BMRB: 27632

Backbone amide and AILV methyl chemical shift assignments for HLA-A*01:01, a human class I major histocompatibility molecule heavy chain

Authors

McShan, A., Sgourakis, N.

Assembly

NRASQ61K/HLA-A*01:01/human beta2m

Entity

1. HLA-A*01:01 (polymer, Thiol state: all disulfide bound), 280 monomers, 32273.28 Da Detail

GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG CDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV HAAEQRRVYL EGRCVNGLRR YLENGKETLQ RTDPPKTHMT HHHISDHEAT LRCWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP SGEEQRYTCH VQHEGLPKPL TLRWELSSQP

2. NRAS Q61K peptide (polymer, Thiol state: not present), 10 monomers, 1138.225 Da Detail

ILDTAGKEEY

3. human beta2m (polymer, Thiol state: all disulfide bound), 100 monomers, 11862.21 Da Detail

MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM

Total weight

45273.715 Da

Max. entity weight

32273.28 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 68.7 %, Completeness: 36.7 %, Completeness (bb): 54.9 % Detail

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• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	36.7 % (1679 of 4578)	24.3 % (582 of 2391)	47.9 % (850 of 1774)	59.8 % (247 of 413)
Backbone	54.9 % (1264 of 2302)	38.5 % (303 of 787)	62.7 % (717 of 1144)	65.8 % (244 of 371)
Sidechain	24.2 % (639 of 2640)	17.3 % (278 of 1604)	36.0 % (358 of 994)	7.1 % (3 of 42)
Aromatic	10.9 % (51 of 470)	12.3 % (29 of 235)	9.3 % (21 of 225)	10.0 % (1 of 10)
Methyl	55.0 % (186 of 338)	53.8 % (91 of 169)	56.2 % (95 of 169)

1. HLA-A*01:01

GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG CDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV HAAEQRRVYL EGRCVNGLRR YLENGKETLQ RTDPPKTHMT HHHISDHEAT LRCWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP SGEEQRYTCH VQHEGLPKPL TLRWELSSQP

2. NRAS Q61K peptide

ILDTAGKEEY

3. human beta2m

MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	HLA-A*01:01	[U-100% 13C; U-100% 15N]		500 uM
2	NRAS Q61K peptide	natural abundance		500 uM
3	human beta2m	natural abundance		500 uM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
4	HLA-A*01:01	13C AILV methyl [U-15N]		500 uM
5	NRAS Q61K peptide	natural abundance		500 uM
6	human beta2m	natural abundance		500 uM

Hide sample codition

Chem. Shift Complete2

Sequence coverage: 20.3 %, Completeness: 24.0 %, Completeness (bb): 34.3 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	24.0 % (2198 of 9156)	18.1 % (866 of 4782)	28.9 % (1025 of 3548)	37.2 % (307 of 826)
Backbone	34.3 % (1581 of 4604)	27.1 % (426 of 1574)	37.3 % (853 of 2288)	40.7 % (302 of 742)
Sidechain	16.9 % (890 of 5280)	13.7 % (439 of 3208)	22.4 % (446 of 1988)	6.0 % (5 of 84)
Aromatic	7.4 % (70 of 940)	9.4 % (44 of 470)	5.6 % (25 of 450)	5.0 % (1 of 20)
Methyl	34.9 % (236 of 676)	34.9 % (118 of 338)	34.9 % (118 of 338)

1. HLA-A*01:01

GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG CDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV HAAEQRRVYL EGRCVNGLRR YLENGKETLQ RTDPPKTHMT HHHISDHEAT LRCWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP SGEEQRYTCH VQHEGLPKPL TLRWELSSQP

2. NRAS Q61K peptide

ILDTAGKEEY

3. human beta2m

MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	HLA-A*01:01	[U-100% 13C; U-100% 15N]		500 uM
2	NRAS Q61K peptide	natural abundance		500 uM
3	human beta2m	natural abundance		500 uM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
4	HLA-A*01:01	13C AILV methyl [U-15N]		500 uM
5	NRAS Q61K peptide	natural abundance		500 uM
6	human beta2m	natural abundance		500 uM

Hide sample codition

Protein Blocks Logo

Calculated from 10 models in PDB: 6MPP, Strand ID: A, B, C Detail

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Release date

2018-09-26

Citation

Molecular determinants of chaperone interactions on MHC-I for folding and antigen repertoire selection
McShan, A.C., Devlin, C.A., Overall, S.A., Park, J., Toor, J.S., Moschidi, D., Flores-Solis, D., Choi, H., Tripathi, S., Procko, E., Sgourakis, N.G.
Proc. Natl. Acad. Sci. U. S. A. (2019), 116, 25602-25613, PubMed 31796585 , DOI 10.1073/pnas.1915562116 , Abstract

Related entities 1. HLA-A*01:01, : 98 entities Detail

Related entities 2. NRAS Q61K peptide, : 1 : 1 : 98 entities Detail

Related entities 3. human beta2m, : 3 : 89 entities Detail

Experiments performed 7 experiments Detail