Subject: Re: [nmr_sparky] Peak list (Sparky format) from chemical shift data of BMRB (NMR Star) format
From: eiso
Date: Jun 17, 2008

Previous: 516

ankit gupta wrote:

Hi All,

I have mailed earlier in the group but it seems my mail didnt reach
anyone. I have been trying to get peak lists that can be read in sparky
(list format) from NMR-STAR format( BMRB-deposited format for NMR). I
want to compare my HSQC spectrum by overlaying peaks that were
determined earlier. Does anyone has any written script for this? Any
other program available online?

Ankit

sounds like you want to create a HSQC peaklist from a shift list, correct?
15N or 13C HSQC peaklist?

the NMR-STAR format is a moving target so I dont know if it will work
but you might try my ass2shift.awk script on it. otherwise I would
use an editor to make a file with just the residue nr,name and atom
name and the shift. with e.g. nedit thats fairly simple, you can select
colums and delete and/or more them around

you can use shifts2sparky-rl.awk to get a sparky resonance list, like:

%% shifts2sparky-rl.awk in-list.shifts sparky-reson.list

have a look a predict.awk for creating a peak list for a HSQC
or other spectrum from a shift list.

you can find all these scripts at http://nmr2.chem.uu.nl/~eiso/help/

goodluck Eiso