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Bioinformatics, Vol 14, 624-631, Copyright © 1998 by Oxford University Press

ARTICLES

An NMR assignment module implemented in the Gifa NMR processing program

TE Malliavin, JL Pons and MA Delsuc
Centre de Biochimie Structurale CNRS-UMR9955 INSERM-U414, Faculte de Pharmacie, 15 avenue Charles Flahault, 34060 Montpellier, France.

MOTIVATION: Peptide and protein structures are determined daily using NMR spectroscopy. Assignment of the NMR spectra is an important step within the procedure and is usually the limiting one. Computer-aided assignment tools should be user friendly with open architecture to communicate with other programs involved in the structure determination. RESULTS: Here we present an interactive NMR assignment module which provides numerous graphic tools for the user. The module is composed of a database management system-handling peaks, spins and spin-systems. The assignment information is maintained as a set of interrelated associative arrays, which serve as generic high-level data structures. The module is developed in the macro language embedded in the Gifa NMR processing program (Pons et al. , J. Biomol. NMR, 8 , 445- 452, 1996). This provides the user with a consistent interface, a set of sophisticated tools, and an easily extendible and customizable environment. AVAILABILITY: The program is available on request from the authors. The Gifa package can be accessed at: http://www.cbs. univ- montp1.fr/GIFA CONTACT: Marc-Andre.Delsuc@cbs.univ-montp1.fr
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