Skint1 IgV
MSSEPFIVNG LEGPVLASLG GNLELSCQLS PPQQAQHMEI RWFRNLYTEP VHLYRDGKDM FGEIISKYVE RTELLKDGIG EGKVTLRIFN VTVDDDGSYH CVFKDGDFYE EHITEVKITM SSEPFIVNGL EGPVLASLGG NLELSCQLSP PQQAQHMEIR WFRNLYTEPV HLYRDGKDMF GEIISKYVER TELLKDGIGE GKVTLRIFNV TVDDDGSYHC VFKDGDFYEE HITEVKIT
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS27:SG | 1:CYS101:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 46.1 % (1289 of 2798) | 43.9 % (638 of 1452) | 47.7 % (525 of 1100) | 51.2 % (126 of 246) |
Backbone | 54.3 % (765 of 1408) | 52.0 % (254 of 488) | 55.9 % (387 of 692) | 54.4 % (124 of 228) |
Sidechain | 40.1 % (644 of 1606) | 39.8 % (384 of 964) | 41.3 % (258 of 624) | 11.1 % (2 of 18) |
Aromatic | 3.1 % (8 of 256) | 3.1 % (4 of 128) | 3.2 % (4 of 126) | 0.0 % (0 of 2) |
Methyl | 52.0 % (133 of 256) | 51.6 % (66 of 128) | 52.3 % (67 of 128) |
1. Skint1 IgV
MSSEPFIVNG LEGPVLASLG GNLELSCQLS PPQQAQHMEI RWFRNLYTEP VHLYRDGKDM FGEIISKYVE RTELLKDGIG EGKVTLRIFN VTVDDDGSYH CVFKDGDFYE EHITEVKITM SSEPFIVNGL EGPVLASLGG NLELSCQLSP PQQAQHMEIR WFRNLYTEPV HLYRDGKDMF GEIISKYVER TELLKDGIGE GKVTLRIFNV TVDDDGSYHC VFKDGDFYEE HITEVKITSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
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 - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Skint1 IgV | [U-100% 13C; U-100% 15N] | 1.4 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17833_2n4i.nef |
Input source #2: Coordindates | 2n4i.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:49:CYS:SG | A:123:CYS:SG | oxidized, CA 55.149, CB 50.611 ppm | oxidized, CA 53.234, CB 40.919 ppm | 2.035 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
------30--------40--------50--------60--------70--------80--------90-------100-------110-------120-- MSSEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWFRNLYTEPVHLYRDGKDMFGEIISKYVERTELLKDGIGEGKVTLRIFNVTVDDDGSYH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSSEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWFRNLYTEPVHLYRDGKDMFGEIISKYVERTELLKDGIGEGKVTLRIFNVTVDDDGSYH --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -----130-------140- CVFKDGDFYEEHITEVKIT ||||||||||||||||||| CVFKDGDFYEEHITEVKIT -------110---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 119 | 0 | 0 | 100.0 |
Content subtype: combined_17833_2n4i.nef
Assigned chemical shifts
------30--------40--------50--------60--------70--------80--------90-------100-------110-------120-- MSSEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWFRNLYTEPVHLYRDGKDMFGEIISKYVERTELLKDGIGEGKVTLRIFNVTVDDDGSYH ||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||| ||||||||||||||||||||||||||||||| MSSEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWF.........LYRDGKDMFGEIISKY.ERTELLKDGIGEGKVTLRIFNVTVDDDGSYH -----130-------140- CVFKDGDFYEEHITEVKIT ||||||||||||||||||| CVFKDGDFYEEHITEVKIT
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 550 | 424 | 77.1 |
1H chemical shifts | 726 | 531 | 73.1 |
15N chemical shifts | 128 | 99 | 77.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 238 | 217 | 91.2 |
1H chemical shifts | 244 | 211 | 86.5 |
15N chemical shifts | 114 | 99 | 86.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 312 | 207 | 66.3 |
1H chemical shifts | 482 | 320 | 66.4 |
15N chemical shifts | 14 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 67 | 55 | 82.1 |
1H chemical shifts | 67 | 55 | 82.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 63 | 0 | 0.0 |
1H chemical shifts | 64 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Covalent bonds
Distance restraints
------30--------40--------50--------60--------70--------80--------90-------100-------110-------120-- MSSEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWFRNLYTEPVHLYRDGKDMFGEIISKYVERTELLKDGIGEGKVTLRIFNVTVDDDGSYH ||||||| |||||||||||||||||||| |||||| ||||| ||||||| ||||| || ||||||||||||||||||||||||||||| ..SEPFIVN.LEGPVLASLGGNLELSCQLS.PQQAQH.EIRWF.........LYRDGKD.FGEII.KY...TELLKDGIGEGKVTLRIFNVTVDDDGSYH -----130-------140- CVFKDGDFYEEHITEVKIT ||||| ||||| | |||| CVFKD..FYEEH.T.VKIT
Dihedral angle restraints
------30--------40--------50--------60--------70--------80--------90-------100-------110-------120-- MSSEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWFRNLYTEPVHLYRDGKDMFGEIISKYVERTELLKDGIGEGKVTLRIFNVTVDDDGSYH ||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||| |||||||||||||||||||||||||||||| ..SEPFIVNGLEGPVLASLGGNLELSCQLSPPQQAQHMEIRWFRNLY....HLYRDGKDMFGEIISKYV.RTELLKDGIGEGKVTLRIFNVTVDDDGSYH -----130-------140- CVFKDGDFYEEHITEVKIT ||||||||||||||||||| CVFKDGDFYEEHITEVKIT