Table 5.

Predicted KIEs^a along the reaction coordinate for a D_N*A_N^‡ mechanism^b 3

KIE position	rC-O (Å)
	2.2	2.3	2.4	2.5	2.6	2.7
1′-14C	1.040	1.031	1.026	1.019	1.013	1.012
1′-14C + Hisb	1.059	1.054	1.048	1.044	1.040	1.035
1′-3H	1.246	1.284	1.319	1.358	1.378	1.406
1′-3H + Hisb	1.232	1.277	1.321	1.359	1.391	1.418

^aThe KIEs shown in this table are a product of the EIE for the D_N step and the intrinsic KIE for the A_N step.

^bKIEs were computed using ISOEFF98 at 310.15 K. No correction for tunneling was incorporated.

^cKIEs of the model incorporating an active site histidine mimic.