Chemical Shifts in Proteins: An Ab Initio Study of Carbon-13 Nuclear Magnetic Resonance Chemical Shielding in Glycine, Alanine, and Valine Residues

Angel C. de Dios; John G. Pearson; Eric Oldfield

doi:10.1021/ja00074a051

Chemical Shifts in Proteins: An Ab Initio Study of Carbon-13 Nuclear Magnetic Resonance Chemical Shielding in Glycine, Alanine, and Valine Residues

Angel C. de Dios, John G. Pearson, Eric Oldfield

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Using gauge-including atomic orbital self-consistent field ab initio quantum chemical methods, we have computed the effects of bond lengths, bond angles, and torsion angles on the carbon-13 chemical shielding of C^α (and C^β) sites in model fragments for glycine, alanine, and valine residues in proteins. Predicted chemical shieldings are highly sensitive to bond length variations, and we show that it is essential to relax or energy minimize protein structures (to remove large errors associated with bond length uncertainties) in order to successfully predict experimental ¹³C NMR spectra.

Original language	English (US)
Pages (from-to)	9768-9773
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	115
Issue number	21
DOIs	https://doi.org/10.1021/ja00074a051
State	Published - Oct 1 1993

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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AB - Using gauge-including atomic orbital self-consistent field ab initio quantum chemical methods, we have computed the effects of bond lengths, bond angles, and torsion angles on the carbon-13 chemical shielding of Cα (and Cβ) sites in model fragments for glycine, alanine, and valine residues in proteins. Predicted chemical shieldings are highly sensitive to bond length variations, and we show that it is essential to relax or energy minimize protein structures (to remove large errors associated with bond length uncertainties) in order to successfully predict experimental 13C NMR spectra.

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Chemical Shifts in Proteins: An Ab Initio Study of Carbon-13 Nuclear Magnetic Resonance Chemical Shielding in Glycine, Alanine, and Valine Residues

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