NOEtools: For predicting NOE coordinates from assignment data.
The input and output are modelled on nmrview peaklists. This modules is suitable for directly generating an nmrview peaklist with predicted crosspeaks directly from the input assignment peaklist.
predictNOE(peaklist, originNuc, detectedNuc, originResNum, toResNum)¶
Predict the i->j NOE position based on self peak (diagonal) assignments.
List of peaks from which to derive predictions
Name of originating nucleus.
Index of originating residue.
Name of detected nucleus.
Index of detected residue.
The .xpk file entry for the predicted crosspeak.
The initial peaklist is assumed to be diagonal (self peaks only) and currently there is no checking done to insure that this assumption holds true. Check your peaklist for errors and off diagonal peaks before attempting to use predictNOE.
Using predictNOE(peaklist,”N15”,”H1”,10,12) where peaklist is of the type xpktools.peaklist would generate a .xpk file entry for a crosspeak that originated on N15 of residue 10 and ended up as magnetization detected on the H1 nucleus of residue 12