data_19985 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone, side chain and heme resonance assignments of the triheme cytochrome PpcD from Geobacter sulfurreducens ; _BMRB_accession_number 19985 _BMRB_flat_file_name bmr19985.str _Entry_type original _Submission_date 2014-05-22 _Accession_date 2014-05-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas Joana M. . 2 Salgueiro Carlos A. . 3 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 479 "13C chemical shifts" 205 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-11 original BMRB . stop_ _Original_release_date 2014-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone, side chain and heme resonance assignments of the triheme cytochrome PpcD from Geobacter sulfurreducens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25209145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dantas Joana M. . 2 Salgueiro Carlos A. . 3 Bruix Marta . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 211 _Page_last 214 _Year 2015 _Details . loop_ _Keyword 'Geobacter sulfurreducens' NMR PpcD multiheme stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PpcD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PpcD $PpcD_polypeptide 'PROTOPORPHYRIN IX CONTAINING FE_1' $entity_HEM 'PROTOPORPHYRIN IX CONTAINING FE_2' $entity_HEM 'PROTOPORPHYRIN IX CONTAINING FE_3' $entity_HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PpcD_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PpcD_polypeptide _Molecular_mass 7713.88 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; HDKVVVLEAKNGNVTFDHKK HAGVKGECKACHETEAGGKI AGMGKDWAHKTCTGCHKEMG KGPTKCGECHKK ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ASP 3 LYS 4 VAL 5 VAL 6 VAL 7 LEU 8 GLU 9 ALA 10 LYS 11 ASN 12 GLY 13 ASN 14 VAL 15 THR 16 PHE 17 ASP 18 HIS 19 LYS 20 LYS 21 HIS 22 ALA 23 GLY 24 VAL 25 LYS 26 GLY 27 GLU 28 CYS 29 LYS 30 ALA 31 CYS 32 HIS 33 GLU 34 THR 35 GLU 36 ALA 37 GLY 38 GLY 39 LYS 40 ILE 41 ALA 42 GLY 43 MET 44 GLY 45 LYS 46 ASP 47 TRP 48 ALA 49 HIS 50 LYS 51 THR 52 CYS 53 THR 54 GLY 55 CYS 56 HIS 57 LYS 58 GLU 59 MET 60 GLY 61 LYS 62 GLY 63 PRO 64 THR 65 LYS 66 CYS 67 GLY 68 GLU 69 CYS 70 HIS 71 LYS 72 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $PpcD_polypeptide 'Geobacter sulfurreducens' 35554 Bacteria . Geobacter sulfurreducens DL1 GSU1024 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 $PpcD_polypeptide 'recombinant technology' . Escherichia coli . pVA203 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PpcD_unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcD_polypeptide 2 mM 'natural abundance' 'PROTOPORPHYRIN IX CONTAINING FE' 6 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' stop_ save_ save_PpcD_15Nlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcD_polypeptide 2 mM '[U-100% 15N]' 'PROTOPORPHYRIN IX CONTAINING FE' 6 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' stop_ save_ save_PpcD_13C15Nlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcD_polypeptide 2 mM '[U-100% 13C; U-100% 15N]' 'PROTOPORPHYRIN IX CONTAINING FE' 6 mM 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # 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 $PpcD_13C15Nlabelled save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $PpcD_13C15Nlabelled save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $PpcD_13C15Nlabelled save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $PpcD_13C15Nlabelled save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $PpcD_13C15Nlabelled save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $PpcD_13C15Nlabelled save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $PpcD_13C15Nlabelled save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $PpcD_13C15Nlabelled save_ save_2D_1H-1H_COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $PpcD_unlabelled save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $PpcD_unlabelled save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $PpcD_unlabelled save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $PpcD_15Nlabelled save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $PpcD_15Nlabelled save_ ####################### # Sample conditions # ####################### save_sample_condition_PpcD_unlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_condition_PpcD_13C15Nlabelled _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_condition_PpcD_15Nlabelled _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 water C 13 protons ppm 4.81 internal indirect . . . 0.25144953 water H 1 protons ppm 4.81 internal direct . . . 1 water N 15 protons ppm 4.81 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcD_13C15Nlabelled $PpcD_unlabelled stop_ _Sample_conditions_label $sample_condition_PpcD_13C15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PpcD _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 HIS HA H 3.165 0.001 1 2 1 1 HIS HB2 H 1.446 0.000 2 3 1 1 HIS HB3 H 2.394 0.001 2 4 1 1 HIS CA C 55.998 0.012 1 5 1 1 HIS CB C 33.110 0.014 1 6 2 2 ASP HA H 3.754 0.028 1 7 2 2 ASP HB2 H 1.986 0.027 2 8 2 2 ASP HB3 H 2.135 0.013 2 9 2 2 ASP CA C 52.208 0.004 1 10 2 2 ASP CB C 40.994 0.015 1 11 3 3 LYS H H 5.157 0.053 1 12 3 3 LYS HA H 3.395 0.021 1 13 3 3 LYS HB2 H 0.161 0.035 2 14 3 3 LYS HB3 H 0.560 0.011 2 15 3 3 LYS HG2 H 0.687 0.004 2 16 3 3 LYS HG3 H 0.736 0.008 2 17 3 3 LYS HD2 H 1.182 0.008 2 18 3 3 LYS HD3 H 1.260 0.004 2 19 3 3 LYS HE2 H 2.774 0.008 2 20 3 3 LYS CA C 56.179 0.025 1 21 3 3 LYS CB C 33.205 0.008 1 22 3 3 LYS CG C 24.140 0.006 1 23 3 3 LYS CD C 28.330 0.011 1 24 3 3 LYS CE C 41.887 0.006 1 25 3 3 LYS N N 118.361 0.000 1 26 4 4 VAL H H 8.325 0.008 1 27 4 4 VAL HA H 4.023 0.010 1 28 4 4 VAL HB H 1.548 0.002 1 29 4 4 VAL HG1 H 0.408 0.003 1 30 4 4 VAL CA C 61.818 0.030 1 31 4 4 VAL CB C 31.434 0.027 1 32 4 4 VAL CG1 C 21.250 0.057 2 33 4 4 VAL N N 128.921 0.000 1 34 5 5 VAL H H 9.022 0.003 1 35 5 5 VAL HA H 4.210 0.006 1 36 5 5 VAL HB H 2.017 0.003 1 37 5 5 VAL HG1 H 1.158 0.006 1 38 5 5 VAL HG2 H 0.555 0.001 1 39 5 5 VAL CA C 60.600 0.037 1 40 5 5 VAL CB C 34.833 0.017 1 41 5 5 VAL CG1 C 21.719 0.054 2 42 5 5 VAL CG2 C 20.228 0.037 2 43 5 5 VAL N N 128.427 0.000 1 44 6 6 VAL H H 8.569 0.004 1 45 6 6 VAL HA H 4.512 0.016 1 46 6 6 VAL HB H 1.908 0.002 1 47 6 6 VAL HG1 H 0.801 0.002 1 48 6 6 VAL HG2 H 0.681 0.002 1 49 6 6 VAL CA C 62.191 0.011 1 50 6 6 VAL CB C 31.794 0.032 1 51 6 6 VAL CG1 C 20.993 0.023 2 52 6 6 VAL CG2 C 21.002 0.003 2 53 6 6 VAL N N 126.259 0.000 1 54 7 7 LEU H H 9.703 0.003 1 55 7 7 LEU HA H 4.797 0.002 1 56 7 7 LEU HB3 H 2.372 0.001 2 57 7 7 LEU HG H 2.125 0.001 1 58 7 7 LEU HD1 H 1.554 0.008 1 59 7 7 LEU HD2 H 1.688 0.003 1 60 7 7 LEU CA C 53.901 0.001 1 61 7 7 LEU CD1 C 24.606 0.063 2 62 7 7 LEU CD2 C 26.774 0.062 2 63 7 7 LEU N N 132.664 0.000 1 64 8 8 GLU H H 8.576 0.003 1 65 8 8 GLU HA H 4.037 0.004 1 66 8 8 GLU HB2 H 1.881 0.001 2 67 8 8 GLU HB3 H 1.945 0.009 2 68 8 8 GLU HG2 H 2.008 0.002 2 69 8 8 GLU HG3 H 2.301 0.002 2 70 8 8 GLU CA C 56.696 0.013 1 71 8 8 GLU CB C 29.795 0.009 1 72 8 8 GLU CG C 37.015 0.024 1 73 8 8 GLU N N 124.702 0.000 1 74 9 9 ALA H H 7.984 0.016 1 75 9 9 ALA HA H 4.727 0.000 1 76 9 9 ALA HB H 0.766 0.006 1 77 9 9 ALA CA C 51.130 0.000 1 78 9 9 ALA CB C 20.826 0.019 1 79 9 9 ALA N N 124.112 0.000 1 80 10 10 LYS H H 10.034 0.002 1 81 10 10 LYS HA H 3.867 0.002 1 82 10 10 LYS HB2 H 1.769 0.002 2 83 10 10 LYS HB3 H 1.793 0.003 2 84 10 10 LYS HG2 H 1.477 0.001 2 85 10 10 LYS HG3 H 1.517 0.002 2 86 10 10 LYS HD2 H 1.714 0.003 2 87 10 10 LYS HD3 H 1.745 0.003 2 88 10 10 LYS HE2 H 3.002 0.037 2 89 10 10 LYS CA C 58.789 0.020 1 90 10 10 LYS CB C 31.802 0.016 1 91 10 10 LYS CG C 24.704 0.012 1 92 10 10 LYS CD C 29.179 0.004 1 93 10 10 LYS CE C 42.011 0.010 1 94 10 10 LYS N N 124.906 0.000 1 95 11 11 ASN H H 8.838 0.008 1 96 11 11 ASN HA H 4.128 0.002 1 97 11 11 ASN HB2 H 1.825 0.031 2 98 11 11 ASN HB3 H 1.978 0.010 2 99 11 11 ASN HD21 H 0.783 0.064 2 100 11 11 ASN HD22 H 5.334 0.026 2 101 11 11 ASN CA C 52.329 0.027 1 102 11 11 ASN CB C 34.405 0.010 1 103 11 11 ASN N N 113.527 0.000 1 104 11 11 ASN ND2 N 107.951 0.002 1 105 12 12 GLY H H 6.804 0.003 1 106 12 12 GLY HA2 H 2.939 0.006 2 107 12 12 GLY HA3 H 3.334 0.004 2 108 12 12 GLY CA C 44.041 0.030 1 109 12 12 GLY N N 109.790 0.000 1 110 13 13 ASN H H 8.032 0.004 1 111 13 13 ASN HA H 4.331 0.003 1 112 13 13 ASN HB2 H 2.285 0.003 2 113 13 13 ASN HB3 H 2.558 0.002 2 114 13 13 ASN HD21 H 6.841 0.001 2 115 13 13 ASN HD22 H 7.161 0.001 2 116 13 13 ASN CA C 53.610 0.037 1 117 13 13 ASN CB C 37.997 0.039 1 118 13 13 ASN N N 126.962 0.000 1 119 13 13 ASN ND2 N 109.867 0.001 1 120 14 14 VAL H H 8.552 0.007 1 121 14 14 VAL HA H 4.230 0.003 1 122 14 14 VAL HB H 2.170 0.007 1 123 14 14 VAL HG1 H 1.587 0.005 1 124 14 14 VAL HG2 H -0.939 0.009 1 125 14 14 VAL CA C 60.593 0.025 1 126 14 14 VAL CB C 34.764 0.030 1 127 14 14 VAL CG1 C 21.342 0.057 2 128 14 14 VAL CG2 C 18.414 0.019 2 129 14 14 VAL N N 122.449 0.000 1 130 15 15 THR H H 9.108 0.003 1 131 15 15 THR HA H 4.657 0.000 1 132 15 15 THR HB H 3.969 0.005 1 133 15 15 THR HG2 H 0.828 0.006 1 134 15 15 THR CA C 63.349 0.003 1 135 15 15 THR CB C 68.851 0.023 1 136 15 15 THR CG2 C 21.514 0.028 1 137 15 15 THR N N 125.026 0.000 1 138 16 16 PHE H H 9.261 0.003 1 139 16 16 PHE HA H 4.285 0.002 1 140 16 16 PHE HB2 H 2.691 0.004 2 141 16 16 PHE HB3 H 2.917 0.004 2 142 16 16 PHE CA C 56.965 0.015 1 143 16 16 PHE CB C 41.657 0.034 1 144 16 16 PHE N N 128.984 0.000 1 145 17 17 ASP H H 7.078 0.002 1 146 17 17 ASP HA H 3.724 0.002 1 147 17 17 ASP HB2 H 1.647 0.003 2 148 17 17 ASP HB3 H 1.827 0.004 2 149 17 17 ASP CA C 50.545 0.036 1 150 17 17 ASP CB C 41.754 0.036 1 151 17 17 ASP N N 125.453 0.000 1 152 18 18 HIS H H 6.309 0.006 1 153 18 18 HIS HA H 1.302 0.003 1 154 18 18 HIS HB2 H 0.709 0.005 2 155 18 18 HIS HB3 H 1.120 0.001 2 156 18 18 HIS HD1 H 9.025 0.002 1 157 18 18 HIS HD2 H 0.914 0.000 1 158 18 18 HIS HE1 H 1.501 0.001 1 159 18 18 HIS CA C 61.469 0.013 1 160 18 18 HIS CB C 26.551 0.013 1 161 18 18 