BMRB: 31173

NMR structure of TLP-1 in solution

Authors

Jia, R., McShan, A.C.

Assembly

Temporin-1Tl

Entity

1. Temporin-1Tl (polymer, Thiol state: not present), 13 monomers, 1654.993 Da Detail

FLQWFSKFLG RIL

Formula weight

1654.993 Da

Source organism

Rana temporaria

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 87, ¹³C: 38 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	PHE	H	H	8.268	0.000
2	1	1	PHE	HA	H	4.534	0.001
3	1	1	PHE	HB2	H	3.167	0.021	2
4	1	1	PHE	HB3	H	3.167	0.021	2
5	1	1	PHE	CA	C	57.260	0.000
6	1	1	PHE	CB	C	39.478	0.000
7	1	2	LEU	H	H	8.617	0.000
8	1	2	LEU	HA	H	4.301	0.001
9	1	2	LEU	HB2	H	1.414	0.001	2
10	1	2	LEU	HB3	H	1.414	0.001	2
11	1	2	LEU	HG	H	1.506	0.006
12	1	2	LEU	HD11	H	3.434	3.665	2
13	1	2	LEU	HD12	H	3.434	3.665	2
14	1	2	LEU	HD13	H	3.434	3.665	2
15	1	2	LEU	HD21	H	3.434	3.665	2
16	1	2	LEU	HD22	H	3.434	3.665	2
17	1	2	LEU	HD23	H	3.434	3.665	2
18	1	2	LEU	CA	C	54.742	0.000
19	1	2	LEU	CB	C	42.523	0.000
20	1	2	LEU	CG	C	26.831	0.000
21	1	2	LEU	CD1	C	24.267	0.439
22	1	3	GLN	H	H	8.491	0.002
23	1	3	GLN	HA	H	4.275	0.030
24	1	3	GLN	HB2	H	2.141	0.000	2
25	1	3	GLN	HB3	H	2.141	0.000	2
26	1	3	GLN	CA	C	55.559	0.000
27	1	3	GLN	CB	C	33.689	0.000
28	1	4	TRP	H	H	8.230	0.004
29	1	4	TRP	HA	H	4.208	0.001
30	1	4	TRP	HB2	H	3.165	0.016	2
31	1	4	TRP	HB3	H	3.165	0.016	2
32	1	4	TRP	CA	C	56.544	0.000
33	1	4	TRP	CB	C	29.750	0.000
34	1	5	PHE	H	H	7.882	0.002
35	1	5	PHE	HA	H	4.406	0.001
36	1	5	PHE	HB2	H	2.799	0.000	2
37	1	5	PHE	HB3	H	2.799	0.000	2
38	1	5	PHE	CA	C	57.384	0.000
39	1	5	PHE	CB	C	39.811	0.000
40	1	6	SER	H	H	8.027	0.000
41	1	6	SER	HA	H	4.225	0.002
42	1	6	SER	HB2	H	3.716	0.039	2
43	1	6	SER	HB3	H	3.716	0.039	2
44	1	6	SER	CA	C	54.949	0.000
45	1	6	SER	CB	C	63.495	0.003
46	1	7	LYS	H	H	7.953	0.001
47	1	7	LYS	HA	H	4.327	0.002
48	1	7	LYS	HB2	H	1.755	0.003	2
49	1	7	LYS	HB3	H	1.755	0.003	2
50	1	7	LYS	HG2	H	1.481	0.004	2
51	1	7	LYS	HG3	H	1.481	0.004	2
52	1	7	LYS	HD2	H	1.661	0.004	2
53	1	7	LYS	HD3	H	1.661	0.004	2
54	1	7	LYS	HE2	H	3.093	0.001	2
55	1	7	LYS	HE3	H	3.093	0.001	2
56	1	7	LYS	CA	C	55.537	0.000
57	1	7	LYS	CB	C	31.238	0.000
58	1	7	LYS	CG	C	26.852	0.000
59	1	7	LYS	CD	C	31.247	0.000
