SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | SDS MICELLES (100MM)/D2O, H2O | 5.6 | 1 atm | 296 | |||
| 2 | TOCSY | SDS MICELLES (100MM)/D2O, H2O | 5.6 | 1 atm | 296 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX-500 | 500 |
| 2 | Bruker | DRX-750 | 750 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING USING NOE DISTANCE CONSTRAINTS | REFINEMENT DETAILS CAN BE FOUND IN JOURNAL CITATION ABOVE | XPLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOW ENERGY, LOW VIOLATIONS |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 14 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED FROM 2-DIMENSIONAL NMR DATA ON UNLABELLED PEPTIDE |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | XPLOR | BRUNGER | |
| 2 | structure solution | X-PLOR | ||
