data_5304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Mono-heme Ferrocytochrome c from Shewanella putrefaciens and Structural Analysis of Sequence-similar Proteins: Functional Implications ; _BMRB_accession_number 5304 _BMRB_flat_file_name bmr5304.str _Entry_type original _Submission_date 2002-02-25 _Accession_date 2002-02-25 _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 Bartalesi I. . . 2 Bertini I. . . 3 Hajieva P. . . 4 Rosato A. . . 5 Vasos P. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 453 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-13 original author . stop_ _Original_release_date 2002-06-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Monoheme Ferrocytochrome c from Shewanella putrefaciens and Structural Analysis of Sequence-similar Proteins: Functional Implications ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21952326 _PubMed_ID 11955059 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bartalesi I. . . 2 Bertini I. . . 3 Hajieva P. . . 4 Rosato A. . . 5 Vasos P. R. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 41 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5112 _Page_last 5119 _Year 2002 _Details . loop_ _Keyword 'haem protein' ferrocytochrome 'electron transport' 'gram negative' bacteria 'ScyA Shewanella Putrefaciens' 'mono haem' all-alpha stop_ save_ ################################## # Molecular system description # ################################## save_system_ScyA _Saveframe_category molecular_system _Mol_system_name 'mono-heme c-type cytochrome ScyA' _Abbreviation_common ScyA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mono-heme c-type cytochrome ScyA' $ScyA 'HEME C' $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic yes _System_thiol_state 'disulfide bound and free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ScyA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ScyA _Abbreviation_common ScyA _Molecular_mass . _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; ADLQDAEAIYNKACTVCHSM GVAGAPKSHNTADWEPRLAK GVDNLVKSVKTGLNAMPPGG MCTDCTDEDYKAAIEFMSKA K ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 ALA 2 -2 ASP 3 -1 LEU 4 1 GLN 5 2 ASP 6 3 ALA 7 4 GLU 8 5 ALA 9 6 ILE 10 7 TYR 11 8 ASN 12 9 LYS 13 10 ALA 14 11 CYS 15 12 THR 16 13 VAL 17 14 CYS 18 15 HIS 19 16 SER 20 17 MET 21 18 GLY 22 19 VAL 23 20 ALA 24 21 GLY 25 22 ALA 26 23 PRO 27 24 LYS 28 25 SER 29 26 HIS 30 27 ASN 31 28 THR 32 29 ALA 33 30 ASP 34 31 TRP 35 32 GLU 36 33 PRO 37 34 ARG 38 35 LEU 39 36 ALA 40 37 LYS 41 38 GLY 42 39 VAL 43 40 ASP 44 41 ASN 45 42 LEU 46 43 VAL 47 44 LYS 48 45 SER 49 46 VAL 50 47 LYS 51 48 THR 52 49 GLY 53 50 LEU 54 51 ASN 55 52 ALA 56 53 MET 57 54 PRO 58 55 PRO 59 56 GLY 60 57 GLY 61 58 MET 62 59 CYS 63 60 THR 64 61 ASP 65 62 CYS 66 63 THR 67 64 ASP 68 65 GLU 69 66 ASP 70 67 TYR 71 68 LYS 72 69 ALA 73 70 ALA 74 71 ILE 75 72 GLU 76 73 PHE 77 74 MET 78 75 SER 79 76 LYS 80 77 ALA 81 78 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 REF NP_715904 'cytochrome c [Shewanella oneidensis MR-1]' 96.30 99 100.00 100.00 6.65e-40 GenBank AAN53349 'cytochrome c [Shewanella oneidensis MR-1]' 96.30 99 100.00 100.00 6.65e-40 GenBank AAC02692 'mono-heme c-type cytochrome ScyA [Shewanella putrefaciens]' 96.30 99 100.00 100.00 6.65e-40 PDB 1KX7 'Family Of 30 Conformers Of A Mono-Heme Ferrocytochrome C From Shewanella Putrefaciens Solved By Nmr' 100.00 81 100.00 100.00 8.47e-41 PDB 1KX2 'Minimized Average Structure Of A Mono-Heme Ferrocytochrome C From Shewanella Putrefaciens' 100.00 81 100.00 100.00 8.47e-41 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _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 Fri Jun 10 14:10:54 2011 ; 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 $ScyA 'Shewanella putrefaciens' 24 Bacteria . Shewanella putrefaciens 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 $ScyA '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 $ScyA 1.5 mM [U-15N] $HEM 1.5 mM . 'phosphate buffer' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert, P., Mumenthaler, C., Wuthrich, K.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6 loop_ _Task refinement stop_ _Details Case save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_15N-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _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 7.0 . na temperature 298 . K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label TMS H 1 'methyl protons' ppm 0.0 . direct . . . 1.000000000 $entry_citation $entry_citation TMS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_ _Experiment_label '3D 15N-separated NOESY' '3D 15N-separated TOCSY' '2D NOESY' '2D TOCSY' HNHA HNHB 15N-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'mono-heme c-type cytochrome ScyA' _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 . 2 ASP N N 107.60 0.1 1 2 . 2 ASP H H 8.28 0.01 1 3 . 2 ASP HA H 4.59 0.01 1 4 . 2 ASP HB2 H 2.52 0.01 2 5 . 2 ASP HB3 H 2.36 0.01 2 6 . 3 LEU N N 122.37 0.1 1 7 . 3 LEU H H 8.28 0.01 1 8 . 3 LEU HA H 4.26 0.01 1 9 . 3 LEU HB2 H 1.59 0.01 2 10 . 3 LEU HB3 H 1.55 0.01 2 11 . 3 LEU HG H 4.74 0.01 1 12 . 3 LEU HD1 H 0.86 0.01 2 13 . 3 LEU HD2 H 0.80 0.01 2 14 . 4 GLN N N 121.41 0.1 1 15 . 4 GLN H H 8.54 0.01 1 16 . 4 GLN HA H 4.18 0.01 1 17 . 