1H, 15N and 13C resonance assignment of a common Major Urinary Protein of the mouse
MGSSHHHHHH IEGREEASST GRNFNVEKIN GEWHTIILAS DKREKIEDNG NFRLFLEQIH VLENSLVLKF HTVRDEECSE LSMVADKTEK AGEYSVTYDG FNTFTIPKTD YDNFLMAHLI NEKDGETFQL MGLYGREPDL SSDIKERFAQ LCEEHGILRE NIIDLSNANR CLQARE
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS78:SG | 1:CYS171:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.7 % (1763 of 2056) | 82.5 % (883 of 1070) | 89.3 % (710 of 795) | 89.0 % (170 of 191) |
Backbone | 92.1 % (969 of 1052) | 90.3 % (326 of 361) | 93.0 % (481 of 517) | 93.1 % (162 of 174) |
Sidechain | 81.1 % (948 of 1169) | 78.6 % (557 of 709) | 86.5 % (383 of 443) | 47.1 % (8 of 17) |
Aromatic | 61.2 % (109 of 178) | 61.8 % (55 of 89) | 61.4 % (54 of 88) | 0.0 % (0 of 1) |
Methyl | 98.8 % (168 of 170) | 98.8 % (84 of 85) | 98.8 % (84 of 85) |
1. MUP11
MGSSHHHHHH IEGREEASST GRNFNVEKIN GEWHTIILAS DKREKIEDNG NFRLFLEQIH VLENSLVLKF HTVRDEECSE LSMVADKTEK AGEYSVTYDG FNTFTIPKTD YDNFLMAHLI NEKDGETFQL MGLYGREPDL SSDIKERFAQ LCEEHGILRE NIIDLSNANR CLQARESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
7 | potassium phosphate | natural abundance | 25 mM | |
8 | sodium azide | natural abundance | 0.2 % | |
9 | D2O | natural abundance | 100 % |
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 - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
7 | potassium phosphate | natural abundance | 25 mM | |
8 | sodium azide | natural abundance | 0.2 % | |
9 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MUP11 | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.2 % | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17447_2lb6.nef |
Input source #2: Coordindates | 2lb6.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 (Ã…) |
---|---|---|---|---|
A:83:CYS:SG | A:176:CYS:SG | oxidized, CA 56.584, CB 45.295 ppm | oxidized, CA 55.632, CB 41.083 ppm | 1.993 |
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----- MGSSHHHHHHIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGSSHHHHHHIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --110-------120-------130-------140-------150-------160-------170-------180- FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE -------110-------120-------130-------140-------150-------160-------170------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 176 | 0 | 0 | 100.0 |
Content subtype: combined_17447_2lb6.nef
Assigned chemical shifts
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- MGSSHHHHHHIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .........HIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG --110-------120-------130-------140-------150-------160-------170-------180- FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||| FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNAN.CLQARE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1070 | 906 | 84.7 |
13C chemical shifts | 795 | 714 | 89.8 |
15N chemical shifts | 201 | 170 | 84.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 361 | 336 | 93.1 |
13C chemical shifts | 352 | 330 | 93.8 |
15N chemical shifts | 174 | 162 | 93.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 709 | 570 | 80.4 |
13C chemical shifts | 443 | 384 | 86.7 |
15N chemical shifts | 27 | 8 | 29.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 89 | 84 | 94.4 |
13C chemical shifts | 89 | 84 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 89 | 55 | 61.8 |
13C chemical shifts | 88 | 54 | 61.4 |
15N chemical shifts | 1 | 0 | 0.0 |
Covalent bonds
Distance restraints
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- MGSSHHHHHHIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .........HIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG --110-------120-------130-------140-------150-------160-------170-------180- FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||| FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNAN.CLQARE
Dihedral angle restraints
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- MGSSHHHHHHIEGREEASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG ||| |||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||| .GSS........GREEASSTGRNFNVEKINGEWHTIILASDKREKIED....RLFLEQIHVLENSLVLKFHTVRDEECSELSMVADKTEKAGEYSVTYDG ---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- --110-------120-------130-------140-------150-------160-------170-------180- FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANRCLQARE |||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||| ||| FNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGR.PDLSSDIKERFAQLCEEHGILRENIIDLSNAN...QAR --110-------120-------130-------140-------150-------160-------170-------180