Robust automated backbone triple resonance NMR assignments of proteins using Bayesian-based simulated annealing.

ABSTRACT: Assignment of resonances of nuclear magnetic resonance (NMR) spectra to specific atoms within a protein remains a labor-intensive and challenging task. Automation of the assignment process often remains a bottleneck in the exploitation of solution NMR spectroscopy for the study of protein structure-dynamics-function relationships. We present an approach to the assignment of backbone triple resonance spectra of proteins. A Bayesian statistical analysis of predicted and observed chemical shifts is used in conjunction with inter-spin connectivities provided by triple resonance spectroscopy to calculate a pseudo-energy potential that drives a simulated annealing search for the most optimal set of resonance assignments. Termed Bayesian Assisted Assignments by Simulated Annealing (BARASA), a C++

SUBMITTER: Bishop AC 

PROVIDER: S-EPMC10030768 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature