data_25874 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A key amino acid in the control of different functional behavior within the triheme cytochrome family from Geobacter sulfurreducens ; _BMRB_accession_number 25874 _BMRB_flat_file_name bmr25874.str _Entry_type original _Submission_date 2015-11-02 _Accession_date 2015-11-02 _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 Dantas Joana M. . 2 Simoes Telma . . 3 Bruix Marta . . 4 Salgueiro Carlos A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 475 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-19 update BMRB 'update entry citation' 2016-09-15 original author 'original release' stop_ _Original_release_date 2016-09-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unveil the Structural Basis that Regulates the Energy Transduction Properties within a Family of Triheme Cytochromes from Geobacter sulfurreducens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27603556 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas Joana M. . 2 Simoes Telma . . 3 Morgado Leonor M. . 4 Caciones Clara M. . 5 Fernandes Ana P. . 6 Silva Marta A. . 7 Bruix Marta . . 8 Pokkuluri 'P. Raj' . . 9 Salgueiro Carlos A. . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 120 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10221 _Page_last 10233 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'L6F polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'PROTOPORPHYRIN IX CONTAINING FE_1' $entity_HEM 'PROTOPORPHYRIN IX CONTAINING FE_2' $entity_HEM 'PROTOPORPHYRIN IX CONTAINING FE_3' $entity_HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7782.213 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ADDIVFKAKNGDVKFPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASP 4 ILE 5 VAL 6 PHE 7 LYS 8 ALA 9 LYS 10 ASN 11 GLY 12 ASP 13 VAL 14 LYS 15 PHE 16 PRO 17 HIS 18 LYS 19 ALA 20 HIS 21 GLN 22 LYS 23 ALA 24 VAL 25 PRO 26 ASP 27 CYS 28 LYS 29 LYS 30 CYS 31 HIS 32 GLU 33 LYS 34 GLY 35 PRO 36 GLY 37 LYS 38 ILE 39 GLU 40 GLY 41 PHE 42 GLY 43 LYS 44 GLU 45 MET 46 ALA 47 HIS 48 GLY 49 LYS 50 GLY 51 CYS 52 LYS 53 GLY 54 CYS 55 HIS 56 GLU 57 GLU 58 MET 59 LYS 60 LYS 61 GLY 62 PRO 63 THR 64 LYS 65 CYS 66 GLY 67 GLU 68 CYS 69 HIS 70 LYS 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 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 . ? 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 . ? 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 . ? 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 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 $entity_1 'Geobacter sulfurreducens' 35554 Bacteria . Geobacter sulfurreducens 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 $entity_1 'recombinant technology' . Escherichia coli . pCK32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_L6F_unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' $entity_HEM 3 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' stop_ save_ save_L6F_15Nlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM '[U-100% 15N]' $entity_HEM 3 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PARADYANA _Saveframe_category software _Name PARADYANA _Version . loop_ _Vendor _Address _Electronic_address 'Turner, D. L. Brennan, L. Chamberlin, S. G. Louro, R. O. Xavier, A. V.' . . stop_ loop_ _Task 'chemical shift calculation' refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task superimposition 'visual inspection' stop_ _Details . save_ save_CING _Saveframe_category software _Name CING _Version . loop_ _Vendor _Address _Electronic_address 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' . . stop_ loop_ _Task validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $L6F_15Nlabelled save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $L6F_unlabelled save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $L6F_unlabelled save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $L6F_unlabelled save_ ####################### # Sample conditions # ####################### save_sample_conditions_L6F_unlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_L6F_15Nlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 45 . mM pH 7.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water H 1 protons ppm 4.81 internal direct . . . 1 water N 15 protons ppm 4.81 internal indirect . . . 0.101329118 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_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $L6F_15Nlabelled $L6F_unlabelled stop_ _Sample_conditions_label $sample_conditions_L6F_15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 1 ALA HA H 3.675 0.002 1 2 1 1 ALA HB H 1.171 0.000 1 3 2 2 ASP HA H 4.768 0.001 1 4 2 2 ASP HB2 H 2.152 0.002 2 5 2 2 ASP HB3 H 3.668 0.003 2 6 3 3 ASP H H 7.252 0.003 1 7 3 3 ASP HA H 4.570 0.003 1 8 3 3 ASP HB3 H 1.989 0.000 2 9 3 3 ASP N N 116.646 0.000 1 10 4 4 ILE H H 8.202 0.004 1 11 4 4 ILE HA H 3.774 0.003 1 12 4 4 ILE HB H 1.208 0.003 1 13 4 4 ILE HG12 H 0.458 0.003 1 14 4 4 ILE HG2 H 0.333 0.002 1 15 4 4 ILE HD1 H -0.383 0.002 1 16 4 4 ILE N N 122.597 0.000 1 17 5 5 VAL H H 8.390 0.002 1 18 5 5 VAL HB H 1.795 0.001 1 19 5 5 VAL HG1 H 0.681 0.002 2 20 5 5 VAL HG2 H 0.752 0.002 2 21 5 5 VAL N N 127.035 0.000 1 22 6 6 PHE H H 9.545 0.002 1 23 6 6 PHE HA H 5.079 0.002 1 24 6 6 PHE HB2 H 3.327 0.003 2 25 6 6 PHE HB3 H 4.065 0.004 2 26 6 6 PHE HD2 H 7.830 0.001 3 27 6 6 PHE HE2 H 7.638 0.003 3 28 6 6 PHE HZ H 7.463 0.001 1 29 6 6 PHE N N 129.504 0.000 1 30 7 7 LYS H H 8.850 0.003 1 31 7 7 LYS HA H 4.457 0.000 1 32 7 7 LYS HB2 H 1.878 0.002 2 33 7 7 LYS HB3 H 1.788 0.002 2 34 7 7 LYS HG2 H 1.505 0.003 2 35 7 7 LYS HG3 H 1.599 0.001 2 36 7 7 LYS HD2 H 1.765 0.001 2 37 7 7 LYS N N 125.467 0.000 1 38 8 8 ALA H H 8.255 0.005 1 39 8 8 ALA HA H 4.841 0.000 1 40 8 8 ALA HB H 0.878 0.002 1 41 8 8 ALA N N 124.878 0.000 1 42 9 9 LYS H H 10.288 0.001 1 43 9 9 LYS HA H 3.973 0.001 1 44 9 9 LYS HB2 H 1.929 0.000 2 45 9 9 LYS HB3 H 1.871 0.001 2 46 9 9 LYS HG2 H 1.565 0.002 2 47 9 9 LYS HD2 H 1.839 0.002 2 48 9 9 LYS HE2 H 3.147 0.001 2 49 9 9 LYS N N 125.448 0.000 1 50 10 10 ASN H H 8.773 0.003 1 51 10 10 ASN HA H 4.253 0.002 1 52 10 10 ASN HB2 H 1.776 0.002 2 53 10 10 ASN HB3 H 2.066 0.003 2 54 10 10 ASN HD21 H 1.317 0.003 2 55 10 10 ASN HD22 H 5.352 0.006 2 56 10 10 ASN N N 113.783 0.000 1 57 10 10 ASN ND2 N 108.944 0.014 1 58 11 11 GLY H H 6.968 0.003 1 59 11 11 GLY HA2 H 3.459 0.002 1 60 11 11 GLY HA3 H 3.068 0.003 1 61 11 11 GLY N N 110.396 0.000 1 62 12 12 ASP H H 7.962 0.003 1 63 12 12 ASP HA H 4.405 0.002 1 64 12 12 ASP HB2 H 2.371 0.001 2 65 12 12 ASP HB3 H 2.296 0.002 2 66 12 12 ASP N N 129.103 0.000 1 67 13 13 VAL H H 8.620 0.002 1 68 13 13 VAL HA H 4.274 0.004 1 69 13 13 VAL HB H 2.371 0.002 1 70 13 13 VAL HG1 H 1.582 0.002 2 71 13 13 VAL HG2 H -1.057 0.001 2 72 13 13 VAL N N 121.052 0.000 1 73 14 14 LYS H H 9.012 0.003 1 74 14 14 LYS HA H 4.608 0.001 1 75 14 14 LYS HB2 H 1.927 0.001 2 76 14 14 LYS HB3 H 1.765 0.001 2 77 14 14 LYS HG2 H 1.224 0.002 2 78 14 14 LYS HG3 H 1.093 0.002 2 79 14 14 LYS HD2 H 1.583 0.000 2 80 14 14 LYS HE2 H 2.811 0.001 2 81 14 14 LYS N N 129.063 0.000 1 82 15 15 PHE H H 9.449 0.002 1 83 15 15 PHE HA H 5.681 0.007 1 84 15 15 PHE HB2 H 3.292 0.002 2 85 15 15 PHE HB3 H 3.657 0.003 2 86 15 15 PHE HD1 H 5.609 0.004 3 87 15 15 PHE HD2 H 6.407 0.005 3 88 15 15 PHE HE1 H 0.722 0.002 3 89 15 15 PHE HE2 H 6.290 0.000 3 90 15 15 PHE HZ H 5.975 0.003 1 91 15 15 PHE N N 127.819 0.000 1 92 16 16 PRO HA H 4.570 0.005 1 93 16 16 PRO HB2 H 1.597 0.001 2 94 16 16 PRO HG2 H 0.676 0.005 2 95 16 16 PRO HG3 H 1.827 0.002 2 96 16 16 PRO HD2 H 2.788 0.002 2 97 16 16 PRO HD3 H 4.292 0.003 2 98 17 17 HIS H H 6.540 0.002 1 99 17 17 HIS HA H 0.817 0.002 1 100 17 17 HIS HB2 H 0.489 0.002 2 101 17 17 HIS HB3 H 1.098 0.002 2 102 17 17 HIS HD1 H 8.603 0.005 1 103 17 17 HIS HD2 H -0.380 0.001 1 104 17 17 HIS HE1 H 1.162 0.002 1 105 17 17 HIS N N 132.614 0.000 1 106 17 17 HIS ND1 N 166.387 0.000 1 107 18 18 LYS H H 7.325 0.002 1 108 18 18 LYS HA H 2.576 0.002 1 109 18 18 LYS HB2 H 0.918 0.002 2 110 18 18 LYS HB3 H 1.145 0.004 2 111 18 18 LYS HG2 H 0.658 0.002 2 112 18 18 LYS HG3 H 0.713 0.002 2 113 18 18 LYS HD2 H 0.986 0.001 2 114 18 18 LYS HE2 H 2.454 0.001 2 115 18 18 LYS N N 118.133 0.000 1 116 19 19 ALA H H 7.014 0.002 1 117 19 19 ALA HA H 3.396 0.001 1 118 19 19 ALA HB H 0.693 0.002 1 119 19 19 ALA N N 120.621 0.000 1 120 20 20 HIS H H 6.376 0.002 1 121 20 20 HIS HA H 2.492 0.004 1 122 20 20 HIS HB2 H 1.062 0.002 2 123 20 20 HIS HB3 H 1.481 0.003 2 124 20 20 HIS HD1 H 7.892 0.005 1 125 20 20 HIS HD2 H 1.110 0.002 1 126 20 20 HIS HE1 H 1.194 0.002 1 127 20 20 HIS N N 116.674 0.000 1 128 20 20 HIS ND1 N 163.454 0.000 1 129 21 21 GLN H H 6.796 0.002 1 130 21 21 GLN HA H 4.064 0.005 1 131 21 21 GLN HB2 H 1.463 0.002 2 132 21 21 GLN HB3 H 1.554 0.003 