data_7296 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformation of the His 47 to Ala 47 Mutant of Pseudomonas stutzeri ZoBell Ferrocytochrome c-551 ; _BMRB_accession_number 7296 _BMRB_flat_file_name bmr7296.str _Entry_type original _Submission_date 2006-09-14 _Accession_date 2006-09-14 _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 Liang Qiaoli . . 2 Miller Gregory T. . 3 Beeghley Chanda A. . 4 Graf Coyner B. . 5 Timkovich Russell . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 494 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-12-30 update BMRB 'correction of cs table' 2007-10-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution conformation of the His-47 to Ala-47 mutant of Pseudomonas stutzeri ZoBell ferrocytochrome c-551. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17496029 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liang Qiaoli . . 2 Miller Gregory T. . 3 Beeghley Chanda A. . 4 Graf Coyner B. . 5 Timkovich Russell . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 93 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1700 _Page_last 1706 _Year 2007 _Details . loop_ _Keyword c-551 cytochrome H47A stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'H47A cyt c-551' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'H47A cyt c-551' $H47A_c-551 PROTOPORPHYRIN_IX_CONTAINING_FE $HEM stop_ _System_molecular_weight 9500 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'bacterial respiration' 'electron transport chain' stop_ _Database_query_date . _Details 'Histidine 47 to alanine 47 mutant of cyt c-551' save_ ######################## # Monomeric polymers # ######################## save_H47A_c-551 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'H47A peptide chain' _Molecular_mass 9500 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; QDGEALFKSKPCAACHSVDT KMVGPALKEVAAKNAGVEGA ADTLALAIKNGSQGVWGPIP MPPNPVTEEEAKILAEWVLS LK ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 ASP 3 GLY 4 GLU 5 ALA 6 LEU 7 PHE 8 LYS 9 SER 10 LYS 11 PRO 12 CYS 13 ALA 14 ALA 15 CYS 16 HIS 17 SER 18 VAL 19 ASP 20 THR 21 LYS 22 MET 23 VAL 24 GLY 25 PRO 26 ALA 27 LEU 28 LYS 29 GLU 30 VAL 31 ALA 32 ALA 33 LYS 34 ASN 35 ALA 36 GLY 37 VAL 38 GLU 39 GLY 40 ALA 41 ALA 42 ASP 43 THR 44 LEU 45 ALA 46 LEU 47 ALA 48 ILE 49 LYS 50 ASN 51 GLY 52 SER 53 GLN 54 GLY 55 VAL 56 TRP 57 GLY 58 PRO 59 ILE 60 PRO 61 MET 62 PRO 63 PRO 64 ASN 65 PRO 66 VAL 67 THR 68 GLU 69 GLU 70 GLU 71 ALA 72 LYS 73 