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BMRB: 27965

6GQ9

NMR resonance assignments of the hazelnut allergen isoform Cor a 1.0401

Authors

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

Assembly

Cor a 1.0401

Entity

1. Cor a 1.0401 (polymer, Thiol state: all free), 160 monomers, 17449.65 Da Detail

GVFCYEDEAT SVIPPARLFK SFVLDADNLI PKVAPQHFTS AENLEGNGGP GTIKKITFAE GNEFKYMKHK VEEIDHANFK YCYSIIEGGP LGHTLEKISY EIKMAAAPHG GGSILKITSK YHTKGNASIN EEEIKAGKEK AAGLFKAVEA YLLAHPDAYC

Formula weight

17449.65 Da

Source organism

Corylus avellana

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 91.5 %, Completeness (bb): 95.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.5 % (1687 of 1844)	90.3 % (862 of 955)	92.5 % (674 of 729)	94.4 % (151 of 160)
Backbone	95.0 % (897 of 944)	93.9 % (307 of 327)	96.1 % (447 of 465)	94.1 % (143 of 152)
Sidechain	89.3 % (933 of 1045)	88.5 % (556 of 628)	90.2 % (369 of 409)	100.0 % (8 of 8)
Aromatic	71.5 % (123 of 172)	72.1 % (62 of 86)	70.9 % (61 of 86)
Methyl	98.8 % (164 of 166)	98.8 % (82 of 83)	98.8 % (82 of 83)

1. Cor a 1.0401

GVFCYEDEAT SVIPPARLFK SFVLDADNLI PKVAPQHFTS AENLEGNGGP GTIKKITFAE GNEFKYMKHK VEEIDHANFK YCYSIIEGGP LGHTLEKISY 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 1.0401	[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 1.0401	[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: 6Y3H, Strand ID: A Detail

Release date

2019-06-30

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

Related entities 1. Cor a 1.0401, : 1 : 1 : 1 : 196 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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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 1.0401	[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	bmr27965_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: bmr27965_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1854		97.5 (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: 97.5%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GVFCYEDEATSVIPPARLFKSFVLDADNLIPKVAPQHFTSAENLEGNGGPGTIKKITFAEGNEFKYMKHKVEEIDHANFKYCYSIIEGGPLGHTLEKISY
||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| ||| ||||||||||||||||||||||| |||||||||||
GVFCYEDEATSVI.PARLFKSFVLDADNLIPKVAPQHFTSAENLEGNGGPGTIKKITFAE.NEF.YMKHKVEEIDHANFKYCYSIIEG.PLGHTLEKISY

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

Total number of assignments
- ¹H chemical shifts: 1020
- ¹³C chemical shifts: 677
- ¹⁵N chemical shifts: 157

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	176.52
36	GLN	CD	181.224
47	ASN	CG	177.77
76	HIS	ND1	227.814
76	HIS	NE2	166.633
78	ASN	CG	177.434
93	HIS	ND1	219.536
93	HIS	NE2	167.26
109	HIS	ND1	213.583
109	HIS	NE2	171.25
122	HIS	ND1	205.021
122	HIS	NE2	190.776
126	ASN	CG	177.917
130	ASN	CG	176.889
155	HIS	ND1	171.353
155	HIS	NE2	181.715

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	955	856	89.6
¹³C chemical shifts	729	671	92.0
¹⁵N chemical shifts	161	147	91.3

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	327	300	91.7
¹³C chemical shifts	320	303	94.7
¹⁵N chemical shifts	152	138	90.8

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	628	556	88.5
¹³C chemical shifts	409	368	90.0
¹⁵N chemical shifts	9	9	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	82	96.5

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	62	72.1
¹³C chemical shifts	86	61	70.9

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