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. Author manuscript; available in PMC: 2012 Mar 1.
Published in final edited form as: Biochemistry. 2011 Feb 3;50(8):1412–1420. doi: 10.1021/bi101900b

Table 4.

Predicted KIEs along the reaction coordinate for a DN‡*AN mechanism.a

KIE position rC-N (Å)
2.7 2.6 2.5 2.4 2.3
1′-14C 1.031 1.032 1.036 1.043 1.048
1′-14C + Hisb 1.029 1.030 1.035 1.041 1.048
1-15N 1.025 1.025 1.025 1.025 1.025
1-15N + Hisb 1.023 1.023 1.024 1.024 1.024
1′-3H 1.686 1.551 1.452 1.366 1.307
1′-3H + Hisb 1.495 1.412 1.369 1.321 1.275
a

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

b

KIEs of the model incorporating an active site histidine mimic.