A Computational Study of the Effects of 13C–13C Scalar Couplings on 13C CEST NMR Spectra: Towards Studies on a Uniformly 13C-Labeled Protein

Authors

  • Dr. Pramodh Vallurupalli,

    1. Departments of Molecular Genetics, Biochemistry and Chemistry, University of Toronto, 1, King's College Circle, Toronto, Ontario, M5S 1A8 (Canada)
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  • Dr. Guillaume Bouvignies,

    1. Departments of Molecular Genetics, Biochemistry and Chemistry, University of Toronto, 1, King's College Circle, Toronto, Ontario, M5S 1A8 (Canada)
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  • Prof. Lewis E. Kay

    Corresponding author
    1. Departments of Molecular Genetics, Biochemistry and Chemistry, University of Toronto, 1, King's College Circle, Toronto, Ontario, M5S 1A8 (Canada)
    2. Program in Molecular Structure and Function, Hospital for Sick Children, 555 University Avenue, Toronto, Ontario, M5G 1X8 (Canada)
    • Departments of Molecular Genetics, Biochemistry and Chemistry, University of Toronto, 1, King's College Circle, Toronto, Ontario, M5S 1A8 (Canada)
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Abstract

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Read the label: The NMR CEST experiment can be used to reconstruct spectra of sparsely populated, transiently formed protein conformers so long as they exchange with a highly populated ground state with rates of 20–300 s−1. Here we establish that accurate 13C chemical shifts of side-chain carbon nuclei can be obtained from uniformly 13C-labeled samples, without interference from the coupled 13C spin network.

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