Synthetic Peptides as Structural Maquettes of Angiotensin-I Converting Enzyme Catalytic Sites

Table 2

¹H, ¹⁵N, and ¹³C chemical shifts (ppm) of the residues in the Zn²⁺-ACE_C(37) peptide at 298K (H₂O/TFE-d2 34%/66% v/v. pH = 4.9).

Residue		HN/N	H𝛼/C 𝜶	H𝛽/C 𝜷	Other
1	His		4.44		H𝛿2 7.34; H𝜀1 8.48
			55.45		C 𝜹 2 120.14 C 𝜺 1 141.76
2	His	7.92	4.83	3.41/3.37	H𝛿2 7.31;  H𝜀1 8.42
		N 117.71	55.86	28.53	C 𝜹 2 119.85  C 𝜺 1 136.29
3	Glu	8.44	4.47	2.15	𝛾CH3 2.64
		N 121.00	56.93	31.82	𝐂𝜸 31.95
4	Met		4.30	2.12/2.06	H𝛾 2.44;
			58.52	33.59	Cγ34.85
5	Gly	8.22	3.98
		N 109.22	45.83
6	His	8.22	4.69	3.39	H𝛿2 7.25;  H𝜀1 8.50
		N.119.42	57.33	28.64	C 𝜹 2 119.79  C 𝜺 1 138.23
7	Ile	8.06	4.04	2.07	H𝛾 1.71/1.31; 𝛾CH3 1.03 𝛿CH3 0.97
		N 122.46	64.13	38.09	C 𝜸 1 28.41 C 𝜸 2 16.81 C 𝜹 12.18
8	Gln	8.44	4.08	2.15/2.11	H𝛾 2.42;  𝛿NH2 6.54/7.13
		N 121.01	59.04	28.57	C 𝜸 33.52  N 𝜺 2 110.83
9	Tyr	7.90	4.27	3.12	H𝛿 6.95;  H𝜀 6.76
		N 120.96	61.02	38.21	C 𝜹 1 132.67  C 𝜺 1 117.74
10	Phe	8.07	4.37	3.33/3.26	H𝛿 7.31; H𝜀 7.37 H𝜁 7.34
		N 120.42	60.74	38.84	C 𝜹 131.03/129.50 C 𝜺 131.00/129.43 C 𝜻 131.36
11	Met	8.43	4.21	2.23/2.15	H𝛾 2.79/2.72
		N 118.65	57.43	33.58	C 𝜸 32.35
12	Gln	7.81	4.14	2.00/1.90	H𝛾 2.22/2.17;  𝛿NH2 6.40/6.70
		N 118.68	57.74	28.75	C 𝜸 33.50  N 𝜺 2 110.86
13	Tyr	7.92	4.38	3.13/2.82	H𝛿 7.00;  H𝜀 6.74
		N 120.02	59.46	39.33	C 𝜹 132.81  C 𝜺 117.84
14	Lys	7.85	4.05	1.78/1.81	H𝛾 1.39; 𝛿CH3 1.64; 𝜀CH3 3.05
		N 120.09	57.76	31.58	C 𝜸 23.68 C 𝜹 28.76 C 𝜺 42.19
15	Asp	7.90	4.83	2.93/2.77
		N 118.79	53.53	39.51
16	Leu	7.78	4.46	1.79	H𝛾 1.77;  𝛿CH3 0.943/0.97
		123.98	56.77	41.25	C 𝜸 26.83  C 𝜹 23.25/24.05
17	Pro		4.39	2.41/1.89	H𝛾 2.11/2.07;  H𝛿 3.66/3.87
			64.61	31.21	C 𝜸 26.79  C 𝜹 50.16
18	Val	7.60	3.68	2.17	𝛾CH3 1.07/0.98
		N 120.40	65.47	31.77	C 𝜸 20.23/21.25
19	Ala	7.94	4.08	1.46
		N 123.38	54.68	18.08
20	Leu	7.95	4.25	1.78	H𝛾 1.63;  𝛿CH3 0.92/0.89
		N 123.48	56.69	41.91	C 𝜸 27.43  C 𝜹 22.06/24.33
21	Arg	7.70	4.15	1.96	H𝛾 1.75/1.63; H𝛿 3.15; H𝜀 7.06
		N 120.14	57.82	30.09	C 𝜸 26.80 C 𝜹 42.96 N 𝜺 135.38
22	Glu	8.23	4.30	2.10/2.00	𝛾CH3 2.46/2.42
		N 119.39	57.01	28.25	C 𝜸 33.01
23	Gly	7.95	3.93
		N 108.22.	45.70
24	Ala	7.78	4.40	1.45
		N 123.97	52.25	18.47
25	Asn	7.90	5.03	3.03/2.81	𝛿NH2 6.61/7.50
		N 118.78	51.01	39.09	N 𝜹 2 113.04
26	Pro		4.45	2.35/2.01	H𝛾 2.07/2.02;  H𝛿 3.91/3.85
			64.33	31.50	C 𝜸 26.84  C 𝜹 50.43
27	Gly	8.34	3.94
		N 108.27	45.73
28	Phe	7.83	4.49	3.16	H𝛿 7.24; Hε 7.28; H𝜁 7.15
		N 122.54	59.19	39.20	C 𝜹 130.90/129.43 C 𝜺 130.94/129.55 C 𝜻 131.15
29	His	8.03	4.40	3.32/3.28	H𝛿2 7.33;  H𝜀1 8.51
		N 118.86	57.20	28.38	C 𝜹 2 119.94  C 𝜺 1 135.99
30	Glu	8.15	4.22	2.16/2.12	𝛾CH3 2.46
		N 121.32	57.33	27.91	𝐂𝜸 33.66
31	Ala	8.05	4.28	1.47
		N 124.86	53.62	18.02
32	Ile	7.75	4.05	1.89	H𝛾 1.41/1.18; 𝛾CH3 0.85; 𝛿CH3 0.80
		N 118.32	64.06	38.03	C 𝜸 1 27.29 C 𝜸 2 16.80 C 𝜹 12.02
33	Gly	7.94	3.90/3.86
		N 110.35	45.81
34	Asp	7.97	4.74	2.88
		N 120.63	54.30	39.45
35	Val	7.77	4.08	2.24	𝛾CH3 0.99
		N 120.04	63.48	32.45	C 𝜸 20.23/23.01
36	Leu	7.83	4.39	1.71	H𝛾 1.63;  𝛿CH3 0.92/0.88
		N 125.55	55.14	42.14	C 𝜸 28.74  C 𝜹 24.36/21.98
37	Ala	7.55	4.24	1.43
		N 128.05	52.89	19.23