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@article{Vila_2009,  doi = {10.1073/pnas.0908833106}, {10.1002/jcc.21105},  url = {http://dx.doi.org/10.1073/pnas.0908833106}, {http://dx.doi.org/10.1002/jcc.21105},  year = {2009},  month = {sep}, {apr},  publisher = {Proceedings of the National Academy of Sciences}, {Wiley-Blackwell},  volume = {106}, {30},  number = {40}, {6},  pages = {16972--16977}, {884--892},  author = {J. {Jorge  A. Vila and Y. A. Arnautova and O. H{\'{e}}ctor  A. Martin Baldoni  and H. Harold  A. Scheraga}, title = {{Quantum-mechanics-derived 13C~ {{Performance of density functional models to reproduce observed 13 C $\upalpha$  chemical shift server ({CheShift}) for protein structure validation}}, shifts of proteins in solution}},  journal = {Proceedings of the National Academy of Sciences}, {J. Comput. Chem.},  }