HIS N N 125.236 0.000 1 162 18 18 HIS ND1 N 164.613 0.000 1 163 19 19 LYS H H 7.590 0.009 1 164 19 19 LYS HA H 3.358 0.008 1 165 19 19 LYS HB2 H 1.221 0.005 2 166 19 19 LYS HG2 H 0.855 0.003 2 167 19 19 LYS HG3 H 0.939 0.006 2 168 19 19 LYS HD2 H 1.301 0.002 2 169 19 19 LYS HD3 H 1.330 0.003 2 170 19 19 LYS HE2 H 2.636 0.002 2 171 19 19 LYS CA C 58.788 0.031 1 172 19 19 LYS CB C 30.249 0.049 1 173 19 19 LYS CG C 23.974 0.008 1 174 19 19 LYS CD C 28.163 0.008 1 175 19 19 LYS CE C 40.481 0.043 1 176 19 19 LYS N N 118.031 0.000 1 177 20 20 LYS H H 5.542 0.009 1 178 20 20 LYS HA H 3.403 0.005 1 179 20 20 LYS HB2 H 0.298 0.008 2 180 20 20 LYS HB3 H 0.553 0.005 2 181 20 20 LYS HG2 H 0.723 0.002 2 182 20 20 LYS HG3 H 0.842 0.002 2 183 20 20 LYS HD2 H 1.287 0.002 2 184 20 20 LYS HD3 H 1.452 0.003 2 185 20 20 LYS HE2 H 2.784 0.003 2 186 20 20 LYS CA C 55.085 0.044 1 187 20 20 LYS CB C 31.109 0.060 1 188 20 20 LYS CG C 24.381 0.038 1 189 20 20 LYS CD C 28.354 0.027 1 190 20 20 LYS CE C 41.996 0.028 1 191 20 20 LYS N N 114.738 0.000 1 192 21 21 HIS H H 5.868 0.009 1 193 21 21 HIS HA H 2.907 0.003 1 194 21 21 HIS HB2 H 0.486 0.009 2 195 21 21 HIS HB3 H 2.161 0.003 2 196 21 21 HIS HD1 H 6.669 0.005 1 197 21 21 HIS HD2 H 0.983 0.002 1 198 21 21 HIS HE1 H 1.164 0.001 1 199 21 21 HIS CA C 56.379 0.023 1 200 21 21 HIS CB C 27.550 0.048 1 201 21 21 HIS N N 113.875 0.000 1 202 21 21 HIS ND1 N 162.422 0.000 1 203 22 22 ALA H H 6.365 0.001 1 204 22 22 ALA HA H 4.132 0.006 1 205 22 22 ALA HB H 1.141 0.005 1 206 22 22 ALA CA C 53.413 0.022 1 207 22 22 ALA CB C 18.233 0.033 1 208 22 22 ALA N N 122.800 0.000 1 209 23 23 GLY H H 9.304 0.021 1 210 23 23 GLY HA2 H 3.845 0.009 2 211 23 23 GLY HA3 H 4.171 0.002 2 212 23 23 GLY CA C 45.510 0.010 1 213 23 23 GLY N N 109.465 0.000 1 214 24 24 VAL H H 6.769 0.009 1 215 24 24 VAL HA H 4.520 0.004 1 216 24 24 VAL HB H 2.839 0.003 1 217 24 24 VAL HG1 H 1.142 0.004 1 218 24 24 VAL HG2 H 1.234 0.004 1 219 24 24 VAL CA C 61.690 0.026 1 220 24 24 VAL CB C 33.268 0.039 1 221 24 24 VAL CG1 C 22.794 0.020 2 222 24 24 VAL CG2 C 18.546 0.042 2 223 24 24 VAL N N 112.471 0.000 1 224 25 25 LYS H H 8.992 0.005 1 225 25 25 LYS HA H 4.195 0.004 1 226 25 25 LYS HB2 H 2.012 0.006 2 227 25 25 LYS HB3 H 2.041 0.011 2 228 25 25 LYS HG2 H 1.494 0.004 2 229 25 25 LYS HG3 H 1.642 0.003 2 230 25 25 LYS HD2 H 1.829 0.003 2 231 25 25 LYS HE2 H 3.071 0.003 2 232 25 25 LYS CA C 58.763 0.036 1 233 25 25 LYS CB C 32.002 0.054 1 234 25 25 LYS CG C 24.841 0.049 1 235 25 25 LYS CD C 29.499 0.021 1 236 25 25 LYS CE C 42.143 0.030 1 237 25 25 LYS N N 125.849 0.000 1 238 26 26 GLY H H 8.942 0.002 1 239 26 26 GLY HA2 H 3.573 0.004 2 240 26 26 GLY HA3 H 4.187 0.004 2 241 26 26 GLY CA C 45.016 0.006 1 242 26 26 GLY N N 115.242 0.000 1 243 27 27 GLU H H 8.984 0.008 1 244 27 27 GLU HA H 4.036 0.012 1 245 27 27 GLU HB2 H 2.497 0.013 2 246 27 27 GLU HB3 H 2.705 0.011 2 247 27 27 GLU HG2 H 2.636 0.002 2 248 27 27 GLU HG3 H 2.677 0.003 2 249 27 27 GLU CA C 57.889 0.020 1 250 27 27 GLU CB C 28.410 0.019 1 251 27 27 GLU CG C 37.311 0.013 1 252 27 27 GLU N N 120.816 0.000 1 253 28 28 CYS H H 8.550 0.003 1 254 28 28 CYS HA H 5.427 0.001 1 255 28 28 CYS HB2 H 2.249 0.012 2 256 28 28 CYS HB3 H 2.376 0.011 2 257 28 28 CYS CA C 56.369 0.037 1 258 28 28 CYS CB C 33.827 0.053 1 259 28 28 CYS N N 118.193 0.000 1 260 