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BMRB: 15912

2K79

Solution Structure of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase

Authors

Andreotti, A.H., Severin, A.J., Fulton, D.B.

Assembly

Itk SH3 and Itk SH2 domains

Entity

1. Itk SH3 domain (polymer, Thiol state: all free), 64 monomers, 7463.988 Da Detail

GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE GYAPSSYLVE KSPN

2. Itk SH2 domain (polymer, Thiol state: all free), 117 monomers, 13422.99 Da Detail

GSNNLETYEW YNKSISRDKA EKLLLDTGKE GAFMVRDSRT PGTYTVSVFT KAIISENPCI KHYHIKETND SPKRYYVAEK YVFDSIPLLI QYHQYNGGGL VTRLRYPVCG SPGIHRD

Total weight

20886.979 Da

Max. entity weight

13422.99 Da

Source organism

Mus musculus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 72.4 %, Completeness: 64.7 %, Completeness (bb): 69.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	64.7 % (1381 of 2134)	64.0 % (711 of 1111)	64.9 % (542 of 835)	68.1 % (128 of 188)
Backbone	69.6 % (742 of 1066)	70.3 % (256 of 364)	69.1 % (367 of 531)	69.6 % (119 of 171)
Sidechain	61.3 % (758 of 1237)	60.9 % (455 of 747)	62.2 % (294 of 473)	52.9 % (9 of 17)
Aromatic	47.7 % (104 of 218)	62.4 % (68 of 109)	33.0 % (35 of 106)	33.3 % (1 of 3)
Methyl	66.7 % (116 of 174)	66.7 % (58 of 87)	66.7 % (58 of 87)

1. Itk SH3 domain

GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE GYAPSSYLVE KSPN

2. Itk SH2 domain

GSNNLETYEW YNKSISRDKA EKLLLDTGKE GAFMVRDSRT PGTYTVSVFT KAIISENPCI KHYHIKETND SPKRYYVAEK YVFDSIPLLI QYHQYNGGGL VTRLRYPVCG SPGIHRD

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

Chem. Shift Complete2

Sequence coverage: 60.8 %, Completeness: 56.4 %, Completeness (bb): 62.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	56.4 % (2408 of 4268)	54.9 % (1220 of 2222)	56.8 % (948 of 1670)	63.8 % (240 of 376)
Backbone	62.7 % (1336 of 2132)	63.5 % (462 of 728)	61.4 % (652 of 1062)	64.9 % (222 of 342)
Sidechain	52.0 % (1287 of 2474)	50.7 % (758 of 1494)	54.0 % (511 of 946)	52.9 % (18 of 34)
Aromatic	34.9 % (152 of 436)	43.1 % (94 of 218)	25.9 % (55 of 212)	50.0 % (3 of 6)
Methyl	60.3 % (210 of 348)	59.8 % (104 of 174)	60.9 % (106 of 174)

1. Itk SH3 domain

GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE GYAPSSYLVE KSPN

2. Itk SH2 domain

GSNNLETYEW YNKSISRDKA EKLLLDTGKE GAFMVRDSRT PGTYTVSVFT KAIISENPCI KHYHIKETND SPKRYYVAEK YVFDSIPLLI QYHQYNGGGL VTRLRYPVCG SPGIHRD

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

Chem. Shift Complete3

Sequence coverage: 73.5 %, Completeness: 58.3 %, Completeness (bb): 63.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	58.3 % (3732 of 6402)	57.7 % (1923 of 3333)	57.2 % (1434 of 2505)	66.5 % (375 of 564)
Backbone	63.0 % (2016 of 3198)	66.2 % (723 of 1092)	59.4 % (946 of 1593)	67.6 % (347 of 513)
Sidechain	55.3 % (2054 of 3711)	53.5 % (1200 of 2241)	58.2 % (826 of 1419)	54.9 % (28 of 51)
Aromatic	41.1 % (269 of 654)	50.2 % (164 of 327)	31.8 % (101 of 318)	44.4 % (4 of 9)
Methyl	64.9 % (339 of 522)	64.4 % (168 of 261)	65.5 % (171 of 261)

1. Itk SH3 domain

GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE GYAPSSYLVE KSPN

2. Itk SH2 domain

GSNNLETYEW YNKSISRDKA EKLLLDTGKE GAFMVRDSRT PGTYTVSVFT KAIISENPCI KHYHIKETND SPKRYYVAEK YVFDSIPLLI QYHQYNGGGL VTRLRYPVCG SPGIHRD

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

Chem. Shift Complete4

Sequence coverage: 52.5 %, Completeness: 53.9 %, Completeness (bb): 59.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	53.9 % (4603 of 8536)	52.6 % (2338 of 4444)	53.7 % (1795 of 3340)	62.5 % (470 of 752)
Backbone	59.5 % (2537 of 4264)	61.5 % (895 of 1456)	56.9 % (1209 of 2124)	63.3 % (433 of 684)
Sidechain	50.1 % (2477 of 4948)	48.1 % (1438 of 2988)	53.0 % (1003 of 1892)	52.9 % (36 of 68)
Aromatic	35.0 % (305 of 872)	42.2 % (184 of 436)	27.1 % (115 of 424)	50.0 % (6 of 12)
Methyl	60.6 % (422 of 696)	60.1 % (209 of 348)	61.2 % (213 of 348)

1. Itk SH3 domain

GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE GYAPSSYLVE KSPN

2. Itk SH2 domain

GSNNLETYEW YNKSISRDKA EKLLLDTGKE GAFMVRDSRT PGTYTVSVFT KAIISENPCI KHYHIKETND SPKRYYVAEK YVFDSIPLLI QYHQYNGGGL VTRLRYPVCG SPGIHRD

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 2.38 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 2.38 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 3.15 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 1 models in PDB: 2K79, Strand ID: A, B Detail

Release date

2009-05-17

Citation

Proline isomerization preorganizes the Itk SH2 domain for binding to the Itk SH3 domain
Severin, A.J., Joseph, R.E., Boyken, S.E., Fulton, D.B., Andreotti, A.H.
J. Mol. Biol. (2009), 387, 726-743, PubMed 19361414 , DOI 10.1016/j.jmb.2009.02.012 , Abstract

Related entities 1. Itk SH3 domain, : 1 : 2 : 5 : 294 entities Detail

Related entities 2. Itk SH2 domain, : 1 : 9 : 196 entities Detail

Interaction partners 1. Itk SH3 domain, : 7 interactors Detail

More details for 7 interactors identified by 4 citations

Experiments performed 65 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

2 2D 1H-13C HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

3 3D CBCA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

4 3D HNCO

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

5 3D HNCACB

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

6 3D HBHA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

7 3D HCCH-TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

8 3D 1H-15N NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

9 3D 1H-15N TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

10 3D 1H-13C NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

11 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

12 3D HNCA COSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

13 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

14 3D HNCA COSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

15 (HB)CB(CGCDCE)HE

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

16 (HB)CB(CGCD)HD

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	Itk SH3 domain	[U-100% 13C; U-100% 15N]	3.4 mM
2	Itk SH2 domain	natural abundance	1.5 mM
3	D2O	natural abundance	5 %
4	H2O	natural abundance	95 %

17 2D 1H-15N HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

18 2D 1H-13C HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

19 3D CBCA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

20 3D HNCO

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

21 3D HNCACB

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

22 3D HNCACB

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

23 3D HBHA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

24 3D HCCH-TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

25 3D 1H-15N NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

26 3D 1H-15N TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

27 3D 1H-13C NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

28 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

29 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

30 (HB)CB(CGCDCE)HE

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

31 (HB)CB(CGCD)HD

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

32 2D 1H-15N HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	Itk SH2 domain	[U-100% 13C; U-100% 15N]	3.4 mM
6	Itk SH3 domain	natural abundance	1.5 mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

33 2D 1H-15N HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

34 2D 1H-15N HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

35 2D 1H-13C HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

36 2D 1H-13C HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

37 3D CBCA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

38 3D CBCA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

39 3D HNCO

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

40 3D HNCO

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

41 3D HNHA

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

42 3D HNHA

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

43 3D HNCACB

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

44 3D HNCACB

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

45 3D 1H-15N NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

46 3D 1H-15N NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

47 3D 1H-15N TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

48 3D 1H-15N TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

49 3D 1H-13C NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

50 3D 1H-13C NOESY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

51 (HB)CB(CGCD)HD

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

52 (HB)CB(CGCD)HD

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

53 (HB)CB(CGCDCE)HE

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

54 (HB)CB(CGCDCE)HE

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

55 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

56 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

57 3D HNCA COSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

58 3D HNCA COSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

59 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

60 2D 1H-15N IPAP

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

61 3D HBHA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

62 3D HBHA(CO)NH

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

63 3D HCCH-TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

64 3D HCCH-TOCSY

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	Itk SH3 domain	[U-100% 13C; U-100% 15N]	1.5 mM
14	Itk SH2 domain	natural abundance	3.4 mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

65 2D 1H-15N HSQC

Instrument

Bruker Avii - 700 MHz 700.133

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	Itk SH2 domain	[U-100% 13C; U-100% 15N]	1.5 mM
10	Itk SH3 domain	natural abundance	3.4 mM
11	D2O	natural abundance	5 %
12	H2O	natural abundance	95 %

NMR combined restraints 8 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_15912_2k79.nef
Input source #2: Coordindates	2k79.cif
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	Error

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--170-----180-------190-------200-------210-------220-------230-
NGSPEETLVIALYDYQTNDPQELALRCDEEYYLLDSSEIHWWRVQDKNGHEGYAPSSYLVEKSP
 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
.GSPEETLVIALYDYQTNDPQELALRCDEEYYLLDSSEIHWWRVQDKNGHEGYAPSSYLVEKSP
0--------10--------20--------30--------40--------50--------60---

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

230-----240-------250-------260-------270-------280-------290-------300-------310-------320-------33
GSNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTPGTYTVSVFTKAIISENPCIKHYHIKETNDSPKRYYVAEKYVFDSIPLLIQYHQYNGGGL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTPGTYTVSVFTKAIISENPCIKHYHIKETNDSPKRYYVAEKYVFDSIPLLIQYHQYNGGGL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

0---------
VTRLRYPVCG
||||||||||
VTRLRYPVCG
-------110

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	63	1	0	100.0
B	B	110	0	0	100.0

Content subtype: combined_15912_2k79.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	SH2_35%_bound_cs	Error	1196		No information
2	Assigned chemical shifts	SH3_35%_bound_cs	Warning	645		100.0 (chain: A, length: 64)
3	Assigned chemical shifts	SH2_77%_bound_cs	Error	1092		No information
4	Assigned chemical shifts	SH3_77%_bound_cs	Warning	645		100.0 (chain: A, length: 64)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	4248 (1)	noe	96.9 (chain: A, length: 64), 98.2 (chain: B, length: 110)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	305 (305)	.	92.2 (chain: A, length: 64), 91.8 (chain: B, length: 110)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_2	OK	76 (76)	.	39.1 (chain: A, length: 64), 30.0 (chain: B, length: 110)

Assigned chemical shifts

Saveframe: SH2_35%_bound_cs
- Status: Error
- Total number of assignments
  - ¹H chemical shifts: 601
  - ¹³C chemical shifts: 478
  - ¹⁵N chemical shifts: 117
- Histogram of normalized assigned chemical shifts
Saveframe: SH3_35%_bound_cs
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 315
  - ¹³C chemical shifts: 261
  - ¹⁵N chemical shifts: 69
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A
Saveframe: SH2_77%_bound_cs
- Status: Error
- Total number of assignments
  - ¹H chemical shifts: 601
  - ¹³C chemical shifts: 374
  - ¹⁵N chemical shifts: 117
- Histogram of normalized assigned chemical shifts
Saveframe: SH3_77%_bound_cs
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 315
  - ¹³C chemical shifts: 261
  - ¹⁵N chemical shifts: 69
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 96.9%
  - Entity_assembly_ID: B, Chain length: 110, Sequence coverage: 98.2%
- Total number of restraints: 4243
- Weight of restraints: 1.0 (4243)
- Potential type of restraints: square-well-parabolic (4243)
- Range of distance target values: 2.3, 4.6 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 92.2%
  - Entity_assembly_ID: B, Chain length: 110, Sequence coverage: 91.8%
- Total number of restraints: 305
- Total number of restraints per polymer type: 305
- Weight of restraints: 1.0 (305)
- Potential type of restraints: square-well-parabolic (305)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 39.1%
  - Entity_assembly_ID: B, Chain length: 110, Sequence coverage: 30.0%
- Total number of restraints: 76
- Potential type of restraints: undefined (76)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

Keywords binary complex, cis/trans, isomerization, novel, proline, SH2, SH3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	388	312	80.4
¹³C chemical shifts	291	261	89.7
¹⁵N chemical shifts	70	67	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	127	123	96.9
¹³C chemical shifts	128	122	95.3
¹⁵N chemical shifts	60	59	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	261	189	72.4
¹³C chemical shifts	163	139	85.3
¹⁵N chemical shifts	10	8	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	40	16	40.0
¹³C chemical shifts	38	14	36.8
¹⁵N chemical shifts	2	2	100.0

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Found 1 Document (1.069 seconds)

BMRB: 15912

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Itk SH3 domain, : 1 : 2 : 5 : 294 entities Detail

Related entities 2. Itk SH2 domain, : 1 : 9 : 196 entities Detail

Interaction partners 1. Itk SH3 domain, : 7 interactors Detail

Experiments performed 65 experiments Detail

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