Table 1.

Thermodynamic values of the water molecules around the AFPs at 260 K.

AFP	Site	Total Free Energy ΔGSolv	Total Entropy TΔS	Total Enthalpy ΔE	Solute-Water Enthalpy ΔESW	TΔS/ΔESW
wfAFP	IBS	−2.8 ± 1.1	−32.9 ± 1.1	−35.7 ± 1.4	−64.3 ± 3.6	0.51 ± 0.02
	RIBS	−3.5 ± 1.2	−26.6 ± 0.5	−30.0 ± 1.0	−58.4 ± 2.7	0.46 ± 0.03
	RNIBS	−22.6 ± 3.8	−29.7 ± 1.4	−52.3 ± 5.1	−97.8 ± 10.4	0.31 ± 0.02
	NIBS	−50.2 ± 6.6	−40.7 ± 1.4	−90.9 ± 8.0	−166.1 ± 15.3	0.25 ± 0.01
sbwAFP	IBS	−6.7 ± 1.4	−51.2 ± 3.1	−57.9 ± 2.3	−118.3 ± 4.8	0.43 ± −0.03
	NIBS1	−80.7 ± 2.0	−69.1 ± 4.3	−149.8 ± 5.6	−295.6 ± 11.4	0.23 ± −0.02
	NIBS2	−72.0 ± 2.9	−72.1 ± 2.7	−144.1 ± 5.4	−275.3 ± 9.3	0.26 ± −0.01
mwAFP	IBS	−5.6 ± 1.4	−48.1 ± 2.7	−53.7 ± 2.9	−101.7 ± 4.3	0.47 ± −0.03
	NIBS1	−39.3 ± 3.3	−47.0 ± 1.4	−86.3 ± 3.6	−160.0 ± 7.4	0.29 ± −0.02
	NIBS2	−48.4 ± 2.9	−47.2 ± 1.0	−95.7 ± 3.6	−173.6 ± 6.9	0.27 ± −0.01
	NIBS3	−40.0 ± 3.5	−43.1 ± 2.2	−83.0 ± 3.9	−166.5 ± 8.7	0.26 ± −0.02

All values are given in kcal/mol. Italic values describe the IBSs and bold values the NIBSs.