Table 1.

Energies for (Ac-VQIVYK-NHMe)_N, (Ac-VQIINK-NHMe)_N and parallel and anti-parallel (Ac-Ala₆-NHMe)_N β-sheets in kcal/mol.

N	H-bonds	ΔE/H-bond (CP)	Distortion/N	ΔE/H-bond (CP) from optimized strand	Δ/H-bond (CP) from optimized strand
VQIVYK
2	8	−5.91	13.54	−2.52	−2.09
3	16	−6.22	16.35	−3.16	−2.70
4	24	−6.34	17.40	−3.44	−2.97
5	32	−6.38	17.89	−3.59	−3.10
6	40	−6.42	18.24	−3.68	−3.20
7	48	−6.46	18.57	−3.75	−3.26
8	56	−6.48	18.80	−3.79	−3.30
9	64	−6.50	18.98	−3.83	−3.34
10	72	−6.52	19.16	−3.86	−3.37
VQIINK
2	9	−6.06	20.35	−1.54	−1.06
3	18	−6.15	21.25	−2.61	−2.14
4	27	−6.32	22.13	−3.04	−2.56
5	36	−6.39	22.50	−3.27	−2.78
6	45	−6.47	22.92	−3.41	−2.92
7	54	−6.55	23.34	−3.52	−3.02
8	63	−6.59	23.57	−3.60	−3.10
9	72	−6.63	23.74	−3.66	−3.16
10	81	−6.65	23.82	−3.71	−3.21
P
AAAAA
A
2	7	−5.95	8.89	−3.41	−2.83
3	14	−6.13	11.34	−3.71	−3.12
4	21	−6.16	12.18	−3.84	−3.25
5	28	−6.19	12.70	−3.92	−3.34
6	35	−6.20	13.06	−3.96	−3.37
7	42	−6.21	13.31	−3.99	−3.40
8	49	−6.22	13.50	−4.01	−3.42
9	56	−6.22	13.65	−4.03	−3.44
10	63	−6.23	13.76	−4.04	−3.45
AP
AAAAAA
2	7	−5.29	4.98	−3.86	−3.35
3	14	−6.02	9.00	−4.09	−3.55
4	21	−6.19	9.98	−4.29	−3.75
5	28	−6.29	10.67	−4.38	−3.84
6	35	−6.33	10.99	−4.45	−3.91
7	42	−6.37	11.32	−4.48	−3.95
8	49	−6.39	11.53	−4.51	−3.98
9	56	−6.41	11.71	−4.53	−4.00
10	63	−6.43	11.83	−4.55	−4.01