BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLN	H	H	7.882	0.000	1
2	1	1	GLN	HA	H	4.460	0.002	1
3	1	1	GLN	HB2	H	2.040	0.001
4	1	1	GLN	HB3	H	2.040	0.001
5	1	1	GLN	HG2	H	2.578	0.001
6	1	1	GLN	HG3	H	2.457	0.002
7	1	2	CYS	H	H	8.121	0.001	1
8	1	2	CYS	HA	H	4.684	0.005	1
9	1	2	CYS	HB2	H	3.183	0.001
10	1	2	CYS	HB3	H	3.094	0.006
11	1	3	LYS	H	H	9.145	0.003	1
12	1	3	LYS	HA	H	4.684	0.005	1
13	1	3	LYS	HB2	H	1.898	0.004
14	1	3	LYS	HB3	H	1.740	0.004
15	1	3	LYS	HG2	H	1.357	0.004
16	1	3	LYS	HG3	H	1.357	0.004
17	1	3	LYS	HD2	H	1.613	0.002
18	1	3	LYS	HD3	H	1.613	0.002
19	1	4	PRO	HA	H	4.437	0.003	1
20	1	4	PRO	HB2	H	2.333	0.005
21	1	4	PRO	HB3	H	2.071	0.008
22	1	4	PRO	HG2	H	1.921	0.004
23	1	4	PRO	HG3	H	1.921	0.004
24	1	4	PRO	HD2	H	3.676	0.006
25	1	4	PRO	HD3	H	3.971	0.002
26	1	5	ASN	H	H	8.608	0.004	1
27	1	5	ASN	HA	H	4.151	0.003	1
28	1	5	ASN	HB2	H	2.745	0.005
29	1	5	ASN	HB3	H	2.745	0.005
30	1	5	ASN	HD21	H	7.462	0.004
31	1	5	ASN	HD22	H	6.559	0.001
32	1	6	GLY	H	H	9.242	0.002	1
33	1	6	GLY	HA2	H	4.523	0.002
34	1	6	GLY	HA3	H	3.560	0.002
35	1	7	ALA	H	H	7.728	0.001	1
36	1	7	ALA	HA	H	4.381	0.001	1
37	1	7	ALA	HB1	H	1.478	0.005	1
38	1	7	ALA	HB2	H	1.478	0.005	1
39	1	7	ALA	HB3	H	1.478	0.005	1
40	1	8	LYS	H	H	8.319	0.001	1
41	1	8	LYS	HA	H	4.679	0.004	1
42	1	8	LYS	HB2	H	1.892	0.000
43	1	8	LYS	HB3	H	1.797	0.005
44	1	8	LYS	HG2	H	1.623	0.000
45	1	8	LYS	HG3	H	1.623	0.000
46	1	8	LYS	HD2	H	1.703	0.000
47	1	8	LYS	HD3	H	1.703	0.000
48	1	9	CYS	H	H	8.088	0.004	1
49	1	9	CYS	HA	H	4.920	0.002	1
50	1	9	CYS	HB2	H	3.082	0.005
51	1	9	CYS	HB3	H	2.946	0.004
52	1	10	THR	H	H	8.379	0.005	1
53	1	10	THR	HA	H	4.558	0.008	1
54	1	10	THR	HG21	H	1.206	0.003	1
55	1	10	THR	HG22	H	1.206	0.003	1
56	1	10	THR	HG23	H	1.206	0.003	1
57	1	11	GLU	H	H	9.141	0.002	1
58	1	11	GLU	HA	H	4.060	0.003	1
59	1	11	GLU	HB2	H	2.089	0.001
60	1	11	GLU	HB3	H	2.089	0.001
61	1	11	GLU	HG2	H	2.471	0.001
62	1	11	GLU	HG3	H	2.471	0.001
63	1	12	ILE	H	H	7.562	0.001	1
64	1	12	ILE	HA	H	4.527	0.005	1
65	1	12	ILE	HB	H	2.089	0.002	1
66	1	12	ILE	HG12	H	1.212	0.001
67	1	12	ILE	HG13	H	1.212	0.001
68	1	12	ILE	HG21	H	1.073	0.004	1
69	1	12	ILE	HG22	H	1.073	0.004	1
70	1	12	ILE	HG23	H	1.073	0.004	1
71	1	12	ILE	HD11	H	0.859	0.002	1
72	1	12	ILE	HD12	H	0.859	0.002	1
73	1	12	ILE	HD13	H	0.859	0.002	1
74	1	13	SER	H	H	7.477	0.003	1
75	1	13	SER	HA	H	4.189	0.002	1
76	1	13	SER	HB2	H	3.943	0.004
77	1	13	SER	HB3	H	3.943	0.004
78	1	14	ILE	H	H	8.035	0.009	1
79	1	14	ILE	HA	H	4.184	0.004	1
80	1	14	ILE	HB	H	1.786	0.005	1
81	1	14	ILE	HG12	H	1.499	0.004
82	1	14	ILE	HG13	H	1.499	0.004
83	1	14	ILE	HG21	H	1.110	0.001	1
84	1	14	ILE	HG22	H	1.110	0.001	1
85	1	14	ILE	HG23	H	1.110	0.001	1
86	1	14	ILE	HD11	H	0.875	0.005	1
87	1	14	ILE	HD12	H	0.875	0.005	1
88	1	14	ILE	HD13	H	0.875	0.005	1
89	1	15	PRO	HA	H	4.896	0.003	1
90	1	15	PRO	HB2	H	2.492	0.004
91	1	15	PRO	HB3	H	1.934	0.000
92	1	15	PRO	HG2	H	1.804	0.004
93	1	15	PRO	HG3	H	1.804	0.004
94	1	15	PRO	HD2	H	3.639	0.000
95	1	15	PRO	HD3	H	3.454	0.000
96	1	16	PRO	HA	H	4.537	0.000	1
97	1	16	PRO	HB2	H	2.411	0.000
98	1	16	PRO	HB3	H	2.125	0.004
99	1	16	PRO	HG2	H	1.909	0.000
100	1	16	PRO	HG3	H	1.909	0.000
101	1	16	PRO	HD2	H	3.749	0.002
102	1	16	PRO	HD3	H	3.749	0.002
103	1	17	CYS	H	H	9.031	0.003	1
104	1	17	CYS	HA	H	4.834	0.004	1
105	1	17	CYS	HB2	H	3.653	0.004
106	1	17	CYS	HB3	H	2.429	0.005
107	1	18	CYS	H	H	10.346	0.001	1
108	1	18	CYS	HA	H	4.458	0.002	1
109	1	18	CYS	HB2	H	3.196	0.005
110	1	18	CYS	HB3	H	2.861	0.007
111	1	19	SER	H	H	9.388	0.001	1
112	1	19	SER	HA	H	4.248	0.003	1
113	1	19	SER	HB2	H	3.956	0.004
114	1	19	SER	HB3	H	3.956	0.004
115	1	20	ASN	H	H	8.140	0.001	1
116	1	20	ASN	HA	H	4.357	0.004	1
117	1	20	ASN	HB2	H	3.273	0.005
118	1	20	ASN	HB3	H	2.941	0.004
119	1	20	ASN	HD21	H	6.856	0.001
120	1	20	ASN	HD22	H	6.856	0.001
121	1	21	PHE	H	H	8.395	0.002	1
122	1	21	PHE	HA	H	4.861	0.004	1
123	1	21	PHE	HB2	H	3.304	0.004
124	1	21	PHE	HB3	H	2.755	0.003
125	1	21	PHE	HD1	H	7.104	0.002
126	1	21	PHE	HD2	H	7.275	0.004
127	1	22	CYS	H	H	8.236	0.006	1
128	1	22	CYS	HA	H	4.548	0.003	1
129	1	22	CYS	HB2	H	2.599	0.012
130	1	22	CYS	HB3	H	2.555	0.002
131	1	23	LEU	H	H	8.321	0.003	1
132	1	23	LEU	HA	H	3.679	0.007	1
133	1	23	LEU	HB2	H	1.895	0.002
134	1	23	LEU	HB3	H	1.111	0.000
135	1	23	LEU	HG	H	0.985	0.004	1
136	1	23	LEU	HD11	H	0.843	0.002
137	1	23	LEU	HD12	H	0.843	0.002
138	1	23	LEU	HD13	H	0.843	0.002
139	1	23	LEU	HD21	H	0.782	0.007
140	1	23	LEU	HD22	H	0.782	0.007
141	1	23	LEU	HD23	H	0.782	0.007
142	1	24	ARG	H	H	8.194	0.002	1
143	1	24	ARG	HA	H	4.537	0.002	1
144	1	24	ARG	HB2	H	1.721	0.003
145	1	24	ARG	HB3	H	1.370	0.006
146	1	24	ARG	HG2	H	1.227	0.006
147	1	24	ARG	HG3	H	1.227	0.006
148	1	24	ARG	HD2	H	3.080	0.010
149	1	24	ARG	HD3	H	2.839	0.004
150	1	24	ARG	HE	H	7.077	0.001	1
151	1	25	TYR	H	H	8.670	0.002	1
152	1	25	TYR	HA	H	4.633	0.004	1
153	1	25	TYR	HB2	H	3.170	0.003
154	1	25	TYR	HB3	H	2.670	0.005
155	1	25	TYR	HD1	H	7.175	0.003
156	1	25	TYR	HD2	H	6.840	0.003
157	1	26	ALA	H	H	8.548	0.001	1
158	1	26	ALA	HA	H	4.116	0.002	1
159	1	26	ALA	HB1	H	1.392	0.004	1
160	1	26	ALA	HB2	H	1.392	0.004	1
161	1	26	ALA	HB3	H	1.392	0.004	1
162	1	27	GLY	H	H	8.635	0.002	1
163	1	27	GLY	HA2	H	3.753	0.003
164	1	27	GLY	HA3	H	3.753	0.003
165	1	28	GLN	H	H	8.009	0.001	1
166	1	28	GLN	HA	H	4.543	0.001	1
167	1	28	GLN	HB2	H	2.371	0.006
168	1	28	GLN	HB3	H	2.268	0.006
169	1	28	GLN	HG2	H	2.506	0.004
170	1	28	GLN	HG3	H	2.506	0.004
171	1	28	GLN	HE21	H	6.865	0.000
172	1	28	GLN	HE22	H	6.865	0.000
173	1	29	LYS	H	H	8.703	0.001	1
174	1	29	LYS	HA	H	4.197	0.002	1
175	1	29	LYS	HB2	H	1.877	0.000
176	1	29	LYS	HB3	H	1.877	0.000
177	1	29	LYS	HG2	H	1.568	0.000
178	1	29	LYS	HG3	H	1.568	0.000
179	1	29	LYS	HE2	H	3.032	0.000
180	1	29	LYS	HE3	H	3.032	0.000
181	1	30	SER	H	H	7.795	0.002	1
182	1	30	SER	HA	H	4.825	0.003	1
183	1	30	SER	HB2	H	3.861	0.007
184	1	30	SER	HB3	H	3.861	0.007
185	1	31	GLY	H	H	8.793	0.002	1
186	1	31	GLY	HA2	H	4.504	0.003
187	1	31	GLY	HA3	H	3.796	0.004
188	1	32	THR	H	H	8.204	0.004	1
189	1	32	THR	HA	H	5.215	0.003	1
190	1	32	THR	HB	H	4.551	0.000	1
191	1	32	THR	HG21	H	1.113	0.009	1
192	1	32	THR	HG22	H	1.113	0.009	1
193	1	32	THR	HG23	H	1.113	0.009	1
194	1	33	CYS	H	H	9.194	0.004	1
195	1	33	CYS	HA	H	5.018	0.005	1
196	1	33	CYS	HB2	H	3.572	0.006
197	1	33	CYS	HB3	H	2.956	0.001
198	1	34	ALA	H	H	8.751	0.001	1
199	1	34	ALA	HA	H	4.648	0.008	1
200	1	34	ALA	HB1	H	1.418	0.003	1
201	1	34	ALA	HB2	H	1.418	0.003	1
202	1	34	ALA	HB3	H	1.418	0.003	1
203	1	35	ASN	H	H	8.435	0.004	1
204	1	35	ASN	HA	H	4.952	0.007	1
205	1	35	ASN	HB2	H	2.854	0.002
206	1	35	ASN	HB3	H	2.674	0.003
207	1	35	ASN	HD21	H	7.627	0.001
208	1	35	ASN	HD22	H	6.960	0.004
209	1	36	ARG	H	H	8.310	0.003	1
210	1	36	ARG	HA	H	3.630	0.004	1
211	1	36	ARG	HB2	H	1.482	0.002
212	1	36	ARG	HB3	H	1.332	0.000
213	1	36	ARG	HG2	H	1.111	0.000
214	1	36	ARG	HG3	H	1.111	0.000

Protein Blocks Logo

Calculated from 20 models in PDB: 5XBD, Strand ID: A Detail

Release date

2017-06-03

Citation

Bleogens: Cactus-Derived Anti-Candida Cysteine-Rich Peptides with Three Different Precursor Arrangements
Loo, S., Kam, A., Xiao, T., Tam, J.P.
Front. Plant Sci. (2017), 8, 2162-2162, PubMed 29312404 , DOI 10.3389/fpls.2017.02162 , Abstract

Related entities 1. pB1, : 1 : 9 entities Detail

Experiments performed 2 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	pB1	natural abundance		1.5 mM
2	TFA	natural abundance		0.03 %
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-100% 2H]	solvent	5 %

#	Name	Isotope labeling	Type	Concentration
1	pB1	natural abundance		1.5 mM
2	TFA	natural abundance		0.03 %
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-100% 2H]	solvent	5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_36066_5xbd.nef
Input source #2: Coordindates	5xbd.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	True (see coodinates for details)
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:18:CYS:SG	unknown	unknown	2.03
A:9:CYS:SG	A:22:CYS:SG	unknown	unknown	2.035
A:17:CYS:SG	A:33:CYS:SG	unknown	unknown	2.035

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:PCA:C	1:2:CYS:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	PCA	PYROGLUTAMIC ACID	Distance restraints, Coordinates

Sequence alignments

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

--------10--------20--------30------
XCKPNGAKCTEISIPPCCSNFCLRYAGQKSGTCANR
||||||||||||||||||||||||||||||||||||
XCKPNGAKCTEISIPPCCSNFCLRYAGQKSGTCANR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	36	0	0	100.0

Content subtype: combined_36066_5xbd.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	192		97.2 (chain: A, length: 36)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	710 (1)	noe	100.0 (chain: A, length: 36)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	10 (1)	hbond	16.7 (chain: A, length: 36)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	Warning	6 (6)	.	25.0 (chain: A, length: 36)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 97.2%
- Total number of assignments
  - ¹H chemical shifts: 192
- Completeness of assignments
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 100.0%
- Total number of restraints: 710
- Weight of restraints: 1.0 (710)
- Potential type of restraints: square-well-parabolic (710)
- Range of distance target values: 1.6, 5.8 (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
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 16.7%
  - Total number of restraints: 10
  - Weight of restraints: 1.0 (10)
  - Potential type of restraints: square-well-parabolic (10)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 36, Sequence coverage: 25.0%
- Total number of restraints: 6
- Total number of restraints per polymer type: 6
- Weight of restraints: 1.0 (6)
- Potential type of restraints: square-well-parabolic (6)
- Dihedral angle restraints per residue

Keywords Cystein-rich peptide CRP, Disulfide bond, Pereskia bleo, anti-microbial peptide

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Found 1 Document (0.512 seconds)

BMRB: 36066

Related entities 1. pB1, : 1 : 9 entities Detail

Experiments performed 2 experiments Detail

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Sample

NMR combined restraints 5 contents Detail