Chemical shift optimization and ensemble averaging in protein NMR spectroscopy [Elektronische Ressource] / vorgelegt von Kumaran Baskaran

CHEMICAL SHIFT OPTIMIZATION ANDENSEMBLE AVERAGINGIN PROTEIN NMR SPECTROSCOPYDISSERTATION ZUR ERLANGUNG DES DOKTORGRADESDER NATURWISSENSCHAFTEN (DR. RER. NAT.)DER NATURWISSENSCHAFTLICHEN FAKULTT IIIBIOLOGIE UND VORKLINISCHE MEDIZIN¨DER UNIVERSITAT REGENSBURGvorgelegt vonKUMARAN BASKARANausTIRUPATTUR, INDIAim Jahr 2010Das Promotionsgesuch wurde eingereicht am : 08.02.2010Die Arbeit wurde angeleitet von : Prof. Dr. Dr. Hans Robert KalbitzerPrufungsausschuss:¨Vorsitzende : Prof. Dr. med. Rosemarie BaumannErstgutachter : Prof. Dr. Dr. Hans Robert KalbitzerZweitgutachter : PD Dr. Wolfram GronwaldDrittprufer¨ : Prof. Dr. Jaroslav Fabian2ABSTRACTA problem often encountered in multidimensional NMR-spectroscopy is that an existingchemical shift list of a protein has to be used to assign an experimental spectrum but doesnot fit sufficiently well for a safe assignment. A similar problem occurs when temperatureor pressure series of n-dimensional spectra are to be evaluated automatically. Two slightlydifferent algorithms, AUREMOL-SHIFTOPT1 and AUREMOL-SHIFTOPT2 have devel-oped here that fulfill this task. Their performance is analyzed employing a set of simulatedand experimental two-dimensional and three-dimensional spectra obtained from three dif-ferent proteins. Peak probability and atom type based weighted averaging is introduced inorder to reduce the influence of the wrong assignment during the assignment process.