data_18787 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a mutant of the triheme cytochrome PpcA from Geobacter sulfurreducens sheds light on the role of the conserved aromatic residue F15 ; _BMRB_accession_number 18787 _BMRB_flat_file_name bmr18787.str _Entry_type original _Submission_date 2012-10-12 _Accession_date 2012-10-12 _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 Morgado Leonor . . 3 Turner David L. . 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" 436 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-10 update BMRB 'update entry citation' 2013-01-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a mutant of the triheme cytochrome PpcA from Geobacter sulfurreducens sheds light on the role of the conserved aromatic residue F15.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23313804 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas Joana M. . 2 Morgado Leonor . . 3 Pokkuluri 'P. Raj' . . 4 Turner David L. . 5 Salgueiro Carlos A. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1827 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 484 _Page_last 492 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name F15L_polypeptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label F15L_polypeptide $F15L_polypeptide '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_F15L_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common F15L_polypeptide _Molecular_mass 7714.178 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ADDIVLKAKNGDVKLPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ASP 3 3 ASP 4 4 ILE 5 5 VAL 6 6 LEU 7 7 LYS 8 8 ALA 9 9 LYS 10 10 ASN 11 11 GLY 12 12 ASP 13 13 VAL 14 14 LYS 15 15 LEU 16 16 PRO 17 17 HIS 18 18 LYS 19 19 ALA 20 20 HIS 21 21 GLN 22 22 LYS 23 23 ALA 24 24 VAL 25 25 PRO 26 26 ASP 27 27 CYS 28 28 LYS 29 29 LYS 30 30 CYS 31 31 HIS 32 32 GLU 33 33 LYS 34 34 GLY 35 35 PRO 36 36 GLY 37 37 LYS 38 38 ILE 39 39 GLU 40 40 GLY 41 41 PHE 42 42 GLY 43 43 LYS 44 44 GLU 45 45 MET 46 46 ALA 47 47 HIS 48 48 GLY 49 49 LYS 50 50 GLY 51 51 CYS 52 52 LYS 53 53 GLY 54 54 CYS 55 55 HIS 56 56 GLU 57 57 GLU 58 58 MET 59 59 LYS 60 60 LYS 61 61 GLY 62 62 PRO 63 63 THR 64 64 LYS 65 65 CYS 66 66 GLY 67 67 GLU 68 68 CYS 69 69 HIS 70 70 LYS 71 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 16842 PpcA_backbone 100.00 71 98.59 98.59 7.17e-39 PDB 1OS6 "Cytochrome C7 (Ppca) From Geobacter Sulfurreducens" 100.00 71 98.59 98.59 7.17e-39 PDB 2LDO "Solution Structure Of Triheme Cytochrome Ppca From Geobacter Sulfurreducens Reveals The Structural Origin Of The Redox-Bohr Eff" 100.00 71 98.59 98.59 7.17e-39 PDB 2LZZ "Solution Structure Of A Mutant Of The Triheme Cytochrome Ppca From Geobacter Sulfurreducens Sheds Light On The Role Of The Cons" 100.00 71 100.00 100.00 2.47e-39 PDB 3SEL "Ppca M58n Mutant" 100.00 71 97.18 97.18 7.34e-38 PDB 3SJ0 "Ppca Mutant M58s" 100.00 71 97.18 97.18 5.30e-38 PDB 3SJ1 "Ppca M58d Mutant" 100.00 71 97.18 97.18 1.32e-37 PDB 3SJ4 "Ppca Mutant M58k" 100.00 71 97.18 97.18 8.83e-38 PDB 4HAJ "Crystal Structure Of Ppca K9e Mutant" 100.00 71 97.18 98.59 1.71e-38 PDB 4HB6 "Crystal Structure Of Ppca K22e Mutant" 100.00 71 97.18 98.59 1.71e-38 PDB 4HB8 "Crystal Structure Of Ppca K22q Mutant" 100.00 71 97.18 98.59 1.36e-38 PDB 4HBF "Crystal Structure Of Ppca V13a Mutant" 100.00 71 97.18 97.18 2.67e-38 PDB 4HC3 "Crystal Structure Of Ppca V13t Mutant" 100.00 71 97.18 97.18 2.13e-38 PDB 4HDL "Crystal Structure Of Ppca F15l Mutant" 100.00 71 100.00 100.00 2.47e-39 GB AAN40982 "PpcA [Geobacter sulfurreducens]" 100.00 91 98.59 98.59 1.52e-39 GB AAR33943 "cytochrome c [Geobacter sulfurreducens PCA]" 100.00 91 98.59 98.59 1.52e-39 GB ADI83454 "cytochrome c, 3 heme-binding sites [Geobacter sulfurreducens KN400]" 100.00 91 98.59 98.59 1.52e-39 GB AJY70365 "cytochrome C [Geobacter sulfurreducens]" 100.00 91 98.59 98.59 1.52e-39 REF NP_951670 "cytochrome c [Geobacter sulfurreducens PCA]" 100.00 91 98.59 98.59 1.52e-39 REF WP_010941274 "cytochrome C [Geobacter sulfurreducens]" 100.00 91 98.59 98.59 1.52e-39 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic no _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 'not present' _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 _Strain _Gene_mnemonic $F15L_polypeptide d-proteobacteria 35554 Bacteria . Geobacter sulfurreducens DL1 GSU0612 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 $F15L_polypeptide 'recombinant technology' . Escherichia coli . pCK32 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 $F15L_polypeptide 0.4 mM 'natural abundance' 'PROTOPORPHYRIN IX CONTAINING FE' 3 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F15L_polypeptide 0.4 mM '[U-100% 15N]' 'PROTOPORPHYRIN IX CONTAINING FE' 3 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _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_2 _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' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name F15L_polypeptide _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 3.780 0.004 1 2 1 1 ALA HB H 1.255 0.004 1 3 2 2 ASP HA H 4.814 0.002 1 4 2 2 ASP HB2 H 3.855 0.002 1 5 2 2 ASP HB3 H 2.267 0.004 1 6 3 3 ASP H H 7.358 0.004 1 7 3 3 ASP HA H 4.773 0.001 1 8 3 3 ASP HB2 H 2.025 0.005 1 9 3 3 ASP HB3 H 2.099 0.003 1 10 3 3 ASP N N 117.096 0.000 1 11 4 4 ILE H H 8.157 0.005 1 12 4 4 ILE HA H 3.950 0.003 1 13 4 4 ILE HB H 1.007 0.003 1 14 4 4 ILE HG12 H 0.147 0.008 1 15 4 4 ILE HG13 H -0.018 0.005 1 16 4 4 ILE HG2 H 0.831 0.004 1 17 4 4 ILE HD1 H -0.893 0.003 1 18 4 4 ILE N N 121.741 0.000 1 