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Probing the excited-state chemical shifts and exchange parameters by nitrogen-decoupled amide proton chemical exchange saturation transfer (HNdec-CEST).

Qinglin WuBenjamin A FentonJessica L WojtaszekPei Zhou
Published in: Chemical communications (Cambridge, England) (2018)
CEST-NMR spectroscopy is a powerful tool for probing the conformational dynamics of macromolecules. We present a HNdec-CEST experiment that simplifies the relaxation matrix, reduces fitting parameters, and enhances signal resolution. Importantly, fitting of HNdec-CEST profiles enables robust extraction of exchange rates as well as excited-state chemical shifts and populations.
Keyphrases
  • single molecule
  • molecular dynamics simulations
  • molecular dynamics