SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 7 | 308.15 | |||||
| 2 | DQFCOSY | 7 | 308.15 | |||||
| 3 | HETCOR | 7 | 308.15 | |||||
| 4 | HMQC | 7 | 308.15 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| 2 | Bruker | AMX | 400 |
| 3 | Varian | VXRS | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| RESTRAINED MOLECULAR DYNAMICS AND ENERGY MINIZATION | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | PUBLISHED STRUCTURE GIVEN |
| Conformers Calculated Total Number | 11 |
| Conformers Submitted Total Number | 1 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure calculation | X-PLOR | BRUNGER | |
| 3 | structure calculation | Insight II | Biosym | Accelrys Software Inc. |














