1H, 13C, 15N chemical shift assignments of Streptomyces virginiae VirA acp5a
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 98.2 % (898 of 914) | 98.3 % (455 of 463) | 98.1 % (363 of 370) | 98.8 % (80 of 81) |
Backbone | 98.0 % (488 of 498) | 98.3 % (169 of 172) | 97.6 % (241 of 247) | 98.7 % (78 of 79) |
Sidechain | 98.8 % (487 of 493) | 98.3 % (286 of 291) | 99.5 % (199 of 200) | 100.0 % (2 of 2) |
Aromatic | 100.0 % (62 of 62) | 100.0 % (31 of 31) | 100.0 % (31 of 31) | |
Methyl | 98.4 % (120 of 122) | 96.7 % (59 of 61) | 100.0 % (61 of 61) |
1. entity
GPGSAGRQEE IAEEVARLLA GVLYLEPDRL DPEETFLTLG VDSILGVEFV AAVNAAYPVG VKATALYDHP TPAAFARHIA ESLGASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | 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 | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker AMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 100 mM | |
2 | EDTA | natural abundance | 1 mM | |
3 | acp5a | [U-99% 13C; U-99% 15N] | 1 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19536_2mf4.nef |
Input source #2: Coordindates | 2mf4.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
---------6740------6750------6760------6770------6780------6790------6800------6810-- GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA --------10--------20--------30--------40--------50--------60--------70--------80-----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 85 | 0 | 0 | 100.0 |
Content subtype: combined_19536_2mf4.nef
Assigned chemical shifts
---------6740------6750------6760------6770------6780------6790------6800------6810-- GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
6735 | GLN | CD | 179.368 |
6781 | ASN | CG | 175.413 |
6789 | LYS | HZ1 | 6.934 |
6789 | LYS | HZ2 | 6.934 |
6789 | LYS | HZ3 | 6.934 |
6796 | HIS | ND1 | 208.042 |
6796 | HIS | NE2 | 176.704 |
6805 | HIS | ND1 | 191.56 |
6805 | HIS | NE2 | 204.923 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 463 | 462 | 99.8 |
13C chemical shifts | 370 | 362 | 97.8 |
15N chemical shifts | 85 | 84 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 172 | 171 | 99.4 |
13C chemical shifts | 170 | 163 | 95.9 |
15N chemical shifts | 79 | 78 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 291 | 291 | 100.0 |
13C chemical shifts | 200 | 199 | 99.5 |
15N chemical shifts | 6 | 6 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 61 | 100.0 |
13C chemical shifts | 61 | 61 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 31 | 100.0 |
13C chemical shifts | 31 | 31 | 100.0 |
Distance restraints
Dihedral angle restraints
---------6740------6750------6760------6770------6780------6790------6800------6810-- GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA ||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||| ||||||||||||| .......QEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAA....VKATALYDH..PAAFARHIAESLG --6730---6740------6750------6760------6770------6780------6790------6800------6810-