19 5 5 VAL H H 8.678 0.003 1 20 5 5 VAL HA H 4.333 0.006 1 21 5 5 VAL HB H 1.952 0.006 1 22 5 5 VAL HG1 H 0.752 0.004 1 23 5 5 VAL HG2 H 0.828 0.002 1 24 5 5 VAL N N 127.721 0.000 1 25 6 6 LEU H H 9.644 0.002 1 26 6 6 LEU HA H 4.965 0.005 1 27 6 6 LEU HB2 H 2.602 0.003 1 28 6 6 LEU HB3 H 2.256 0.004 1 29 6 6 LEU HG H 2.169 0.006 1 30 6 6 LEU HD1 H 1.819 0.003 1 31 6 6 LEU HD2 H 1.485 0.005 1 32 6 6 LEU N N 133.376 0.000 1 33 7 7 LYS H H 8.600 0.003 1 34 7 7 LYS HA H 4.295 0.003 1 35 7 7 LYS HB2 H 1.797 0.003 1 36 7 7 LYS HB3 H 1.914 0.004 1 37 7 7 LYS HG2 H 1.533 0.004 1 38 7 7 LYS HG3 H 1.651 0.003 1 39 7 7 LYS HD2 H 1.709 0.002 1 40 7 7 LYS HD3 H 1.777 0.001 1 41 7 7 LYS N N 123.987 0.000 1 42 8 8 ALA H H 8.640 0.003 1 43 8 8 ALA HA H 4.885 0.005 1 44 8 8 ALA HB H 0.885 0.002 1 45 8 8 ALA N N 124.059 0.000 1 46 9 9 LYS H H 10.291 0.004 1 47 9 9 LYS HA H 4.010 0.003 1 48 9 9 LYS HB2 H 1.919 0.002 1 49 9 9 LYS HB3 H 1.894 0.002 1 50 9 9 LYS HG2 H 1.600 0.002 1 51 9 9 LYS N N 125.221 0.000 1 52 10 10 ASN H H 8.848 0.002 1 53 10 10 ASN HA H 4.291 0.004 1 54 10 10 ASN HB2 H 1.868 0.004 1 55 10 10 ASN HB3 H 2.138 0.004 1 56 10 10 ASN HD21 H 1.127 0.010 1 57 10 10 ASN HD22 H 5.424 0.003 1 58 10 10 ASN N N 114.013 0.000 1 59 10 10 ASN ND2 N 108.979 0.024 1 60 11 11 GLY H H 6.961 0.004 1 61 11 11 GLY HA2 H 3.464 0.002 1 62 11 11 GLY HA3 H 3.095 0.004 1 63 11 11 GLY N N 110.695 0.000 1 64 12 12 ASP H H 8.062 0.003 1 65 12 12 ASP HA H 4.310 0.004 1 66 12 12 ASP HB2 H 2.366 0.005 1 67 12 12 ASP HB3 H 2.288 0.005 1 68 12 12 ASP N N 129.394 0.000 1 69 13 13 VAL H H 8.586 0.004 1 70 13 13 VAL HA H 4.182 0.002 1 71 13 13 VAL HB H 2.314 0.006 1 72 13 13 VAL HG1 H 1.566 0.002 1 73 13 13 VAL HG2 H -0.891 0.002 1 74 13 13 VAL N N 121.995 0.000 1 75 14 14 LYS H H 9.015 0.004 1 76 14 14 LYS HA H 4.757 0.002 1 77 14 14 LYS HB2 H 1.695 0.004 1 78 14 14 LYS HB3 H 1.851 0.006 1 79 14 14 LYS HG2 H 0.993 0.005 1 80 14 14 LYS HG3 H 1.175 0.004 1 81 14 14 LYS HD2 H 1.862 0.002 1 82 14 14 LYS N N 129.052 0.000 1 83 15 15 LEU H H 9.237 0.003 1 84 15 15 LEU HA H 4.734 0.004 1 85 15 15 LEU HB2 H 1.437 0.004 1 86 15 15 LEU HB3 H 1.834 0.005 1 87 15 15 LEU HG H -0.362 0.004 1 88 15 15 LEU HD1 H -1.315 0.003 1 89 15 15 LEU HD2 H 0.142 0.003 1 90 15 15 LEU N N 128.888 0.000 1 91 16 16 PRO HA H 4.837 0.003 1 92 16 16 PRO HB2 H 1.726 0.003 1 93 16 16 PRO HB3 H 1.774 0.004 1 94 16 16 PRO HG2 H 1.112 0.005 1 95 16 16 PRO HG3 H 1.880 0.004 1 96 16 16 PRO HD2 H 2.385 0.004 1 97 16 16 PRO HD3 H 4.409 0.003 1 98 17 17 HIS H H 7.135 0.002 1 99 17 17 HIS HA H 1.649 0.005 1 100 17 17 HIS HB2 H 0.789 0.005 1 101 17 17 HIS HB3 H 1.424 0.005 1 102 17 17 HIS HD1 H 8.713 0.004 1 103 17 17 HIS HD2 H 0.514 0.003 1 104 17 17 HIS HE1 H 1.173 0.002 1 105 17 17 HIS N N 132.791 0.000 1 