CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts.

ABSTRACT

The Chemical Shift Index or CSI 3.0 (http//csi3.wishartlab.com) is a web server designed to accurately identify the location of secondary and super-secondary structures in protein chains using only nuclear magnetic resonance (NMR) backbone chemical shifts and their corresponding protein sequence data. Unlike earlier versions of CSI, which only identified three types of secondary structure (helix, ß-strand and coil), CSI 3.0 now identifies total of 11 types of secondary and super-secondary structures, including helices, ß-strands, coil regions, five common ß-turns (type I, II, I', II' and VIII), ß hairpins as well as interior and edge ß-strands. CSI 3.0 accepts experimental NMR chemical shift data in multiple formats (NMR Star 2.1, NMR Star 3.1 and SHIFTY) and generates colorful CSI plots (bar graphs) and secondary/super-secondary structure assignments. The output can be readily used as constraints for structure determination and refinement or the images may be used for presentations and publications. CSI 3.0 uses a pipeline of several well-tested, previously published programs to identify the secondary and super-secondary structures in protein chains. Comparisons with secondary and super-secondary structure assignments made via standard coordinate analysis programs such as DSSP, STRIDE and VADAR on high-resolution protein structures solved by X-ray and NMR show >90% agreement between those made with CSI 3.0.