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. 2012 Apr 18;102(8):1897–1906. doi: 10.1016/j.bpj.2012.03.024

Table 2.

Comparison of experimental and calculated scalar couplings for the central residue of Gly3

J-coupling Torsion Expt. ff99SB ff03∗ ff03w C22/CMAP
3JHαC, res. 2 ϕ(2) 4.01 3.32 3.55 3.60 3.98
3JHNC, res. 2 ϕ(2) 1.10 1.17 0.68 0.71 0.78
3JHNHα, res. 2 ϕ(2) 5.89 5.60 6.09 6.04 6.16
3JNCα, res. 3 ψ(2) 9.05 8.23 8.24 8.38 7.50
1JNCα, res. 2 ψ(2) 12.17 11.44 11.40 11.52 11.12
χ2 1.51 1.27 0.92 2.63