data_5279 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Quick Solution Structure Determination of the Fully Oxidized Double Mutant K9-10A Cytochrome c7 from Desulfuromonas acetoxidans and Mechanistic Implications ; _BMRB_accession_number 5279 _BMRB_flat_file_name bmr5279.str _Entry_type original _Submission_date 2002-02-06 _Accession_date 2002-02-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Assfalg M. . . 2 Bertini I. . . 3 Turano P. . . 4 Bruschi M. . . 5 Durand M. C. . 6 Giudici-Orticoni M. T. . 7 Dolla A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 398 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-01 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4743 'reduced cytochrome c7.' 4744 'oxidized cytochrome c7.' stop_ _Original_release_date 2002-04-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Quick Solution Structure Determination of the Fully Oxidized Double Mutant K9-10A Cytochrome c7 from Desulfuromonas acetoxidans and Mechanistic Implications ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Assfalg M. . . 2 Bertini I. . . 3 Turano P. . . 4 Bruschi M. . . 5 Durand M. C. . 6 Giudici-Orticoni M. T. . 7 Dolla A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 22 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 122 _Year 2002 _Details . loop_ _Keyword 'automatic assignment' 'cytochrome c7' 'electron transfer' 'multiheme cytochromes' 'NMR solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_c7 _Saveframe_category molecular_system _Mol_system_name 'cytochrome c7' _Abbreviation_common 'cytochrome c7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome c7' $cyt_c7 'heme c, 1' $HEC 'heme c, 2' $HEC 'heme c, 3' $HEC stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cyt_c7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c7' _Abbreviation_common 'cyt c7' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; ADVVTYENAAGNVTFDHKAH AEKLGCDACHEGTPAKIAID KKSAHKDACKTCHKSNNGPT KCGGCHIK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 VAL 4 VAL 5 THR 6 TYR 7 GLU 8 ASN 9 ALA 10 ALA 11 GLY 12 ASN 13 VAL 14 THR 15 PHE 16 ASP 17 HIS 18 LYS 19 ALA 20 HIS 21 ALA 22 GLU 23 LYS 24 LEU 25 GLY 26 CYS 27 ASP 28 ALA 29 CYS 30 HIS 31 GLU 32 GLY 33 THR 34 PRO 35 ALA 36 LYS 37 ILE 38 ALA 39 ILE 40 ASP 41 LYS 42 LYS 43 SER 44 ALA 45 HIS 46 LYS 47 ASP 48 ALA 49 CYS 50 LYS 51 THR 52 CYS 53 HIS 54 LYS 55 SER 56 ASN 57 ASN 58 GLY 59 PRO 60 THR 61 LYS 62 CYS 63 GLY 64 GLY 65 CYS 66 HIS 67 ILE 68 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1KWJ 'Solution Structure Determination Of The Fully Oxidized Double Mutant K9-10a Cytochrome C7 From Desulfuromonas Acetoxidans, Minimized Average Structure' 98.53 68 100.00 100.00 2.82e-30 PDB 1L3O 'Solution Structure Determination Of The Fully Oxidized Double Mutant K9-10a Cytochrome C7 From Desulfuromonas Acetoxidans, Ensemble Of 35 Structures' 100.00 68 100.00 100.00 1.03e-30 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 10:58:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cyt_c7 . 891 Bacteria . Desulfuromonas acetoxidans stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $cyt_c7 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cyt_c7 2 mM . $HEC 6 mM . 'sodium phosphate buffer' 100 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_PSEUDYANA _Saveframe_category software _Name PSEUDYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guentert, P., Wuethrich, K.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details 'Kolman, Case' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 1 K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'cytochrome c7' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ALA HA H 5.411 . . 2 . 2 ASP HA H 7.929 . . 3 . 2 ASP HB2 H 4.601 . . 4 . 2 ASP HB3 H 4.145 . . 5 . 2 ASP H H 10.438 . . 6 . 3 VAL HA H 6.605 . . 7 . 3 VAL HB H 0.911 . . 8 . 3 VAL H H 9.425 . . 9 . 3 VAL HG1 H 1.645 . . 10 . 3 VAL HG2 H 2.01 . . 11 . 4 VAL HA H 4.824 . . 12 . 4 VAL HB H 0.7 . . 13 . 4 VAL H H 10.42 . . 14 . 4 VAL HG1 H 0.543 . . 15 . 4 VAL HG2 H 2.102 . . 16 . 5 THR HA H 5.419 . . 17 . 5 THR HB H 4.345 . . 18 . 5 THR H H 9.029 . . 19 . 6 TYR HD1 H 6.546 . . 20 . 6 TYR HH H 5.741 . . 21 . 6 TYR HA H 4.732 . . 22 . 6 TYR HB2 H 3.296 . . 23 . 6 TYR HB3 H 3.177 . . 24 . 6 TYR H H 10.021 . . 25 . 7 GLU HA H 5.226 . . 26 . 7 GLU HB2 H 2.273 . . 27 . 7 GLU HB3 H 2.346 . . 28 . 7 GLU HG2 H 2.667 . . 29 . 7 GLU HG3 H 2.503 . . 30 . 7 GLU H H 9.201 . . 31 . 8 ASN HA H 5.057 . . 32 . 8 ASN HB2 H 2.946 . . 33 . 8 ASN HB3 H 2.238 . . 34 . 8 ASN HD21 H 8.334 . . 35 . 8 ASN HD22 H 11.257 . . 36 . 8 ASN H H 9.074 . . 37 . 9 ALA HA H 4.42 . . 38 . 9 ALA HB H 1.283 . . 39 . 9 ALA H H 9.232 . . 40 . 10 ALA HA H 4.761 . . 41 . 10 ALA H H 8.759 . . 42 . 10 ALA HB H 0.988 . . 43 . 11 GLY HA2 H 5.696 . . 44 . 11 GLY HA3 H 7.578 . . 45 . 11 GLY H H 9.374 . . 46 . 12 ASN HA H 6.884 . . 47 . 12 ASN HB2 H 4.251 . . 48 . 12 ASN HB3 H 3.525 . . 49 . 12 ASN HD21 H 8.37 . . 50 . 12 ASN HD22 H 7.79 . . 51 . 12 ASN H H 10.865 . . 52 . 13 VAL HA H 6.734 . . 53 . 