106 17 17 HIS ND1 N 166.378 0.000 1 107 18 18 LYS H H 7.446 0.003 1 108 18 18 LYS HA H 2.956 0.002 1 109 18 18 LYS HB2 H 1.125 0.002 1 110 18 18 LYS HB3 H 1.297 0.004 1 111 18 18 LYS HG2 H 0.812 0.003 1 112 18 18 LYS HG3 H 0.868 0.001 1 113 18 18 LYS HE2 H 2.576 0.003 1 114 18 18 LYS N N 119.290 0.000 1 115 19 19 ALA H H 7.305 0.003 1 116 19 19 ALA HA H 3.485 0.002 1 117 19 19 ALA HB H 0.775 0.003 1 118 19 19 ALA N N 120.287 0.000 1 119 20 20 HIS H H 6.618 0.002 1 120 20 20 HIS HA H 2.573 0.003 1 121 20 20 HIS HB2 H 1.046 0.004 1 122 20 20 HIS HB3 H 1.424 0.005 1 123 20 20 HIS HD1 H 8.255 0.003 1 124 20 20 HIS HD2 H 1.000 0.003 1 125 20 20 HIS HE1 H 1.096 0.005 1 126 20 20 HIS N N 116.668 0.000 1 127 20 20 HIS ND1 N 161.858 0.000 1 128 21 21 GLN H H 7.026 0.004 1 129 21 21 GLN HA H 4.026 0.005 1 130 21 21 GLN HB2 H 1.691 0.003 1 131 21 21 GLN HB3 H 1.480 0.004 1 132 21 21 GLN HG2 H 0.544 0.003 1 133 21 21 GLN HE21 H 2.041 0.005 1 134 21 21 GLN HE22 H 5.082 0.004 1 135 21 21 GLN N N 117.664 0.000 1 136 21 21 GLN NE2 N 106.875 0.004 1 137 22 22 LYS H H 6.749 0.007 1 138 22 22 LYS HA H 4.013 0.003 1 139 22 22 LYS HB2 H 1.575 0.004 1 140 22 22 LYS HB3 H 1.658 0.004 1 141 22 22 LYS HG2 H 1.246 0.005 1 142 22 22 LYS HG3 H 1.328 0.003 1 143 22 22 LYS HD2 H 1.499 0.002 1 144 22 22 LYS HE2 H 2.763 0.006 1 145 22 22 LYS N N 115.540 0.000 1 146 23 23 ALA H H 7.009 0.005 1 147 23 23 ALA HA H 4.246 0.003 1 148 23 23 ALA HB H 1.240 0.003 1 149 23 23 ALA N N 120.162 0.000 1 150 24 24 VAL H H 8.228 0.004 1 151 24 24 VAL HA H 4.614 0.003 1 152 24 24 VAL HB H 2.632 0.003 1 153 24 24 VAL HG1 H 1.474 0.003 1 154 24 24 VAL HG2 H 1.199 0.002 1 155 24 24 VAL N N 120.084 0.000 1 156 25 25 PRO HA H 4.755 0.000 1 157 25 25 PRO HB2 H 2.169 0.004 1 158 25 25 PRO HB3 H 2.410 0.003 1 159 25 25 PRO HG2 H 2.107 0.003 1 160 25 25 PRO HD2 H 3.663 0.003 1 161 25 25 PRO HD3 H 3.890 0.002 1 162 26 26 ASP H H 7.790 0.002 1 163 26 26 ASP HA H 5.084 0.007 1 164 26 26 ASP HB2 H 2.795 0.010 1 165 26 26 ASP HB3 H 2.971 0.005 1 166 26 26 ASP N N 116.823 0.000 1 167 27 27 CYS H H 8.561 0.012 1 168 27 27 CYS HA H 4.955 0.048 1 169 27 27 CYS HB2 H 2.562 0.003 1 170 27 27 CYS HB3 H 2.452 0.008 1 171 27 27 CYS N N 123.015 0.000 1 172 28 28 LYS H H 8.139 0.002 1 173 28 28 LYS HA H 3.517 0.002 1 174 28 28 LYS HB2 H 1.252 0.003 1 175 28 28 LYS HB3 H 1.728 0.003 1 176 28 28 LYS HG2 H 1.622 0.003 1 177 28 28 LYS HG3 H 1.337 0.002 1 178 28 28 LYS HD2 H 1.647 0.003 1 179 28 28 LYS HE2 H 2.915 0.005 1 180 28 28 LYS N N 115.314 0.000 1 181 29 29 LYS H H 7.727 0.004 1 182 29 29 LYS HA H 4.081 0.003 1 183 29 29 LYS HB2 H 1.916 0.001 1 184 29 29 LYS HB3 H 2.158 0.005 1 185 29 29 LYS HG2 H 1.822 0.000 1 186 29 29 LYS HG3 H 2.234 0.005 1 187 29 29 LYS HD2 H 2.006 0.003 1 188 29 29 LYS HD3 