Minimizing Pervasive Artifacts in 4D Covariance Maps for Protein Side Chain NMR Assignments.

ABSTRACT: Nuclear magnetic resonance (NMR) is a mainstay of biophysical studies that provides atomic level readouts to formulate molecular mechanisms. Side chains are particularly important to derive mechanisms involving proteins as they carry functional groups, but NMR studies of side chains are often limited by challenges in assigning their signals. Here, we designed a novel computational method that combines spectral derivatives and matrix square-rooting to produce reliable 4D covariance maps from routinely acquired 3D spectra and facilitates side chain resonance assignments. Thus, we generate two 4D maps from 3D-HcccoNH and 3D-HCcH-TOCSY spectra that each help overcome signal overlap or sensitivity losses. These 4D maps feature HC-HSQCs of individual side chains that can be paired to assigned ba

SUBMITTER: Kancherla AK 

PROVIDER: S-EPMC8480538 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature