The Conformation and Assignment of the Proton NMR Spectrum in Water of DX600, a Bioactive Peptide with a Random Coil Conformation

Table 3

¹H Assignments in ppm of 0.65–1.3 mM DX600 in water at 25°C.

Res.	NH	αH	βH	γH	δH	other	^3𝐽NH,𝛼H (Hz)	^3𝐽𝛼H,𝛽H (Hz)
Ac						methyl, 2.02
Gly^1	8.07	3.76					5
Asp^2	8.11	4.55	2.67, 2.57				8	ca. 9
Tyr^3	8.12	5.58	3.33, 2.87			2,6H, 7.11	8	12
						3,5H, 6.77
Ser^4	9.10	5.23	4.02, 3.88				8	7
His^5	8.39	4.90	3.51, 3.10			2H, 8.61; 4H, 7.34	ca. 7	ca. 11
Cys^6	8.40	4.88	3.10, 2.80				ca. 7	ca. 9
Ser^7	8.09	4.21	3.75				6
Pro^8		4.28	1.72, 1.61	2.02	3.98, 3.87
Leu^9	7.65	4.52	1.08	1.18	0.75, 0.57		8
Arg^10	8.27	4.40	2.10	1.62	3.20	εNH, 7.20	<5
Tyr^11	8.47	4.93	2.90, 2.73			2,6H, 6.93	9
						3,5H, 6.77
Tyr^12	8.19	4.60	2.76, 2.50			2,6H, 6.75	7
						3,5H, 6.64
Pro^13		4.37	1.63	1.98	3.81
Trp^14	9.02	4.05	3.71, 3.00			2H, 7.12; 4H, 7.40
						5H, 6.90; 6H, 7.31
						7H, 7.65; N1H, 10.63
Trp^15	7.38	5.22	3.15, 2.88			2H, 7.18; 4H, 7.17	<4	11
						5H, 6.88; 6H, 7.09
						7H, 7.31; N1H, 9.90
Lys^16	9.38	4.73	2.97	1.68	1.72, 1.32	εH, 3.02	7
				1.45		NH3^+, 7.58
Cys^17	9.32	5.38	2.99, 2.80				9	10
Thr^18	8.42	4.41	4.13	1.18			9	<2
Tyr^19	6.50	4.10	3.00, 2.71			2,6H, 7.14	7	ca. 11
						3,5H, 6.98
Pro^20		4.90	2.28, 2.90		3.70, 3.62
Asp^21	7.92	2.38	2.68
Pro^22		2.92	2.24, 1.08	1.90	3.22, 3.18
				1.50
Glu^23	8.39	4.42	2.18, 2.03	2.51			ca. 8
Gly^24	8.31	4.02					6
Gly^25	8.40	4.00					6
Gly^26	8.37	3.95
NH2						term NH, 7.53, 7.11