BMRB Entry 28114

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR28114

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: AILVproS stereospecific methyl chemical shift assignments of HLA-A01:01, a human class I major histocompatibility complex heavy chain, bound to NRASQ61K neoepitope and human beta-2 microglobulin*

Deposition date: 2020-04-16 Original release date: 2020-05-15

Authors: McShan, Andrew; Sgourakis, Nikolaos

Citation: McShan, Andrew; Sgourakis, Nikolaos. "AILVproS stereospecific methyl chemical shift assignments of HLA-A*01:01, a human class I major histocompatibility complex heavy chain, bound to NRASQ61K neoepitope and human beta-2 microglobulin" The BMRB entry is the only known published source for the data..

Assembly members:
HLA-A-01-01, polymer, 280 residues, Formula weight is not available
beta-2_microglobulin, polymer, 100 residues, Formula weight is not available
NRASQ61K, polymer, 10 residues, Formula weight is not available

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):
HLA-A-01-01: GSHSMRYFFTSVSRPGRGEP RFIAVGYVDDTQFVRFDSDA ASQKMEPRAPWIEQEGPEYW DQETRNMKAHSQTDRANLGT LRGYYNQSEDGSHTIQIMYG CDVGPDGRFLRGYRQDAYDG KDYIALNEDLRSWTAADMAA QITKRKWEAVHAAEQRRVYL EGRCVDGLRRYLENGKETLQ RTDPPKTHMTHHPISDHEAT LRCWALGFYPAEITLTWQRD GEDQTQDTELVETRPAGDGT FQKWAAVVVPSGEEQRYTCH VQHEGLPKPLTLRWELSSQP
beta-2_microglobulin: MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM
NRASQ61K: ILDTAGKEEY

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	89
1H chemical shifts	267

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HLA-A*01:01	1
2	hb2m	2
3	NRASQ61K	3

Entities:

Entity 1, HLA-A*01:01 280 residues - Formula weight is not available

1	GLY	SER	HIS	SER	MET	ARG	TYR	PHE	PHE	THR
2	SER	VAL	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
3	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
4	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
5	ALA	SER	GLN	LYS	MET	GLU	PRO	ARG	ALA	PRO
6	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
7	ASP	GLN	GLU	THR	ARG	ASN	MET	LYS	ALA	HIS
8	SER	GLN	THR	ASP	ARG	ALA	ASN	LEU	GLY	THR
9	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ASP
10	GLY	SER	HIS	THR	ILE	GLN	ILE	MET	TYR	GLY
11	CYS	ASP	VAL	GLY	PRO	ASP	GLY	ARG	PHE	LEU
12	ARG	GLY	TYR	ARG	GLN	ASP	ALA	TYR	ASP	GLY
13	LYS	ASP	TYR	ILE	ALA	LEU	ASN	GLU	ASP	LEU
14	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
15	GLN	ILE	THR	LYS	ARG	LYS	TRP	GLU	ALA	VAL
16	HIS	ALA	ALA	GLU	GLN	ARG	ARG	VAL	TYR	LEU
17	GLU	GLY	ARG	CYS	VAL	ASP	GLY	LEU	ARG	ARG
18	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN
19	ARG	THR	ASP	PRO	PRO	LYS	THR	HIS	MET	THR
20	HIS	HIS	PRO	ILE	SER	ASP	HIS	GLU	ALA	THR
21	LEU	ARG	CYS	TRP	ALA	LEU	GLY	PHE	TYR	PRO
22	ALA	GLU	ILE	THR	LEU	THR	TRP	GLN	ARG	ASP
23	GLY	GLU	ASP	GLN	THR	GLN	ASP	THR	GLU	LEU
24	VAL	GLU	THR	ARG	PRO	ALA	GLY	ASP	GLY	THR
25	PHE	GLN	LYS	TRP	ALA	ALA	VAL	VAL	VAL	PRO
26	SER	GLY	GLU	GLU	GLN	ARG	TYR	THR	CYS	HIS
27	VAL	GLN	HIS	GLU	GLY	LEU	PRO	LYS	PRO	LEU
28	THR	LEU	ARG	TRP	GLU	LEU	SER	SER	GLN	PRO

