BMRB: 31100

NMR structure of temporin L in solution

Authors

McShan, A.C., Jia, R., Halim, M.A.

Assembly

Temporin-1Tl peptide

Entity

1. Temporin-1Tl peptide (polymer), 13 monomers, 1640.966 Da Detail

FVQWFSKFLG RIL

Formula weight

1640.966 Da

Source organism

Rana temporaria

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 85, ¹³C: 37 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	8.297	0.001
2	1	1	PHE	HA	H	4.525	0.007
3	1	1	PHE	HB2	H	3.136	0.002
4	1	1	PHE	HB3	H	3.136	0.002
5	1	1	PHE	CA	C	57.194	0.000
6	1	1	PHE	CB	C	39.615	0.000
7	1	2	VAL	H	H	8.477	0.001
8	1	2	VAL	HA	H	3.973	0.004
9	1	2	VAL	HB	H	1.812	0.008
10	1	2	VAL	HG11	H	0.758	0.058
11	1	2	VAL	HG12	H	0.758	0.058
12	1	2	VAL	HG13	H	0.758	0.058
13	1	2	VAL	HG21	H	0.758	0.058
14	1	2	VAL	HG22	H	0.758	0.058
15	1	2	VAL	HG23	H	0.758	0.058
16	1	2	VAL	CA	C	61.917	0.000
17	1	2	VAL	CB	C	29.673	0.000
18	1	2	VAL	CG1	C	22.924	2.030
19	1	3	GLN	H	H	8.506	0.001
20	1	3	GLN	HA	H	4.293	0.001
21	1	3	GLN	HB2	H	2.136	0.003
22	1	3	GLN	HB3	H	2.136	0.003
23	1	3	GLN	CA	C	55.536	0.000
24	1	3	GLN	CB	C	33.653	0.000
25	1	4	TRP	H	H	8.262	0.002
26	1	4	TRP	HA	H	4.248	0.002
27	1	4	TRP	HB2	H	3.131	0.003
28	1	4	TRP	HB3	H	3.131	0.003
29	1	4	TRP	CA	C	56.527	0.000
30	1	4	TRP	CB	C	29.786	0.000
31	1	5	PHE	H	H	7.927	0.002
32	1	5	PHE	HA	H	4.415	0.006
33	1	5	PHE	HB2	H	2.802	0.009
34	1	5	PHE	HB3	H	2.802	0.009
35	1	5	PHE	CA	C	57.341	0.000
36	1	5	PHE	CB	C	39.846	0.000
37	1	6	SER	H	H	8.050	0.000
38	1	6	SER	HA	H	4.220	0.003
39	1	6	SER	HB2	H	3.711	0.042
40	1	6	SER	HB3	H	3.711	0.042
41	1	6	SER	CA	C	55.137	0.000
42	1	6	SER	CB	C	63.503	0.006
43	1	7	LYS	H	H	7.972	0.002
44	1	7	LYS	HA	H	4.328	0.004
45	1	7	LYS	HB2	H	1.748	0.001
46	1	7	LYS	HB3	H	1.748	0.001
47	1	7	LYS	HG2	H	1.481	0.004
48	1	7	LYS	HG3	H	1.481	0.004
49	1	7	LYS	HD2	H	1.659	0.000
50	1	7	LYS	HD3	H	1.659	0.000
51	1	7	LYS	HE2	H	3.082	0.003
52	1	7	LYS	HE3	H	3.082	0.003
53	1	7	LYS	CA	C	55.572	0.000
54	1	7	LYS	CB	C	31.199	0.000
55	1	7	LYS	CG	C	26.852	0.000
56	1	7	LYS	CD	C	31.240	0.000
57	1	7	LYS	CE	C	43.217	0.000
58	1	8	PHE	H	H	8.212	0.000
59	1	8	PHE	HA	H	4.522	0.005
60	1	8	PHE	HB2	H	2.994	0.059
61	1	8	PHE	HB3	H	2.994	0.059
