SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-13C HSQC | 3.2mM SUGAR (4-MER)-1 | 100% D2O | 0 | 7 | ambient | 275 | |
| 2 | 2D 1H-1H TOCSY | 3.2mM SUGAR (4-MER)-1 | 100% D2O | 0 | 7 | ambient | 275 | |
| 3 | 2D 1H-1H NOESY | 3.2mM SUGAR (4-MER)-1 | 100% D2O | 0 | 7 | ambient | 275 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | GLYCAM force field and implicit solvent | TopSpin |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | Bruker Biospin | |
| 2 | chemical shift assignment | Sparky | Goddard | |
| 3 | peak picking | Sparky | Goddard | |
| 4 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 5 | refinement | Amber | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman | |
