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Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

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Shen, Yang, Bax, Ad·2013·Journal of Biomolecular NMR

Abstract

A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, ≥90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed (ϕ, ψ) torsion angles of ca 12º. TALOS-N also reports sidechain χ1 rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts.

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Metadata

Authors
Shen, Y., & Bax, A.
Venue
Journal of Biomolecular NMR
Published
2013-06-02
Volume
56
Issue
3
Pages
227-241
ISSN
  • 0925-2738 (ISSN-L)
  • 1573-5001
OpenAlex
W2167785149
Cited by
1,119
References
3
FWCI
22.32
Type
journal article
Language
en
Open access
green

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