SPARKY NMR SPECTRUM ASSIGNMENT SOFTWARE

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们开发了一个名为Sparky的程序(www.cgl.ucsf.edu/home/starky) 用于指认核磁共振(核磁共振)谱，即 广泛使用(全球几千名用户)来确定原子 蛋白质、DNA和RNA在溶液中的拆分结构。大约14 蛋白质数据库中49,000个结构中的%通过以下方式解决 核磁共振。这项技术的基础是识别数千个光谱 揭示分子中原子对之间距离的峰 学习。这些距离被用来推断出一致的三维 分子的形状。分析的很大一部分涉及到确定 光谱峰值，也就是说，确定它们与哪些原子相关联 和.。这一过程在很大程度上仍然是由核磁共振交互完成的 分光镜。几个程序用于交互式峰值分配， 最受欢迎的是Sparky和NMRView。 Spaky是1990年由唐·克内勒在塔克·昆茨的实验室工作时开发的 1996年被汤姆·詹姆斯的核磁共振实验室和汤姆·费林的电脑接管 加州大学旧金山分校的图形实验室。开发了许多新功能，并 该方案在1996-2001年期间广泛分发。从… 2001至2007年，我们提供了电子邮件支持和维护，但 没有在程序中添加新功能。该计划的范围更广 比以往任何时候都要好。

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.