Table 1.
Comparison of experimental distance restraints with those observed for the NMR energy-minimized structures of the G6*G7 and G6G7* duplexesa
| BP proton | G6*G7 | G6G7* | ||||||
|---|---|---|---|---|---|---|---|---|
| Restraints | Restraints | |||||||
| Interproton distances (Å) | Interproton distances (Å) | |||||||
| BP chemical shift (ppm) | Experimental bounds | Observed | BP chemical shift (ppm) | Experimental bounds | Observed | |||
| H1 | 8.3 | C21H4′ | 2.8–3.6 | 3.5 (0.3) | 8.1 | G20H4′ | 2.0–4.0 | 3.9 (0.4) |
| H2 | 8.1 | C21H4′ | 2.7–3.4 | 2.9 (0.3) | 8.3 | G20H4′ | 2.7–3.6 | 2.9 (0.3) |
| H3 | 8.3 | C21H4′ | 4.2–4.6 | 3.6 (0.4) | 8.2 | G20H4′ | 2.8–5.1 | 3.4 (0.3) |
| H4 | 8.2 | C21H4′ | 3.7–6.5 | 5.1 (0.3) | 8.3 | – | – | – |
| G20H4′ | 3.5–4.1 | 4.1 (0.2) | ||||||
| H5 | 8.2 | G20H4′ | 3.6–3.4 | 2.6 (0.2) | 8.3 | C19H4′ | 2.1–3.6 | 2.6 (0.2) |
| C19H3′ | 3.8–7.0 | 5.3 (0.3) | ||||||
| H6 | 8.4 | G20H4′ | 3.2–4.4 | 2.9 (0.2) | 8.3 | C18H2″ | 4.6–8.1 | 7.5 (0.3) |
| C18H1′ | 4.4–4.9 | 4.9 (0.2) | ||||||
| H7 | 5.0 | – | – | – | 5.0 | – | – | – |
| H8 | 4.5 | G7H1′ | 4.0–4.7 | 3.9 (0.3) | 4.6 | C8H1′ | 3.2–4.3 | 4.2 (0.3) |
| H9 | 4.5 | G7H1′ | 2.4–3.0 | 2.2 (0.2) | 4.5 | C8H1′ | 2.8–3.1 | 2.7 (0.4) |
| C8H6 | 3.9–5.2 | 4.8 (0.2) | ||||||
| G7H8 | 4.6–7.6 | 6.8 (0.2) | ||||||
| G7H1′ | 3.1–3.9 | 3.8 (0.2) | ||||||
| H10 | 6.2 | G7H1′ | 3.8–5.2 | 4.4 (0.3) | 6.1 | G7H1′ | 3.5–3.8 | 3.8 (0.2) |
| G6H1′ | 3.2–4.0 | 3.7 (0.1) | ||||||
| H11 | 8.4 | G6H1′ | 4.0–4.4 | 4.1 (0.3) | 8.2 | G7H1′ | 3.9–5.2 | 4.8 (0.3) |
| H12 | 8.3 | – | – | – | 8.3 | – | – | – |
aStandard deviations are given in parentheses.