60	1	7	LYS	CE	C	43.217	0.000
61	1	8	PHE	H	H	8.200	0.000
62	1	8	PHE	HA	H	4.518	0.000
63	1	8	PHE	HB2	H	3.003	0.066	2
64	1	8	PHE	HB3	H	3.003	0.066	2
65	1	8	PHE	CA	C	57.923	0.000
66	1	8	PHE	CB	C	39.425	0.034
67	1	9	LEU	H	H	8.090	0.001
68	1	9	LEU	HA	H	4.173	0.053
69	1	9	LEU	HB2	H	1.522	0.026	2
70	1	9	LEU	HB3	H	1.522	0.026	2
71	1	9	LEU	HG	H	1.529	0.002
72	1	9	LEU	HD11	H	0.830	0.034	2
73	1	9	LEU	HD12	H	0.830	0.034	2
74	1	9	LEU	HD13	H	0.830	0.034	2
75	1	9	LEU	HD21	H	0.830	0.034	2
76	1	9	LEU	HD22	H	0.830	0.034	2
77	1	9	LEU	HD23	H	0.830	0.034	2
78	1	9	LEU	CA	C	56.786	0.000
79	1	9	LEU	CB	C	42.500	0.000
80	1	9	LEU	CG	C	26.979	0.000
81	1	9	LEU	CD1	C	23.990	0.917
82	1	10	GLY	H	H	7.850	0.000
83	1	10	GLY	HA2	H	3.780	0.000	2
84	1	10	GLY	HA3	H	3.780	0.000	2
85	1	10	GLY	CA	C	45.111	0.000
86	1	11	ARG	H	H	8.492	0.001
87	1	11	ARG	HA	H	4.225	0.001
88	1	11	ARG	HB2	H	1.799	0.021	2
89	1	11	ARG	HB3	H	1.799	0.021	2
90	1	11	ARG	HG2	H	1.570	0.003	2
91	1	11	ARG	HG3	H	1.570	0.003	2
92	1	11	ARG	CA	C	57.751	0.000
93	1	11	ARG	CB	C	29.798	0.005
94	1	11	ARG	CG	C	27.166	0.000
95	1	12	ILE	H	H	8.388	0.000
96	1	12	ILE	HA	H	4.123	0.001
97	1	12	ILE	HB	H	1.789	0.003
98	1	12	ILE	HG12	H	1.310	0.178	2
99	1	12	ILE	HG13	H	1.310	0.178	2
100	1	12	ILE	HG21	H	0.870	0.001
101	1	12	ILE	HG22	H	0.870	0.001
102	1	12	ILE	HG23	H	0.870	0.001
103	1	12	ILE	HD11	H	0.808	0.002
104	1	12	ILE	HD12	H	0.808	0.002
105	1	12	ILE	HD13	H	0.808	0.002
106	1	12	ILE	CA	C	60.822	0.000
107	1	12	ILE	CB	C	38.432	0.000
108	1	12	ILE	CG1	C	27.272	0.008
109	1	12	ILE	CG2	C	17.355	0.000
110	1	12	ILE	CD1	C	12.616	0.000
111	1	13	LEU	H	H	8.493	0.001
112	1	13	LEU	HA	H	4.279	0.000
113	1	13	LEU	HB2	H	1.532	0.004	2
114	1	13	LEU	HB3	H	1.532	0.004	2
115	1	13	LEU	HG	H	1.552	0.003
116	1	13	LEU	HD11	H	0.820	0.034	2
117	1	13	LEU	HD12	H	0.820	0.034	2
118	1	13	LEU	HD13	H	0.820	0.034	2
119	1	13	LEU	HD21	H	0.820	0.034	2
120	1	13	LEU	HD22	H	0.820	0.034	2
121	1	13	LEU	HD23	H	0.820	0.034	2
122	1	13	LEU	CA	C	54.436	0.000
123	1	13	LEU	CB	C	42.254	0.000
124	1	13	LEU	CG	C	28.973	0.000
125	1	13	LEU	CD1	C	24.191	0.928

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 : 3 : 6 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail