Hello Marie-Laurence-- > > Our lab recently switched from XPLOR-NIH version 2.19 to version > 2.33. It would seem that the former proton stereospecificity (HD** > or HG**) in the NOE restraint files have changed to only accept HD(1 > or 2)* or HG(1 or 2)*.
I apologize. This is a bug- it will be fixed in the next release. However, you should be able to use simply HD* or HG* in this case. > My methyl protons aren't stereospecifically assigned and I was > wondering how XPLOR is treating those proton and how we keep the > ambiguity? sum averaging is usually used, which usually effectively picks out the shortest distance. > Do we have to use the potential > described in: > > 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 That algorithm is not implemented for distance restraints, and I'm not convinced it will work particularly well. Sum averaging is probably a better bet. 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
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