ILE 74 LEU 75 ALA 76 GLU 77 TRP 78 VAL 79 LEU 80 SER 81 LEU 82 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Tue Oct 11 12:05:59 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 _Strain $H47A_c-551 'Pseudomonas stutzeri Zobell' 316 Eubacteria . Pseudomonas stutzeri ZoBell 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 $H47A_c-551 'recombinant technology' 'E. Coli' . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $H47A_c-551 1.5 mM . . . H2O 10 % . . . D2O 90 % . . . 'sodium phosphate buffer' 50 mM . . . 'sodium dithionite' 10 mM 5 15 . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 6.2.10 _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 'July, 2004' _Details . save_ save_software_3 _Saveframe_category software _Name ARIA _Version 2.0alpha _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version 1.1 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_MHz_NMR_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.00 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details 'The chemical shifts are nominally reported versus TSP. The internal water peak was used to set the reference.' 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 TSP H 1 'methyl protons' ppm 0.00 internal indirect . . . 1.0 $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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'H47A cyt c-551' _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 GLN HA H 4.406 0.03 1 2 1 1 GLN HB2 H 1.448 0.03 1 3 1 1 GLN HB3 H 1.448 0.03 1 4 2 2 ASP H H 8.184 0.03 1 5 2 2 ASP HA H 4.668 0.03 1 6 2 2 ASP HB2 H 2.773 0.03 1 7 2 2 ASP HB3 H 2.773 0.03 1 8 3 3 GLY H H 8.988 0.03 1 9 3 3 GLY HA2 H 3.365 0.03 1 10 3 3 GLY HA3 H 3.365 0.03 1 11 4 4 GLU H H 7.42 0.03 1 12 4 4 GLU HA H 2.632 0.03 1 13 4 4 GLU HB2 H 1.85 0.03 1 14 4 4 GLU HB3 H 1.85 0.03 1 15 4 4 GLU HG2 H 2.157 0.03 1 16 4 4 GLU HG3 H 2.157 0.03 1 17 5 5 ALA H H 7.523 0.03 1 18 5 5 ALA HA H 3.998 0.03 1 19 5 5 ALA HB H 1.44 0.03 1 20 6 6 LEU H H 7.902 0.03 1 21 6 6 LEU HA H 4.187 0.03 1 22 6 6 LEU HB2 H 1.454 0.03 2 23 6 6 LEU HB3 H 1.92 0.03 2 24 6 6 LEU HG H 1.718 0.03 1 25 6 6 LEU HD1 H 0.977 0.03 1 26 6 6 LEU HD2 H 0.977 0.03 1 27 7 7 PHE H H 8.361 0.03 1 28 7 7 PHE HA H 4.07 0.03 1 29 7 7 PHE HB2 H 2.669 0.03 2 30 7 7 PHE HB3 H 2.776 0.03 2 31 7 7 PHE HD1 H 7.035 0.03 1 32 7 7 PHE HD2 H 7.035 0.03 1 33 7 7 PHE HE1 H 6.689 0.03 1 34 7 7 PHE HE2 H 6.689 0.03 1 35 7 7 PHE HZ H 6.611 0.03 1 36 8 8 LYS H H 7.657 0.03 1 