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Computer assisted assignment of ¹³C or ¹⁵N edited 3D-NOESY-HSQC spectra using back calculated and experimental spectra

Görler, A. ; Gronwald, W. ; Neidig, Klaus-Peter ; Kalbitzer, Hans Robert



Abstract

A new tool, for the simulation of 15N or 13C edited 3D-NOESY-HSQC spectra using the complete relaxation matrix approach, has been developed and integrated in the program AURELIA. This tool should be particularly useful for the fast and reliable computer assisted assignment of 3D-NOESY-HSQC spectra by comparing back-calculated and experimental spectra in an iterative process. Folded spectra are ...

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