Ginzinger Simon W, Gerick Fabian, Coles Murray, Heun Volker
Institut für Informatik, Ludwig-Maximilians-Universität München, Amalienstrasse 17, Munich, Germany.
J Biomol NMR. 2007 Nov;39(3):223-7. doi: 10.1007/s10858-007-9191-5.
The construction of a consistent protein chemical shift database is an important step toward making more extensive use of this data in structural studies. Unfortunately, progress in this direction has been hampered by the quality of the available data, particularly with respect to chemical shift referencing, which is often either inaccurate or inconsistently annotated. Preprocessing of the data is therefore required to detect and correct referencing errors. We have developed a program for performing this task, based on the comparison of reported and expected chemical shift distributions. This program, named CheckShift, does not require additional data and is therefore applicable to data sets where structures are not available. Therefore CheckShift provides the possibility to re-reference chemical shifts prior to their use as structural constraints.
构建一个一致的蛋白质化学位移数据库是在结构研究中更广泛使用此类数据的重要一步。不幸的是，这方面的进展受到可用数据质量的阻碍，特别是在化学位移参考方面，其往往不准确或注释不一致。因此需要对数据进行预处理以检测和纠正参考错误。我们基于已报道的和预期的化学位移分布比较，开发了一个用于执行此任务的程序。这个名为CheckShift的程序不需要额外的数据，因此适用于结构不可用的数据集。因此，CheckShift提供了在将化学位移用作结构约束之前重新进行参考的可能性。