37 8 8 LYS HA H 3.883 0.03 1 38 8 8 LYS HB2 H 1.859 0.03 1 39 8 8 LYS HB3 H 1.859 0.03 1 40 8 8 LYS HG2 H 1.83 0.03 1 41 8 8 LYS HG3 H 1.83 0.03 1 42 8 8 LYS HD2 H 1.8 0.03 1 43 8 8 LYS HD3 H 1.8 0.03 1 44 8 8 LYS HE2 H 2.997 0.03 1 45 8 8 LYS HE3 H 2.997 0.03 1 46 9 9 SER H H 7.85 0.03 1 47 9 9 SER HA H 4.57 0.03 1 48 9 9 SER HB2 H 4.158 0.03 2 49 9 9 SER HB3 H 3.99 0.03 2 50 10 10 LYS H H 7.61 0.03 1 51 10 10 LYS HA H 5.107 0.03 1 52 10 10 LYS HB2 H 2.696 0.03 2 53 10 10 LYS HB3 H 2.22 0.03 2 54 10 10 LYS HG2 H 1.965 0.03 4 55 10 10 LYS HG3 H 1.965 0.03 4 56 10 10 LYS HD2 H 1.43 0.03 4 57 10 10 LYS HD3 H 1.634 0.03 4 58 10 10 LYS HE2 H 2.96 0.03 1 59 10 10 LYS HE3 H 2.96 0.03 1 60 11 11 PRO HA H 4.877 0.03 1 61 11 11 PRO HB2 H 2.904 0.03 2 62 11 11 PRO HB3 H 2.656 0.03 2 63 11 11 PRO HG2 H 2.308 0.03 1 64 11 11 PRO HG3 H 2.308 0.03 1 65 11 11 PRO HD2 H 4.214 0.03 2 66 11 11 PRO HD3 H 3.924 0.03 2 67 12 12 CYS H H 8.091 0.03 1 68 12 12 CYS HA H 4.89 0.03 1 69 12 12 CYS HB2 H 2.689 0.03 1 70 12 12 CYS HB3 H 2.279 0.03 1 71 13 13 ALA H H 8.025 0.03 1 72 13 13 ALA HA H 4.175 0.03 1 73 13 13 ALA HB H 1.132 0.03 1 74 14 14 ALA H H 7.903 0.03 1 75 14 14 ALA HA H 4.187 0.03 1 76 14 14 ALA HB H 1.718 0.03 1 77 15 15 CYS H H 6.906 0.03 1 78 15 15 CYS HA H 4.393 0.03 1 79 15 15 CYS HB2 H 1.074 0.03 1 80 15 15 CYS HB3 H 1.891 0.03 1 81 16 16 HIS H H 7.017 0.03 1 82 16 16 HIS HA H 4.147 0.03 1 83 16 16 HIS HB2 H 1.182 0.03 1 84 16 16 HIS HB3 H 1.182 0.03 1 85 16 16 HIS HD1 H 8.714 0.03 1 86 16 16 HIS HD2 H 0.643 0.03 1 87 16 16 HIS HE1 H 0.79 0.03 1 88 17 17 SER H H 8.176 0.03 1 89 17 17 SER HA H 4.482 0.03 1 90 17 17 SER HB2 H 3.781 0.03 1 91 17 17 SER HB3 H 3.781 0.03 1 92 18 18 VAL H H 8.71 0.03 1 93 18 18 VAL HA H 3.184 0.03 1 94 18 18 VAL HB H 1.854 0.03 1 95 18 18 VAL HG1 H 0.737 0.03 2 96 18 18 VAL HG2 H 0.795 0.03 2 97 19 19 ASP H H 7.874 0.03 1 98 19 19 ASP HA H 4.579 0.03 1 99 19 19 ASP HB2 H 2.491 0.03 1 100 19 19 ASP HB3 H 2.491 0.03 1 101 20 20 THR H H 7.381 0.03 1 102 20 20 THR HA H 4.446 0.03 1 103 20 20 THR HB H 3.81 0.03 1 104 20 20 THR HG2 H 1.042 0.03 1 105 21 21 LYS H H 8.732 0.03 1 106 21 21 LYS HA H 3.568 0.03 1 107 21 21 LYS HB2 H 1.631 0.03 2 108 21 21 LYS HB3 H 1.808 0.03 2 109 21 21 LYS HG2 H 1.154 0.03 4 110 21 21 LYS HG3 H 1.154 0.03 4 111 21 21 LYS HD2 H 1.631 0.03 4 112 21 21 LYS HD3 H 1.631 0.03 4 113 21 21 LYS HE2 H 2.884 0.03 1 114 21 21 LYS HE3 H 2.884 0.03 1 115 22 22 MET H H 7.345 0.03 1 116 22 22 MET HA