2 133 21 21 GLN HG2 H 0.359 0.001 2 134 21 21 GLN HG3 H 1.429 0.001 2 135 21 21 GLN HE21 H 1.089 0.007 2 136 21 21 GLN HE22 H 4.496 0.000 2 137 21 21 GLN N N 117.448 0.000 1 138 21 21 GLN NE2 N 105.362 0.000 1 139 22 22 LYS H H 6.578 0.003 1 140 22 22 LYS HA H 4.016 0.005 1 141 22 22 LYS HB2 H 1.526 0.002 2 142 22 22 LYS HB3 H 1.602 0.002 2 143 22 22 LYS HG2 H 1.221 0.003 2 144 22 22 LYS HG3 H 1.257 0.002 2 145 22 22 LYS HD2 H 1.445 0.002 2 146 22 22 LYS N N 115.279 0.000 1 147 23 23 ALA H H 6.963 0.002 1 148 23 23 ALA HA H 4.194 0.001 1 149 23 23 ALA HB H 1.219 0.003 1 150 23 23 ALA N N 120.362 0.000 1 151 24 24 VAL H H 8.369 0.003 1 152 24 24 VAL HA H 4.597 0.003 1 153 24 24 VAL HB H 2.722 0.003 1 154 24 24 VAL HG1 H 1.522 0.002 2 155 24 24 VAL HG2 H 1.320 0.002 2 156 24 24 VAL N N 120.608 0.000 1 157 25 25 PRO HA H 4.774 0.001 1 158 25 25 PRO HB2 H 2.182 0.003 2 159 25 25 PRO HB3 H 2.348 0.001 2 160 25 25 PRO HG2 H 2.068 0.003 2 161 25 25 PRO HD2 H 3.638 0.005 2 162 25 25 PRO HD3 H 3.870 0.002 2 163 26 26 ASP H H 7.828 0.002 1 164 26 26 ASP HA H 5.078 0.002 1 165 26 26 ASP HB2 H 2.992 0.001 2 166 26 26 ASP HB3 H 2.737 0.003 2 167 26 26 ASP N N 117.853 0.000 1 168 27 27 CYS H H 8.544 0.002 1 169 27 27 CYS HA H 4.964 0.001 1 170 27 27 CYS HB2 H 2.534 0.002 2 171 27 27 CYS HB3 H 2.432 0.002 2 172 27 27 CYS N N 123.776 0.000 1 173 28 28 LYS H H 8.062 0.002 1 174 28 28 LYS HA H 3.497 0.002 1 175 28 28 LYS HB2 H 1.232 0.004 2 176 28 28 LYS HB3 H 1.704 0.003 2 177 28 28 LYS HG2 H 1.608 0.003 2 178 28 28 LYS HG3 H 1.305 0.004 2 179 28 28 LYS HD2 H 1.560 0.000 2 180 28 28 LYS HE2 H 2.873 0.003 2 181 28 28 LYS N N 114.260 0.000 1 182 29 29 LYS H H 7.751 0.002 1 183 29 29 LYS HA H 4.033 0.003 1 184 29 29 LYS HB2 H 2.128 0.003 2 185 29 29 LYS HB3 H 1.869 0.001 2 186 29 29 LYS HG2 H 1.771 0.001 2 187 29 29 LYS HG3 H 2.063 0.338 2 188 29 29 LYS HD2 H 1.936 0.004 2 189 29 29 LYS HD3 H 2.030 0.003 2 190 29 29 LYS HE2 H 3.336 0.002 2 191 29 29 LYS N N 118.718 0.000 1 192 30 30 CYS H H 6.273 0.003 1 193 30 30 CYS HA H 4.640 0.007 1 194 30 30 CYS HB2 H 1.051 0.004 2 195 30 30 CYS HB3 H 2.322 0.003 2 196 30 30 CYS N N 111.794 0.000 1 197 31 31 HIS H H 7.120 0.002 1 198 31 31 HIS HA H 3.065 0.004 1 199 31 31 HIS HB2 H 0.867 0.004 2 200 31 31 HIS HB3 H 0.850 0.002 2 201 31 31 HIS HD1 H 8.501 0.001 1 202 31 31 HIS HD2 H 0.540 0.002 1 203 31 31 HIS HE1 H 1.399 0.000 1 204 31 31 HIS N N 118.519 0.000 1 205 31 31 HIS ND1 N 163.510 0.000 1 206 32 32 GLU H H 7.986 0.003 1 207 32 32 GLU HA H 3.696 0.004 1 208 32 32 GLU HB2 H 1.710 0.003 2 209 32 32 GLU HB3 H 1.824 0.001 2 210 32 32 GLU HG2 H 2.036 0.001 2 211 32 32 GLU N N 125.364 0.000 1 212 33 33 LYS H H 8.183 0.002 1 213 33 33 LYS HA H 4.213 0.004 1 214 33 33 LYS HB2 H 1.861 0.002 2 215 33 33 LYS HB3 H 1.402 0.003 2 216 33 33 LYS HG2 H 1.146 0.002 2 217 33 33 LYS HG3 H 1.276 0.001 2 218 33 33 LYS HD2 H 1.490 0.002 2 219 33 33 LYS HE2 H 2.841 0.004 2 220 33 33 LYS N N 115.015 0.000 1 221 34 34 GLY H H 6.624 0.002 1 222 34 34 GLY HA2 H 3.999 0.006 2 223 34 34 GLY HA3 H 3.300 0.004 2 224 34 34 GLY N N 107.428 0.000 1 225 35 35 PRO HA H 0.636 0.002 1 226 35 35 PRO HB2 H 1.619 0.001 2 227 35 35 PRO HB3 H 1.691 0.002 2 228 35 35 PRO HG2 H 1.088 0.002 2 229 35 35 PRO HG3 H 2.033 0.005 2 230 35 35 PRO HD2 H 3.075 0.002 2 231 35 35 PRO HD3 H 3.190 0.006 2 232 36 36 GLY H H 3.873 0.004 1 233 36 36 GLY HA2 H 4.005 0.002 1 234 36 36 GLY HA3 H 3.358 0.002 1 235 36 36 GLY N N 109.389 0.000 1 236 37 37 LYS H H 7.981 0.008 1 237 37 37 LYS HA H 4.159 0.003 1 238 37 37 LYS HB2 H 1.697 0.005 2 239 37 37 LYS HG2 H 1.809 0.002 2 240 37 37 LYS HG3 H 1.643 0.001 2 241 37 37 LYS HD2 H 1.930 0.002 2 242 37 37 LYS N N 116.850 0.000 1 243 38 38 ILE H H 10.493 0.002 1 244 38 38 ILE HA H 3.724 0.005 1 245 38 38 ILE HB H 1.615 0.005 1 246 38 38 ILE HG12 H -0.154 0.003 2 247 38 38 ILE HG13 H 0.707 0.003 2 248 38 38 ILE HG2 H 0.797 0.002 1 249 38 38 ILE HD1 H -0.413 0.002 1 250 38 38 ILE N N 128.778 0.000 1 251 39 39 GLU H H 8.595 0.006 1 252 39 39 GLU HA H 4.018 0.002 1 253 39 39 GLU HB2 H 1.866 0.003 2 254 39 39 GLU HG2 H 2.186 0.001 2 255 39 39 GLU N N 130.536 0.000 1 256 40 40 GLY H H 9.115 0.002 1 257 40 40 GLY HA2 H 4.105 0.007 2 258 40 40 GLY HA3 H 3.757 0.004 2 259 40 40 GLY N N 113.068 0.000 1 260 41 41 PHE H H 8.010 0.002 1 261 41 41 PHE HA H 4.300 0.004 1 262 41 41 PHE HB2 H 3.298 0.002 2 263 41 41 PHE HB3 H 3.249 0.002 2 264 41 41 PHE HD1 H 7.454 0.002 3 265 41 41 PHE HE1 H 7.242 0.001 3 266 41 41 PHE HZ H 7.622 0.002 1 267 41 41 PHE N N 121.942 0.000 1 268 42 42 GLY H H 5.768 0.003 1 269 42 42 GLY HA3 H 4.148 0.004 2 270 42 42 GLY N N 114.942 0.000 1 271 43 43 LYS H H 8.884 0.003 1 272 43 43 LYS HA H 2.302 0.003 1 273 43 43 LYS HB2 H 1.326 0.006 2 274 43 43 LYS HB3 H 1.345 0.003 2 275 43 43 LYS HG2 H -1.071 0.004 2 276 43 43 LYS HG3 H 1.509 0.004 2 277 43 43 LYS HD2 H 1.275 0.003 2 278 43 43 LYS HD3 H -0.508 0.002 2 279 43 43 LYS HE2 H 2.211 0.001 2 280 43 43 LYS HE3 H 2.322 0.008 2 281 43 43 LYS N N 122.844 0.000 1 282 44 44 GLU H H 7.923 0.002 1 283 44 44 GLU HA H 3.044 0.003 1 284 44 44 GLU HB2 H 1.596 0.003 2 285 44 44 GLU HG2 H 1.790 0.001 2 286 44 44 GLU HG3 H 1.937 0.001 2 287 44 44 GLU N N 115.043 0.000 1 288 45 45 MET H H 7.559 0.003 1 289 45 45 MET HA H 3.848 0.002 1 290 45 45 MET HB2 H 1.519 0.003 2 291 45 45 MET HB3 H 1.716 0.003 2 292 45 45 MET HG2 H 2.296 0.003 2 293 45 45 MET HG3 H 2.533 0.001 2 294 45 45 MET HE H 2.061 0.002 1 295 45 45 MET N N 118.080 0.000 1 296 46 46 ALA H H 7.907 0.003 1 297 46 46 ALA HA H 3.960 0.003 1 298 46 46 ALA HB H 0.590 0.002 1 299 46 46 ALA N N 122.871 0.000 1 300 47 47 HIS H H 6.721 0.002 1 301 47 47 HIS HA H 2.717 0.002 1 302 47 47 HIS HB2 H 1.345 0.001 2 303 47 47 HIS HB3 H 1.524 0.002 2 304 47 47 HIS HD1 H 9.609 0.003 1 305 47 47 HIS HD2 H 0.614 0.002 1 306 47 47 HIS HE1 H 1.075 0.001 1 307 47 47 HIS N N 113.174 