Table 1.

Average descriptors J_I, J_A, J_HL, J_χ, J_η, J_ω, J_D1, ${\text{J}}_{{\omega }^{-}}$, ${\text{J}}_{{\omega }^{+}}$, ${\text{J}}_{\Delta {\omega }^{\pm }}$, and J_D2 for the natural amino acids bearing a ionizable side-chain at different pHs calculated from the results of Tables S1B–S4B of the ESM.

	JI	JA	JHL	Jχ	Jη	Jω	JD1	${\text{J}}_{{\omega }^{-}}$	${\text{J}}_{{\omega }^{+}}$	${\text{J}}_{\Delta {\omega }^{\pm }}$	JD2
M11L	0.33	0.13	0.37	0.13	0.43	0.07	0.46	0.16	0.11	0.26	0.33
MN12L	0.26	0.22	0.35	0.12	0.36	0.09	0.43	0.22	0.12	0.34	0.43
MN12SX	0.24	0.41	0.52	0.32	0.33	0.18	0.51	0.51	0.20	0.71	0.90
N12SX	0.08	0.14	0.17	0.05	0.21	0.04	0.22	0.08	0.05	0.13	0.16