TABLE 5. The Terms of the pK⁽¹⁾ Shift of the Titratable Groups of BPTI.

residue	DIa = 2					DIa = 4			DIa = 8 ΔpK(1)f	DIa = 16 ΔpK(1)f
	$(\Delta g_{{\text{P}}^{+}}^{\text{ds}})$ b	$(\Delta g_{{\text{P}}^{+}}^{\text{RF}})$ c	$(\Delta g_{{\text{P}}^0}^{\text{ds}})$ d	$(\Delta g_{{\text{P}}^0}^{\text{RF}})$ e	ΔpK(1)f	$\Delta g_{{\text{P}}^{+}}^{\text{ds}}$	$\Delta g_{{\text{P}}^0}^{\text{ds}}$	ΔpK(1)f
NEND1	1.82	−0.39	0.27	0.09	−0.78	0.83	0.19	−0.46	−0.29	−0.19
ARG 1	5.22	−5.21	2.06	−2.46	−0.27	−0.08	−0.17	−0.07	−0.03	−0.02
ASP 3	0.11	−0.45	0.10	0.14	−0.43	−0.15	0.13	−0.21	−0.10	−0.05
GLU 7	17.13	−5.67	1.28	−1.96	8.80	5.54	−0.30	4.21	1.97	0.82
TYR 10	4.55	−0.26	1.11	−0.24	2.48	2.23	0.42	1.31	0.71	0.38
LYS 15	0.57	−0.32	0.03	0.03	−0.14	0.06	0.02	−0.03	0.02	0.04
ARG17	0.16	−0.05	0.02	0.04	−0.05	0.04	0.04	0.0	0.02	0.04
ARG20	5.44	−3.30	2.34	−2.07	−1.35	1.08	0.11	−0.70	−0.38	−0.20
TYR21	3.51	−0.82	0.20	0.78	1.75	1.54	0.37	0.85	0.39	0.14
TYR23	16.84	2.22	1.83	−0.36	12.75	9.74	0.72	6.55	3.41	1.78
LYS26	0.83	−0.20	0.09	0.02	−0.36	0.23	0.04	−0.14	−0.13	−0.04
TYR35	16.36	−8.82	1.37	−2.60	6.36	3.67	−0.60	3.10	1.50	0.64
ARG39	0.30	0.24	0.23	−0.01	−0.23	0.31	0.12	−0.15	−0.11	−0.09
LYS41	0.52	0.12	0.39	−0.04	−0.22	0.48	0.21	−0.19	−0.22	−0.19
ARG42	0.89	−0.10	0.27	0.03	−0.36	0.50	0.15	−0.25	−0.20	−0.16
LYS46	0.10	−0.02	0.07	0.12	0.09	0.01	0.10	0.06	0.01	0.00
GLU49	2.79	−1.00	0.28	−0.36	1.28	0.69	−0.07	0.55	0.18	−0.01
ASP50	4.29	−2.72	0.43	−1.50	1.88	0.61	−0.52	0.82	0.29	0.17
ARG53	2.37	−1.81	1.48	−1.17	−0.19	0.35	0.14	−0.15	−0.13	−0.11
CEND58	0.64	0.31	0.31	0.20	0.31	0.62	0.23	0.26	0.23	0.21

^aDielectric constant value for the (solvent-excluded) protein cavity volume used by the FAMBE method. Values of each of the free-energy components are given only for D_I = 2 and only the desolvation free-energy components for D_I = 4. All of the free-energy contributions are omitted for D_I = 8 and 16 to make the table clear. The term Δg_pp (given by eq 31) is not shown in this table because it represent a negligible contribution to the computation of the pK⁽¹⁾ shifts.

^bDesolvation free energy of the ionized group due to the protein structure and computed as the sum of the first two terms in eq 29.

^cElectrostatic interaction of a given ionized group in the protein with the electrostatic reaction field (due to the solvent) and computed as the sum of the third and fourth terms in eq 29.

^dDesolvation free energy of the neutral group due to the protein structure and computed as the sum of the first two terms in eq 30.

^dElectrostatic interaction of the neutral group in the protein with the electrostatic field (due to the solvent) and computed as the sum of the third and fourth terms in eq 30.

^fThe ΔpK_i⁽¹⁾ is calculated by using eq 28.