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    A methionine chemical shift based order parameter characterizing global protein dynamics

    , Article ChemBioChem ; 2020 Chashmniam, S ; Teixeira, J. M. C ; Paniagua, J. C ; Pons, M ; Sharif University of Technology
    Wiley-VCH Verlag  2020
    Abstract
    Coupling of side chain dynamics over long distances is an important component of allostery. Methionine side chains show the largest intrinsic flexibility among methyl-containing residues but the actual degree of conformational averaging depends on the proximity and mobility of neighboring residues. The 13C NMR chemical shifts of the methyl groups of methionine residues located at long distances in the same protein show a similar scaling with respect to the values predicted from the static X-ray structure by quantum methods. This results in a good linear correlation between calculated and observed chemical shifts. The slope is protein dependent and ranges from zero for the highly flexible...