SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | DQF-COSY | H2O | 4.5 | 300 | ||||
| 2 | GE-TOCSY | H2O | 4.5 | 300 | ||||
| 3 | GE-NOESY | H2O | 4.5 | 300 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Discover | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY TERM |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE MINIMIZED AVERAGE STRUCTURE WAS DETERMINED USING 22 SELECTED CONFORMERS |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Discover | 2.9 | DAUBER-OSGUTHORPE |
| 2 | structure solution | Discover | ||
| 3 | structure solution | Felix | ||
