Hello Agnieszka-- > I am trying to calculate structure from NOESY restraints, however I > have some nondegenerate but not stereospecifically assigned methyl and > methylene protons. Is there a possibility to use floating assignment > potential described in this reference: > Kuszewski, J., Gronenborn, A.M. & Clore, G.M. (1996) A potential > involving multiple proton chemical shift restraints for > non-stereospecifically assigned methyl and methylene protons. J. > Magn. Reson. Series B 112, 79-81. ? > Is this an option in protonshifts term?
Yes. To get average/difference fitting, set the DEGEneracy parameter to 2. You can find an example of setting this up at the end of test/protoncshift2.inp in the Xplor-NIH distribution. best regards-- Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
pgpUN7ifZPYLA.pgp
Description: PGP signature
_______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
