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CheckShift: automatic correction of inconsistent chemical shift referencing

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Abstract

The construction of a consistent protein chemical shift database is an important step toward making more extensive use of this data in structural studies. Unfortunately, progress in this direction has been hampered by the quality of the available data, particularly with respect to chemical shift referencing, which is often either inaccurate or inconsistently annotated. Preprocessing of the data is therefore required to detect and correct referencing errors. We have developed a program for performing this task, based on the comparison of reported and expected chemical shift distributions. This program, named CheckShift, does not require additional data and is therefore applicable to data sets where structures are not available. Therefore CheckShift provides the possibility to re-reference chemical shifts prior to their use as structural constraints.

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Author notes

  1. Fabian Gerick

    Present address: European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK

Authors and Affiliations

  1. Institut für Informatik, Ludwig-Maximilians-Universität München, Amalienstraße 17, München, 80333, Germany

    Simon W. Ginzinger, Fabian Gerick & Volker Heun

  2. Lehrstuhl für Organische Chemie II, Department für Chemie, Technische Universität München, Lichtenbergstrasse 4, Garching, 85747, Germany

    Murray Coles

Authors
  1. Simon W. Ginzinger
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  2. Fabian Gerick
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  3. Murray Coles
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  4. Volker Heun
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Correspondence to Simon W. Ginzinger.

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Ginzinger, S.W., Gerick, F., Coles, M. et al. CheckShift: automatic correction of inconsistent chemical shift referencing. J Biomol NMR 39, 223–227 (2007). https://doi.org/10.1007/s10858-007-9191-5

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  • DOI: https://doi.org/10.1007/s10858-007-9191-5

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