NMR assignment of free 1H, 15N and 13C-Grb2-SH2 domain
MGSSHHHHHH MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 83.6 % (1079 of 1290) | 83.4 % (563 of 675) | 85.7 % (431 of 503) | 75.9 % (85 of 112) |
Backbone | 85.5 % (537 of 628) | 84.7 % (182 of 215) | 88.1 % (274 of 311) | 79.4 % (81 of 102) |
Sidechain | 83.2 % (633 of 761) | 82.8 % (381 of 460) | 85.2 % (248 of 291) | 40.0 % (4 of 10) |
Aromatic | 67.6 % (115 of 170) | 68.2 % (58 of 85) | 66.3 % (55 of 83) | 100.0 % (2 of 2) |
Methyl | 95.2 % (80 of 84) | 95.2 % (40 of 42) | 95.2 % (40 of 42) |
1. SH2-Grb2
MGSSHHHHHH MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | water | protons | 4.7 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | water | protons | 4.7 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | water | protons | 4.7 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | water | protons | 4.7 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance IIIHD - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance IIIHD - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SH2-Grb2 | [U-13C; U-15N] | 350 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | sodium azide | natural abundance | 5 mM | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Properties
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr27781_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGSSHHHHHHMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQ || | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||| MG.S......MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRST.VSRNQ ------ QIFLRD |||||| QIFLRD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 675 | 549 | 81.3 |
13C chemical shifts | 503 | 414 | 82.3 |
15N chemical shifts | 119 | 81 | 68.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 215 | 176 | 81.9 |
13C chemical shifts | 212 | 170 | 80.2 |
15N chemical shifts | 102 | 77 | 75.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 460 | 373 | 81.1 |
13C chemical shifts | 291 | 244 | 83.8 |
15N chemical shifts | 17 | 4 | 23.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 42 | 93.3 |
13C chemical shifts | 45 | 43 | 95.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 85 | 56 | 65.9 |
13C chemical shifts | 83 | 54 | 65.1 |
15N chemical shifts | 2 | 2 | 100.0 |