SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 NOESY 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
2 DQ-COSY 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
3 15N HSQC 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
4 15N NOESY-HSQC 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
5 15N TOCSY-HSQC 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
6 15N HSQC-NOESY-HSQC 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
7 HNHA 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
8 13C HSQC 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
9 15N {1H} NOE 0.050 M NACL, 0.000020 M DSS AND EITHER 95% H2O/5% D2O OR 99.99% D2O 0.05 M ? 4.5 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
molecular dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria LEAST RESTRAINT VIOLATIONS AND LOWEST ENERGIES
Conformers Calculated Total Number 100
Conformers Submitted Total Number 18
Representative Model 14 (?)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 5.1 Amber CASE, PEARLMAN, CALDWELL, CHEATHAM, ROSS, SIMMERLING, DARDEN, MERZ, SEIBEL, STANTON, CHENG, VINCENT, CROWLEY, FERGUSON, RADMER, SINGH, WEINER, KOLLMAN
2 structure solution 95 Felix ?
3 structure solution 97 Felix ?
4 structure solution ? DYANA ?
5 structure solution 5.1 Amber ?
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