Loss Alexander, Lütteke Thomas
Gebrüder Gerstenberg GmbH & Co. KG, Rathausstraße 18-20, 31134, Hildesheim, Germany,
Methods Mol Biol. 2015;1273:87-95. doi: 10.1007/978-1-4939-2343-4_6.
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 specific carbohydrate residue with an NMR shift in a given range assigned to a particular atom, whereas the peak search enables queries to find 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.
核磁共振光谱法常用于碳水化合物的结构表征。GLYCOSCIENCES.de数据库包含3000多个以化学位移列表形式存储的核磁共振光谱，可通过原子和残基名称以及化学位移值进行在线搜索。本章介绍如何使用不同的界面访问这些数据。原子搜索允许在数据库中查询包含特定碳水化合物残基的核磁共振光谱，该残基在给定范围内具有分配给特定原子的核磁共振位移，而峰搜索则能查询到与给定位移列表最相似的核磁共振位移的光谱。位移估计功能有助于预测没有实验数据的聚糖的核磁共振位移。
