DOI: 10.1126/science.8502992. Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: an ab Initio Approach

Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: an ab Initio Approach

10.1126/science.8502992

Crossref journal-article

American Association for the Advancement of Science (AAAS)

Science (221)

Abstract

Recent theoretical developments permit the prediction of 1 H, 13 C, 15 N, and 19 F nuclear magnetic resonance chemical shifts in proteins and offer new ways of analyzing secondary and tertiary structure as well as for probing protein electrostatics. For 13 C, φ, ψ torsion angles dominate shielding for Cα and Cβ, but the addition of hydrogen bonding and electrostatics gives even better accord with experiment. For 15 N H , side chain (χ 1 ) torsion angles are also important, as are nearest neighbor sequence effects, whereas for 1 H N , hydrogen bonding is particularly significant. For 19 F, weak or long-range electrostatic fields dominate 19 F shielding nonequivalencies. The ability to predict chemical shifts in proteins from known or test structures opens new avenues to structure refinement or determination, especially for condensed systems.

Bibliography

de Dios, A. C., Pearson, J. G., & Oldfield, E. (1993). Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: an ab Initio Approach. Science, 260(5113), 1491â1496.

Authors 3

Angel C. de Dios (first)
John G. Pearson (additional)
Eric Oldfield (additional)

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Dates

Type	When
Created	18 years, 10 months ago (Oct. 5, 2006, 7:05 p.m.)
Deposited	1 year, 7 months ago (Jan. 15, 2024, 6:24 a.m.)
Indexed	2 weeks, 6 days ago (Aug. 5, 2025, 8:21 a.m.)
Issued	32 years, 2 months ago (June 4, 1993)
Published	32 years, 2 months ago (June 4, 1993)
Published Print	32 years, 2 months ago (June 4, 1993)

Funders 0

None

BibTeX

@article{de_Dios_1993, title={Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: an ab Initio Approach}, volume={260}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.8502992}, DOI={10.1126/science.8502992}, number={5113}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={de Dios, Angel C. and Pearson, John G. and Oldfield, Eric}, year={1993}, month=jun, pages={1491–1496} }

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