BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	DT	H1'	H	5.738	0.0	1
2	1	1	DT	H2'	H	1.651	0.001	1
3	1	1	DT	H2''	H	1.959	0.0	1
4	1	1	DT	H3'	H	4.305	0.001	1
5	1	1	DT	H6	H	7.195	0.0	1
6	1	1	DT	H71	H	1.670		1
7	1	1	DT	H72	H	1.670		1
8	1	1	DT	H73	H	1.670		1
9	1	1	DT	C6	C	139.866		1
10	1	2	DG	H1'	H	5.215	0.001	1
11	1	2	DG	H2'	H	1.941	0.0	1
12	1	2	DG	H2''	H	1.950		1
13	1	2	DG	H3'	H	4.651	0.0	1
14	1	2	DG	H8	H	7.044	0.001	1
15	1	2	DG	C8	C	139.571		1
16	1	3	DA	H1'	H	5.912	0.0	1
17	1	3	DA	H2	H	7.207		1
18	1	3	DA	H2'	H	1.829	0.0	1
19	1	3	DA	H2''	H	1.930	0.0	1
20	1	3	DA	H3'	H	4.769	0.0	1
21	1	3	DA	H8	H	7.788	0.0	1
22	1	3	DA	C2	C	153.190		1
23	1	3	DA	C8	C	140.575		1
24	1	4	DG	H1	H	11.243	0.0	1
25	1	4	DG	H1'	H	6.063	0.0	1
26	1	4	DG	H2'	H	3.607	0.0	1
27	1	4	DG	H2''	H	3.023	0.0	1
28	1	4	DG	H3'	H	4.866	0.0	1
29	1	4	DG	H8	H	7.485	0.0	1
30	1	4	DG	C5	C	119.735	0.001	1
31	1	4	DG	C8	C	141.817		1
32	1	5	DG	H1	H	11.647	0.0	1
33	1	5	DG	H1'	H	5.797	0.0	1
34	1	5	DG	H2'	H	2.468	0.0	1
35	1	5	DG	H2''	H	2.764	0.001	1
36	1	5	DG	H3'	H	5.020	0.0	1
37	1	5	DG	H8	H	7.887	0.001	1
38	1	5	DG	C5	C	117.045	0.0	1
39	1	5	DG	C8	C	138.562		1
40	1	6	DG	H1	H	10.946	0.0	1
41	1	6	DG	H1'	H	6.145	0.0	1
42	1	6	DG	H2'	H	2.426	0.0	1
43	1	6	DG	H2''	H	2.549	0.002	1
44	1	6	DG	H3'	H	5.196	0.001	1
45	1	6	DG	H8	H	7.625	0.002	1
46	1	6	DG	C5	C	116.556	0.0	1
47	1	6	DG	C8	C	137.527		1
48	1	7	DT	H1'	H	6.282	0.0	1
49	1	7	DT	H2'	H	2.329	0.001	1
50	1	7	DT	H2''	H	2.484	0.0	1
51	1	7	DT	H3'	H	4.811		1
52	1	7	DT	H6	H	7.750	0.001	1
53	1	7	DT	H71	H	1.932	0.0	1
54	1	7	DT	H72	H	1.932	0.0	1
55	1	7	DT	H73	H	1.932	0.0	1
56	1	7	DT	C6	C	139.725		1
57	1	8	DC	H1'	H	5.816	0.001	1
58	1	8	DC	H2'	H	1.843	0.0	1
59	1	8	DC	H2''	H	2.312	0.0	1
60	1	8	DC	H3'	H	4.599		1
61	1	8	DC	H5	H	5.197	0.0	1
62	1	8	DC	H6	H	7.471	0.0	1
63	1	8	DC	C6	C	143.037		1
64	1	9	DA	H1'	H	5.919	0.0	1
65	1	9	DA	H2	H	7.476	0.0	1
66	1	9	DA	H2'	H	2.487	0.0	1
67	1	9	DA	H8	H	7.729	0.0	1
68	1	9	DA	C2	C	153.698		1
69	1	9	DA	C8	C	140.897		1
70	1	10	DG	H1	H	10.839	0.0	1
