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Chemical shift optimization in multidimensional NMR spectra by AUREMOL-SHIFTOPT

Baskaran, Kumaran ; Kirchhöfer, Renate ; Huber, Fritz ; Trenner, Jochen ; Brunner, Konrad ; Gronwald, Wolfram ; Neidig, Klaus-Peter ; Kalbitzer, Hans Robert


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, ...


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