BMRBj - BMREntryMaster

Found 1 Document (0.481 seconds)

BMRB: 31050

Backbone modifications in the inter-helix loop of designed miniprotein oPPalpha: DPro10Gly11 turn

Authors

Assembly

Designed miniprotein oPPalpha: DPro10Gly11 turn

Entity

1. Designed miniprotein oPPalpha: DPro10Gly11 turn (polymer, Thiol state: not present), 36 monomers, 3709.266 Da Detail

XPPKKPKKPG XGATPEKLAA YEKELAAYEK ELAAYX

Formula weight

3709.266 Da

Source organism

Streptococcus mutans

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 249 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ACE	H1	H	2.093	0.000	1
2	1	2	PRO	HA	H	3.515	0.000	1
3	1	2	PRO	HB2	H	1.700	0.003	2
4	1	2	PRO	HB3	H	1.924	0.000	2
5	1	2	PRO	HG2	H	1.870	0.000	2
6	1	2	PRO	HG3	H	1.926	0.000	2
7	1	2	PRO	HD2	H	3.503	0.000	2
8	1	2	PRO	HD3	H	3.568	0.001	2
9	1	3	PRO	HA	H	4.418	0.001	1
10	1	3	PRO	HB2	H	1.986	0.001	2
11	1	3	PRO	HB3	H	2.329	0.001	2
12	1	3	PRO	HG2	H	1.687	0.000	2
13	1	3	PRO	HG3	H	1.746	0.000	2
14	1	3	PRO	HD2	H	3.139	0.002	2
15	1	3	PRO	HD3	H	3.234	0.001	2
16	1	4	LYS	H	H	8.729	0.001	1
17	1	4	LYS	HA	H	4.325	0.001	1
18	1	4	LYS	HB2	H	1.679	0.001	1
19	1	4	LYS	HB3	H	1.679	0.001	1
20	1	4	LYS	HG2	H	1.341	0.001	2
21	1	4	LYS	HG3	H	1.440	0.000	2
22	1	4	LYS	HD2	H	1.660	0.000	1
23	1	4	LYS	HD3	H	1.660	0.000	1
24	1	4	LYS	HE2	H	2.981	0.000	1
25	1	4	LYS	HE3	H	2.981	0.000	1
26	1	5	LYS	H	H	8.629	0.000	1
27	1	5	LYS	HA	H	3.068	0.002	1
28	1	5	LYS	HB2	H	1.267	0.002	2
29	1	5	LYS	HB3	H	1.494	0.000	2
30	1	5	LYS	HG2	H	0.662	0.001	2
31	1	5	LYS	HG3	H	1.266	0.000	2
32	1	5	LYS	HD2	H	1.557	0.002	1
33	1	5	LYS	HD3	H	1.557	0.002	1
34	1	5	LYS	HE2	H	2.931	0.001	1
35	1	5	LYS	HE3	H	2.931	0.001	1
36	1	6	PRO	HA	H	4.414	0.001	1
37	1	6	PRO	HB2	H	1.897	0.004	2
38	1	6	PRO	HB3	H	2.398	0.001	2
39	1	6	PRO	HG2	H	1.683	0.003	2
40	1	6	PRO	HG3	H	1.719	0.009	2
41	1	6	PRO	HD2	H	3.012	0.001	2
42	1	6	PRO	HD3	H	3.479	0.000	2
43	1	7	LYS	H	H	8.764	0.002	1
44	1	7	LYS	HA	H	4.293	0.002	1
45	1	7	LYS	HB2	H	1.675	0.003	1
46	1	7	LYS	HB3	H	1.675	0.003	1
47	1	7	LYS	HG2	H	1.361	0.001	2
48	1	7	LYS	HG3	H	1.429	0.002	2
49	1	7	LYS	HD2	H	1.653	0.000	1
50	1	7	LYS	HD3	H	1.653	0.000	1
51	1	7	LYS	HE2	H	2.979	0.000	1
52	1	7	LYS	HE3	H	2.979	0.000	1
53	1	8	LYS	H	H	8.606	0.000	1
54	1	8	LYS	HA	H	3.256	0.002	1
55	1	8	LYS	HB2	H	1.357	0.002	2
56	1	8	LYS	HB3	H	1.470	0.000	2
57	1	8	LYS	HG2	H	0.793	0.002	2
58	1	8	LYS	HG3	H	1.105	0.001	2
59	1	8	LYS	HD2	H	1.504	0.003	1
60	1	8	LYS	HD3	H	1.504	0.003	1
61	1	8	LYS	HE2	H	2.870	0.002	1
62	1	8	LYS	HE3	H	2.870	0.002	1
63	1	9	PRO	HA	H	4.306	0.002	1
64	1	9	PRO	HB2	H	1.777	0.003	2
65	1	9	PRO	HB3	H	2.289	0.002	2
66	1	9	PRO	HG2	H	1.810	0.001	2
67	1	9	PRO	HG3	H	1.871	0.000	2
68	1	9	PRO	HD2	H	2.947	0.001	2
69	1	9	PRO	HD3	H	3.439	0.001	2
70	1	10	GLY	H	H	8.396	0.001	1
71	1	10	GLY	HA2	H	3.843	0.001	2
72	1	10	GLY	HA3	H	4.334	0.001	2
73	1	11	DPR	HA	H	4.334	0.001	1
74	1	11	DPR	HB2	H	1.924	0.003	2
