BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	LYS	HA	H	4.212	0.001	1
2	1	1	LYS	HB2	H	1.971	0.0	2
3	1	1	LYS	HB3	H	2.317	0.001	2
4	1	1	LYS	HG2	H	1.614	0.0	2
5	1	1	LYS	HG3	H	1.614	0.0	2
6	1	1	LYS	HD2	H	1.835	0.001	2
7	1	1	LYS	HD3	H	1.835	0.001	2
8	1	1	LYS	HE2	H	3.087	0.001	1
9	1	1	LYS	HE3	H	3.087	0.001	1
10	1	1	LYS	HZ1	H	7.451	0.002	1
11	1	1	LYS	HZ2	H	7.451	0.002	1
12	1	1	LYS	HZ3	H	7.451	0.002	1
13	1	1	LYS	CA	C	56.124		1
14	1	1	LYS	CB	C	32.411	0.0	1
15	1	1	LYS	CG	C	24.767		1
16	1	1	LYS	CD	C	28.804		1
17	1	1	LYS	CE	C	42.027		1
18	1	2	ILE	H	H	8.631	0.0	1
19	1	2	ILE	HA	H	4.030	0.0	1
20	1	2	ILE	HB	H	2.037	0.0	1
21	1	2	ILE	HG12	H	1.300	0.0	2
22	1	2	ILE	HG13	H	1.577	0.001	2
23	1	2	ILE	HG21	H	0.964	0.0	1
24	1	2	ILE	HG22	H	0.964	0.0	1
25	1	2	ILE	HG23	H	0.964	0.0	1
26	1	2	ILE	HD11	H	0.955		1
27	1	2	ILE	HD12	H	0.955		1
28	1	2	ILE	HD13	H	0.955		1
29	1	2	ILE	CA	C	63.748		1
30	1	2	ILE	CB	C	38.534		1
31	1	2	ILE	CG1	C	28.577		1
32	1	2	ILE	CG2	C	17.800		1
33	1	2	ILE	CD1	C	13.869		1
34	1	3	LEU	H	H	8.220	0.0	1
35	1	3	LEU	HA	H	4.062	0.0	1
36	1	3	LEU	HB2	H	1.964	0.001	1
37	1	3	LEU	HB3	H	1.964	0.001	1
38	1	3	LEU	HD11	H	0.872	0.0	2
39	1	3	LEU	HD12	H	0.872	0.0	2
40	1	3	LEU	HD13	H	0.872	0.0	2
41	1	3	LEU	HD21	H	0.890	0.0	2
42	1	3	LEU	HD22	H	0.890	0.0	2
43	1	3	LEU	HD23	H	0.890	0.0	2
44	1	3	LEU	CA	C	57.638		1
45	1	3	LEU	CB	C	40.619		1
46	1	3	LEU	CD1	C	23.172		2
47	1	3	LEU	CD2	C	23.431		2
48	1	4	LYS	H	H	7.556	0.001	1
49	1	4	LYS	HA	H	3.984	0.0	1
50	1	4	LYS	HB2	H	1.882	0.0	2
51	1	4	LYS	HB3	H	1.882	0.0	2
52	1	4	LYS	HG2	H	1.458	0.0	2
53	1	4	LYS	HG3	H	1.458	0.0	2
54	1	4	LYS	HD2	H	1.701	0.0	2
55	1	4	LYS	HD3	H	1.701	0.0	2
56	1	4	LYS	HE2	H	2.996	0.0	1
57	1	4	LYS	HE3	H	2.996	0.0	1
58	1	4	LYS	HZ1	H	7.439	0.0	1
59	1	4	LYS	HZ2	H	7.439	0.0	1
60	1	4	LYS	HZ3	H	7.439	0.0	1
61	1	4	LYS	CA	C	59.383		1
62	1	4	LYS	CB	C	32.142		1
63	1	4	LYS	CG	C	25.504		1
64	1	4	LYS	CD	C	29.072		1
65	1	4	LYS	CE	C	42.110		1
66	1	5	ARG	H	H	7.730	0.0	1
67	1	5	ARG	HA	H	4.103	0.002	1
68	1	5	ARG	HB2	H	1.973	0.0	2
69	1	5	ARG	HB3	H	1.973	0.0	2
70	1	5	ARG	HG2	H	1.618	0.0	2
71	1	5	ARG	HG3	H	1.618	0.0	2
72	1	5	ARG	HD2	H	3.191	0.0	2
73	1	5	ARG	HD3	H	3.191	0.0	2
74	1	5	ARG	HE	H	7.075	0.0	1
75	1	5	ARG	CA	C	58.976		1
76	1	5	ARG	CB	C	30.231		1
77	1	5	ARG	CG	C	27.405		1
78	1	5	ARG	CD	C	43.759		1
79	1	6	LEU	H	H	8.198	0.0	1
80	1	6	LEU	HA	H	4.047	0.0	1
81	1	6	LEU	HB2	H	1.698	0.0	2
82	1	6	LEU	HB3	H	1.770	0.001	2
83	1	6	LEU	HG	H	1.819	0.0	1
84	1	6	LEU	HD11	H	0.868	0.0	2
85	1	6	LEU	HD12	H	0.868	0.0	2
86	1	6	LEU	HD13	H	0.868	0.0	2
87	1	6	LEU	HD21	H	0.911	0.0	2
88	1	6	LEU	HD22	H	0.911	0.0	2
89	1	6	LEU	HD23	H	0.911	0.0	2
90	1	6	LEU	CA	C	58.410		1
91	1	6	LEU	CB	C	41.898	0.0	1
92	1	6	LEU	CG	C	26.939		1
93	1	6	LEU	CD1	C	24.426		2
94	1	6	LEU	CD2	C	24.533		2
95	1	7	ALA	H	H	8.493	0.0	1
96	1	7	ALA	HA	H	3.894	0.0	1
97	1	7	ALA	HB1	H	1.511	0.0	1
98	1	7	ALA	HB2	H	1.511	0.0	1
99	1	7	ALA	HB3	H	1.511	0.0	1
100	1	7	ALA	CA	C	55.539		1
101	1	7	ALA	CB	C	18.276		1
102	1	8	ALA	H	H	7.738	0.0	1
