Protein Structural Information Derived from NMR Chemical Shift with the Neural Network Program TALOS-N.
 

Protein Structural Information Derived from NMR Chemical Shift with the Neural Network Program TALOS-N.

Protein Structural Information Derived from NMR Chemical Shift with the Neural Network Program TALOS-N.

Methods Mol Biol. 2015;1260:17-32

Authors: Shen Y, Bax A

Abstract
Chemical shifts are obtained at the first stage of any protein structural study by NMR spectroscopy. Chemical shifts are known to be impacted by a wide range of structural factors, and the artificial neural network based TALOS-N program has been trained to extract backbone and side-chain torsion angles from (1)H, (15)N, and (13)C shifts. The program is quite robust and typically yields backbone torsion angles for more than 90 % of the residues and side-chain ? 1 rotamer information for about half of these, in addition to reliably predicting secondary structure. The use of TALOS-N is illustrated for the protein DinI, and torsion angles obtained by TALOS-N analysis from the measured chemical shifts of its backbone and (13)C(?) nuclei are compared to those seen in a prior, experimentally determined structure. The program is also particularly useful for generating torsion angle restraints, which then can be used during standard NMR protein structure calculations.


PMID: 25502373 [PubMed - in process]



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