4 GLN HB2 H 1.97 0.01 2 18 . 4 GLN HB3 H 1.88 0.01 2 19 . 4 GLN HG2 H 2.36 0.01 2 20 . 4 GLN HG3 H 2.17 0.01 2 21 . 4 GLN HE21 H 7.39 0.01 2 22 . 4 GLN HE22 H 6.52 0.01 2 23 . 4 GLN NE2 N 112.09 0.1 1 24 . 5 ASP N N 121.41 0.1 1 25 . 5 ASP H H 8.25 0.01 1 26 . 5 ASP HA H 4.41 0.01 1 27 . 5 ASP HB2 H 2.66 0.01 2 28 . 5 ASP HB3 H 2.65 0.01 2 29 . 6 ALA N N 124.30 0.1 1 30 . 6 ALA H H 8.34 0.01 1 31 . 6 ALA HA H 3.74 0.01 1 32 . 6 ALA HB H 1.23 0.01 1 33 . 7 GLU N N 116.27 0.1 1 34 . 7 GLU H H 7.86 0.01 1 35 . 7 GLU HA H 2.83 0.01 1 36 . 7 GLU HB2 H 1.73 0.01 2 37 . 7 GLU HB3 H 1.46 0.01 2 38 . 7 GLU HG2 H 2.65 0.01 2 39 . 7 GLU HG3 H 2.04 0.01 2 40 . 8 ALA N N 121.09 0.1 1 41 . 8 ALA H H 7.55 0.01 1 42 . 8 ALA HA H 4.08 0.01 1 43 . 8 ALA HB H 1.49 0.01 1 44 . 9 ILE N N 118.84 0.1 1 45 . 9 ILE H H 7.74 0.01 1 46 . 9 ILE HA H 3.58 0.01 1 47 . 9 ILE HB H 2.07 0.01 1 48 . 9 ILE HG12 H 1.04 0.01 1 49 . 9 ILE HG13 H 1.04 0.01 1 50 . 9 ILE HG2 H 2.15 0.01 1 51 . 9 ILE HD1 H 1.19 0.01 1 52 . 10 TYR N N 118.84 0.1 1 53 . 10 TYR H H 8.30 0.01 1 54 . 10 TYR HA H 3.85 0.01 1 55 . 10 TYR HB2 H 2.99 0.01 2 56 . 10 TYR HB3 H 2.80 0.01 2 57 . 10 TYR HD1 H 6.91 0.01 1 58 . 10 TYR HD2 H 6.91 0.01 1 59 . 11 ASN N N 114.99 0.1 1 60 . 11 ASN H H 8.79 0.01 1 61 . 11 ASN HA H 4.20 0.01 1 62 . 11 ASN HB2 H 2.72 0.01 2 63 . 11 ASN HB3 H 2.83 0.01 2 64 . 11 ASN HD21 H 7.49 0.01 1 65 . 11 ASN HD22 H 7.00 0.01 1 66 . 11 ASN ND2 N 111.13 0.1 1 67 . 12 LYS N N 115.95 0.1 1 68 . 12 LYS H H 7.68 0.01 1 69 . 12 LYS HA H 4.60 0.01 1 70 . 12 LYS HB2 H 2.18 0.01 2 71 . 12 LYS HB3 H 1.81 0.01 2 72 . 12 LYS HG2 H 1.38 0.01 1 73 . 12 LYS HG3 H 1.38 0.01 1 74 . 12 LYS HD2 H 1.65 0.01 1 75 . 12 LYS HD3 H 1.65 0.01 1 76 . 12 LYS HE2 H 2.07 0.01 1 77 . 12 LYS HE3 H 2.07 0.01 1 78 . 13 ALA N N 123.02 0.1 1 79 . 13 ALA H H 7.80 0.01 1 80 . 13 ALA HA H 5.04 0.01 1 81 . 13 ALA HB H 2.00 0.01 1 82 . 14 CYS N N 114.34 0.1 1 83 . 14 CYS H H 8.30 0.01 1 84 . 14 CYS HA H 5.27 0.01 1 85 . 14 CYS HB2 H 2.47 0.01 2 86 . 14 CYS HB3 H 2.35 0.01 2 87 . 15 THR N N 113.38 0.1 1 88 . 15 THR H H 8.46 0.01 1 89 . 15 THR HA H 3.15 0.01 1 90 . 15 THR HB H 2.91 0.01 1 91 . 15 THR HG2 H 0.93 0.01 1 92 . 16 VAL N N 118.20 0.1 1 93 . 16 VAL H H 7.24 0.01 1 94 . 16 VAL HA H 3.78 0.01 1 95 . 16 VAL HB H 2.51 0.01 1 96 . 16 VAL HG1 H 1.28 0.01 1 97 . 16 VAL HG2 H 1.36 0.01 1 98 . 17 CYS N N 111.77 0.1 1 99 . 17 CYS H H 6.27 0.01 1 100 . 17 CYS HA H 4.66 0.01 1 101 . 17 CYS HB2 H 2.53 0.01 2 102 . 17 CYS HB3 H 1.21 0.01 2 103 . 18 HIS N N 114.02 0.1 1 104 . 18 HIS H H 6.97 0.01 1 105 . 18 HIS HA H 2.39 0.01 1 106 . 18 HIS HB2 H 1.28 0.01 2 107 . 