Table S5.

Hydrogen bond interaction energies in sfAFP

Inter-PP2-orientation	Res(NH)	Res(CO)	r (H–O), Å	θ (NHO), °	EHB(ε = 2.1), kcal·mol−1	EHB(ε = 4.1), kcal·mol−1	EHB(ε = 9.6), kcal·mol−1
Parallel	3	29	1.86	164.7	NC	−3.803	−3.228
	6	32	1.81	163.3	−4.561	−3.672	−3.103
	9	35	1.78	163.2	−5.097	−4.214	−3.627
	15	44	2.04	145.7	−5.063	−4.133	−3.548
	18	47	1.88	155.5	−5.105	−4.178	−3.577
	21	50	1.81	159.6	−4.587	−3.694	−3.106
	24	53	1.83	174.7	−5.308	NC	−3.721
	33	62	1.80	165.7	−5.242	NC	−3.666
	36	65	1.78	155.3	−4.280	−3.424	−2.861
	39	68	1.77	173.0	−5.059	−4.190	−3.634
	45	71	1.92	169.6	−5.093	NC	−3.634
	48	74	1.84	168.1	−5.207	NC	−3.744
	51	77	1.86	164.4	−4.716	−3.887	−3.352
	54	80	1.86	169.7	−5.180	NC	−3.591
Antiparallel	16	10	2.02	158.7	−5.004	−4.061	−3.464
	19	7	1.85	178.5	−5.817	−4.806	−4.158
	22	4	1.91	167.2	−5.954	−4.866	−4.192
	31	22	1.83	160.0	NC	−4.452	−3.798
	34	19	1.85	173.4	NC	−4.670	−4.053
	37	16	1.83	177.1	NC	−4.687	−4.062
	46	37	1.87	176.5	−5.619	−4.668	−4.063
	49	34	1.79	168.7	−5.634	−4.710	−4.114
	52	31	1.80	177.5	−5.359	−4.428	−3.830
	61	52	1.87	172.4	−6.070	−5.032	−4.369
	64	49	1.81	170.7	−5.568	NC	−4.055
	67	46	1.78	177.2	−5.461	NC	−3.895
	73	67	1.89	154.7	NC	−4.930	−4.300
	76	64	1.85	157.7	−5.445	−4.538	−3.951
	79	61	1.79	163.0	−5.284	NC	NC

Calculated from NMA dimer interaction energies using the density functional theory B3LYP/6-311g(d,p) method. E_HB = E₁₂ − (E₁ + E₂), that is, the difference between the dimer energy and the sum of the monomer energies. Energies are calculated using various dielectric constants. NC, not converged.