Solution structure of the T119M variant of transthyretin in its monomeric state
GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPMHEH AEVVFTANDS GPRRYTIAAM LSPYSYSTMA VVTNPKE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 82.2 % (1162 of 1414) | 89.9 % (652 of 725) | 69.9 % (395 of 565) | 92.7 % (115 of 124) |
Backbone | 79.9 % (596 of 746) | 93.8 % (240 of 256) | 66.0 % (245 of 371) | 93.3 % (111 of 119) |
Sidechain | 86.4 % (678 of 785) | 87.8 % (412 of 469) | 84.2 % (262 of 311) | 80.0 % (4 of 5) |
Aromatic | 66.7 % (80 of 120) | 85.0 % (51 of 60) | 46.6 % (27 of 58) | 100.0 % (2 of 2) |
Methyl | 97.8 % (135 of 138) | 100.0 % (69 of 69) | 95.7 % (66 of 69) |
1. T119M M-TTR
GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPMHEH AEVVFTANDS GPRRYTIAAM LSPYSYSTMA VVTNPKESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 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 |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Oxford Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | T119M M-TTR | [U-13C; U-15N] | protein | 0.6 ~ 1.2 mM |
2 | MES | natural abundance | buffer | 50 mM |
3 | sodium chloride | natural abundance | salt | 100 mM |
4 | DTT | natural abundance | 5 mM | |
5 | DSS | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | solvent | 90 % |
7 | D2O | [U-2H] | solvent | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25987_2nbp.nef |
Input source #2: Coordindates | 2nbp.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 GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDS -------110-------120------- GPRRYTIAAMLSPYSYSTMAVVTNPKE ||||||||||||||||||||||||||| GPRRYTIAAMLSPYSYSTMAVVTNPKE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 127 | 0 | 0 | 100.0 |
Content subtype: combined_25987_2nbp.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTA.DS -------110-------120------- GPRRYTIAAMLSPYSYSTMAVVTNPKE || ||||||||||||||||||||||| GP..YTIAAMLSPYSYSTMAVVTNPKE
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
34 | ARG | HH11 | 6.998 |
34 | ARG | HH12 | 6.998 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 725 | 650 | 89.7 |
13C chemical shifts | 565 | 381 | 67.4 |
15N chemical shifts | 128 | 114 | 89.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 256 | 238 | 93.0 |
13C chemical shifts | 254 | 122 | 48.0 |
15N chemical shifts | 119 | 110 | 92.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 469 | 412 | 87.8 |
13C chemical shifts | 311 | 259 | 83.3 |
15N chemical shifts | 9 | 4 | 44.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 73 | 73 | 100.0 |
13C chemical shifts | 73 | 71 | 97.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 60 | 51 | 85.0 |
13C chemical shifts | 58 | 26 | 44.8 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || |||||||| || GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGIS.MH.HAEVVFTA.DS -------110-------120------- GPRRYTIAAMLSPYSYSTMAVVTNPKE || |||||||||||| |||||||||| GP..YTIAAMLSPYSY.TMAVVTNPKE
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTANDS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | ..T.....KCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPMHEHAEVVFTAN.S --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120------- GPRRYTIAAMLSPYSYSTMAVVTNPKE || ||||||||||||| ||||||| GP.RYTIAAMLSPYSY.TMAVVTN -------110-------120----