0.000 1 308 47 47 HIS ND1 N 164.909 0.000 1 309 48 48 GLY H H 6.697 0.005 1 310 48 48 GLY HA2 H 3.989 0.001 2 311 48 48 GLY HA3 H 3.299 0.003 2 312 48 48 GLY N N 109.910 0.000 1 313 49 49 LYS H H 8.725 0.002 1 314 49 49 LYS HA H 3.718 0.002 1 315 49 49 LYS HB2 H 1.856 0.003 2 316 49 49 LYS HG2 H 1.427 0.002 2 317 49 49 LYS HD2 H 1.646 0.003 2 318 49 49 LYS HE2 H 2.966 0.001 2 319 49 49 LYS N N 125.155 0.000 1 320 50 50 GLY H H 8.455 0.003 1 321 50 50 GLY HA2 H 4.356 0.003 2 322 50 50 GLY HA3 H 3.653 0.002 2 323 50 50 GLY N N 105.682 0.000 1 324 51 51 CYS H H 6.640 0.003 1 325 51 51 CYS HA H 5.593 0.004 1 326 51 51 CYS HB2 H 3.576 0.002 2 327 51 51 CYS HB3 H 2.544 0.001 2 328 51 51 CYS N N 110.903 0.000 1 329 52 52 LYS H H 7.906 0.002 1 330 52 52 LYS HA H 2.508 0.002 1 331 52 52 LYS HB2 H 1.270 0.001 2 332 52 52 LYS HB3 H 1.037 0.003 2 333 52 52 LYS HG3 H 1.112 0.003 2 334 52 52 LYS N N 120.482 0.000 1 335 53 53 GLY H H 8.549 0.002 1 336 53 53 GLY HA2 H 3.317 0.003 2 337 53 53 GLY HA3 H 3.567 0.002 2 338 53 53 GLY N N 102.630 0.000 1 339 54 54 CYS H H 6.584 0.003 1 340 54 54 CYS HA H 4.399 0.006 1 341 54 54 CYS HB2 H 2.453 0.003 2 342 54 54 CYS HB3 H 3.692 0.002 2 343 54 54 CYS N N 120.890 0.000 1 344 55 55 HIS H H 5.404 0.004 1 345 55 55 HIS HA H 3.710 0.004 1 346 55 55 HIS HB2 H 1.398 0.006 2 347 55 55 HIS HB3 H 1.621 0.004 2 348 55 55 HIS HD1 H 9.609 0.001 1 349 55 55 HIS HD2 H 1.063 0.001 1 350 55 55 HIS HE1 H 1.565 0.001 1 351 55 55 HIS N N 117.794 0.000 1 352 55 55 HIS ND1 N 164.930 0.000 1 353 56 56 GLU H H 7.969 0.003 1 354 56 56 GLU HA H 3.629 0.003 1 355 56 56 GLU HB2 H 1.846 0.001 2 356 56 56 GLU HB3 H 1.767 0.002 2 357 56 56 GLU HG2 H 2.106 0.001 2 358 56 56 GLU HG3 H 1.935 0.001 2 359 56 56 GLU N N 116.823 0.000 1 360 57 57 GLU H H 7.485 0.003 1 361 57 57 GLU HA H 4.021 0.004 1 362 57 57 GLU HB2 H 2.186 0.001 2 363 57 57 GLU HG2 H 2.295 0.003 2 364 57 57 GLU HG3 H 2.368 0.002 2 365 57 57 GLU N N 120.523 0.000 1 366 58 58 MET H H 8.866 0.002 1 367 58 58 MET HA H 4.352 0.001 1 368 58 58 MET HB2 H 2.210 0.004 2 369 58 58 MET HB3 H 2.398 0.003 2 370 58 58 MET HG2 H 2.945 0.002 2 371 58 58 MET HG3 H 3.401 0.007 2 372 58 58 MET HE H 2.654 0.003 1 373 58 58 MET N N 115.336 0.000 1 374 59 59 LYS H H 7.691 0.002 1 375 59 59 LYS HA H 3.713 0.002 1 376 59 59 LYS HB2 H 2.162 0.001 2 377 59 59 LYS HB3 H 1.357 0.002 2 378 59 59 LYS HG2 H 1.311 0.003 2 379 59 59 LYS HD3 H 1.928 0.001 2 380 59 59 LYS N N 114.369 0.000 1 381 60 60 LYS H H 7.566 0.002 1 382 60 60 LYS HA H 4.279 0.000 1 383 60 60 LYS HB2 H 2.075 0.002 2 384 60 60 LYS HB3 H 1.640 0.002 2 385 60 60 LYS HG2 H 1.616 0.001 2 386 60 60 LYS HG3 H 2.040 0.001 2 387 60 60 LYS HD2 H 1.890 0.001 2 388 60 60 LYS HD3 H 1.800 0.000 2 389 60 60 LYS HE2 H 3.313 0.001 2 390 60 60 LYS N N 118.488 0.000 1 391 61 61 GLY H H 7.514 0.003 1 392 61 61 GLY HA2 H 1.063 0.002 2 393 61 61 GLY HA3 H 2.503 0.001 2 394 61 61 GLY N N 103.494 0.000 1 395 62 62 