29 29 LYS H H 7.571 0.001 1 261 29 29 LYS HA H 4.236 0.003 1 262 29 29 LYS HB2 H 1.596 0.002 2 263 29 29 LYS HB3 H 1.835 0.003 2 264 29 29 LYS HG2 H 0.749 0.001 2 265 29 29 LYS HG3 H 1.183 0.005 2 266 29 29 LYS HD2 H 1.494 0.002 2 267 29 29 LYS HE2 H 2.827 0.003 2 268 29 29 LYS HE3 H 2.862 0.004 2 269 29 29 LYS CA C 56.680 0.043 1 270 29 29 LYS CB C 30.538 0.052 1 271 29 29 LYS CG C 25.345 0.052 1 272 29 29 LYS CD C 28.781 0.031 1 273 29 29 LYS CE C 41.287 0.013 1 274 29 29 LYS N N 112.979 0.000 1 275 30 30 ALA H H 8.329 0.006 1 276 30 30 ALA HA H 4.233 0.003 1 277 30 30 ALA HB H 2.090 0.001 1 278 30 30 ALA CA C 55.347 0.007 1 279 30 30 ALA CB C 19.139 0.007 1 280 30 30 ALA N N 123.252 0.000 1 281 31 31 CYS H H 6.384 0.001 1 282 31 31 CYS HA H 4.478 0.002 1 283 31 31 CYS HB2 H 0.868 0.004 2 284 31 31 CYS HB3 H 2.335 0.002 2 285 31 31 CYS CA C 54.651 0.032 1 286 31 31 CYS CB C 39.330 0.038 1 287 31 31 CYS N N 111.249 0.000 1 288 32 32 HIS H H 6.920 0.005 1 289 32 32 HIS HA H 3.090 0.003 1 290 32 32 HIS HB2 H 1.118 0.003 2 291 32 32 HIS HB3 H 1.368 0.002 2 292 32 32 HIS HD1 H 8.085 0.002 1 293 32 32 HIS HD2 H 0.700 0.001 1 294 32 32 HIS HE1 H 1.536 0.000 1 295 32 32 HIS CA C 53.752 0.035 1 296 32 32 HIS CB C 29.705 0.008 1 297 32 32 HIS N N 114.847 0.000 1 298 32 32 HIS ND1 N 162.481 0.000 1 299 33 33 GLU H H 7.523 0.002 1 300 33 33 GLU HA H 3.674 0.003 1 301 33 33 GLU HB2 H 1.635 0.001 2 302 33 33 GLU HB3 H 1.688 0.004 2 303 33 33 GLU HG2 H 1.983 0.009 2 304 33 33 GLU HG3 H 2.020 0.002 2 305 33 33 GLU CA C 58.299 0.022 1 306 33 33 GLU CB C 30.035 0.049 1 307 33 33 GLU CG C 36.390 0.024 1 308 33 33 GLU N N 117.375 0.000 1 309 34 34 THR H H 7.005 0.004 1 310 34 34 THR HA H 4.339 0.004 1 311 34 34 THR HB H 4.134 0.007 1 312 34 34 THR HG2 H 0.842 0.005 1 313 34 34 THR CA C 58.593 0.051 1 314 34 34 THR CB C 72.622 0.044 1 315 34 34 THR CG2 C 20.785 0.059 1 316 34 34 THR N N 105.553 0.000 1 317 35 35 GLU H H 8.954 0.007 1 318 35 35 GLU HA H 3.565 0.009 1 319 35 35 GLU HB2 H 1.953 0.006 2 320 35 35 GLU HB3 H 2.015 0.002 2 321 35 35 GLU HG2 H 2.195 0.004 2 322 35 35 GLU HG3 H 2.262 0.010 2 323 35 35 GLU CA C 58.002 0.011 1 324 35 35 GLU CB C 28.600 0.012 1 325 35 35 GLU CG C 36.322 0.006 1 326 35 35 GLU N N 117.146 0.000 1 327 36 36 ALA H H 7.292 0.002 1 328 36 36 ALA HA H 4.181 0.005 1 329 36 36 ALA HB H 1.070 0.008 1 330 36 36 ALA CA C 51.792 0.018 1 331 36 36 ALA CB C 19.052 0.030 1 332 36 36 ALA N N 117.895 0.000 1 333 37 37 GLY H H 6.274 0.010 1 334 37 37 GLY HA2 H -0.837 0.031 2 335 37 37 GLY HA3 H 1.500 0.025 2 336 37 37 GLY CA C 42.233 0.033 1 337 37 37 GLY N N 104.054 0.000 1 338 38 38 GLY H H 3.770 0.007 1 339 38 38 GLY HA2 H 3.314 0.004 2 340 38 38 GLY HA3 H 3.886 0.008 2 341 38 38 GLY CA C 43.144 0.006 1 342 38 38 GLY N N 108.644 0.000 1 343 39 39 LYS H H 7.629 0.002 1 344 39 39 LYS HA H 3.897 0.005 1 345 39 39 LYS HB2 H 1.525 0.004 2 346 39 39 LYS HG2 H 1.438 0.004 2 347 39 39 LYS HG3 H 1.477 0.003 2 348 39 39 LYS HD2 H 1.746 0.005 2 349 39 39 LYS HE2 H 3.086 0.002 2 350 39 39 LYS CA C 55.973 0.041 1 351 39 39 LYS CB C 31.812 0.016 1 352 39 39 LYS CG C 24.299 0.011 1 353 39 39 LYS CD C 27.967 0.015 1 354 39 39 LYS CE C 42.035 0.058 1 355 39 39 LYS N N 114.784 0.000 1 356 40 40 ILE H H 9.680 0.008 1 357 40 40 ILE HA H 3.404 0.003 1 358 40 40 ILE HB H 0.943 0.009 1 359 40 40 ILE HG12 H -0.648 0.001 1 360 40 40 ILE HG13 H 0.383 0.003 1 361 40 40 ILE HG2 H -0.434 0.006 1 362 40 40 ILE HD1 H -1.064 0.002 1 363 40 40 ILE CA C 60.927 0.036 1 364 40 40 ILE CB C 38.578 0.066 1 365 40 40 ILE CG1 C 27.883 0.052 1 366 40 40 ILE CG2 C 15.048 0.034 1 367 40 40 ILE CD1 C 11.800 0.024 1 368 40 40 ILE N N 129.365 0.000 1 369 41 41 ALA H H 8.426 0.005 1 370 41 41 ALA HA H 3.830 0.005 1 371 41 41 ALA HB H 1.128 0.001 1 372 41 41 ALA CA C 53.980 0.029 1 373 41 41 ALA CB C 17.817 0.045 1 374 41 41 ALA N N 133.233 0.000 1 375 42 42 GLY H H 8.349 0.004 1 376 42 42 GLY HA2 H 3.501 0.002 2 377 42 42 GLY HA3 H 3.758 0.003 2 378 42 42 GLY CA C 44.821 0.030 1 379 42 42 GLY N N 107.063 0.000 1 380 43 43 MET H H 6.984 0.005 1 381 43 43 MET HA H 3.869 0.010 1 382 43 43 MET HB2 H 1.882 0.002 2 383 43 43 MET HB3 H 2.009 0.006 2 384 43 43 MET HG2 H 2.726 0.010 2 385 43 43 MET HG3 H 2.846 0.034 2 386 43 43 MET HE H 2.171 0.001 1 387 43 43 MET CA C 56.302 0.033 1 388 43 43 MET CB C 30.045 0.011 1 389 43 43 MET CG C 32.086 0.038 1 390 43 43 MET CE C 18.015 0.005 1 391 43 43 MET N N 118.113 0.000 1 392 44 44 GLY H H 7.653 0.004 1 393 44 44 GLY HA2 H 4.517 0.002 2 394 44 44 GLY HA3 H 4.505 0.003 2 395 44 44 GLY CA C 44.499 0.001 1 396 44 44 GLY N N 113.989 0.000 1 397 45 45 LYS H H 8.998 0.009 1 398 45 45 LYS HA H 2.562 0.002 1 399 45 45 LYS HB2 H 1.333 0.004 2 400 45 45 LYS HB3 H 1.748 0.009 2 401 45 45 LYS HG2 H -1.654 0.003 2 402 45 45 LYS HG3 H -0.821 0.004 2 403 45 45 LYS HD2 H 1.103 0.003 2 404 45 45 LYS HD3 H 1.144 0.010 2 405 45 45 LYS HE2 H 2.176 0.005 2 406 45 45 LYS HE3 H 2.307 0.002 2 407 45 45 LYS CA C 59.450 0.044 1 408 45 45 LYS CB C 33.285 0.036 1 409 45 45 LYS CG C 22.519 0.026 1 410 45 45 LYS CD C 29.319 0.043 1 411 45 45 LYS CE C 41.748 0.059 1 412 45 45 LYS N N 121.952 0.000 1 413 46 46 ASP H H 7.782 0.001 1 414 46 46 ASP HA H 3.423 0.004 1 415 46 46 ASP HB2 H 2.237 0.005 2 416 46 46 ASP HB3 H 2.267 0.003 2 417 46 46 ASP CA C 57.057 0.041 1 418 46 46 ASP CB C 39.604 0.016 1 419 46 46 ASP N N 115.518 0.000 1 420 47 47 TRP H H 8.256 0.010 1 421 47 47 TRP HA H 3.677 0.005 1 422 47 47 TRP HB2 H 3.169 0.003 2 423 47 47 TRP HB3 H 3.185 0.002 2 424 47 47 TRP HD1 H 7.011 0.002 1 425 47 47 TRP HE1 H 9.874 0.001 1 426 47 47 TRP HE3 H 7.542 0.001 1 427 47 47 TRP HZ2 H 7.555 0.002 1 428 47 47 TRP HZ3 H 7.544 0.002 1 429 47 47 TRP HH2 H 7.399 0.002 1 430 47 47 TRP CA C 61.948 0.026 1 431 47 47 TRP CB C 30.949 0.031 1 432 47 47 TRP N N 120.819 0.000 1 433 47 47 TRP NE1 N 129.578 0.000 1 434 48 48 ALA H H 8.634 0.009 1 435 48 48 ALA HA H 4.373 0.008 1 436 48 48 ALA HB H 1.421 0.001 1 437 48 48 ALA CA C 55.098 0.007 1 438 48 48 ALA CB C 19.379 0.001 1 439 48 48 ALA N N 122.734 0.000 1 440 49 49 HIS H H 7.388 0.002 1 441 49 49 HIS HA H 2.788 0.002 1 442 49 49 HIS HB2 H 1.336 0.002 2 443 49 49 HIS HB3 H 1.465 0.007 2 444 49 49 HIS HD1 H 9.387 0.002 1 445 49 49 HIS HD2 H 0.693 0.001 1 446 49 49 HIS HE1 H 1.156 0.003 1 447 49 49 HIS CA C 54.830 0.036 1 448 49 49 HIS CB C 26.166 0.007 1 449 49 49 HIS N N 116.114 0.000 1 450 49 49 HIS ND1 N 164.578 0.000 1 451 50 50 LYS H H 6.685 0.004 1 452 50 50 LYS HA H 3.575 0.004 1 453 50 50 LYS HB2 H 1.369 0.005 2 454 50 50 LYS HG2 H 0.879 0.004 2 455 50 50 LYS HG3 H 1.010 0.003 2 456 50 50 LYS HD2 H 1.250 0.003 2 457 50 50 LYS HD3 H 1.312 0.002 