75	1	11	DPR	HB3	H	2.261	0.000	2
76	1	11	DPR	HD2	H	3.582	0.000	2
77	1	11	DPR	HD3	H	3.620	0.002	2
78	1	11	DPR	HG2	H	2.005	0.000	2
79	1	11	DPR	HG3	H	2.027	0.000	2
80	1	12	GLY	H	H	8.835	0.000	1
81	1	12	GLY	HA2	H	3.683	0.001	2
82	1	12	GLY	HA3	H	4.037	0.001	2
83	1	13	ALA	H	H	7.939	0.000	1
84	1	13	ALA	HA	H	4.306	0.001	1
85	1	13	ALA	HB1	H	1.265	0.001	1
86	1	13	ALA	HB2	H	1.265	0.001	1
87	1	13	ALA	HB3	H	1.265	0.001	1
88	1	14	THR	H	H	7.598	0.002	1
89	1	14	THR	HA	H	4.668	0.000	1
90	1	14	THR	HB	H	4.796	0.000	1
91	1	14	THR	HG21	H	1.386	0.001	1
92	1	14	THR	HG22	H	1.386	0.001	1
93	1	14	THR	HG23	H	1.386	0.001	1
94	1	15	PRO	HA	H	4.277	0.001	1
95	1	15	PRO	HB2	H	1.973	0.002	2
96	1	15	PRO	HB3	H	2.431	0.001	2
97	1	15	PRO	HG2	H	2.075	0.002	2
98	1	15	PRO	HG3	H	2.264	0.001	2
99	1	15	PRO	HD2	H	3.957	0.001	1
100	1	15	PRO	HD3	H	3.957	0.001	1
101	1	16	GLU	H	H	9.108	0.000	1
102	1	16	GLU	HA	H	4.155	0.001	1
103	1	16	GLU	HB2	H	1.986	0.002	2
104	1	16	GLU	HB3	H	2.129	0.000	2
105	1	16	GLU	HG2	H	2.332	0.000	2
106	1	16	GLU	HG3	H	2.448	0.000	2
107	1	17	LYS	H	H	7.944	0.000	1
108	1	17	LYS	HA	H	4.204	0.001	1
109	1	17	LYS	HB2	H	1.818	0.001	2
110	1	17	LYS	HB3	H	2.015	0.002	2
111	1	17	LYS	HG2	H	1.594	0.000	2
112	1	17	LYS	HG3	H	1.507	0.000	2
113	1	17	LYS	HD2	H	1.764	0.005	1
114	1	17	LYS	HD3	H	1.764	0.005	1
115	1	17	LYS	HE2	H	3.012	0.002	1
116	1	17	LYS	HE3	H	3.012	0.002	1
117	1	18	LEU	H	H	8.354	0.002	1
118	1	18	LEU	HA	H	4.202	0.001	1
119	1	18	LEU	HB2	H	1.742	0.002	2
120	1	18	LEU	HB3	H	1.864	0.002	2
121	1	18	LEU	HG	H	1.665	0.003	1
122	1	18	LEU	HD11	H	0.854	0.001	2
123	1	18	LEU	HD12	H	0.854	0.001	2
124	1	18	LEU	HD13	H	0.854	0.001	2
125	1	18	LEU	HD21	H	0.901	0.000	2
126	1	18	LEU	HD22	H	0.901	0.000	2
127	1	18	LEU	HD23	H	0.901	0.000	2
128	1	19	ALA	H	H	8.415	0.001	1
129	1	19	ALA	HA	H	4.260	0.002	1
130	1	19	ALA	HB1	H	1.520	0.001	1
131	1	19	ALA	HB2	H	1.520	0.001	1
132	1	19	ALA	HB3	H	1.520	0.001	1
133	1	20	ALA	H	H	7.909	0.000	1
134	1	20	ALA	HA	H	4.223	0.001	1
135	1	20	ALA	HB1	H	1.598	0.001	1
136	1	20	ALA	HB2	H	1.598	0.001	1
137	1	20	ALA	HB3	H	1.598	0.001	1
138	1	21	TYR	H	H	7.971	0.001	1
139	1	21	TYR	HA	H	4.504	0.000	1
140	1	21	TYR	HB2	H	3.231	0.000	1
141	1	21	TYR	HB3	H	3.231	0.000	1
142	1	21	TYR	HD1	H	7.171	0.000	1
143	1	21	TYR	HD2	H	7.171	0.000	1
144	1	21	TYR	HE1	H	6.552	0.000	1
145	1	21	TYR	HE2	H	6.552	0.000	1
146	1	22	GLU	H	H	8.427	0.002	1
147	1	22	GLU	HA	H	3.647	0.001	1
148	1	22	GLU	HB2	H	2.098	0.002	2
149	1	22	GLU	HB3	H	2.157	0.000	2
150	1	22	GLU	HG2	H	2.397	0.002	2
151	1	22	GLU	HG3	H	2.574	0.001	2
152	1	23	LYS	H	H	7.697	0.000	1
153	1	23	LYS	HA	H	4.159	0.001	1
154	1	23	LYS	HB2	H	1.998	0.000	1
155	1	23	LYS	HB3	H	1.998	0.000	1
156	1	23	LYS	HG2	H	1.457	0.000	2
157	1	23	LYS	HG3	H	1.641	0.000	2
158	1	23	LYS	HD2	H	1.718	0.000	1
159	1	23	LYS	HD3	H	1.718	0.000	1
160	1	23	LYS	HE2	H	2.996	0.000	1
161	1	23	LYS	HE3	H	2.996	0.000	1
162	1	24	GLU	H	H	8.198	0.001	1
163	1	24	GLU	HA	H	4.109	0.002	1
164	1	24	GLU	HB2	H	2.006	0.002	2
165	1	24	GLU	HB3	H	2.232	0.001	2
166	1	24	GLU	HG2	H	2.257	0.000	2
167	1	24	GLU	HG3	H	2.556	0.002	2
168	1	25	LEU	H	H	9.142	0.001	1
169	1	25	LEU	HA	H	3.952	0.001	1
170	1	25	LEU	HB2	H	0.984	0.000	2
171	1	25	LEU	HB3	H	1.589	0.000	2
172	1	25	LEU	HG	H	1.450	0.000	1
173	1	25	LEU	HD11	H	0.856	0.000	1
174	1	25	LEU	HD12	H	0.856	0.000	1
175	1	25	LEU	HD13	H	0.856	0.000	1
176	1	25	LEU	HD21	H	0.856	0.000	1
177	1	25	LEU	HD22	H	0.856	0.000	1
178	1	25	LEU	HD23	H	0.856	0.000	1
179	1	26	ALA	H	H	7.867	0.000	1
180	1	26	ALA	HA	H	4.216	0.000	1
181	1	26	ALA	HB1	H	1.507	0.001	1
182	1	26	ALA	HB2	H	1.507	0.001	1
183	1	26	ALA	HB3	H	1.507	0.001	1
184	1	27	ALA	H	H	7.799	0.000	1
185	1	27	ALA	HA	H	4.205	0.001	1
186	1	27	ALA	HB1	H	1.565	0.000	1
187	1	27	ALA	HB2	H	1.565	0.000	1
188	1	27	ALA	HB3	H	1.565	0.000	1
189	1	28	TYR	H	H	8.270	0.001	1
190	1	28	TYR	HA	H	4.391	0.001	1
191	1	28	TYR	HB2	H	3.244	0.000	2
192	1	28	TYR	HB3	H	3.353	0.000	2
193	1	28	TYR	HD1	H	7.075	0.000	1
194	1	28	TYR	HD2	H	7.075	0.000	1
195	1	28	TYR	HE1	H	6.649	0.000	1
196	1	28	TYR	HE2	H	6.649	0.000	1
197	1	29	GLU	H	H	8.644	0.000	1
198	1	29	GLU	HA	H	3.580	0.002	1
199	1	29	GLU	HB2	H	2.020	0.003	2
200	1	29	GLU	HB3	H	2.091	0.001	2
201	1	29	GLU	HG2	H	2.383	0.001	2
202	1	29	GLU	HG3	H	2.625	0.002	2
203	1	30	LYS	H	H	7.650	0.001	1
204	1	30	LYS	HA	H	4.101	0.001	1
205	1	30	LYS	HB2	H	1.958	0.002	1
206	1	30	LYS	HB3	H	1.958	0.002	1
207	1	30	LYS	HG2	H	1.411	0.000	2
208	1	30	LYS	HG3	H	1.593	0.000	2
209	1	30	LYS	HD2	H	1.700	0.001	1
210	1	30	LYS	HD3	H	1.700	0.001	1
211	1	30	LYS	HE2	H	2.984	0.000	1
212	1	30	LYS	HE3	H	2.984	0.000	1
213	1	31	GLU	H	H	8.223	0.000	1
214	1	31	GLU	HA	H	4.065	0.002	1
215	1	31	GLU	HB2	H	2.000	0.004	2
216	1	31	GLU	HB3	H	2.128	0.001	2
217	1	31	GLU	HG2	H	2.247	0.001	2
218	1	31	GLU	HG3	H	2.466	0.001	2
219	1	32	LEU	H	H	9.002	0.000	1
220	1	32	LEU	HA	H	3.835	0.002	1
221	1	32	LEU	HB2	H	0.920	0.000	2
222	1	32	LEU	HB3	H	1.520	0.000	2
223	1	32	LEU	HG	H	1.393	0.002	1
224	1	32	LEU	HD11	H	0.833	0.001	1
225	1	32	LEU	HD12	H	0.833	0.001	1
226	1	32	LEU	HD13	H	0.833	0.001	1
227	1	32	LEU	HD21	H	0.833	0.001	1
228	1	32	LEU	HD22	H	0.833	0.001	1
229	1	32	LEU	HD23	H	0.833	0.001	1
230	1	33	ALA	H	H	7.690	0.000	1
231	1	33	ALA	HA	H	4.117	0.000	1
232	1	33	ALA	HB1	H	1.474	0.001	1
233	1	33	ALA	HB2	H	1.474	0.001	1
234	1	33	ALA	HB3	H	1.474	0.001	1
235	1	34	ALA	H	H	7.489	0.001	1
236	1	34	ALA	HA	H	4.206	0.000	1
237	1	34	ALA	HB1	H	1.462	0.000	1
238	1	34	ALA	HB2	H	1.462	0.000	1
239	1	34	ALA	HB3	H	1.462	0.000	1
240	1	35	TYR	H	H	7.917	0.002	1
241	1	35	TYR	HA	H	4.150	0.001	1
242	1	35	TYR	HB2	H	3.074	0.001	2
243	1	35	TYR	HB3	H	3.190	0.000	2
244	1	35	TYR	HD1	H	7.185	0.000	1
245	1	35	TYR	HD2	H	7.185	0.000	1
246	1	35	TYR	HE1	H	6.775	0.000	1
247	1	35	TYR	HE2	H	6.775	0.000	1
248	1	36	NH2	HN1	H	7.091	0.000	2
249	1	36	NH2	HN2	H	7.145	0.000	2

