TABLE 1.

DFT-predicted NMR chemical shift displacements for Arg-70

The NMR chemical shifts of R70 were calculated using model 1 (Arg-70), model 2 (Arg-70···Glu-180), and model 3: (Arg-70···Glu-180···Chl610).

Atom	Arg-70···Glu-180 (model 2) (Δσ)a	Arg-70···Arg-180···Chl610 (model 3) (Δσ)b
	ppm	ppm
Hϵ	+6.0	+1.0
Hϵ	+3.5c	−1.1c
H11	−1.1	−1.5
H12	−0.9	−1.7
H21	+7.0	+3.7
H21	+3.0c	−0.6c
H22	−0.8	−2.1
Cζ	−1.2	−2.7
Cσ	−1.2	−2.4
Nζ	−3.3	+1.3
N1	+11.6	+9.5
N2	−8.1	−6.8

^a Chemical shift differences between model 2 and model 1.

^b Chemical shift differences between model 3 and model 1.

^c Non-optimized.