2 458 50 50 LYS HE2 H 2.616 0.000 2 459 50 50 LYS CA C 58.511 0.019 1 460 50 50 LYS CB C 32.636 0.051 1 461 50 50 LYS CG C 24.306 0.020 1 462 50 50 LYS CD C 28.846 0.022 1 463 50 50 LYS CE C 41.815 0.018 1 464 50 50 LYS N N 117.701 0.000 1 465 51 51 THR H H 7.993 0.005 1 466 51 51 THR HA H 3.545 0.003 1 467 51 51 THR HB H 3.120 0.005 1 468 51 51 THR HG2 H 1.249 0.002 1 469 51 51 THR CA C 66.495 0.037 1 470 51 51 THR CB C 69.562 0.050 1 471 51 51 THR CG2 C 21.319 0.028 1 472 51 51 THR N N 116.141 0.000 1 473 52 52 CYS H H 8.435 0.004 1 474 52 52 CYS HA H 4.250 0.005 1 475 52 52 CYS HB2 H 2.241 0.004 2 476 52 52 CYS HB3 H 2.913 0.005 2 477 52 52 CYS CA C 58.434 0.017 1 478 52 52 CYS CB C 35.211 0.017 1 479 52 52 CYS N N 121.683 0.000 1 480 53 53 THR H H 6.220 0.002 1 481 53 53 THR HA H 2.424 0.002 1 482 53 53 THR HB H 3.516 0.002 1 483 53 53 THR HG2 H 0.684 0.007 1 484 53 53 THR CA C 64.655 0.008 1 485 53 53 THR CB C 66.186 0.038 1 486 53 53 THR CG2 C 23.398 0.010 1 487 53 53 THR N N 107.825 0.000 1 488 54 54 GLY H H 6.072 0.003 1 489 54 54 GLY HA2 H 3.234 0.001 2 490 54 54 GLY HA3 H 3.630 0.004 2 491 54 54 GLY CA C 46.852 0.002 1 492 54 54 GLY N N 103.435 0.000 1 493 55 55 CYS H H 6.666 0.001 1 494 55 55 CYS HA H 4.295 0.003 1 495 55 55 CYS HB2 H 2.323 0.001 2 496 55 55 CYS HB3 H 3.611 0.005 2 497 55 55 CYS CA C 58.012 0.043 1 498 55 55 CYS CB C 28.956 0.016 1 499 55 55 CYS N N 121.360 0.000 1 500 56 56 HIS H H 5.942 0.002 1 501 56 56 HIS HA H 3.600 0.002 1 502 56 56 HIS HB2 H 1.260 0.003 2 503 56 56 HIS HD1 H 9.362 0.001 1 504 56 56 HIS HD2 H 0.943 0.003 1 505 56 56 HIS HE1 H 1.420 0.001 1 506 56 56 HIS CA C 55.383 0.043 1 507 56 56 HIS CB C 27.674 0.034 1 508 56 56 HIS N N 116.965 0.000 1 509 56 56 HIS ND1 N 164.673 0.000 1 510 57 57 LYS H H 7.905 0.003 1 511 57 57 LYS HA H 3.535 0.003 1 512 57 57 LYS HB2 H 1.471 0.002 2 513 57 57 LYS HB3 H 1.528 0.004 2 514 57 57 LYS HG2 H 1.092 0.006 2 515 57 57 LYS HG3 H 1.198 0.003 2 516 57 57 LYS HD2 H 1.326 0.003 2 517 57 57 LYS HE2 H 2.607 0.006 2 518 57 57 LYS CA C 59.268 0.039 1 519 57 57 LYS CB C 32.070 0.027 1 520 57 57 LYS CG C 25.694 0.011 1 521 57 57 LYS CD C 29.070 0.029 1 522 57 57 LYS CE C 41.662 0.014 1 523 57 57 LYS N N 117.676 0.000 1 524 58 58 GLU H H 7.453 0.001 1 525 58 58 GLU HA H 3.876 0.003 1 526 58 58 GLU HB2 H 2.055 0.004 2 527 58 58 GLU HB3 H 2.069 0.001 2 528 58 58 GLU HG2 H 2.201 0.002 2 529 58 58 GLU HG3 H 2.247 0.007 2 530 58 58 GLU CA C 59.185 0.032 1 531 58 58 GLU CB C 29.690 0.058 1 532 58 58 GLU CG C 36.078 0.004 1 533 58 58 GLU N N 120.436 0.000 1 534 59 59 MET H H 8.741 0.002 1 535 59 59 MET HA H 4.417 0.005 1 536 59 59 MET HB2 H 2.967 0.005 2 537 59 59 MET HB3 H 3.350 0.008 2 538 59 59 MET HG2 H 2.269 0.004 2 539 59 59 MET HE H 2.494 0.004 1 540 59 59 MET CA C 56.299 0.012 1 541 59 59 MET CB C 33.875 0.013 1 542 59 59 MET CG C 32.192 0.036 1 543 59 59 MET CE C 17.304 0.001 1 544 59 59 MET N N 114.243 0.000 1 545 60 60 GLY H H 7.670 0.003 1 546 60 60 GLY HA2 H 3.569 0.005 2 547 60 60 GLY HA3 H 3.891 0.006 2 548 60 60 GLY CA C 45.969 0.003 1 549 60 60 GLY N N 107.946 0.000 1 550 61 61 LYS H H 7.340 0.003 1 551 61 61 LYS HA H 4.262 0.003 1 552 61 61 LYS HB2 H 1.621 0.005 2 553 61 61 LYS HB3 H 2.022 0.003 2 554 61 61 LYS HG2 H 1.477 0.002 2 555 61 61 LYS HG3 H 1.520 0.001 2 556 61 61 LYS HD2 H 1.926 0.005 