在Gifa NMR处理程序中实现的一个核磁共振（NMR）归属模块。

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

作者信息

Malliavin T E, Pons J L, Delsuc M A

机构信息

Centre de Biochimie Structurale CNRS-UMR9955 INSERM-U414, Faculté de Pharmacie, 15 avenue Charles Flahault, 34060 Montpellier, France.

出版信息

Bioinformatics. 1998;14(7):624-31. doi: 10.1093/bioinformatics/14.7.624.

DOI:10.1093/bioinformatics/14.7.624

PMID:9730928

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

摘要

动机

每天都使用核磁共振光谱法来确定肽和蛋白质的结构。核磁共振谱的归属是该过程中的一个重要步骤，通常也是限制步骤。计算机辅助归属工具应具有用户友好性且架构开放，以便与结构确定过程中涉及的其他程序进行通信。

结果

在此，我们展示了一个交互式核磁共振归属模块，它为用户提供了众多图形工具。该模块由一个数据库管理系统组成，用于处理峰、自旋和自旋系统。归属信息作为一组相互关联的关联数组进行维护，这些数组用作通用的高级数据结构。该模块是用嵌入在Gifa核磁共振处理程序中的宏语言开发的（庞斯等人，《生物分子核磁共振杂志》，第8卷，445 - 452页，1996年）。这为用户提供了一个一致的界面、一套复杂的工具以及一个易于扩展和定制的环境。