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

electron donor	electron acceptor	CT	E(2) (kJ/mol)
Thr75	Mur	nOγ1 → σO24–H24*	21.88	0.0085
Asn190	Mur	nOδ1 → σN20–H201*	10.75	0.0029
Asp193	Mur	nO → σC11–H111*	2.64	0.0008
Asp193	Mur	nOδ2 → σC22–H22*	8.12	0.0047
Asp193	Mur	nOδ2 → σN20–H202*	5.86	0.0017
Asp193	Mur	nOδ2 → σC19–H191*	3.26	0.0015
Asp196	Mur	nOδ1 → σN30–H30*	349.62	0.1219
Ser268	Mur	nOγ → σN20–H201*	13.47	0.0040
Ala321	Mur	nO → σN47–H47*	112.63	0.0300
Ala321	Mur	nO → σN50–H50*	7.99	0.0036
His325	Mur	nNδ1 → σC64–H641*	1.84	0.0007
Mur	Lys70	nO33 → σNζ–Hζ2*	65.56	0.0226
Mur	Gly194	nO26 → σCα–Hα2*	24.81	0.0094
Mur	Asp196	nO32 → σCα–Hα*	8.28	0.0038
Mur	Gly194	nO42 → σCα–Hα3*	2.76	0.0012
Mur	Asn255	nO32 → σNδ2–Hδ22*	8.95	0.0026
Mur	Phe262	nO23 → σCβ–Hβ3*	9.25	0.0037
Mur	Phe262	nO24 → σCβ–Hβ3*	2.13	0.0009
Mur	Gly264	nO23 → σN–H*	106.06	0.0312
Mur	Gln305	nO56 → σNε2–Hε21*	73.51	0.0194
Mur	Pro322	nO45 → σCδ−Hδ2*	4.77	0.0014