H 2.077 0.002 1 189 29 29 LYS N N 118.227 0.000 1 190 30 30 CYS H H 6.391 0.004 1 191 30 30 CYS HA H 4.716 0.002 1 192 30 30 CYS HB2 H 1.105 0.004 1 193 30 30 CYS HB3 H 2.203 0.002 1 194 30 30 CYS N N 111.351 0.000 1 195 31 31 HIS H H 7.187 0.002 1 196 31 31 HIS HA H 3.143 0.005 1 197 31 31 HIS HB2 H 0.923 0.010 1 198 31 31 HIS HB3 H 0.861 0.005 1 199 31 31 HIS HD1 H 8.429 0.003 1 200 31 31 HIS HD2 H 0.446 0.021 1 201 31 31 HIS HE1 H 1.310 0.002 1 202 31 31 HIS N N 118.380 0.000 1 203 31 31 HIS ND1 N 163.742 0.000 1 204 32 32 GLU H H 7.993 0.004 1 205 32 32 GLU HA H 3.742 0.003 1 206 32 32 GLU HB2 H 1.753 0.005 1 207 32 32 GLU HB3 H 1.843 0.028 1 208 32 32 GLU HG2 H 2.076 0.004 1 209 32 32 GLU N N 125.425 0.000 1 210 33 33 LYS H H 8.269 0.003 1 211 33 33 LYS HA H 4.238 0.004 1 212 33 33 LYS HB2 H 1.446 0.005 1 213 33 33 LYS HB3 H 1.891 0.003 1 214 33 33 LYS HG2 H 1.198 0.002 1 215 33 33 LYS HG3 H 1.311 0.002 1 216 33 33 LYS HD2 H 1.534 0.002 1 217 33 33 LYS HE2 H 2.869 0.002 1 218 33 33 LYS N N 114.958 0.000 1 219 34 34 GLY H H 6.687 0.004 1 220 34 34 GLY HA2 H 4.031 0.007 1 221 34 34 GLY HA3 H 3.356 0.005 1 222 34 34 GLY N N 107.549 0.000 1 223 35 35 PRO HA H 0.774 0.005 1 224 35 35 PRO HB2 H 1.651 0.001 1 225 35 35 PRO HB3 H 1.669 0.001 1 226 35 35 PRO HG2 H 1.169 0.006 1 227 35 35 PRO HG3 H 2.054 0.002 1 228 35 35 PRO HD2 H 3.115 0.005 1 229 35 35 PRO HD3 H 3.215 0.006 1 230 36 36 GLY H H 3.990 0.004 1 231 36 36 GLY HA2 H 3.992 0.003 1 232 36 36 GLY HA3 H 3.276 0.013 1 233 36 36 GLY N N 108.941 0.000 1 234 37 37 LYS H H 7.939 0.002 1 235 37 37 LYS HA H 4.080 0.003 1 236 37 37 LYS HB2 H 1.681 0.004 1 237 37 37 LYS HG2 H 1.596 0.005 1 238 37 37 LYS HG3 H 1.759 0.004 1 239 37 37 LYS N N 117.153 0.000 1 240 38 38 ILE H H 10.189 0.005 1 241 38 38 ILE HA H 3.731 0.004 1 242 38 38 ILE HB H 1.593 0.004 1 243 38 38 ILE HG12 H -0.216 0.003 1 244 38 38 ILE HG13 H 0.625 0.004 1 245 38 38 ILE HG2 H 0.849 0.003 1 246 38 38 ILE HD1 H -0.560 0.003 1 247 38 38 ILE N N 128.347 0.000 1 248 39 39 GLU H H 8.648 0.002 1 249 39 39 GLU HA H 4.091 0.002 1 250 39 39 GLU HB2 H 1.910 0.005 1 251 39 39 GLU HG2 H 2.206 0.003 1 252 39 39 GLU N N 130.732 0.000 1 253 40 40 GLY H H 9.180 0.003 1 254 40 40 GLY HA2 H 4.110 0.023 1 255 40 40 GLY HA3 H 3.831 0.002 1 256 40 40 GLY N N 113.178 0.000 1 257 41 41 PHE H H 8.009 0.003 1 258 41 41 PHE HA H 4.484 0.005 1 259 41 41 PHE HB2 H 3.326 0.003 1 260 41 41 PHE HB3 H 3.372 0.003 1 261 41 41 PHE HD1 H 7.751 0.002 1 262 41 41 PHE HE1 H 8.155 0.004 1 263 41 41 PHE HZ H 8.434 0.003 1 264 41 41 PHE N N 121.641 0.000 1 265 42 42 GLY H H 5.985 0.001 1 266 42 42 GLY HA2 H 1.795 0.001 1 267 42 42 GLY HA3 H 4.330 0.005 1 268 42 42 GLY N N 114.323 0.000 1 269 43 43 LYS H H 8.990 0.004 1 270 43 43 LYS HA H 2.366 0.003 1 271 