PRO HA H 3.927 0.001 1 396 62 62 PRO HB2 H 1.955 0.004 2 397 62 62 PRO HB3 H 1.988 0.001 2 398 62 62 PRO HG2 H 1.014 0.002 2 399 62 62 PRO HG3 H 1.908 0.003 2 400 62 62 PRO HD2 H -0.744 0.002 2 401 62 62 PRO HD3 H 2.417 0.003 2 402 63 63 THR H H 8.271 0.003 1 403 63 63 THR HA H 4.403 0.003 1 404 63 63 THR HB H 4.217 0.005 1 405 63 63 THR HG2 H 0.668 0.001 1 406 63 63 THR N N 109.032 0.000 1 407 64 64 LYS H H 8.437 0.002 1 408 64 64 LYS HA H 5.116 0.002 1 409 64 64 LYS HB2 H 1.659 0.003 2 410 64 64 LYS HB3 H 2.115 0.002 2 411 64 64 LYS HG2 H 1.504 0.003 2 412 64 64 LYS HG3 H 1.561 0.001 2 413 64 64 LYS HD2 H 1.710 0.000 2 414 64 64 LYS N N 124.136 0.000 1 415 65 65 CYS H H 8.731 0.002 1 416 65 65 CYS HA H 4.769 0.000 1 417 65 65 CYS HB2 H 2.698 0.002 2 418 65 65 CYS HB3 H 2.803 0.005 2 419 65 65 CYS N N 118.006 0.000 1 420 66 66 GLY H H 8.809 0.002 1 421 66 66 GLY HA2 H 3.973 0.001 2 422 66 66 GLY HA3 H 3.492 0.004 2 423 66 66 GLY N N 101.862 0.000 1 424 67 67 GLU H H 7.694 0.003 1 425 67 67 GLU HA H 4.161 0.001 1 426 67 67 GLU HB2 H 2.283 0.003 2 427 67 67 GLU HB3 H 2.379 0.001 2 428 67 67 GLU HG2 H 2.108 0.002 2 429 67 67 GLU HG3 H 2.205 0.001 2 430 67 67 GLU N N 116.476 0.000 1 431 68 68 CYS H H 6.422 0.002 1 432 68 68 CYS HA H 4.703 0.000 1 433 68 68 CYS HB2 H 1.334 0.002 2 434 68 68 CYS HB3 H 2.075 0.002 2 435 68 68 CYS N N 114.694 0.000 1 436 69 69 HIS H H 6.901 0.003 1 437 69 69 HIS HA H 2.740 0.001 1 438 69 69 HIS HB2 H 0.966 0.002 2 439 69 69 HIS HB3 H 1.224 0.002 2 440 69 69 HIS HD1 H 8.916 0.002 1 441 69 69 HIS HD2 H 0.726 0.001 1 442 69 69 HIS HE1 H 0.871 0.002 1 443 69 69 HIS N N 117.752 0.000 1 444 69 69 HIS ND1 N 166.513 0.000 1 445 70 70 LYS H H 7.214 0.003 1 446 70 70 LYS HA H 4.240 0.002 1 447 70 70 LYS HB2 H 1.618 0.004 2 448 70 70 LYS HG2 H 1.105 0.001 2 449 70 70 LYS HG3 H 1.145 0.001 2 450 70 70 LYS HD2 H 1.562 0.000 2 451 70 70 LYS HE2 H 2.938 0.000 2 452 70 70 LYS N N 123.740 0.000 1 453 71 71 LYS H H 7.858 0.009 1 454 71 71 LYS HA H 3.908 0.002 1 455 71 71 LYS HB2 H 1.489 0.001 2 456 71 71 LYS HB3 H 1.609 0.002 2 457 71 71 LYS HG2 H 1.188 0.002 2 458 71 71 LYS HD2 H 1.450 0.001 2 459 71 71 LYS N N 128.613 0.020 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $L6F_15Nlabelled $L6F_unlabelled stop_ _Sample_conditions_label $sample_conditions_L6F_15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE_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 1 130 1 HEM HAD H 3.654 0.002 2 2 130 1 HEM HADA H 4.307 0.005 2 3 130 1 HEM HAA H 3.895 0.002 2 4 130 1 HEM HAAA H 3.935 0.003 2 5 130 1 HEM HHC H 9.603 0.002 1 6 130 1 HEM HBD H 2.577 0.003 2 7 130 1 HEM HBDA H 3.199 0.006 2 8 130 1 HEM HBA H 2.960 0.002 2 9 130 1 HEM HBAA H 2.924 0.003 2 10 130 1 HEM HHD H 9.176 0.001 1 11 130 1 HEM HHB H 9.427 0.000 1 12 130 1 HEM HHA H 9.229 0.001 1 13 130 1 HEM HAB H 6.272 0.003 1 14 130 1 HEM HAC H 6.271 0.028 1 15 130 1 HEM HMB H 3.493 0.001 1 16 130 1 HEM HMBA H 3.493 