Table 5.
NOEs predicted by the RNA-R-REMD-3 simulation at 277 K but not observed experimentally by NMR.
| Atom 1 | Atom 2 | r6 Avg. | Int. | Min. | Maj. | Inv. |
|---|---|---|---|---|---|---|
|
| ||||||
| :3@H3′ | :4@H3′ | 2.9 | 2.6 | 2.8 | 4.8 | 5.0 |
| :3@H3′ | :4@H2′ | 2.9 | 4.8 | 2.9 | 6.1 | 6.5 |
| :1@H2′ | :3@H5 | 3.2 | 3.6 | 6.6 | 5.8 | 3.1 |
| :1@H5′ | :4@H2′ | 3.4 | 2.7 | 12.6 | 14.1 | 11.2 |
| :1@H8 | :4@H3′ | 3.8 | 2.9 | 12.5 | 14.4 | 7.5 |
| : 1@H2′ | :4@H5 | 3.8 | 6.3 | 13.6 | 8.4 | 2.6 |
| :1@H8 | :4@H2′ | 3.9 | 3.2 | 12.1 | 13.9 | 6.7 |
| :1@H8 | :3@H3′ | 4.5 | 3.2 | 12.2 | 11.7 | 8.5 |
| :1@H3′ | :3@H6 | 4.6 | 4.0 | 7.3 | 6.5 | 4.3 |
| :1@H8 | :4@H6 | 4.7 | 3.5 | 14.1 | 11.9 | 6.7 |
| :1@H5′ | :4@H3′ | 4.7 | 4.5 | 12.9 | 14.6 | 10.6 |
| :1@H8 | :4@H5 | 4.8 | 4.0 | 14.9 | 10.1 | 5.0 |
| :1@H8 | :3@H2′ | 4.9 | 4.0 | 12.6 | 12.3 | 8.7 |
| :1@H8 | :3@H6 | 4.9 | 4.2 | 9.6 | 8.9 | 8.5 |
| :1@H5′′ | :4@H2′ | 5.0 | 4.0 | 11.0 | 12.7 | 11.0 |
The first three columns indicate the atom pairs and the r6-averaged distances obtained from the simulation. The last four columns list the corresponding distance observed in the most populous representative structures which are depicted in Figure 6. Conformational abbreviations: Int. (Intercalated). Min. (NMR Minor). Maj. (NMR Major). Inv. (Inverted).