Backbone and side-chain assignments of an effector membrane localization domain from Vibrio vulnificus MARTX toxin
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 70.7 % (750 of 1061) | 64.2 % (355 of 553) | 78.4 % (320 of 408) | 75.0 % (75 of 100) |
Backbone | 85.8 % (460 of 536) | 82.1 % (151 of 184) | 89.0 % (235 of 264) | 84.1 % (74 of 88) |
Sidechain | 60.1 % (366 of 609) | 55.3 % (204 of 369) | 70.6 % (161 of 228) | 8.3 % (1 of 12) |
Aromatic | 6.4 % (5 of 78) | 10.3 % (4 of 39) | 2.6 % (1 of 39) | |
Methyl | 84.3 % (86 of 102) | 88.2 % (45 of 51) | 80.4 % (41 of 51) |
1. VvMARTX MLD
MGQIFTVQEL KERAKVFAKP IGASYQGILD QLDLVHQAKG RDQIAASFEL NKKINDYIAE HPTSGRNQAL TQLKEQVTSA LGLEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | 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 | 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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | .01 mM | |
2 | EDTA | natural abundance | 2 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | VvMARTX MLD | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | Tris-HCl | natural abundance | 50 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18562_2n9w.nef |
Input source #2: Coordindates | 2n9w.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 MGQIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTSGRNQALTQLKEQVTSALGLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGQIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTSGRNQALTQLKEQVTSALGLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 90 | 0 | 0 | 100.0 |
Content subtype: combined_18562_2n9w.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MGQIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTSGRNQALTQLKEQVTSALGLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||| ..QIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTS.RNQALTQLKEQVTSALGLE --------10--------20--------30--------40--------50--------60--------70--------80----
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
33 | ASP | HD2 | 1.16 |
41 | ARG | CZ | 43.199 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 408 | 322 | 78.9 |
1H chemical shifts | 553 | 338 | 61.1 |
15N chemical shifts | 103 | 73 | 70.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 180 | 161 | 89.4 |
1H chemical shifts | 184 | 152 | 82.6 |
15N chemical shifts | 88 | 73 | 83.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 228 | 161 | 70.6 |
1H chemical shifts | 369 | 186 | 50.4 |
15N chemical shifts | 15 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 52 | 41 | 78.8 |
1H chemical shifts | 52 | 44 | 84.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 39 | 0 | 0.0 |
1H chemical shifts | 39 | 1 | 2.6 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MGQIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTSGRNQALTQLKEQVTSALGLEHHHHHH ||||||||||||||||||||| ||||||||||||||| |||||||||||||||||||||||| ||||||||||||||||||| ..QIFTVQELKERAKVFAKPIGA.YQGILDQLDLVHQAK.RDQIAASFELNKKINDYIAEHPTS.RNQALTQLKEQVTSALGLE --------10--------20--------30--------40--------50--------60--------70--------80----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MGQIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTSGRNQALTQLKEQVTSALGLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..QIFTVQELKERAKVFAKPIGASYQGILDQLDLVHQAKGRDQIAASFELNKKINDYIAEHPTSGRNQALTQLKEQVTSALGLE --------10--------20--------30--------40--------50--------60--------70--------80----