BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	94.7 % (1406 of 1485)	98.8 % (767 of 776)	89.8 % (518 of 577)	91.7 % (121 of 132)
Backbone	93.8 % (715 of 762)	99.2 % (263 of 265)	90.6 % (339 of 374)	91.9 % (113 of 123)
Sidechain	95.1 % (798 of 839)	98.6 % (504 of 511)	89.7 % (286 of 319)	88.9 % (8 of 9)
Aromatic	83.3 % (85 of 102)	92.2 % (47 of 51)	74.0 % (37 of 50)	100.0 % (1 of 1)
Methyl	95.2 % (118 of 124)	100.0 % (62 of 62)	90.3 % (56 of 62)

1. entity 1

GPMADPTSER WFHGHLSGKE AEKLLTEKGK HGSFLVRESQ SHPGDFVLSV RTGDDKGESN DGKSKVTHVM IRCQELKYDV GGGERFDSLT DLVEHYKKNP MVETLGTVLQ LKQPLNTTR

2. entity 2

EQTEXATIVF P

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 640 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
7	ITSM	natural abundance	640 uM
8	NaCl	natural abundance	150 mM
9	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
10	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 6R5G, Strand ID: A, B Detail

Release date

2020-01-26

Citation

¹H, ¹³C, ¹⁵N chemical shift assignments of SHP2 SH2 domains in complex with PD-1 immune-tyrosine motifs
Marasco, M., Kirkpatrick, J.P., Carlomagno, T.
Biomol. NMR Assign. (2020), 14, 179-188, PubMed 32236803 , DOI 10.1007/s12104-020-09941-y , Abstract

Related entities 1. Tyrosine-protein phosphatase non-receptor type 11 (E.C.3.1.3.48), ITSM, entity 1, : 3 : 79 entities Detail

Related entities 2. Tyrosine-protein phosphatase non-receptor type 11 (E.C.3.1.3.48), ITSM, entity 2, : 1 : 1 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

2 3D HNCO

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

3 3D HNCACB

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

4 3D HN(COCA)CB

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

5 3D HCCH-TOCSY

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

6 2D 1H-13C HSQC

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

7 3D NOESY-13C HSQC

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

8 3D 13C/15N-filtered NOESY-13C HSQC

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

9 2D 13C/15N-filtered 1H-1H NOESY

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 640 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
7	ITSM	natural abundance	640 uM
8	NaCl	natural abundance	150 mM
9	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
10	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

10 2D 13C/15N-filtered 1H-1H TOCSY

Instrument

Bruker AVANCE III HD - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 640 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
7	ITSM	natural abundance	640 uM
8	NaCl	natural abundance	150 mM
9	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
10	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

11 3D NOESY-15N HSQC

Instrument

Bruker AVANCE III HD - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 800 uM [U-13C; U-15N] C-SH2 domain of SHP-2, 1000 uM ITSM, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	C-SH2 domain of SHP-2	[U-13C; U-15N]	800 uM
2	ITSM	natural abundance	1000 uM
3	NaCl	natural abundance	150 mM
4	MES (2-(N-morpholino)ethanesulfonic acid)	natural abundance	10 mM
5	TCEP (tris(2-carboxyethyl)phosphine)	natural abundance	3 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34384_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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	5	PTR	O-PHOSPHOTYROSINE	Assigned chemical shifts

Content subtype: bmr34384_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1545		100.0 (chain: 1, length: 119), 100.0 (chain: 2, length: 11)
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: 119, Sequence coverage: 100.0%
  - Entity_assembly_ID: 2, Chain length: 11, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 906
  - ¹³C chemical shifts: 514
  - ¹⁵N chemical shifts: 125
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- 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
  - Chain_ID: 2

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
26	THR	HG1	5.211
95	HIS	HD1	4.91

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	717	710	99.0
¹³C chemical shifts	530	514	97.0
¹⁵N chemical shifts	128	125	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	246	244	99.2
¹³C chemical shifts	238	230	96.6
¹⁵N chemical shifts	114	112	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	471	466	98.9
¹³C chemical shifts	292	284	97.3
¹⁵N chemical shifts	14	13	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	58	100.0
¹³C chemical shifts	58	58	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	46	42	91.3
¹³C chemical shifts	45	37	82.2
¹⁵N chemical shifts	1	1	100.0

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	THR	HG1	8.19

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	63	94.0
¹³C chemical shifts	54	0	0.0
¹⁵N chemical shifts	11	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	21	100.0
¹³C chemical shifts	22	0	0.0
¹⁵N chemical shifts	10	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	46	42	91.3
¹³C chemical shifts	32	0	0.0
¹⁵N chemical shifts	1	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	7	100.0
¹³C chemical shifts	7	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	7	77.8
¹³C chemical shifts	9	0	0.0

Keywords PEPTIDE BINDING PROTEIN, SHP-2 C-SH2 ITSM SH2 domain PD-1 phosphotyrosine

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Found 1 Document (0.647 seconds)

BMRB: 34384

Sample #1

Sample #2

Related entities 1. Tyrosine-protein phosphatase non-receptor type 11 (E.C.3.1.3.48), ITSM, entity 1, : 3 : 79 entities Detail

Related entities 2. Tyrosine-protein phosphatase non-receptor type 11 (E.C.3.1.3.48), ITSM, entity 2, : 1 : 1 entities Detail

Experiments performed 11 experiments Detail

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Chemical shift validation 4 contents Detail