Table 3. BII percentages from NMR compared to their simulated counterparts for selected steps.
| N | BII%from NMR | BII%from P-MDs | BII%from C-MDs | |
|---|---|---|---|---|
| CpT | 6 | 0 (0) | 0 (0) | 4 (2) |
| GpT | 6 | 0 (0) | 3 (1.5) | 14 (5.5) |
| TpT | 4 | 0 (0) | 0 (0) | 2 (1) |
| ApC | 6 | 12 (7) | 10 (3) | 5 (1) |
| ApA | 4 | 16 (10) | 19 (4) | 18 (9) |
| TpA | 8 | 17 (9.5) | 9 (4) | 32 (10) |
| ApG | 6 | 19 (5) | 22 (11) | 8 (5) |
| GpC | 12 | 31 (10) | 12.5 (8) | 10 (4) |
| CpG | 10 | 41 (22) | 17 (10.5) | 43 (21) |
The BII percentages inferred from experimental δPs or extracted from the simulations with Parmbsc0εζOLI (P-MDs) and CHARMM36 (C-MDs) are reported for the steps present in more than 3 occurrences (N) in the dodecamers. The values are averaged, with standard deviations in brackets.