Scripts for analysing dipolar couplings

The following are based for usage with NMRVIEW.

Final RDC values are output in three formats for use with SSIA/PALES, CNS and MODULE programmes

They are semi-automated by design.

This is to give the user options to visually inspect the data for any possible missassignements etc..

If anyone wants a completely automated version, let me know and I will work on it.

Protocol

First use ppmj.s to alter chemical shift values of assignemnts by ~ 0.77 ppm for the ppm.out file

Pick peaks for unaligned spectra (summed and substracted components).

Use the ass.tcl script to assign your xpk files

Visually inspect assignments etc...

Save xpk files.

use extractJ.s to get J values for aligned spectra:

Usage:

extractJ.s < xpkfile1> <xpkfile2>

Repeat for the aligned spectra.

Finally use calcrdc.s:

usage: calcrdc.s <unaligned J vlaues> <aligned J values>

out put is by default to:
crap.ssi        (for PALES/SSIA)
crap.tbl        (FOR CNS)
crap.mod       (FOR MODULE)