Factors affecting the use of 13C(alpha) chemical shifts to determine, refine, and validate protein structures.

@article{Vila2008FactorsAT,
  title={Factors affecting the use of 13C(alpha) chemical shifts to determine, refine, and validate protein structures.},
  author={Jorge A. Vila and Harold A. Scheraga},
  journal={Proteins},
  year={2008},
  volume={71 2},
  pages={641-54}
}
Interest centers here on the analysis of two different, but related, phenomena that affect side-chain conformations and consequently 13C(alpha) chemical shifts and their applications to determine, refine, and validate protein structures. The first is whether 13C(alpha) chemical shifts, computed at the DFT level of approximation with charged residues is a better approximation of observed 13C(alpha) chemical shifts than those computed with neutral residues for proteins in solution. Accurate… CONTINUE READING

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