Manthey Ira, Tonelli Marco, Ii Lawrence Clos, Rahimi Mehdi, Markley John L, Lee Woonghee
Department of Chemistry, and URS Scholars Program, University of Wisconsin-Madison, Madison, WI 53706, USA.
National Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI 53706, USA.
J Struct Biol X. 2022 Aug 28;6:100073. doi: 10.1016/j.yjsbx.2022.100073. eCollection 2022.
NMR spectroscopy provides structural and functional information about biomolecules and their complexes. The complexity of these systems can make the NMR data difficult to interpret, particularly for newer users of NMR technology, who may have limited understanding of the tools available and how they are used. To alleviate this problem, we have created software based on standardized workflows for both solution and solid-state NMR spectroscopy of proteins. These tools assist with manual and automated peak picking and with chemical shift assignment and validation. They provide users with an optimized path through spectral analysis that can help them perform the necessary tasks more efficiently.
核磁共振光谱法可提供有关生物分子及其复合物的结构和功能信息。这些系统的复杂性可能会使核磁共振数据难以解释,尤其是对于核磁共振技术的新用户而言,他们对可用工具及其使用方法的了解可能有限。为缓解这一问题,我们基于标准化工作流程开发了用于蛋白质溶液和固态核磁共振光谱分析的软件。这些工具可协助进行手动和自动峰挑选以及化学位移归属和验证。它们为用户提供了一条优化的光谱分析路径,有助于他们更高效地执行必要任务。