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
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
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