data_16842 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N resonance assignments for fully reduced triheme cytochrome PpcA from Geobacter sulfurreducens ; _BMRB_accession_number 16842 _BMRB_flat_file_name bmr16842.str _Entry_type original _Submission_date 2010-04-06 _Accession_date 2010-04-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgado Leonor . . 2 Paixao Vitor B. . 3 Bruix Marta . . 4 Salgueiro Carlos A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 482 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-15 update author 'update chemical shifts' 2011-05-23 original author 'original release' stop_ _Original_release_date 2015-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H and 15N resonance assignments for fully reduced triheme cytochrome PpcA from Geobacter sulfurreducens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21069484 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgado Leonor B. . 2 Paixao Vitor . . 3 Salgueiro Carlos A. . 4 Bruix Marta . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 113 _Page_last 116 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PpcA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PpcA_backbone $PpcA 'Heme I' $HEM 'Heme III' $HEM 'Heme IV' $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_PpcA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PpcA_backbone _Molecular_mass 7748.196 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ADDIVLKAKNGDVKFPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASP 4 ILE 5 VAL 6 LEU 7 LYS 8 ALA 9 LYS 10 ASN 11 GLY 12 ASP 13 VAL 14 LYS 15 PHE 16 PRO 17 HIS 18 LYS 19 ALA 20 HIS 21 GLN 22 LYS 23 ALA 24 VAL 25 PRO 26 ASP 27 CYS 28 LYS 29 LYS 30 CYS 31 HIS 32 GLU 33 LYS 34 GLY 35 PRO 36 GLY 37 LYS 38 ILE 39 GLU 40 GLY 41 PHE 42 GLY 43 LYS 44 GLU 45 MET 46 ALA 47 HIS 48 GLY 49 LYS 50 GLY 51 CYS 52 LYS 53 GLY 54 CYS 55 HIS 56 GLU 57 GLU 58 MET 59 LYS 60 LYS 61 GLY 62 PRO 63 THR 64 LYS 65 CYS 66 GLY 67 GLU 68 CYS 69 HIS 70 LYS 71 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 18787 F15L_polypeptide 100.00 71 98.59 98.59 6.98e-39 PDB 1OS6 "Cytochrome C7 (Ppca) From Geobacter Sulfurreducens" 100.00 71 100.00 100.00 1.40e-39 PDB 2LDO "Solution Structure Of Triheme Cytochrome Ppca From Geobacter Sulfurreducens Reveals The Structural Origin Of The Redox-Bohr Eff" 100.00 71 100.00 100.00 1.40e-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 98.59 98.59 6.98e-39 PDB 3SEL "Ppca M58n Mutant" 100.00 71 98.59 98.59 1.41e-38 PDB 3SJ0 "Ppca Mutant M58s" 100.00 71 98.59 98.59 1.05e-38 PDB 3SJ1 "Ppca M58d Mutant" 100.00 71 98.59 98.59 2.57e-38 PDB 3SJ4 "Ppca Mutant M58k" 100.00 71 98.59 98.59 1.70e-38 PDB 4HAJ "Crystal Structure Of Ppca K9e Mutant" 100.00 71 98.59 100.00 4.19e-39 PDB 4HB6 "Crystal Structure Of Ppca K22e Mutant" 100.00 71 98.59 100.00 4.19e-39 PDB 4HB8 "Crystal Structure Of Ppca K22q Mutant" 100.00 71 98.59 100.00 2.68e-39 PDB 4HBF "Crystal Structure Of Ppca V13a Mutant" 100.00 71 98.59 98.59 5.56e-39 PDB 4HC3 "Crystal Structure Of Ppca V13t Mutant" 100.00 71 98.59 98.59 4.19e-39 PDB 4HDL "Crystal Structure Of Ppca F15l Mutant" 100.00 71 98.59 98.59 6.98e-39 GB AAN40982 "PpcA [Geobacter sulfurreducens]" 