Chemical Shifts Assignments of Human Adult Hemoglobin in the Carbonmonoxy Form
VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R
VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 75.7 % (2466 of 3256) | 77.7 % (1289 of 1659) | 69.3 % (906 of 1307) | 93.4 % (271 of 290) |
Backbone | 80.3 % (1360 of 1694) | 94.5 % (548 of 580) | 65.4 % (550 of 841) | 96.0 % (262 of 273) |
Sidechain | 72.7 % (1330 of 1829) | 68.4 % (738 of 1079) | 79.7 % (584 of 733) | 47.1 % (8 of 17) |
Aromatic | 51.9 % (161 of 310) | 52.9 % (82 of 155) | 50.0 % (76 of 152) | 100.0 % (3 of 3) |
Methyl | 96.2 % (358 of 372) | 96.2 % (179 of 186) | 96.2 % (179 of 186) |
1. alpha chain
VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R2. beta chain
VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYHTemperature 308 (±0.1) K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HbCO A | [U-13C; U-15N] | 1.2 mM | |
2 | HbCO A | [U-13C; U-15N] | 1.0 mM |
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 US2 spectrometer
State isotropic, Temperature 308 (±0.1) K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HbCO A | [U-13C; U-15N] | 1.2 mM | |
2 | HbCO A | [U-13C; U-15N] | 1.0 mM |
Bruker avance - 800 MHz US2 spectrometer
State isotropic, Temperature 308 (±0.1) K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HbCO A | [U-13C; U-15N] | 1.2 mM | |
2 | HbCO A | [U-13C; U-15N] | 1.0 mM |
Bruker avance - 800 MHz US2 spectrometer
State isotropic, Temperature 308 (±0.1) K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HbCO A | [U-13C; U-15N] | 1.2 mM | |
2 | HbCO A | [U-13C; U-15N] | 1.0 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_7125_2m6z.nef |
Input source #2: Coordindates | 2m6z.cif |
Diamagnetism of the molecular assembly | False (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 (Ã…) |
---|---|---|---|---|
4:92:HIS:NE2 | 5:4:HEC:FE | unknown | unknown | n/a |
3:92:HIS:NE2 | 5:2:HEC:FE | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
E | 1 | HEC | HEME C | None |
E | 2 | HEC | HEME C | None |
E | 3 | HEC | HEME C | None |
E | 4 | HEC | HEME C | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL -------110-------120-------130-------140- LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR ||||||||||||||||||||||||||||||||||||||||| LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP -------110-------120-------130-------140------ ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH |||||||||||||||||||||||||||||||||||||||||||||| ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL -------110-------120-------130-------140- LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR ||||||||||||||||||||||||||||||||||||||||| LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP -------110-------120-------130-------140------ ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH |||||||||||||||||||||||||||||||||||||||||||||| ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 141 | 0 | 0 | 100.0 |
B | B | 146 | 0 | 0 | 100.0 |
C | C | 141 | 0 | 0 | 100.0 |
D | D | 146 | 0 | 0 | 100.0 |
Content subtype: combined_7125_2m6z.nef
Assigned chemical shifts
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||| VLS.ADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVD.VNFKL -------110-------120-------130-------140- LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR |||||||||||||||||||||||||||||||||||||| | LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTS..R
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP -------110-------120-------130-------140------ ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH |||||||||||||||||||||||||||||||||||||||||||||| ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||| VLS.ADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVD.VNFKL -------110-------120-------130-------140- LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR |||||||||||||||||||||||||||||||||||||| | LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTS..R
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP -------110-------120-------130-------140------ ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH |||||||||||||||||||||||||||||||||||||||||||||| ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL |||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||| ||||||||||| |||||||| ...PADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYF.......GSAQVKGHGKKVADALTNAVAH......ALSALSDLHAH...VDPVNFKL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140- LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR ||||||||||||| |||||||||||||||||||||| LSHCLLVTLAAHL...FTPAVHASLDKFLASVSTVLTS -------110-------120-------130--------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP |||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| |||||||||||| ||| ....PEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFF......STPDAVMGNPKVKAHGKKVLGAFSDGLAH......TFATLSELHCDK..VDP --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140------ ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH |||||||||||||||||| |||||||||||||||||||||||| ENFRLLGNVLVCVLAHHF...FTPPVQAAYQKVVAGVANALAHKY -------110-------120-------130-------140-----
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL |||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||| ||||||||||| |||||||| ...PADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYF.......GSAQVKGHGKKVADALTNAVAH......ALSALSDLHAH...VDPVNFKL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140- LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR ||||||||||||| |||||||||||||||||||||| LSHCLLVTLAAHL...FTPAVHASLDKFLASVSTVLTS -------110-------120-------130--------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP |||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| |||||||||||| ||| ....PEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFF......STPDAVMGNPKVKAHGKKVLGAFSDGLAH......TFATLSELHCDK..VDP --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140------ ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH |||||||||||||||||| |||||||||||||||||||||||| ENFRLLGNVLVCVLAHHF...FTPPVQAAYQKVVAGVANALAHKY -------110-------120-------130-------140-----
RDC restraints