Table 1.
Comp | Expt 3J Coupling | MD (20ns) |
HREX (10ns) |
MD (20ns) |
HREX (10ns) |
MD (20ns) |
HREX (10ns) |
|||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Averaging | Motional Aver | -150a | -60a | 60a | -150a | -60a | 60a | |||||
1 | 6.240 | 7.5 | 7.7 | 7.4 | 7.7 | 48.8% | 40.0% | 11.2% | 52.4% | 37.9% | 9.7% | |
2 | 8.8 41 | 8.6 | 7.9 | 8.6 | 7.9 | 55.0% | 45.0% | 0.0% | 43.7% | 55.7% | 0.7% | |
3 | 6.6 41 | 6.6 | 6.9 | 6.6 | 6.9 | 33.9% | 57.0% | 9.1% | 40.3% | 49.8% | 9.9% | |
4 | 7.4 41 | 7.2 | 6.9 | 7.2 | 6.9 | 33.0% | 67.0% | 0.0% | 29.9% | 70.0% | 0.2% | |
5 | 6.943 | 7.0 | 7.1 | 6.9 | 7.1 | 48.8% | 39.0% | 12.1% | 50.6% | 41.6% | 7.8% | |
6 | 7.543 | 6.9 | 7.0 | 6.9 | 7.0 | 27.2% | 72.8% | 0.0% | 29.7% | 68.3% | 2.0% | |
7 | 6.8 42 | 7.3 | 6.8 | 7.3 | 6.8 | 60.8% | 33.1% | 6.1% | 42.1% | 33.7% | 24.2% | |
8 | 7.5 42 | 7.2 | 7.2 | 7.2 | 7.2 | 31.8% | 68.2% | 0.0% | 31.8% | 68.2% | 0.0% | |
9 | 7.3 | 7.1 | 7.2 | 7.1 | 43.1% | 45.7% | 11.2% | 46.5% | 44.3% | 9.1% | ||
10 | 7.4 | 7.6 | 7.4 | 7.6 | 35.4% | 64.6% | 0.0% | 37.0% | 62.7% | 0.2% | ||
11 | 7.1 | 7.2 | 7.1 | 7.2 | 54.7% | 33.6% | 11.6% | 58.0% | 31.8% | 10.2% | ||
12 | 7.3 | 7.2 | 7.3 | 7.2 | 33.4% | 66.5% | 0.1% | 32.4% | 65.6% | 2.0% | ||
13 | 7.1 | 7.2 | 7.0 | 7.1 | 43.7% | 45.0% | 11.3% | 51.8% | 41.8% | 6.5% | ||
14 | 7.8 | 7.0 | 7.8 | 7.0 | 35.7% | 64.3% | 0.0% | 27.3% | 72.6% | 0.2% | ||
RMS Diffb | 0.39 | 0.52 | 0.37 | 0.51 | ||||||||
Averageb | 0.08 | 0.00 | 0.05 | -0.02 |
Distributions binned from -180° to -100°, -100° to 0°, and 0° to 180°.
Root-mean-square (RMS) and average difference over the 8 systems for which experimental J-couplings are available.