Using NMR data on glycosciences.de

Abstract

NMR spectroscopy is frequently used in structural characterization of carbohydrates. The GLYCOSCIENCES. de database contains more than 3,000 NMR spectra stored as lists of chemical shifts, which can be searched online by atom and residue names and by chemical shift values. This chapter describes how to use the different interfaces to get access to these data. The atom search allows querying the database for NMR spectra that contain a specifi c carbohydrate residue with an NMR shift in a given range assigned to a particular atom, whereas the peak search enables queries to fi nd spectra with NMR shifts most similar to a list of given shifts. The shift estimation feature facilitates prediction of NMR shifts of glycans, for which no experimental data are available.