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Reduced dataset #1

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3fd15bc
The reduced dataset
ebur-nmr Jan 30, 2026
3c87076
FLYA input data added.
ptaszeg6 Feb 6, 2026
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15 changes: 15 additions & 0 deletions 1VDY/flya_input_files/CALC.cya
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Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
peaks:=HNCO,HNcaCO,HNCACB,HNCA,HSQC_hsqcedetf3gpsi2,CBCAcoNH,HNcoCA
assigncs_accH=0.03
assigncs_accC=0.4
assigncs_accN=assigncs_accC
tolerance:=$assigncs_accH,$assigncs_accH,$assigncs_accC
randomseed=101
analyzeassign_group := BB: N H CA CB C

command select_atoms
atom select "N H CA CB C"
end


shiftassign_quick=.false.
flya runs=20 assignpeaks=$peaks structure=
209 changes: 209 additions & 0 deletions 1VDY/flya_input_files/CBCAcoNH.peaks
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Original file line number Diff line number Diff line change
@@ -0,0 +1,209 @@
# Number of dimensions 3
#FORMAT xeasy3D
#INAME 1 N
#INAME 2 C
#INAME 3 HN
#SPECTRUM CBCAcoNH N C HN
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119 121.3 57.1 9.3 1 U 2.000E+00 0.000E+00 e 0 0 0 0
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202 110.4 56.0 8.24 1 U 2.000E+00 0.000E+00 e 0 0 0 0
203 110.4 61.9 8.24 1 U 1.000E+00 0.000E+00 e 0 0 0 0
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