A solid state 13C NMR, crystallographic, and quantum chemical investigation of chemical shifts and hydrogen bonding in histidine dipeptides.

@article{Cheng2005ASS,
  title={A solid state 13C NMR, crystallographic, and quantum chemical investigation of chemical shifts and hydrogen bonding in histidine dipeptides.},
  author={Feng Cheng and Haihong Sun and Yong Zhang and Dushyant Mukkamala and Eric Oldfield},
  journal={Journal of the American Chemical Society},
  year={2005},
  volume={127 36},
  pages={12544-54}
}
We report the first solid-state NMR, crystallographic, and quantum chemical investigation of the origins of the 13C NMR chemical shifts of the imidazole group in histidine-containing dipeptides. The chemical shift ranges for Cgamma and Cdelta2 seen in eight crystalline dipeptides were very large (12.7-13.8 ppm); the shifts were highly correlated (R2= 0.90) and were dominated by ring tautomer effects and intermolecular interactions. A similar correlation was found in proteins, but only for… CONTINUE READING