SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | Acetate buffer | 90% H2O/10% D2O | 0.02 | 5.0 | 1 atm | 288 | |
| 2 | 2D NOESY | Acetate buffer | 100% D2O | 0.02 | 5.0 | 1 atm | 288 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 500 |
| 2 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Semi-automated calculation based on a set of ARIA runs. | No NOE peaks were manually assigned - calculation is based on initial NOE peak lists and chemical shift assignments combined with ambiguous restraints used in ARIA. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 30 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | XwinNMR | 2.1 | Bruker |
| 2 | refinement | ARIA | 1.0 | Linge |
| 3 | data analysis | NMRView | 3.0 | Johnson, B. |
