SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 NOESY 20 mM 6.5 1 300
2 COSY 20 mM 6.5 1 300
3 TOCSY 20 mM 6.5 1 300
4 1D-NOE 20 mM 6.5 1 300
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
TORSION ANGLE DYNAMICS, RESTRAINED ENERGY MINIMIZATION, RESTRAINED MOLECULAR DYNAMICS THE STRUCTURE CALCULATIONS WERE CARRIED OUT WITH THE TORSION ANGLE DYNAMICS PROGRAM DYANA (BY GUENTERT,MUMENTHALER,WUETHRICH). THE 20 STRUCTURES OF THE DYANA FAMILY WITH THE LOWEST TARGET FUNCTION VALUES WERE REFINED BY RESTRAINED ENERGY MINIMIZATION(REM) AND RESTRAINED MOLECULAR DYNAMICS (RMD) IN VACUO. THE STRUCTURE IN THIS ENTRY REPRESENTS THE MINIMIZED AVERAGE STRUCTURE OF THE RMD FAMILY. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. 1
NMR Ensemble Information
Conformer Selection Criteria LEAST RESTRAINT VIOLATIONS
Conformers Calculated Total Number 500
Conformers Submitted Total Number 1
Representative Model ()
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 4.1 Amber PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON,SEIBEL,SINGH,WEINER,KOLLMAN
2 structure solution ? DYANA ?
3 structure solution ? Amber ?
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