Chemical shift optimization in multidimensional NMR spectra by AUREMOL-SHIFTOPT
- 65 Downloads
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).
- Glaser S, Kalbitzer HR (1987) Automated recognition and assessment of cross peaks in two-dimensional NMR spectra of macromolecules. J Magn Reson 74:450–463Google Scholar
- Kalbitzer HR, Görler A, Li H, Dubovskii P, Hengstenberg W, Kowolik C, Yamada H, Akasaka K (2000) 15N and 1H NMR study of histidine containing protein (HPr) from Staphylococcus carnosus at high pressure. Prot Sci 9:693–703Google Scholar
- Maurer T, Meier S, Kachel K, Munte CE, Hasenbein S, Koch B, Hengstenberg W, Kalbitzer HR (2004) High resolution structure of the histidine containing phosphocarrier protein (HPr) from Staphylococcus aureus and characterisation of its interaction with the bifunctional HPrKinase/phosphorylase. J Bacteriol 186:5906–5918CrossRefGoogle Scholar
- Press W, Teukolsky S, Vetterling W, Flannery B (1992). §3.1 Polynomial interpolation and extrapolation. In: numerical recipes in C. The art of scientific computing, 3rd edn. Cambridge University Press, CambridgeGoogle Scholar