BMRB: 15510

N-terminal SH3 domain of human Nckalpha

Authors

Santiveri, C.M., Borroto, A., Simon, L., Rico, M., Ortiz, A.R., Alarcon, B., Jimenez, M.

Assembly

Nckalpha-SH3.1

Entity

1. Nckalpha-SH3.1 (polymer, Thiol state: not present), 72 monomers, 8280.152 Da Detail

GSTMAEEVVV VAKFDYVAQQ EQELDIKKNE RLWLLDDSKS WWRVRNSMNK TGFVPSNYVE RKNSARAAAN SS

Formula weight

8280.152 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 98.6 %, Completeness: 57.1 %, Completeness (bb): 41.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	57.1 % (485 of 850)	97.3 % (432 of 444)	12.7 % (41 of 323)	14.5 % (12 of 83)
Backbone	41.9 % (180 of 430)	95.9 % (139 of 145)	14.0 % (30 of 214)	15.5 % (11 of 71)
Sidechain	64.5 % (316 of 490)	98.0 % (293 of 299)	12.3 % (22 of 179)	8.3 % (1 of 12)
Aromatic	50.0 % (36 of 72)	100.0 % (36 of 36)	0.0 % (0 of 33)	0.0 % (0 of 3)
Methyl	55.7 % (39 of 70)	100.0 % (35 of 35)	11.4 % (4 of 35)

1. Nckalpha-SH3.1

GSTMAEEVVV VAKFDYVAQQ EQELDIKKNE RLWLLDDSKS WWRVRNSMNK TGFVPSNYVE RKNSARAAAN SS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
1	Nckalpha-SH3.1	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM
3	H2O	natural abundance		90 %
4	D2O	[U-100% 2H]		10 %
5	DSS	natural abundance		0.1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
6	Nckalpha-SH3.1,	natural abundance		1 mM
7	sodium phosphate	natural abundance		50 mM
8	D2O	[U-100% 2H]		100 %
9	DSS	natural abundance		0.1 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
10	Nckalpha-SH3.1	[U-100% 15N]		1 mM
11	sodium phosphate	natural abundance		50 mM
12	H2O	natural abundance		90 %
13	D2O	[U-100% 2H]		10 %
14	DSS	natural abundance		0.1 mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
15	Nckalpha-SH3.1	[U-100% 13C; U-100% 15N]		1.2 mM
16	sodium phosphate	natural abundance		50 mM
17	H2O	natural abundance		90 %
18	D2O	[U-100% 2H]		10 %
19	DSS	natural abundance		0.1 mM

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
20	Nckalpha-SH3.1	[U-100% 13C; U-100% 15N]		1.2 mM
21	sodium phosphate	natural abundance		50 mM
22	D2O	[U-100% 2H]		100 %
23	DSS	natural abundance		0.1 mM

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Chem. Shift Complete2

Sequence coverage: 97.2 %, Completeness: 62.6 %, Completeness (bb): 69.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	62.6 % (1065 of 1700)	81.0 % (719 of 888)	39.5 % (255 of 646)	54.8 % (91 of 166)
Backbone	69.2 % (595 of 860)	96.2 % (279 of 290)	55.4 % (237 of 428)	55.6 % (79 of 142)
Sidechain	56.0 % (549 of 980)	73.6 % (440 of 598)	27.1 % (97 of 358)	50.0 % (12 of 24)
Aromatic	31.9 % (46 of 144)	56.9 % (41 of 72)	3.0 % (2 of 66)	50.0 % (3 of 6)
Methyl	40.7 % (57 of 140)	62.9 % (44 of 70)	18.6 % (13 of 70)

1. Nckalpha-SH3.1

GSTMAEEVVV VAKFDYVAQQ EQELDIKKNE RLWLLDDSKS WWRVRNSMNK TGFVPSNYVE RKNSARAAAN SS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
1	Nckalpha-SH3.1	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM
3	H2O	natural abundance		90 %
4	D2O	[U-100% 2H]		10 %
5	DSS	natural abundance		0.1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
6	Nckalpha-SH3.1,	natural abundance		1 mM
7	sodium phosphate	natural abundance		50 mM
8	D2O	[U-100% 2H]		100 %
9	DSS	natural abundance		0.1 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
10	Nckalpha-SH3.1	[U-100% 15N]		1 mM
11	sodium phosphate	natural abundance		50 mM
12	H2O	natural abundance		90 %
13	D2O	[U-100% 2H]		10 %
14	DSS	natural abundance		0.1 mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
15	Nckalpha-SH3.1	[U-100% 13C; U-100% 15N]		1.2 mM
16	sodium phosphate	natural abundance		50 mM
17	H2O	natural abundance		90 %
18	D2O	[U-100% 2H]		10 %
19	DSS	natural abundance		0.1 mM

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
20	Nckalpha-SH3.1	[U-100% 13C; U-100% 15N]		1.2 mM
21	sodium phosphate	natural abundance		50 mM
22	D2O	[U-100% 2H]		100 %
23	DSS	natural abundance		0.1 mM

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Chem. Shift Complete3

Sequence coverage: 97.2 %, Completeness: 63.6 %, Completeness (bb): 65.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	63.6 % (1621 of 2550)	77.9 % (1038 of 1332)	49.2 % (477 of 969)	42.6 % (106 of 249)
Backbone	65.3 % (842 of 1290)	83.9 % (365 of 435)	59.7 % (383 of 642)	44.1 % (94 of 213)
Sidechain	62.9 % (924 of 1470)	75.0 % (673 of 897)	44.5 % (239 of 537)	33.3 % (12 of 36)
Aromatic	21.3 % (46 of 216)	38.0 % (41 of 108)	2.0 % (2 of 99)	33.3 % (3 of 9)
Methyl	59.0 % (124 of 210)	74.3 % (78 of 105)	43.8 % (46 of 105)

1. Nckalpha-SH3.1

GSTMAEEVVV VAKFDYVAQQ EQELDIKKNE RLWLLDDSKS WWRVRNSMNK TGFVPSNYVE RKNSARAAAN SS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
1	Nckalpha-SH3.1	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM
3	H2O	natural abundance		90 %
4	D2O	[U-100% 2H]		10 %
5	DSS	natural abundance		0.1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
6	Nckalpha-SH3.1,	natural abundance		1 mM
7	sodium phosphate	natural abundance		50 mM
8	D2O	[U-100% 2H]		100 %
9	DSS	natural abundance		0.1 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
10	Nckalpha-SH3.1	[U-100% 15N]		1 mM
11	sodium phosphate	natural abundance		50 mM
12	H2O	natural abundance		90 %
13	D2O	[U-100% 2H]		10 %
14	DSS	natural abundance		0.1 mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
15	Nckalpha-SH3.1	[U-100% 13C; U-100% 15N]		1.2 mM
16	sodium phosphate	natural abundance		50 mM
17	H2O	natural abundance		90 %
18	D2O	[U-100% 2H]		10 %
19	DSS	natural abundance		0.1 mM

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 50 mM sodium phosphate buffer, pH 5.7

#	Name	Isotope labeling	Type	Concentration
20	Nckalpha-SH3.1	[U-100% 13C; U-100% 15N]		1.2 mM
21	sodium phosphate	natural abundance		50 mM
22	D2O	[U-100% 2H]		100 %
23	DSS	natural abundance		0.1 mM

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LACS Plot; CA

Referencing offset: -0.32 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.32 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.08 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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Protein Blocks Logo

Calculated from 20 models in PDB: 2JW4, Strand ID: A Detail

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Release date

2008-11-13

Citation

Interaction between the N-terminal SH3 domain of Nck-alpha and CD3-epsilon-derived peptides: non-canonical and canonical recognition motifs
Santiveri, C.M., Borroto, A., Simon, L., Rico, M., Alarcon, B., Jimenez, M.
Biochim. Biophys. Acta (2009), 1794, 110-117, PubMed 18955169 , DOI 10.1016/j.bbapap.2008.09.016 , Abstract

Related entities 1. Nckalpha-SH3.1, : 1 : 149 entities Detail

Interaction partners 1. Nckalpha-SH3.1, : 176 interactors Detail

Experiments performed 17 experiments Detail

Chemical shift validation 5 contents Detail