100.00 91 100.00 100.00 2.93e-40 GB AAR33943 "cytochrome c [Geobacter sulfurreducens PCA]" 100.00 91 100.00 100.00 2.93e-40 GB ADI83454 "cytochrome c, 3 heme-binding sites [Geobacter sulfurreducens KN400]" 100.00 91 100.00 100.00 2.93e-40 GB AJY70365 "cytochrome C [Geobacter sulfurreducens]" 100.00 91 100.00 100.00 2.93e-40 REF NP_951670 "cytochrome c [Geobacter sulfurreducens PCA]" 100.00 91 100.00 100.00 2.93e-40 REF WP_010941274 "cytochrome C [Geobacter sulfurreducens]" 100.00 91 100.00 100.00 2.93e-40 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 no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:29:58 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1A C1A C . 0 . ? C1B C1B C . 0 . ? C1C C1C C . 0 . ? C1D C1D C . 0 . ? C2A C2A C . 0 . ? C2B C2B C . 0 . ? C2C C2C C . 0 . ? C2D C2D C . 0 . ? C3A C3A C . 0 . ? C3B C3B C . 0 . ? C3C C3C C . 0 . ? C3D C3D C . 0 . ? C4A C4A C . 0 . ? C4B C4B C . 0 . ? C4C C4C C . 0 . ? C4D C4D C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CGA CGA C . 0 . ? CGD CGD C . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? CMA CMA C . 0 . ? CMB CMB C . 0 . ? CMC CMC C . 0 . ? CMD CMD C . 0 . ? FE FE FE . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HAB HAB H . 0 . ? HAC HAC H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? O1A O1A O . 0 . ? O1D O1D O . 0 . ? O2A O2A O . 0 . ? O2D O2D O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? SING CHD C4C ? ? DOUB CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB NB C1B ? ? SING NB C4B ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? DOUB C3C C4C ? ? SING C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING ND C1D ? ? DOUB ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state '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 _Gene_mnemonic $PpcA 'Geobacter sulfurreducens' 35554 Bacteria . Geobacter sulfurreducens 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 $PpcA 'recombinant technology' . Escherichia coli . pCK32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PpcA_1H _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcA 1 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_PpcA_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcA 1 mM [U-15N] 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_PpcA_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcA 1 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' D2O 100 % '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 . . stop_ loop_ _Task 'structure solution calculation' stop_ _Details 'Extended version of the program DYANA' save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'rms and mean structure calculations' superimposition 'visual inspection' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'Identification and classification of the consensus secondary structure' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $PpcA_15N save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $PpcA_15N save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $PpcA_15N save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $PpcA_1H save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $PpcA_1H