SPARKY NMR SPECTRUM ASSIGNMENT SOFTWARE

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 我们开发了一个名为Sparky的程序（www.cgl.ucsf.edu/home/sparky） 用于核磁共振（NMR）谱的归属， 广泛使用（全世界有几千个用户）来确定原子 溶液中蛋白质、DNA和RNA的解析结构。 约14 蛋白质数据库中的49，000个结构中， 匪r 该技术的基础是识别数千个光谱 显示分子中原子对之间距离的峰 研究了 这些距离被用来推导出一个一致的三维 分子的形状。 分析的很大一部分涉及识别 光谱峰，也就是说，确定它们与哪些原子相关联 以. 这一过程仍然主要是通过核磁共振进行交互式的 光谱学家 一些程序用于交互式峰分配， 最受欢迎的是Sparky和NMRView。 Sparky是1990年由Tack Kuntz实验室的Don Kneller开发的 1996年被汤姆·詹姆斯的核磁共振实验室和汤姆·费林的计算机公司接管 加州大学旧金山分校弗朗西斯科的图形实验室。 开发了许多新功能， 该方案在1996 - 2001年期间广泛分发。 从 2001年至2007年，我们提供了电子邮件支持和维护，但 没有添加新功能到程序中。 该计划更广泛地 比以往任何时候都使用。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We have developed a program called Sparky (www.cgl.ucsf.edu/home/sparky) for assignment of nuclear magnetic resonance (NMR) spectra that is widely used (a few thousand users worldwide) to determine atomic resolution structures of proteins, dna and rna in solution. About 14 percent of the 49,000 structures in the Protein Databank were solved by NMR. The basis of the technique is to identify thousands of spectral peaks that reveal distances between pairs of atoms in the molecule being studied. Those distances are used to deduce a consistent 3-dimensional shape of the molecule. A large part of the analysis involves identifying the spectral peaks, that is, determining what atoms they are associated with. This process is still largely done interactively by an NMR spectroscopist. A few programs are used for interactive peak assignment, the most popular being Sparky and NMRView. Sparky was developed in 1990 by Don Kneller working in Tack Kuntz's lab and in 1996 was taken over by Tom James' NMR lab and Tom Ferrin's Computer Graphics Lab at UC San Francisco. Many new features were developed and the program was widely distributed in the period 1996 - 2001. From 2001 to 2007 we have provided email support and maintenance but have not been adding new features to the program. The program is more widely used than ever.