BMRBj - BMREntryMaster

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	DG	H1	H	11.737	0.002	1
2	1	1	DG	H1'	H	6.137	0.002	1
3	1	1	DG	H2'	H	2.616	0.003	1
4	1	1	DG	H2''	H	3.224	0.003	1
5	1	1	DG	H3'	H	5.027	0.003	1
6	1	1	DG	H8	H	7.434	0.002	1
7	1	1	DG	C8	C	141.404		1
8	1	2	DG	H1	H	11.972	0.002	1
9	1	2	DG	H1'	H	5.910	0.004	1
10	1	2	DG	H2'	H	2.547	0.009	1
11	1	2	DG	H2''	H	2.813	0.002	1
12	1	2	DG	H3'	H	5.115	0.003	1
13	1	2	DG	H8	H	7.926	0.002	1
14	1	2	DG	C8	C	138.134		1
15	1	3	DG	H1	H	11.334	0.004	1
16	1	3	DG	H1'	H	5.918	0.003	1
17	1	3	DG	H2'	H	2.790	0.004	1
18	1	3	DG	H2''	H	2.520	0.003	1
19	1	3	DG	H3'	H	5.031	0.003	1
20	1	3	DG	H8	H	7.989	0.002	1
21	1	3	DG	C8	C	138.719		1
22	1	4	DC	H1'	H	6.189	0.002	1
23	1	4	DC	H2'	H	1.986	0.002	1
24	1	4	DC	H2''	H	2.616	0.005	1
25	1	4	DC	H3'	H	5.030	0.001	1
26	1	4	DC	H5	H	5.704	0.003	1
27	1	4	DC	H6	H	7.561	0.003	1
28	1	4	DC	H41	H	8.075	0.001	1
29	1	4	DC	H42	H	7.344	0.002	1
30	1	4	DC	C6	C	143.027		1
31	1	5	DG	H1	H	12.647	0.002	1
32	1	5	DG	H1'	H	5.552	0.002	1
33	1	5	DG	H2'	H	2.620	0.003	1
34	1	5	DG	H2''	H	2.546	0.003	1
35	1	5	DG	H3'	H	4.966	0.004	1
36	1	5	DG	H8	H	7.919	0.002	1
37	1	5	DG	C8	C	138.126		1
38	1	6	DC	H1'	H	5.680	0.003	1
39	1	6	DC	H2'	H	1.790	0.003	1
40	1	6	DC	H2''	H	2.257	0.005	1
41	1	6	DC	H3'	H	4.812	0.002	1
42	1	6	DC	H5	H	5.439	0.002	1
43	1	6	DC	H6	H	7.285	0.003	1
44	1	6	DC	H41	H	8.108	0.004	1
45	1	6	DC	H42	H	6.324	0.003	1
46	1	6	DC	C6	C	142.638		1
47	1	7	DG	H1	H	12.765	0.004	1
48	1	7	DG	H1'	H	5.272	0.002	1
49	1	7	DG	H2'	H	2.605	0.005	1
50	1	7	DG	H2''	H	2.659	0.002	1
51	1	7	DG	H3'	H	4.941	0.004	1
52	1	7	DG	H8	H	7.852	0.003	1
53	1	7	DG	C8	C	138.155		1
54	1	8	DA	H1'	H	5.864	0.004	1
55	1	8	DA	H2	H	7.557	0.002	1
56	1	8	DA	H2'	H	2.291	0.002	1
57	1	8	DA	H2''	H	2.593	0.003	1
58	1	8	DA	H3'	H	4.948	0.004	1
59	1	8	DA	H8	H	7.899	0.002	1
60	1	8	DA	C2	C	154.456		1
61	1	8	DA	C8	C	141.021		1
62	1	9	DA	H1'	H	5.856	0.003	1
63	1	9	DA	H2	H	7.678	0.003	1
64	1	9	DA	H2'	H	2.055	0.004	1
65	1	9	DA	H2''	H	2.408	0.003	1
66	1	9	DA	H3'	H	4.867	0.002	1
67	1	9	DA	H8	H	7.459	0.003	1
68	1	9	DA	C2	C	154.996		1
69	1	9	DA	C8	C	139.901		1
70	1	10	DG	H1'	H	5.369	0.003	1
71	1	10	DG	H2'	H	2.627	0.004	1
72	1	10	DG	H2''	H	2.339	0.001	1
73	1	10	DG	H3'	H	4.805	0.002	1
74	1	10	DG	H8	H	8.035	0.001	1
75	1	10	DG	C8	C	138.990		1
76	1	11	DC	H1'	H	5.696	0.002	1
77	1	11	DC	H2'	H	1.597	0.005	1
78	1	11	DC	H2''	H	2.053	0.0	1
79	1	11	DC	H3'	H	4.418	0.003	1
80	1	11	DC	H5	H	5.227	0.002	1
81	1	11	DC	H6	H	7.205	0.003	1
82	1	11	DC	C6	C	143.631		1
83	1	12	DA	H1'	H	6.305	0.003	1
84	1	12	DA	H2	H	8.027	0.002	1
85	1	12	DA	H2'	H	2.974	0.015	1
86	1	12	DA	H2''	H	2.934	0.0	1
87	1	12	DA	H3'	H	4.812	0.003	1
88	1	12	DA	H8	H	8.082	0.002	1
89	1	12	DA	C2	C	155.385		1