71	1	10	DG	H1'	H	6.092	0.0	1
72	1	10	DG	H2'	H	3.706	0.0	1
73	1	10	DG	H2''	H	3.181	0.001	1
74	1	10	DG	H3'	H	4.888	0.001	1
75	1	10	DG	H8	H	7.458	0.0	1
76	1	10	DG	C5	C	118.940	0.0	1
77	1	10	DG	C8	C	141.972		1
78	1	11	DG	H1	H	11.311	0.0	1
79	1	11	DG	H1'	H	5.801	0.0	1
80	1	11	DG	H2'	H	2.678	0.0	1
81	1	11	DG	H2''	H	2.523	0.0	1
82	1	11	DG	H3'	H	5.060	0.0	1
83	1	11	DG	H8	H	7.418	0.001	1
84	1	11	DG	C5	C	118.741	0.0	1
85	1	11	DG	C8	C	140.933		1
86	1	12	DG	H1	H	11.858	0.0	1
87	1	12	DG	H1'	H	6.003	0.0	1
88	1	12	DG	H2'	H	2.964	0.001	1
89	1	12	DG	H2''	H	2.346	0.0	1
90	1	12	DG	H3'	H	5.102	0.001	1
91	1	12	DG	H8	H	8.214	0.0	1
92	1	12	DG	C5	C	117.341	0.0	1
93	1	12	DG	C8	C	137.995		1
94	1	13	DT	H1'	H	6.166	0.0	1
95	1	13	DT	H2'	H	2.185	0.0	1
96	1	13	DT	H2''	H	2.532	0.0	1
97	1	13	DT	H3'	H	4.905	0.0	1
98	1	13	DT	H6	H	7.751	0.0	1
99	1	13	DT	H71	H	1.926	0.0	1
100	1	13	DT	H72	H	1.926	0.0	1
101	1	13	DT	H73	H	1.926	0.0	1
102	1	13	DT	C6	C	139.324		1
103	1	14	DT	H1'	H	5.986	0.0	1
104	1	14	DT	H2'	H	2.115	0.0	1
105	1	14	DT	H2''	H	2.621	0.0	1
106	1	14	DT	H3	H	13.357	0.001	1
107	1	14	DT	H3'	H	4.905	0.0	1
108	1	14	DT	H6	H	7.115	0.001	1
109	1	14	DT	H71	H	0.963	0.001	1
110	1	14	DT	H72	H	0.963	0.001	1
111	1	14	DT	H73	H	0.963	0.001	1
112	1	14	DT	C6	C	137.528		1
113	1	15	DG	H1	H	11.277	0.0	1
114	1	15	DG	H1'	H	6.151	0.0	1
115	1	15	DG	H2'	H	3.605	0.0	1
116	1	15	DG	H2''	H	3.058	0.0	1
117	1	15	DG	H3'	H	4.911	0.0	1
118	1	15	DG	H8	H	7.499	0.0	1
119	1	15	DG	C5	C	119.016	0.0	1
120	1	15	DG	C8	C	141.844		1
121	1	16	DG	H1	H	11.369	0.0	1
122	1	16	DG	H1'	H	5.923	0.0	1
123	1	16	DG	H2'	H	2.349	0.001	1
124	1	16	DG	H2''	H	2.720	0.001	1
125	1	16	DG	H3'	H	4.907	0.0	1
126	1	16	DG	H8	H	7.711	0.001	1
127	1	16	DG	C5	C	116.604	0.0	1
128	1	16	DG	C8	C	137.383		1
129	1	17	DG	H1	H	10.701	0.0	1
130	1	17	DG	H1'	H	6.230	0.001	1
131	1	17	DG	H2'	H	2.729	0.001	1
132	1	17	DG	H2''	H	2.680	0.0	1
133	1	17	DG	H3'	H	5.060	0.0	1
134	1	17	DG	H8	H	7.646	0.0	1
135	1	17	DG	C5	C	116.534	0.001	1
136	1	17	DG	C8	C	138.255		1