0.001 1 17 130 1 HEM HMBB H 3.493 0.001 1 18 130 1 HEM HMC H 3.518 0.002 1 19 130 1 HEM HMCA H 3.518 0.002 1 20 130 1 HEM HMCB H 3.518 0.002 1 21 130 1 HEM HMD H 2.735 0.001 1 22 130 1 HEM HMDA H 2.735 0.001 1 23 130 1 HEM HMDB H 2.735 0.001 1 24 130 1 HEM HMA H 3.284 0.002 1 25 130 1 HEM HMAA H 3.284 0.002 1 26 130 1 HEM HMAB H 3.284 0.002 1 27 130 1 HEM HBB H 2.069 0.010 1 28 130 1 HEM HBBA H 2.069 0.010 1 29 130 1 HEM HBC H 1.709 0.002 1 30 130 1 HEM HBCA H 1.709 0.002 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $L6F_15Nlabelled $L6F_unlabelled stop_ _Sample_conditions_label $sample_conditions_L6F_15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE_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 1 154 1 HEM HAD H 3.760 0.003 2 2 154 1 HEM HADA H 4.130 0.007 2 3 154 1 HEM HAA H 4.112 0.000 2 4 154 1 HEM HAAA H 4.163 0.000 2 5 154 1 HEM HHC H 10.484 0.002 1 6 154 1 HEM HBD H 2.742 0.002 2 7 154 1 HEM HBDA H 2.913 0.002 2 8 154 1 HEM HBA H 3.196 0.002 2 9 154 1 HEM HHD H 9.796 0.001 1 10 154 1 HEM HHB H 10.159 0.002 1 11 154 1 HEM HHA H 9.393 0.002 1 12 154 1 HEM HAB H 6.750 0.002 1 13 154 1 HEM HAC H 6.537 0.001 1 14 154 1 HEM HMB H 4.326 0.003 1 15 154 1 HEM HMBA H 4.326 0.003 1 16 154 1 HEM HMBB H 4.326 0.003 1 17 154 1 HEM HMC H 4.085 0.003 1 18 154 1 HEM HMCA H 4.085 0.003 1 19 154 1 HEM HMCB H 4.085 0.003 1 20 154 1 HEM HMD H 3.448 0.002 1 21 154 1 HEM HMDA H 3.448 0.002 1 22 154 1 HEM HMDB H 3.448 0.002 1 23 154 1 HEM HMA H 3.829 0.002 1 24 154 1 HEM HMAA H 3.829 0.002 1 25 154 1 HEM HMAB H 3.829 0.002 1 26 154 1 HEM HBB H 1.609 0.002 1 27 154 1 HEM HBBA H 1.609 0.002 1 28 154 1 HEM HBC H 2.923 0.003 1 29 154 1 HEM HBCA H 2.923 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $L6F_15Nlabelled $L6F_unlabelled stop_ _Sample_conditions_label $sample_conditions_L6F_15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE_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 1 168 1 HEM HAD H 3.807 0.002 2 2 168 1 HEM HADA H 4.167 0.000 2 3 168 1 HEM HAA H 4.448 0.001 2 4 168 1 HEM HAAA H 3.942 0.002 2 5 168 1 HEM HHC H 8.974 0.002 1 6 168 1 HEM HBD H 3.017 0.001 2 7 168 1 HEM HBDA H 3.270 0.002 2 8 168 1 HEM HBA H 3.063 0.002 2 9 168 1 HEM HBAA H 3.472 0.003 2 10 168 1 HEM HHD H 9.244 0.001 1 11 168 1 HEM HHB H 9.308 0.001 1 12 168 1 HEM HHA H 9.475 0.002 1 13 168 1 HEM HAB H 5.956 0.002 1 14 168 1 HEM HAC H 6.225 0.002 1 15 168 1 HEM HMB H 3.532 0.001 1 16 168 1 HEM HMBA H 3.532 0.001 1 17 168 1 HEM HMBB H 3.532 0.001 1 18 168 1 HEM HMC H 2.976 0.001 1 19 168 1 HEM HMCA H 2.976 0.001 1 20 168 1 HEM HMCB H 2.976 0.001 1 21 168 1 HEM HMD H 3.450 0.001 1 22 168 1 HEM HMDA H 3.450 0.001 1 23 168 1 HEM HMDB H 3.450 0.001 1 24 168 1 HEM HMA H 3.325 0.063 1 25 168 1 HEM HMAA H 3.325 0.063 1 26 168 1 HEM HMAB H 3.325 0.063 1 27 168 1 HEM HBB H 1.983 0.003 1 28 168 1 HEM HBBA H 1.983 0.003 1 29 168 1 HEM HBC H 1.501 0.001 1 30 168 1 HEM HBCA H 1.501 0.001 1 stop_ save_