90	1	12	DA	C8	C	143.105		1
91	1	13	DT	H1'	H	5.677	0.005	1
92	1	13	DT	H2'	H	2.112	0.007	1
93	1	13	DT	H2''	H	2.483	0.001	1
94	1	13	DT	H3	H	13.273	0.004	1
95	1	13	DT	H3'	H	4.754	0.005	1
96	1	13	DT	H6	H	7.400	0.001	1
97	1	13	DT	H71	H	1.831	0.003	1
98	1	13	DT	H72	H	1.831	0.003	1
99	1	13	DT	H73	H	1.831	0.003	1
100	1	13	DT	C6	C	139.368		1
101	1	14	DT	H1'	H	6.016	0.004	1
102	1	14	DT	H2'	H	2.141	0.007	1
103	1	14	DT	H2''	H	2.405	0.003	1
104	1	14	DT	H3	H	13.862	0.001	1
105	1	14	DT	H3'	H	4.838	0.003	1
106	1	14	DT	H6	H	7.399	0.003	1
107	1	14	DT	H71	H	1.621	0.005	1
108	1	14	DT	H72	H	1.621	0.005	1
109	1	14	DT	H73	H	1.621	0.005	1
110	1	14	DT	C6	C	139.837		1
111	1	15	DC	H1'	H	5.450	0.002	1
112	1	15	DC	H2'	H	1.989	0.004	1
113	1	15	DC	H2''	H	2.220	0.002	1
114	1	15	DC	H3'	H	4.749	0.002	1
115	1	15	DC	H5	H	5.637	0.002	1
116	1	15	DC	H6	H	7.445	0.005	1
117	1	15	DC	H41	H	8.462	0.001	1
118	1	15	DC	H42	H	6.866	0.002	1
119	1	15	DC	C6	C	143.680		1
120	1	16	DG	H1	H	12.770	0.004	1
121	1	16	DG	H1'	H	5.677	0.003	1
122	1	16	DG	H2'	H	2.196	0.005	1
123	1	16	DG	H2''	H	2.237	0.005	1
124	1	16	DG	H3'	H	4.714	0.002	1
125	1	16	DG	H8	H	7.579	0.002	1
126	1	16	DG	C8	C	138.127		1
127	1	17	DC	H1'	H	5.370	0.004	1
128	1	17	DC	H2'	H	1.688	0.002	1
129	1	17	DC	H2''	H	2.052	0.005	1
130	1	17	DC	H3'	H	4.581	0.004	1
131	1	17	DC	H5	H	4.424	0.002	1
132	1	17	DC	H6	H	7.032	0.003	1
133	1	17	DC	H41	H	7.863	0.001	1
134	1	17	DC	H42	H	6.607	0.002	1
135	1	17	DC	C6	C	142.793		1
136	1	18	DG	H1	H	13.570	0.004	1
137	1	18	DG	H1'	H	6.023	0.006	1
138	1	18	DG	H2'	H	2.565	0.004	1
139	1	18	DG	H2''	H	3.192	0.004	1
140	1	18	DG	H3'	H	4.969	0.004	1
141	1	18	DG	H8	H	8.414	0.003	1
142	1	18	DG	C8	C	139.860		1
143	1	19	DG	H1	H	11.193	0.003	1
144	1	19	DG	H1'	H	5.799	0.002	1
145	1	19	DG	H2'	H	2.981	0.002	1
146	1	19	DG	H2''	H	2.785	0.0	1
147	1	19	DG	H3'	H	4.934	0.003	1
148	1	19	DG	H8	H	7.199	0.003	1
149	1	19	DG	C8	C	141.410		1
150	1	20	DG	H1	H	10.900	0.004	1
151	1	20	DG	H1'	H	5.649	0.003	1
152	1	20	DG	H2'	H	2.348	0.006	1
153	1	20	DG	H2''	H	2.247	0.003	1
154	1	20	DG	H3'	H	4.943	0.005	1
155	1	20	DG	H8	H	7.208	0.004	1
156	1	20	DG	C8	C	140.662		1
157	1	21	DG	H1	H	11.196	0.005	1
158	1	21	DG	H1'	H	5.898	0.003	1
159	1	21	DG	H2'	H	2.657	0.003	1
160	1	21	DG	H2''	H	2.491	0.004	1
161	1	21	DG	H3'	H	5.097	0.001	1
162	1	21	DG	H8	H	7.844	0.004	1
163	1	21	DG	C8	C	138.151		1
164	1	22	DT	H1'	H	6.259	0.003	1
165	1	22	DT	H2'	H	2.276	0.002	1
166	1	22	DT	H2''	H	2.466	0.005	1
167	1	22	DT	H3'	H	4.844	0.002	1
168	1	22	DT	H6	H	7.826	0.005	1
169	1	22	DT	H71	H	1.961	0.002	1
170	1	22	DT	H72	H	1.961	0.002	1
171	1	22	DT	H73	H	1.961	0.002	1
172	1	22	DT	C6	C	140.030		1
173	1	23	DT	H1'	H	5.743	0.004	1
174	1	23	DT	H2'	H	1.185	0.003	1
175	1	23	DT	H2''	H	1.779	0.001	1
