Table 2.

The calculated rate constants from perturbation analysis of the concerted mechanism and experimental mutations for long-range residues

Distance: R(Cα-S8), Å	Computational results*			Experimental values†
	Residues	ΔΔE	k, s−1	Mutations	kmethyltransfer, s−1
23.31	Asp-71	0.05	0.15	Asp71Ala	0.20
21.90	Asp-73	0.05	0.15	Asp73Ala	0.15
19.91	Arg-106	−0.33	0.08	Arg106Ala	0.07
22.76	Lys-111	−0.11	0.12	Lys111Ala	0.13
17.57	Val-282	0.01	0.14	Val282Ala	0.20

*The rates are calculated by using the equation k = k_wt*exp(ΔΔE/RT), where k_wt = 0.14 s⁻¹.

^†The values are taken form experimental values for their mutations (8).