Hello Andras-- > > Hello Charles, > > Thank you very much for your answers. > > >> 2. How does the XPLOR-NIH handle the distance restraints of those methyl > >> (HG2* > >> etc.), methylene (HB* etc) as well as aromatic protons (HE* etc) where > >> there is > >> only one observed chemical shift? Does it create a pseudoatom with averaged > >> coordinates? If so, should I increase the upper bound of these restraints > >> to > >> make sure that the distances will be valid for the real atoms as > >> well? > > >There is usually no pseudo-atom when dealing with methyls- usually > >1/r^6 sum averaging is used, but the upper bounds may be increased by > >0.5 Angstrom for methyls only. > > What is the situation with the side-chain methylene and especially > with the aromatic protons (HE*, HD* of Phe and Tyr)? Do I need to do > the same?
The standard procedure is to leave these ambiguous for distance restraints, but not to modify the distance ranges. Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
