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Found 1 Document (0.353 seconds)

BMRB: 31174

9BVU

NMR structure of TLP-2 in solution

Authors

Jia, R., McShan, A.C.

Assembly

Temporin-1Tl

Entity

1. Temporin-1Tl (polymer, Thiol state: not present), 15 monomers, 1902.200 Da Detail

SAYWQWFSKF LGRIL

Formula weight

1902.2 Da

Source organism

Rana temporaria

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 93, ¹³C: 41 assignments Detail

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	TYR	H	H	7.986	0.002
15	1	3	TYR	HA	H	4.436	0.001
16	1	3	TYR	HB2	H	2.856	0.141	2
17	1	3	TYR	HB3	H	2.856	0.141	2
18	1	3	TYR	CA	C	58.010	0.000
19	1	3	TYR	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	HG2	H	2.013	0.033	2
31	1	5	GLN	HG3	H	2.013	0.033	2
32	1	5	GLN	CB	C	32.224	0.159
33	1	5	GLN	CG	C	0.000	0.000
34	1	6	TRP	H	H	7.736	0.174
35	1	6	TRP	HA	H	4.409	0.094
36	1	6	TRP	HB2	H	3.156	0.023	2
37	1	6	TRP	HB3	H	3.156	0.023	2
38	1	6	TRP	CA	C	58.139	0.151
39	1	6	TRP	CB	C	28.996	0.187
40	1	7	PHE	H	H	7.374	0.465
41	1	7	PHE	HA	H	3.968	0.142
42	1	7	PHE	HB2	H	2.764	0.095	2
43	1	7	PHE	HB3	H	2.764	0.095	2
44	1	7	PHE	CA	C	62.905	0.037
45	1	7	PHE	CB	C	39.511	0.061
46	1	8	SER	H	H	8.031	0.008
47	1	8	SER	HA	H	4.164	0.011
48	1	8	SER	HB2	H	3.678	0.102	2
49	1	8	SER	HB3	H	3.678	0.102	2
50	1	8	SER	CA	C	58.947	0.128
51	1	8	SER	CB	C	64.915	1.419
52	1	9	LYS	H	H	7.622	0.408
53	1	9	LYS	HA	H	4.051	0.067
54	1	9	LYS	HB2	H	1.924	0.082	2
55	1	9	LYS	HB3	H	1.924	0.082	2
56	1	9	LYS	HG2	H	1.488	0.017	2
57	1	9	LYS	HG3	H	1.488	0.017	2
58	1	9	LYS	HD2	H	1.133	0.004	2
59	1	9	LYS	HD3	H	1.133	0.004	2
60	1	9	LYS	HE2	H	3.057	0.025	2
61	1	9	LYS	HE3	H	3.057	0.025	2
62	1	9	LYS	CA	C	57.046	0.206
63	1	9	LYS	CB	C	33.612	0.024
64	1	9	LYS	CG	C	28.848	0.091
65	1	9	LYS	CD	C	24.508	0.047
66	1	9	LYS	CE	C	43.192	0.050
67	1	10	PHE	H	H	7.949	0.113
68	1	10	PHE	HA	H	5.292	1.820
69	1	10	PHE	HB2	H	2.862	0.073	2
70	1	10	PHE	HB3	H	2.862	0.073	2
71	1	10	PHE	CA	C	43.432	27.870
72	1	10	PHE	CB	C	38.845	0.311
73	1	11	LEU	H	H	7.822	0.793
74	1	11	LEU	HA	H	4.322	0.020
75	1	11	LEU	HB2	H	1.470	0.044	2
76	1	11	LEU	HB3	H	1.470	0.044	2
77	1	11	LEU	HG	H	1.492	0.019
78	1	11	LEU	HD11	H	0.752	0.070	2
79	1	11	LEU	HD12	H	0.752	0.070	2
80	1	11	LEU	HD13	H	0.752	0.070	2
81	1	11	LEU	HD21	H	0.752	0.070	2
82	1	11	LEU	HD22	H	0.752	0.070	2
83	1	11	LEU	HD23	H	0.752	0.070	2
84	1	11	LEU	CA	C	53.607	0.346
85	1	11	LEU	CB	C	42.144	0.100
86	1	11	LEU	CG	C	26.944	0.053
87	1	11	LEU	CD1	C	24.201	1.004
88	1	12	GLY	H	H	7.851	0.076
89	1	12	GLY	HA2	H	3.785	0.003	2
90	1	12	GLY	HA3	H	3.785	0.003	2
91	1	12	GLY	CA	C	45.169	0.020
92	1	13	ARG	H	H	7.727	0.172
93	1	13	ARG	HA	H	4.191	0.101
94	1	13	ARG	HB2	H	1.659	0.106	2
95	1	13	ARG	HB3	H	1.659	0.106	2
96	1	13	ARG	HG2	H	1.302	0.176	2
