Table 1.
Assigned NOEs used for the structural calculations. DNA signals are all from the β strand. Distances dNOE according to Equation (1) are given for the ten unrestrained MD runs of 5 ns each. The five runs that are strictly consistent with the NOEs are at positions 4–7 and 10.
| NOE | DNA[a] | Λ,Λ-B | Limit[b] | dNOE in 10 MD runs [Å] | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | G4 | 4CA | 5.0 | 5.4 | 4.2 | 5.7 | 4.9 | 5.0 | 4.6 | 4.6 | 5.5 | 5.7 | 4.6 |
| 2 | A5 | 4CA | 3.5 | 2.7 | 2.8 | 2.9 | 2.7 | 2.8 | 2.7 | 2.8 | 3.1 | 2.8 | 2.7 |
| 3 | G2 | 4′CB | 3.5 | 3.2 | 3.6 | 3.4 | 3.0 | 3.1 | 3.0 | 2.9 | 3.5 | 2.4 | 2.9 |
[a] H1′ protons from the β strand of the DNA. [b] Distance restraints from NOE observations in [Å].