. 2021 May 3;60(10):7399–7412. doi: 10.1021/acs.inorgchem.1c00640

Table 7. Decomposition Analysis for the Nitrogen Hyperfine Coupling Constants.

N_His117	A_min	A_mid	A_max	N_His46	A_min	A_mid	A_max
1-center	1.68	0.63	–2.31	1-center	0.98	0.82	–1.80
2-center pc	0.49	0.28	–0.77	2-center pc	0.29	0.38	–0.67
2-center bond	–0.25	–0.18	0.43	2-center bond	–0.14	–0.22	0.37
3-center	–0.03	0.01	0.02	3-center	–0.01	–0.01	0.02
total	1.89	0.73	–2.62	total	1.12	0.97	–2.08