Chemical shift optimization in multidimensional NMR spectra by AUREMOL-SHIFTOPT
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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.
KeywordsChemical shift Peak assignment Multidimensional NMR spectra AUREMOL
This work was supported by the European Union (SPINE-2), the Fonds der Chemischen Industrie, the Deutsche Forschungsgemeinschaft (DFG), and the Bundesministerium für Bildung und Forschung (BMBF).
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