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BMRB: 27967

6Y3K

NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0403

Authors

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

Assembly

Cor a 1.0403

Entity

1. Cor a 1.0403 (polymer, Thiol state: all free), 160 monomers, 17395.60 Da Detail

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

Formula weight

17395.6 Da

Source organism

Corylus avellana

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 91.9 %, Completeness (bb): 94.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.9 % (1690 of 1838)	91.3 % (868 of 951)	92.5 % (674 of 729)	93.7 % (148 of 158)
Backbone	94.7 % (894 of 944)	93.3 % (306 of 328)	96.1 % (446 of 464)	93.4 % (142 of 152)
Sidechain	90.0 % (934 of 1038)	90.2 % (562 of 623)	89.5 % (366 of 409)	100.0 % (6 of 6)
Aromatic	75.6 % (130 of 172)	75.6 % (65 of 86)	75.6 % (65 of 86)
Methyl	97.0 % (161 of 166)	98.8 % (82 of 83)	95.2 % (79 of 83)

1. Cor a 1.0403

GVFCYEDEAT 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 1.0403	[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 1.0403	[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: 6Y3K, Strand ID: A Detail

Release date

2019-07-04

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

Related entities 1. Cor a 1.0403, : 1 : 1 : 200 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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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 1.0403	[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	bmr27967_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: bmr27967_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1832		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
GVFCYEDEATSVIPPARLFKSFVLDADNLIPKVAPQHFTGAENLEGNGGPGTIKKITFAEGSEFKYMKHKVEEIDHANFKYCYSIIEGGPLGHTLEKISY
||||||||||||| |||||||||||||||||||||||||||||||||||||||||| |||  || ||||||||||||||||||||||| |||||||||||
GVFCYEDEATSVI.PARLFKSFVLDADNLIPKVAPQHFTGAENLEGNGGPGTIKKI.FAE..EF.YMKHKVEEIDHANFKYCYSIIEG.PLGHTLEKISY

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

Total number of assignments
- ¹H chemical shifts: 1011
- ¹³C chemical shifts: 666
- ¹⁵N chemical shifts: 155

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
17	ARG	NE	85.965
28	ASN	CG	176.488
36	GLN	CD	181.243
43	ASN	CG	175.065
47	ASN	CG	177.789
76	HIS	ND1	227.803
76	HIS	NE2	166.629
78	ASN	CG	177.431
93	HIS	ND1	218.699
93	HIS	NE2	167.172
109	HIS	ND1	213.074
109	HIS	NE2	171.122
122	HIS	ND1	204.402
122	HIS	NE2	191.19
126	ASN	CG	177.842
155	HIS	ND1	173.941
155	HIS	NE2	182.45

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	951	847	89.1
¹³C chemical shifts	729	660	90.5
¹⁵N chemical shifts	158	144	91.1

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	328	298	90.9
¹³C chemical shifts	320	302	94.4
¹⁵N chemical shifts	152	138	90.8

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	623	549	88.1
¹³C chemical shifts	409	358	87.5
¹⁵N chemical shifts	6	6	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	85	82	96.5
¹³C chemical shifts	85	79	92.9

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	60	69.8
¹³C chemical shifts	86	60	69.8

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