An NMR assignment module implemented in the Gifa NMR processing program.

T E Malliavin; J L Pons; M A Delsuc

doi:10.1093/bioinformatics/14.7.624

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An NMR assignment module implemented in the Gifa NMR processing program.

T E Malliavin·J L Pons·M A Delsuc

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Abstract

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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T E Malliavin, J L Pons, M A Delsuc. 1998. An NMR assignment module implemented in the Gifa NMR processing program.. https://doi.org/10.1093/bioinformatics%2F14.7.624

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