Table 1.

The experimentally observed and calculated dipolar couplings for the MBBA sample, see Figure 6A for the resonance labeling scheme. Dipolar couplings labeled by an asterisk are not between directly bonded ¹³C-¹H pairs, but rather between ¹³C-¹H nuclear pairs on opposite sides of the phenyl ring (as C6 and H2 would be in Figure 2).

Peak	Experimental Dipolar Coupling (kHz)	Calculated Dipolar Coupling (kHz)
C1H2	0.78	0.72
C1H3	N/A	N/A
C2H2	1.66	1.66
C2H3	1.17	1.17
(C2H2)*	N/A	N/A
C3H2	1.17	1.17
C3H3	1.80	1.80
C4H2	0.1	0.15
C4H3	0.83	0.70
(C3H3)*	0.15	0.18
C1'H2'	0.78	0.81
C1'H3'	0.15	0.17
C2'H2'	1.27	1.27
C2'H3'	1.27	1.23
(C2'H2')*	0.24	0.20
C3'H2'	1.22	1.22
C3'H3'	1.22	1.28
(C3'H3')*	N/A	N/A
C4'H2'	N/A	N/A
C4'H3'	0.88	0.81