Calculated and Experimental ΔΔG Values and Ki Ratios.

a(A) ΔΔGcalc = ΔGeff(E:ShPI-1/K13L)-ΔGeff(E:ShPI-1), where E stands for either PPE or HNE, (B) ΔΔGcalc = ΔGeff(HNE:I)-ΔGeff(PPE:I), where I stands for either ShPI-1 or ShPI-1/K13L.b(A) ΔΔGexp = RTlnKi(HNE:ShPI-1/K13L)/Ki(HNE:ShPI-1), or (B) ΔΔGexp = RTlnKi(HNE:ShPI-1/K13L)/Ki(PPE:ShPI-1/K13L), where the Ki values were experimentally determined.c(A) Ki,calc(1)/Ki,calc(2)=Ki,calc(E:ShPI−1)/Ki,calc(E:ShPI−1/K13L)=exp(ΔΔG/RT), where E stands for either PPE or HNE, (B) Ki,calc(1)/Ki,calc(2)=Ki,calc(ENH:I)/Ki,calc(EPP:I)=exp(ΔΔG/RT), where I stands for either ShPI-1 or ShPI-1/K13L.dExperimental Ki values taken from Garcia-Fernandez et al [7].eFor ΔΔG calculations an average ΔGeff value of PPE:ShPI-1 complex obtained from those of the two conformations (S7 Table) was employed.fThe GB model used for ΔΔG calculation is indicated by the value of the igb variable between parentheses.gThe PB model used for for ΔΔG calculation is indicated between parentheses, where pb1, pb2 and pb3 stand for the PB model using Tan and Luo, mbondi2 and mbondi3 atomic radii, respectively.hNo PPE:ShPI-1 complex formation has been experimentally detected, hence, ΔΔGexp value is expected to be a large and negative number, and the Ki ratio must tend to zero.Calculated and Experimental ΔΔG Values and Ki Ratios.