Table 10.
Backbone γ 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 RMS fluctuations over the entire time series.
| Nucleotide | γ1 (H4’-H5’) | γ2 (H4’-H5’’) | ||
|---|---|---|---|---|
| Expt. | MD | Expt. | MD | |
| G1 | 6 ± 1 | 6.5 ± 2.0 | < 3 | 3.7 ± 1.9 |
| G2 | 4 ± 1 | 3.2 ± 1.5 | < 3 | 3.7 ± 1.6 |
| C3 | < 3 | 4.2 ± 1.5 | < 3 | 2.7 ± 1.3 |
| G4 | < 3 | 2.9 ± 1.3 | < 3 | 4.0 ± 1.4 |
| A5 | 4 ± 1 | 3.4 ± 1.5 | < 3 | 3.5 ± 1.5 |
| G6 | ||||
| C7 | < 3 | 4.1 ± 1.5 | < 3 | 2.8 ± 1.3 |
| C8 | < 3 | 4.6 ± 1.8 | < 3 | 2.4 ± 1.5 |