2LUF
Retro Trp-cage peptide
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 0.03 % sodium azide | 60% H2O/10% D2O/30% TFE | 0.015 | 7.0 | ambient | 275 | |
| 2 | 2D 1H-1H TOCSY | 0.03 % sodium azide | 60% H2O/10% D2O/30% TFE | 0.015 | 7.0 | ambient | 275 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | TopSpin | |
| 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 | collection | TopSpin | Bruker Biospin | |
| 2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | data analysis | Sparky | Goddard | |
| 4 | peak picking | Sparky | Goddard | |
| 5 | structure solution | ARIA | Linge, O'Donoghue and Nilges | |
| 6 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
