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Keywords:

  • aromatic ring;
  • conformational sampling;
  • NMR spectroscopy;
  • proteins;
  • residual dipolar couplings
Thumbnail image of graphical abstract

The use of aromatic 13C–1H residual dipolar couplings (RDCs) to probe the conformational space populated in solution is demonstrated for the protein BPTI. RDCs allow one to assess accuracy of atomic resolution structures and potentially to characterize low-populated subspaces corresponding to “excited states” in conformationally labile systems. They also allow one to assess sampling accuracy of molecular dynamics simulations.