SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 5 mg/mL JzTx-V toxin peptide, wild type | 90% H2O/10% D2O | 70 mM | 7 | 760 Torr | 298 | Bruker AVANCE III 600 |
| 2 | 2D 1H-1H TOCSY | 5 mg/mL JzTx-V toxin peptide, wild type | 90% H2O/10% D2O | 70 mM | 7 | 760 Torr | 298 | Bruker AVANCE III 500 |
| 3 | 2D 1H-13C HSQC | 5 mg/mL JzTx-V toxin peptide, wild type | 90% H2O/10% D2O | 70 mM | 7 | 760 Torr | 298 | Bruker AVANCE III 600 |
| 4 | 2D HMBC | 5 mg/mL JzTx-V toxin peptide, wild type | 90% H2O/10% D2O | 70 mM | 7 | 760 Torr | 298 | Bruker AVANCE III 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 500 |
| 2 | Bruker | AVANCE III | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure calculation | CYANA | 3 | Guntert, Mumenthaler and Wuthrich |
| 2 | chemical shift assignment | Sparky | Goddard | |
| 3 | processing | TopSpin | Bruker Biospin | |
| 4 | peak picking | Sparky | Goddard | |