save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $PpcA_1H 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_ #################### # 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcA_1H stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PpcA_backbone _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 3.775 0.004 1 2 1 1 ALA HB H 1.269 0.000 1 3 2 2 ASP HA H 4.814 0.002 1 4 2 2 ASP HB2 H 2.200 0.002 2 5 2 2 ASP HB3 H 3.754 0.004 2 6 3 3 ASP H H 7.355 0.002 1 7 3 3 ASP HA H 4.611 0.002 1 8 3 3 ASP HB2 H 2.017 0.001 2 9 3 3 ASP HB3 H 2.059 0.002 2 10 3 3 ASP N N 116.929 0.000 1 11 4 4 ILE H H 8.348 0.002 1 12 4 4 ILE HA H 4.004 0.002 1 13 4 4 ILE HB H 1.473 0.004 1 14 4 4 ILE HD1 H -0.486 0.007 1 15 4 4 ILE HG12 H 0.534 0.003 2 16 4 4 ILE HG2 H 1.016 0.001 1 17 4 4 ILE N N 121.916 0.000 1 18 5 5 VAL H H 8.792 0.002 1 19 5 5 VAL HA H 4.494 0.001 1 20 5 5 VAL HB H 1.984 0.002 1 21 5 5 VAL HG1 H 0.747 0.002 1 22 5 5 VAL HG2 H 0.857 0.006 1 23 5 5 VAL N N 128.142 0.000 1 24 6 6 LEU H H 9.545 0.001 1 25 6 6 LEU HA H 4.963 0.002 1 26 6 6 LEU HB2 H 2.501 0.004 1 27 6 6 LEU HB3 H 2.211 0.005 1 28 6 6 LEU HD1 H 1.634 0.002 1 29 6 6 LEU HD2 H 1.432 0.004 1 30 6 6 LEU HG H 2.156 0.005 1 31 6 6 LEU N N 133.341 0.000 1 32 7 7 LYS H H 8.614 0.006 1 33 7 7 LYS HA H 4.270 0.005 1 34 7 7 LYS HB2 H 1.785 0.001 2 35 7 7 LYS HB3 H 1.921 0.002 2 36 7 7 LYS HD2 H 1.714 0.000 2 37 7 7 LYS HD3 H 1.750 0.002 2 38 7 7 LYS HE2 H 3.062 0.005 2 39 7 7 LYS HE3 H 3.124 0.001 2 40 7 7 LYS HG2 H 1.514 0.002 2 41 7 7 LYS HG3 H 1.642 0.002 2 42 7 7 LYS N N 124.135 0.000 1 43 8 8 ALA H H 8.653 0.002 1 44 8 8 ALA HA H 4.868 0.007 1 45 8 8 ALA HB H 0.839 0.002 1 46 8 8 ALA N N 124.079 0.000 1 47 9 9 LYS H H 10.359 0.001 1 48 9 9 LYS HA H 4.012 0.002 1 49 9 9 LYS HB2 H 1.959 0.003 2 50 9 9 LYS HB3 H 1.891 0.002 2 51 9 9 LYS HD2 H 1.850 0.003 2 52 9 9 LYS HE2 H 3.176 0.005 2 53 9 9 LYS HG2 H 1.582 0.003 2 54 9 9 LYS N N 125.272 0.000 1 55 10 10 ASN H H 8.849 0.002 1 56 10 10 ASN HA H 4.289 0.003 1 57 10 10 ASN HB2 H 1.877 0.004 1 58 10 10 ASN HB3 H 2.145 0.005 1 59 10 10 ASN HD21 H 1.093 0.003 2 60 10 10 ASN HD22 H 5.463 0.003 2 61 10 10 ASN N N 114.016 0.000 1 62 10 10 ASN ND2 N 109.040 0.012 1 63 11 11 GLY H H 6.963 0.003 1 64 11 11 GLY HA2 H 3.085 0.003 1 65 11 11 GLY HA3 H 3.463 0.004 1 66 11 11 GLY N N 110.585 0.000 1 67 12 12 ASP H H 8.080 0.002 1 68 12 12 ASP HA H 4.291 0.005 1 69 12 12 ASP HB2 H 2.255 0.005 1 70 12 12 ASP HB3 H 2.372 0.002 1 71 12 12 ASP N N 129.379 0.000 1 72 13 13 VAL H H 8.613 0.003 1 73 13 13 VAL HA H 4.187 0.003 1 74 13 13 VAL HB H 2.368 0.004 1 75 13 13 VAL HG1 H 1.529 0.003 1 76 13 13 VAL HG2 H -0.834 0.002 1 77 13 13 VAL N N 121.753 0.000 1 78 14 14 LYS H H 9.005 0.001 1 79 14 14 LYS HA H 4.499 0.002 1 80 14 14 LYS HB2 H 1.772 0.005 1 81 14 14 LYS HB3 H 1.918 0.004 1 82 14 14 LYS HD2 H 1.630 0.004 2 83 14 14 LYS HE2 H 2.857 0.000 2 84 14 14 LYS HG2 H 1.105 0.005 2 85 14 14 LYS HG3 H 1.247 0.004 2 86 14 14 LYS N N 129.348 0.000 1 87 15 15 PHE H H 9.220 0.002 1 88 15 15 PHE HA H 5.518 0.002 1 89 15 15 PHE HB2 H 3.452 0.002 1 90 15 15 PHE HB3 H 3.266 0.009 1 91 15 15 PHE HD1 H 6.105 0.001 3 92 15 15 PHE HD2 H 5.549 0.001 3 93 15 15 PHE HE1 H 6.239 0.004 3 94 15 15 PHE HE2 H 0.716 0.002 3 95 15 15 PHE HZ H 5.905 0.001 1 96 15 15 PHE N N 128.576 0.000 1 97 16 16 PRO HA H 4.580 0.005 1 98 16 16 PRO HB2 H 1.584 0.002 2 99 16 16 PRO HD2 H 2.692 0.002 2 100 16 16 PRO HD3 H 4.405 0.001 2 101 16 16 PRO HG2 H 0.680 0.003 1 102 16 16 PRO HG3 H 1.838 0.003 1 103 17 17 HIS H H 6.606 0.001 1 104 17 17 HIS HA H 0.927 0.004 1 105 17 17 HIS HB2 H 0.536 0.004 2 106 17 17 HIS HB3 H 1.158 0.002 2 107 17 17 HIS HD1 H 8.681 0.002 1 108 17 17 HIS HD2 H -0.484 0.005 1 109 17 17 HIS HE1 H 1.227 0.004 1 110 17 17 HIS N N 132.191 0.000 1 111 17 17 HIS ND1 N 166.694 0.000 1 112 18 18 LYS H H 7.304 0.003 1 113 18 18 LYS HA H 2.633 0.003 1 114 18 18 LYS HB2 H 0.966 0.002 2 115 18 18 LYS HB3 H 1.165 0.005 2 116 18 18 LYS HD2 H 1.022 0.000 2 117 18 18 LYS HE2 H 2.485 0.007 2 118 18 18 LYS HG2 H 0.684 0.004 2 119 18 18 LYS HG3 H 0.748 0.005 2 120 18 18 LYS N N 118.010 0.000 1 121 19 19 ALA H H 7.073 0.003 1 122 19 19 ALA HA H 3.397 0.003 1 123 19 19 ALA HB H 0.682 0.000 1 124 19 19 ALA N N 120.296 0.000 1 125 20 20 HIS H H 6.332 0.002 1 126 20 20 HIS HA H 2.503 0.002 1 127 20 20 HIS HB2 H 1.053 0.004 1 128 20 20 HIS HB3 H 1.497 0.003 1 129 20 20 HIS HD1 H 7.917 0.003 1 130 20 20 HIS HD2 H 1.106 0.003 1 131 20 20 HIS HE1 H 1.165 0.002 1 132 20 20 HIS N N 116.314 0.000 1 133 20 20 HIS ND1 N 163.583 0.000 1 134 21 21 GLN H H 6.891 0.002 1 135 21 21 GLN HA H 4.049 0.004 1 136 21 21 GLN HB2 H 1.553 0.005 1 137 21 21 GLN HB3 H 1.450 0.003 1 138 21 21 GLN HE21 H 1.103 0.001 2 139 21 21 GLN HE22 H 4.556 0.001 2 140 21 21 GLN HG2 H 0.305 0.002 2 141 21 21 GLN HG3 H 1.328 0.006 2 142 21 21 GLN N N 117.409 0.000 1 143 21 21 GLN NE2 N 105.393 0.056 1 144 22 22 LYS H H 6.632 0.003 1 145 22 22 LYS HA H 4.013 0.002 1 146 22 22 LYS HB2 H 1.529 0.003 2 147 22 22 LYS HB3 H 1.615 0.003 2 148 22 22 LYS HD2 H 1.449 0.005 2 149 22 22 LYS HE2 H 2.785 0.001 2 150 22 22 LYS HG2 H 1.208 0.005 2 151 22 22 LYS HG3 H 1.277 0.002 2 152 22 22 LYS N N 115.057 0.000 1 153 23 23 ALA H H 6.991 0.002 1 154 23 23 ALA HA H 4.217 0.003 1 155 23 23 ALA HB H 1.227 0.002 1 156 23 23 ALA N N 120.221 0.000 1 157 24 24 VAL H H 8.386 0.003 1 158 24 24 VAL HA H 4.615 0.001 1 159 24 24 VAL HB H 2.728 0.002 1 160 24 24 VAL HG1 H 1.535 0.002 1 161 24 24 VAL HG2 H 1.306 0.002 1 162 24 24 VAL N N 120.630 0.000 1 163 25 25 PRO HA H 4.770 0.003 1 164 25 25 PRO HB2 H 2.199 0.003 2 165 25 25 PRO HB3 H 2.385 0.002 2 166 25 25 PRO HD2 H 3.676 0.004 2 167 25 25 PRO HD3 H 3.898 0.001 2 168 25 25 PRO HG2 H 2.094 0.002 2 169 26 26 ASP H H 7.827 0.004 1 170 26 26 ASP HA H 5.107 0.003 1 171 26 26 ASP HB2 H 2.763 0.003 1 172 26 26 ASP HB3 H 3.011 0.007 1 173 26 26 ASP N N 117.455 0.000 1 174 27 27 CYS H H 8.574 0.004 1 175 27 27 CYS HA H 4.986 0.003 1 176 27 27 CYS HB2 H 2.582 0.005 2 177 27 27 CYS HB3 H 2.480 0.005 2 178 27 27 CYS N N 123.666 0.000 1 179 28 28 LYS H H 8.107 0.002 1 180 28 28 LYS HA H 3.519 0.003 1 181 28 28 LYS HB2 H 1.265 0.004 2 182 28 28 LYS HB3 H 1.737 0.001 2 183 28 28 LYS HD2 H 1.605 0.000 2 184 28 28 LYS HE2 H 2.905 0.002 2 185 28 28 LYS HG2 H 1.634 0.001 2 186 28 28 LYS HG3 H 1.334 0.001 2 187 28 28 LYS N N 114.398 0.000 1 188 29 29 LYS H H 7.776 0.003 1 189 29 29 