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BMRB: 50812

8QHI

NMR resonance assignment of the golden kiwi fruit allergen Act c 8.0101

Authors

Zeindl, R., Tollinger, M.

Assembly

Act c 8.0101

Entity

1. Act c 8.0101 (polymer, Thiol state: all free), 158 monomers, 17358.90 Da Detail

GVVTYDMEIP SKVPPVKLYK AFILDGDTLV PKVLPHAIKC VKILEGDGCA GTIKEVTFGE GSHHKCVKQR VDAIDKDNLT YSYTIIEGDV LAEKFESISY HIKIVACPDG GSICKNRSIY TTKGDCKVSE EEIKLGKEKA AEIFKALEAY LLANPDYC

Formula weight

17358.9 Da

Source organism

Actinidia deliciosa

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.8 %, Completeness: 89.2 %, Completeness (bb): 94.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.2 % (1628 of 1826)	87.5 % (826 of 944)	89.9 % (652 of 725)	95.5 % (150 of 157)
Backbone	94.8 % (885 of 934)	93.5 % (300 of 321)	95.5 % (441 of 462)	95.4 % (144 of 151)
Sidechain	85.2 % (884 of 1038)	84.4 % (526 of 623)	86.1 % (352 of 409)	100.0 % (6 of 6)
Aromatic	46.7 % (56 of 120)	56.7 % (34 of 60)	36.7 % (22 of 60)
Methyl	92.3 % (179 of 194)	90.7 % (88 of 97)	93.8 % (91 of 97)

1. entity 1

GVVTYDMEIP SKVPPVKLYK AFILDGDTLV PKVLPHAIKC VKILEGDGCA GTIKEVTFGE GSHHKCVKQR VDAIDKDNLT YSYTIIEGDV LAEKFESISY HIKIVACPDG GSICKNRSIY TTKGDCKVSE EEIKLGKEKA AEIFKALEAY LLANPDYC

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	Act c 8.0101	[U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM

Sample #2

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

#	Name	Isotope labeling	Type	Concentration
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

Release date

2021-03-08

Citation

NMR resonance assignments of the PR-10 allergens Act c 8 and Act d 8 from golden and green kiwifruit
Zeindl, R., Tollinger, M.
Biomol. NMR Assign. (2021), 15, 367-371, PubMed 34106433 , DOI 10.1007/s12104-021-10031-w , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 50811 released on 2021-03-08
Title NMR resonance assignment of the green kiwi fruit allergen Act d 8.0101

Related entities 1. Act c 8.0101, : 1 : 206 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE NEO - 700 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	Act c 8.0101	[U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM

2 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

3 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

4 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

8 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
1	Act c 8.0101	[U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM

9 3D H(CCO)NH-TOCSY

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

10 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

11 3D 1H-15N NOESY

Instrument

Bruker AVANCE NEO - 700 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	Act c 8.0101	[U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		20 mM

12 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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

13 2D (HB)CB(CGCD)HD

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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

14 2D (HB)CB(CGCDCE)HE

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
3	Act c 8.0101	[U-99% 13C; U-99% 15N]		0.5 mM
4	sodium phosphate	natural abundance		20 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50812_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: bmr50812_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1793		97.5 (chain: 1, length: 158)
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: 158, Sequence coverage: 97.5%
- Total number of assignments
  - ¹H chemical shifts: 989
  - ¹³C chemical shifts: 653
  - ¹⁵N chemical shifts: 151
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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