43 43 LYS HB2 H 1.376 0.004 1 272 43 43 LYS HB3 H 1.224 0.005 1 273 43 43 LYS HG2 H -1.292 0.005 1 274 43 43 LYS HG3 H 1.538 0.003 1 275 43 43 LYS HD2 H 1.281 0.003 1 276 43 43 LYS HD3 H -0.517 0.004 1 277 43 43 LYS HE2 H 2.227 0.007 1 278 43 43 LYS HE3 H 2.309 0.005 1 279 43 43 LYS N N 122.849 0.000 1 280 44 44 GLU H H 8.112 0.003 1 281 44 44 GLU HA H 3.154 0.004 1 282 44 44 GLU HB2 H 1.650 0.003 1 283 44 44 GLU HB3 H 1.701 0.002 1 284 44 44 GLU HG2 H 1.986 0.003 1 285 44 44 GLU HG3 H 2.033 0.004 1 286 44 44 GLU N N 115.299 0.000 1 287 45 45 MET H H 7.584 0.002 1 288 45 45 MET HA H 3.998 0.003 1 289 45 45 MET HB2 H 2.490 0.002 1 290 45 45 MET HB3 H 1.793 0.006 1 291 45 45 MET HG2 H 2.659 0.002 1 292 45 45 MET N N 117.944 0.000 1 293 46 46 ALA H H 7.902 0.003 1 294 46 46 ALA HA H 4.186 0.003 1 295 46 46 ALA HB H 0.902 0.003 1 296 46 46 ALA N N 121.955 0.000 1 297 47 47 HIS H H 7.104 0.003 1 298 47 47 HIS HA H 2.787 0.006 1 299 47 47 HIS HB2 H 1.453 0.005 1 300 47 47 HIS HB3 H 1.571 0.004 1 301 47 47 HIS HD1 H 9.473 0.003 1 302 47 47 HIS HD2 H 0.723 0.003 1 303 47 47 HIS N N 113.351 0.000 1 304 47 47 HIS ND1 N 164.618 0.000 1 305 48 48 GLY H H 6.696 0.004 1 306 48 48 GLY HA2 H 4.060 0.007 1 307 48 48 GLY HA3 H 3.384 0.006 1 308 48 48 GLY N N 109.160 0.000 1 309 49 49 LYS H H 8.734 0.003 1 310 49 49 LYS HA H 3.761 0.003 1 311 49 49 LYS HB2 H 1.895 0.004 1 312 49 49 LYS HG2 H 1.490 0.004 1 313 49 49 LYS HD2 H 1.665 0.001 1 314 49 49 LYS N N 124.625 0.000 1 315 50 50 GLY H H 8.456 0.004 1 316 50 50 GLY HA2 H 4.448 0.008 1 317 50 50 GLY HA3 H 3.865 0.003 1 318 50 50 GLY N N 105.576 0.000 1 319 51 51 CYS H H 6.733 0.004 1 320 51 51 CYS HA H 5.596 0.003 1 321 51 51 CYS HB2 H 3.674 0.008 1 322 51 51 CYS HB3 H 2.658 0.004 1 323 51 51 CYS N N 111.492 0.000 1 324 52 52 LYS H H 7.982 0.002 1 325 52 52 LYS HA H 2.538 0.005 1 326 52 52 LYS HB2 H 1.311 0.004 1 327 52 52 LYS HG2 H 1.064 0.002 1 328 52 52 LYS HG3 H 1.101 0.005 1 329 52 52 LYS N N 120.106 0.000 1 330 53 53 GLY H H 8.436 0.004 1 331 53 53 GLY HA2 H 3.440 0.085 1 332 53 53 GLY HA3 H 3.547 0.086 1 333 53 53 GLY N N 102.100 0.000 1 334 54 54 CYS H H 6.596 0.004 1 335 54 54 CYS HA H 4.416 0.004 1 336 54 54 CYS HB2 H 2.401 0.002 1 337 54 54 CYS HB3 H 3.640 0.006 1 338 54 54 CYS N N 121.145 0.000 1 339 55 55 HIS H H 5.393 0.004 1 340 55 55 HIS HA H 3.725 0.003 1 341 55 55 HIS HB2 H 1.620 0.003 1 342 55 55 HIS HB3 H 1.388 0.006 1 343 55 55 HIS HD1 H 9.478 0.004 1 344 55 55 HIS HD2 H 0.980 0.003 1 345 55 55 HIS HE1 H 1.506 0.006 1 346 55 55 HIS N N 117.698 0.000 1 347 55 55 HIS ND1 N 164.667 0.000 1 348 56 56 GLU H H 8.000 0.003 1 349 56 56 GLU HA H 3.653 0.003 1 350 56 56 GLU HB2 H 1.960 0.004 1 351 56 56 GLU HB3 H 1.792 0.007 1 352 56 56 GLU HG2 H 1.873 0.002 1 353 56 56 GLU HG3 H 2.111 