103	1	8	ALA	HA	H	4.038	0.0	1
104	1	8	ALA	HB1	H	1.503	0.0	1
105	1	8	ALA	HB2	H	1.503	0.0	1
106	1	8	ALA	HB3	H	1.503	0.0	1
107	1	8	ALA	CA	C	54.709		1
108	1	8	ALA	CB	C	18.257		1
109	1	9	LYS	H	H	7.548	0.001	1
110	1	9	LYS	HA	H	4.140	0.0	1
111	1	9	LYS	HB2	H	2.065	0.0	2
112	1	9	LYS	HB3	H	2.065	0.0	2
113	1	9	LYS	HG2	H	1.537	0.0	2
114	1	9	LYS	HG3	H	1.537	0.0	2
115	1	9	LYS	HE2	H	2.967	0.001	2
116	1	9	LYS	HE3	H	2.967	0.001	2
117	1	9	LYS	HZ1	H	7.488	0.0	1
118	1	9	LYS	HZ2	H	7.488	0.0	1
119	1	9	LYS	HZ3	H	7.488	0.0	1
120	1	9	LYS	CA	C	58.181		1
121	1	9	LYS	CB	C	32.246		1
122	1	9	LYS	CG	C	24.733		1
123	1	9	LYS	CE	C	42.137		1
124	1	10	ILE	H	H	8.125	0.0	1
125	1	10	ILE	HA	H	3.692	0.0	1
126	1	10	ILE	HB	H	1.947	0.0	1
127	1	10	ILE	HG12	H	1.140	0.0	2
128	1	10	ILE	HG13	H	1.140	0.0	2
129	1	10	ILE	HG21	H	0.902	0.0	1
130	1	10	ILE	HG22	H	0.902	0.0	1
131	1	10	ILE	HG23	H	0.902	0.0	1
132	1	10	ILE	HD11	H	0.804	0.0	1
133	1	10	ILE	HD12	H	0.804	0.0	1
134	1	10	ILE	HD13	H	0.804	0.0	1
135	1	10	ILE	CA	C	64.414		1
136	1	10	ILE	CB	C	37.538		1
137	1	10	ILE	CG2	C	17.771		1
138	1	10	ILE	CD1	C	13.035		1
139	1	11	LYS	H	H	8.156	0.0	1
140	1	11	LYS	HA	H	3.896	0.001	1
141	1	11	LYS	HB2	H	1.846	0.0	2
142	1	11	LYS	HB3	H	1.926	0.0	2
143	1	11	LYS	HG2	H	1.440	0.001	2
144	1	11	LYS	HG3	H	1.440	0.001	2
145	1	11	LYS	HD2	H	1.697	0.0	1
146	1	11	LYS	HD3	H	1.697	0.0	1
147	1	11	LYS	HE2	H	2.952	0.0	2
148	1	11	LYS	HE3	H	2.952	0.0	2
149	1	11	LYS	HZ1	H	7.439	0.0	1
150	1	11	LYS	HZ2	H	7.439	0.0	1
151	1	11	LYS	HZ3	H	7.439	0.0	1
152	1	11	LYS	CA	C	59.190		1
153	1	11	LYS	CB	C	32.244	0.0	1
154	1	11	LYS	CG	C	25.535		1
155	1	11	LYS	CD	C	29.120		1
156	1	11	LYS	CE	C	42.149		1
157	1	12	LYS	H	H	7.327	0.0	1
158	1	12	LYS	HA	H	4.140	0.0	1
159	1	12	LYS	HB2	H	1.990	0.0	2
160	1	12	LYS	HB3	H	1.990	0.0	2
161	1	12	LYS	HG2	H	1.504	0.0	2
162	1	12	LYS	HG3	H	1.626	0.0	2
163	1	12	LYS	HD2	H	1.712	0.0	2
164	1	12	LYS	HD3	H	1.712	0.0	2
165	1	12	LYS	CA	C	58.024		1
166	1	12	LYS	CB	C	32.467		1
167	1	12	LYS	CG	C	24.816		1
168	1	12	LYS	CD	C	29.110		1
169	1	13	ILE	H	H	7.598	0.001	1
170	1	13	ILE	HA	H	4.197	0.0	1
171	1	13	ILE	HB	H	2.018	0.0	1
172	1	13	ILE	HG12	H	1.364	0.0	2
173	1	13	ILE	HG13	H	1.364	0.0	2
174	1	13	ILE	HG21	H	0.958	0.0	1
175	1	13	ILE	HG22	H	0.958	0.0	1
176	1	13	ILE	HG23	H	0.958	0.0	1
177	1	13	ILE	HD11	H	0.870	0.0	1
178	1	13	ILE	HD12	H	0.870	0.0	1
179	1	13	ILE	HD13	H	0.870	0.0	1
180	1	13	ILE	CA	C	62.085		1
181	1	13	ILE	CB	C	39.063		1
182	1	13	ILE	CG1	C	27.431		1
183	1	13	ILE	CG2	C	17.798		1
184	1	13	ILE	CD1	C	13.945		1
185	1	14	LEU	H	H	7.582	0.0	1
186	1	14	LEU	HA	H	4.364	0.0	1
187	1	14	LEU	HB2	H	1.731	0.0	2
188	1	14	LEU	HB3	H	1.634	0.0	2
189	1	14	LEU	HG	H	1.840	0.0	1
190	1	14	LEU	HD11	H	0.978	0.001	2
191	1	14	LEU	HD12	H	0.978	0.001	2
192	1	14	LEU	HD13	H	0.978	0.001	2
193	1	14	LEU	HD21	H	0.888	0.0	2
194	1	14	LEU	HD22	H	0.888	0.0	2
195	1	14	LEU	HD23	H	0.888	0.0	2
196	1	14	LEU	CA	C	53.869		1
197	1	14	LEU	CB	C	41.995		1
198	1	14	LEU	CG	C	26.797		1
199	1	14	LEU	CD1	C	25.436		2
200	1	14	LEU	CD2	C	25.691		2

