chemical shift constraints

John Kuszewski johnk at spork.niddk.nih.gov
Mon Sep 30 14:41:27 EST 1996


Elias Br|ms wrote:
> 
> Professor Sybren Wijmenga at the Department of Medical Biochemistry
> and Biophysics at Umea University, Sweden, needs in X-PLOR "the
> possibility for chemical shift constraints in NMR structure 
> refinement of nucleic acids".
> Is this something the latest version of X-PLOR can do? 
> If not, has it been implemented by someone else?

No, the chemical shift code I contributed to the new xplor doesn't
know how to take nucleic acid effects into account.  As far as I know,
no one else has a nucleic acid chemical shift refinement package, but
David Case is working on a set of chemical shift parameters for nucleic
acids.  When his method becomes available, then I should be able to get
it implemented in xplor relatively quickly.


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John Kuszewski                     ||  |/  /|  ||      
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