Table 2.

Comparison of J-coupling values (Hz) with Drude-2013/Drude-2019 FFs and experimental data (Exp)89 for the (Ala)5 peptide from 500 ns simulations.

Residue index	Type	Exp	Drude-2013	Diff2013	Drude-2019	Diff2019
2	3J(HNHA)	5.59	6.87	1.28	6.98	1.39
2	3J(HNC)	1.13	2.38	1.25	2.22	1.09
2	3J(HAC)	1.85	2.04	0.19	2.07	0.22
2	3J(CC)	0.19	2.56	2.37	2.39	2.20
2	3J(HNCB)	2.30	0.72	−1.58	0.86	−1.44
2	1J(NCA)	11.36	11.64	0.28	11.59	0.23
2	2J(NCA)	9.20	8.71	−0.49	8.71	−0.49
2	3J(HNCA)	0.67	0.84	0.17	0.82	0.15
3	3J(HNHA)	5.74	6.79	1.05	6.88	1.14
3	3J(HAC)	1.86	2.01	0.15	1.99	0.13
3	3J(HNCB)	2.24	0.99	−1.25	1.35	−0.89
3	1J(NCA)	11.26	11.56	0.30	11.45	0.19
3	2J(NCA)	8.55	8.57	0.02	8.49	−0.06
3	3J(HNCA)	0.68	0.81	0.13	0.75	0.07
4	3J(HNHA)	5.98	6.90	0.92	6.95	0.97
4	3J(HNC)	1.15	2.15	1.00	1.68	0.53
4	3J(HAC)	1.89	2.07	0.18	1.98	0.09
4	3J(HNCB)	2.14	0.96	−1.18	1.52	−0.62
4	1J(NCA)	11.25	11.52	0.27	11.25	0.00
4	2J(NCA)	8.40	8.48	0.08	8.31	−0.09
4	3J(HNCA)	0.69	0.80	0.11	0.71	0.02
5	3J(HNHA)	6.54	6.95	0.41	7.31	0.77
5	3J(HNC)	1.16	2.74	1.58	2.50	1.34
5	3J(HAC)	2.19	2.19	0.00	2.50	0.31
5	3J(HNCB)	1.96	0.24	−1.72	0.35	−1.61
5	2J (NCA)	8.27	8.40	0.13	8.01	−0.26
5	3J(HNCA)	0.73	0.86	0.13	0.77	0.04
RMS				0.93		0.85
Residue index			χ2	χ2a	χ2	χ2a
2			17.92	3.91	15.39	3.3
3			2.28	2.28	1.26	1.26
4			2.08	2.08	0.65	0.65
5			4.75	4.75	4.02	4.02
All			7.41	3.23	5.90	2.28

^aχ² computed excluding the J³(C,C) of residue index 2, which yields the largest difference.