Release date

2022-10-06

Citation

Solution NMR structure of a computationally designed mastoparan-like peptide, mastoparan-R1
Freitas, C.D.P., Oshiro, K.G.N., Macedo, M.L.R., Cardoso, M.H., Franco, O.L., Liao, L.M.

Experiments performed 3 experiments Detail

#	Name	Isotope labeling	Concentration
1	Mastoparan-R1	natural abundance	1.5 mM
2	SDS-d25	[U-98% 2H]	75 mM
3	DSS-d6	[U-98% 2H]	0.05 %

#	Name	Isotope labeling	Concentration
1	Mastoparan-R1	natural abundance	1.5 mM
2	SDS-d25	[U-98% 2H]	75 mM
3	DSS-d6	[U-98% 2H]	0.05 %

#	Name	Isotope labeling	Concentration
1	Mastoparan-R1	natural abundance	1.5 mM
2	SDS-d25	[U-98% 2H]	75 mM
3	DSS-d6	[U-98% 2H]	0.05 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31045_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: bmr31045_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	200		93.3 (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: 93.3%
- Total number of assignments
  - ¹H chemical shifts: 141
  - ¹³C chemical shifts: 59
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	LYS	HZ1	7.451
1	LYS	HZ2	7.451
1	LYS	HZ3	7.451
4	LYS	HZ1	7.439
4	LYS	HZ2	7.439
4	LYS	HZ3	7.439
9	LYS	HZ1	7.488
9	LYS	HZ2	7.488
9	LYS	HZ3	7.488
11	LYS	HZ1	7.439
11	LYS	HZ2	7.439
11	LYS	HZ3	7.439

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	109	101	92.7
¹³C chemical shifts	77	59	76.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	27	96.4
¹³C chemical shifts	28	14	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	81	74	91.4
¹³C chemical shifts	49	45	91.8

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

Keywords AMPs, ANTIMICROBIAL PROTEIN, Antimicrobial Peptide

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BMRB: 31045

Experiments performed 3 experiments Detail

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Chemical shift validation 3 contents Detail