期刊
JOURNAL OF BIOMOLECULAR NMR
卷 24, 期 2, 页码 149-154出版社
KLUWER ACADEMIC PUBL
DOI: 10.1023/A:1020997118364
关键词
C-13 chemical shifts; cis peptide bond; peptide bond conformation; proline; protein structure
The chemical shift difference (delta[C-13(beta)] - delta[C-13]) is a reference-independent indicator of the Xaa-Pro peptide bond conformation. Based on a statistical analysis of the C-13 chemical shifts of 1033 prolines from 304 proteins deposited in the BioMagRes database, a software tool was created to predict the probabilities for cis or trans conformations of Xaa-Pro peptide bonds. Using this approach, the conformation at a given Xaa-Pro bond can be identified in a simple NOE-independent way immediately after obtaining its NMR resonance assignments. This will allow subsequent structure calculations to be initiated using the correct polypeptide chain conformation.
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