TABLE II.

Magnitude and effect of perturbation to the active site dynamics sequence

$\frac{(R_{\mathit{\text{C H}}}-R_{\mathit{\text{O H}}})}{R_{\mathit{\text{C O}}}}\text{range}$	〈RD A〉 a	ΔRD Ab	ΔRasc	Δθ d	ρNIe
−0.197 – −0.180	2.78	3.88×10−3	8.54×10−5	2.3 (2.6)	82.4 (35.4)
−0.152 – −0.127	2.69	2.51×10−3	2.43×10−4	5.4 (4.9)	79.3 (35.9)
−0.125 – −0.110	2.67	1.10×10−3	1.57×10−4	12.2 (32.0)	69.1 (39.5)
−0.110 – −0.0671	2.66	6.82×10−4	5.32×10−4	4.8 (5.1)	79.2 (35.2)

^aThe average donor-acceptor distance in Å computed using only geometries in the given reaction coordinate range.

^bChange in the donor-acceptor distance sequence between the perturbed and unperturbed measurement sets: $\frac{1}{6}\sqrt{{\displaystyle {\sum }_i^6{{\displaystyle \left({{\displaystyle R}}_{{{\displaystyle DA}}_i}-{{\displaystyle R}}_{{{\displaystyle DA}}_i}^{pert}\right)}}^2}}$, in Å. The factor of six occurs since each range contains six geometries, all of which are involved in the permutation.

^cChange in the active site geometry sequence between the perturbed and unperturbed measurement sets. This is computed using the active site distance matrices.

^dAngle between the ground proton (deuteron) eigenstate sequence in degrees.

^eFinal transfer probability for the proton (deuteron) calculated using Eq. (7). The original transfer probability is 83.4 (35.6).