Human Regenerating Gene Type IV (REG IV) PROTEIN, P91S mutant
QSCAPGWFYH KSNCYGYFRK LRNWSDAELE CQSYGNGAHL ASILSLKEAS TIAEYISGYQ RSQSIWIGLH DPQKRQQWQW IDGAMYLYRS WSGKSMGGNK HCAEMSSNNN FLTWSSNECN KRQHFLCKYR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.1 % (1408 of 1563) | 89.6 % (734 of 819) | 89.5 % (529 of 591) | 94.8 % (145 of 153) |
Backbone | 97.2 % (754 of 776) | 97.0 % (260 of 268) | 97.4 % (370 of 380) | 96.9 % (124 of 128) |
Sidechain | 85.1 % (772 of 907) | 86.0 % (474 of 551) | 83.7 % (277 of 331) | 84.0 % (21 of 25) |
Aromatic | 60.2 % (130 of 216) | 61.1 % (66 of 108) | 57.4 % (58 of 101) | 85.7 % (6 of 7) |
Methyl | 95.0 % (76 of 80) | 95.0 % (38 of 40) | 95.0 % (38 of 40) |
1. P91S
QSCAPGWFYH KSNCYGYFRK LRNWSDAELE CQSYGNGAHL ASILSLKEAS TIAEYISGYQ RSQSIWIGLH DPQKRQQWQW IDGAMYLYRS WSGKSMGGNK HCAEMSSNNN FLTWSSNECN KRQHFLCKYRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Human Regenerating Gene Type IV | [U-99% 15N] | 1 mM | |
2 | Human Regenerating Gene Type IV | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16767_2kv3.nef |
Input source #2: Coordindates | 2kv3.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:3:CYS:SG | A:14:CYS:SG | oxidized, CA 57.278, CB 41.566 ppm | oxidized, CA 52.827, CB 42.665 ppm | 2.02 |
A:31:CYS:SG | A:127:CYS:SG | oxidized, CA 55.913, CB 33.295 ppm | oxidized, CA 51.697, CB 40.391 ppm | 2.019 |
A:102:CYS:SG | A:119:CYS:SG | oxidized, CA 59.547, CB 47.284 ppm | oxidized, CA 57.295, CB 43.973 ppm | 2.021 |
Other 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-------100 QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQSIWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQSIWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK -------110-------120-------130- HCAEMSSNNNFLTWSSNECNKRQHFLCKYRP ||||||||||||||||||||||||||||||| HCAEMSSNNNFLTWSSNECNKRQHFLCKYRP
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 131 | 0 | 0 | 100.0 |
Content subtype: combined_16767_2kv3.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQSIWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||| QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQ.IWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130- HCAEMSSNNNFLTWSSNECNKRQHFLCKYRP |||||||||||||||||||||||||||||| HCAEMSSNNNFLTWSSNECNKRQHFLCKYR -------110-------120-------130
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
60 | GLN | CD | 110.744 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 826 | 729 | 88.3 |
13C chemical shifts | 596 | 522 | 87.6 |
15N chemical shifts | 160 | 145 | 90.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 269 | 260 | 96.7 |
13C chemical shifts | 262 | 249 | 95.0 |
15N chemical shifts | 128 | 124 | 96.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 557 | 469 | 84.2 |
13C chemical shifts | 334 | 273 | 81.7 |
15N chemical shifts | 32 | 21 | 65.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 38 | 88.4 |
13C chemical shifts | 43 | 38 | 88.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 108 | 62 | 57.4 |
13C chemical shifts | 101 | 54 | 53.5 |
15N chemical shifts | 7 | 6 | 85.7 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQSIWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||| QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQ.IWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130- HCAEMSSNNNFLTWSSNECNKRQHFLCKYRP |||||||||||||||||||||||||||||| HCAEMSSNNNFLTWSSNECNKRQHFLCKYR -------110-------120-------130
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QSCAPGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQSIWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGGNK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....PGWFYHKSNCYGYFRKLRNWSDAELECQSYGNGAHLASILSLKEASTIAEYISGYQRSQSIWIGLHDPQKRQQWQWIDGAMYLYRSWSGKSMGG.. -------110-------120-------130- HCAEMSSNNNFLTWSSNECNKRQHFLCKYRP ||||||||||||||||||| ||||||||||| HCAEMSSNNNFLTWSSNEC.KRQHFLCKYRP