Chemical shift transfer: an effective strategy for protein NMR assignment with ARTINA.

ABSTRACT: Chemical shift transfer (CST) is a well-established technique in NMR spectroscopy that utilizes the chemical shift assignment of one protein (source) to identify chemical shifts of another (target). Given similarity between source and target systems (e.g., using homologs), CST allows the chemical shifts of the target system to be assigned using a limited amount of experimental data. In this study, we propose a deep-learning based workflow, ARTINA-CST, that automates this procedure, allowing CST to be carried out within minutes or hours of computational time and strictly without any human supervision. We characterize the efficacy of our method using three distinct synthetic and experimental datasets, demonstrating its effectiveness and robustness even when substantial differences exist betw

SUBMITTER: Wetton H 

PROVIDER: S-EPMC10581199 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature