NMR resonance assignments of the apple allergen Mal d 1.0101
GVYTFENEFT SEIPPSRLFK AFVLDADNLI PKIAPQAIKQ AEILEGNGGP GTIKKITFGE GSQYGYVKHR IDSIDEASYS YSYTLIEGDA LTDTIEKISY ETKLVACGSG STIKSISHYH TKGNIEIKEE HVKVGKEKAH GLFKLIESYL KDHPDAYN
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 83.6 % (1538 of 1840) | 81.6 % (778 of 953) | 83.5 % (607 of 727) | 95.6 % (153 of 160) |
Backbone | 95.5 % (894 of 936) | 95.7 % (310 of 324) | 95.4 % (439 of 460) | 95.4 % (145 of 152) |
Sidechain | 74.8 % (784 of 1048) | 74.4 % (468 of 629) | 74.9 % (308 of 411) | 100.0 % (8 of 8) |
Aromatic | 3.7 % (6 of 164) | 7.3 % (6 of 82) | 0.0 % (0 of 82) | |
Methyl | 86.6 % (149 of 172) | 84.9 % (73 of 86) | 88.4 % (76 of 86) |
1. Mal d 1.0101
GVYTFENEFT SEIPPSRLFK AFVLDADNLI PKIAPQAIKQ AEILEGNGGP GTIKKITFGE GSQYGYVKHR IDSIDEASYS YSYTLIEGDA LTDTIEKISY ETKLVACGSG STIKSISHYH TKGNIEIKEE HVKVGKEKAH GLFKLIESYL KDHPDAYNSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
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 |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker Avance II+ - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Varian DD2 - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Mal d 1.0101 | [U-99% 13C; U-99% 15N] | 0.65 mM | |
2 | L-ascorbic acid | natural abundance | 9.1 mM | |
3 | sodium phosphate | natural abundance | 10 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25968_5mmu.nef |
Input source #2: Coordindates | 5mmu.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 GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY -------110-------120-------130-------140-------150-------- ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 158 | 0 | 0 | 100.0 |
Content subtype: combined_25968_5mmu.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY ||||||||||||| ||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVYTFENEFTSEI.PSRLFKAFVLDADNL.PKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY -------110-------120-------130-------140-------150-------- ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN ||||||| |||||||||||||||||||||||||||||||||||||||||||||||||| ETKLVAC.SGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
7 | ASN | CG | 176.36314 |
28 | ASN | CG | 176.52978 |
36 | GLN | CD | 180.99304 |
40 | GLN | CD | 179.89126 |
47 | ASN | CG | 177.67686 |
63 | GLN | CD | 180.47323 |
124 | ASN | CG | 177.67995 |
158 | ASN | CG | 177.9673 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 953 | 770 | 80.8 |
13C chemical shifts | 727 | 606 | 83.4 |
15N chemical shifts | 162 | 152 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 324 | 310 | 95.7 |
13C chemical shifts | 316 | 299 | 94.6 |
15N chemical shifts | 152 | 144 | 94.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 629 | 460 | 73.1 |
13C chemical shifts | 411 | 307 | 74.7 |
15N chemical shifts | 10 | 8 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 86 | 72 | 83.7 |
13C chemical shifts | 86 | 76 | 88.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 82 | 0 | 0.0 |
13C chemical shifts | 82 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY ||||||||||||| ||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVYTFENEFTSEI.PSRLFKAFVLDADNL.PKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY -------110-------120-------130-------140-------150-------- ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN ||||||| |||||||||||||||||||||||||||||||||||||||||||||||||| ETKLVAC.SGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY | | | | | | |||||||||| || || | | || |||||| | ||||| | ||||||| |||| G.Y.F.N.F.....P.RLFKAFVLDA..LI..IA.....Q.E.LE......TIKKIT.........V.HRIDS.D...YSYSYTL...........KISY --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------- ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN ||||| |||||||||| ||||||||||||||||||||||||| ETKLV......TIKSISHYHT......KEEHVKVGKEKAHGLFKLIESYLKD -------110-------120-------130-------140-------150--
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVYTFENEFTSEIPPSRLFKAFVLDADNLIPKIAPQAIKQAEILEGNGGPGTIKKITFGEGSQYGYVKHRIDSIDEASYSYSYTLIEGDALTDTIEKISY -------110-------120-------130-------140-------150-------- ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ETKLVACGSGSTIKSISHYHTKGNIEIKEEHVKVGKEKAHGLFKLIESYLKDHPDAYN