Table 3.

J-coupling constants calculated for the central residue of Gly₃ and Gly₁₀ using the Karplus equations and parameters from (Graf et al. 2007)². The experimentally measured J-couplings for Gly₃ at a pH of 2are reported. as well as those calculated from simulations of Gly₃ with Gromos (Graf et al. 2007)² and uncapped Gly₃ with C36 (Best et al. 2012)¹

Gly3		Force-field					Exp.2 (pH = 2)
J-coupling	Dihedral	C27	C36	ff12SB	C36 Lit.1	Gromos Lit.2
J(HN,HA)	Φ2	6.327 ± 0.003	5.916 ± 0.003	5.974 ± 0.003	5.82	5.8 ± 2.7	5.89 ± 0.07
J(HN,C’)	Φ2	0.725 ± 0.002	1.203 ± 0.002	1.074 ± 0.002	1.1	1.2 ± 1.1	1.1
J(HA,C’)	Φ2	3.805 ± 0.004	4.027 ± 0.005	3.618 ± 0.005	3.73	3.3 ± 2.1	4.01
J(C’,C’)	Φ2	0.645 ± 0.001	0.599 ± 0.001	0.902 ± 0.001	0.48	1.3 ± 0.8	0.26
J(N,CA)1	Ψ2	10.957 ± 0.002	11.654 ± 0.001	11.163 ± 0.002	11.74	10.4 ± 1	12.17 ± 0.02
J(N,CA)2	Ψ1	7.934 ± 0.002	7.933 ± 0.002	7.888 ± 0.002	8.58	8.6 ± 0.2	10.45 ± 0.02
J(N,CA)2	Ψ2	7.244 ± 0.003	8.398 ± 0.002	7.803 ± 0.002	8.5	8.1 ± 0.6	9.05 ± 0.03
J(HN,CA)	Φ2 & Ψ1	0.534 ± 0	0.511 ± 0	0.602 ± 0	0.61	0.8 ± 0.2	0.78

Gly10		Force-field
J-coupling	Dihedral	C27	C36	ff12SB
J(HN,HA)	Φ5	6.289 ± 0.012	5.974 ± 0.013	5.986 ± 0.013
J(HN,C’)	Φ5	0.737 ± 0.006	1.124 ± 0.007	1.064 ± 0.007
J(HA,C’)	Φ5	3.855 ± 0.018	4.097 ± 0.019	3.65 ± 0.018
J(C’,C’)	Φ5	0.594 ± 0.002	0.618 ± 0.003	0.846 ± 0.005
J(N,CA)1	Ψ5	10.6 ± 0.006	11.590 ± 0.005	11.012 ± 0.007
J(N,CA)2	Ψ4	6.976 ± 0.01	8.274 ± 0.007	7.67 ± 0.01
J(N,CA)2	Ψ5	6.754 ± 0.009	8.313 ± 0.007	7.614 ± 0.01
J(HN,CA)	Φ5 & Ψ4	0.437 ± 0.001	0.600 ± 0.001	0.549 ± 0.002