Chemical Shift Assignments for Interleukin-36alpha
GSHMEKALKI DTPQQGSIQD INHRVWVLQD QTLIAVPRKD RMSPVTIALI SCRHVETLEK DRGNPIYLGL NGLNLCLMCA KVGDQPTLQL KEKDIMDLYN QPEPVKSFLF YHSQSGRNST FESVAFPGWF IAVSSEGGCP LILTQELGKA NTTDFGLTML F
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.9 % (1663 of 1891) | 87.0 % (856 of 984) | 89.0 % (655 of 736) | 88.9 % (152 of 171) |
Backbone | 96.8 % (918 of 948) | 97.8 % (318 of 325) | 96.0 % (452 of 471) | 97.4 % (148 of 152) |
Sidechain | 81.7 % (892 of 1092) | 81.6 % (538 of 659) | 84.5 % (350 of 414) | 21.1 % (4 of 19) |
Aromatic | 10.4 % (14 of 134) | 13.4 % (9 of 67) | 6.2 % (4 of 65) | 50.0 % (1 of 2) |
Methyl | 100.0 % (186 of 186) | 100.0 % (93 of 93) | 100.0 % (93 of 93) |
1. Interleukin-36alpha
GSHMEKALKI DTPQQGSIQD INHRVWVLQD QTLIAVPRKD RMSPVTIALI SCRHVETLEK DRGNPIYLGL NGLNLCLMCA KVGDQPTLQL KEKDIMDLYN QPEPVKSFLF YHSQSGRNST FESVAFPGWF IAVSSEGGCP LILTQELGKA NTTDFGLTML FSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Interleukin-36alpha | [U-100% 15N] | 1.3 mM | |
6 | sodium phosphate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Interleukin-36alpha | [U-100% 15N] | 1.3 mM | |
6 | sodium phosphate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Interleukin-36alpha | [U-100% 15N] | 1.3 mM | |
6 | sodium phosphate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Interleukin-36alpha | [U-100% 15N] | 1.3 mM | |
6 | sodium phosphate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-36alpha | [U-100% 13C; U-100% 15N] | 1.3 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_26780_6hpi.nef |
Input source #2: Coordindates | 6hpi.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 MEKALKIDTPQQGSIQDINHRVWVLQDQTLIAVPRKDRMSPVTIALISCRHVETLEKDRGNPIYLGLNGLNLCLMCAKVGDQPTLQLKEKDIMDLYNQPE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEKALKIDTPQQGSIQDINHRVWVLQDQTLIAVPRKDRMSPVTIALISCRHVETLEKDRGNPIYLGLNGLNLCLMCAKVGDQPTLQLKEKDIMDLYNQPE -------110-------120-------130-------140-------150-------- PVKSFLFYHSQSGRNSTFESVAFPGWFIAVSSEGGCPLILTQELGKANTTDFGLTMLF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PVKSFLFYHSQSGRNSTFESVAFPGWFIAVSSEGGCPLILTQELGKANTTDFGLTMLF
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_26780_6hpi.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEKALKIDTPQQGSIQDINHRVWVLQDQTLIAVPRKDRMSPVTIALISCRHVETLEKDRGNPIYLGLNGLNLCLMCAKVGDQPTLQLKEKDIMDLYNQPE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEKALKIDTPQQGSIQDINHRVWVLQDQTLIAVPRKDRMSPVTIALISCRHVETLEKDRGNPIYLGLNGLNLCLMCAKVGDQPTLQLKEKDIMDLYNQPE -------110-------120-------130-------140-------150-------- PVKSFLFYHSQSGRNSTFESVAFPGWFIAVSSEGGCPLILTQELGKANTTDFGLTMLF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PVKSFLFYHSQSGRNSTFESVAFPGWFIAVSSEGGCPLILTQELGKANTTDFGLTMLF
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 971 | 834 | 85.9 |
13C chemical shifts | 726 | 645 | 88.8 |
15N chemical shifts | 174 | 144 | 82.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 318 | 311 | 97.8 |
13C chemical shifts | 316 | 300 | 94.9 |
15N chemical shifts | 149 | 143 | 96.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 653 | 523 | 80.1 |
13C chemical shifts | 410 | 345 | 84.1 |
15N chemical shifts | 25 | 1 | 4.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 98 | 98 | 100.0 |
13C chemical shifts | 98 | 97 | 99.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 65 | 1 | 1.5 |
13C chemical shifts | 63 | 0 | 0.0 |
15N chemical shifts | 2 | 1 | 50.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEKALKIDTPQQGSIQDINHRVWVLQDQTLIAVPRKDRMSPVTIALISCRHVETLEKDRGNPIYLGLNGLNLCLMCAKVGDQPTLQLKEKDIMDLYNQPE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEKALKIDTPQQGSIQDINHRVWVLQDQTLIAVPRKDRMSPVTIALISCRHVETLEKDRGNPIYLGLNGLNLCLMCAKVGDQPTLQLKEKDIMDLYNQPE -------110-------120-------130-------140-------150-------- PVKSFLFYHSQSGRNSTFESVAFPGWFIAVSSEGGCPLILTQELGKANTTDFGLTMLF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PVKSFLFYHSQSGRNSTFESVAFPGWFIAVSSEGGCPLILTQELGKANTTDFGLTMLF