Solution structure of birch pollen allergen Bet v 1a
GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP GTIKKISFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY LLAHSDAYN
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.4 % (1697 of 1836) | 92.2 % (877 of 951) | 92.4 % (668 of 723) | 93.8 % (152 of 162) |
Backbone | 98.2 % (921 of 938) | 99.4 % (322 of 324) | 97.0 % (449 of 463) | 99.3 % (150 of 151) |
Sidechain | 88.1 % (919 of 1043) | 88.5 % (555 of 627) | 89.4 % (362 of 405) | 18.2 % (2 of 11) |
Aromatic | 65.1 % (99 of 152) | 72.4 % (55 of 76) | 57.9 % (44 of 76) | |
Methyl | 98.3 % (173 of 176) | 97.7 % (86 of 88) | 98.9 % (87 of 88) |
1. entity 1
GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP GTIKKISFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY LLAHSDAYNSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Bruker AvanceII - 800 MHz TCI cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details 0.5 mM [U-13C; U-15N] Betv1a, 0.05 mM sodium chloride, 0.05 mM sodium phosphate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Betv1a | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 0.05 mM | |
3 | sodium phosphate | natural abundance | 0.05 mM |
Properties
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr34383_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVFNYETETTSVIPAARLFKAFILDGDNLFPKVAPQAISSVENIEGNGGPGTIKKISFPEGFPFKYVKDRVDEVDHTNFKYNYSVIEGGPIGDTLEKISN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||| GVFNYETETTSVIPAARLFKAFILDGDNLFPKVAPQAISSVENIEGNGGPGTIKKISFPEGFPFKYVK.RVDEVDHTNFKYNYSVIEGGPIGDTLEKISN -------110-------120-------130-------140-------150--------- EIKIVATPDGGSILKISNKYHTKGDHEVKAEQVKASKEMGETLLRAVESYLLAHSDAYN ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EIKIVATPDGGSILKISNKYHTKGDHEVKAEQVKASKEMGETLLRAVESYLLAHSDAYN
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 951 | 843 | 88.6 |
13C chemical shifts | 723 | 646 | 89.3 |
15N chemical shifts | 165 | 151 | 91.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 324 | 317 | 97.8 |
13C chemical shifts | 318 | 298 | 93.7 |
15N chemical shifts | 151 | 149 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 627 | 526 | 83.9 |
13C chemical shifts | 405 | 348 | 85.9 |
15N chemical shifts | 14 | 2 | 14.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 89 | 85 | 95.5 |
13C chemical shifts | 89 | 86 | 96.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 76 | 52 | 68.4 |
13C chemical shifts | 76 | 42 | 55.3 |