Table 3. Experimental and Computed ¹³C Chemical Shifts Derived from AH and A1–A15 Structure Models^a.

structure	C2b	Δ(A1–x)c	C5b	Δ(A1–x)c	C1b	Δ(A1–x)c	C4b	Δ(A1–x)c	C3b	Δ(A1–x)c
exptl	170.8		165.4		152.6		143.2		105.6
A1	169.4		169.0		151.0		144.6		106.0
A2	169.1	0.3	169.0	0.0	149.4	1.5	145.0	–0.3	106.0	0.0
A3	169.8	–0.4	168.1	0.9	150.6	0.3	144.2	0.5	106.8	–0.8
A4	169.2	–0.2	169.2	0.2	151.1	0.1	144.3	–0.4	105.6	–0.4
A5	168.1	1.3	168.9	0.1	149.6	1.4	143.9	0.8	107.3	–1.2
A6	168.8	0.6	169.3	–0.3	151.0	0.0	143.9	0.7	105.5	0.5
A7	169.0	0.4	169.3	–0.3	150.5	0.4	145.1	–0.5	105.8	0.2
A8	168.7	0.7	168.8	0.2	149.9	1.1	144.6	0.0	105.6	0.4
A9	168.0	1.4	168.4	0.7	149.8	1.1	145.1	–0.5	104.3	1.7
A10	167.8	1.6	168.4	0.7	150.3	0.6	145.3	–0.7	102.5	3.6
A11	168.2	1.2	168.4	0.6	150.7	0.2	145.0	–0.3	104.1	1.9
A12	168.3	1.1	168.9	0.2	150.1	0.8	143.9	0.7	105.1	0.9
A13	167.6	1.8	168.1	1.0	150.5	0.5	144.9	–0.3	103.1	2.9
A14	170.5	–1.1	165.4	3.6	150.2	0.7	142.9	1.7	105.1	0.9
A15	168.7	0.7	167.3	1.8	149.9	1.1	144.8	–0.1	105.4	0.6

^aLayer structures are highlighted in gray.

^bCarbon atoms according to Figure 1. Values correspond to δ_exptl (experimental chemical shifts) or δ_calc (calculated chemical shifts).

^cDifference between calculated chemical shifts using A1 as reference.