18 HIS HB3 H 1.90 0.01 2 108 . 18 HIS HD1 H 10.19 0.01 3 109 . 18 HIS HD2 H 0.87 0.01 2 110 . 18 HIS HE1 H 0.00 0.01 1 111 . 18 HIS HE2 H 10.19 0.01 1 112 . 19 SER N N 115.63 0.1 1 113 . 19 SER H H 7.56 0.01 1 114 . 19 SER HA H 3.92 0.01 1 115 . 19 SER HB2 H 2.89 0.01 2 116 . 19 SER HB3 H 4.00 0.01 2 117 . 20 MET N N 113.06 0.1 1 118 . 20 MET H H 7.62 0.01 1 119 . 20 MET HA H 4.51 0.01 1 120 . 20 MET HB2 H 1.98 0.01 2 121 . 20 MET HB3 H 1.67 0.01 2 122 . 20 MET HG2 H 2.46 0.01 2 123 . 20 MET HG3 H 2.28 0.01 2 124 . 21 GLY N N 108.88 0.1 1 125 . 21 GLY H H 6.85 0.01 1 126 . 21 GLY HA2 H 3.56 0.01 2 127 . 21 GLY HA3 H 3.48 0.01 2 128 . 22 VAL N N 122.37 0.1 1 129 . 22 VAL H H 7.62 0.01 1 130 . 22 VAL HA H 3.58 0.01 1 131 . 22 VAL HB H 1.91 0.01 1 132 . 22 VAL HG1 H 1.23 0.01 1 133 . 22 VAL HG2 H 1.12 0.01 1 134 . 23 ALA N N 155.14 0.1 1 135 . 23 ALA H H 9.05 0.01 1 136 . 23 ALA HA H 4.09 0.01 1 137 . 23 ALA HB H 1.71 0.01 1 138 . 24 GLY N N 102.14 0.1 1 139 . 24 GLY H H 7.71 0.01 1 140 . 24 GLY HA2 H 4.21 0.01 2 141 . 24 GLY HA3 H 3.47 0.01 2 142 . 25 ALA N N 125.59 0.1 1 143 . 25 ALA H H 7.41 0.01 1 144 . 25 ALA HA H 3.22 0.01 1 145 . 25 ALA HB H -1.39 0.01 1 146 . 26 PRO HA H 3.49 0.01 1 147 . 26 PRO HB2 H 0.72 0.01 2 148 . 26 PRO HB3 H -0.62 0.01 2 149 . 26 PRO HG2 H 0.61 0.01 2 150 . 26 PRO HG3 H -0.01 0.01 2 151 . 26 PRO HD2 H 2.17 0.01 1 152 . 26 PRO HD3 H 2.17 0.01 1 153 . 27 LYS N N 127.83 0.1 1 154 . 27 LYS H H 9.16 0.01 1 155 . 27 LYS HA H 3.88 0.01 1 156 . 27 LYS HB2 H 1.41 0.01 2 157 . 27 LYS HB3 H 1.32 0.01 2 158 . 27 LYS HG2 H 0.75 0.01 1 159 . 27 LYS HG3 H 0.75 0.01 1 160 . 27 LYS HD2 H 1.21 0.01 1 161 . 27 LYS HD3 H 1.21 0.01 1 162 . 28 SER N N 126.55 0.1 1 163 . 28 SER H H 8.01 0.01 1 164 . 28 SER HA H 3.31 0.01 1 165 . 28 SER HB2 H 2.86 0.01 2 166 . 28 SER HB3 H 2.74 0.01 2 167 . 29 HIS N N 117.88 0.1 1 168 . 29 HIS H H 9.38 0.01 1 169 . 29 HIS HA H 3.68 0.01 1 170 . 29 HIS HB2 H 3.05 0.01 2 171 . 29 HIS HB3 H 3.22 0.01 2 172 . 29 HIS HD2 H 6.48 0.01 2 173 . 30 ASN N N 118.20 0.1 1 174 . 30 ASN H H 7.74 0.01 1 175 . 30 ASN HA H 4.82 0.01 1 176 . 30 ASN HB2 H 2.14 0.01 2 177 . 30 ASN HB3 H 3.13 0.01 2 178 . 30 ASN HD21 H 7.27 0.01 1 179 . 30 ASN HD22 H 6.71 0.01 1 180 . 30 ASN ND2 N 111.45 0.1 1 181 . 31 THR N N 119.48 0.1 1 182 . 31 THR H H 8.41 0.01 1 183 . 31 THR HA H 3.83 0.01 1 184 . 31 THR HB H 4.19 0.01 1 185 . 31 THR HG2 H 1.21 0.01 1 186 . 32 ALA N N 124.30 0.1 1 187 . 32 ALA H H 8.06 0.01 1 188 . 32 ALA HA H 4.19 0.01 1 189 . 32 ALA HB H 1.39 0.01 1 190 . 33 ASP N N 116.91 0.1 1 191 . 33 ASP H H 7.89 0.01 1 192 . 33 ASP HA H 4.20 0.01 1 193 . 