Chemical Shift Assignments and structure of Q4D059, a hypothetical protein from Trypanosoma cruzi
GSAMGHMPAV DVEIHFPLKR IAAEGYAEDE LLLNQMGKVN DTPEEEGMPL RAWVIKCAHE ALEKNPKIRE VYLKPRAVKN SSVQFHVIFD EE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 81.2 % (879 of 1083) | 79.0 % (448 of 567) | 81.6 % (345 of 423) | 92.5 % (86 of 93) |
Backbone | 88.9 % (480 of 540) | 88.5 % (162 of 183) | 88.2 % (239 of 271) | 91.9 % (79 of 86) |
Sidechain | 76.2 % (480 of 630) | 74.5 % (286 of 384) | 78.2 % (187 of 239) | 100.0 % (7 of 7) |
Aromatic | 62.2 % (46 of 74) | 62.2 % (23 of 37) | 61.1 % (22 of 36) | 100.0 % (1 of 1) |
Methyl | 85.0 % (85 of 100) | 84.0 % (42 of 50) | 86.0 % (43 of 50) |
1. HP Q4D059
GSAMGHMPAV DVEIHFPLKR IAAEGYAEDE LLLNQMGKVN DTPEEEGMPL RAWVIKCAHE ALEKNPKIRE VYLKPRAVKN SSVQFHVIFD EESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HP_Q4D059 | [U-100% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | [U-100% 2H] | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | HP_Q4D059 | natural abundance | 0.5 mM | |
12 | sodium phosphate | natural abundance | 20 mM | |
13 | sodium chloride | natural abundance | 50 mM | |
14 | H2O | natural abundance | 90 % | |
15 | D2O | [U-100% 2H] | 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 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HP_Q4D059 | [U-100% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | HP_Q4D059 | natural abundance | 0.5 mM | |
12 | sodium phosphate | natural abundance | 20 mM | |
13 | sodium chloride | natural abundance | 50 mM | |
14 | H2O | natural abundance | 90 % | |
15 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | HP_Q4D059 | natural abundance | 0.5 mM | |
12 | sodium phosphate | natural abundance | 20 mM | |
13 | sodium chloride | natural abundance | 50 mM | |
14 | H2O | natural abundance | 90 % | |
15 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HP_Q4D059 | [U-100% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HP_Q4D059 | [U-100% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | HP_Q4D059 | [U-100% 13C; U-100% 15N] | 0.3 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | [U-100% 2H] | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19893_2mni.nef |
Input source #2: Coordindates | 2mni.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-- GSAMGHMPAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSAMGHMPAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 92 | 0 | 0 | 100.0 |
Content subtype: combined_19893_2mni.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- GSAMGHMPAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .......PAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 567 | 426 | 75.1 |
13C chemical shifts | 423 | 335 | 79.2 |
15N chemical shifts | 97 | 84 | 86.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 183 | 162 | 88.5 |
13C chemical shifts | 184 | 152 | 82.6 |
15N chemical shifts | 86 | 77 | 89.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 384 | 264 | 68.8 |
13C chemical shifts | 239 | 183 | 76.6 |
15N chemical shifts | 11 | 7 | 63.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 54 | 44 | 81.5 |
13C chemical shifts | 54 | 44 | 81.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 37 | 23 | 62.2 |
13C chemical shifts | 36 | 22 | 61.1 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- GSAMGHMPAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........AVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- GSAMGHMPAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE | | | ||| || || | ||||||||||| ||||||||||||||||| | | | | ||||||| .........V.V.I.FPL.RI.AE..A.DELLLNQMGKV.......GMPLRAWVIKCAHEALE.....R.V.L........S.QFHVIFD --------10--------20--------30--------40--------50--------60--------70--------80--------90
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- GSAMGHMPAVDVEIHFPLKRIAAEGYAEDELLLNQMGKVNDTPEEEGMPLRAWVIKCAHEALEKNPKIREVYLKPRAVKNSSVQFHVIFDEE |||||||||||||| ||| |||||||| |||||||||||||||| ||||||| |||||||||||||||| .......PAVDVEIHFPLKRI...GYA.DELLLNQM............PLRAWVIKCAHEALEK....REVYLKP.AVKNSSVQFHVIFDEE