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. 2014 Sep 18;10(10):4515–4534. doi: 10.1021/ct500643c

Table 8. NMR J Couplings Calculated from Simulations of the Ala(5) Systema.

    simulation
  
J coupling residue orig.b DFT-1c DFT-2 experiment
1J(N, Cα) 2 11.17 11.17 11.17 11.36
1J(N, Cα) 3 10.81 10.81 10.81 11.26
2J(N, Cα) 2 8.01 8.01 8.01 9.20
2J(N, Cα) 3 8.32 8.32 8.32 8.55
3J(C, C) 2 0.86 0.77 0.85 0.19
3J(Hα, C) 2 1.66 1.43 1.59 1.85
3J(Hα, C) 3 1.91 1.67 1.84 1.86
3J(HN, C) 2 1.37 1.45 1.10 1.10
3J(HN, C) 3 1.33 1.38 1.09 1.15
3J(HN, Cβ) 2 1.88 3.57 2.84 2.30
3J(HN, Cβ) 3 1.89 3.57 2.84 2.24
3J(HN, Hα) 2 5.68 5.21 5.79 5.59
3J(HN, Hα) 3 5.73 5.30 5.84 5.74
3J(HN, Cα) 2 0.58 0.58 0.58 0.67
3J(HN, Cα) 3 0.61 0.61 0.61 0.68
a

Calculated scalar J couplings pertain to averages over all four 375 ns trajectories.

b

Original Karplus coefficients used by Graf39.

c

DFT-based Karplus coefficients from Case40.