176	1	23	DT	H3'	H	4.591	0.002	1
177	1	23	DT	H6	H	7.182	0.002	1
178	1	23	DT	H71	H	1.552	0.005	1
179	1	23	DT	H72	H	1.552	0.005	1
180	1	23	DT	H73	H	1.552	0.005	1
181	1	23	DT	C6	C	138.645		1
182	1	24	DA	H1'	H	5.789	0.003	1
183	1	24	DA	H2	H	7.524	0.002	1
184	1	24	DA	H2'	H	2.691	0.008	1
185	1	24	DA	H2''	H	2.703	0.004	1
186	1	24	DA	H3'	H	4.924	0.001	1
187	1	24	DA	H8	H	7.856	0.002	1
188	1	24	DA	C2	C	155.256		1
189	1	24	DA	C8	C	141.215		1
190	1	25	DG	H1	H	11.040	0.003	1
191	1	25	DG	H1'	H	6.023	0.003	1
192	1	25	DG	H2'	H	3.318	0.004	1
193	1	25	DG	H2''	H	2.920	0.001	1
194	1	25	DG	H3'	H	4.889	0.002	1
195	1	25	DG	H8	H	7.348	0.002	1
196	1	25	DG	C8	C	142.110		1
197	1	26	DG	H1	H	12.027	0.004	1
198	1	26	DG	H1'	H	5.832	0.003	1
199	1	26	DG	H2'	H	2.488	0.004	1
200	1	26	DG	H2''	H	2.751	0.004	1
201	1	26	DG	H3'	H	5.045	0.002	1
202	1	26	DG	H8	H	7.826	0.002	1
203	1	26	DG	C8	C	138.325		1
204	1	27	DG	H1	H	10.972	0.003	1
205	1	27	DG	H1'	H	6.038	0.003	1
206	1	27	DG	H2'	H	2.723	0.003	1
207	1	27	DG	H2''	H	2.469	0.004	1
208	1	27	DG	H3'	H	4.945	0.006	1
209	1	27	DG	H8	H	7.849	0.003	1
210	1	27	DG	C8	C	138.109		1
211	1	28	DT	H1'	H	6.453	0.004	1
212	1	28	DT	H2'	H	2.329	0.003	1
213	1	28	DT	H2''	H	2.592	0.002	1
214	1	28	DT	H3'	H	4.962	0.005	1
215	1	28	DT	H6	H	7.692	0.003	1
216	1	28	DT	H71	H	1.751	0.002	1
217	1	28	DT	H72	H	1.751	0.002	1
218	1	28	DT	H73	H	1.751	0.002	1
219	1	28	DT	C6	C	140.475		1
220	1	29	DT	H1'	H	6.489	0.003	1
221	1	29	DT	H2'	H	2.258	0.001	1
222	1	29	DT	H2''	H	2.416	0.004	1
223	1	29	DT	H3'	H	4.811	0.004	1
224	1	29	DT	H6	H	7.841	0.003	1
225	1	29	DT	H71	H	2.079	0.001	1
226	1	29	DT	H72	H	2.079	0.001	1
227	1	29	DT	H73	H	2.079	0.001	1
228	1	29	DT	C6	C	139.600		1
229	1	30	A1H3G	H1	H	14.340	0.003	1
230	1	30	A1H3G	H1'	H	5.359	0.002	1
231	1	30	A1H3G	H2	H	7.180	0.003	1
232	1	30	A1H3G	H2'	H	2.031	0.003	1
233	1	30	A1H3G	H2''	H	2.423	0.003	1
234	1	30	A1H3G	H3'	H	4.783	0.001	1
235	1	30	A1H3G	H8	H	7.989	0.002	1
236	1	30	A1H3G	H61	H	8.728	0.004	1
237	1	30	A1H3G	H62	H	11.466	0.003	1
238	1	30	A1H3G	C2	C	145.981		1
239	1	30	A1H3G	C8	C	143.484		1
240	1	31	DG	H1	H	10.948	0.004	1
241	1	31	DG	H1'	H	6.215	0.002	1
242	1	31	DG	H2'	H	3.680	0.003	1
243	1	31	DG	H2''	H	3.188	0.003	1
244	1	31	DG	H3'	H	4.972	0.0	1
245	1	31	DG	H8	H	7.152	0.002	1
246	1	31	DG	C8	C	141.664		1
247	1	32	DG	H1	H	11.176	0.004	1
248	1	32	DG	H1'	H	5.994	0.003	1
249	1	32	DG	H2'	H	2.732	0.003	1
250	1	32	DG	H2''	H	2.542	0.002	1
251	1	32	DG	H3'	H	5.111	0.005	1
252	1	32	DG	H8	H	7.407	0.004	1
253	1	32	DG	C8	C	140.738		1
254	1	33	DG	H1	H	11.740	0.004	1
255	1	33	DG	H1'	H	6.178	0.005	1
256	1	33	DG	H2'	H	2.617	0.006	1
257	1	33	DG	H2''	H	2.290	0.002	1
258	1	33	DG	H3'	H	4.708		1
259	1	33	DG	H8	H	8.088	0.001	1
260	1	33	DG	C8	C	139.066		1

Release date

2024-02-18

Citation

A pH-Responsive Topological Switch Based on a DNA Quadruplex-Duplex Hybrid
Vianney, Y.M., Jana, J., Weisz, K.
Chemistry (2024), e202400722-e202400722, PubMed 38497675 , DOI 10.1002/chem.202400722 , Abstract

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Concentration
1	DNA (33-MER)	natural abundance	0.9 mM
2	DNA (33-MER)	[U 10%-15N]-Ade	0.28 mM
3	DNA (33-MER)	[U 10%-15N]-Gua	0.2 mM

#	Name	Isotope labeling	Concentration
1	DNA (33-MER)	natural abundance	0.9 mM
2	DNA (33-MER)	[U 10%-15N]-Ade	0.28 mM
3	DNA (33-MER)	[U 10%-15N]-Gua	0.2 mM

#	Name	Isotope labeling	Concentration
1	DNA (33-MER)	natural abundance	0.9 mM
2	DNA (33-MER)	[U 10%-15N]-Ade	0.28 mM
3	DNA (33-MER)	[U 10%-15N]-Gua	0.2 mM

#	Name	Isotope labeling	Concentration
1	DNA (33-MER)	natural abundance	0.9 mM
2	DNA (33-MER)	[U 10%-15N]-Ade	0.28 mM
3	DNA (33-MER)	[U 10%-15N]-Gua	0.2 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34895_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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	30	A1H3G	2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1)	Assigned chemical shifts

Content subtype: bmr34895_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	260		100.0 (chain: 1, length: 33)
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: 33, Sequence coverage: 100.0%

--------10--------20--------30---
GGGCGCGAAGCATTCGCGGGGTTAGGGTTXGGG
|||||||||||||||||||||||||||||||||
GGGCGCGAAGCATTCGCGGGGTTAGGGTTXGGG

Total number of assignments
- ¹H chemical shifts: 222
- ¹³C chemical shifts: 38

Completeness of assignments

Entity_assemble_ID: 1

Excluded Comp_ID in statistics

Comp_index_ID	Comp_ID
30	A1H3G

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	DG	C8	141.404
2	DG	C8	138.134
3	DG	C8	138.719
4	DC	C6	143.027
5	DG	C8	138.126
6	DC	C6	142.638
7	DG	C8	138.155
8	DA	C2	154.456
8	DA	C8	141.021
9	DA	C2	154.996
9	DA	C8	139.901
10	DG	C8	138.99
11	DC	C6	143.631
12	DA	C2	155.385
12	DA	C8	143.105
13	DT	C6	139.368
14	DT	C6	139.837
15	DC	C6	143.68
16	DG	C8	138.127
17	DC	C6	142.793
18	DG	C8	139.86
19	DG	C8	141.41
20	DG	C8	140.662
21	DG	C8	138.151
22	DT	C6	140.03
23	DT	C6	138.645
24	DA	C2	155.256
24	DA	C8	141.215
25	DG	C8	142.11
26	DG	C8	138.325
27	DG	C8	138.109
28	DT	C6	140.475
29	DT	C6	139.6
31	DG	C8	141.664
32	DG	C8	140.738
33	DG	C8	139.066

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	304	201	66.1

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	224	128	57.1

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	80	73	91.2

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	0	0.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	25	100.0

Histogram of normalized assigned chemical shifts

Keywords DNA, G-quadruplex, Quadruplex-duplex hybrid, acidic pH, antiparallel

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BMRB: 34895

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail