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BMRB: 28016

6Y3L

NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0404

Authors

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

Assembly

Cor a 1.0404

Entity

1. Cor a 1.0404 (polymer, Thiol state: all free), 160 monomers, 17443.62 Da Detail

GVFSYEDEAT SVIPPARLFK SFVLDADNLI PKVAPQHFTS AENLEGNGGP GTIKKITFAE GNEFKYMKHK VEEIDHANFK YCYSIIEGGP LGHTLEKIPY EIKMAAAPHG GGSILKITSK YHTKGNASIN EEEIKAGKEK AAGLFKAVEA YLLAHPDAYC

Formula weight

17443.62 Da

Source organism

Corylus avellana

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 87.4 %, Completeness (bb): 91.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.4 % (1616 of 1848)	86.0 % (824 of 958)	88.2 % (645 of 731)	92.5 % (147 of 159)
Backbone	91.8 % (865 of 942)	90.2 % (294 of 326)	92.9 % (432 of 465)	92.1 % (139 of 151)
Sidechain	84.5 % (888 of 1051)	83.9 % (530 of 632)	85.2 % (350 of 411)	100.0 % (8 of 8)
Aromatic	67.4 % (116 of 172)	68.6 % (59 of 86)	66.3 % (57 of 86)
Methyl	97.0 % (161 of 166)	96.4 % (80 of 83)	97.6 % (81 of 83)

1. Cor a 1.0404

GVFSYEDEAT SVIPPARLFK SFVLDADNLI PKVAPQHFTS AENLEGNGGP GTIKKITFAE GNEFKYMKHK VEEIDHANFK YCYSIIEGGP LGHTLEKIPY EIKMAAAPHG GGSILKITSK YHTKGNASIN EEEIKAGKEK AAGLFKAVEA YLLAHPDAYC

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 1.0404	[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 1.0404	[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: 6Y3L, Strand ID: A Detail

Release date

2019-09-12

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: 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
  BMRB: 27961 released on 2019-06-26
    Title NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0402

Related entities 1. Cor a 1.0404, : 1 : 2 : 197 entities Detail

Experiments performed 13 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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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 1.0404	[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	bmr28016_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: bmr28016_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1742		93.1 (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: 93.1%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GVFSYEDEATSVIPPARLFKSFVLDADNLIPKVAPQHFTSAENLEGNGGPGTIKKITFAEGNEFKYMKHKVEEIDHANFKYCYSIIEGGPLGHTLEKIPY
||||||||||||| ||||||||||||||||||| ||  |||||||||||||||||||    | | ||||||||||||||||||||||| |||||||||||
GVFSYEDEATSVI.PARLFKSFVLDADNLIPKV.PQ..TSAENLEGNGGPGTIKKIT....N.F.YMKHKVEEIDHANFKYCYSIIEG.PLGHTLEKIPY

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

Total number of assignments
- ¹³C chemical shifts: 636
- ¹H chemical shifts: 955
- ¹⁵N chemical shifts: 151

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	176.448
36	GLN	CD	181.223
43	ASN	CG	174.971
47	ASN	CG	177.756
62	ASN	CG	177.154
76	HIS	ND1	227.646
76	HIS	NE2	165.993
78	ASN	CG	177.511
93	HIS	ND1	217.058
93	HIS	NE2	167.243
109	HIS	ND1	210.674
109	HIS	NE2	170.724
122	HIS	ND1	194.279
122	HIS	NE2	202.021
126	ASN	CG	177.219
130	ASN	CG	177.082
155	HIS	ND1	169.571
155	HIS	NE2	176.526

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	731	628	85.9
¹H chemical shifts	958	797	83.2
¹⁵N chemical shifts	160	141	88.1

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	320	289	90.3
¹H chemical shifts	326	284	87.1
¹⁵N chemical shifts	151	132	87.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	411	339	82.5
¹H chemical shifts	632	513	81.2
¹⁵N chemical shifts	9	9	100.0

Methyl group atoms

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

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	86	51	59.3
¹H chemical shifts	86	53	61.6

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