BMRBj - BMREntryMaster

	Total	¹H
All	80.8 % (126 of 156)	80.8 % (126 of 156)
Suger, PO4	91.1 % (102 of 112)	91.1 % (102 of 112)
Nucleobase	54.5 % (24 of 44)	54.5 % (24 of 44)
Aromatic	62.5 % (20 of 32)	62.5 % (20 of 32)
Methyl	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity 1

AGCAATCCXX XXGGATTGCT

Show sample condition

Sample

Solvent system 100% D2O, Pressure 1 atm, Temperature 283 K, pH 6.6, Details 2.9 mM oligomer, 100% D2O

#	Name	Isotope labeling	Type	Concentration
1	oligomer	natural abundance		2.9 mM

Release date

2021-02-02

Citation

Stable Hairpin Structures Formed by Xylose-Based Nucleic Acids
Mattelaer, C.A., Maiti, M., Smets, L., Maiti, M., Schepers, G., Mattelaer, H.P., Rosemeyer, H., Herdewijn, P., Lescrinier, E.
Chembiochem. (2021), 22, 1638-1645, PubMed 33427360 , DOI 10.1002/cbic.202000803 , Abstract

Experiments performed 1 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34587_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	9	XC	[(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate	Assigned chemical shifts
1	10	XC	[(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate	Assigned chemical shifts
1	11	XC	[(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate	Assigned chemical shifts
1	12	XC	[(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate	Assigned chemical shifts

Content subtype: bmr34587_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	252		100.0 (chain: 1, length: 20)
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: 20, Sequence coverage: 100.0%
Total number of assignments
- ¹H chemical shifts: 167
- ¹³C chemical shifts: 85

Completeness of assignments

Entity_assemble_ID: 1

Excluded Comp_ID in statistics

Comp_index_ID	Comp_ID
9	XC
10	XC
11	XC
12	XC

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
1	DA	C1'	84.217
1	DA	C4'	86.686
1	DA	C5'	61.5
1	DA	C8	139.509
2	DG	C1'	81.402
2	DG	C2'	36.546
2	DG	C3'	76.366
2	DG	C4'	84.45
2	DG	C8	135.048
3	DC	C1'	83.393
3	DC	C2'	38.625
3	DC	C3'	76.947
3	DC	C4'	82.927
3	DC	C5	95.465
3	DC	C6	139.516
4	DA	C1'	81.734
4	DA	C2'	37.804
4	DA	C3'	76.957
4	DA	C4'	84.683
5	DA	C1'	81.87
5	DA	C2'	38.39
5	DA	C3'	75.545
5	DA	C4'	84.097
5	DA	C8	138.265
6	DT	C1'	82.107
6	DT	C2'	38.743
6	DT	C4'	82.217
6	DT	C6	135.454
7	DC	C1'	83.535
7	DC	C2'	36.986
7	DC	C3'	73.315
7	DC	C4'	82.691
7	DC	C5	95.934
7	DC	C6	140.914
8	DC	C1'	84.449
8	DC	C3'	74.268
8	DC	C4'	83.16
8	DC	C5	95.815
8	DC	C6	141.234
13	DG	C1'	81.874
13	DG	C4'	84.572
13	DG	C5'	65.292
14	DG	C1'	81.098
14	DG	C2'	37.455
14	DG	C4'	84.492
15	DA	C1'	82.106
15	DA	C2'	38.509
15	DA	C4'	84.713
15	DA	C8	138.578
16	DT	C1'	82.213
16	DT	C2'	36.166
16	DT	C3'	76.243
16	DT	C4'	82.84
16	DT	C6	135.6
17	DT	C1'	82.329
17	DT	C2'	36.28
17	DT	C3'	74.724
17	DT	C4'	82.608
17	DT	C6	136.702
18	DG	C1'	81.38
18	DG	C2'	37.572
18	DG	C3'	75.952
18	DG	C4'	84.073
18	DG	C8	135.298
19	DC	C1'	83.745
19	DC	C2'	37.455
19	DC	C3'	72.964
19	DC	C4'	82.501
19	DC	C5	95.464
19	DC	C6	139.828
20	DT	C1'	83.745
20	DT	C2'	38.447
20	DT	C3'	69.437
20	DT	C4'	84.274
20	DT	C6	137.327

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	156	126	80.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	112	102	91.1

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	24	54.5

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0
¹³C chemical shifts	4	0	0.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	8	66.7

Histogram of normalized assigned chemical shifts

Keywords DNA, chimeric, deoxyxylose nucleic acid

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BMRB: 34587

Sample

Experiments performed 1 experiments Detail

Instrument

Sample

Chemical shift validation 3 contents Detail