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. 2007 Jun;38(2):139-50.
doi: 10.1007/s10858-007-9156-8. Epub 2007 Apr 14.

A new model for chemical shifts of amide hydrogens in proteins

Seongho Moon  1 , David A Case
Affiliations

A new model for chemical shifts of amide hydrogens in proteins

Seongho Moon et al. J Biomol NMR. 2007 Jun.

Abstract

We propose a new computational model to predict amide proton chemical shifts in proteins. In addition to the ring-current, susceptibility and electrostatic effects of earlier models, we add a hydrogen-bonding term based on density functional calculations of model peptide-peptide and peptide-water systems. Both distance and angular terms are included, and the results are rationalized in terms of natural bond orbital analysis of the interactions. Comparison to observed shifts for 15 proteins shows a significant improvement over existing structure-shift correlations. These additions are incorporated in a new version of the SHIFTS program.

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References

    1. Biochemistry. 1990 Aug 7;29(31):7201-14 - PubMed
    1. Biochemistry. 1999 Nov 30;38(48):15962-9 - PubMed
    1. J Biomol NMR. 1997 Sep;10(2):129-42 - PubMed
    1. J Biomol NMR. 1999 Mar;13(3):289-302 - PubMed
    1. J Comput Chem. 2003 Dec;24(16):1999-2012 - PubMed

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