0.002 1 354 56 56 GLU N N 117.010 0.000 1 355 57 57 GLU H H 7.584 0.003 1 356 57 57 GLU HA H 4.032 0.002 1 357 57 57 GLU HB2 H 2.214 0.002 1 358 57 57 GLU HG2 H 2.331 0.002 1 359 57 57 GLU HG3 H 2.400 0.002 1 360 57 57 GLU N N 120.653 0.000 1 361 58 58 MET H H 8.807 0.002 1 362 58 58 MET HA H 4.404 0.006 1 363 58 58 MET HB2 H 2.281 0.004 1 364 58 58 MET HB3 H 2.405 0.006 1 365 58 58 MET HG2 H 3.003 0.008 1 366 58 58 MET HG3 H 3.426 0.003 1 367 58 58 MET HE H 2.647 0.001 1 368 58 58 MET N N 115.249 0.000 1 369 59 59 LYS H H 7.700 0.003 1 370 59 59 LYS HA H 3.736 0.003 1 371 59 59 LYS HB2 H 2.173 0.005 1 372 59 59 LYS HB3 H 1.393 0.005 1 373 59 59 LYS HG2 H 1.353 0.005 1 374 59 59 LYS HD2 H 1.963 0.004 1 375 59 59 LYS N N 114.434 0.000 1 376 60 60 LYS H H 7.631 0.004 1 377 60 60 LYS HA H 4.315 0.003 1 378 60 60 LYS HB2 H 1.686 0.006 1 379 60 60 LYS HB3 H 2.099 0.005 1 380 60 60 LYS HG2 H 1.650 0.003 1 381 60 60 LYS HD2 H 1.956 0.001 1 382 60 60 LYS HE2 H 3.287 0.001 1 383 60 60 LYS N N 118.674 0.000 1 384 61 61 GLY H H 7.600 0.006 1 385 61 61 GLY HA2 H 2.622 0.007 1 386 61 61 GLY HA3 H 1.314 0.004 1 387 61 61 GLY N N 104.053 0.000 1 388 62 62 PRO HA H 3.968 0.005 1 389 62 62 PRO HB2 H 1.966 0.004 1 390 62 62 PRO HG2 H 0.917 0.003 1 391 62 62 PRO HG3 H 1.803 0.004 1 392 62 62 PRO HD2 H -0.905 0.004 1 393 62 62 PRO HD3 H 2.420 0.003 1 394 63 63 THR H H 8.296 0.005 1 395 63 63 THR HA H 4.411 0.005 1 396 63 63 THR HB H 4.247 0.002 1 397 63 63 THR HG2 H 0.694 0.003 1 398 63 63 THR N N 108.819 0.000 1 399 64 64 LYS H H 8.449 0.003 1 400 64 64 LYS HA H 5.172 0.002 1 401 64 64 LYS HB2 H 1.688 0.005 1 402 64 64 LYS HB3 H 2.148 0.004 1 403 64 64 LYS HG2 H 1.544 0.006 1 404 64 64 LYS HG3 H 1.578 0.004 1 405 64 64 LYS HD2 H 1.686 0.005 1 406 64 64 LYS N N 124.202 0.000 1 407 65 65 CYS H H 8.751 0.006 1 408 65 65 CYS HA H 4.840 0.010 1 409 65 65 CYS HB2 H 2.743 0.007 1 410 65 65 CYS HB3 H 2.852 0.008 1 411 65 65 CYS N N 117.905 0.000 1 412 66 66 GLY H H 8.859 0.003 1 413 66 66 GLY HA2 H 3.950 0.002 1 414 66 66 GLY HA3 H 3.524 0.004 1 415 66 66 GLY N N 101.931 0.000 1 416 67 67 GLU H H 7.711 0.004 1 417 67 67 GLU HA H 4.173 0.003 1 418 67 67 GLU HB2 H 2.399 0.005 1 419 67 67 GLU HB3 H 2.302 0.004 1 420 67 67 GLU HG2 H 2.138 0.005 1 421 67 67 GLU HG3 H 2.225 0.004 1 422 67 67 GLU N N 116.570 0.000 1 423 68 68 CYS H H 6.445 0.004 1 424 68 68 CYS HA H 4.682 0.004 1 425 68 68 CYS HB2 H 1.359 0.003 1 426 68 68 CYS HB3 H 2.135 0.004 1 427 68 68 CYS N N 114.622 0.000 1 428 69 69 HIS H H 6.882 0.003 1 429 69 69 HIS HA H 2.758 0.004 1 430 69 69 HIS HB2 H 1.252 0.004 1 431 69 69 HIS HB3 H 1.034 0.005 1 432 69 69 HIS HD1 H 9.066 0.005 1 433 69 69 HIS HD2 H 0.770 0.003 1 434 69 69 HIS HE1 H 0.942 0.002 1 435 69 69 HIS N N 117.976 0.000 1 436 69 69 HIS