Table 3. Components of the Free Energies of the Transformation of R = t-Bu to i-Pr in Solution (aq), the WT Protein, and the Y181C Variant^a.

	standard26			REST
	ΔG-aq	ΔG-WT	ΔG-Y181C	ΔG-aq	ΔG-WT	ΔG-Y181C
t-Bu to i-Pr(1)	2.71	2.29	0.96	2.60	1.84	1.65
t-Bu to i-Pr(2)	3.36	1.78	0.77	2.68	1.94	1.52
t-Bu to i-Pr(3)	2.74	1.65	3.50	2.70	2.44b	1.79

^aThree mutation pathways are calculated in each environment. The estimated uncertainty on each value is approximately 0.10 kcal/mol.

^bAfter increasing the number of averaging configurations to 60M, ΔG-WT is 2.16 kcal/mol.