H 4.394 0.03 1 117 22 22 MET HB2 H 1.732 0.03 2 118 22 22 MET HB3 H 1.386 0.03 2 119 22 22 MET HG2 H 2.038 0.03 1 120 22 22 MET HG3 H 2.038 0.03 1 121 23 23 VAL H H 7.091 0.03 1 122 23 23 VAL HA H 3.967 0.03 1 123 23 23 VAL HB H 1.935 0.03 1 124 23 23 VAL HG1 H 1.222 0.03 2 125 23 23 VAL HG2 H 1.654 0.03 2 126 24 24 GLY H H 6.595 0.03 1 127 24 24 GLY HA2 H 3.773 0.03 2 128 24 24 GLY HA3 H 0.191 0.03 2 129 25 25 PRO HA H 3.598 0.03 1 130 25 25 PRO HB2 H 0.975 0.03 2 131 25 25 PRO HB3 H 0.48 0.03 2 132 25 25 PRO HG2 H -0.065 0.03 2 133 25 25 PRO HG3 H 0.112 0.03 2 134 25 25 PRO HD2 H 2.906 0.03 2 135 25 25 PRO HD3 H 2.048 0.03 2 136 26 26 ALA H H 8.453 0.03 1 137 26 26 ALA HA H 3.85 0.03 1 138 26 26 ALA HB H 0.729 0.03 1 139 27 27 LEU H H 8.027 0.03 1 140 27 27 LEU HA H 3.356 0.03 1 141 27 27 LEU HB2 H 0.87 0.03 2 142 27 27 LEU HB3 H 1.061 0.03 2 143 27 27 LEU HG H 0.494 0.03 1 144 27 27 LEU HD1 H -0.819 0.03 2 145 27 27 LEU HD2 H -0.05 0.03 2 146 28 28 LYS H H 8.811 0.03 1 147 28 28 LYS HA H 3.81 0.03 1 148 28 28 LYS HB2 H 1.683 0.03 1 149 28 28 LYS HB3 H 1.683 0.03 1 150 28 28 LYS HG2 H 1.25 0.03 4 151 28 28 LYS HG3 H 1.25 0.03 4 152 28 28 LYS HD2 H 1.545 0.03 4 153 28 28 LYS HD3 H 1.545 0.03 4 154 28 28 LYS HE2 H 2.744 0.03 2 155 28 28 LYS HE3 H 2.83 0.03 2 156 29 29 GLU H H 6.974 0.03 1 157 29 29 GLU HA H 4.26 0.03 1 158 29 29 GLU HB2 H 2.322 0.03 1 159 29 29 GLU HB3 H 2.322 0.03 1 160 29 29 GLU HG2 H 2.064 0.03 1 161 29 29 GLU HG3 H 2.064 0.03 1 162 30 30 VAL H H 7.211 0.03 1 163 30 30 VAL HA H 3.968 0.03 1 164 30 30 VAL HB H 2.267 0.03 1 165 30 30 VAL HG1 H 1.507 0.03 2 166 30 30 VAL HG2 H 0.597 0.03 2 167 31 31 ALA H H 8.033 0.03 1 168 31 31 ALA HA H 3.885 0.03 1 169 31 31 ALA HB H 1.632 0.03 1 170 32 32 ALA H H 7.87 0.03 1 171 32 32 ALA HA H 4.18 0.03 1 172 32 32 ALA HB H 1.56 0.03 1 173 33 33 LYS H H 7.996 0.03 1 174 33 33 LYS HA H 4.223 0.03 1 175 33 33 LYS HB2 H 2.342 0.03 2 176 33 33 LYS HB3 H 2.12 0.03 2 177 33 33 LYS HG2 H 1.435 0.03 4 178 33 33 LYS HG3 H 1.435 0.03 4 179 33 33 LYS HD2 H 1.67 0.03 4 180 33 33 LYS HD3 H 1.67 0.03 4 181 33 33 LYS HE2 H 2.877 0.03 1 182 33 33 LYS HE3 H 2.877 0.03 1 183 34 34 ASN H H 7.433 0.03 1 184 34 34 ASN HA H 4.825 0.03 1 185 34 34 ASN HB2 H 2.486 0.03 2 186 34 34 ASN HB3 H 2.883 0.03 2 187 34 34 ASN HD21 H 7.857 0.03 2 188 34 34 ASN HD22 H 8.777 0.03 2 189 35 35 ALA H H 7.528 0.03 1 190 35 35 ALA HA H 4.259 0.03 1 191 35 35 ALA HB H 1.519 0.03 1 192 36 36 GLY H H 8.918 0.03 1 193 36 