ShiftCrypt: a web server to understand and biophysically align proteins through their NMR chemical shift values.

ABSTRACT: Nuclear magnetic resonance (NMR) spectroscopy data provides valuable information on the behaviour of proteins in solution. The primary data to determine when studying proteins are the per-atom NMR chemical shifts, which reflect the local environment of atoms and provide insights into amino acid residue dynamics and conformation. Within an amino acid residue, chemical shifts present multi-dimensional and complexly cross-correlated information, making them difficult to analyse. The ShiftCrypt method, based on neural network auto-encoder architecture, compresses the per-amino acid chemical shift information in a single, interpretable, amino acid-type independent value that reflects the biophysical state of a residue. We here present the ShiftCrypt web server, which makes the method readily av

SUBMITTER: Orlando G 

PROVIDER: S-EPMC7319548 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature