BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	1	PRO	HA	H	4.366	0.001
2	1	1	PRO	HB2	H	2.448	0.003
3	1	1	PRO	HB3	H	1.993	0.001
4	1	1	PRO	HG2	H	2.046	0.001
5	1	1	PRO	HG3	H	2.018	0.000
6	1	1	PRO	HD2	H	3.393	0.001
7	1	1	PRO	HD3	H	3.359	0.003
8	1	1	PRO	CA	C	62.226	0.000
9	1	2	MET	H	H	8.659	0.001
10	1	2	MET	HA	H	4.459	0.003
11	1	2	MET	HB2	H	2.049	0.002
12	1	2	MET	HB3	H	1.989	0.001
13	1	2	MET	HG2	H	2.569	0.005
14	1	2	MET	HG3	H	2.544	0.002
15	1	2	MET	HE1	H	2.028	0.020
16	1	2	MET	HE2	H	2.028	0.020
17	1	2	MET	HE3	H	2.028	0.020
18	1	2	MET	CA	C	55.783	0.000
19	1	2	MET	CB	C	33.132	0.008
20	1	2	MET	CG	C	31.823	0.021
21	1	2	MET	CE	C	16.598	0.000
22	1	2	MET	N	N	119.847	0.000
23	1	3	ALA	H	H	8.312	0.003
24	1	3	ALA	HA	H	4.293	0.004
25	1	3	ALA	HB1	H	1.376	0.002
26	1	3	ALA	HB2	H	1.376	0.002
27	1	3	ALA	HB3	H	1.376	0.002
28	1	3	ALA	CA	C	52.560	0.000
29	1	3	ALA	CB	C	18.948	0.000
30	1	3	ALA	N	N	125.669	0.000
31	1	4	ARG	H	H	8.183	0.002
32	1	4	ARG	HA	H	4.268	0.011
33	1	4	ARG	HB2	H	1.829	0.002
34	1	4	ARG	HB3	H	1.744	0.002
35	1	4	ARG	HG2	H	1.649	0.002
36	1	4	ARG	HG3	H	1.613	0.001
37	1	4	ARG	HD2	H	3.186	0.007
38	1	4	ARG	HD3	H	3.144	0.007
39	1	4	ARG	HE	H	7.168	0.001
40	1	4	ARG	CA	C	55.663	0.000
41	1	4	ARG	CB	C	30.661	0.039
42	1	4	ARG	CG	C	27.079	0.000
43	1	4	ARG	CD	C	43.181	0.000
44	1	4	ARG	N	N	119.297	0.000
45	1	5	ASN	H	H	8.164	0.003
46	1	5	ASN	HA	H	4.725	0.012
47	1	5	ASN	HB2	H	2.792	0.005
48	1	5	ASN	HB3	H	2.739	0.003
49	1	5	ASN	CA	C	52.994	0.000
50	1	5	ASN	CB	C	38.715	0.010
51	1	5	ASN	N	N	117.723	0.000
52	1	6	LYS	H	H	8.100	0.002
53	1	6	LYS	HA	H	4.382	0.004
54	1	6	LYS	HB2	H	1.835	0.003
55	1	6	LYS	HB3	H	1.790	0.001
56	1	6	LYS	HG2	H	1.514	0.002
57	1	6	LYS	HG3	H	1.378	0.001
58	1	6	LYS	HD2	H	1.697	0.002
59	1	6	LYS	HD3	H	1.672	0.001
60	1	6	LYS	HE2	H	2.971	0.001
61	1	6	LYS	HE3	H	2.950	0.001
62	1	6	LYS	CA	C	57.547	0.000
63	1	6	LYS	CB	C	31.486	0.010
64	1	6	LYS	CG	C	25.149	0.000
65	1	6	LYS	CD	C	29.044	0.010
66	1	6	LYS	CE	C	41.956	0.004
67	1	6	LYS	N	N	121.383	0.000
68	1	7	PRO	HA	H	4.311	0.002
69	1	7	PRO	HB2	H	2.303	0.001
70	1	7	PRO	HB3	H	1.857	0.002
71	1	7	PRO	HG2	H	2.067	0.002
72	1	7	PRO	HG3	H	1.970	0.002
73	1	7	PRO	HD2	H	3.734	0.001
74	1	7	PRO	HD3	H	3.654	0.002
75	1	7	PRO	CA	C	64.877	0.000
76	1	8	LYS	H	H	7.852	0.001
77	1	8	LYS	HA	H	4.042	0.001
78	1	8	LYS	HB2	H	1.871	0.002
79	1	8	LYS	HB3	H	1.824	0.001
80	1	8	LYS	HG2	H	1.406	0.000
81	1	8	LYS	HG3	H	1.541	0.000
82	1	8	LYS	HD2	H	1.672	0.002
83	1	8	LYS	HD3	H	1.698	0.000
84	1	8	LYS	CA	C	58.730	0.000
85	1	8	LYS	CB	C	32.133	0.003
86	1	8	LYS	CG	C	25.307	0.003
87	1	8	LYS	CD	C	29.221	0.003
88	1	8	LYS	N	N	119.951	0.000
89	1	9	ILE	H	H	7.619	0.001
90	1	9	ILE	HA	H	3.890	0.001
91	1	9	ILE	HB	H	1.962	0.001
92	1	9	ILE	HG12	H	1.173	0.001
93	1	9	ILE	HG21	H	0.902	0.002
94	1	9	ILE	HG22	H	0.902	0.002
95	1	9	ILE	HG23	H	0.902	0.002
96	1	9	ILE	HD11	H	0.828	0.002
97	1	9	ILE	HD12	H	0.828	0.002
98	1	9	ILE	HD13	H	0.828	0.002
99	1	9	ILE	CA	C	61.929	0.000
100	1	9	ILE	CB	C	38.232	0.000
101	1	9	ILE	CG1	C	28.127	0.000
102	1	9	ILE	CG2	C	16.910	0.000
103	1	9	ILE	CD1	C	12.381	0.000
104	1	9	ILE	N	N	116.461	0.000
105	1	10	LEU	H	H	7.833	0.001
106	1	10	LEU	HA	H	4.066	0.002
107	1	10	LEU	HB2	H	1.645	0.000
108	1	10	LEU	HB3	H	1.631	0.002
109	1	10	LEU	HG	H	1.605	0.001
110	1	10	LEU	HD11	H	0.883	0.003
111	1	10	LEU	HD12	H	0.883	0.003
112	1	10	LEU	HD13	H	0.883	0.003
113	1	10	LEU	HD21	H	0.840	0.001
114	1	10	LEU	HD22	H	0.840	0.001
115	1	10	LEU	HD23	H	0.840	0.001
116	1	10	LEU	CA	C	57.748	0.000
117	1	10	LEU	CB	C	41.800	0.007
118	1	10	LEU	CG	C	27.322	0.000
119	1	10	LEU	CD1	C	23.521	0.000
120	1	10	LEU	CD2	C	24.972	0.000
121	1	10	LEU	N	N	120.807	0.000
122	1	11	LYS	H	H	7.861	0.001
123	1	11	LYS	HA	H	3.891	0.002
124	1	11	LYS	HB2	H	1.872	0.002
125	1	11	LYS	HB3	H	1.826	0.001
126	1	11	LYS	HG2	H	1.538	0.008
127	1	11	LYS	HG3	H	1.403	0.002
128	1	11	LYS	HD2	H	1.688	0.001
129	1	11	LYS	HD3	H	1.671	0.001
130	1	11	LYS	HE2	H	2.984	0.000
131	1	11	LYS	HE3	H	2.964	0.001
132	1	11	LYS	CA	C	60.040	0.000
133	1	11	LYS	CB	C	32.303	0.000
134	1	11	LYS	CG	C	25.522	0.002
135	1	11	LYS	CD	C	29.415	0.007
136	1	11	LYS	CE	C	42.221	0.000
137	1	11	LYS	N	N	118.206	0.000
138	1	12	ARG	H	H	7.506	0.003
139	1	12	ARG	HA	H	4.068	0.001
140	1	12	ARG	HB2	H	1.959	0.004
141	1	12	ARG	HB3	H	1.770	0.005
142	1	12	ARG	HG2	H	1.636	0.001
143	1	12	ARG	HG3	H	1.671	0.001
144	1	12	ARG	HD2	H	3.126	0.000
145	1	12	ARG	HD3	H	3.151	0.001
146	1	12	ARG	HE	H	7.187	0.001
147	1	12	ARG	CA	C	58.769	0.000
148	1	12	ARG	CB	C	30.043	0.000
149	1	12	ARG	CG	C	27.261	0.006
150	1	12	ARG	CD	C	43.005	0.004
151	1	12	ARG	N	N	117.082	0.000
152	1	13	ILE	H	H	7.844	0.007
153	1	13	ILE	HA	H	3.734	0.002
154	1	13	ILE	HB	H	1.965	0.001
155	1	13	ILE	HG12	H	1.091	0.002
156	1	13	ILE	HG21	H	0.859	0.005
157	1	13	ILE	HG22	H	0.859	0.005
158	1	13	ILE	HG23	H	0.859	0.005
159	1	13	ILE	HD11	H	0.793	0.003
160	1	13	ILE	HD12	H	0.793	0.003
161	1	13	ILE	HD13	H	0.793	0.003
162	1	13	ILE	CA	C	64.768	0.000
163	1	13	ILE	CB	C	38.408	0.000
164	1	13	ILE	CG1	C	28.388	0.000
165	1	13	ILE	CG2	C	16.331	0.000
166	1	13	ILE	CD1	C	12.357	0.000
167	1	13	ILE	N	N	116.562	0.000
168	1	14	LEU	H	H	8.384	0.002
169	1	14	LEU	HA	H	4.075	0.001
170	1	14	LEU	HB2	H	1.859	0.002
171	1	14	LEU	HB3	H	1.825	0.002
172	1	14	LEU	HG	H	1.487	0.001
173	1	14	LEU	CA	C	57.765	0.000
174	1	14	LEU	CB	C	41.430	0.000
175	1	14	LEU	CG	C	24.910	0.000
176	1	14	LEU	N	N	119.051	0.000
177	1	15	ALA	H	H	7.723	0.004
178	1	15	ALA	HA	H	4.137	0.008
179	1	15	ALA	HB1	H	1.479	0.001
180	1	15	ALA	HB2	H	1.479	0.001
181	1	15	ALA	HB3	H	1.479	0.001
182	1	15	ALA	CA	C	54.444	0.000
183	1	15	ALA	CB	C	18.115	0.000
184	1	15	ALA	N	N	118.911	0.000
185	1	16	LYS	H	H	7.609	0.005
186	1	16	LYS	HA	H	4.139	0.005
187	1	16	LYS	HB2	H	1.987	0.000
188	1	16	LYS	HB3	H	1.928	0.003
189	1	16	LYS	HG2	H	1.441	0.000
190	1	16	LYS	HG3	H	1.524	0.000
191	1	16	LYS	HD2	H	1.681	0.000
192	1	16	LYS	HD3	H	1.651	0.000
193	1	16	LYS	HE2	H	2.965	0.001
194	1	16	LYS	HE3	H	2.935	0.000
195	1	16	LYS	CA	C	57.754	0.000
196	1	16	LYS	CB	C	32.340	0.005
197	1	16	LYS	CG	C	24.823	0.007
198	1	16	LYS	CD	C	28.755	0.002
199	1	16	LYS	CE	C	41.670	0.000
200	1	16	LYS	N	N	118.190	0.000
201	1	17	ILE	H	H	7.716	0.003
202	1	17	ILE	HA	H	3.854	0.011
203	1	17	ILE	HB	H	1.632	0.001
204	1	17	ILE	HG12	H	1.022	0.002
205	1	17	ILE	HG13	H	0.682	0.003
206	1	17	ILE	HG21	H	0.411	0.003
207	1	17	ILE	HG22	H	0.411	0.003
208	1	17	ILE	HG23	H	0.411	0.003
209	1	17	ILE	HD11	H	0.387	0.001
210	1	17	ILE	HD12	H	0.387	0.001
211	1	17	ILE	HD13	H	0.387	0.001
212	1	17	ILE	CA	C	63.390	0.000
213	1	17	ILE	CB	C	41.528	0.000
214	1	17	ILE	CG1	C	27.303	0.000
215	1	17	ILE	CG2	C	16.293	0.000
216	1	17	ILE	CD1	C	16.238	0.000
217	1	17	ILE	N	N	117.133	0.000
218	1	18	PHE	H	H	8.043	0.002
219	1	18	PHE	HA	H	4.593	0.005
220	1	18	PHE	HB2	H	3.210	0.001
221	1	18	PHE	HB3	H	2.913	0.005
222	1	18	PHE	CA	C	58.200	0.000
223	1	18	PHE	CB	C	38.972	0.019
224	1	18	PHE	N	N	118.762	0.000
225	1	19	LYS	H	H	7.653	0.003
226	1	19	LYS	HA	H	4.263	0.005
227	1	19	LYS	HB2	H	1.851	0.001
228	1	19	LYS	HB3	H	1.907	0.001
229	1	19	LYS	HG2	H	1.426	0.001
230	1	19	LYS	HG3	H	1.386	0.001
231	1	19	LYS	HD2	H	1.663	0.000
232	1	19	LYS	HD3	H	1.687	0.001
233	1	19	LYS	HE2	H	2.969	0.001
234	1	19	LYS	HE3	H	2.996	0.000
235	1	19	LYS	CA	C	56.372	0.000
236	1	19	LYS	CB	C	32.036	0.002
237	1	19	LYS	CG	C	24.614	0.000
238	1	19	LYS	CD	C	28.905	0.003
239	1	19	LYS	CE	C	41.909	0.001
240	1	19	LYS	N	N	121.377	0.000

Protein Blocks Logo

Calculated from 10 models in PDB: 6CT1, Strand ID: A Detail

Release date

2018-03-26

Citation

An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold
Cardoso, M.H., Chan, L.Y., Candido, E.S., Buccini, D.F., Rezende, S.B., Torres, M., Oshiro, K., Silva, I.C., Goncalves, S., Lu, T.K., Santos, N.C., de la Fuente-Nunez, C., Craik, D.J., Franco, O.L.
Chem. Sci. (2022), 13, 9410-9424, PubMed 36093022 , DOI 10.1039/d1sc06998e , Abstract

Related entities 1. PaDBS1R7, : 1 entities Detail

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Concentration
1	PaDBS1R7	natural abundance	1 mM
2	TFE	natural abundance	30 %
3	H2O	natural abundance	60 %
4	D2O	natural abundance	10 %
5	DSS	natural abundance	10 %

#	Name	Isotope labeling	Concentration
1	PaDBS1R7	natural abundance	1 mM
2	TFE	natural abundance	30 %
3	H2O	natural abundance	60 %
4	D2O	natural abundance	10 %
5	DSS	natural abundance	10 %

#	Name	Isotope labeling	Concentration
1	PaDBS1R7	natural abundance	1 mM
2	TFE	natural abundance	30 %
3	H2O	natural abundance	60 %
4	D2O	natural abundance	10 %
5	DSS	natural abundance	10 %

#	Name	Isotope labeling	Concentration
1	PaDBS1R7	natural abundance	1 mM
2	TFE	natural abundance	30 %
3	H2O	natural abundance	60 %
4	D2O	natural abundance	10 %
5	DSS	natural abundance	10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30441_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	OK

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr30441_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	240		100.0 (chain: 1, length: 19)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 19, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 154
  - ¹³C chemical shifts: 69
  - ¹⁵N chemical shifts: 17
- 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	145	132	91.0
¹³C chemical shifts	102	69	67.6
¹⁵N chemical shifts	20	17	85.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	36	100.0
¹³C chemical shifts	38	19	50.0
¹⁵N chemical shifts	17	17	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	109	96	88.1
¹³C chemical shifts	64	50	78.1
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	11	84.6
¹³C chemical shifts	13	11	84.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	0	0.0
¹³C chemical shifts	5	0	0.0

Keywords ANTIMICROBIAL PROTEIN, Antibiotics, Antimicrobial Peptide, Bacterial Resistance, Cationic Peptide

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BMRB: 30441

Related entities 1. PaDBS1R7, : 1 entities Detail

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail