1H, 13C and 15N assignments of the four N-terminal domains of human fibrillin-1
SARGGGGHDA LKGPNVCGSR YNAYCCPGWK TLPGGNQCIV PICRHSCGDG FCSRPNMCTC PSGQIAPSCG SRSIQHCNIR CMNGGSCSDD HCLCQKGYIG THCGQPVCES GCLNGGRCVA PNRCACTYGF TGPQCE
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS17:SG | 1:CYS26:SG |
2 | disulfide | sing | 1:CYS25:SG | 1:CYS38:SG |
3 | disulfide | sing | 1:CYS43:SG | 1:CYS52:SG |
4 | disulfide | sing | 1:CYS47:SG | 1:CYS58:SG |
5 | disulfide | sing | 1:CYS60:SG | 1:CYS69:SG |
6 | disulfide | sing | 1:CYS77:SG | 1:CYS87:SG |
7 | disulfide | sing | 1:CYS81:SG | 1:CYS92:SG |
8 | disulfide | sing | 1:CYS94:SG | 1:CYS103:SG |
9 | disulfide | sing | 1:CYS108:SG | 1:CYS118:SG |
10 | disulfide | sing | 1:CYS112:SG | 1:CYS124:SG |
11 | disulfide | sing | 1:CYS126:SG | 1:CYS135:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.3 % (1345 of 1396) | 96.0 % (700 of 729) | 96.8 % (509 of 526) | 96.5 % (136 of 141) |
Backbone | 97.5 % (776 of 796) | 97.2 % (277 of 285) | 98.2 % (378 of 385) | 96.0 % (121 of 126) |
Sidechain | 94.2 % (672 of 713) | 94.1 % (418 of 444) | 94.1 % (239 of 254) | 100.0 % (15 of 15) |
Aromatic | 77.4 % (65 of 84) | 78.6 % (33 of 42) | 75.6 % (31 of 41) | 100.0 % (1 of 1) |
Methyl | 94.9 % (74 of 78) | 94.9 % (37 of 39) | 94.9 % (37 of 39) |
1. FUN-EGF3
SARGGGGHDA LKGPNVCGSR YNAYCCPGWK TLPGGNQCIV PICRHSCGDG FCSRPNMCTC PSGQIAPSCG SRSIQHCNIR CMNGGSCSDD HCLCQKGYIG THCGQPVCES GCLNGGRCVA PNRCACTYGF TGPQCESolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FUN-EGF3 | [U-99% 15N] | 1.5 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | FUN-EGF3 | [U-99% 15N] | 0.5 mM |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FUN-EGF3 | [U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FUN-EGF3 | [U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FUN-EGF3 | [U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | FUN-EGF3 | [U-99% 15N] | 0.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | FUN-EGF3 | [U-99% 15N] | 0.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | FUN-EGF3 | [U-99% 15N] | 0.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Bruker Avance - 500 MHz with TCI CryoProbe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Bruker Avance - 500 MHz with TCI CryoProbe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 600 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FUN-EGF3 | [U-99% 13C; U-99% 15N] | 1.5 mM |
Home-built home-built using GE Omega software - 750 MHz home-built spectrometer with triple-axis gradient probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.40
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FUN-EGF3 | [U-99% 15N] | 1.5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18843_2m74.nef |
Input source #2: Coordindates | 2m74.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:59:CYS:SG | A:68:CYS:SG | oxidized, CA 59.526, CB 41.436 ppm | oxidized, CA 53.737, CB 39.704 ppm | 2.018 |
A:67:CYS:SG | A:80:CYS:SG | oxidized, CA 53.025, CB 35.626 ppm | oxidized, CA 55.097, CB 38.503 ppm | 2.019 |
A:85:CYS:SG | A:94:CYS:SG | oxidized, CA 59.167, CB 39.104 ppm | oxidized, CA 57.114, CB 40.224 ppm | 2.017 |
A:89:CYS:SG | A:100:CYS:SG | oxidized, CA 53.508, CB 36.656 ppm | oxidized, CA 52.76, CB 41.729 ppm | 2.021 |
A:102:CYS:SG | A:111:CYS:SG | oxidized, CA 52.402, CB 35.886 ppm | oxidized, CA 53.079, CB 39.588 ppm | 2.014 |
A:119:CYS:SG | A:129:CYS:SG | oxidized, CA 56.452, CB 41.693 ppm | oxidized, CA 56.255, CB 41.952 ppm | 2.016 |
A:123:CYS:SG | A:134:CYS:SG | oxidized, CA 53.18, CB 39.566 ppm | oxidized, CA 55.033, CB 41.933 ppm | 2.022 |
A:136:CYS:SG | A:145:CYS:SG | oxidized, CA 53.161, CB 37.407 ppm | oxidized, CA 54.921, CB 36.362 ppm | 2.019 |
A:150:CYS:SG | A:160:CYS:SG | oxidized, CA 58.959, CB 37.184 ppm | oxidized, CA 56.616, CB 39.133 ppm | 2.018 |
A:154:CYS:SG | A:166:CYS:SG | oxidized, CA 53.15, CB 38.943 ppm | oxidized, CA 54.141, CB 43.034 ppm | 2.021 |
A:168:CYS:SG | A:177:CYS:SG | oxidized, CA 53.461, CB 39.146 ppm | unknown, CA 54.07 ppm | 2.028 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
------50--------60--------70--------80--------90-------100-------110-------120-------130-------140-- SARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -----150-------160-------170-------- THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE |||||||||||||||||||||||||||||||||||| THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE -------110-------120-------130------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 136 | 0 | 0 | 100.0 |
Content subtype: combined_18843_2m74.nef
Assigned chemical shifts
------50--------60--------70--------80--------90-------100-------110-------120-------130-------140-- SARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG -----150-------160-------170-------- THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE |||||||||||||||||||||||||||||||||||| THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 729 | 705 | 96.7 |
13C chemical shifts | 526 | 512 | 97.3 |
15N chemical shifts | 149 | 136 | 91.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 285 | 280 | 98.2 |
13C chemical shifts | 272 | 270 | 99.3 |
15N chemical shifts | 126 | 121 | 96.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 444 | 425 | 95.7 |
13C chemical shifts | 254 | 242 | 95.3 |
15N chemical shifts | 23 | 15 | 65.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 41 | 100.0 |
13C chemical shifts | 41 | 41 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 35 | 83.3 |
13C chemical shifts | 41 | 31 | 75.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
------50--------60--------70--------80--------90-------100-------110-------120-------130-------140-- SARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG ||||||| |||||||||||||||||||||||||| |||||||||||||||||||||||| |||| ||||||| ||||||||| ..........LKGPNVC.SRYNAYCCPGWKTLPGGNQCIVPICR.SCGDGFCSRPNMCTCPSGQIAPSC.......CNIR.MNGGSCS...CLCQKGYIG -----150-------160-------170-------- THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE ||||||| || |||||||||||||||||| ||| | THCGQPV.ES..LNGGRCVAPNRCACTYGF.GPQ.E
------50--------60--------70--------80--------90-------100-------110-------120-------130-------140-- SARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||| ..........LKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSC.......CNIRCMNGGSCSDDHCLCQKGYIG -----150-------160-------170-------- THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE |||||||||||||||||||||||||||||||||||| THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE
Dihedral angle restraints
------50--------60--------70--------80--------90-------100-------110-------120-------130-------140-- SARGGGGHDALKGPNVCGSRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCSRPNMCTCPSGQIAPSCGSRSIQHCNIRCMNGGSCSDDHCLCQKGYIG |||| ||| ||||||||||||||||||||||||||||||||||| ||||||||||||||| |||||||||||| ||| |||||| .........ALKG.NVC.SRYNAYCCPGWKTLPGGNQCIVPICRHSCGDGFCS.PNMCTCPSGQIAPSC........NIRCMNGGSCSD.HCL.QKGYIG ------50--------60--------70--------80--------90-------100-------110-------120-------130-------140-- -----150-------160-------170-------- THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQCE ||||||||||||||||||||||||||||||||||| THCGQPVCESGCLNGGRCVAPNRCACTYGFTGPQC -----150-------160-------170-------
RDC restraints