33 ASP HB2 H 2.58 0.01 2 194 . 33 ASP HB3 H 1.86 0.01 2 195 . 34 TRP N N 115.63 0.1 1 196 . 34 TRP H H 7.54 0.01 1 197 . 34 TRP HA H 4.09 0.01 1 198 . 34 TRP HB2 H 3.14 0.01 2 199 . 34 TRP HB3 H 2.85 0.01 2 200 . 34 TRP HD1 H 7.42 0.01 1 201 . 34 TRP HE1 H 10.15 0.01 1 202 . 34 TRP HE3 H 7.34 0.01 1 203 . 34 TRP HZ2 H 7.17 0.01 1 204 . 34 TRP HZ3 H 5.6 0.01 1 205 . 34 TRP HH2 H 5.91 0.01 1 206 . 34 TRP NE1 N 131.37 0.1 1 207 . 35 GLU N N 123.66 0.1 1 208 . 35 GLU H H 8.45 0.01 1 209 . 35 GLU HA H 4.19 0.01 1 210 . 35 GLU HB2 H 2.24 0.01 2 211 . 35 GLU HB3 H 2.17 0.01 2 212 . 35 GLU HG2 H 3.76 0.01 2 213 . 35 GLU HG3 H 3.67 0.01 2 214 . 36 PRO HA H 4.50 0.01 1 215 . 36 PRO HD2 H 3.76 0.01 1 216 . 36 PRO HD3 H 3.76 0.01 1 217 . 37 ARG N N 114.34 0.1 1 218 . 37 ARG H H 7.05 0.01 1 219 . 37 ARG HA H 4.32 0.01 1 220 . 37 ARG HB2 H 2.42 0.01 2 221 . 37 ARG HB3 H 2.24 0.01 2 222 . 37 ARG HG2 H 1.89 0.01 1 223 . 37 ARG HG3 H 1.89 0.01 1 224 . 37 ARG HD2 H 3.45 0.01 1 225 . 37 ARG HD3 H 3.45 0.01 1 226 . 38 LEU N N 118.20 0.1 1 227 . 38 LEU H H 8.84 0.01 1 228 . 38 LEU HA H 4.07 0.01 1 229 . 38 LEU HB2 H 1.56 0.01 2 230 . 38 LEU HB3 H 1.99 0.01 2 231 . 38 LEU HG H 1.22 0.01 1 232 . 38 LEU HD1 H 0.87 0.01 2 233 . 38 LEU HD2 H 0.96 0.01 2 234 . 39 ALA N N 119.80 0.1 1 235 . 39 ALA H H 7.34 0.01 1 236 . 39 ALA HA H 4.16 0.01 1 237 . 39 ALA HB H 1.46 0.01 1 238 . 40 LYS N N 115.31 0.1 1 239 . 40 LYS H H 7.75 0.01 1 240 . 40 LYS HA H 4.20 0.01 1 241 . 40 LYS HB2 H 2.08 0.01 2 242 . 40 LYS HB3 H 1.98 0.01 2 243 . 40 LYS HG2 H 1.49 0.01 1 244 . 40 LYS HG3 H 1.49 0.01 1 245 . 40 LYS HD2 H 1.83 0.01 1 246 . 40 LYS HD3 H 1.83 0.01 1 247 . 40 LYS HE2 H 2.15 0.01 1 248 . 40 LYS HE3 H 2.15 0.01 1 249 . 41 GLY N N 106.63 0.1 1 250 . 41 GLY H H 7.66 0.01 1 251 . 41 GLY HA2 H 4.69 0.01 2 252 . 41 GLY HA3 H 3.80 0.01 2 253 . 42 VAL N N 125.26 0.1 1 254 . 42 VAL H H 8.93 0.01 1 255 . 42 VAL HA H 3.74 0.01 1 256 . 42 VAL HB H 2.16 0.01 1 257 . 42 VAL HG1 H 1.14 0.01 1 258 . 42 VAL HG2 H 1.03 0.01 1 259 . 43 ASP N N 118.84 0.1 1 260 . 43 ASP H H 8.68 0.01 1 261 . 43 ASP HA H 4.33 0.01 1 262 . 43 ASP HB2 H 2.59 0.01 2 263 . 43 ASP HB3 H 2.51 0.01 2 264 . 44 ASN N N 118.52 0.1 1 265 . 44 ASN H H 7.68 0.01 1 266 . 44 ASN HA H 4.48 0.01 1 267 . 44 ASN HB2 H 2.80 0.01 2 268 . 44 ASN HB3 H 2.65 0.01 2 269 . 44 ASN HD21 H 7.95 0.01 1 270 . 44 ASN HD22 H 7.14 0.01 1 271 . 44 ASN ND2 N 114.34 0.1 1 272 . 45 LEU N N 121.73 0.1 1 273 . 45 LEU H H 8.01 0.01 1 274 . 45 LEU HA H 4.33 0.01 1 275 . 45 LEU HB2 H 2.52 0.01 2 276 . 45 LEU HB3 H 2.00 0.01 2 277 . 45 LEU HG H 2.16 0.01 1 278 . 45 LEU HD1 H 1.37 0.01 2 279 . 45 LEU HD2 H 1.22 0.01 2 280 . 46 VAL N N 118.84 0.1 1 281 . 46 VAL H H 8.35 0.01 1 282 . 46 VAL HA H 3.25 0.01 1 283 . 46 VAL HB H 2.18 0.01 1 284 . 46 VAL HG1 H 1.11 0.01 1 285 . 46 VAL HG2 H 0.86 0.01 1 286 . 47 LYS N N 117.56 0.1 1 287 . 47 LYS H H 7.11 0.01 1 288 . 47 LYS HA H 3.65 0.01 1 289 . 47 LYS HB2 H 1.83 0.01 1 290 . 47 LYS HB3 H 1.83 0.01 1 291 . 47 LYS HG2 H 1.26 0.01 1 292 . 47 LYS HG3 H 1.26 0.01 1 293 . 47 LYS HD2 H 1.46 0.01 1 294 . 47 LYS HD3 H 1.46 0.01 1 295 . 47 LYS HE2 H 1.58 0.01 1 296 . 47 LYS HE3 H 1.58 0.01 1 297 . 48 SER N N 115.31 0.1 1 298 . 48 SER H H 7.62 0.01 1 299 . 48 SER HA H 3.57 0.01 1 300 . 48 SER HB2 H 3.88 0.01 2 301 . 48 SER HB3 H 2.92 0.01 2 302 . 49 VAL N N 117.23 0.1 1 303 . 49 VAL H H 6.85 0.01 1 304 . 49 VAL HA H 1.35 0.01 1 305 . 49 VAL HB H 0.58 0.01 1 306 . 49 VAL HG1 H -0.36 0.01 1 307 . 49 VAL HG2 H -0.26 0.01 1 308 . 50 LYS N N 117.56 0.1 1 309 . 50 LYS H H 7.18 0.01 1 310 . 50 LYS HA H 3.10 0.01 1 311 . 50 LYS HB2 H 1.55 0.01 2 312 . 50 LYS HB3 H 1.42 0.01 2 313 . 50 LYS HG2 H 1.03 0.01 1 314 . 50 LYS HG3 H 1.03 0.01 1 315 . 50 LYS HD2 H 1.25 0.01 1 316 . 50 LYS HD3 H 1.25 0.01 1 317 . 50 LYS HE2 H 2.80 0.01 1 318 . 50 LYS HE3 H 2.80 0.01 1 319 . 51 THR N N 108.56 0.1 1 320 . 51 THR H H 7.94 0.01 1 321 . 51 THR HA H 3.75 0.01 1 322 . 51 THR HB H 3.90 0.01 1 323 . 51 THR HG2 H 0.97 0.01 1 324 . 52 GLY N N 111.77 0.1 1 325 . 52 GLY H H 6.87 0.01 1 326 . 52 GLY HA2 H 3.33 0.01 2 327 . 52 GLY HA3 H 1.90 0.01 2 328 . 53 LEU N N 118.84 0.1 1 329 . 53 LEU H H 6.76 0.01 1 330 . 53 LEU HA H 3.74 0.01 1 331 . 53 LEU HB2 H 0.58 0.01 2 332 . 53 LEU HB3 H 0.28 0.01 2 333 . 53 LEU HD1 H 1.01 0.01 2 334 . 53 LEU HD2 H 0.65 0.01 2 335 . 54 ASN N N 125.59 0.1 1 336 . 54 ASN H H 9.02 0.01 1 337 . 54 ASN HA H 3.92 0.01 1 338 . 54 ASN HB2 H 3.08 0.01 2 339 . 54 ASN HB3 H 2.84 0.01 2 340 . 54 ASN HD21 H 8.01 0.01 1 341 . 54 ASN HD22 H 6.94 0.01 1 342 . 54 ASN ND2 N 114.02 0.1 1 343 . 55 ALA N N 123.02 0.1 1 344 . 55 ALA H H 7.86 0.01 1 345 . 55 ALA HA H 4.22 0.01 1 346 . 55 ALA HB H 1.79 0.01 1 347 . 56 MET N N 120.12 0.1 1 348 . 56 MET H H 7.80 0.01 1 349 . 56 MET HA H 3.20 0.01 1 350 . 56 MET HB2 H -0.88 0.01 1 351 . 56 MET HB3 H -0.88 0.01 1 352 . 56 MET HG2 H -3.94 0.01 2 353 . 56 MET HG3 H -1.24 0.01 2 354 . 56 MET HE H -3.34 0.01 1 355 . 57 PRO HA H 3.92 0.01 1 356 . 57 PRO HB2 H 0.97 0.01 1 357 . 57 PRO HB3 H 0.97 0.01 1 358 . 57 PRO HG2 H 2.63 0.01 1 359 . 57 PRO HG3 H 2.63 0.01 1 360 . 57 PRO HD2 H 3.18 0.01 1 361 . 57 PRO HD3 H 3.18 0.01 1 362 . 58 PRO HA H 3.35 0.01 1 363 . 58 PRO HB2 H 1.75 0.01 2 364 . 58 PRO HB3 H 1.62 0.01 2 365 . 58 PRO HG2 H 1.15 0.01 1 366 . 