SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 15N-HSQC | 6.5 | 1 atm | 303 | ||||
| 2 | NOESY-HSQC | 6.5 | 1 atm | 303 | ||||
| 3 | TOCSY-HSQC | 6.5 | 1 atm | 303 | ||||
| 4 | HSQC-NOESY-HSQC | 6.5 | 1 atm | 303 | ||||
| 5 | HNCO | 6.5 | 1 atm | 303 | ||||
| 6 | CBCA(CO)NH | 6.5 | 1 atm | 303 | ||||
| 7 | HNCACB | 6.5 | 1 atm | 303 | ||||
| 8 | CC(CO)NH | 6.5 | 1 atm | 303 | ||||
| 9 | HBHACONH | 6.5 | 1 atm | 303 | ||||
| 10 | HCCH-COSY | 6.5 | 1 atm | 303 | ||||
| 11 | HCCH-ADIABATIC TOCSY | 6.5 | 1 atm | 303 | ||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DRX | 700 |
| 3 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| RESTRAINED MOLECULAR DYNAMICS | Xplor-NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST TOTAL ENERGY |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (n/a) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Xplor-NIH | BRUNGER, CLORE, TJ | |
| 2 | structure solution | XwinNMR | ||
| 3 | structure solution | XEASY | ||
| 4 | structure solution | X-PLOR | ||