137	1	18	DT	H1'	H	6.437	0.0	1
138	1	18	DT	H2'	H	2.412	0.0	1
139	1	18	DT	H2''	H	2.604		1
140	1	18	DT	H3'	H	4.478	0.0	1
141	1	18	DT	H6	H	7.800	0.0	1
142	1	18	DT	H71	H	1.962		1
143	1	18	DT	H72	H	1.962		1
144	1	18	DT	H73	H	1.962		1
145	1	18	DT	C6	C	140.069		1
146	1	19	DT	H1'	H	6.590	0.0	1
147	1	19	DT	H2'	H	2.634	0.0	1
148	1	19	DT	H3'	H	4.907	0.0	1
149	1	19	DT	H6	H	7.836	0.001	1
150	1	19	DT	H71	H	2.080	0.0	1
151	1	19	DT	H72	H	2.080	0.0	1
152	1	19	DT	H73	H	2.080	0.0	1
153	1	19	DT	C6	C	140.354		1
154	1	20	DG	H1	H	11.194	0.0	1
155	1	20	DG	H1'	H	5.946	0.0	1
156	1	20	DG	H2'	H	3.044	0.001	1
157	1	20	DG	H2''	H	2.871	0.0	1
158	1	20	DG	H3'	H	4.907	0.0	1
159	1	20	DG	H8	H	7.244	0.001	1
160	1	20	DG	C5	C	118.506	0.0	1
161	1	20	DG	C8	C	141.139		1
162	1	21	DG	H1	H	11.469	0.002	1
163	1	21	DG	H1'	H	5.772	0.0	1
164	1	21	DG	H2'	H	2.524	0.0	1
165	1	21	DG	H2''	H	2.648	0.001	1
166	1	21	DG	H3'	H	5.022	0.0	1
167	1	21	DG	H8	H	7.628	0.0	1
168	1	21	DG	C5	C	116.709	0.0	1
169	1	21	DG	C8	C	138.062		1
170	1	22	DG	H1	H	11.267	0.001	1
171	1	22	DG	H1'	H	6.191	0.001	1
172	1	22	DG	H2'	H	2.413	0.0	1
173	1	22	DG	H2''	H	2.678	0.0	1
174	1	22	DG	H3'	H	4.952	0.0	1
175	1	22	DG	H8	H	7.791	0.0	1
176	1	22	DG	C5	C	117.214	0.0	1
177	1	22	DG	C8	C	137.917		1
178	1	23	DT	H1'	H	5.767	0.0	1
179	1	23	DT	H2'	H	1.922	0.001	1
180	1	23	DT	H2''	H	2.098	0.0	1
181	1	23	DT	H3'	H	4.732	0.0	1
182	1	23	DT	H6	H	7.177	0.001	1
183	1	23	DT	H71	H	1.381	0.001	1
184	1	23	DT	H72	H	1.381	0.001	1
185	1	23	DT	H73	H	1.381	0.001	1
186	1	23	DT	C6	C	138.360		1
187	1	24	DA	H1'	H	6.043	0.001	1
188	1	24	DA	H2	H	7.659	0.0	1
189	1	24	DA	H2'	H	2.347	0.001	1
190	1	24	DA	H2''	H	2.514		1
191	1	24	DA	H3'	H	4.849		1
192	1	24	DA	H8	H	8.023	0.0	1
193	1	24	DA	C2	C	155.010		1
194	1	24	DA	C8	C	141.928		1
195	1	25	DA	H1'	H	6.105	0.0	1
196	1	25	DA	H2	H	7.733		1
197	1	25	DA	H2'	H	2.522	0.001	1
198	1	25	DA	H2''	H	2.347	0.0	1
199	1	25	DA	H3'	H	4.577	0.0	1
200	1	25	DA	H8	H	8.064	0.0	1
201	1	25	DA	C2	C	154.578		1
202	1	25	DA	C8	C	141.930		1

Chemical Shifts 2

¹H: 14, ¹³C: 2 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
203	1	1	DT	H3'	H	4.308	0.002	1
204	1	4	DG	H1	H	11.242	0.002	1
205	1	5	DG	H1	H	11.647	0.001	1
206	1	6	DG	H1	H	10.947	0.001	1
207	1	9	DA	C2	C	153.221		1
208	1	10	DG	H1	H	10.839	0.001	1
209	1	11	DG	H1	H	11.312	0.0	1
210	1	12	DG	H1	H	11.858	0.001	1
211	1	15	DG	H1	H	11.277	0.001	1
212	1	16	DG	H1	H	11.370	0.0	1
213	1	17	DG	H1	H	10.701	0.0	1
214	1	20	DG	H1	H	11.194	0.0	1
215	1	21	DG	H1	H	11.471	0.0	1
216	1	22	DG	H1	H	11.268	0.0	1
217	1	25	DA	H2	H	7.506	0.0	1
218	1	25	DA	C2	C	154.775		1

Release date

2023-12-18

Citation

Impact of loop length and duplex extensions on the design of hybrid-type G-quadruplexes
Jana, J., Vianney, Y.M., Weisz, K.
Chem. Commun. (Camb). (2024), 60, 854-857, PubMed 38131370 , DOI 10.1039/d3cc05625b , Abstract

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	DNA (25-MER)	natural abundance		1 mM

#	Name	Isotope labeling	Type	Concentration
1	DNA (25-MER)	natural abundance		1 mM

#	Name	Isotope labeling	Type	Concentration
1	DNA (25-MER)	natural abundance		1 mM

#	Name	Isotope labeling	Type	Concentration
1	DNA (25-MER)	natural abundance		1 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34877_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: bmr34877_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	202	100.0 (chain: 1, length: 25)
2	Assigned chemical shifts	assigned_chemical_shifts_2	OK	16	60.0 (chain: 1, length: 25)
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: 25, Sequence coverage: 100.0%

--------10--------20-----
TGAGGGTCAGGGTTGGGTTGGGTAA
|||||||||||||||||||||||||
TGAGGGTCAGGGTTGGGTTGGGTAA

Total number of assignments
- ¹H chemical shifts: 161
- ¹³C chemical shifts: 41

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	DT	C6	139.866
2	DG	C8	139.571
3	DA	C2	153.19
3	DA	C8	140.575
4	DG	C5	119.735
4	DG	C8	141.817
5	DG	C5	117.045
5	DG	C8	138.562
6	DG	C5	116.556
6	DG	C8	137.527
7	DT	C6	139.725
8	DC	C6	143.037
9	DA	C2	153.698
9	DA	C8	140.897
10	DG	C5	118.94
10	DG	C8	141.972
11	DG	C5	118.741
11	DG	C8	140.933
12	DG	C5	117.341
12	DG	C8	137.995
13	DT	C6	139.324
14	DT	C6	137.528
15	DG	C5	119.016
15	DG	C8	141.844
16	DG	C5	116.604
16	DG	C8	137.383
17	DG	C5	116.534
17	DG	C8	138.255
18	DT	C6	140.069
19	DT	C6	140.354
20	DG	C5	118.506
20	DG	C8	141.139
21	DG	C5	116.709
21	DG	C8	138.062
22	DG	C5	117.214
22	DG	C8	137.917
23	DT	C6	138.36
24	DA	C2	155.01
24	DA	C8	141.928
25	DA	C2	154.578
25	DA	C8	141.93

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	234	147	62.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	175	97	55.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	50	84.7

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	7	100.0
¹³C chemical shifts	7	0	0.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	21	100.0

Histogram of normalized assigned chemical shifts

Saveframe: assigned_chemical_shifts_2
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 25, Sequence coverage: 60.0%
- Total number of assignments
  - ¹H chemical shifts: 14
  - ¹³C chemical shifts: 2
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
9	DA	C2	153.221
25	DA	C2	154.775

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	234	14	6.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	175	1	0.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	13	22.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	0	0.0
¹³C chemical shifts	7	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	1	4.8

Keywords (3+1) hybrid, -(llp), DNA, G-quadruplex, hybrid-2

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Found 1 Document (0.221 seconds)

BMRB: 34877

Experiments performed 4 experiments Detail

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Chemical shift validation 4 contents Detail