biopython v1.71.0 Bio.NMR.NOEtools

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.

Link to this section Summary

Functions

predictNOE()

Predict the i->j NOE position based on self peak (diagonal) assignments

Link to this section Functions

predictNOE()

Predict the i->j NOE position based on self peak (diagonal) assignments

Parameters

peaklist : xprtools.Peaklist

List of peaks from which to derive predictions

originNuc : str

Name of originating nucleus.

originResNum : int

Index of originating residue.

detectedNuc : str

Name of detected nucleus.

toResNum : int

Index of detected residue.

Returns

returnLine : str

The .xpk file entry for the predicted crosspeak.

Examples

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

Notes

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.