SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 12.0 mM angiotensin, 95% H2O/5% D2O 12 95% H2O/5% D2O 2.9 ambient 278
2 2D 1H-1H TOCSY 12.0 mM angiotensin, 95% H2O/5% D2O 12 95% H2O/5% D2O 2.9 ambient 278
3 2D 1H-13C HSQC 12.0 mM angiotensin, 95% H2O/5% D2O 12 95% H2O/5% D2O 2.9 ambient 278
4 2D 1H-13C HMBC 12.0 mM angiotensin, 95% H2O/5% D2O 12 95% H2O/5% D2O 2.9 ambient 278
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing Starting with an extended structure, 100 structures were generated using a simulated annealing protocol. This was followed by 18000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 6000 steps in the first slow-cool annealing stage. 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? NMRDraw Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3 structure solution ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
4 collection ? XwinNMR Bruker Biospin
5 processing ? XwinNMR Bruker Biospin
6 refinement ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
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