TABLE 2.

Comparison of experimental and calculated (HF/SVP) maximal complexation-induced chemical shifts, Δδ_max, for the guest protons in host-guest complexes of MTs with Lys or Arg derivatives

			Δδmaxa (ppm) at position
Host	Guest	Method	Γ	δ	ε
CLR01	Ac-Lys-OMe	Experimental			3.91
		Calculated	4.62	5.51	3.62
CLR01	KAA	Experimental	2.28	3.22	5.92
		Calculated	2.55	5.08	5.71
CLR02	Ac-Lys-OMe	Experimental		1.57, 1.45b	> 4
		Calculated	1.72	3.42, 3.21	3.46
CLR04	Ac-Lys-OMe	Experimental	2.64	4.41	3.75
		Calculated	1.10	3.19	4.39
CLR05	Ac-Lys-OMe	Experimental	0.40	0.54	0.94
	Ac-Lys-OMe in	Calculated	1.69	3.05	5.44
	Ac-Lys-OMe out	Calculated	0.41	0.72	0.03
CLR01	Ac-Arg-OMe	Experimental	2.54	3.75
		Calculated	2.46	5.46
CLR02	Ts-Arg-OMe	Experimental	4.09, 3.29b	3.90
		Calculated	2.51, 1.67b	4.30
CLR04	Ac-Arg-OMe	Experimental	2.51	3.86
		Calculated	0.63	3.86
CLR05	Ac-Arg-OMe	Experimental	0.62, 0.48b	0.96
	Ac-Arg-OMe in	Calculated	1.39, 1.04b	3.36
	Ac-Arg-OMe out	Calculated	0.38, 0.36b	0.26

^aΔδ_max = δ₀-δ_C; δ₀ and δ_C are the ¹H-NMR chemical shifts of the free and complexed guest molecule, respectively. ^bdiastereotopic H atoms.