36 GLY HA2 H 4.054 0.03 2 194 36 36 GLY HA3 H 3.941 0.03 2 195 37 37 VAL H H 7.63 0.03 1 196 37 37 VAL HA H 4.043 0.03 1 197 37 37 VAL HB H 2.315 0.03 1 198 37 37 VAL HG1 H 1.013 0.03 1 199 37 37 VAL HG2 H 1.013 0.03 1 200 38 38 GLU H H 9.031 0.03 1 201 38 38 GLU HA H 4.197 0.03 1 202 38 38 GLU HB2 H 2.082 0.03 1 203 38 38 GLU HB3 H 2.082 0.03 1 204 38 38 GLU HG2 H 2.369 0.03 1 205 38 38 GLU HG3 H 2.369 0.03 1 206 39 39 GLY H H 9.212 0.03 1 207 39 39 GLY HA2 H 4.244 0.03 2 208 39 39 GLY HA3 H 4.11 0.03 2 209 40 40 ALA H H 7.753 0.03 1 210 40 40 ALA HA H 4.186 0.03 1 211 40 40 ALA HB H 1.67 0.03 1 212 41 41 ALA H H 9.015 0.03 1 213 41 41 ALA HA H 3.926 0.03 1 214 41 41 ALA HB H 1.474 0.03 1 215 42 42 ASP H H 7.661 0.03 1 216 42 42 ASP HA H 4.445 0.03 1 217 42 42 ASP HB2 H 2.76 0.03 1 218 42 42 ASP HB3 H 2.76 0.03 1 219 43 43 THR H H 8.0 0.03 1 220 43 43 THR HA H 3.923 0.03 1 221 43 43 THR HB H 4.351 0.03 1 222 43 43 THR HG2 H 1.323 0.03 1 223 44 44 LEU H H 9.099 0.03 1 224 44 44 LEU HA H 4.254 0.03 1 225 44 44 LEU HB2 H 1.506 0.03 2 226 44 44 LEU HB3 H 2.203 0.03 2 227 44 44 LEU HG H 2.203 0.03 1 228 44 44 LEU HD1 H 1.054 0.03 2 229 44 44 LEU HD2 H 1.294 0.03 2 230 45 45 ALA H H 8.253 0.03 1 231 45 45 ALA HA H 3.924 0.03 1 232 45 45 ALA HB H 1.49 0.03 1 233 46 46 LEU H H 7.488 0.03 1 234 46 46 LEU HA H 3.882 0.03 1 235 46 46 LEU HB2 H 1.602 0.03 2 236 46 46 LEU HB3 H 1.854 0.03 2 237 46 46 LEU HG H 1.746 0.03 1 238 46 46 LEU HD1 H 0.883 0.03 2 239 46 46 LEU HD2 H 0.83 0.03 2 240 47 47 ALA H H 7.4 0.03 1 241 47 47 ALA HA H 3.642 0.03 1 242 47 47 ALA HB H 1.105 0.03 1 243 48 48 ILE H H 8.0 0.03 1 244 48 48 ILE HA H 1.407 0.03 1 245 48 48 ILE HB H 1.626 0.03 1 246 48 48 ILE HG12 H 0.943 0.03 1 247 48 48 ILE HG13 H 0.943 0.03 1 248 48 48 ILE HG2 H 0.741 0.03 1 249 48 48 ILE HD1 H 1.42 0.03 1 250 49 49 LYS H H 7.287 0.03 1 251 49 49 LYS HA H 3.814 0.03 1 252 49 49 LYS HB2 H 1.65 0.03 1 253 49 49 LYS HB3 H 1.65 0.03 1 254 49 49 LYS HG2 H 1.331 0.03 4 255 49 49 LYS HG3 H 1.331 0.03 4 256 49 49 LYS HD2 H 1.506 0.03 4 257 49 49 LYS HD3 H 1.506 0.03 4 258 49 49 LYS HE2 H 3.008 0.03 2 259 49 49 LYS HE3 H 3.108 0.03 2 260 50 50 ASN H H 8.32 0.03 1 261 50 50 ASN HA H 4.519 0.03 1 262 50 50 ASN HB2 H 2.726 0.03 2 263 50 50 ASN HB3 H 2.635 0.03 2 264 50 50 ASN HD21 H 7.121 0.03 2 265 50 50 ASN HD22 H 7.342 0.03 2 266 51 51 GLY H H 7.496 0.03 1 267 51 51 GLY HA2 H 3.62 0.03 2 268 51 51 GLY HA3 H 2.045 0.03 2 269 52 52 SER H H 7.167 0.03 1 270 52 