SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | COSY | 4.4 | 1 atm | 303 | ||||
| 2 | TOCSY | 4.4 | 1 atm | 303 | ||||
| 3 | NOESY | 4.4 | 1 atm | 303 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | JEOL | JNM-ALPHA 500 | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND SIMULATED ANNEALING | DISTANCE GEOMETRY AND SIMULATED ANNEALING (DGSA PROTOCOL IN X-PLOR 3.1 MANUAL, AXEL T. BRUNGER) | X-PLOR3.1 |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION AND LOWEST TOTAL ENERGY |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 16 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING TWO DIMENSIONAL 1H NMR SPECTROSCOPY. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR3.1 | BRUNGER | |
| 2 | structure solution | X-PLOR | ||
