1H, 13C, and 15N Chemical Shift Assignments for FCS domain from human polyhomeotic homolog 1
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.3 % (513 of 562) | 90.3 % (269 of 298) | 92.5 % (198 of 214) | 92.0 % (46 of 50) |
Backbone | 89.7 % (260 of 290) | 88.0 % (88 of 100) | 90.9 % (130 of 143) | 89.4 % (42 of 47) |
Sidechain | 90.2 % (286 of 317) | 88.9 % (176 of 198) | 92.2 % (107 of 116) | 100.0 % (3 of 3) |
Aromatic | 100.0 % (44 of 44) | 100.0 % (22 of 22) | 100.0 % (22 of 22) | |
Methyl | 80.0 % (24 of 30) | 80.0 % (12 of 15) | 80.0 % (12 of 15) |
1. FCS domain of hPh1
GTRGVDSPSA ELDKKANLLK CEYCGKYAPA EQFRGSKRFC SMTCAKRYNSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Zn bound FCS domain of hPh1 | [U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Zn bound FCS domain of hPh1 | [U-95% 13C; U-95% 15N] | 1.5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | Zn bound FCS domain of hPh1 | [U-10% 13C; U-99% 15N] | 1.5 mM | |
8 | H2O | natural abundance | 95 % | |
9 | D2O | natural abundance | 5 % |
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 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Zn bound FCS domain of hPh1 | [U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Zn bound FCS domain of hPh1 | [U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Zn bound FCS domain of hPh1 | [U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Zn bound FCS domain of hPh1 | [U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Zn bound FCS domain of hPh1 | [U-95% 13C; U-95% 15N] | 1.5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Zn bound FCS domain of hPh1 | [U-95% 13C; U-95% 15N] | 1.5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Zn bound FCS domain of hPh1 | [U-95% 13C; U-95% 15N] | 1.5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Zn bound FCS domain of hPh1 | [U-95% 13C; U-95% 15N] | 1.5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Zn bound FCS domain of hPh1 | [U-95% 13C; U-95% 15N] | 1.5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_17396_2l8e.nef |
Input source #2: Coordindates | 2l8e.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 (Å) |
---|---|---|---|---|
1:44:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:24:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:40:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:21:CYS:SG | 2:1: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 | None |
Sequence alignments
--------790-------800-------810-------820-------- GTRGVDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN ||||||||||||||||||||||||||||||||||||||||||||||||| GTRGVDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN --------10--------20--------30--------40---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 49 | 0 | 0 | 100.0 |
Content subtype: combined_17396_2l8e.nef
Assigned chemical shifts
--------790-------800-------810-------820-------- GTRGVDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN ||||||||||||||||||||||||||||||||||||||||||||| ....VDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN 780-----790-------800-------810-------820--------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 298 | 276 | 92.6 |
13C chemical shifts | 214 | 198 | 92.5 |
15N chemical shifts | 54 | 46 | 85.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 100 | 90 | 90.0 |
13C chemical shifts | 98 | 87 | 88.8 |
15N chemical shifts | 47 | 43 | 91.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 198 | 186 | 93.9 |
13C chemical shifts | 116 | 111 | 95.7 |
15N chemical shifts | 7 | 3 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 16 | 15 | 93.8 |
13C chemical shifts | 16 | 15 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 22 | 22 | 100.0 |
13C chemical shifts | 22 | 22 | 100.0 |
Covalent bonds
Distance restraints
--------790-------800-------810-------820-------- GTRGVDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN || ||| ||| | |||||| || |||| || |||| ...........LD.KAN....EYC.K.APAEQF.GS.RFCS.TC.KRYN 780-----790-------800-------810-------820--------
--------790-------800-------810-------820-------- GTRGVDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN | ||||||||||||||||||||||||| |||| ||||||| ....V....AELDKKANLLKCEYCGKYAPAEQFR..KRFC.MTCAKRY 780-----790-------800-------810-------820-------
--------790-------800-------810-------820-------- GTRGVDSPSAELDKKANLLKCEYCGKYAPAEQFRGSKRFCSMTCAKRYN | ||||||||||||||||||||||||| |||| ||||||| ....V....AELDKKANLLKCEYCGKYAPAEQFR..KRFC.MTCAKRY 780-----790-------800-------810-------820-------