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On the calculation of 3 J αβ-coupling constants for side chains in proteins

Steiner, Denise ; Allison, Jane ; Eichenberger, Andreas ; van Gunsteren, Wilfred

In: Journal of Biomolecular NMR, 2012, vol. 53, no. 3, p. 223-246

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    Titre
    • On the calculation of 3 J αβ-coupling constants for side chains in proteins
    Auteur
    • Steiner, Denise. Laboratory of Physical Chemistry, ETH, Swiss Federal Institute of Technology, 8093, Zurich, Switzerland
    • Allison, Jane. Laboratory of Physical Chemistry, ETH, Swiss Federal Institute of Technology, 8093, Zurich, Switzerland
    • Eichenberger, Andreas. Laboratory of Physical Chemistry, ETH, Swiss Federal Institute of Technology, 8093, Zurich, Switzerland
    • van Gunsteren, Wilfred. Laboratory of Physical Chemistry, ETH, Swiss Federal Institute of Technology, 8093, Zurich, Switzerland
    Type de document
    • Postprint
    Langue
    • Anglais
    Publié dans
    • Journal of Biomolecular NMR, 2012, vol. 53, no. 3, p. 223-246. Springer Netherlands
    Autre version électronique
    Identifiant OAI-PMH
    • oai:doc.rero.ch:322205
    Summary
    Structural knowledge about proteins is mainly derived from values of observables, measurable in NMR spectroscopic or X-ray diffraction experiments, i.e. absorbed or scattered intensities, through theoretically derived relationships between structural quantities such as atom positions or torsional angles on the one hand and observable quantities such as squared structure factor amplitudes, NOE intensities or 3 J-coupling constants on the other. The standardly used relation connecting 3 J-couplings to torsional angles is the Karplus relation, which is used in protein structure refinement as well as in the evaluation of simulated properties of proteins. The accuracy of the simple and generalised Karplus relations is investigated using side-chain structural and 3 J αβ-coupling data for three different proteins, Plastocyanin, Lysozyme, and FKBP, for which such data are available. The results show that the widely used Karplus relations are only a rough estimate for the relation between 3 J αβ-couplings and the corresponding χ1-angle in proteins