SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | COSY | 90% WATER/10% D2O | 50 | 5.0 | 1 atm | 293 | ||
| 2 | DQF-COSY | 90% WATER/10% D2O | 50 | 5.0 | 1 atm | 293 | ||
| 3 | NOESY | 90% WATER/10% D2O | 50 | 5.0 | 1 atm | 293 | ||
| 4 | TOCSY | 90% WATER/10% D2O | 50 | 5.0 | 1 atm | 293 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AM-600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 35 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.8 | BRUNGER |
| 2 | structure solution | Felix | 97.2 | |
