Subject: Re: [nmr_sparky] Combining 'prot' files from 3D 15N NOESY and 13C NOESY
From: Jinwon Jung
Date: May 25, 2007
Previous: 378 Next: 380
Hi,
most simple solution is using two prot file simulatenously, but as
seperate files.
On CALC.cya, write like this:
peaks := C.peaks,N.peaks # names of NOESY peak lists
prot := C.prot,N.prot # names of chemical shift lists
then CYANA will use two prot files for two peaks file respectively as
their order.
and if you open two spectrum with thier on assignment in same session,
the resulting chemical shift generated by xe command will be
averaged values.
If you really like to handle two spectrum seperately in same session,
you should define condition. Condition can be defined under st
menu and each conditions has their own resonance list. Prot files from
xe command also make different files.
Jinwon
On 5/25/07, Vivek anand vivek_subra@... wrote:
Hi, Thank you for your suggestions. I did open the 13C and 15N NOESY spectra
in the same Sparky session. I manually assigned NOESY spectra. Since I am
not very familiar with Sparky with great extent, can you please tell me how
do I put the xeasy header manually in the peaks file?
Many Thanks,
Vivek
Mandar T. Naik mandarn@... wrote:
Hi
Please open both 13C and 15N spectra in the same Sparky session. If you
havent manually assigned NOESY, please also load your resonance list
using rl. Now run xe. You need to put the xeasy header manually in the
peaks file. Hope this helps.
-mandar
On Friday 25 May 2007 17:30, Dr. S. Vivekanandan wrote:
Dear Sparky Users,
1. I have analysed all the backbone and sidechain peaks using
backbone and sidechain experiments.
2. I analysed 3D 15N-NOESY and created chemical shift files and peak
file (xe command - click write shifts (filename.prot), and click
write peaks (filename.peaks)
3. I analysed 3D 13C-NOESY and created chemical shift files and peak
file (xe command - click write shifts (filename.prot) and click
write peaks-(filename.peaks)
I use CYANA formy structural calculation.
The chemical shift files (filename.prot) that I derived from 13C
NOESY and 15N NOESY contains different numbers for the same atoms.
This creates problem while running CYANA as the assignment is
different due to two different prot files. I combined two prot
files into one using all_prot.cya which basically combines all the
chemical shifts to one file. But still I am unable to use both my
15N NOESY constaraints and 13C-NOESY constraints together. Can any
one suggest me the solution to this kind of problems I face in
SPARKY. Many Thanks,
Vivekanandan Ph.D
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:: Jung, Jinwon. Ph.D.
:: 정진원(鄭鎭沅)
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