SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 2-3 mM p9 (22-51) | 50% H2O/50% CF3CD2OH | 3 | ambient | 300 | ||
| 2 | 2D 1H-1H NOESY | 2-3 mM p9 (22-51) | 50% H2O/50% CF3CD2OH | 3 | ambient | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Dynamic annealing with NOE constraints using CNS program | AURELIA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (minimized average structure) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | AURELIA | Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer | |
| 2 | refinement | CNS | 1.0 | |
