SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D-TOCSY | 4.5 | 1 atm | 298 | ||||
| 2 | 2D-NOESY | 4.5 | 1 atm | 298 | ||||
| 3 | 2D-COSY | 4.5 | 1 atm | 298 | ||||
| 4 | 1H | 4.5 | 1 atm | 298 | ||||
| 5 | 15N-HSQC | 4.5 | 1 atm | 298 | ||||
| 6 | HNHA | 4.5 | 1 atm | 298 | ||||
| 7 | 3D-1H | 4.5 | 1 atm | 298 | ||||
| 8 | 15N-TOCSY-HSQC | 4.5 | 1 atm | 298 | ||||
| 9 | 3D-1H | 4.5 | 1 atm | 298 | ||||
| 10 | 15N-NOESY-HSQC | 4.5 | 1 atm | 298 | ||||
| 11 | 3D-1H | 4.5 | 1 atm | 298 | ||||
| 12 | 15N/1H | 4.5 | 1 atm | 298 | ||||
| 13 | 15N-HMQC-NOESY-HSQC | 4.5 | 1 atm | 298 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 60 |
| Conformers Submitted Total Number | 21 |
| Representative Model | 3 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING STANDARD NMR TECHNIQUES ON 15N-LABELED AND UNLABELED HF6478 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
| 2 | structure solution | NDEE | ||
| 3 | structure solution | NMRView | 4.1.0 | |
| 4 | structure solution | X-PLOR | 3.851 | |
