1PSV
COMPUTATIONALLY DESIGNED PEPTIDE WITH A BETA-BETA-ALPHA FOLD SELECTION, NMR, 32 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY | 5.0 | 280 | |||||
| 2 | TOCSY | 5.0 | 280 | |||||
| 3 | DQF-COSY | 5.0 | 280 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS 600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| HYBRID DISTANCE GEOMETRY-SIMULATED ANNEALING | SEE JRNL CITATION ABOVE. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | NO RESTRAINT VIOLATIONS GREATER THAN 0.3 ANGSTROMS, RMS DEVIATIONS FROM IDEALIZED BOND LENGTHS < 0.01 A, AND RMS DEVIATIONS FROM IDEALIZED ANGLES AND IMPROPERS < 1.0 DEGREE |
| Conformers Calculated Total Number | 98 |
| Conformers Submitted Total Number | 32 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure solution | ANSIG | ||
| 3 | structure solution | X-PLOR | ||
