BMRB: 31175

NMR structure of TLP-3 in solution

Authors

Jia, R., McShan, A.C.

Assembly

Temporin-1Tl

Entity

1. Temporin-1Tl (polymer, Thiol state: not present), 13 monomers, 1659.885 Da Detail

SAFWQWFSKF LGR

Formula weight

1659.885 Da

Source organism

Rana temporaria

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 69, ¹³C: 31 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	SER	H	H	8.029	0.005
2	1	1	SER	HA	H	4.288	0.009
3	1	1	SER	HB2	H	3.781	0.107	2
4	1	1	SER	HB3	H	3.781	0.107	2
5	1	1	SER	CA	C	59.299	0.091
6	1	1	SER	CB	C	63.195	0.212
7	1	2	ALA	H	H	7.983	0.895
8	1	2	ALA	HA	H	4.153	0.042
9	1	2	ALA	HB1	H	1.276	0.036
10	1	2	ALA	HB2	H	1.276	0.036
11	1	2	ALA	HB3	H	1.276	0.036
12	1	2	ALA	CA	C	56.659	0.087
13	1	2	ALA	CB	C	18.886	0.136
14	1	3	PHE	H	H	7.986	0.002
15	1	3	PHE	HA	H	4.436	0.001
16	1	3	PHE	HB2	H	2.856	0.141	2
17	1	3	PHE	HB3	H	2.856	0.141	2
18	1	3	PHE	CA	C	58.010	0.000
19	1	3	PHE	CB	C	39.263	0.006
20	1	4	TRP	H	H	7.732	0.172
21	1	4	TRP	HA	H	4.361	0.006
22	1	4	TRP	HB2	H	3.151	0.040	2
23	1	4	TRP	HB3	H	3.151	0.040	2
24	1	4	TRP	CA	C	58.437	0.045
25	1	4	TRP	CB	C	29.148	0.021
26	1	5	GLN	H	H	7.447	1.437
27	1	5	GLN	HA	H	29.948	25.691
28	1	5	GLN	HB2	H	1.639	0.103	2
29	1	5	GLN	HB3	H	1.639	0.103	2
30	1	5	GLN	CB	C	32.224	0.159
31	1	6	TRP	H	H	7.736	0.174
32	1	6	TRP	HA	H	4.409	0.094
33	1	6	TRP	HB2	H	3.156	0.023	2
34	1	6	TRP	HB3	H	3.156	0.023	2
35	1	6	TRP	CA	C	58.139	0.151
36	1	6	TRP	CB	C	28.996	0.187
37	1	7	PHE	H	H	7.374	0.465
38	1	7	PHE	HA	H	3.968	0.142
39	1	7	PHE	HB2	H	2.764	0.095	2
40	1	7	PHE	HB3	H	2.764	0.095	2
41	1	7	PHE	CA	C	62.905	0.037
42	1	7	PHE	CB	C	39.511	0.061
43	1	8	SER	H	H	8.031	0.008
44	1	8	SER	HA	H	4.164	0.011
45	1	8	SER	HB2	H	3.678	0.102	2
46	1	8	SER	HB3	H	3.678	0.102	2
47	1	8	SER	CA	C	58.947	0.128
48	1	8	SER	CB	C	64.915	1.419
49	1	9	LYS	H	H	7.622	0.408
50	1	9	LYS	HA	H	4.051	0.067
51	1	9	LYS	HB2	H	1.924	0.082	2
52	1	9	LYS	HB3	H	1.924	0.082	2
53	1	9	LYS	HG2	H	1.488	0.017	2
54	1	9	LYS	HG3	H	1.488	0.017	2
55	1	9	LYS	HD2	H	1.133	0.004	2
56	1	9	LYS	HD3	H	1.133	0.004	2
57	1	9	LYS	HE2	H	3.057	0.025	2
58	1	9	LYS	HE3	H	3.057	0.025	2
59	1	9	LYS	CA	C	57.046	0.206
60	1	9	LYS	CB	C	33.612	0.024
61	1	9	LYS	CG	C	28.848	0.091
62	1	9	LYS	CD	C	24.508	0.047
63	1	9	LYS	CE	C	43.192	0.050
64	1	10	PHE	H	H	7.556	0.438
65	1	10	PHE	HA	H	5.032	1.639
66	1	10	PHE	HB2	H	2.929	0.150	2
67	1	10	PHE	HB3	H	2.929	0.150	2
68	1	10	PHE	CA	C	43.432	27.870
69	1	10	PHE	CB	C	38.845	0.311
70	1	11	LEU	H	H	7.822	0.793
71	1	11	LEU	HA	H	4.322	0.020
72	1	11	LEU	HB2	H	1.470	0.044	2
73	1	11	LEU	HB3	H	1.470	0.044	2
74	1	11	LEU	HG	H	1.492	0.019
75	1	11	LEU	HD11	H	0.752	0.070	2
76	1	11	LEU	HD12	H	0.752	0.070	2
77	1	11	LEU	HD13	H	0.752	0.070	2
78	1	11	LEU	HD21	H	0.752	0.070	2
79	1	11	LEU	HD22	H	0.752	0.070	2
80	1	11	LEU	HD23	H	0.752	0.070	2
81	1	11	LEU	CA	C	53.607	0.346
82	1	11	LEU	CB	C	42.144	0.100
83	1	11	LEU	CG	C	26.944	0.053
84	1	11	LEU	CD1	C	24.201	1.004
85	1	12	GLY	H	H	7.851	0.076
86	1	12	GLY	HA2	H	3.785	0.003	2
87	1	12	GLY	HA3	H	3.785	0.003	2
88	1	12	GLY	CA	C	45.169	0.020
89	1	13	ARG	H	H	7.727	0.172
90	1	13	ARG	HA	H	4.191	0.101
91	1	13	ARG	HB2	H	1.659	0.106	2
92	1	13	ARG	HB3	H	1.659	0.106	2
93	1	13	ARG	HG2	H	1.302	0.176	2
94	1	13	ARG	HG3	H	1.302	0.176	2
95	1	13	ARG	HD2	H	2.785	0.013	2
96	1	13	ARG	HD3	H	2.785	0.013	2
97	1	13	ARG	CA	C	55.128	0.017
98	1	13	ARG	CB	C	30.957	0.268
99	1	13	ARG	CG	C	0.000	0.000
100	1	13	ARG	CD	C	41.668	0.011

Release date

2024-05-28

Citation

Design and Development of Temporin L Analogues to Inhibit the Main Protease of SARS-CoV-2
Jia, R., McShan, A.C.

Related entities 1. Temporin-1Tl, : 1 : 1 : 5 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail