title: Improved simulation of NOESY spectra by RELAX-JT2 including effects of J-coupling, transverse relaxation and chemical shift anisotrophy.
abstract: RELAX-JT2 is an extension of RELAX, a program for the simulation of 1H 2D NOESY spectra and (15)N or (13)C edited 3D NOESY-HSQC spectra of biological macromolecules. In addition to the already existing NOE-simulation it allows the proper simulation of line shapes by the integrated calculation of T(2) times and multiplet structures caused by J-couplings. Additionally the effects of relaxation mediated by chemical shift anisotropy are taken into account. The new routines have been implemented in the program AUREMOL, which aims at the automated NMR structure determination of proteins in solution. For a manual or automatic assignment of experimental spectra that is based on the comparison with the corresponding simulated spectra, the additional line shape information now available is a valuable aid. The new features have been successfully tested with the histidine-containing phosphocarrier protein HPr from Staphylococcus carnosus.
authors.affiliation: Department of Biophysics and Physical Biochemistry, University of Regensburg, Postfach, D-93040 Regensburg, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Ried
authors.forename: Wolfram
authors.initials: W
authors.lastname: Gronwald
authors.forename: Jochen M
authors.initials: JM
authors.lastname: Trenner
authors.forename: Konrad
authors.initials: K
authors.lastname: Brunner
authors.forename: Klaus-Peter
authors.initials: KP
authors.lastname: Neidig
authors.forename: Hans Robert
authors.initials: HR
authors.lastname: Kalbitzer
mesh_terms: D016880:Anisotropy; D001426:Bacterial Proteins / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010731:Phosphoenolpyruvate Sugar Phosphotransferase System / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D012984:Software; D013210:Staphylococcus / Q000737:chemistry
chemical_list: D001426:Bacterial Proteins; D010731:Phosphoenolpyruvate Sugar Phosphotransferase System; C030182:phosphocarrier protein HPr