LYS HA H 4.061 0.003 1 190 29 29 LYS HB2 H 1.894 0.003 2 191 29 29 LYS HB3 H 2.158 0.002 2 192 29 29 LYS HD2 H 1.970 0.002 2 193 29 29 LYS HD3 H 2.067 0.000 2 194 29 29 LYS HE2 H 3.370 0.003 2 195 29 29 LYS HG2 H 1.819 0.003 2 196 29 29 LYS HG3 H 2.248 0.004 2 197 29 29 LYS N N 118.555 0.000 1 198 30 30 CYS H H 6.309 0.004 1 199 30 30 CYS HA H 4.654 0.005 1 200 30 30 CYS HB2 H 1.026 0.004 1 201 30 30 CYS HB3 H 2.264 0.002 1 202 30 30 CYS N N 111.535 0.002 1 203 31 31 HIS H H 7.125 0.002 1 204 31 31 HIS HA H 3.118 0.005 1 205 31 31 HIS HB2 H 0.898 0.003 2 206 31 31 HIS HD1 H 8.500 0.002 1 207 31 31 HIS HD2 H 0.563 0.002 1 208 31 31 HIS HE1 H 1.394 0.003 1 209 31 31 HIS N N 118.451 0.000 1 210 31 31 HIS ND1 N 163.533 0.000 1 211 32 32 GLU H H 8.019 0.003 1 212 32 32 GLU HA H 3.722 0.002 1 213 32 32 GLU HB2 H 1.740 0.004 2 214 32 32 GLU HB3 H 1.858 0.005 2 215 32 32 GLU HG2 H 2.062 0.005 2 216 32 32 GLU N N 125.219 0.000 1 217 33 33 LYS H H 8.211 0.004 1 218 33 33 LYS HA H 4.245 0.005 1 219 33 33 LYS HB2 H 1.433 0.004 1 220 33 33 LYS HB3 H 1.887 0.002 1 221 33 33 LYS HD2 H 1.522 0.001 2 222 33 33 LYS HE2 H 2.869 0.005 2 223 33 33 LYS HG2 H 1.172 0.004 2 224 33 33 LYS HG3 H 1.299 0.005 2 225 33 33 LYS N N 114.956 0.000 1 226 34 34 GLY H H 6.658 0.003 1 227 34 34 GLY HA2 H 3.351 0.003 2 228 34 34 GLY HA3 H 4.026 0.002 2 229 34 34 GLY N N 107.392 0.000 1 230 35 35 PRO HA H 0.741 0.002 1 231 35 35 PRO HB2 H 1.692 0.005 2 232 35 35 PRO HB3 H 1.734 0.004 2 233 35 35 PRO HD2 H 3.131 0.004 2 234 35 35 PRO HD3 H 3.223 0.002 2 235 35 35 PRO HG2 H 1.156 0.004 2 236 35 35 PRO HG3 H 2.073 0.001 2 237 36 36 GLY H H 3.888 0.004 1 238 36 36 GLY HA2 H 3.362 0.003 2 239 36 36 GLY HA3 H 4.023 0.002 2 240 36 36 GLY N N 109.171 0.000 1 241 37 37 LYS H H 7.982 0.003 1 242 37 37 LYS HA H 4.121 0.002 1 243 37 37 LYS HB2 H 1.694 0.001 2 244 37 37 LYS HD2 H 1.915 0.001 2 245 37 37 LYS HG2 H 1.644 0.002 2 246 37 37 LYS HG3 H 1.798 0.000 2 247 37 37 LYS N N 116.609 0.000 1 248 38 38 ILE H H 10.233 0.003 1 249 38 38 ILE HA H 3.718 0.002 1 250 38 38 ILE HB H 1.599 0.003 1 251 38 38 ILE HD1 H -0.470 0.002 1 252 38 38 ILE HG12 H -0.203 0.003 1 253 38 38 ILE HG13 H 0.660 0.006 1 254 38 38 ILE HG2 H 0.827 0.003 1 255 38 38 ILE N N 128.245 0.000 1 256 39 39 GLU H H 8.626 0.004 1 257 39 39 GLU HA H 4.050 0.002 1 258 39 39 GLU HB2 H 1.893 0.003 2 259 39 39 GLU HG2 H 2.206 0.004 2 260 39 39 GLU N N 130.735 0.000 1 261 40 40 GLY H H 9.163 0.002 1 262 40 40 GLY HA2 H 3.809 0.008 2 263 40 40 GLY HA3 H 4.136 0.006 2 264 40 40 GLY N N 113.031 0.000 1 265 41 41 PHE H H 8.006 0.005 1 266 41 41 PHE HA H 4.408 0.002 1 267 41 41 PHE HB2 H 3.369 0.002 1 268 41 41 PHE HB3 H 3.293 0.002 1 269 41 41 PHE HD2 H 7.654 0.004 3 270 41 41 PHE HE2 H 7.993 0.007 3 271 41 41 PHE HZ H 8.257 0.003 1 272 41 41 PHE N N 121.572 0.000 1 273 42 42 GLY H H 5.929 0.004 1 274 42 42 GLY HA2 H 4.286 0.003 2 275 42 42 GLY N N 114.663 0.000 1 276 43 43 LYS H H 8.962 0.002 1 277 43 43 LYS HA H 2.433 0.004 1 278 43 43 LYS HB2 H 1.394 0.003 2 279 43 43 LYS HD2 H 1.288 0.003 2 280 43 43 LYS HD3 H -0.599 0.002 2 281 43 43 LYS HE2 H 2.177 0.001 2 282 43 43 LYS HE3 H 2.268 0.003 2 283 43 43 LYS HG2 H -1.275 0.002 2 284 43 43 