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BMRB: 27961

6Y3I

NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0402

Authors

Fuehrer, S., Zeindl, R., Tollinger, M.

Assembly

Cor a 1.0402

Entity

1. Cor a 1.0402 (polymer, Thiol state: all free), 160 monomers, 17379.53 Da Detail

GVFSYEDEAT SVIPPARLFK SFVLDADNLI PKVAPQHFTG AENLEGNGGP GTIKKITFAE GSEFKYMKHK VEEIDHANFK YCYSIIEGGP LGHTLEKISY EIKMAAAPHG GGSILKITSK YHTKGNASIS EEEIKAGKEK AAGLFKAVEA YLLAHPDTYC

Formula weight

17379.53 Da

Source organism

Corylus avellana

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 89.5 %, Completeness (bb): 94.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.5 % (1645 of 1838)	88.2 % (839 of 951)	90.5 % (660 of 729)	92.4 % (146 of 158)
Backbone	94.1 % (888 of 944)	93.0 % (305 of 328)	95.5 % (443 of 464)	92.1 % (140 of 152)
Sidechain	86.2 % (895 of 1038)	85.7 % (534 of 623)	86.8 % (355 of 409)	100.0 % (6 of 6)
Aromatic	68.6 % (118 of 172)	68.6 % (59 of 86)	68.6 % (59 of 86)
Methyl	95.2 % (158 of 166)	95.2 % (79 of 83)	95.2 % (79 of 83)

1. Cor a 1.0402

GVFSYEDEAT SVIPPARLFK SFVLDADNLI PKVAPQHFTG AENLEGNGGP GTIKKITFAE GSEFKYMKHK VEEIDHANFK YCYSIIEGGP LGHTLEKISY EIKMAAAPHG GGSILKITSK YHTKGNASIS EEEIKAGKEK AAGLFKAVEA YLLAHPDTYC

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
4	Cor a 1.0402	[U-99% 15N]		0.5 mM
5	sodium phosphate	natural abundance		20 mM
6	DTT	natural abundance		2 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6Y3I, Strand ID: A Detail

Release date

2019-06-26

Citation

NMR resonance assignments of the four isoforms of the hazelnut allergen Cor a 1.04
Fuehrer, S., Zeindl, R., Tollinger, M.
Biomol. NMR Assign. (2019), 14, 45-49, PubMed 31691092 , DOI 10.1007/s12104-019-09918-6 , Abstract

Entries sharing articles BMRB: 3 entries Detail

  BMRB: 28016 released on 2019-09-12
    Title NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0404
  BMRB: 27967 released on 2019-07-04
    Title NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0403
  BMRB: 27965 released on 2019-06-30
    Title NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0401

Related entities 1. Cor a 1.0402, : 1 : 1 : 197 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
4	Cor a 1.0402	[U-99% 15N]		0.5 mM
5	sodium phosphate	natural abundance		20 mM
6	DTT	natural abundance		2 mM

2 2D 1H-15N HSQC NH2 only

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
4	Cor a 1.0402	[U-99% 15N]		0.5 mM
5	sodium phosphate	natural abundance		20 mM
6	DTT	natural abundance		2 mM

3 2D 1H-13C HSQC

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

4 2D 1H-13C HSQC aromatic

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

5 3D HNCO

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

6 3D HN(CA)CO

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

7 3D HNCACB

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

8 3D CBCA(CO)NH

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

9 3D HCCH-TOCSY

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

10 3D 1H-15N TOCSY

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
4	Cor a 1.0402	[U-99% 15N]		0.5 mM
5	sodium phosphate	natural abundance		20 mM
6	DTT	natural abundance		2 mM

11 3D (H)CC(CO)NH-TOCSY

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

12 3D 1H-15N NOESY

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
4	Cor a 1.0402	[U-99% 15N]		0.5 mM
5	sodium phosphate	natural abundance		20 mM
6	DTT	natural abundance		2 mM

13 3D 1H-13C NOESY

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

14 3D 1H-13C NOESY aromatic

Instrument

Agilent DD2 - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Type	Concentration
1	Cor a 1.0402	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM
3	DTT	natural abundance		2 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr27961_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: bmr27961_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1819		96.3 (chain: 1, length: 160)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 160, Sequence coverage: 96.3%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GVFSYEDEATSVIPPARLFKSFVLDADNLIPKVAPQHFTGAENLEGNGGPGTIKKITFAEGSEFKYMKHKVEEIDHANFKYCYSIIEGGPLGHTLEKISY
||||||||||||| |||||||||||||||||||||||||||||||||||||||||| ||| |||  |||||||||||||||||||||| |||||||||||
GVFSYEDEATSVI.PARLFKSFVLDADNLIPKVAPQHFTGAENLEGNGGPGTIKKI.FAE.SEF..MKHKVEEIDHANFKYCYSIIEG.PLGHTLEKISY

-------110-------120-------130-------140-------150-------160
EIKMAAAPHGGGSILKITSKYHTKGNASISEEEIKAGKEKAAGLFKAVEAYLLAHPDTYC
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
EIKMAAAPHGGGSILKITSKYHTKGNASISEEEIKAGKEKAAGLFKAVEAYLLAHPDTYC

Total number of assignments
- ¹H chemical shifts: 998
- ¹³C chemical shifts: 665
- ¹⁵N chemical shifts: 156

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
28	ASN	CG	176.436
36	GLN	CD	181.237
43	ASN	CG	174.991
47	ASN	CG	177.735
76	HIS	ND1	227.083
76	HIS	NE2	166.651
93	HIS	ND1	215.27
93	HIS	NE2	166.976
109	HIS	ND1	208.913
109	HIS	NE2	170.374
122	HIS	ND1	204.432
122	HIS	NE2	190.843
126	ASN	CG	177.783
155	HIS	ND1	171.451
155	HIS	NE2	176.894

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	951	840	88.3
¹³C chemical shifts	729	660	90.5
¹⁵N chemical shifts	159	146	91.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	328	304	92.7
¹³C chemical shifts	320	305	95.3
¹⁵N chemical shifts	152	139	91.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	623	536	86.0
¹³C chemical shifts	409	355	86.8
¹⁵N chemical shifts	7	7	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	85	79	92.9
¹³C chemical shifts	85	79	92.9

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	61	70.9
¹³C chemical shifts	86	59	68.6

Redox state of CYS
Peptide bond of PRO
Tautomeric state of HIS
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