52 SER HA H 4.293 0.03 1 271 52 52 SER HB2 H 2.733 0.03 2 272 52 52 SER HB3 H 2.92 0.03 2 273 53 53 GLN H H 8.114 0.03 1 274 53 53 GLN HA H 4.315 0.03 1 275 53 53 GLN HB2 H 1.951 0.03 1 276 53 53 GLN HB3 H 1.951 0.03 1 277 53 53 GLN HG2 H 2.272 0.03 2 278 53 53 GLN HG3 H 2.097 0.03 2 279 53 53 GLN HE21 H 7.474 0.03 2 280 53 53 GLN HE22 H 6.829 0.03 2 281 54 54 GLY H H 8.255 0.03 1 282 54 54 GLY HA2 H 3.924 0.03 2 283 54 54 GLY HA3 H 4.219 0.03 2 284 55 55 VAL H H 10.573 0.03 1 285 55 55 VAL HA H 3.762 0.03 1 286 55 55 VAL HB H 2.433 0.03 1 287 55 55 VAL HG1 H 0.634 0.03 2 288 55 55 VAL HG2 H 1.048 0.03 2 289 56 56 TRP H H 10.724 0.03 1 290 56 56 TRP HA H 4.634 0.03 1 291 56 56 TRP HB2 H 3.635 0.03 2 292 56 56 TRP HB3 H 3.841 0.03 2 293 56 56 TRP HD1 H 7.663 0.03 1 294 56 56 TRP HE1 H 12.518 0.03 1 295 56 56 TRP HE3 H 7.992 0.03 1 296 56 56 TRP HZ2 H 7.564 0.03 1 297 56 56 TRP HZ3 H 7.28 0.03 1 298 56 56 TRP HH2 H 7.066 0.03 1 299 57 57 GLY H H 8.067 0.03 1 300 57 57 GLY HA2 H 4.608 0.03 2 301 57 57 GLY HA3 H 4.196 0.03 2 302 58 58 PRO HA H 4.832 0.03 1 303 58 58 PRO HB2 H 2.272 0.03 1 304 58 58 PRO HB3 H 2.272 0.03 1 305 58 58 PRO HG2 H 2.272 0.03 2 306 58 58 PRO HG3 H 2.072 0.03 2 307 58 58 PRO HD2 H 4.01 0.03 2 308 58 58 PRO HD3 H 3.683 0.03 2 309 59 59 ILE H H 7.527 0.03 1 310 59 59 ILE HA H 4.707 0.03 1 311 59 59 ILE HB H 2.23 0.03 1 312 59 59 ILE HG12 H 1.848 0.03 2 313 59 59 ILE HG13 H 1.562 0.03 2 314 59 59 ILE HG2 H 1.414 0.03 1 315 59 59 ILE HD1 H 1.142 0.03 1 316 60 60 PRO HA H 4.919 0.03 1 317 60 60 PRO HB2 H 2.028 0.03 2 318 60 60 PRO HB3 H 1.538 0.03 2 319 60 60 PRO HG2 H 2.14 0.03 1 320 60 60 PRO HG3 H 2.14 0.03 1 321 60 60 PRO HD2 H 4.138 0.03 2 322 60 60 PRO HD3 H 3.98 0.03 2 323 61 61 MET H H 8.77 0.03 1 324 61 61 MET HA H 3.697 0.03 1 325 61 61 MET HB2 H -2.762 0.03 2 326 61 61 MET HB3 H -0.904 0.03 2 327 61 61 MET HG2 H -3.667 0.03 2 328 61 61 MET HG3 H -0.535 0.03 2 329 61 61 MET HE H -2.907 0.03 1 330 62 62 PRO HA H 4.275 0.03 1 331 62 62 PRO HB2 H 2.141 0.03 1 332 62 62 PRO HB3 H 2.141 0.03 1 333 62 62 PRO HG2 H 1.85 0.03 1 334 62 62 PRO HG3 H 1.85 0.03 1 335 62 62 PRO HD2 H 3.768 0.03 2 336 62 62 PRO HD3 H 2.999 0.03 2 337 63 63 PRO HA H 3.311 0.03 1 338 63 63 PRO HB2 H 2.128 0.03 2 339 63 63 PRO HB3 H 1.546 0.03 2 340 63 63 PRO HG2 H 1.806 0.03 2 341 63 63 PRO HG3 H 1.686 0.03 2 342 63 63 PRO HD2 H 2.97 0.03 2 343 63 63 PRO HD3 H 2.873 0.03 2 344 64 64 ASN H H 7.012 0.03 1 345 64 64 ASN HA H 5.101 0.03 1 