SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 5.5 mM DSS, 30% H2O/70% trifluoroethanol | 30%H2O/70% trifluoroethanol | 20 | 7.4 | ambient | 298 | |
| 2 | 2D 1H-13C HSQC aliphatic | 5.5 mM DSS, 30% H2O/70% trifluoroethanol | 30%H2O/70% trifluoroethanol | 20 | 7.4 | ambient | 298 | |
| 3 | 2D 1H-13C HSQC aromatic | 5.5 mM DSS, 30% H2O/70% trifluoroethanol | 30%H2O/70% trifluoroethanol | 20 | 7.4 | ambient | 298 | |
| 4 | 2D 1H-1H TOCSY | 5.5 mM DSS, 30% H2O/70% trifluoroethanol | 30%H2O/70% trifluoroethanol | 20 | 7.4 | ambient | 298 | |
| 5 | 2D 1H-1H NOESY | 5.5 mM DSS, 30% H2O/70% trifluoroethanol | 30%H2O/70% trifluoroethanol | 20 | 7.4 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | VNMRS | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | Structure refinement was performed using the explicit solvent model in the YASARA program suite. | CYANA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 2 | refinement | YASARA | Krieger E. | |
