Chemical shift assignments of the F104-to-5-flurotryptophan mutant of cardiac troponin C
MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL FRMWDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DEFLEFMKGV E
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.5 % (1589 of 1858) | 79.5 % (771 of 970) | 92.2 % (662 of 718) | 91.8 % (156 of 170) |
Backbone | 96.8 % (931 of 962) | 95.5 % (317 of 332) | 97.7 % (460 of 471) | 96.9 % (154 of 159) |
Sidechain | 77.1 % (806 of 1045) | 71.2 % (454 of 638) | 88.4 % (350 of 396) | 18.2 % (2 of 11) |
Aromatic | 37.9 % (44 of 116) | 43.1 % (25 of 58) | 31.6 % (18 of 57) | 100.0 % (1 of 1) |
Methyl | 100.0 % (148 of 148) | 100.0 % (74 of 74) | 100.0 % (74 of 74) |
1. F104(FTR)
MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL FRMWDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DEFLEFMKGV ESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 6.7 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | F104(FTR) | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
2 | Calcium | natural abundance | 10 (±1.0) mM | |
3 | potassium chloride | natural abundance | 100 (±10.0) mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15427_2jtz.nef |
Input source #2: Coordindates | 2jtz.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 | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
1:103:MET:C | 1:104:FTR:N | unknown | unknown | n/a |
1:104:FTR:C | 1:105:ASP:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 104 | FTR | FLUOROTRYPTOPHANE | Coordinates |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKSEEELSDL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKSEEELSDL -------110-------120-------130-------140-------150-------160- FRMXDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FRMXDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 161 | 0 | 0 | 100.0 |
Content subtype: combined_15427_2jtz.nef
Assigned chemical shifts
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKSEEELSDL ||||||||||||||||||||||||||||||||||| |||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| .DDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSI.TKELGKVMRMLGQNPT.EELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKSEEELSDL -------110-------120-------130-------140-------150-------160- FRMXDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE ||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FRM.DKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKSEEELSDL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||| ..DIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRS.KDDSKGKSEEELSDL -------110-------120-------130-------140-------150-------160- FRMXDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE ||| |||||||||||||||||| |||||||||||||||||||| ||||||||||| ||| FRM.DKNADGYIDLDELKIMLQ..GETITEDDIEELMKDGDKNN.GRIDYDEFLEF..GVE