The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.
A software tool for the prediction of Xaa-Pro peptide bond conformations in proteins based on 13C chemical shift statistics
Abstract
The chemical shift difference (delta[13C(beta)]-delta[13C(gamma)]) is a reference-independent indicator of the Xaa-Pro peptide bond conformation. Based on a statistical analysis of the 13C chemical shifts of 1,033 prolines from 304 proteins deposited in the BioMagRes database, a software tool was created to predict the probabilities for cis or trans conformations of Xaa-Pro peptide bonds. Using this approach, the conformation at a given Xaa-Pro bond can be identified in a simple NOE-independent way immediately after obtaining its NMR resonance assignments. This will allow subsequent structure calculations to be initiated using the correct polypeptide chain conformation.
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“For trans-proline residues, the differences between the Cβ and Cγ chemical shifts are close to 4.5 p.p.m., whereas corresponding values for cis-proline residues are near 9.6 p.p.m. [53].”
From Differential conformational dynamics in the closely homologous FK506-binding domains of FKBP51 and FKBP52 (2014) · cites this paper as [53]
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Metadata
- Authors
- Schubert, M., Labudde, D., Oschkinat, H., & Schmieder, P.
- Affiliations
- Leibniz-Forschungsinstitut für Molekulare Pharmakologie (DE)
- Corresponding author
- Labudde, Dirk
- Venue
- Journal of Biomolecular NMR
- Published
- 2002-10
- Volume
- 24
- Issue
- 2
- Pages
- 149-154
- ISSN
- 0925-2738 (ISSN-L)
- 1573-5001
- OpenAlex
- W2127886370
- Cited by
- 351
- References
- 24
- Citations by year
- 2026: 18 · 2025: 8 · 2024: 15 · 2023: 9 · 2022: 12 · 2021: 28 · 2020: 16 · 2019: 17 · 2018: 21 · 2017: 18 · 2016: 14 · 2015: 15 · 2014: 12 · 2013: 11 · 2012: 13
- FWCI
- 3.36
- Type
- journal article
- Language
- en
- Open access
- closed
- Licence
- Locations
- Journal of Biomolecular NMR (publishedVersion)
- PubMed (publishedVersion)
- Funders
- Deutsche Forschungsgemeinschaft
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Physical Sciences › Chemistry › Spectroscopy › Advanced NMR Techniques and Applications
- Physical Sciences › Chemistry › Spectroscopy › Molecular spectroscopy and chirality
- Keywords
- cis-trans conformation, 13C NMR chemical shifts, chemical shift differences, proline, conformational prediction, NMR resonance assignment, peptide conformation
- MeSH terms
- Amino Acids, Carbon Isotopes, Hydrogen Bonding, Models, Molecular, Peptides, Proline, Protein Conformation, Proteins, Software, Stereoisomerism, Thermodynamics, Computational Biology, Nuclear Magnetic Resonance, Biomolecular
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- CoChat. (2026). Citation check: A software tool for the prediction of Xaa-Pro peptide bond conformations in proteins based on 13C chemical shift statistics. https://app.cochat.ai/papers/10.1023/a:1020997118364
- The paper
- Schubert, M., Labudde, D., Oschkinat, H., & Schmieder, P. (2002). A software tool for the prediction of Xaa-Pro peptide bond conformations in proteins based on 13C chemical shift statistics. Journal of Biomolecular NMR. https://doi.org/10.1023/a%3A1020997118364
