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Schwarzinger, Stephan ; Kroon, Gerard J. A. ; Foss, Ted R. ; Chung, John ; Wright, Peter E. ; Dyson, H. Jane:
Sequence-Dependent Correction of Random Coil NMR Chemical Shifts.
In: Journal of the American Chemical Society.
Bd. 123
(2001)
Heft 13
.
- S. 2970-2978.
ISSN 1520-5126
DOI: https://doi.org/10.1021/ja003760i
Abstract
Random coil chemical shifts are commonly used to detect secondary structure elements in proteins in chemical shift index calculations. While this technique is very reliable for folded proteins, application to unfolded proteins reveals significant deviations from measured random coil shifts for certain nuclei. While some of these deviations can be ascribed to residual structure in the unfolded protein, others are clearly caused by local sequence effects. In particular, the amide nitrogen, amide proton, and carbonyl carbon chemical shifts are highly sensitive to the local amino acid sequence. We present a detailed, quantitative analysis of the effect of the 20 naturally occurring amino acids on the random coil shifts of 15NH, 1HN, and 13CO resonances of neighboring residues, utilizing complete resonance assignments for a set of five-residue peptides Ac-G-G-X-G-G-NH2. The work includes a validation of the concepts used to derive sequence-dependent correction factors for random coil chemical shifts, and a comprehensive tabulation of sequence-dependent correction factors that can be applied for amino acids up to two residues from a given position. This new set of correction factors will have important applications to folded proteins as well as to short, unstructured peptides and unfolded proteins.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Institutionen der Universität: | Fakultäten Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie Forschungseinrichtungen > Zentrale wissenschaftliche Einrichtungen > Nordbayerisches Zentrum für NMR-Spektroskopie - NMR-Zentrum |
| Titel an der UBT entstanden: | Nein |
| Themengebiete aus DDC: | 500 Naturwissenschaften und Mathematik > 500 Naturwissenschaften |
| Eingestellt am: | 07 Aug 2019 08:40 |
| Letzte Änderung: | 26 Sep 2024 07:31 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/51781 |