Entity 2, hb2m 100 residues - Formula weight is not available

1	MET	ILE	GLN	ARG	THR	PRO	LYS	ILE	GLN	VAL
2	TYR	SER	ARG	HIS	PRO	ALA	GLU	ASN	GLY	LYS
3	SER	ASN	PHE	LEU	ASN	CYS	TYR	VAL	SER	GLY
4	PHE	HIS	PRO	SER	ASP	ILE	GLU	VAL	ASP	LEU
5	LEU	LYS	ASN	GLY	GLU	ARG	ILE	GLU	LYS	VAL
6	GLU	HIS	SER	ASP	LEU	SER	PHE	SER	LYS	ASP
7	TRP	SER	PHE	TYR	LEU	LEU	TYR	TYR	THR	GLU
8	PHE	THR	PRO	THR	GLU	LYS	ASP	GLU	TYR	ALA
9	CYS	ARG	VAL	ASN	HIS	VAL	THR	LEU	SER	GLN
10	PRO	LYS	ILE	VAL	LYS	TRP	ASP	ARG	ASP	MET

Entity 3, NRASQ61K 10 residues - Formula weight is not available

1

ILE

LEU

ASP

THR

ALA

GLY

LYS

GLU

TYR

Samples:

sample_1: HLA-A*01:01, [U-15N] AILV methyl, 500 uM; NRASQ61K 500 uM; beta-2 microglobulin 500 uM; NaCl 50 mM; sodium phosphate 20 mM

sample_2: HLA-A*01:01, [U-15N] ILVproS, 500 uM; NRASQ61K 500 uM; beta-2 microglobulin 500 uM; NaCl 50 mM; sodium phosphate 20 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HMQC	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1

Software:

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

SPARKY, Goddard - data analysis

NMR spectrometers:

Bruker Avance III HD 800 MHz
Bruker Avance III HD 750 MHz

1	GLY	SER	HIS	SER	MET	ARG	TYR	PHE	PHE	THR
2	SER	VAL	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
3	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
4	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
5	ALA	SER	GLN	LYS	MET	GLU	PRO	ARG	ALA	PRO
6	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
7	ASP	GLN	GLU	THR	ARG	ASN	MET	LYS	ALA	HIS
8	SER	GLN	THR	ASP	ARG	ALA	ASN	LEU	GLY	THR
9	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ASP
10	GLY	SER	HIS	THR	ILE	GLN	ILE	MET	TYR	GLY
11	CYS	ASP	VAL	GLY	PRO	ASP	GLY	ARG	PHE	LEU
12	ARG	GLY	TYR	ARG	GLN	ASP	ALA	TYR	ASP	GLY
13	LYS	ASP	TYR	ILE	ALA	LEU	ASN	GLU	ASP	LEU
14	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
15	GLN	ILE	THR	LYS	ARG	LYS	TRP	GLU	ALA	VAL
16	HIS	ALA	ALA	GLU	GLN	ARG	ARG	VAL	TYR	LEU
17	GLU	GLY	ARG	CYS	VAL	ASP	GLY	LEU	ARG	ARG
18	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN
19	ARG	THR	ASP	PRO	PRO	LYS	THR	HIS	MET	THR
20	HIS	HIS	PRO	ILE	SER	ASP	HIS	GLU	ALA	THR
21	LEU	ARG	CYS	TRP	ALA	LEU	GLY	PHE	TYR	PRO
22	ALA	GLU	ILE	THR	LEU	THR	TRP	GLN	ARG	ASP
23	GLY	GLU	ASP	GLN	THR	GLN	ASP	THR	GLU	LEU
24	VAL	GLU	THR	ARG	PRO	ALA	GLY	ASP	GLY	THR
25	PHE	GLN	LYS	TRP	ALA	ALA	VAL	VAL	VAL	PRO
26	SER	GLY	GLU	GLU	GLN	ARG	TYR	THR	CYS	HIS
27	VAL	GLN	HIS	GLU	GLY	LEU	PRO	LYS	PRO	LEU
28	THR	LEU	ARG	TRP	GLU	LEU	SER	SER	GLN	PRO

1	MET	ILE	GLN	ARG	THR	PRO	LYS	ILE	GLN	VAL
2	TYR	SER	ARG	HIS	PRO	ALA	GLU	ASN	GLY	LYS
3	SER	ASN	PHE	LEU	ASN	CYS	TYR	VAL	SER	GLY
4	PHE	HIS	PRO	SER	ASP	ILE	GLU	VAL	ASP	LEU
5	LEU	LYS	ASN	GLY	GLU	ARG	ILE	GLU	LYS	VAL
6	GLU	HIS	SER	ASP	LEU	SER	PHE	SER	LYS	ASP
7	TRP	SER	PHE	TYR	LEU	LEU	TYR	TYR	THR	GLU
8	PHE	THR	PRO	THR	GLU	LYS	ASP	GLU	TYR	ALA
9	CYS	ARG	VAL	ASN	HIS	VAL	THR	LEU	SER	GLN
10	PRO	LYS	ILE	VAL	LYS	TRP	ASP	ARG	ASP	MET

1	GLY	SER	HIS	SER	MET	ARG	TYR	PHE	PHE	THR
2	SER	VAL	SER	ARG	PRO	GLY	ARG	GLY	GLU	PRO
3	ARG	PHE	ILE	ALA	VAL	GLY	TYR	VAL	ASP	ASP
4	THR	GLN	PHE	VAL	ARG	PHE	ASP	SER	ASP	ALA
5	ALA	SER	GLN	LYS	MET	GLU	PRO	ARG	ALA	PRO
6	TRP	ILE	GLU	GLN	GLU	GLY	PRO	GLU	TYR	TRP
7	ASP	GLN	GLU	THR	ARG	ASN	MET	LYS	ALA	HIS
8	SER	GLN	THR	ASP	ARG	ALA	ASN	LEU	GLY	THR
9	LEU	ARG	GLY	TYR	TYR	ASN	GLN	SER	GLU	ASP
10	GLY	SER	HIS	THR	ILE	GLN	ILE	MET	TYR	GLY
11	CYS	ASP	VAL	GLY	PRO	ASP	GLY	ARG	PHE	LEU
12	ARG	GLY	TYR	ARG	GLN	ASP	ALA	TYR	ASP	GLY
13	LYS	ASP	TYR	ILE	ALA	LEU	ASN	GLU	ASP	LEU
14	ARG	SER	TRP	THR	ALA	ALA	ASP	MET	ALA	ALA
15	GLN	ILE	THR	LYS	ARG	LYS	TRP	GLU	ALA	VAL
16	HIS	ALA	ALA	GLU	GLN	ARG	ARG	VAL	TYR	LEU
17	GLU	GLY	ARG	CYS	VAL	ASP	GLY	LEU	ARG	ARG
18	TYR	LEU	GLU	ASN	GLY	LYS	GLU	THR	LEU	GLN
19	ARG	THR	ASP	PRO	PRO	LYS	THR	HIS	MET	THR
20	HIS	HIS	PRO	ILE	SER	ASP	HIS	GLU	ALA	THR
21	LEU	ARG	CYS	TRP	ALA	LEU	GLY	PHE	TYR	PRO
22	ALA	GLU	ILE	THR	LEU	THR	TRP	GLN	ARG	ASP
23	GLY	GLU	ASP	GLN	THR	GLN	ASP	THR	GLU	LEU
24	VAL	GLU	THR	ARG	PRO	ALA	GLY	ASP	GLY	THR
25	PHE	GLN	LYS	TRP	ALA	ALA	VAL	VAL	VAL	PRO
26	SER	GLY	GLU	GLU	GLN	ARG	TYR	THR	CYS	HIS
27	VAL	GLN	HIS	GLU	GLY	LEU	PRO	LYS	PRO	LEU
28	THR	LEU	ARG	TRP	GLU	LEU	SER	SER	GLN	PRO

1	MET	ILE	GLN	ARG	THR	PRO	LYS	ILE	GLN	VAL
2	TYR	SER	ARG	HIS	PRO	ALA	GLU	ASN	GLY	LYS
3	SER	ASN	PHE	LEU	ASN	CYS	TYR	VAL	SER	GLY
4	PHE	HIS	PRO	SER	ASP	ILE	GLU	VAL	ASP	LEU
5	LEU	LYS	ASN	GLY	GLU	ARG	ILE	GLU	LYS	VAL
6	GLU	HIS	SER	ASP	LEU	SER	PHE	SER	LYS	ASP
7	TRP	SER	PHE	TYR	LEU	LEU	TYR	TYR	THR	GLU
8	PHE	THR	PRO	THR	GLU	LYS	ASP	GLU	TYR	ALA
9	CYS	ARG	VAL	ASN	HIS	VAL	THR	LEU	SER	GLN
10	PRO	LYS	ILE	VAL	LYS	TRP	ASP	ARG	ASP	MET