CheckShift: automatic correction of inconsistent chemical shift referencing
CheckShift: automatic correction of inconsistent chemical shift referencing
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DOI：
10.1007/s10858-007-9191-5
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发表时间：
2007-11-01
影响因子：
2.7
通讯作者：
Heun, Volker
中科院分区：
文献类型：
--
作者：
Ginzinger, Simon W.;Gerick, Fabian;Heun, Volker
构建一致的蛋白质化学位移数据库是在结构研究中更广泛地使用这些数据的重要一步。不幸的是，这方面的进展受到现有数据质量的阻碍，特别是在化学位移参考方面，这些数据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。我们根据报告的和预期的化学位移分布的比较，开发了一个执行这项任务的程序。该程序名为CheckShift，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提供了在用作结构约束之前重新参考化学位移的可能性。
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.