The Bowman-Birk Inhibitor Reactive Site Loop Sequence Represents an Independent Structural Beta-Hairpin Motif
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | TOCSY | 3.8 | 298 | |||||
| 2 | COSY | 3.8 | 298 | |||||
| 3 | NOESY | 3.8 | 298 | |||||
| 4 | ROESY | 3.8 | 298 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 30 |
| Representative Model | 22 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING 1H-NMR. THE PAIRWISE RMSD FOR FAMILY OF 30 STRUCTURES IS 0.61+/ -0.19A FOR THE BACKBONE ATOMS AND 1.94+/-0.51A FOR ALL HEAVY ATOMS. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