62	1	8	PHE	CA	C	57.669	0.000
63	1	8	PHE	CB	C	39.397	0.022
64	1	9	LEU	H	H	8.101	0.001
65	1	9	LEU	HA	H	4.172	0.061
66	1	9	LEU	HB2	H	1.504	0.021
67	1	9	LEU	HB3	H	1.504	0.021
68	1	9	LEU	HG	H	1.529	0.003
69	1	9	LEU	HD11	H	0.822	0.028
70	1	9	LEU	HD12	H	0.822	0.028
71	1	9	LEU	HD13	H	0.822	0.028
72	1	9	LEU	HD21	H	0.822	0.028
73	1	9	LEU	HD22	H	0.822	0.028
74	1	9	LEU	HD23	H	0.822	0.028
75	1	9	LEU	CA	C	56.755	0.000
76	1	9	LEU	CB	C	42.497	0.047
77	1	9	LEU	CG	C	26.979	0.000
78	1	9	LEU	CD1	C	20.668	0.275
79	1	10	GLY	H	H	7.837	0.000
80	1	10	GLY	HA2	H	3.773	0.004
81	1	10	GLY	HA3	H	3.773	0.004
82	1	10	GLY	CA	C	45.085	0.000
83	1	11	ARG	H	H	8.508	0.001
84	1	11	ARG	HA	H	4.220	0.004
85	1	11	ARG	HB2	H	1.813	0.005
86	1	11	ARG	HB3	H	1.813	0.005
87	1	11	ARG	HG2	H	1.557	0.001
88	1	11	ARG	HG3	H	1.557	0.001
89	1	11	ARG	CA	C	57.773	0.000
90	1	11	ARG	CB	C	33.054	0.000
91	1	11	ARG	CG	C	27.128	0.000
92	1	12	ILE	H	H	8.389	0.000
93	1	12	ILE	HA	H	4.115	0.005
94	1	12	ILE	HB	H	1.784	0.003
95	1	12	ILE	HG12	H	1.307	0.180
96	1	12	ILE	HG13	H	1.307	0.180
97	1	12	ILE	HG21	H	0.869	0.001
98	1	12	ILE	HG22	H	0.869	0.001
99	1	12	ILE	HG23	H	0.869	0.001
100	1	12	ILE	HD11	H	0.804	0.007
101	1	12	ILE	HD12	H	0.804	0.007
102	1	12	ILE	HD13	H	0.804	0.007
103	1	12	ILE	CA	C	60.805	0.000
104	1	12	ILE	CB	C	38.417	0.000
105	1	12	ILE	CG1	C	27.261	0.003
106	1	12	ILE	CG2	C	17.328	0.000
107	1	12	ILE	CD1	C	12.601	0.000
108	1	13	LEU	H	H	8.524	0.002
109	1	13	LEU	HA	H	4.290	0.007
110	1	13	LEU	HB2	H	1.525	0.032
111	1	13	LEU	HB3	H	1.525	0.032
112	1	13	LEU	HG	H	1.549	0.006
113	1	13	LEU	HD11	H	0.822	0.038
114	1	13	LEU	HD12	H	0.822	0.038
115	1	13	LEU	HD13	H	0.822	0.038
116	1	13	LEU	HD21	H	0.822	0.038
117	1	13	LEU	HD22	H	0.822	0.038
118	1	13	LEU	HD23	H	0.822	0.038
119	1	13	LEU	CA	C	54.239	0.000
120	1	13	LEU	CB	C	42.129	0.000
121	1	13	LEU	CG	C	29.062	0.000
122	1	13	LEU	CD1	C	24.191	0.928

Release date

2023-09-14

Citation

Antiviral Peptides Inhibiting the Main Protease of SARS-CoV-2 Investigated by Computational Screening and In-Vitro Protease Assay
McShan, A.C., Halim, M.A., Jia, R.

Related entities 1. Temporin-1Tl peptide, : 1 : 2 : 3 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail