1H, 13C, and 15N Chemical Shift Assignments and structure of Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b.
MARMIHCAKL GKEAEGLDFP PLPGELGKRL YESVSKQAWQ DWLKQQTMLI NENRLNMADP RARQYLMKQT EKYFFGEGAD QASGYVPPAQ G
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 80.4 % (878 of 1092) | 74.6 % (432 of 579) | 85.1 % (353 of 415) | 94.9 % (93 of 98) |
Backbone | 93.6 % (500 of 534) | 91.3 % (168 of 184) | 94.0 % (249 of 265) | 97.6 % (83 of 85) |
Sidechain | 71.5 % (458 of 641) | 66.8 % (264 of 395) | 79.0 % (184 of 233) | 76.9 % (10 of 13) |
Aromatic | 46.7 % (42 of 90) | 46.7 % (21 of 45) | 48.8 % (21 of 43) | 0.0 % (0 of 2) |
Methyl | 83.8 % (62 of 74) | 83.8 % (31 of 37) | 83.8 % (31 of 37) |
1. entity
MARMIHCAKL GKEAEGLDFP PLPGELGKRL YESVSKQAWQ DWLKQQTMLI NENRLNMADP RARQYLMKQT EKYFFGEGAD QASGYVPPAQ GSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Bruker AMX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Probable Fe(2+)-trafficking protein | [U-95% 13C; U-95% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | H2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25508_2mzy.nef |
Input source #2: Coordindates | 2mzy.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- MARMIHCAKLGKEAEGLDFPPLPGELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYVPPAQG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MARMIHCAKLGKEAEGLDFPPLPGELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYVPPAQG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 91 | 0 | 0 | 100.0 |
Content subtype: combined_25508_2mzy.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MARMIHCAKLGKEAEGLDFPPLPGELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYVPPAQG ||||||||||||||||||| || ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||| MARMIHCAKLGKEAEGLDF.PL.GELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYV.PAQG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
37 | GLN | CD | 180.018 |
40 | GLN | CD | 180.146 |
45 | GLN | CD | 178.713 |
51 | ASN | CG | 175.882 |
53 | ASN | CG | 177.232 |
56 | ASN | CG | 177.514 |
64 | GLN | CD | 179.981 |
69 | GLN | CD | 179.201 |
81 | GLN | CD | 180.498 |
90 | GLN | CD | 180.767 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 579 | 430 | 74.3 |
13C chemical shifts | 415 | 351 | 84.6 |
15N chemical shifts | 103 | 93 | 90.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 184 | 167 | 90.8 |
13C chemical shifts | 182 | 168 | 92.3 |
15N chemical shifts | 85 | 83 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 395 | 263 | 66.6 |
13C chemical shifts | 233 | 183 | 78.5 |
15N chemical shifts | 18 | 10 | 55.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 31 | 73.8 |
13C chemical shifts | 42 | 31 | 73.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 21 | 46.7 |
13C chemical shifts | 43 | 21 | 48.8 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MARMIHCAKLGKEAEGLDFPPLPGELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYVPPAQG ||||||||||||||||||| || ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| MARMIHCAKLGKEAEGLDF.PL.GELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYV.PAQ --------10--------20--------30--------40--------50--------60--------70--------80--------90
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MARMIHCAKLGKEAEGLDFPPLPGELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYVPPAQG ||||||||||||||||||| | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||| MARMIHCAKLGKEAEGLDF..L.GELGKRLYESVSKQAWQDWLKQQTMLINENRLNMADPRARQYLMKQTEKYFFGEGADQASGYV.PAQG