346 64 64 ASN HB2 H 2.64 0.03 2 347 64 64 ASN HB3 H 1.95 0.03 2 348 64 64 ASN HD21 H 3.19 0.03 2 349 64 64 ASN HD22 H 7.277 0.03 2 350 65 65 PRO HA H 4.888 0.03 1 351 65 65 PRO HB2 H 2.486 0.03 2 352 65 65 PRO HB3 H 1.92 0.03 2 353 65 65 PRO HG2 H 2.137 0.03 2 354 65 65 PRO HG3 H 2.34 0.03 2 355 65 65 PRO HD2 H 3.89 0.03 1 356 65 65 PRO HD3 H 3.89 0.03 1 357 66 66 VAL H H 8.064 0.03 1 358 66 66 VAL HA H 5.081 0.03 1 359 66 66 VAL HB H 2.485 0.03 1 360 66 66 VAL HG1 H 0.738 0.03 1 361 66 66 VAL HG2 H 0.635 0.03 1 362 67 67 THR H H 9.006 0.03 1 363 67 67 THR HA H 4.527 0.03 1 364 67 67 THR HB H 5.08 0.03 1 365 67 67 THR HG2 H 1.336 0.03 1 366 68 68 GLU H H 9.221 0.03 1 367 68 68 GLU HA H 3.893 0.03 1 368 68 68 GLU HB2 H 2.072 0.03 1 369 68 68 GLU HB3 H 2.072 0.03 1 370 68 68 GLU HG2 H 2.344 0.03 1 371 68 68 GLU HG3 H 2.344 0.03 1 372 69 69 GLU H H 8.652 0.03 1 373 69 69 GLU HA H 4.075 0.03 1 374 69 69 GLU HB2 H 1.974 0.03 1 375 69 69 GLU HB3 H 1.974 0.03 1 376 69 69 GLU HG2 H 2.14 0.03 2 377 69 69 GLU HG3 H 2.365 0.03 2 378 70 70 GLU H H 7.954 0.03 1 379 70 70 GLU HA H 3.854 0.03 1 380 70 70 GLU HB2 H 2.558 0.03 1 381 70 70 GLU HB3 H 2.558 0.03 1 382 70 70 GLU HG2 H 1.765 0.03 1 383 70 70 GLU HG3 H 1.765 0.03 1 384 71 71 ALA H H 8.741 0.03 1 385 71 71 ALA HA H 4.014 0.03 1 386 71 71 ALA HB H 1.625 0.03 1 387 72 72 LYS H H 7.755 0.03 1 388 72 72 LYS HA H 4.186 0.03 1 389 72 72 LYS HB2 H 1.943 0.03 2 390 72 72 LYS HB3 H 2.126 0.03 2 391 72 72 LYS HG2 H 1.778 0.03 4 392 72 72 LYS HG3 H 1.778 0.03 4 393 72 72 LYS HD2 H 1.58 0.03 4 394 72 72 LYS HD3 H 1.58 0.03 4 395 72 72 LYS HE2 H 2.972 0.03 1 396 72 72 LYS HE3 H 2.972 0.03 1 397 73 73 ILE H H 8.044 0.03 1 398 73 73 ILE HA H 3.885 0.03 1 399 73 73 ILE HB H 1.941 0.03 1 400 73 73 ILE HG12 H 1.184 0.03 1 401 73 73 ILE HG13 H 1.184 0.03 1 402 73 73 ILE HG2 H 0.932 0.03 1 403 73 73 ILE HD1 H 0.89 0.03 1 404 74 74 LEU H H 8.857 0.03 1 405 74 74 LEU HA H 4.463 0.03 1 406 74 74 LEU HB2 H 2.559 0.03 2 407 74 74 LEU HB3 H 1.85 0.03 2 408 74 74 LEU HG H 2.021 0.03 1 409 74 74 LEU HD1 H 1.256 0.03 2 410 74 74 LEU HD2 H 1.381 0.03 2 411 75 75 ALA H H 8.873 0.03 1 412 75 75 ALA HA H 4.082 0.03 1 413 75 75 ALA HB H 1.799 0.03 1 414 76 76 GLU H H 8.517 0.03 1 415 76 76 GLU HA H 4.051 0.03 1 416 76 76 GLU HB2 H 2.261 0.03 1 417 76 76 GLU HB3 H 2.261 0.03 1 418 76 76 GLU HG2 H 2.643 0.03 1 419 76 76 GLU HG3 H 2.643 0.03 1 420 77 77 TRP H H 8.489 0.03 1 421 77 77 TRP HA H 4.432 0.03 1 422 77 77 TRP HB2 