Table 11.
Backbone ε and β torsion 1H-31P 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 RMS fluctuations over the entire time series.
| Nucleotide | ε (H3’-P) | β1 (H5’-P) | β2 (H5’’-P) | |||
|---|---|---|---|---|---|---|
| Expt. | MD | Expt. | MD | Expt. | MD | |
| G1 | 9 ± 1 | 6.8 ± 1.9 | ||||
| G2 | 7 ± 3 | 7.2 ± 1.7 | 7 ± 1 | 1.4 ± 0.5 | ||
| C3 | 11 ± 1 | 9.2 ± 1.3 | ||||
| G4 | 7 ± 1 | 2.6 ± 1.4 | 4 ± 1 | 4.2 ± 1.6 | < 3 | 1.6 ± 0.8 |
| A5 | 10 ± 1 | 9.9 ± 1.0 | 5 ± 1 | 3.1 ± 1.6 | 5 ± 3 | 2.4 ± 1.8 |
| G6 | 10 ± 3 | 6.4 ± 1.7 | 5 ± 1 | 1.6 ± 0.8 | ||
| C7 | 10 ± 1 | 7.7 ± 1.6 | 5 ± 1 | 4.7 ± 1.7 | < 3 | 1.5 ± 0.7 |
| C8 | < 3 | 3.9 ± 1.7 | 4 ± 1 | 1.9 ± 1.2 | ||