SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3-D 15N | 90% WATER/10% D2O | 7.4 | 1 atm | 298 | |||
| 2 | 13C-RESOLVED NOESY | 90% WATER/10% D2O | 7.4 | 1 atm | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING REFINEMENT | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | Tinker |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | FINAL PENALTY FUNCTION VALUES WITHIN 2 STANDARD DEVIATIONS FROM THE MEAN |
| Conformers Calculated Total Number | 25 |
| Conformers Submitted Total Number | 24 |
| Representative Model | 12 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE LIMITS ON SECONDARY STRUCTURE ELEMENTS WERE DEFINED BY THE PROTON-CARBON CONSENSUS CHEMICAL SHIFT INDEX. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Tinker | PONDER | |
| 2 | structure solution | Tinker | ||