58 PRO HG3 H 1.15 0.01 1 367 . 58 PRO HD2 H 2.97 0.01 1 368 . 58 PRO HD3 H 2.97 0.01 1 369 . 59 GLY N N 115.95 0.1 1 370 . 59 GLY H H 8.74 0.01 1 371 . 59 GLY HA2 H 4.20 0.01 2 372 . 59 GLY HA3 H 3.16 0.01 2 373 . 60 GLY N N 110.17 0.1 1 374 . 60 GLY H H 7.76 0.01 1 375 . 60 GLY HA2 H 2.80 0.01 2 376 . 60 GLY HA3 H 1.98 0.01 2 377 . 61 MET N N 105.35 0.1 1 378 . 61 MET H H 8.30 0.01 1 379 . 61 MET HA H 3.85 0.01 1 380 . 61 MET HB2 H 2.90 0.01 2 381 . 61 MET HB3 H 2.79 0.01 2 382 . 61 MET HG2 H 2.69 0.01 2 383 . 61 MET HG3 H 2.63 0.01 2 384 . 62 CYS N N 118.20 0.1 1 385 . 62 CYS H H 7.88 0.01 1 386 . 62 CYS HA H 4.89 0.01 1 387 . 62 CYS HB2 H 3.18 0.01 2 388 . 62 CYS HB3 H 3.47 0.01 2 389 . 63 THR N N 114.66 0.1 1 390 . 63 THR H H 7.84 0.01 1 391 . 63 THR HA H 4.20 0.01 1 392 . 63 THR HB H 4.27 0.01 1 393 . 63 THR HG2 H 1.15 0.01 1 394 . 64 ASP N N 119.18 0.1 1 395 . 64 ASP H H 8.12 0.01 1 396 . 64 ASP HA H 4.61 0.01 1 397 . 64 ASP HB2 H 2.84 0.01 2 398 . 64 ASP HB3 H 2.44 0.01 2 399 . 65 CYS N N 119.16 0.1 1 400 . 65 CYS H H 7.44 0.01 1 401 . 65 CYS HA H 4.86 0.01 1 402 . 65 CYS HB2 H 2.60 0.01 2 403 . 65 CYS HB3 H 1.52 0.01 2 404 . 66 THR N N 115.95 0.1 1 405 . 66 THR H H 9.36 0.01 1 406 . 66 THR HA H 4.38 0.01 1 407 . 66 THR HB H 2.76 0.01 1 408 . 66 THR HG2 H 1.24 0.01 1 409 . 67 ASP N N 121.09 0.1 1 410 . 67 ASP H H 9.00 0.01 1 411 . 67 ASP HA H 4.39 0.01 1 412 . 67 ASP HB2 H 2.65 0.01 2 413 . 67 ASP HB3 H 1.24 0.01 2 414 . 68 GLU N N 118.20 0.1 1 415 . 68 GLU H H 8.26 0.01 1 416 . 68 GLU HA H 3.90 0.01 1 417 . 68 GLU HB2 H 1.92 0.01 1 418 . 68 GLU HB3 H 1.92 0.01 1 419 . 68 GLU HG2 H 2.36 0.01 2 420 . 68 GLU HG3 H 2.26 0.01 2 421 . 69 ASP N N 122.37 0.1 1 422 . 69 ASP H H 7.62 0.01 1 423 . 69 ASP HA H 4.33 0.01 1 424 . 69 ASP HB2 H 2.77 0.01 2 425 . 69 ASP HB3 H 2.42 0.01 2 426 . 70 TYR N N 116.59 0.1 1 427 . 70 TYR H H 8.02 0.01 1 428 . 70 TYR HA H 4.56 0.01 1 429 . 70 TYR HB2 H 3.22 0.01 2 430 . 70 TYR HB3 H 3.05 0.01 2 431 . 70 TYR HD1 H 7.04 0.01 1 432 . 70 TYR HD2 H 7.04 0.01 1 433 . 70 TYR HE1 H 6.68 0.01 1 434 . 70 TYR HE2 H 6.68 0.01 1 435 . 71 LYS N N 118.84 0.1 1 436 . 71 LYS H H 8.34 0.01 1 437 . 71 LYS HA H 3.74 0.01 1 438 . 71 LYS HB2 H 0.93 0.01 2 439 . 71 LYS HB3 H 1.23 0.01 2 440 . 71 LYS HG2 H 1.03 0.01 1 441 . 71 LYS HG3 H 1.03 0.01 1 442 . 71 LYS HD2 H 1.13 0.01 1 443 . 71 LYS HD3 H 1.13 0.01 1 444 . 72 ALA N N 120.77 0.1 1 445 . 72 ALA H H 8.17 0.01 1 446 . 72 ALA HA H 4.20 0.01 1 447 . 72 ALA HB H 1.55 0.01 1 448 . 73 ALA N N 121.41 0.1 1 449 . 73 ALA H H 8.54 0.01 1 450 . 73 ALA HA H 4.16 0.01 1 451 . 73 ALA HB H 2.02 0.01 1 452 . 74 ILE N N 119.16 0.1 1 453 . 74 ILE H H 8.77 0.01 1 454 . 74 ILE HA H 3.34 0.01 1 455 . 74 ILE HB H 2.12 0.01 1 456 . 74 ILE HG2 H 0.94 0.01 1 457 . 74 ILE HD1 H 2.93 0.01 1 458 . 75 GLU N N 121.41 0.1 1 459 . 75 GLU H H 8.55 0.01 1 460 . 75 GLU HA H 3.58 0.01 1 461 . 75 GLU HB2 H 1.90 0.01 1 462 . 75 GLU HB3 H 1.90 0.01 1 463 . 75 GLU HG2 H 2.11 0.01 2 464 . 75 GLU HG3 H 2.39 0.01 2 465 . 76 PHE N N 116.91 0.1 1 466 . 76 PHE H H 7.70 0.01 1 467 . 76 PHE HA H 3.95 0.01 1 468 . 76 PHE HB2 H 3.03 0.01 2 469 . 76 PHE HB3 H 2.96 0.01 2 470 . 76 PHE HD1 H 6.70 0.01 1 471 . 76 PHE HD2 H 6.70 0.01 1 472 . 76 PHE HE1 H 6.61 0.01 1 473 . 76 PHE HE2 H 6.61 0.01 1 474 . 76 PHE HZ H 7.04 0.01 1 475 . 77 MET N N 114.02 0.1 1 476 . 77 MET H H 7.70 0.01 1 477 . 77 MET HA H 2.74 0.01 1 478 . 77 MET HB2 H 1.15 0.01 2 479 . 77 MET HB3 H 0.75 0.01 2 480 . 77 MET HG2 H 1.58 0.01 2 481 . 77 MET HG3 H 2.21 0.01 2 482 . 77 MET HE H 0.39 0.01 1 483 . 78 SER N N 109.20 0.1 1 484 . 78 SER H H 7.09 0.01 1 485 . 78 SER HA H 2.75 0.01 1 486 . 78 SER HB2 H 3.58 0.01 2 487 . 78 SER HB3 H 2.63 0.01 2 488 . 79 LYS N N 118.84 0.1 1 489 . 79 LYS H H 6.38 0.01 1 490 . 79 LYS HA H 4.20 0.01 1 491 . 79 LYS HB2 H 1.53 0.01 2 492 . 79 LYS HB3 H 1.29 0.01 2 493 . 79 LYS HG2 H 1.59 0.01 1 494 . 79 LYS HG3 H 1.59 0.01 1 495 . 79 LYS HD2 H 2.46 0.01 1 496 . 79 LYS HD3 H 2.46 0.01 1 497 . 80 ALA N N 123.98 0.1 1 498 . 80 ALA H H 8.19 0.01 1 499 . 80 ALA HA H 4.03 0.01 1 500 . 80 ALA HB H 1.23 0.01 1 501 . 81 LYS N N 125.59 0.1 1 502 . 81 LYS H H 7.83 0.01 1 503 . 81 LYS HA H 3.59 0.01 1 504 . 81 LYS HB2 H 0.95 0.01 2 505 . 81 LYS HB3 H 1.23 0.01 2 506 . 81 LYS HG2 H 1.19 0.01 1 507 . 81 LYS HG3 H 1.19 0.01 1 508 . 81 LYS HD2 H 0.82 0.01 1 509 . 81 LYS HD3 H 0.82 0.01 1 510 . 81 LYS HE2 H 2.63 0.01 1 511 . 81 LYS HE3 H 2.63 0.01 1 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' _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 HEM 1HAD H 3.58 0.01 1 2 . 1 HEM 2HAD H 3.58 0.01 1 3 . 1 HEM 1HMA H 2.93 0.01 1 4 . 1 HEM 2HMA H 2.93 0.01 1 5 . 1 HEM 3HMA H 2.93 0.01 1 6 . 1 HEM HHA H 9.41 0.01 1 7 . 1 HEM 1HMB H 3.70 0.01 1 8 . 1 HEM 2HMB H 3.70 0.01 1 9 . 1 HEM 3HMB H 3.70 0.01 1 10 . 1 HEM 1HBB H 2.47 0.01 1 11 . 1 HEM 2HBB H 2.47 0.01 1 12 . 1 HEM HAB H 6.35 0.01 1 13 . 1 HEM HHB H 10.20 0.01 1 14 . 1 HEM 1HMC H 3.64 0.01 1 15 . 1 HEM 2HMC H 3.64 0.01 1 16 . 1 HEM 3HMC H 3.64 0.01 1 17 . 1 HEM 1HBC H 2.44 0.01 1 18 . 1 HEM 2HBC H 2.44 0.01 1 19 . 1 HEM 3HBC H 2.44 0.01 1 20 . 1 HEM HAC H 6.33 0.01 1 21 . 1 HEM HHC H 9.40 0.01 1 22 . 1 HEM 1HMD H 3.39 0.01 1 23 . 1 HEM 2HMD H 3.39 0.01 1 24 . 1 HEM 3HMD H 3.39 0.01 1 stop_ save_