Document Detail


Improved simulation of NOESY spectra by RELAX-JT2 including effects of J-coupling, transverse relaxation and chemical shift anisotrophy.
MedLine Citation:
PMID:  15666559     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
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:
Andreas Ried; Wolfram Gronwald; Jochen M Trenner; Konrad Brunner; Klaus-Peter Neidig; Hans Robert Kalbitzer
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of biomolecular NMR     Volume:  30     ISSN:  0925-2738     ISO Abbreviation:  J. Biomol. NMR     Publication Date:  2004 Oct 
Date Detail:
Created Date:  2005-01-24     Completed Date:  2005-12-09     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9110829     Medline TA:  J Biomol NMR     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  121-31     Citation Subset:  IM    
Affiliation:
Department of Biophysics and Physical Biochemistry, University of Regensburg, Postfach, D-93040 Regensburg, Germany.
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MeSH Terms
Descriptor/Qualifier:
Anisotropy
Bacterial Proteins / chemistry*
Computer Simulation*
Models, Molecular
Nuclear Magnetic Resonance, Biomolecular / methods*
Phosphoenolpyruvate Sugar Phosphotransferase System / chemistry*
Protein Structure, Tertiary
Software*
Staphylococcus / chemistry
Chemical
Reg. No./Substance:
0/Bacterial Proteins; EC 2.7.1.-/Phosphoenolpyruvate Sugar Phosphotransferase System; EC 2.7.1.-/phosphocarrier protein HPr

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