BMRB Entry 25968

Name: NMR resonance assignments of the apple allergen Mal d 1.0101
Published: 2016-07-21

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PDB ID: 5mmu
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25968
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR resonance assignments of the apple allergen Mal d 1.0101 PubMed: 27165578

Deposition date: 2016-02-01 Original release date: 2016-07-21

Authors: Ahammer, Linda; Tollinger, Martin; Grutsch, Sarina

Citation: Ahammer, Linda; Grutsch, Sarina; Tollinger, Martin. "NMR resonance assignments of the major apple allergen Mal d 1" Biomol. NMR Assignments 10, 287-290 (2016).

Assembly members:
Mal_d_1.0101, polymer, 158 residues, Formula weight is not available

Natural source: Common Name: apple Taxonomy ID: 3750 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Malus domestica

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
Mal_d_1.0101: GVYTFENEFTSEIPPSRLFK AFVLDADNLIPKIAPQAIKQ AEILEGNGGPGTIKKITFGE GSQYGYVKHRIDSIDEASYS YSYTLIEGDALTDTIEKISY ETKLVACGSGSTIKSISHYH TKGNIEIKEEHVKVGKEKAH GLFKLIESYLKDHPDAYN

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	614
15N chemical shifts	152
1H chemical shifts	914

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Mal d 1.0101	1

Entities:

Entity 1, Mal d 1.0101 158 residues - Formula weight is not available

1

GLY

VAL

TYR

THR

PHE

GLU

ASN

GLU

PHE

THR

2

SER

GLU

ILE

PRO

SER

ARG

LEU

PHE

LYS

3

ALA

PHE

VAL

LEU

ASP

ALA

ASP

ASN

LEU

ILE

4

PRO

LYS

ILE

ALA

PRO

GLN

ALA

ILE

LYS

GLN

5

ALA

GLU

ILE

LEU

GLU

GLY

ASN

GLY

PRO

6

GLY

THR

ILE

LYS

ILE

THR

PHE

GLY

GLU

7

GLY

SER

GLN

TYR

GLY

TYR

VAL

LYS

HIS

ARG

8

ILE

ASP

SER

ILE

ASP

GLU

ALA

SER

TYR

SER

9

TYR

SER

TYR

THR

LEU

ILE

GLU

GLY

ASP

ALA

10

LEU

THR

ASP

THR

ILE

GLU

LYS

ILE

SER

TYR

11

GLU

THR

LYS

LEU

VAL

ALA

CYS

GLY

SER

GLY

12

SER

THR

ILE

LYS

SER

ILE

SER

HIS

TYR

HIS

13

THR

LYS

GLY

ASN

ILE

GLU

ILE

LYS

GLU

14

HIS

VAL

LYS

VAL

GLY

LYS

GLU

LYS

ALA

HIS

15

GLY

LEU

PHE

LYS

LEU

ILE

GLU

SER

TYR

LEU

16

LYS

ASP

HIS

PRO

ASP

ALA

TYR

ASN

Samples:

sample_1: Mal d 1.0101, [U-99% 13C; U-99% 15N], 0.65 mM; L-ascorbic acid 9.1 mM; sodium phosphate 10 mM

sample_conditions_1: pH: 6.9; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D (H)CC(CO)NH-TOCSY	sample_1	isotropic	sample_conditions_1
3D H(CCCO)NH-TOCSY	sample_1	isotropic	sample_conditions_1
3D C,C-methylNOESY	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian DD2 500 MHz
Bruker Avance II+ 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts