Dear David,
For the N-terminal arginine only the H3 proton should be missing, not any other atoms - that’s because of the default XEASY atom naming libraries we used for the mapping, which I think do not have that protonation state.
The ornithine is another issue… you have to first create an XEASY naming system for the ornithine, then add an ‘AtomSysName’ for all the chemAtoms in there, plus tag on a serial number as application data for the XEASY export. I used to have scripts for that but can’t find them, will see if I can dig one up and forward it to you.
Best,
Wim
> On 21 Feb 2017, at 06:40, David Kastner <[log in to unmask]> wrote:
>
> CCPNMR community,
> I have been having trouble exporting an XEASY shift file and a peak file because there is an ornithine in my sequence. How could I add to the XEASY library in CCPNMR? I've done a lot of research and feel that this would fix my errors. For example:
>
> Warning: no XEASY serial number for Arg ('start','prot:H3,HH12'), sysName H3
> Warning: no XEASY serial number for Orn ('middle','neutral'), sysName CG
>
> It makes sense that the XEASY library that CCPNMR uses doesn't have information on Ornithine but it seems strange that it lacks information on a terminal arginine residue. If anyone knows anything about working with the built in XEASY in CCPNMR I would love to hear your thoughts!
>
> Sincerely,
> David Kastner
> Brigham Young University
> Department of Biophysics
---------------------------------------------------------------------------------------
Prof. Dr. Wim Vranken
[log in to unmask] Tel: +32 (0)2 6291996 (VUB)
+32 (0)2 6505943 (IB^2)
Building E, 5th Floor, E5.03, Pleinlaan 2
1050 Brussels, Belgium
VUB - Structural Biology Brussels,
VIB - Structural Biology Research Center (SBRC)
ULB-VUB - Interuniversity Institute of Bioinformatics in Brussels (IB^2)
Director, http://ibsquare.be/
---------------------------------------------------------------------------------------
