title: Chemical shift optimization in multidimensional NMR spectra by AUREMOL-SHIFTOPT.
abstract: 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.
authors.affiliation: Department of Biophysics and Physical Biochemistry, University of Regensburg, Postfach, 93040, Regensburg, Federal Republic of Germany.
authors.forename: Kumaran
authors.initials: K
authors.lastname: Baskaran
authors.forename: Renate
authors.initials: R
authors.lastname: Kirchhöfer
authors.forename: Fritz
authors.initials: F
authors.lastname: Huber
authors.forename: Jochen
authors.initials: J
authors.lastname: Trenner
authors.forename: Konrad
authors.initials: K
authors.lastname: Brunner
authors.forename: Wolfram
authors.initials: W
authors.lastname: Gronwald
authors.forename: Klaus-Peter
authors.initials: KP
authors.lastname: Neidig
authors.forename: Hans Robert
authors.initials: HR
authors.lastname: Kalbitzer
mesh_terms: D000465:Algorithms; D001426:Bacterial Proteins / Q000737:chemistry; D001499:Bayes Theorem; D009587:Nitrogen Isotopes / Q000737:chemistry; D019906:Nuclear Magnetic Resonance, Biomolecular; D010731:Phosphoenolpyruvate Sugar Phosphotransferase System / Q000737:chemistry; D011312:Pressure; D011506:Proteins / Q000737:chemistry*; D013210:Staphylococcus; D013696:Temperature
chemical_list: D001426:Bacterial Proteins; D009587:Nitrogen Isotopes; D011506:Proteins; D010731:Phosphoenolpyruvate Sugar Phosphotransferase System; C030182:phosphocarrier protein HPr