CASPER

Please cite as:

NMR chemical shift prediction and structural elucidation of linker-containing oligo- and polysaccharides using the computer program CASPER
K. M. Dorst, G. Widmalm; Carbohydr. Res. 2023, 533, 108937. Doi: 10.1016/j.carres.2023.108937

Complete ¹H and ¹³C NMR chemical shift assignments of mono- to tetrasaccharides as basis for NMR chemical shift predictions of oligo- and polysaccharides using the computer program CASPER
A. Furevi, A. Ruda, T. Angles d'Ortoli, H. Mobarak, J. Ståhle, C. Hamark, C. Fontana, O. Engström, P. Apostolica, G. Widmalm; Carbohydr. Res. 2022, 513, 108528. Doi: 10.1016/j.carres.2022.108528

Structure Analysis of Glycans by NMR Chemical Shift Prediction
M. Lundborg and G. Widmalm; Anal. Chem. 2011, 83, 1514-1517. Doi: 10.1021/ac1032534.
Supporting information

Sequence determination of oligosaccharides and regular polysaccharides using NMR spectroscopy and a novel Web-based version of the computer program CASPER
P.-E. Jansson, R. Stenutz and G. Widmalm; Carbohydr. Res. 2006, 341, 1003-1010. Doi: 10.1016/j.carres.2006.02.034

URL: http:/www.casper.organ.su.se/casper/

• Help using CASPER. See also the manual.
• Predict NMR Chemical Shifts
  Build a structure, simulate its ¹³C- and ¹H-NMR spectra, and, optionally assign experimental spectra.
  Example 1 - Assignment of the ¹³C-spectrum of methyl b-cellobioside.
• Determine Glycan Structure
  Determine the sequence of a poly- or oligo-saccharide from NMR chemical shifts. Results from methylation and sugar analysis can improve the results and shorten the calculation times and should therefore be submitted if available.
  Structure determinations cannot run for more than 8 minutes to reduce the server load. Longer runs can be performed on request.
  Example 1 - a (1->6) glucan
  Example 2 - a Shigella LPS
  Example 3 - a xylose containing N-glycan
  
• Determine Glycan Structure with Aglycone
  This is a new development and not all features might work. If you are experiencing problems, please contact us.
  Determine the sequence of an oligosaccharide bearing an aglycone at the reducing end. This is a work in progress and not all possible permutations of carbohydrate aglycone pairs will work properly.
  If you are interested in a specific combinations, which is currently not yet supported, please reach out to us and we will try to implement it.
• Component Analysis
  Determine the components, and their absolute configuration, of a butanolysed poly- or oligosaccharide.
  See Automatic Structure Determination of Regular Polysaccharides Based Solely on NMR Spectroscopy. M. Lundborg, C. Fontana, G. Widmalm. Biomacromolecules, 2011, 12, 3851-3855.
• List of CASPER related references.

Comments etc.

Suggestions are welcome. Please send them to:
kevin.dorst@su.se

Graphical representation of structures in CASPER is made using GlycanBuilder.
The GlycanBuilder: a fast, intuitive and flexible software tool for building and displaying glycan structures
A.Ceroni, A.Dell and S.M.Haslam; Source Code for Biology and Medicine, 2007,2:3

3D structures generated by CarbBuilder.
CarbBuilder: an adjustable tool for building 3D molecular structures of carbohydrates for molecular simulation.
Y. Mao, M. Lundborg, G. Widmalm, M. Kuttel; In Proceedings 7th IEEE International Conference on e-Science, Stockholm, Sweden.