13 VAL HB H 5.907 . . 54 . 13 VAL H H 9.821 . . 55 . 13 VAL HG1 H 3.357 . . 56 . 13 VAL HG2 H 1.004 . . 57 . 14 THR HA H 5.183 . . 58 . 14 THR HB H 4.281 . . 59 . 14 THR H H 10.419 . . 60 . 14 THR HG2 H 1.551 . . 61 . 15 PHE HD1 H 5.742 . . 62 . 15 PHE HZ H 6.545 . . 63 . 15 PHE HA H 5.45 . . 64 . 15 PHE HB2 H 3.858 . . 65 . 15 PHE HB3 H 3.091 . . 66 . 15 PHE H H 10.286 . . 67 . 16 ASP HA H 6.884 . . 68 . 16 ASP HB2 H 5.179 . . 69 . 16 ASP HB3 H 3.391 . . 70 . 16 ASP H H 11.71 . . 71 . 17 HIS HA H 8.707 . . 72 . 17 HIS HB2 H 12.64 . . 73 . 17 HIS HB3 H 12.88 . . 74 . 17 HIS H H 11.596 . . 75 . 18 LYS HA H 6.637 . . 76 . 18 LYS HB2 H 4.139 . . 77 . 18 LYS HB3 H 4.024 . . 78 . 18 LYS HG2 H 2.415 . . 79 . 18 LYS HG3 H 2.552 . . 80 . 18 LYS H H 12.62 . . 81 . 18 LYS HD2 H 2.677 . . 82 . 18 LYS HE2 H 3.647 . . 83 . 19 ALA HA H 5.464 . . 84 . 19 ALA H H 10.972 . . 85 . 19 ALA HB H 2.822 . . 86 . 20 HIS HA H 7.949 . . 87 . 20 HIS HB2 H 11.549 . . 88 . 20 HIS HB3 H 7.22 . . 89 . 20 HIS H H 12.167 . . 90 . 21 ALA HA H 2.82 . . 91 . 21 ALA H H 10.742 . . 92 . 21 ALA HB H 0.221 . . 93 . 22 GLU HA H 4.009 . . 94 . 22 GLU HB2 H 2.736 . . 95 . 22 GLU HB3 H 2.434 . . 96 . 22 GLU HG2 H 2.952 . . 97 . 22 GLU HG3 H 2.558 . . 98 . 22 GLU H H 9.18 . . 99 . 23 LYS HA H 4.511 . . 100 . 23 LYS HB2 H 2.744 . . 101 . 23 LYS HB3 H 2.593 . . 102 . 23 LYS HD2 H 3.154 . . 103 . 23 LYS HD3 H 2.22 . . 104 . 23 LYS HG2 H 1.913 . . 105 . 23 LYS HG3 H 2.144 . . 106 . 23 LYS H H 8.193 . . 107 . 24 LEU HA H 4.386 . . 108 . 24 LEU HB2 H 1.444 . . 109 . 24 LEU HB3 H 0.95 . . 110 . 24 LEU HG H 2.233 . . 111 . 24 LEU H H 8.359 . . 112 . 24 LEU HD1 H 0.759 . . 113 . 24 LEU HD2 H 0.411 . . 114 . 25 GLY HA2 H 3.33 . . 115 . 25 GLY HA3 H 4.001 . . 116 . 25 GLY H H 7.62 . . 117 . 26 CYS HA H 1.833 . . 118 . 26 CYS HB2 H 2.452 . . 119 . 26 CYS HB3 H 1.786 . . 120 . 26 CYS H H 7.374 . . 121 . 27 ASP HA H 5.887 . . 122 . 27 ASP H H 8.483 . . 123 . 27 ASP HB2 H 3.065 . . 124 . 28 ALA HA H 3.9 . . 125 . 28 ALA H H 7.324 . . 126 . 28 ALA HB H 0.736 . . 127 . 29 CYS HA H 4.643 . . 128 . 29 CYS HB2 H 3.28 . . 129 . 29 CYS HB3 H 1.087 . . 130 . 29 CYS H H 7.482 . . 131 . 30 HIS HA H 9.728 . . 132 . 30 HIS HB2 H 9.878 . . 133 . 30 HIS HB3 H 14.334 . . 134 . 30 HIS H H 11.722 . . 135 . 31 GLU HA H 5.615 . . 136 . 31 GLU HB2 H 2.963 . . 137 . 31 GLU HB3 H 2.898 . . 138 . 31 GLU H H 10.937 . . 139 . 32 GLY HA2 H 4.506 . . 140 . 32 GLY HA3 H 4.776 . . 141 . 32 GLY H H 9.758 . . 142 . 33 THR HA H 4.772 . . 143 . 33 THR HB H 4.464 . . 144 . 33 THR H H 9.227 . . 145 . 33 THR HG2 H 1.408 . . 146 . 34 PRO HA H 8.511 . . 147 . 34 PRO HB2 H 4.837 . . 148 . 34 PRO HB3 H 4.798 . . 149 . 34 PRO HD2 H 0.255 . . 150 . 34 PRO HD3 H 0.864 . . 151 . 34 PRO HG2 H 3.473 . . 152 . 34 PRO HG3 H 3.46 . . 153 . 35 ALA HA H 4.277 . . 154 . 35 ALA H H 11.585 . . 155 . 35 ALA HB H 1.87 . . 156 . 36 LYS HA H 0.318 . . 157 . 36 LYS HB2 H -0.173 . . 158 . 36 LYS HB3 H 0.668 . . 159 . 36 LYS HD2 H 0.881 . . 160 . 36 LYS HD3 H 0.567 . . 161 . 36 LYS HE2 H 2.363 . . 162 . 36 LYS HE3 H 2.294 . . 163 . 36 LYS HG2 H 0.778 . . 164 . 36 LYS HG3 H 0.862 . . 165 . 36 LYS H H 7.59 . . 166 . 37 ILE HA H 3.137 . . 167 . 37 ILE HB H -2.442 . . 168 . 37 ILE HG12 H 0.99 . . 169 . 37 ILE HG13 H 0.9 . . 170 . 37 ILE H H 1.947 . . 171 . 37 ILE HD1 H -0.206 . . 172 . 37 ILE HG2 H -0.758 . . 173 . 38 ALA HA H 3.1 . . 174 . 38 ALA H H 7.71 . . 175 . 38 ALA HB H 0.713 . . 176 . 39 ILE HA H 2.774 . . 177 . 39 ILE HB H 0.439 . . 178 . 39 ILE HG12 H -0.495 . . 179 . 39 ILE HG13 H -0.739 . . 180 . 39 ILE H H 7.015 . . 181 . 39 ILE HD1 H -1.934 . . 182 . 39 ILE HG2 H -1.629 . . 183 . 40 ASP HA H 3.355 . . 184 . 40 ASP HB2 H 2.343 . . 185 . 40 ASP HB3 H 2.151 . . 186 . 40 ASP H H 6.706 . . 187 . 41 LYS HA H 1.443 . . 188 . 41 LYS H H 7.394 . . 189 . 41 LYS HB2 H 1.203 . . 190 . 41 LYS HG2 H -0.314 . . 191 . 42 LYS HA H 6.191 . . 192 . 42 LYS HD2 H 3.438 . . 193 . 42 LYS H H 8.012 . . 194 . 42 LYS HB2 H 2.495 . . 195 . 42 LYS HG2 H 2.239 . . 196 . 43 SER HA H 4.649 . . 197 . 43 SER HB2 H 3.694 . . 198 . 43 SER HB3 H 3.371 . . 199 . 43 SER H H 8.643 . . 200 . 44 ALA HA H 2.345 . . 201 . 44 ALA H H 8.837 . . 202 . 44 ALA HB H -2.291 . . 203 . 45 HIS HA H 8.49 . . 204 . 45 HIS HB2 H 16.223 . . 205 . 45 HIS HB3 H 18.601 . . 206 . 45 HIS H H 11.522 . . 207 . 46 LYS HA H 5.279 . . 208 . 46 LYS HB2 H 2.949 . . 209 . 46 LYS HB3 H 2.764 . . 210 . 46 LYS HD2 H 3.811 . . 211 . 46 LYS HG2 H 2.502 . . 212 . 46 LYS HG3 H 2.37 . . 213 . 46 LYS H H 8.884 . . 214 . 47 ASP HA H 3.885 . . 215 . 47 ASP HB2 H 2.414 . . 216 . 47 ASP HB3 H 2.367 . . 217 . 47 ASP H H 8.407 . . 218 . 48 ALA HA H 2.282 . . 219 . 48 ALA H H 7.783 . . 220 . 48 ALA HB H -0.596 . . 221 . 49 CYS HB2 H 3.133 . . 222 . 49 CYS HB3 H 3.871 . . 223 . 49 CYS H H 7.716 . . 224 . 50 LYS HA H 5.273 . . 225 . 50 LYS HB2 H 2.082 . . 226 . 50 LYS HB3 H 2.702 . . 227 . 50 LYS HD2 H 1.944 . . 228 . 50 LYS HE2 H 3 . . 229 . 50 LYS HE3 H 5.118 . . 230 . 50 LYS HG2 H 2.334 . . 231 . 50 LYS HG3 H 1.506 . . 232 . 50 LYS H H 7.2 . . 233 . 