Development of safe non-uniform sampling processing method and its application into proteins

本研究的目的是建立一个多维核磁共振中非均匀采样(NUS)的综合工具，以挑战传统核磁共振实验难以确定的蛋白质结构。本研究有两个方面的进展：(1)澄清了NUS光谱中的基线失真主要是由强峰引起的。通过将NUS和NOESY实验中没有产生对角峰的实验相结合，我们可以安全地将NUS方法应用到NOESY数据中。(2)通过修改CYANA来处理稀疏采样实验中的化学位移，我们可以确定蛋白质的结构，而不需要将稀疏采样数据重建为3D格式。

The aim of this study is to establish an integrated tool for non-uniform sampling(NUS) in multidimensional NMR for challenging the structures of proteins that are difficult to be determined with conventional NMR experiments. In this study, there were two advances.(1) We clarified that the distorted baselines in NUS spectra are mainly caused by strong peaks. By combining NUS and experiments that do not yield diagonal peaks in NOESY experiments, we could safely apply NUS method into NOESY data.(2) By modifying CYANA to handle with the chemical shifts in sparse sampling experiments, we could determine the structure of proteins without reconstructing the sparsely sampled data into 3D format.