SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | TOCSY | 6 | 278 | |||||
| 2 | DQF-COSY | 6 | 278 | |||||
| 3 | DQ | 6 | 278 | |||||
| 4 | NOESY | 6 | 278 | |||||
| 5 | JR-NOESY | 6 | 278 | |||||
| 6 | ROESY | 6 | 278 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| HYBRID DISTANCE GEOMETRY-RESTRAINED SIMULATED ANNEALING | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 30 |
| Conformers Submitted Total Number | 21 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
| 2 | structure solution | X-PLOR | 3.851 | |
