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Analysis of the performance of the CHESHIRE and YAPP methods at CASD-NMR round 3.


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Authors

Cavalli, Andrea 
Vendruscolo, Michele  ORCID logo  https://orcid.org/0000-0002-3616-1610

Abstract

We present an analysis of the results obtained at CASD-NMR round 3 by the CHESHIRE and the YAPP methods. To determine protein structures, the CHESHIRE method uses solely information provided by NMR chemical shifts, while the YAPP method uses an automated assignment of NOESY spectra. Of the ten targets of CASD-NMR round 3, nine CHESHIRE predictions and eight YAPP ones were submitted. The eight YAPP predictions ranged from 0.7 to 1.9 Å Cα accuracy, with an average of 1.3 Å. The nine CHESHIRE predictions ranged from 0.8 to 2.6 Å Cα accuracy for the ordered regions of the proteins, with an average of 1.6 Å. Taken together, these results illustrate how the NOESY based YAPP method and the chemical shift based CHESHIRE method can provide structures of comparable quality.

Description

Keywords

Chemical shifts, NMR spectroscopy, NOESY spectra, Protein structure determination, Algorithms, Computational Biology, Models, Molecular, Nuclear Magnetic Resonance, Biomolecular, Protein Conformation, Proteins, Reproducibility of Results

Journal Title

J Biomol NMR

Conference Name

Journal ISSN

0925-2738
1573-5001

Volume Title

62

Publisher

Springer Science and Business Media LLC