Shift analysis main page.

Chemical shifts obtained from NMR experiments are an important tool in determining secondary, even tertiary, protein structure. This resource contains an analysis of chemical shift data from the BioMagResBank (BMRB) in relation to the per-atom solvent accessible surface area (ASA) as calculated from related atomic coordinates from the Protein Data Bank (PDB).

The main conclusions from this analysis are that atoms with zero per-atom ASA have a significantly larger chemical shift dispersion and often have a different chemical shift distribution compared to those that are solvent accessible. With higher per-atom ASA, the chemical shift values also have smaller distributions and tend towards the same (random coil) chemical shift value. The per-atom ASA, although not the determinant of the chemical shift, thus provides a way to directly correlate chemical shift information to the atomic coordinates.

A list of the included BMRB entries with details per entry, and graphs displaying the original data are available from this resource. It also contains re-referenced data (by a to be publised method) as well as a comparison between the original/referenced data.

For more information, and to quote should you use this resource or the data from it:
Wim F Vranken and Wolfgang Rieping (2009) Relationship between chemical shift value and accessible surface area for all amino acid atoms.BMC Structural Biology 9, 20.

If you want to obtain the data underlying these analyses, please contact Wim Vranken.