Table III.
Results of the Comparison of Average Distances Calculated From the Simulation Trajectories for the 25 Inter-Proton Distances Between Palmitate and Barley LTP Derived From the Experimental NOE Cross-Peak Intensities.
| Number of NOE bound violations | |||||||
|---|---|---|---|---|---|---|---|
| Structure or simulation | No violation | 0-0.05 | 0.05-0.1 | 0.1-0.3 | 0.3-0.5 | 0.5-0.7 | > 0.7 |
| 1be2 NMR | 25 | ||||||
| WT_LA_310 | 6 | 2 | 2 | 4 | 3 | 6 | 2 |
| WT_LA_NOE_310 | 23 | 1 | 1 | ||||
| WT_LAH_310 | 20 | 1 | 1 | 1 | 2 | ||
| WT_LB_NOE_400 | 23 | 2 | |||||
| M12_LAH_310 | 7 | 2 | 2 | 5 | 2 | 7 | |
| M12,70_LAH_310 | 7 | 1 | 2 | 4 | 6 | 4 | 1 |
The number of distance bound violations within given ranges (in nm) are listed for each simulation. These were calculated from the difference between the r−3 averaged distances in the simulation and the corresponding NMR-derived upper distance bounds. The data for the 1be2 NMR structure are given for comparison. A full list of the protein-ligand NOEs and the individual violations for each simulation are given in the Supporting Information.