Helgstrand M, Kraulis P, Allard P, Härd T
Department of Biotechnology, Center for Structural Biochemistry, The Royal Institute of Technology (KTH), Novum, Huddinge, Sweden.
J Biomol NMR. 2000 Dec;18(4):329-36. doi: 10.1023/a:1026729404698.
Assignment of NMR spectra is a prerequisite for structure determination of proteins using NMR. The time spent on the assignment is comparatively long compared to that spent on other parts in the protein structure determination process, but it can be shortened by using either interactive or fully automated computer programs. To benefit from the advantages of both types of program we have developed a version of the interactive assignment program ANSIG to include automatized, yet user-supervised, routines. The new program includes tools for (i) semiautomatic sequential assignment, (ii) plotting of distances from PDB structure files directly in NMR spectra and (iii) statistical analysis of distance restraint violations with the possibility to directly zoom to violated NOEs in NOESY spectra.
核磁共振（NMR）谱的归属是利用NMR确定蛋白质结构的前提条件。与蛋白质结构测定过程中的其他部分相比，用于谱图归属的时间相对较长，但可以通过使用交互式或全自动计算机程序来缩短。为了利用这两种类型程序的优点，我们开发了一个交互式归属程序ANSIG版本，其中包含自动化但由用户监督的例程。新程序包括用于（i）半自动序列归属、（ii）直接在NMR谱中绘制来自PDB结构文件的距离以及（iii）对距离约束违反情况进行统计分析并能够直接在NOESY谱中放大到违反的核Overhauser效应（NOE）的工具。