H 3.412 0.03 2 423 77 77 TRP HB3 H 3.812 0.03 2 424 77 77 TRP HD1 H 7.328 0.03 1 425 77 77 TRP HE1 H 10.327 0.03 1 426 77 77 TRP HE3 H 7.648 0.03 1 427 77 77 TRP HZ2 H 7.03 0.03 1 428 77 77 TRP HZ3 H 6.182 0.03 1 429 77 77 TRP HH2 H 5.643 0.03 1 430 78 78 VAL H H 9.225 0.03 1 431 78 78 VAL HA H 2.732 0.03 1 432 78 78 VAL HB H 2.524 0.03 1 433 78 78 VAL HG1 H 1.478 0.03 2 434 78 78 VAL HG2 H 0.893 0.03 2 435 79 79 LEU H H 7.776 0.03 1 436 79 79 LEU HA H 3.846 0.03 1 437 79 79 LEU HB2 H 1.6 0.03 2 438 79 79 LEU HB3 H 1.955 0.03 2 439 79 79 LEU HG H 1.955 0.03 1 440 79 79 LEU HD1 H 0.902 0.03 2 441 79 79 LEU HD2 H 0.943 0.03 2 442 80 80 SER H H 7.706 0.03 1 443 80 80 SER HA H 4.417 0.03 1 444 80 80 SER HB2 H 4.009 0.03 2 445 80 80 SER HB3 H 4.108 0.03 2 446 81 81 LEU H H 7.25 0.03 1 447 81 81 LEU HA H 3.97 0.03 1 448 81 81 LEU HB2 H 0.875 0.03 2 449 81 81 LEU HB3 H 1.5 0.03 2 450 81 81 LEU HG H 1.254 0.03 1 451 81 81 LEU HD1 H 0.17 0.03 2 452 81 81 LEU HD2 H -0.167 0.03 2 453 82 82 LYS H H 7.406 0.03 1 454 82 82 LYS HA H 4.049 0.03 1 455 82 82 LYS HB2 H 1.677 0.03 1 456 82 82 LYS HB3 H 1.765 0.03 1 457 82 82 LYS HG2 H 1.366 0.03 4 458 82 82 LYS HG3 H 1.366 0.03 4 459 82 82 LYS HD2 H 1.677 0.03 4 460 82 82 LYS HD3 H 1.677 0.03 4 461 82 82 LYS HE2 H 3.007 0.03 1 462 82 82 LYS HE3 H 3.007 0.03 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PROTOPORPHYRIN_IX_CONTAINING_FE _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 83 1 HEM HAA1 H 3.927 0.03 2 2 83 1 HEM HAA2 H 4.436 0.03 2 3 83 1 HEM HAB1 H 5.992 0.03 1 4 83 1 HEM HAC1 H 6.210 0.03 1 5 83 1 HEM HAD1 H 4.242 0.03 2 6 83 1 HEM HAD2 H 4.597 0.03 2 7 83 1 HEM HBA1 H 2.637 0.03 2 8 83 1 HEM HBA2 H 3.231 0.03 2 9 83 1 HEM HBB1 H 1.908 0.03 1 10 83 1 HEM HBB2 H 1.908 0.03 1 11 83 1 HEM HBB3 H 1.908 0.03 1 12 83 1 HEM HBC1 H 2.446 0.03 1 13 83 1 HEM HBC2 H 2.446 0.03 1 14 83 1 HEM HBC3 H 2.446 0.03 1 15 83 1 HEM HBD1 H 2.637 0.03 2 16 83 1 HEM HBD2 H 3.419 0.03 2 17 83 1 HEM HHA1 H 9.277 0.03 1 18 83 1 HEM HHB1 H 9.178 0.03 1 19 83 1 HEM HHC1 H 9.776 0.03 1 20 83 1 HEM HHD1 H 9.311 0.03 1 21 83 1 HEM HMA1 H 3.424 0.03 1 22 83 1 HEM HMA2 H 3.424 0.03 1 23 83 1 HEM HMA3 H 3.424 0.03 1 24 83 1 HEM HMB1 H 3.770 0.03 1 25 83 1 HEM HMB2 H 3.770 0.03 1 26 83 1 HEM HMB3 H 3.770 0.03 1 27 83 1 HEM HMC1 H 3.709 0.03 1 28 83 1 HEM HMC2 H 3.709 0.03 1 29 83 1 HEM HMC3 H 3.709 0.03 1 30 83 1 HEM HMD1 H 3.308 0.03 1 31 83 1 HEM HMD2 H 3.308 0.03 1 32 83 1 HEM HMD3 H 3.308 0.03 1 stop_ save_