. Author manuscript; available in PMC: 2017 Oct 13.

Published in final edited form as: Biopolymers. 2016 Jun;105(6):337–356. doi: 10.1002/bip.22821

Table 4.

The range of structuring CSDs at 280K within FtE and EtF aryl/aryl clusters in a variety of contexts. Throughout, values (in ppm) are extrapolated to 100%-folded. A few categories are represented by only a single observation. Single entries that represent distant extrapolations are in parentheses. All values in the table are negative (upfield) CSDs.

Turn-flanking series: (G/E)-X_1,3-Ar^E-turn-Ar^F-X_1,3-E
	W^EW	W^EY	W^EF	Y^EW	Y^EY	Y^EF	F^EW	F^EY	F^EF
Ar^E Hβ3	1.3–2.05	0.28–0.36	0.39	2.3–2.7	0.48–0.63	0.52	2.29	0.46	0.49
W^E Hε3	2.2–2.7	1.95–2.1	2.22
W^E Hζ3	0.64–0.82	0.57–0.63	0.62
Ar^E Hδ	0.35–0.63	0.44–0.52	0.54	1.5–1.74	1.0–1.56	1.23	1.58	1.34	1.38
Y^E/F^E Hε				0.5–0.59	~0.55	0.53	0.47	0.47	0.49

Classic β-cap series: alkanoyl-Ar^F-X_2,4-turn-X_2,4-Ar^E-TG
	WW^E	YW^E	FW^E	WY^E	YY^E	FY^E	WF^E	YF^E	FF^E
Ar^E Hβ3	1.3–1.6	0.49	0.25	2.12	(0.50)		2.14
W^E Hε3	1.9–2.25	1.69	1.69
W^E Hζ3	0.35–0.45	0.26	0.28
Ar^E Hδ	0.46–0.61	0.4	0.25	1.22	(0.54)		1.33
Y^E/F^E Hε				0.32	(0.23)		0.28

Coulombic-cap series: (R/K)-Ar^F-X_2,4-turn-X_2,4-Ar^E-(E/D)
	WW^E	YW^E	FW^E	WY^E	YY^E	FY^E	WF^E	YF^E	FF^E
Ar^E Hβ3	0.9–1.2	0.37	0.38	1.17	0.3–0.5	0.47	1.65	0.47	(0.86)
W^E Hε3	2.4–2.7	1.72	2.06
W^E Hζ3	0.57–0.84	0.44	0.5
Ar^E Hδ	0.3–0.4	0.23	0.26	0.99	~0.46	0.96	1.54	0.69	(1.32)
Y^E/F^E Hε				0.4	0.12–0.22	0.28	0.6	0.49	−0.7