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

Table 1

¹H, ¹⁵N, and ¹³C chemical shifts (ppm) of the residues in the Zn²⁺-ACE_N(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		4.45		H𝛿2 7.30; H𝜀1 8.44
			55.39		C 𝜹 120.02  C 𝜺 1 139.44
2	His	7.99	4.84	3.38/3.29	H𝜹2 7.32;  H𝜺1 8.45
		N 117.01	55.84	28.45	C 𝛿2 120.05  C 𝜀1 137.64
3	Glu	8.45	4.47	2.15/2.14	𝛾CH3 2.65/2.62
		N 121.15	56.81	31.91	C 𝜸 31.90
4	Met		4.35	2.13/2.09	H𝛾 2.49/2.44
			57.51	33.70	C 𝛾 34.78
5	Gly	8.22	3.98
		N 109.59	45.79
6	His	8.22	4.72	3.41/3.39	H𝛿2 7.26;  H𝜀1 8.50
		N. 119.31	57.08	28.57	C 𝜹 119.93  C 𝜺 1 136.27
7	Ile	8.11	4.05	2.07	H𝛾 1.70/1.32; 𝛾CH3 1.03 𝛿CH3 0.98
		N 122.73	64.30	38.04	C 𝜸 1 28.30 C 𝜸 2 16.79 C 𝜹 12.22
8	Gln	8.47	4.03	2.14/2.11	H𝛾 2.44;  𝛿NH2 6.55/7.14
		N 120.70	59.13	28.91	C 𝜸 33.65  N 𝜺 2 110.97
9	Tyr	7.84	4.26	3.12	H𝛿 6.96;  H𝜀 6.75;
		N 120.77	60.88	38.03	C 𝜹 1 133.66  C 𝜺 1 117.77
10	Tyr	7.87	4.29	3.26/3.22	H𝛿 7.19;  H𝜀 6.89;
		N 120.23.	60.82	38.11	C 𝜹 1 132.73  C 𝜺 1 117.87
11	Leu	8.34	4.04	1.99/1.91	H𝛾 1.53;  𝛿CH3 0.94
		N 119.99	57.26	41.69	C 𝜸 28.36  C 𝜹 21.77/24.48
12	Gln	7.81	4.11	2.01/1.91	H𝛾 2.24/2.16;  𝛿NH2 6.42/6.99
		N 118.28	57.58	28.81	C 𝜸 33.54  N 𝜺 2 110.97
13	Tyr	7.91	4.38	3.10/2.82	H𝛿 7.00;  H𝜀 6.76
		N 120.43	59.51	35.59	Cδ1 132.82  C 𝜺 1 117.83
14	Lys	7.90	4.06	1.82/1.79	H𝛾 1.39; 𝛿CH3 1.63; 𝜀CH3 3.03
		N 120.21	57.55	31.61	C 𝜸 23.71 C 𝜹 28.57 C 𝜺 42.06
15	Asp	7.93	4.80	2.92/2.76
		N 118.92	53.56	39.48
16	Leu	7.76	4.54	1.79	H𝛾1.58;  𝛿CH3 0.94/0.94
		123.89	54.95	41.64	C 𝜸 28.43  C 𝜹 23.05/24.36
17	Pro		4.45	2.39/1.95	H𝛾 2.02/1.97;  H𝛿 3.88/3.64
			63.27	31.32	C 𝜸 26.69  C 𝜹 50.27
18	Val	7.74	3.79	2.17	𝛾CH3 1.06/1.01
		N 120.40	65.07	31.81	C 𝜸 20.89/20.12
19	Ser	8.02	4.23	3.99/3.95
		N 116.85	60.48
20	Leu	7.82	4.36	1.77	H𝛾 1.68;  𝛿CH3 0.94/0.89
		N 122.93	56.20	41.96	C 𝜸 28.50  C 𝜹 22.29/24.73
21	Arg	7.77	4.20	1.93	H𝛾 1.76/1.65; H𝛿 3.20; H𝜀 7.05
		N 120.34	57.49	30.15	C 𝜸 26.99 C 𝜹 43.13 Nε135.56
22	Arg	8.05	4.28	1.89/1.85	H𝛾 1.75/1.64; H𝛿 3.17; H𝜀 7.15
		N 121.00	57.05	30.14	Cγ26.92 C 𝜹 43.07 N 𝜺 135.62
23	Gly	8.00	3.95
		N 109.07	45.43
24	Ala	7.81	4.39	1.43
		N 124.37	52.21	19.05
25	Asn	7.98	5.02	2.96/2.79	𝛿NH2 6.63/7.47
		N 119.26	51.13	39.17	N 𝜹 2 113.31
26	Pro		4.44	2.32/1.98	H𝛾 2.07/2.00;  H𝛿 3.92/3.83
			61.79	29.10	C 𝜸 26.76  C 𝜹 50.28
27	Gly	8.34	3.94
		N 108.58	43.10
28	Phe	7.83	4.50	3.15/3.13	H𝛿 7.25; H𝜀 7.29; H𝜁 7.18
		N 122.56	56.50	36.59	C 𝜹 130.90/129.60 C 𝜺 130.95/129.53 C 𝜻 131.21
29	His	8.05	4.44	3.32/3.25	H𝛿2 7.31;  H𝜀1 8.51
		N 119.37	54.41	25.86	C 𝜹 2 119.91  C 𝜺 1 139.03
30	Glu	8.15	4.23	2.15/2.10	𝛾CH3 2.45
		N 121.57	54.73	24.95	C 𝜸 33.54
31	Ala	8.07	4.31	1.46
		N 125.19	51.07	15.87
32	Ile	7.76	4.06	1.83	H𝛾 1.44/1.18; 𝛾CH3 0.88; 𝛿CH3 0.82
		N 118.79	61.44	35.60	C 𝜸 1 27.34 C 𝜸 2 16.84 C 𝜹 12.08
33	Gly	7.96	3.95/3.87
		N 110.69	43.26
34	Asp	7.97	4.74	2.89
		N 120.70	51.72	36.82
35	Val	7.78	4.08	2.23	𝛾CH3 1.00
		N 120.34	60.78	29.97	C 𝜸 20.31/24.50
36	Leu	7.82	4.40	1.72	H𝛾 1.38;  𝛿CH3 0.92/0.88
		N 122.65	52.58	39.65	C 𝜸 27.26  C 𝜹 24.16/22.01
37	Ala	7.56	4.25	1.43
		N 128.06	50.34	16.51