50 LYS HD3 H 1.939 . . 234 . 51 THR HA H 4.043 . . 235 . 51 THR HB H 0.81 . . 236 . 51 THR H H 8.751 . . 237 . 51 THR HG2 H 1.183 . . 238 . 52 CYS HA H 3.82 . . 239 . 52 CYS HB2 H 1.214 . . 240 . 52 CYS HB3 H -0.489 . . 241 . 52 CYS H H 7.306 . . 242 . 53 HIS HB2 H 18.129 . . 243 . 53 HIS HB3 H 15.547 . . 244 . 53 HIS H H 8.896 . . 245 . 54 LYS HA H 4.926 . . 246 . 54 LYS HB2 H 2.445 . . 247 . 54 LYS HB3 H 2.372 . . 248 . 54 LYS HD2 H 2.191 . . 249 . 54 LYS HD3 H 2.009 . . 250 . 54 LYS HG2 H 2.106 . . 251 . 54 LYS HG3 H 2.077 . . 252 . 54 LYS H H 8.813 . . 253 . 55 SER HA H 4.857 . . 254 . 55 SER HB2 H 3.831 . . 255 . 55 SER HB3 H 4.064 . . 256 . 55 SER H H 8.101 . . 257 . 56 ASN HA H 5.028 . . 258 . 56 ASN HD21 H 7.482 . . 259 . 56 ASN HD22 H 6.192 . . 260 . 56 ASN H H 8.077 . . 261 . 56 ASN HB2 H 2.927 . . 262 . 57 ASN HA H 4.739 . . 263 . 57 ASN HB2 H 2.515 . . 264 . 57 ASN HB3 H 2.312 . . 265 . 57 ASN HD21 H 7.242 . . 266 . 57 ASN HD22 H 6.662 . . 267 . 57 ASN H H 8.557 . . 268 . 58 GLY HA2 H 5.054 . . 269 . 58 GLY H H 9.349 . . 270 . 59 PRO HA H 4.559 . . 271 . 59 PRO HB2 H 1.371 . . 272 . 59 PRO HB3 H 1.227 . . 273 . 59 PRO HD2 H -0.705 . . 274 . 60 THR HA H 4.66 . . 275 . 60 THR HB H 0.087 . . 276 . 60 THR H H 9.115 . . 277 . 61 LYS HA H 3.963 . . 278 . 61 LYS HB2 H 1.537 . . 279 . 61 LYS HB3 H 1.363 . . 280 . 61 LYS H H 7.72 . . 281 . 61 LYS HD2 H 2.862 . . 282 . 61 LYS HG2 H 1.245 . . 283 . 62 CYS HA H 1.66 . . 284 . 62 CYS HB2 H 0.513 . . 285 . 62 CYS HB3 H -0.309 . . 286 . 62 CYS H H 7.083 . . 287 . 63 GLY HA2 H 5.613 . . 288 . 63 GLY HA3 H 3.966 . . 289 . 63 GLY H H 8.663 . . 290 . 64 GLY HA2 H 3.78 . . 291 . 64 GLY HA3 H 3.087 . . 292 . 64 GLY H H 7.473 . . 293 . 65 CYS HA H 5.104 . . 294 . 65 CYS HB2 H 1.234 . . 295 . 65 CYS HB3 H 2.557 . . 296 . 65 CYS H H 6.589 . . 297 . 66 HIS HA H 10.33 . . 298 . 66 HIS HB2 H 9.705 . . 299 . 66 HIS HB3 H 12.385 . . 300 . 67 ILE HA H 5.559 . . 301 . 67 ILE HB H 0.17 . . 302 . 67 ILE HG12 H 2.309 . . 303 . 67 ILE HG13 H 2.435 . . 304 . 67 ILE H H 10.811 . . 305 . 67 ILE HD1 H 1.27 . . 306 . 67 ILE HG2 H 1.616 . . 307 . 68 LYS HA H 5.157 . . 308 . 68 LYS HB2 H 2.575 . . 309 . 68 LYS HB3 H 2.515 . . 310 . 68 LYS HG2 H 2.321 . . 311 . 68 LYS H H 9.136 . . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme c, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 HEC HHC H 0.108 . . 2 . 1 HEC HAD1 H 1.124 . . 3 . 1 HEC HAD2 H 1.828 . . 4 . 1 HEC HAA1 H 12.613 . . 5 . 1 HEC HAA2 H 6.903 . . 6 . 1 HEC HBD1 H 0.062 . . 7 . 1 HEC HBD2 H 0.102 . . 