. Author manuscript; available in PMC: 2014 Dec 4.

Published in final edited form as: Isr J Chem. 2014 Feb 4;54(1-2):171–183. doi: 10.1002/ijch.201300099

Table 3.

Principal components of proton chemical-shift tensors and polar angles θ, ϕ of the XH bond direction for NH and CH groups in cationic histidine calculated using Density Functional Theory.

	δ_iso (ppm)	δ_XX – δ_iso (ppm)	δ_YY – δ_iso (ppm)	δ_ZZ – δ_iso (ppm)	Ω (ppm)	θ (°)	ϕ (°)
H-Nδ1	15.8	9.2	4.6	−13.8	23.0	59	43
H-Nε2	11.7	6.8	−0.3	−6.5	13.3	67	6
H-Cε1	7.8	3.9	1.6	−5.5	9.4	17	62
H-Cδ2	7.4	4.5	1.6	−6.1	10.6	73	88
H-Cα,	3.4	4.8	0.4	−5.2	10.0	7	64