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CheckShift: automatic correction of inconsistent chemical shift referencing.

Simon W Ginzinger1, Fabian Gerick, Murray Coles

  • 1Institut für Informatik, Ludwig-Maximilians-Universität München, Amalienstrasse 17, Munich, Germany. simon.ginzinger@bio.ifi.lmu.de

Journal of Biomolecular NMR
|September 28, 2007
PubMed
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This study introduces CheckShift, a program to correct inaccurate protein chemical shift referencing. This ensures reliable data for structural studies, improving the consistency of chemical shift databases.

Area of Science:

  • Biochemistry
  • Structural Biology
  • Bioinformatics

Background:

  • Protein chemical shift data is valuable for structural studies.
  • Inconsistent or inaccurate chemical shift referencing hinders data utilization.
  • A consistent database requires reliable and accurately referenced chemical shift data.

Purpose of the Study:

  • To develop a computational tool for detecting and correcting chemical shift referencing errors.
  • To improve the quality and consistency of protein chemical shift data for structural analysis.
  • To enable the re-referencing of chemical shifts for use as structural constraints.

Main Methods:

  • Developed a program named CheckShift.
  • CheckShift compares reported and expected chemical shift distributions.

Related Experiment Videos

  • The method does not require structural data, making it broadly applicable.

    • Main Results:

    • CheckShift effectively detects and corrects referencing errors in chemical shift data.
    • The program enhances the reliability of chemical shift data for structural studies.
    • Applicable to datasets lacking structural information.

    Conclusions:

    • CheckShift is a valuable tool for preprocessing protein chemical shift data.
    • Improved data quality facilitates more extensive use in structural biology.
    • Enables accurate re-referencing of chemical shifts for structural constraint applications.