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Computeda and Experimental Scalar 3JHH-Couplings
| 1 μs MD | 40 ns REMD | symmetry averaged
|
experimental12 | ||
|---|---|---|---|---|---|
| 1 μs MD | 40 ns REMD | ||||
| 3JAB | 6.3 ± 1.0 | 6.4 ± 1.0 | 6.3 ± 1.0 | 6.3 ± 1.0 | 6.3 ± 0.2 |
| 3JAB′ | 6.3 ± 1.0 | 6.2 ± 1.0 | |||
| 3JAC | 4.0 ± 0.8 | 4.1 ± 0.8 | 4.0 ± 0.8 | 4.1 ± 0.8 | 4.4 ± 0.1 |
| 3JAC′ | 4.0 ± 0.8 | 4.1 ± 0.8 | |||
In Hz, computed using an empirical Karplus equation39 and averaged over all structures extracted at 5 and 20 ps intervals for the REMD and conventional MD, respectively.
