Chemical shift assignment of Hr4436B from Homo Sapiens, Northeast
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 71.3 % (616 of 864) | 68.8 % (313 of 455) | 73.0 % (243 of 333) | 78.9 % (60 of 76) |
Backbone | 80.0 % (349 of 436) | 77.2 % (115 of 149) | 81.6 % (177 of 217) | 81.4 % (57 of 70) |
Sidechain | 65.2 % (324 of 497) | 64.7 % (198 of 306) | 66.5 % (123 of 185) | 50.0 % (3 of 6) |
Aromatic | 39.0 % (39 of 100) | 40.0 % (20 of 50) | 38.0 % (19 of 50) | |
Methyl | 78.9 % (30 of 38) | 78.9 % (15 of 19) | 78.9 % (15 of 19) |
1. Hr4436B
MGHHHHHHSH MTHSDKPYKC DRCQASFRYK GNLASHKTVH TGEKPYRCNI CGAQFNRPAN LKTHTRIHSG EKPYSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | Hr4436B | [U-100% 15N] | 0.65 mM | |
11 | sodium azide | natural abundance | 2 % | |
12 | DTT | natural abundance | 10 mM | |
13 | ZnSO4 | natural abundance | 50 uM | |
14 | DSS | natural abundance | 50 uM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | MES | natural abundance | 20 mM | |
17 | C12E5 PEG/Hexanol | natural abundance | 4.2 % | |
18 | D20 | natural abundance | 5 % | |
19 | H2O | natural abundance | 95 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
20 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
21 | sodium azide | natural abundance | 2 % | |
22 | DTT | natural abundance | 10 mM | |
23 | ZnSO4 | natural abundance | 50 uM | |
24 | DSS | natural abundance | 50 uM | |
25 | sodium chloride | natural abundance | 100 mM | |
26 | MES | natural abundance | 20 mM | |
27 | Positively Charged Stretch Polyacrylamide Gel | natural abundance | 5 % | |
28 | D20 | natural abundance | 5 % | |
29 | H2O | natural abundance | 95 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium azide | natural abundance | 2 % | |
3 | DTT | natural abundance | 10 mM | |
4 | ZnSO4 | natural abundance | 50 uM | |
5 | DSS | natural abundance | 50 uM | |
6 | sodium chloride | natural abundance | 100 mM | |
7 | MES | natural abundance | 20 mM | |
8 | D20 | natural abundance | 5 % | |
9 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | Hr4436B | [U-100% 15N] | 0.65 mM | |
11 | sodium azide | natural abundance | 2 % | |
12 | DTT | natural abundance | 10 mM | |
13 | ZnSO4 | natural abundance | 50 uM | |
14 | DSS | natural abundance | 50 uM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | MES | natural abundance | 20 mM | |
17 | C12E5 PEG/Hexanol | natural abundance | 4.2 % | |
18 | D20 | natural abundance | 5 % | |
19 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz With Cold Probe
State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
20 | Hr4436B | [U-100% 13C; U-100% 15N] | 0.8 mM | |
21 | sodium azide | natural abundance | 2 % | |
22 | DTT | natural abundance | 10 mM | |
23 | ZnSO4 | natural abundance | 50 uM | |
24 | DSS | natural abundance | 50 uM | |
25 | sodium chloride | natural abundance | 100 mM | |
26 | MES | natural abundance | 20 mM | |
27 | Positively Charged Stretch Polyacrylamide Gel | natural abundance | 5 % | |
28 | D20 | natural abundance | 5 % | |
29 | H2O | natural abundance | 95 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17609_2lce.nef |
Input source #2: Coordindates | 2lce.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 | Error |
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 (Å) |
---|---|---|---|---|
1:40:HIS:NE2 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:68:HIS:NE2 | 2:2:ZN:ZN | unknown | unknown | n/a |
1:64:HIS:NE2 | 2:2:ZN:ZN | unknown | unknown | n/a |
1:36:HIS:NE2 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:23:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:20:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:51:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:48:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | Distance restraints |
B | 2 | ZN | ZINC ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70---- MGHHHHHHSHMTHSDKPYKCDRCQASFRYKGNLASHKTVHTGEKPYRCNICGAQFNRPANLKTHTRIHSGEKPY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGHHHHHHSHMTHSDKPYKCDRCQASFRYKGNLASHKTVHTGEKPYRCNICGAQFNRPANLKTHTRIHSGEKPY
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 74 | 0 | 0 | 100.0 |
Content subtype: combined_17609_2lce.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70---- MGHHHHHHSHMTHSDKPYKCDRCQASFRYKGNLASHKTVHTGEKPYRCNICGAQFNRPANLKTHTRIHSGEKPY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..............DKPYKCDRCQASFRYKGNLASHKTVHTGEKPYRCNICGAQFNRPANLKTHTRIHSGEKPY
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
36 | HIS | ND1 | 172.789 |
36 | HIS | NE2 | 216.832 |
40 | HIS | ND1 | 171.366 |
40 | HIS | NE2 | 213.636 |
64 | HIS | ND1 | 173.393 |
64 | HIS | NE2 | 214.44 |
68 | HIS | ND1 | 171.067 |
68 | HIS | NE2 | 211.142 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 455 | 313 | 68.8 |
13C chemical shifts | 333 | 238 | 71.5 |
15N chemical shifts | 81 | 59 | 72.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 149 | 117 | 78.5 |
13C chemical shifts | 148 | 118 | 79.7 |
15N chemical shifts | 70 | 56 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 306 | 196 | 64.1 |
13C chemical shifts | 185 | 120 | 64.9 |
15N chemical shifts | 11 | 3 | 27.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 21 | 15 | 71.4 |
13C chemical shifts | 21 | 15 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 20 | 40.0 |
13C chemical shifts | 50 | 17 | 34.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70---- MGHHHHHHSHMTHSDKPYKCDRCQASFRYKGNLASHKTVHTGEKPYRCNICGAQFNRPANLKTHTRIHSGEKPY ||||||||||||||||||||||||||| ||||||||||||||||||||||||||| ..............DKPYKCDRCQASFRYKGNLASHKTVHT...PYRCNICGAQFNRPANLKTHTRIHSGE --------10--------20--------30--------40--------50--------60--------70-
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70---- MGHHHHHHSHMTHSDKPYKCDRCQASFRYKGNLASHKTVHTGEKPYRCNICGAQFNRPANLKTHTRIHSGEKPY |||||||||||||||||||||||||||| ||||||||||||||||||||||||| .............SDKPYKCDRCQASFRYKGNLASHKTVHT...PYRCNICGAQFNRPANLKTHTRIHS --------10--------20--------30--------40--------50--------60---------