Rapid and accurate calculation of protein 1H, 13C and 15N chemical shifts

@article{Neal2003RapidAA,
  title={Rapid and accurate calculation of protein 1H, 13C and 15N chemical shifts},
  author={Stephen Neal and Alex M. Nip and Haiyan Zhang and David Scott Wishart},
  journal={Journal of Biomolecular NMR},
  year={2003},
  volume={26},
  pages={215-240}
}
A computer program (SHIFTX) is described which rapidly and accurately calculates the diamagnetic 1H, 13C and 15N chemical shifts of both backbone and sidechain atoms in proteins. The program uses a hybrid predictive approach that employs pre-calculated, empirically derived chemical shift hypersurfaces in combination with classical or semi-classical equations (for ring current, electric field, hydrogen bond and solvent effects) to calculate 1H, 13C and 15N chemical shifts from atomic coordinates… 

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