NMR chemical shifts and structure refinement in proteins

David D. Laws; Angel C. de Dios; Eric Oldfield

doi:10.1007/BF00174614

NMR chemical shifts and structure refinement in proteins

David D. Laws, Angel C. de Dios, Eric Oldfield

Chemistry

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

Abstract

Computation of the ¹³C^α chemical shifts (or shieldings) of glycine, alanine and valine residues in bovine and Drosophila calmodulins and Staphylococcal nuclease, and comparison with experimental values, is reported using a gauge-including atomic orbital quantum-chemical approach. The full ≈24 ppm shielding range is reproduced (overall r.m.s.d.=1.4 ppm) using 'optimized' protein structures, corrected for bond-length/bond-angle errors, and rovibrational effects.

Original language	English (US)
Pages (from-to)	607-612
Number of pages	6
Journal	Journal of Biomolecular NMR
Volume	3
Issue number	5
DOIs	https://doi.org/10.1007/BF00174614
State	Published - Sep 1993

Keywords

Ab initio
Calmodulin
Chemical shift
Staphylococcal nuclease

ASJC Scopus subject areas

Biochemistry
Spectroscopy

Online availability

10.1007/BF00174614

Library availability

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T1 - NMR chemical shifts and structure refinement in proteins

AU - Laws, David D.

AU - de Dios, Angel C.

AU - Oldfield, Eric

PY - 1993/9

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AB - Computation of the 13Cα chemical shifts (or shieldings) of glycine, alanine and valine residues in bovine and Drosophila calmodulins and Staphylococcal nuclease, and comparison with experimental values, is reported using a gauge-including atomic orbital quantum-chemical approach. The full ≈24 ppm shielding range is reproduced (overall r.m.s.d.=1.4 ppm) using 'optimized' protein structures, corrected for bond-length/bond-angle errors, and rovibrational effects.

KW - Ab initio

KW - Calmodulin

KW - Chemical shift

KW - Staphylococcal nuclease

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SP - 607

EP - 612

JO - Journal of Biomolecular NMR

JF - Journal of Biomolecular NMR

IS - 5

ER -

NMR chemical shifts and structure refinement in proteins

Abstract

Keywords

ASJC Scopus subject areas

Online availability

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