Table 1.
Observed intermolecular NOEs in the DB[a,l]P-dGdC 11-mer duplex, and achieved distances in the restrained MD simulations.
| DB[a,l]P proton | Chemical Shift | NOE | Intensity | Achieved distancesa |
|---|---|---|---|---|
| H1 | 7.81 ppm | C7 (H1′) | w | 5.6(0.5) |
| G6 (H1′) | m | 4.4(0.2) | ||
| H2 | 6.38 ppm | C7 (H1′) | w | 6.0(0.3) |
| C7 (H6) | w | 5.1(0.1) | ||
| G6 (H1′) | s | 3.0(0.2) | ||
| H3 | 6.77 ppm | G6(H2″) | w | 6.3(0.3) |
| H7 | 7.35 ppm | G16 (H8) | m | 3.9(0.1) |
| G16 (H1′) | w | 5.4(0.1) | ||
| G16 (H2′) | w | 5.2(0.2) | ||
| H8 | 7.10 ppm | G16 (H8) | m | 4.0(0.1) |
| G16 (H1′) | m | 4.1(0.1) | ||
| G16 (H2′) | w | 4.5(0.2) | ||
| G16 (H2″) | s | 2.9(0.1) | ||
| H9 | 7.25 ppm | G16 (H8) | w | 5.3(0.1) |
| G16 (H1′) | m | 3.8(0.1) | ||
| G16 (H2′) | w | 4.0(0.1) | ||
| G16 (H2″) | w | 5.5(0.1) | ||
| G16 (H3′) | w | 5.1(0.2) | ||
| H10 | 7.94 ppm | G16 (H1′) | m | 4.0(0.1) |
| H14 | 6.48 ppm | C7 (H1′) | w | 6.0(0.5) |
a
Ensemble average for the selected five structures, followed by the standard deviation.