BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ALA	H	H	7.999	0.02	1
2	1	1	ALA	HA	H	4.029	0.02	1
3	1	1	ALA	HB1	H	0.800	0.02	1
4	1	1	ALA	HB2	H	0.800	0.02	1
5	1	1	ALA	HB3	H	0.800	0.02	1
6	1	2	CYS	H	H	8.572	0.02	1
7	1	2	CYS	HA	H	5.338	0.02	1
8	1	2	CYS	HB2	H	2.946	0.02
9	1	2	CYS	HB3	H	2.405	0.02
10	1	3	PHE	H	H	8.717	0.02	1
11	1	3	PHE	HA	H	4.826	0.02	1
12	1	3	PHE	HB2	H	3.035	0.02
13	1	3	PHE	HB3	H	2.919	0.02
14	1	3	PHE	HD1	H	7.047	0.02
15	1	3	PHE	HD2	H	7.047	0.02
16	1	3	PHE	HE1	H	7.189	0.02
17	1	3	PHE	HE2	H	7.189	0.02
18	1	3	PHE	HZ	H	7.467	0.02	1
19	1	4	LEU	H	H	8.352	0.02	1
20	1	4	LEU	HA	H	4.425	0.02	1
21	1	4	LEU	HB2	H	1.260	0.02
22	1	4	LEU	HB3	H	1.518	0.02
23	1	4	LEU	HG	H	1.402	0.02	1
24	1	4	LEU	HD11	H	0.419	0.02
25	1	4	LEU	HD12	H	0.419	0.02
26	1	4	LEU	HD13	H	0.419	0.02
27	1	4	LEU	HD21	H	0.609	0.02
28	1	4	LEU	HD22	H	0.609	0.02
29	1	4	LEU	HD23	H	0.609	0.02
30	1	5	THR	H	H	8.816	0.02	1
31	1	5	THR	HA	H	4.521	0.02	1
32	1	5	THR	HB	H	4.522	0.02	1
33	1	5	THR	HG21	H	1.218	0.02	1
34	1	5	THR	HG22	H	1.218	0.02	1
35	1	5	THR	HG23	H	1.218	0.02	1
36	1	6	ARG	H	H	8.899	0.02	1
37	1	6	ARG	HA	H	4.123	0.02	1
38	1	6	ARG	HB2	H	1.844	0.02
39	1	6	ARG	HB3	H	1.844	0.02
40	1	6	ARG	HG2	H	1.621	0.02
41	1	6	ARG	HG3	H	1.621	0.02
42	1	6	ARG	HD2	H	3.161	0.02
43	1	6	ARG	HD3	H	3.161	0.02
44	1	6	ARG	HE	H	7.168	0.02	1
45	1	7	LEU	H	H	7.457	0.02	1
46	1	7	LEU	HA	H	4.300	0.02	1
47	1	7	LEU	HB2	H	1.550	0.02
48	1	7	LEU	HB3	H	1.550	0.02
49	1	7	LEU	HG	H	1.634	0.02	1
50	1	7	LEU	HD11	H	0.784	0.02
51	1	7	LEU	HD12	H	0.784	0.02
52	1	7	LEU	HD13	H	0.784	0.02
53	1	7	LEU	HD21	H	0.840	0.02
54	1	7	LEU	HD22	H	0.840	0.02
55	1	7	LEU	HD23	H	0.840	0.02
56	1	8	GLY	H	H	7.935	0.02	1
57	1	8	GLY	HA2	H	3.498	0.02
58	1	8	GLY	HA3	H	4.108	0.02
59	1	9	THR	H	H	7.007	0.02	1
60	1	9	THR	HA	H	4.364	0.02	1
61	1	9	THR	HB	H	4.105	0.02	1
62	1	9	THR	HG21	H	1.004	0.02	1
63	1	9	THR	HG22	H	1.004	0.02	1
64	1	9	THR	HG23	H	1.004	0.02	1
65	1	10	TYR	H	H	8.694	0.02	1
66	1	10	TYR	HA	H	5.070	0.02	1
67	1	10	TYR	HB2	H	2.694	0.02
68	1	10	TYR	HB3	H	2.694	0.02
69	1	10	TYR	HD1	H	6.813	0.02
70	1	10	TYR	HD2	H	6.813	0.02
71	1	10	TYR	HE1	H	6.646	0.02
72	1	10	TYR	HE2	H	6.646	0.02
73	1	11	VAL	H	H	8.777	0.02	1
74	1	11	VAL	HA	H	4.201	0.02	1
75	1	11	VAL	HB	H	1.564	0.02	1
76	1	11	VAL	HG11	H	0.708	0.02
77	1	11	VAL	HG12	H	0.708	0.02
78	1	11	VAL	HG13	H	0.708	0.02
79	1	11	VAL	HG21	H	0.782	0.02
80	1	11	VAL	HG22	H	0.782	0.02
81	1	11	VAL	HG23	H	0.782	0.02
82	1	12	CYS	H	H	8.648	0.02	1
83	1	12	CYS	HA	H	5.123	0.02	1
84	1	12	CYS	HB2	H	2.853	0.02
85	1	12	CYS	HB3	H	2.981	0.02

Protein Blocks Logo

Calculated from 20 models in PDB: 6FGM, Strand ID: A Detail

Release date

2018-01-10

Citation

Host-defense peptides AC12, DK16 and RC11 with immunomodulatory activity isolated from Hypsiboas raniceps skin secretion
Popov, C.S.F.C., Magalhaes, B.S., Goodfellow, B.J., Bocca, A.L., Pereira, D.M., Andrade, P.B., Valentao, P., Pereira, P.J.B., Rodrigues, J.E., Veloso, P.H.H., Rezende, T.M.B.
Peptides (2019), 113, 11-21, PubMed 30610885 , DOI 10.1016/j.peptides.2018.12.007 , Abstract

Related entities 1. AC12, : 1 entities Detail

Experiments performed 2 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	Peptide AC12	natural abundance		1 mM

#	Name	Isotope labeling	Type	Concentration
1	Peptide AC12	natural abundance		1 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_27357_6fgm.nef
Input source #2: Coordindates	6fgm.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:2:CYS:SG	A:12:CYS:SG	unknown	unknown	1.93

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--
ACFLTRLGTYVC
||||||||||||
ACFLTRLGTYVC

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	12	0	0	100.0

Content subtype: combined_27357_6fgm.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	67		100.0 (chain: A, length: 12)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	126 (1)	noe	100.0 (chain: A, length: 12)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 67
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	66	98.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	24	96.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	42	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	9	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	9	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 12, Sequence coverage: 100.0%
- Total number of restraints: 124
- Weight of restraints: 1.0 (124)
- Potential type of restraints: upper-bound-parabolic (124)
- Range of distance target values: 2.4, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

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Found 1 Document (0.377 seconds)

BMRB: 27357

Related entities 1. AC12, : 1 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail