1H, 13C and 15N resonance assignments and second structure information of Fag s 1: Fagales allergen from Fagus sylvatica
GVFTYESETT TVITPARLFK AFVLDADNLI PKVAPQAIKS SEIIEGSGGP GTIKKITFGE GSQFNYVKHR IDEIDNANFT YACTLIEGDA ISETLEKIAY EIKLVASPDG GSILKSTSKY HTKGDHEIKE DQIKAGKEEA SGIFKAVEAY LLANPAAYH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 94.0 % (1702 of 1811) | 95.0 % (885 of 932) | 92.6 % (665 of 718) | 94.4 % (152 of 161) |
Backbone | 96.8 % (912 of 942) | 96.0 % (312 of 325) | 97.8 % (454 of 464) | 95.4 % (146 of 153) |
Sidechain | 92.2 % (936 of 1015) | 94.4 % (573 of 607) | 89.2 % (357 of 400) | 75.0 % (6 of 8) |
Aromatic | 61.3 % (87 of 142) | 76.1 % (54 of 71) | 46.5 % (33 of 71) | |
Methyl | 100.0 % (190 of 190) | 100.0 % (95 of 95) | 100.0 % (95 of 95) |
1. Fag s 1
GVFTYESETT TVITPARLFK AFVLDADNLI PKVAPQAIKS SEIIEGSGGP GTIKKITFGE GSQFNYVKHR IDEIDNANFT YACTLIEGDA ISETLEKIAY EIKLVASPDG GSILKSTSKY HTKGDHEIKE DQIKAGKEEA SGIFKAVEAY LLANPAAYHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 7.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Fag_s_1 | natural abundance | 600 uM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | TFE | [U-100% 2H] | 5 % | |
5 | D2O | [U-100% 2H] | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25590_6alk.nef |
Input source #2: Coordindates | 6alk.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 | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY -------110-------120-------130-------140-------150--------- EIKLVASPDGGSILKSTSKYHTKGDHEIKEDQIKAGKEEASGIFKAVEAYLLANPAAYH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EIKLVASPDGGSILKSTSKYHTKGDHEIKEDQIKAGKEEASGIFKAVEAYLLANPAAYH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 159 | 0 | 0 | 100.0 |
Content subtype: combined_25590_6alk.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .VFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY -------110-------120-------130-------140-------150--------- EIKLVASPDGGSILKSTSKYHTKGDHEIKEDQIKAGKEEASGIFKAVEAYLLANPAAYH |||||||||||||||||||||||||||||||||||| |||||||||||||||||||||| EIKLVASPDGGSILKSTSKYHTKGDHEIKEDQIKAG.EEASGIFKAVEAYLLANPAAYH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
17 | ARG | HH11 | 6.787 |
17 | ARG | HH12 | 7.058 |
17 | ARG | NH1 | 86.738 |
70 | ARG | HH11 | 6.815 |
70 | ARG | HH12 | 6.83 |
70 | ARG | HH21 | 6.89 |
70 | ARG | HH22 | 6.9 |
70 | ARG | NH1 | 87.82 |
70 | ARG | NH2 | 87.83 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 932 | 880 | 94.4 |
13C chemical shifts | 718 | 652 | 90.8 |
15N chemical shifts | 163 | 147 | 90.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 325 | 308 | 94.8 |
13C chemical shifts | 318 | 299 | 94.0 |
15N chemical shifts | 153 | 140 | 91.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 607 | 572 | 94.2 |
13C chemical shifts | 400 | 353 | 88.2 |
15N chemical shifts | 10 | 7 | 70.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 95 | 95 | 100.0 |
13C chemical shifts | 95 | 95 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 53 | 74.6 |
13C chemical shifts | 71 | 31 | 43.7 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .VFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY -------110-------120-------130-------140-------150--------- EIKLVASPDGGSILKSTSKYHTKGDHEIKEDQIKAGKEEASGIFKAVEAYLLANPAAYH ||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| EIKLVASPDGGSILKSTSKYHTK.DHEIKEDQIKAGKEEASGIFKAVEAYLLANPAAYH
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVFTYESETTTVITPARLFKAFVLDADNLIPKVAPQAIKSSEIIEGSGGPGTIKKITFGEGSQFNYVKHRIDEIDNANFTYACTLIEGDAISETLEKIAY |||||||||||||||||||| |||||||||||||||||||||| |||||||| ||||| ||||||||| |||||||| ..FTYESETTTVITPARLFKAF..DADNLIPKVAPQAIKSSEIIEG....GTIKKITF............IDEID..NFTYACTLI......ETLEKIAY --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150--------- EIKLVASPDGGSILKSTSKYHTKGDHEIKEDQIKAGKEEASGIFKAVEAYLLANPAAYH |||||||||| ||||||||||| |||||||||||||||||||||||||||| EIKLVASPDG.SILKSTSKYHT......KEDQIKAGKEEASGIFKAVEAYLLANPA -------110-------120-------130-------140-------150------