8 . 1 HEC HBA1 H 1.035 . . 9 . 1 HEC HBA2 H 0.313 . . 10 . 1 HEC HHA H 1.162 . . 11 . 1 HEC HHD H 4.703 . . 12 . 1 HEC HAB H -1.782 . . 13 . 1 HEC HAC H -2.317 . . 14 . 1 HEC HMB1 H 8.629 . . 15 . 1 HEC HMB2 H 8.629 . . 16 . 1 HEC HMB3 H 8.629 . . 17 . 1 HEC HMC1 H 18.309 . . 18 . 1 HEC HMC2 H 18.309 . . 19 . 1 HEC HMC3 H 18.309 . . 20 . 1 HEC HMD1 H 9.079 . . 21 . 1 HEC HMD2 H 9.079 . . 22 . 1 HEC HMD3 H 9.079 . . 23 . 1 HEC HMA1 H 24.913 . . 24 . 1 HEC HMA2 H 24.913 . . 25 . 1 HEC HMA3 H 24.913 . . 26 . 1 HEC HBB1 H -0.707 . . 27 . 1 HEC HBB2 H -0.707 . . 28 . 1 HEC HBB3 H -0.707 . . 29 . 1 HEC HBC1 H -1.855 . . 30 . 1 HEC HBC2 H -1.855 . . 31 . 1 HEC HBC3 H -1.855 . . stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme c, 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 HEC HHC H -1.402 . . 2 . 1 HEC HAD1 H 17.774 . . 3 . 1 HEC HAA1 H 4.686 . . 4 . 1 HEC HAA2 H 3.105 . . 5 . 1 HEC HHD H 10.259 . . 6 . 1 HEC HBD2 H -1.075 . . 7 . 1 HEC HBA1 H -1.195 . . 8 . 1 HEC HBA2 H -1.318 . . 9 . 1 HEC HAB H -1.721 . . 10 . 1 HEC HAC H -0.778 . . 11 . 1 HEC HMB1 H 14.63 . . 12 . 1 HEC HMB2 H 14.63 . . 13 . 1 HEC HMB3 H 14.63 . . 14 . 1 HEC HMC1 H 14.375 . . 15 . 1 HEC HMC2 H 14.375 . . 16 . 1 HEC HMC3 H 14.375 . . 17 . 1 HEC HMD1 H 18.124 . . 18 . 1 HEC HMD2 H 18.124 . . 19 . 1 HEC HMD3 H 18.124 . . 20 . 1 HEC HMA1 H -0.841 . . 21 . 1 HEC HMA2 H -0.841 . . 22 . 1 HEC HMA3 H -0.841 . . 23 . 1 HEC HBB1 H -1.37 . . 24 . 1 HEC HBB2 H -1.37 . . 25 . 1 HEC HBB3 H -1.37 . . 26 . 1 HEC HBC1 H -0.789 . . 27 . 1 HEC HBC2 H -0.789 . . 28 . 1 HEC HBC3 H -0.789 . . stop_ save_ save_chemical_shift_set_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'heme c, 3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 HEC HHC H 2.048 . . 2 . 1 HEC HAD1 H 4.453 . . 3 . 1 HEC HAD2 H 6.075 . . 4 . 1 HEC HAA1 H 1.506 . . 5 . 1 HEC HAA2 H 3.276 . . 6 . 1 HEC HBD1 H 0.141 . . 7 . 1 HEC HBD2 H 1.156 . . 8 . 1 HEC HBA1 H 0.722 . . 9 . 1 HEC HBA2 H 1.144 . . 10 . 1 HEC HHA H 1.158 . . 11 . 1 HEC HHD H 1.793 . . 12 . 1 HEC HAB H 0.715 . . 13 . 1 HEC HAC H 0.556 . . 14 . 1 HEC HMB1 H 15.306 . . 15 . 1 HEC HMB2 H 15.306 . . 16 . 1 HEC HMB3 H 15.306 . . 17 . 1 HEC HMC1 H 9.269 . . 18 . 1 HEC HMC2 H 9.269 . . 19 . 1 HEC HMC3 H 9.269 . . 20 . 1 HEC HMD1 H 19.556 . . 21 . 1 HEC HMD2 H 19.556 . . 22 . 1 HEC HMD3 H 19.556 . . 23 . 1 HEC HMA1 H 12.711 . . 24 . 1 HEC HMA2 H 12.711 . . 25 . 1 HEC HMA3 H 12.711 . . 26 . 1 HEC HBB1 H 2.034 . . 27 . 1 HEC HBB2 H 2.034 . . 28 . 1 HEC HBB3 H 2.034 . . stop_ save_