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Complete 1H and 13C NMR chemical shift assignments of mono-, di-, and trisaccharides as basis for NMR chemical shift predictions of polysaccharides using the computer program CASPER
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
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2011 (English)In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 346, no 11, 1311-1319 p.Article in journal (Refereed) Published
Abstract [en]

The computer program casper uses 1H and 13C NMR chemical shift data of mono- to trisaccharides for the prediction of chemical shifts of oligo- and polysaccharides. In order to improve the quality of these predictions the 1H and 13C, as well as 31P when applicable, NMR chemical shifts of 30 mono-, di-, and trisaccharides were assigned. The reducing sugars gave two distinct sets of NMR resonances due to the α- and β-anomeric forms. In total 35 1H and 13C NMR chemical shift data sets were obtained from the oligosaccharides. One- and two-dimensional NMR experiments were used for the chemical shift assignments and special techniques were employed in some cases such as 2D 1H,13C-HSQC Hadamard Transform methodology which was acquired approximately 45 times faster than a regular t1 incremented 1H,13C-HSQC experiment and a 1D 1H,1H-CSSF-TOCSY experiment which was able to distinguish spin-systems in which the target protons were only 3.3 Hz apart. The 1H NMR chemical shifts were subsequently refined using total line-shape analysis with the PERCH NMR software. The acquired NMR data were then utilized in the casper program (http://www.casper.organ.su.se/casper/) for NMR chemical shift predictions of the O-antigen polysaccharides from Klebsiella O5, Shigella flexneri serotype X, and Salmonella arizonae O62. The data were compared to experimental data of the polysaccharides from the two former strains and the lipopolysaccharide of the latter strain showing excellent agreement between predicted and experimental 1H and 13C NMR chemical shifts.

Place, publisher, year, edition, pages
2011. Vol. 346, no 11, 1311-1319 p.
Keyword [en]
Lipopolysaccharide, chemical shift prediction, chemical shift filter, hadamard matrix
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-59716DOI: 10.1016/j.carres.2011.04.033ISI: 000292858600007OAI: oai:DiVA.org:su-59716DiVA: diva2:429968
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Available from: 2011-07-06 Created: 2011-07-06 Last updated: 2017-12-11Bibliographically approved

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Säwén, ElinRönnols, JerkLundborg, MagnusSvensson, Mona V.Widmalm, Göran
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