Release date

2022-10-16

Related entities 1. Designed miniprotein oPPalpha: DPro10Gly11 turn, : 32 entities Detail

Experiments performed 3 experiments Detail

#	Name	Isotope labeling	Concentration
1	Designed miniprotein oPPalpha: DPro10Gly11 turn	natural abundance	2.8 mM
2	DSS	natural abundance	0.3 mM
3	sodium phosphate	natural abundance	8.2 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	137 mM
6	potassium chloride	natural abundance	2.7 mM

#	Name	Isotope labeling	Concentration
1	Designed miniprotein oPPalpha: DPro10Gly11 turn	natural abundance	2.8 mM
2	DSS	natural abundance	0.3 mM
3	sodium phosphate	natural abundance	8.2 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	137 mM
6	potassium chloride	natural abundance	2.7 mM

#	Name	Isotope labeling	Concentration
7	Designed miniprotein oPPalpha: DPro10Gly11 turn	natural abundance	3.7 mM
8	DSS	natural abundance	0.3 mM
9	sodium phosphate	natural abundance	8.2 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	137 mM
12	potassium chloride	natural abundance	2.7 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31050_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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	1	ACE	ACETYL GROUP	Assigned chemical shifts
1	11	DPR	D-PROLINE	Assigned chemical shifts
1	36	NH2	AMINO GROUP	Assigned chemical shifts

Content subtype: bmr31050_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	249		100.0 (chain: 1, length: 36)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 36, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 249
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID
11	DPR

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	215	214	99.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	64	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	151	150	99.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	15	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0

Keywords DE NOVO PROTEIN, heterogeneous backbone, protein mimetic

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Found 1 Document (0.481 seconds)

BMRB: 31050

Related entities 1. Designed miniprotein oPPalpha: DPro10Gly11 turn, : 32 entities Detail

Experiments performed 3 experiments Detail

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Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail