BMRBj - BMREntryMaster

Found 1 Document (0.764 seconds)

BMRB: 34383

7MXL

Solution structure of birch pollen allergen Bet v 1a

Authors

Schweimer, K.

Assembly

Betv1a

Entity

1. Betv1a (polymer, Thiol state: not present), 159 monomers, 17439.39 Da Detail

GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP GTIKKISFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY LLAHSDAYN

Formula weight

17439.39 Da

Source organism

Betula pendula

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.4 %, Completeness (bb): 98.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.4 % (1697 of 1836)	92.2 % (877 of 951)	92.4 % (668 of 723)	93.8 % (152 of 162)
Backbone	98.2 % (921 of 938)	99.4 % (322 of 324)	97.0 % (449 of 463)	99.3 % (150 of 151)
Sidechain	88.1 % (919 of 1043)	88.5 % (555 of 627)	89.4 % (362 of 405)	18.2 % (2 of 11)
Aromatic	65.1 % (99 of 152)	72.4 % (55 of 76)	57.9 % (44 of 76)
Methyl	98.3 % (173 of 176)	97.7 % (86 of 88)	98.9 % (87 of 88)

1. entity 1

GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP GTIKKISFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY LLAHSDAYN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.33 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.33 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.16 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.1 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6R3C, Strand ID: A Detail

Release date

2019-09-25

Citation

Identification of a natural ligand of the hazel allergen Cor a 1
Jacob, T., von Loetzen, C.S., Reuter, A., Lacher, U., Schiller, D., Schobert, R., Mahler, V., Vieths, S., Rosch, P., Schweimer, K., Wohrl, B.M.
Sci. Rep. (2019), 9, 8714-8714, PubMed 31213622 , DOI 10.1038/s41598-019-44999-2 , Abstract

Related entities 1. Betv1a, : 1 : 12 : 2 : 13 : 176 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

4 3D HNCO

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

5 3D HNCA

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

7 3D 1H-15N NOESY

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

8 3D CCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

10 3D C(CO)NH

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

11 3D HBHA(CO)NH

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

12 3D HNCACB

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

13 3D CBCA(CO)NH

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

14 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceII - 800 MHz TCI cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	Betv1a	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	0.05 mM
3	sodium phosphate	natural abundance	0.05 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34383_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: bmr34383_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1810		99.4 (chain: 1, length: 159)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 159, Sequence coverage: 99.4%
- Total number of assignments
  - ¹H chemical shifts: 1013
  - ¹³C chemical shifts: 646
  - ¹⁵N chemical shifts: 151
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	951	843	88.6
¹³C chemical shifts	723	646	89.3
¹⁵N chemical shifts	165	151	91.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	324	317	97.8
¹³C chemical shifts	318	298	93.7
¹⁵N chemical shifts	151	149	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	627	526	83.9
¹³C chemical shifts	405	348	85.9
¹⁵N chemical shifts	14	2	14.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	89	85	95.5
¹³C chemical shifts	89	86	96.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	76	52	68.4
¹³C chemical shifts	76	42	55.3

Keywords ALLERGEN, Bet v 1, birch pollen allergen

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Found 1 Document (0.764 seconds)

BMRB: 34383

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Betv1a, : 1 : 12 : 2 : 13 : 176 entities Detail

Experiments performed 14 experiments Detail

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Chemical shift validation 3 contents Detail