LYS HG3 H 1.757 0.001 2 285 43 43 LYS N N 122.906 0.000 1 286 44 44 GLU H H 8.071 0.002 1 287 44 44 GLU HA H 3.117 0.003 1 288 44 44 GLU HB2 H 1.617 0.006 2 289 44 44 GLU HB3 H 1.668 0.004 2 290 44 44 GLU HG2 H 1.964 0.001 2 291 44 44 GLU HG3 H 2.004 0.004 2 292 44 44 GLU N N 114.891 0.000 1 293 45 45 MET H H 7.647 0.004 1 294 45 45 MET HA H 3.931 0.003 1 295 45 45 MET HB2 H 2.399 0.003 2 296 45 45 MET HB3 H 1.762 0.004 2 297 45 45 MET HE H 2.119 0.003 1 298 45 45 MET HG2 H 2.612 0.002 2 299 45 45 MET HG3 H 1.674 0.005 2 300 45 45 MET N N 117.869 0.000 1 301 46 46 ALA H H 8.009 0.004 1 302 46 46 ALA HA H 4.095 0.003 1 303 46 46 ALA HB H 0.817 0.002 1 304 46 46 ALA N N 122.299 0.000 1 305 47 47 HIS H H 6.989 0.002 1 306 47 47 HIS HA H 2.763 0.004 1 307 47 47 HIS HB2 H 1.419 0.004 2 308 47 47 HIS HB3 H 1.564 0.007 2 309 47 47 HIS HD1 H 9.601 0.002 1 310 47 47 HIS HD2 H 0.700 0.005 1 311 47 47 HIS HE1 H 1.498 0.000 1 312 47 47 HIS N N 113.277 0.000 1 313 47 47 HIS ND1 N 164.829 0.000 1 314 48 48 GLY H H 6.716 0.002 1 315 48 48 GLY HA2 H 4.029 0.003 1 316 48 48 GLY HA3 H 3.355 0.001 1 317 48 48 GLY N N 109.441 0.000 1 318 49 49 LYS H H 8.754 0.002 1 319 49 49 LYS HA H 3.748 0.003 1 320 49 49 LYS HB2 H 1.888 0.002 2 321 49 49 LYS HD2 H 1.674 0.002 2 322 49 49 LYS HE2 H 2.996 0.001 2 323 49 49 LYS HG2 H 1.471 0.003 2 324 49 49 LYS N N 124.763 0.000 1 325 50 50 GLY H H 8.484 0.003 1 326 50 50 GLY HA2 H 4.408 0.001 1 327 50 50 GLY HA3 H 3.746 0.004 1 328 50 50 GLY N N 105.588 0.000 1 329 51 51 CYS H H 6.721 0.002 1 330 51 51 CYS HA H 5.646 0.003 1 331 51 51 CYS HB2 H 3.610 0.002 1 332 51 51 CYS HB3 H 2.627 0.001 1 333 51 51 CYS N N 111.007 0.000 1 334 52 52 LYS H H 7.998 0.002 1 335 52 52 LYS HA H 2.504 0.003 1 336 52 52 LYS HB2 H 1.289 0.003 2 337 52 52 LYS HG2 H 1.038 0.005 2 338 52 52 LYS HG3 H 1.081 0.004 2 339 52 52 LYS N N 120.154 0.000 1 340 53 53 GLY H H 8.521 0.002 1 341 53 53 GLY HA2 H 3.591 0.002 1 342 53 53 GLY HA3 H 3.349 0.003 1 343 53 53 GLY N N 102.454 0.000 1 344 54 54 CYS H H 6.597 0.002 1 345 54 54 CYS HA H 4.423 0.002 1 346 54 54 CYS HB2 H 2.452 0.003 2 347 54 54 CYS HB3 H 3.709 0.005 2 348 54 54 CYS N N 120.751 0.005 1 349 55 55 HIS H H 5.405 0.002 1 350 55 55 HIS HA H 3.741 0.005 1 351 55 55 HIS HB2 H 1.649 0.006 1 352 55 55 HIS HB3 H 1.427 0.006 1 353 55 55 HIS HD1 H 9.601 0.002 1 354 55 55 HIS HD2 H 1.085 0.003 1 355 55 55 HIS HE1 H 1.590 0.003 1 356 55 55 HIS N N 117.652 0.000 1 357 55 55 HIS ND1 N 164.845 0.000 1 358 56 56 GLU H H 7.993 0.002 1 359 56 56 GLU HA H 3.648 0.003 1 360 56 56 GLU HB2 H 1.954 0.003 2 361 56 56 GLU HB3 H 1.785 0.001 2 362 56 56 GLU HG2 H 1.863 0.001 2 363 56 56 GLU HG3 H 2.116 0.005 2 364 56 56 GLU N N 116.899 0.000 1 365 57 57 GLU H H 7.527 0.002 1 366 57 57 GLU HA H 4.041 0.002 1 367 57 57 GLU HB2 H 2.207 0.003 2 368 57 57 GLU HG2 H 2.326 0.004 2 369 57 57 GLU HG3 H 2.394 0.001 2 370 57 57 GLU N N 120.415 0.000 1 371 58 58 MET H H 8.859 0.002 1 372 58 58 MET HA H 4.378 0.003 1 373 58 58 MET HB2 H 2.239 0.004 1 374 58 58 MET HB3 H 2.410 0.003 1 375 58 58 MET HE H 2.667 0.003 1 376 58 58 MET HG2 H 2.969 0.004 2 377 58 58 MET HG3 H 3.420 0.001 2 378 58 58 MET N N 115.185 0.000 1 379 59 59 LYS H H 7.711 0.002 1 380 59 59 LYS HA H 3.730 0.004 1 381 59 59 LYS HB2 H 2.167 0.002 2 382 59 59 LYS HB3 H 1.378 0.002 2 383 59 59 LYS HD2 H 1.951 0.004 2 384 59 59 LYS HG2 H 1.339 0.003 2 385 59 59 LYS N N 114.315 0.000 1 386 60 60 LYS H H 7.592 0.003 1 387 60 60 LYS HA H 4.311 0.001 1 388 60 60 LYS HB2 H 1.666 0.004 2 389 60 60 LYS HB3 H 2.098 0.003 2 390 60 60 LYS HD2 H 1.894 0.000 2 391 60 60 LYS HD3 H 1.798 0.000 2 392 60 60 LYS HE2 H 3.306 0.002 2 393 60 60 LYS HG2 H 1.624 0.004 2 394 60 60 LYS HG3 H 2.054 0.005 2 395 60 60 LYS N N 118.457 0.000 1 396 61 61 GLY H H 7.566 0.001 1 397 61 61 GLY HA2 H 2.558 0.003 1 398 61 61 GLY HA3 H 1.148 0.006 1 399 61 61 GLY N N 103.599 0.000 1 400 62 62 PRO HA H 3.980 0.001 1 401 62 62 PRO HB2 H 1.974 0.002 2 402 62 62 PRO HB3 H 2.014 0.005 2 403 62 62 PRO HD2 H -0.711 0.002 1 404 62 62 PRO HD3 H 2.453 0.004 1 405 62 62 PRO HG2 H 1.017 0.005 1 406 62 62 PRO HG3 H 1.911 0.001 1 407 63 63 THR H H 8.305 0.002 1 408 63 63 THR HA H 4.409 0.003 1 409 63 63 THR HB H 4.265 0.002 1 410 63 63 THR HG2 H 0.694 0.002 1 411 63 63 THR N N 108.684 0.000 1 412 64 64 LYS H H 8.462 0.002 1 413 64 64 LYS HA H 5.157 0.005 1 414 64 64 LYS HB2 H 1.707 0.003 1 415 64 64 LYS HB3 H 2.140 0.004 1 416 64 64 LYS HD2 H 1.730 0.001 2 417 64 64 LYS HE2 H 3.024 0.000 2 418 64 64 LYS HG2 H 1.534 0.002 2 419 64 64 LYS HG3 H 1.585 0.002 2 420 64 64 LYS N N 124.087 0.000 1 421 65 65 CYS H H 8.755 0.002 1 422 65 65 CYS HA H 4.829 0.008 1 423 65 65 CYS HB2 H 2.741 0.004 2 424 65 65 CYS HB3 H 2.844 0.004 2 425 65 65 CYS N N 117.936 0.000 1 426 66 66 GLY H H 8.855 0.002 1 427 66 66 GLY HA2 H 3.527 0.003 2 428 66 66 GLY HA3 H 3.952 0.002 2 429 66 66 GLY N N 101.786 0.000 1 430 67 67 GLU H H 7.719 0.002 1 431 67 67 GLU HA H 4.181 0.003 1 432 67 67 GLU HB2 H 2.409 0.004 2 433 67 67 GLU HB3 H 2.319 0.004 2 434 67 67 GLU HG2 H 2.140 0.006 2 435 67 67 GLU HG3 H 2.228 0.003 2 436 67 67 GLU N N 116.438 0.000 1 437 68 68 CYS H H 6.447 0.002 1 438 68 68 CYS HA H 4.708 0.001 1 439 68 68 CYS HB2 H 1.322 0.004 1 440 68 68 CYS HB3 H 2.112 0.005 1 441 68 68 CYS N N 114.494 0.005 1 442 69 69 HIS H H 6.893 0.002 1 443 69 69 HIS HA H 2.770 0.005 1 444 69 69 HIS HB2 H 1.240 0.007 2 445 69 69 HIS HB3 H 1.020 0.006 2 446 69 69 HIS HD1 H 9.004 0.003 1 447 69 69 HIS HD2 H 0.746 0.002 1 448 69 69 HIS HE1 H 0.912 0.000 1 449 69 69 HIS N N 118.048 0.000 1 450 69 69 HIS ND1 N 166.312 0.000 1 451 70 70 LYS H H 7.032 0.003 1 452 70 70 LYS HA H 4.233 0.002 1 453 70 70 LYS HB2 H 1.638 0.002 2 454 70 70 LYS HD2 H 1.593 0.000 2 455 70 70 LYS HE2 H 2.953 0.003 2 456 70 70 LYS HG2 H 1.146 0.004 2 457 70 70 LYS HG3 H 1.204 0.004 2 458 70 70 LYS N N 123.359 0.000 1 459 71 71 LYS H H 7.871 0.001 1 460 71 71 LYS HA H 3.927 0.003 1 461 71 71 LYS HB2 H 1.519 0.002 2 462 71 71 LYS HB3 H 1.637 0.003 2 463 71 71 LYS HD2 H 1.490 0.000 2 464 71 71 LYS HE2 H 2.817 0.002 2 465 71 71 LYS HG2 H 1.222 0.004 2 466 71 71 LYS N N 128.307 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcA_1H stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Heme I' _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 HAD1 H 3.363 0.005 2 2 130 1 HEM HAD2 H 4.216 0.002 2 3 130 1 HEM HAA1 H 3.906 0.002 2 4 130 1 HEM HAA2 H 3.964 0.004 2 5 130 1 HEM HHC H 9.601 0.003 1 6 130 1 HEM HBD1 H 2.507 0.003 2 7 130 1 HEM HBD2 H 3.068 0.003 2 8 130 1 HEM HBA1 H 2.939 0.005 2 9 130 1 HEM HBA2 H 2.993 0.006 2 10 130 1 HEM HHD H 9.076 0.002 1 11 130 1 HEM HHB H 9.454 0.001 1 12 130 1 HEM HHA H 9.218 0.002 1 13 130 1 HEM HAB H 6.259 0.005 1 14 130 1 HEM HAC H 6.242 0.002 1 15 130 1 HEM HMB1 H 3.523 0.002 1 16 130 1 HEM HMB2 H 3.523 0.002 1 17 130 1 HEM HMB3 H 3.523 0.002 1 18 130 1 HEM HMC1 H 3.525 0.002 1 19 130 1 HEM HMC2 H 3.525 0.002 1 20 130 1 HEM HMC3 H 3.525 0.002 1 21 130 1 HEM HMD1 H 2.507 0.001 1 22 130 1 HEM HMD2 H 2.507 0.001 1 23 130 1 HEM HMD3 H 2.507 0.001 1 24 130 1 HEM HMA1 H 3.305 0.004 1 25 130 1 HEM HMA2 H 3.305 0.004 1 26 130 1 HEM HMA3 H 3.305 0.004 1 27 130 1 HEM HBB1 H 2.088 0.003 1 28 130 1 HEM HBB2 H 2.088 0.003 1 29 130 1 HEM HBC1 H 1.750 0.003 1 30 130 1 HEM HBC2 H 1.750 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcA_1H stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Heme III' _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 HAD1 H 3.787 0.004 2 2 154 1 HEM HAD2 H 4.132 0.004 2 3 154 1 HEM HAA1 H 4.120 0.000 2 4 154 1 HEM HAA2 H 4.188 0.002 2 5 154 1 HEM HHC H 10.530 0.003 1 6 154 1 HEM HBD1 H 2.798 0.005 2 7 154 1 HEM HBD2 H 2.937 0.001 2 8 154 1 HEM HBA1 H 3.218 0.003 2 9 154 1 HEM HHD H 9.808 0.003 1 10 154 1 HEM HHB H 10.102 0.001 1 11 154 1 HEM HHA H 9.416 0.003 1 12 154 1 HEM HAB H 6.870 0.004 1 13 154 1 HEM HAC H 6.550 0.003 1 14 154 1 HEM HMB1 H 4.308 0.003 1 15 154 1 HEM HMB2 H 4.308 0.003 1 16 154 1 HEM HMB3 H 4.308 0.003 1 17 154 1 HEM HMC1 H 4.097 0.003 1 18 154 1 HEM HMC2 H 4.097 0.003 1 19 154 1 HEM HMC3 H 4.097 0.003 1 20 154 1 HEM HMD1 H 3.461 0.003 1 21 154 1 HEM HMD2 H 3.461 0.003 1 22 154 1 HEM HMD3 H 3.461 0.003 1 23 154 1 HEM HMA1 H 3.812 0.002 1 24 154 1 HEM HMA2 H 3.812 0.002 1 25 154 1 HEM HMA3 H 3.812 0.002 1 26 154 1 HEM HBB1 H 1.697 0.003 1 27 154 1 HEM HBB2 H 1.697 0.003 1 28 154 1 HEM HBC1 H 2.935 0.003 1 29 154 1 HEM HBC2 H 2.935 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcA_1H stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Heme IV' _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 HAD1 H 3.847 0.004 2 2 168 1 HEM HAD2 H 4.121 0.002 2 3 168 1 HEM HAA1 H 4.428 0.005 2 4 168 1 HEM HAA2 H 3.950 0.003 2 5 168 1 HEM HHC H 8.974 0.002 2 6 168 1 HEM HBD1 H 3.062 0.005 2 7 168 1 HEM HBD2 H 3.677 0.006 2 8 168 1 HEM HBA1 H 3.097 0.005 2 9 168 1 HEM HBA2 H 3.474 0.002 2 10 168 1 HEM HHD H 9.288 0.002 1 11 168 1 HEM HHB H 9.353 0.000 1 12 168 1 HEM HHA H 9.431 0.002 1 13 168 1 HEM HAB H 5.992 0.001 1 14 168 1 HEM HAC H 6.236 0.001 1 15 168 1 HEM HMB1 H 3.580 0.003 1 16 168 1 HEM HMB2 H 3.580 0.003 1 17 168 1 HEM HMB3 H 3.580 0.003 1 18 168 1 HEM HMC1 H 2.978 0.003 1 19 168 1 HEM HMC2 H 2.978 0.003 1 20 168 1 HEM HMC3 H 2.978 0.003 1 21 168 1 HEM HMD1 H 3.907 0.001 1 22 168 1 HEM HMD2 H 3.907 0.001 1 23 168 1 HEM HMD3 H 3.907 0.001 1 24 168 1 HEM HMA1 H 3.307 0.003 1 25 168 1 HEM HMA2 H 3.307 0.003 1 26 168 1 HEM HMA3 H 3.307 0.003 1 27 168 1 HEM HBB1 H 2.023 0.003 1 28 168 1 HEM HBB2 H 2.023 0.003 1 29 168 1 HEM HBC1 H 1.503 0.007 1 30 168 1 HEM HBC2 H 1.503 0.007 1 stop_ save_