1H, 13C and 15N chemical shifts assignments of BA42 from Bizionia argentinensis
MSKIEEFLTA EEEKAIVDAI RDAEKNTSGE IRVHLEKTSE IDVFDRAMDV FHNLKMDNTK LQNGVLIYVA VEDKTFVIYG DKGINDVVSD DFWDTTRNAI QLQFKQGNFK QGLVDGIEKA GMALAKYFPW KKDDIDELPN TISKG
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 94.0 % (1613 of 1716) | 92.6 % (825 of 891) | 96.4 % (643 of 667) | 91.8 % (145 of 158) |
Backbone | 98.5 % (853 of 866) | 97.6 % (290 of 297) | 99.1 % (422 of 426) | 98.6 % (141 of 143) |
Sidechain | 90.8 % (895 of 986) | 90.1 % (535 of 594) | 94.4 % (356 of 377) | 26.7 % (4 of 15) |
Aromatic | 81.6 % (111 of 136) | 86.8 % (59 of 68) | 75.8 % (50 of 66) | 100.0 % (2 of 2) |
Methyl | 100.0 % (164 of 164) | 100.0 % (82 of 82) | 100.0 % (82 of 82) |
1. BA42
MSKIEEFLTA EEEKAIVDAI RDAEKNTSGE IRVHLEKTSE IDVFDRAMDV FHNLKMDNTK LQNGVLIYVA VEDKTFVIYG DKGINDVVSD DFWDTTRNAI QLQFKQGNFK QGLVDGIEKA GMALAKYFPW KKDDIDELPN TISKGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | 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 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 301 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BA42 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | PMSF | natural abundance | 0.02 mM | |
4 | beta-mercaptoethanol | natural abundance | 10 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_17957_2lt2.nef |
Input source #2: Coordindates | 2lt2.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 | Error |
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 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG ||||||||||||||||||||||||||||||||||||||||||||| QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 145 | 0 | 0 | 100.0 |
Content subtype: combined_17957_2lt2.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..KIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG ||||||||||||||||||||||||||||||||||||||||||||| QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
59 | THR | HG1 | 5.849 |
96 | THR | HG1 | 5.353 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 891 | 821 | 92.1 |
13C chemical shifts | 667 | 638 | 95.7 |
15N chemical shifts | 162 | 145 | 89.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 297 | 292 | 98.3 |
13C chemical shifts | 290 | 286 | 98.6 |
15N chemical shifts | 143 | 140 | 97.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 594 | 529 | 89.1 |
13C chemical shifts | 377 | 352 | 93.4 |
15N chemical shifts | 19 | 5 | 26.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 86 | 82 | 95.3 |
13C chemical shifts | 86 | 82 | 95.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 58 | 85.3 |
13C chemical shifts | 66 | 48 | 72.7 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..KIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG ||||||||||||||||||||||||||||||||||||||||||||| QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI | |||| ||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||| ||||||| ||||||||| ...I..FLTA.EEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNL.MDNTKLQNGVLIYVAVEDKTFVIYGDK.INDVVSD.FWDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG |||||||||||||||||||||||||||||||| |||||||||||| QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKK.DIDELPNTISKG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI ||||||||||||||||||| | |||||| |||||||||||||||||| ||||||||||| || | | |||||||||| |||||||| ........TAEEEKAIVDAIRDAEKNT..E.RVHLEK....DVFDRAMDVFHNLKMDNT..QNGVLIYVAVE.KT.V.Y.DKGINDVVSD..WDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG |||||||||||||||||||||||||||| | | | | QLQFKQGNFKQGLVDGIEKAGMALAKYF..K..D........S.G
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||| ......FLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDV.SDDFWDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG ||||||||||||||||||||||||||||||||||||||||||||| QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI ||||||||| || ||||||||||| ||||||| | | |||| || ||||||||||||| || |||||||||| ||||||| ||||||||| .......LTAEEEKAI.DA..DAEKNTSGEIR.HLEKTSE.D..D.AMDV.HN.KMDNTKLQNGVLI.VA.EDKTFVIYGD.GINDVVS..FWDTTRNAI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG |||||||||||| ||||||||||||||| |||||||| || || QLQFKQGNFKQG.VDGIEKAGMALAKYF.WKKDDIDE..NT.SK -------110-------120-------130-------140----
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSKIEEFLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVSDDFWDTTRNAI ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||| ......FLTAEEEKAIVDAIRDAEKNTSGEIRVHLEKTSEIDVFDRAMDVFHNLKMDNTKLQNGVLIYVAVEDKTFVIYGDKGINDVVS.DFWDTTRNAI -------110-------120-------130-------140----- QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG ||||||||||||||||||||||||||||||||||||||||||||| QLQFKQGNFKQGLVDGIEKAGMALAKYFPWKKDDIDELPNTISKG