SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D-1H-NOESY | 5.1 | 306.4 | |||||
| 2 | 2D-1H-TOCSY | 5.1 | 306.4 | |||||
| 3 | 2D-1H-COSY | 5.1 | 306.4 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| TORSION ANGLE DYNAMICS WITH SIMULATED ANNEALING | DIPOLAR SHIFTS WERE USED AS RESTRAINTS IN AN EXTENDED VERSION OF DYANA CALLED PARADYANA. D.L.TURNER,L,BRENNAN,S.G.CHAMBERLIN, R.O.LOURO,A.V.XAVIER (1998)DETERMINATION OF SOLUTION STRUCTURES OF PARAMAGNETIC PROTEINS BY NMR.EUR.BIOPHYS.J.27,367-375. | PARADYANA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 600 |
| Conformers Submitted Total Number | 15 |
| Representative Model | 1 (n/a) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | PARADYANA | D.L.TURNER,L.BRENNAN,S.G.CHAMBERLIN, R.O.LOURO, A.V.XAVIER | |
| 2 | structure solution | PARADYANA | ||
