Table 9.
Sugar torsion 1H-1H 3J-coupling constants (Hz) for the 1YFV system. Experimental values are taken from Santa Lucia et al.[89] MD values are the time averages of the 1-μs simulation. Error bars for the MD data are the root-mean-square (RMS) fluctuations over the entire time series.
| Nucleotide | v1 (H1’-H2’) | ν2 (H2’-H3’) | ν3 (H3’-H4’) | |||
|---|---|---|---|---|---|---|
| Expt. | MD | Expt. | MD | Expt. | MD | |
| G1 | 2 ± 1 | 0.5 ± 0.7 | 8 ± 2 | 11.2 ± 0.5 | ||
| G2 | < 2 | 0.5 ± 0.6 | 5 ± 1 | 3.1 ± 0.8 | 9 ± 1 | 11.1 ± 0.5 |
| C3 | < 2 | 0.6 ± 0.6 | ||||
| G4 | 2 ± 1 | 0.4 ± 0.5 | 5 ± 1 | 3.5 ± 0.9 | 10 ± 2 | 10.8 ± 0.7 |
| A5 | < 2 | 0.5 ± 0.7 | 5 ± 1 | 3.2 ± 0.9 | 10 ± 1 | 11.1 ± 0.6 |
| G6 | 5 ± 1 | 3.1 ± 0.9 | ||||
| C7 | < 2 | 0.5 ± 0.6 | 5 ± 1 | 3.3 ± 0.9 | 9 ± 2 | 11.1 ± 0.5 |
| C8 | 3 ± 1 | 0.9 ± 0.4 | 5 ± 1 | 4.4 ± 1.1 | 9 ± 2 | 3.5 ± 4.5 |