ArticleJournal of biomolecular NMR1999
C alpha and C beta carbon-13 chemical shifts in proteins from an empirical database.
Article in Journal of biomolecular NMR, 1999. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 71 papers.
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71 citing papers in PubMed.
- DR and SPIT: Statistical approaches for identifying transient structure in intrinsically disordered proteins via NMR chemical shifts.Protein science : a publication of the Protein Society · 2025Article
- UCBShift 2.0: Bridging the Gap from Backbone to Side Chain Protein Chemical Shift Prediction for Protein Structures.Journal of the American Chemical Society · 2024Article
- Structural basis of epitope recognition by anti-alpha-synuclein antibodies MJFR14-6-4-2.NPJ Parkinson's disease · 2024Article
- The influence of random-coil chemical shifts on the assessment of structural propensities in folded proteins and IDPs.RSC advances · 2023Review
- Structure and Dynamics of Spider Silk Studied with Solid-State Nuclear Magnetic Resonance and Molecular Dynamics Simulation.Molecules (Basel, Switzerland) · 2020Review
- Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data.Chemical science · 2020Article
- Chemical shifts in molecular solids by machine learning.Nature communications · 2018Article
- Dynamics of the Proline-Rich C-Terminus of Huntingtin Exon-1 Fibrils.The journal of physical chemistry. B · 2018Article
- AutomaticJournal of biomolecular NMR · 2018Article
- Correlated motions of C'-N and CJournal of biomolecular NMR · 2018Article
- Development and Validation of 2D Difference Intensity Analysis for Chemical Library Screening by Protein-Detected NMR Spectroscopy.Chembiochem : a European journal of chemical biology · 2018Article
- Grb2 carboxyl-terminal SH3 domain can bivalently associate with two ligands, in an SH3 dependent manner.Scientific reports · 2017Article
- Error assessment in molecular dynamics trajectories using computed NMR chemical shifts.Computational & theoretical chemistry · 2017Article
- Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria.Journal of biomolecular NMR · 2016Article
- Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes.Nucleic acids research · 2014Article
- Using quantum mechanical approaches to study biological systems.Accounts of chemical research · 2014Article
- Physics-based method to validate and repair flaws in protein structures.Proceedings of the National Academy of Sciences of the United States of America · 2013Article
- 13C structuring shifts for the analysis of model β-hairpins and β-sheets in proteins: diagnostic shifts appear only at the cross-strand H-bonded residues.Journal of biomolecular NMR · 2013Article
- Expanding the repertoire of amyloid polymorphs by co-polymerization of related protein precursors.The Journal of biological chemistry · 2013Article
- Probing slowly exchanging protein systems via ¹³Cα-CEST: monitoring folding of the Im7 protein.Journal of biomolecular NMR · 2013Article
11 more citing papers are in PubMed but not listed here.
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3 authors.
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Abstract
We have constructed an extensive database of 13C C alpha and C beta chemical shifts in proteins of solution, for proteins of which a high-resolution crystal structure exists, and for which the crystal structure has been shown to be essentially identical to the solution structure. There is no systematic effect of temperature, reference compound, or pH on reported shifts, but there appear to be differences in reported shifts arising from referencing differences of up to 4.2 ppm. The major factor affecting chemical shifts is the backbone geometry, which causes differences of ca. 4 ppm between typical alpha-helix and beta-sheet geometries for C alpha, and of ca. 2 ppm for C beta. The side-chain dihedral angle chi 1 has an effect of up to 0.5 ppm on the C alpha shift, particularly for amino acids with branched side-chains at C beta. Hydrogen bonding to main-chain atoms has an effect of up to 0.9 ppm, which depends on the main-chain conformation. The sequence of the protein and ring-current shifts from aromatic rings have an insignificant effect (except for residues following proline). There are significant differences between different amino acid types in the backbone geometry dependence; the amino acids can be grouped together into five different groups with different phi, psi shielding surfaces. The overall fit of individual residues to a single non-residue-specific surface, incorporating the effects of hydrogen bonding and chi 1 angle, is 0.96 ppm for both C alpha and C beta. The results from this study are broadly similar to those from ab initio studies, but there are some differences which could merit further attention.
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