Abstract
The chemical shift difference (δ[13Cβ] − δ[13Cγ]) is a reference-independent indicator of the Xaa-Pro peptide bond conformation. Based on a statistical analysis of the 13C 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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Schubert, M., Labudde, D., Oschkinat, H. et al. A software tool for the prediction of Xaa-Pro peptide bond conformations in proteins based on 13C chemical shift statistics. J Biomol NMR 24, 149–154 (2002). https://doi.org/10.1023/A:1020997118364
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DOI: https://doi.org/10.1023/A:1020997118364