ND1 N 166.650 0.000 1 437 70 70 LYS H H 7.073 0.005 1 438 70 70 LYS HA H 4.241 0.003 1 439 70 70 LYS HB2 H 1.640 0.005 1 440 70 70 LYS HG2 H 1.145 0.012 1 441 70 70 LYS HG3 H 1.166 0.008 1 442 70 70 LYS HD2 H 1.522 0.048 1 443 70 70 LYS HE2 H 2.953 0.003 1 444 70 70 LYS N N 123.658 0.000 1 445 71 71 LYS H H 7.857 0.002 1 446 71 71 LYS HA H 3.937 0.003 1 447 71 71 LYS HB2 H 1.523 0.005 1 448 71 71 LYS HB3 H 1.635 0.004 1 449 71 71 LYS HG2 H 1.223 0.003 1 450 71 71 LYS N N 128.299 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _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 HA62 H 3.448 0.003 1 2 130 1 HEM HA63 H 4.240 0.005 1 3 130 1 HEM HA72 H 3.912 0.008 1 4 130 1 HEM HA73 H 3.927 0.003 1 5 130 1 HEM HAM H 9.446 0.003 1 6 130 1 HEM HB62 H 2.474 0.004 1 7 130 1 HEM HB63 H 3.065 0.003 1 8 130 1 HEM HB72 H 2.809 0.001 1 9 130 1 HEM HB73 H 2.922 0.007 1 10 130 1 HEM HBM H 8.879 0.002 1 11 130 1 HEM HDM H 9.449 0.001 1 12 130 1 HEM HGM H 9.235 0.002 1 13 130 1 HEM HT2A H 6.119 0.003 1 14 130 1 HEM HT4A H 6.063 0.004 1 15 130 1 HEM CMB H 3.525 0.002 1 16 130 1 HEM CMC H 3.384 0.002 1 17 130 1 HEM CMD H 2.813 0.004 1 18 130 1 HEM CMA H 3.295 0.004 1 19 130 1 HEM CBB H 2.126 0.001 1 20 130 1 HEM CBC H 1.388 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' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _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 HA62 H 3.773 0.006 1 2 154 1 HEM HA63 H 4.130 0.005 1 3 154 1 HEM HA72 H 4.117 0.000 1 4 154 1 HEM HA73 H 4.153 0.005 1 5 154 1 HEM HAM H 10.583 0.001 1 6 154 1 HEM HB62 H 2.849 0.003 1 7 154 1 HEM HB63 H 2.977 0.002 1 8 154 1 HEM HB72 H 3.242 0.003 1 9 154 1 HEM HBM H 9.737 0.002 1 10 154 1 HEM HDM H 9.927 0.002 1 11 154 1 HEM HGM H 9.420 0.001 1 12 154 1 HEM HT2A H 7.292 0.003 1 13 154 1 HEM HT4A H 6.518 0.002 1 14 154 1 HEM CMB H 4.361 0.002 1 15 154 1 HEM CMC H 4.087 0.002 1 16 154 1 HEM CMD H 3.431 0.003 1 17 154 1 HEM CMA H 3.767 0.003 1 18 154 1 HEM CBB H 2.943 0.002 1 19 154 1 HEM CBC H 2.872 0.005 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _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 HA62 H 3.872 0.003 1 2 168 1 HEM HA63 H 4.192 0.003 1 3 168 1 HEM HA72 H 4.444 0.002 1 4 168 1 HEM HA73 H 3.970 0.004 1 5 168 1 HEM HAM H 8.987 0.002 1 6 168 1 HEM HB62 H 3.119 0.003 1 7 168 1 HEM HB63 H 3.723 0.003 1 8 168 1 HEM HB72 H 3.111 0.004 1 9 168 1 HEM HB73 H 3.474 0.002 1 10 168 1 HEM HBM H 9.322 0.002 1 11 168 1 HEM HDM H 9.363 0.002 1 12 168 1 HEM HGM H 9.466 0.005 1 13 168 1 HEM HT2A H 6.006 0.003 1 14 168 1 HEM HT4A H 6.237 0.002 1 15 168 1 HEM CMB H 3.588 0.002 1 16 168 1 HEM CMC H 2.977 0.005 1 17 168 1 HEM CMD H 3.983 0.003 1 18 168 1 HEM CMA H 3.317 0.003 1 19 168 1 HEM CBB H 2.030 0.002 1 20 168 1 HEM CBC H 1.491 0.007 1 stop_ save_