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Title: CheSPI: Chemical shift Secondary structure Population Inference
Authors: Nielsen, Jakob Toudahl
Keywords: Dịch chuyển hóa học; Cấu trúc; protein; rối loạn; CheSPI
Issue Date: 2021
Publisher: bioRxiv
Abstract: NMR chemical shifts (CSs) are delicate reporters of local protein structure, and recent advances in random coil CS (RCCS) prediction and interpretation now offer the compelling prospect of inferring small populations of structure from small deviations from RCCSs. Here, we present CheSPI, a simple and efficient method that provides unbiased and sensitive aggregate measures of local structure and disorder. It is demonstrated that CheSPI can predict even very small amounts of residual structure and robustly delineate subtle differences into four structural classes for intrinsically disordered proteins. For structured regions and proteins, CheSPI can assign up to eight structural classes, which coincide with the well-known DSSP classification. The program is freely available, and can either be invoked from URL as a web implementation, or run locally from command line as a python program.
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Appears in Collections:OER - Kỹ thuật hóa học; Công nghệ sinh học - Thực phẩm; Công nghệ môi trường




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