Table 1.

Calculated absolute and relative activation barriers (in kcal mol⁻¹) for WT and all mutants

	TSC1	TSC2	ΔΔE≠calc.	ΔΔG≠expt[a]
WT	15.7	15.6	−0.1	−0.2
Mutant R1	14.3	13.1	−1.2	−0.9
Mutant R2	14.0	13.6	−0.4	−1.1
Mutant R3	15.3	14.3	−1.0	−1.3
Mutant S1	14.7	16.1	+1.4	+1.0
Mutant S2	13.9	17.5	+3.6	+1.8
Mutant S3	13.2	16.6	+3.4	+2.0

^[a]Energies as converted from the experimental enantiomeric excesses.