Nearest-neighbor NMR spectroscopy: categorizing spectral peaks by their adjacent nuclei.

ABSTRACT: Methyl-NMR enables atomic-resolution studies of structure and dynamics of large proteins in solution. However, resonance assignment remains challenging. The problem is to combine existing structural informational with sparse distance restraints and search for the most compatible assignment among the permutations. Prior classification of peaks as either from isoleucine, leucine, or valine reduces the search space by many orders of magnitude. However, this is hindered by overlapped leucine and valine frequencies. In contrast, the nearest-neighbor nuclei, coupled to the methyl carbons, resonate in distinct frequency bands. Here, we develop a framework to imprint additional information about passively coupled resonances onto the observed peaks. This depends on simultaneously orchestrating clos

SUBMITTER: Behera SP 

PROVIDER: S-EPMC7642304 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature