Predicting13Cαchemical shifts for validation of protein structures
✍ Scribed by Jorge A. Vila; Myriam E. Villegas; Hector A. Baldoni; Harold A. Scheraga
- Publisher
- Springer Netherlands
- Year
- 2007
- Tongue
- English
- Weight
- 503 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0925-2738
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A simple technique for identifying protein secondary structures through the analysis of backbone 13C chemical shifts is described. It is based on the Chemical-Shift Index [Wishart et al. (1992) Biochemistry, 31, 1647-1651] which was originally developed for the analysis of 1H(alpha) chemical shifts.
Isotropic 13C chemical shifts of the ribose sugar in model RNA nucleosides are calculated using SCF and DFT-GIAO ab initio methods for different combinations of ribose sugar pucker, exocyclic torsion angle, and glycosidic torsion angle. Idealized conformations were obtained using structures that wer