97	1	13	ARG	HG3	H	1.302	0.176	2
98	1	13	ARG	HD2	H	2.785	0.013	2
99	1	13	ARG	HD3	H	2.785	0.013	2
100	1	13	ARG	CA	C	55.128	0.017
101	1	13	ARG	CB	C	30.957	0.268
102	1	13	ARG	CG	C	0.000	0.000
103	1	13	ARG	CD	C	41.668	0.011
104	1	14	ILE	H	H	8.294	0.001
105	1	14	ILE	HA	H	4.123	0.000
106	1	14	ILE	HB	H	1.788	0.000
107	1	14	ILE	HG12	H	1.130	0.001	2
108	1	14	ILE	HG13	H	1.130	0.001	2
109	1	14	ILE	HG21	H	0.875	0.001
110	1	14	ILE	HG22	H	0.875	0.001
111	1	14	ILE	HG23	H	0.875	0.001
112	1	14	ILE	HD11	H	0.807	0.003
113	1	14	ILE	HD12	H	0.807	0.003
114	1	14	ILE	HD13	H	0.807	0.003
115	1	14	ILE	CA	C	60.793	0.000
116	1	14	ILE	CB	C	38.525	0.000
117	1	14	ILE	CG1	C	27.277	0.000
118	1	14	ILE	CG2	C	17.424	0.000
119	1	14	ILE	CD1	C	12.763	0.000
120	1	15	LEU	H	H	8.558	0.000
121	1	15	LEU	HA	H	4.311	0.002
122	1	15	LEU	HB2	H	1.579	0.002	2
123	1	15	LEU	HB3	H	1.579	0.002	2
124	1	15	LEU	HG	H	1.586	0.005
125	1	15	LEU	HD11	H	0.833	0.036	2
126	1	15	LEU	HD12	H	0.833	0.036	2
127	1	15	LEU	HD13	H	0.833	0.036	2
128	1	15	LEU	HD21	H	0.833	0.036	2
129	1	15	LEU	HD22	H	0.833	0.036	2
130	1	15	LEU	HD23	H	0.833	0.036	2
131	1	15	LEU	CA	C	52.725	0.000
132	1	15	LEU	CB	C	41.951	0.000
133	1	15	LEU	CG	C	27.100	0.000
134	1	15	LEU	CD1	C	24.200	0.949

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 : 7 entities Detail

Experiments performed 3 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	TLP-2	natural abundance		10 mg/mL

#	Name	Isotope labeling	Type	Concentration
1	TLP-2	natural abundance		10 mg/mL

#	Name	Isotope labeling	Type	Concentration
1	TLP-2	natural abundance		10 mg/mL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31174_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr31174_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	134		100.0 (chain: 1, length: 15)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 15, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 93
  - ¹³C chemical shifts: 41
- Completeness of assignments
  - Entity_assemble_ID: 1
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	108	79	73.1
¹³C chemical shifts	83	41	49.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	31	100.0
¹³C chemical shifts	30	14	46.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	48	62.3
¹³C chemical shifts	53	27	50.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	7	100.0
¹³C chemical shifts	7	5	71.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	0	0.0
¹³C chemical shifts	24	0	0.0

Keywords ANTIVIRAL PROTEIN

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Found 1 Document (0.353 seconds)

BMRB: 31174

Related entities 1. Temporin-1Tl, : 1 : 7 entities Detail

Experiments performed 3 experiments Detail

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Chemical shift validation 3 contents Detail