1H, 13C and 15N chemical shift assignments of the PPIase domain of human aryl-hydrocarbon receptor-interacting protein (AIP)
ADIIARLRED GIQKRVIQEG RGELPDFQDG TKATFHYRTL HSDDEGTVLD DSRARGKPME LIIGKKFKLP VWETIVCTMR EGEIAQFLCD IKHVVLYPLV AKSLRNIAVG KDPLEGQRHC CGVAQMREHS SLGHADLDAL QQNPQPLIFH MEMLKVESPG TYQQD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.4 % (1860 of 1929) | 96.7 % (978 of 1011) | 96.7 % (722 of 747) | 93.6 % (160 of 171) |
Backbone | 94.8 % (923 of 974) | 94.6 % (317 of 335) | 95.4 % (460 of 482) | 93.0 % (146 of 157) |
Sidechain | 98.0 % (1085 of 1107) | 97.8 % (661 of 676) | 98.3 % (410 of 417) | 100.0 % (14 of 14) |
Aromatic | 100.0 % (114 of 114) | 100.0 % (57 of 57) | 100.0 % (56 of 56) | 100.0 % (1 of 1) |
Methyl | 98.9 % (180 of 182) | 98.9 % (90 of 91) | 98.9 % (90 of 91) |
1. AIP
ADIIARLRED GIQKRVIQEG RGELPDFQDG TKATFHYRTL HSDDEGTVLD DSRARGKPME LIIGKKFKLP VWETIVCTMR EGEIAQFLCD IKHVVLYPLV AKSLRNIAVG KDPLEGQRHC CGVAQMREHS SLGHADLDAL QQNPQPLIFH MEMLKVESPG TYQQDSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AIP | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.05 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | AIP | [U-15N] | 2 mM | |
8 | sodium phosphate | natural abundance | 10 mM | |
9 | DTT | natural abundance | 5 mM | |
10 | sodium azide | natural abundance | 0.05 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
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 DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AIP | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.05 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AIP | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.05 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | AIP | [U-15N] | 2 mM | |
8 | sodium phosphate | natural abundance | 10 mM | |
9 | DTT | natural abundance | 5 mM | |
10 | sodium azide | natural abundance | 0.05 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | AIP | [U-15N] | 2 mM | |
8 | sodium phosphate | natural abundance | 10 mM | |
9 | DTT | natural abundance | 5 mM | |
10 | sodium azide | natural abundance | 0.05 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | AIP | [U-15N] | 2 mM | |
8 | sodium phosphate | natural abundance | 10 mM | |
9 | DTT | natural abundance | 5 mM | |
10 | sodium azide | natural abundance | 0.05 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | AIP | [U-15N] | 2 mM | |
8 | sodium phosphate | natural abundance | 10 mM | |
9 | DTT | natural abundance | 5 mM | |
10 | sodium azide | natural abundance | 0.05 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Bruker DRX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | AIP | [U-13C; U-15N] | 2 mM | |
14 | sodium phosphate | natural abundance | 10 mM | |
15 | DTT | natural abundance | 5 mM | |
16 | sodium azide | natural abundance | 0.05 mM | |
17 | H2O | natural abundance | 95 % | |
18 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_18001_2lkn.nef |
Input source #2: Coordindates | 2lkn.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- ADIIARLREDGIQKRVIQEGRGELPDFQDGTKATFHYRTLHSDDEGTVLDDSRARGKPMELIIGKKFKLPVWETIVCTMREGEIAQFLCDIKHVVLYPLV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADIIARLREDGIQKRVIQEGRGELPDFQDGTKATFHYRTLHSDDEGTVLDDSRARGKPMELIIGKKFKLPVWETIVCTMREGEIAQFLCDIKHVVLYPLV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------110-------120-------130-------140-------150-------160------ AKSLRNIAVGKDPLEGQRHCCGVAQMREHSSLGHADLDALQQNPQPLIFHMEMLKVESPGTYQQD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AKSLRNIAVGKDPLEGQRHCCGVAQMREHSSLGHADLDALQQNPQPLIFHMEMLKVESPGTYQQD -------110-------120-------130-------140-------150-------160-----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 165 | 0 | 0 | 100.0 |
Content subtype: combined_18001_2lkn.nef
Assigned chemical shifts
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ADIIARLREDGIQKRVIQEGRGELPDFQDGTKATFHYRTLHSDDEGTVLDDSRARGKPMELIIGKKFKLPVWETIVCTMREGEIAQFLCDIKHVVLYPLV ||| ||||||||||||||||||||||||||||||||||||||| |||||| ||||||||||| || |||||||||||||||||||||||||||| ||||| ADI.ARLREDGIQKRVIQEGRGELPDFQDGTKATFHYRTLHSD.EGTVLD.SRARGKPMELI.GK.FKLPVWETIVCTMREGEIAQFLCDIKHV.LYPLV ------110-------120-------130-------140-------150-------160------ AKSLRNIAVGKDPLEGQRHCCGVAQMREHSSLGHADLDALQQNPQPLIFHMEMLKVESPGTYQQD |||||||||||||||||||| ||||||||| |||||||||| ||||||||||||||||||||| | AKSLRNIAVGKDPLEGQRHC.GVAQMREHS.LGHADLDALQ.NPQPLIFHMEMLKVESPGTYQ.D
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
14 | GLN | CD | 179.7 |
19 | GLN | CD | 180.4 |
29 | GLN | CD | 180.6 |
39 | ARG | CZ | 159.5 |
54 | ARG | CZ | 159.5 |
81 | ARG | CZ | 159.6 |
87 | GLN | CD | 179.0 |
106 | ARG | CZ | 159.9 |
107 | ASN | CG | 176.7 |
118 | GLN | CD | 180.2 |
126 | GLN | CD | 180.4 |
142 | GLN | CD | 179.9 |
144 | ASN | CG | 178.2 |
146 | GLN | CD | 180.7 |
164 | GLN | CD | 180.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1011 | 923 | 91.3 |
13C chemical shifts | 747 | 681 | 91.2 |
15N chemical shifts | 182 | 153 | 84.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 335 | 302 | 90.1 |
13C chemical shifts | 330 | 294 | 89.1 |
15N chemical shifts | 157 | 137 | 87.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 676 | 621 | 91.9 |
13C chemical shifts | 417 | 387 | 92.8 |
15N chemical shifts | 25 | 16 | 64.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 96 | 89 | 92.7 |
13C chemical shifts | 96 | 89 | 92.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 57 | 100.0 |
13C chemical shifts | 56 | 56 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ADIIARLREDGIQKRVIQEGRGELPDFQDGTKATFHYRTLHSDDEGTVLDDSRARGKPMELIIGKKFKLPVWETIVCTMREGEIAQFLCDIKHVVLYPLV ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DIIARLREDGIQKRVIQEGRGELPDFQDGTKATFHYRTLHSDDEGTVLDDSRARGKPMELIIGKKFKLPVWETIVCTMREGEIAQFLCDIKHVVLYPLV ------110-------120-------130-------140-------150-------160------ AKSLRNIAVGKDPLEGQRHCCGVAQMREHSSLGHADLDALQQNPQPLIFHMEMLKVESPGTYQQD ||||||||||||||||| | ||| ||| |||||||||||||||||||||||||||||||||| AKSLRNIAVGKDPLEGQ.H...VAQ.REH..LGHADLDALQQNPQPLIFHMEMLKVESPGTYQQD