Table 4. NBO Results of Local Orbitals Involved in CT Interactions in Wt–Residue Pairs, Mur–Wt Pairs, and Wt–Wt Pair Were Computed at the M06-2X/6-31G** Level.

electron donor	electron acceptor	CT	E(2) (kJ/mol)
Leu191	Wt8	nO → σO–H1*	4.69	0.0013
Asp193	Wt1	nOδ1 → σO–H1*	241.50	0.1148
Asp193	Wt3	nOδ2 → σO–H1*	24.39	0.0126
Asp193	Wt8	nO → σO–H2*	22.76	0.0066
Asn255	Wt6	nOδ1 → σO–H2*	37.57	0.0108
Wt1	Ala199	nO → σCβ–Hβ2*	2.30	0.0008
Wt1	Ala199	nO → σN–H*	30.79	0.0129
Wt3	Met263	nO → σN–H*	142.21	0.0433
Wt3	Met263	nO → σCβ–Hβ3*	21.38	0.0078
Wt6	Ile200	nO → σN–H*	19.54	0.0072
Wt6	Ile200	nO → σCβ–Hβ*	4.73	0.0016
Wt6	Met263	nO → σCε–Hε3*	8.16	0.0028
Wt8	His324	nO → σNε2–Hε2*	2.68	0.0009
Wt8	His325	nO → σNε2–Hε2*	43.68	0.0143
Mur	Wt1	nO32 → σO–H2*	1.97	0.0005
Mur	Wt3	nO32 → σO–H2*	25.82	0.0113
Mur	Wt8	nO42 → σO–H2*	4.14	0.0011
Wt3	Mur	nO → σO23–H23*	5.23	0.0019
Wt3	Mur	nO → σC35–H35*	3.05	0.0010
Wt1	Wt6	nO → σO–H1*	19.50	0.0086
Wt6	Wt1	nO → σO–H2*	39.29	0.0139