Baskaran, Kumaran and Kirchhoefer, Renate and Huber, Fritz and Trenner, Jochen and Brunner, Konrad and Gronwald, Wolfram and Neidig, Klaus-Peter and Kalbitzer, Hans Robert (2009) Chemical shift optimization in multidimensional NMR spectra by AUREMOL-SHIFTOPT. JOURNAL OF BIOMOLECULAR NMR, 43 (4). pp. 197-210. ISSN 0925-2738, 1573-5001
Full text not available from this repository. (Request a copy)Abstract
A problem often encountered in multidimensional NMR-spectroscopy is that an existing chemical shift list of a protein has to be used to assign an experimental spectrum but does not fit sufficiently well for a safe assignment. A similar problem occurs when temperature or pressure series of n-dimensional spectra are to be evaluated automatically. We have developed two different algorithms, AUREMOL-SHIFTOPT1 and AUREMOL-SHIFTOPT2 that fulfill this task. In the present contribution their performance is analyzed employing a set of simulated and experimental two-dimensional and three-dimensional spectra obtained from three different proteins. A new z-score based on atom and amino acid specific chemical shift distributions is introduced to weight the chemical shift contributions in different dimensions properly.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CONTAINING PHOSPHOCARRIER PROTEIN; SIGNAL CLASS RECOGNITION; STAPHYLOCOCCUS-CARNOSUS; AUTOMATED ASSIGNMENT; BAYESIAN METHOD; CROSS PEAKS; PROGRAM; N-15; HPR; Chemical shift; Peak assignment; Multidimensional NMR spectra; AUREMOL |
| Subjects: | 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie > Prof. Dr. Dr. Hans Robert Kalbitzer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Sep 2020 13:19 |
| Last Modified: | 18 Sep 2020 13:19 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29175 |
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