2 557 61 61 LYS HE2 H 3.156 0.002 2 558 61 61 LYS CA C 54.979 0.030 1 559 61 61 LYS CB C 37.152 0.061 1 560 61 61 LYS CG C 24.723 0.036 1 561 61 61 LYS CD C 29.701 0.032 1 562 61 61 LYS CE C 42.449 0.023 1 563 61 61 LYS N N 118.813 0.000 1 564 62 62 GLY H H 7.434 0.002 1 565 62 62 GLY HA2 H 1.161 0.007 2 566 62 62 GLY HA3 H 2.519 0.004 2 567 62 62 GLY CA C 42.120 0.007 1 568 62 62 GLY N N 104.046 0.000 1 569 63 63 PRO HA H 3.872 0.004 1 570 63 63 PRO HB2 H 1.854 0.002 2 571 63 63 PRO HB3 H 1.891 0.003 2 572 63 63 PRO HG2 H 0.959 0.007 2 573 63 63 PRO HG3 H 1.784 0.001 2 574 63 63 PRO HD2 H -0.701 0.004 2 575 63 63 PRO HD3 H 2.432 0.002 2 576 63 63 PRO CA C 62.708 0.011 1 577 63 63 PRO CB C 34.127 0.025 1 578 63 63 PRO CG C 28.915 0.008 1 579 63 63 PRO CD C 48.392 0.067 1 580 64 64 THR H H 8.174 0.002 1 581 64 64 THR HA H 4.333 0.003 1 582 64 64 THR HB H 3.988 0.004 1 583 64 64 THR HG2 H 0.564 0.002 1 584 64 64 THR CA C 61.512 0.039 1 585 64 64 THR CB C 70.650 0.013 1 586 64 64 THR CG2 C 21.647 0.022 1 587 64 64 THR N N 108.442 0.000 1 588 65 65 LYS H H 8.344 0.002 1 589 65 65 LYS HA H 5.016 0.002 1 590 65 65 LYS HB2 H 1.593 0.007 2 591 65 65 LYS HB3 H 1.999 0.006 2 592 65 65 LYS HG2 H 1.412 0.004 2 593 65 65 LYS HG3 H 1.471 0.003 2 594 65 65 LYS HD2 H 1.632 0.002 2 595 65 65 LYS HE2 H 2.898 0.002 2 596 65 65 LYS CA C 55.663 0.051 1 597 65 65 LYS CB C 33.508 0.030 1 598 65 65 LYS CG C 25.121 0.031 1 599 65 65 LYS CD C 28.963 0.057 1 600 65 65 LYS CE C 42.056 0.053 1 601 65 65 LYS N N 124.737 0.000 1 602 66 66 CYS H H 8.646 0.003 1 603 66 66 CYS HA H 4.814 0.000 1 604 66 66 CYS HB2 H 2.611 0.009 2 605 66 66 CYS HB3 H 2.719 0.004 2 606 66 66 CYS CA C 57.889 0.015 1 607 66 66 CYS CB C 33.398 0.006 1 608 66 66 CYS N N 118.138 0.000 1 609 67 67 GLY H H 8.736 0.002 1 610 67 67 GLY HA2 H 3.411 0.005 2 611 67 67 GLY HA3 H 3.865 0.007 2 612 67 67 GLY CA C 45.231 0.032 1 613 67 67 GLY N N 102.053 0.000 1 614 68 68 GLU H H 7.609 0.002 1 615 68 68 GLU HA H 4.048 0.009 1 616 68 68 GLU HB2 H 2.006 0.002 2 617 68 68 GLU HB3 H 2.277 0.003 2 618 68 68 GLU HG2 H 2.115 0.002 2 619 68 68 GLU HG3 H 2.205 0.004 2 620 68 68 GLU CA C 57.073 0.020 1 621 68 68 GLU CB C 30.651 0.017 1 622 68 68 GLU CG C 37.723 0.049 1 623 68 68 GLU N N 116.473 0.000 1 624 69 69 CYS H H 6.346 0.002 1 625 69 69 CYS HA H 4.569 0.002 1 626 69 69 CYS HB2 H 1.363 0.007 2 627 69 69 CYS HB3 H 2.001 0.001 2 628 69 69 CYS CA C 56.749 0.045 1 629 69 69 CYS CB C 36.420 0.023 1 630 69 69 CYS N N 114.381 0.000 1 631 70 70 HIS H H 6.778 0.003 1 632 70 70 HIS HA H 2.525 0.003 1 633 70 70 HIS HB2 H 0.887 0.002 2 634 70 70 HIS HB3 H 1.114 0.002 2 635 70 70 HIS HD1 H 8.773 0.001 1 636 70 70 HIS HD2 H 0.604 0.001 1 637 70 70 HIS HE1 H 0.742 0.001 1 638 70 70 HIS CA C 54.710 0.053 1 639 70 70 HIS CB C 25.679 0.061 1 640 70 70 HIS N N 117.427 0.000 1 641 70 70 HIS ND1 N 165.910 0.000 1 642 71 71 LYS H H 7.150 0.008 1 643 71 71 LYS HA H 4.164 0.002 1 644 71 71 LYS HB2 H 1.511 0.004 2 645 71 71 LYS HG2 H 1.065 0.009 2 646 71 71 LYS HD2 H 1.422 0.006 2 647 71 71 LYS HE2 H 2.790 0.001 2 648 71 71 LYS HE3 H 2.832 0.002 2 649 71 71 LYS CA C 54.658 0.044 1 650 71 71 LYS CB C 33.051 0.036 1 651 71 71 LYS CG C 24.232 0.005 1 652 71 71 LYS CD C 28.685 0.015 1 653 71 71 LYS CE C 42.414 0.007 1 654 71 71 LYS N N 124.624 0.000 1 655 72 72 LYS H H 7.743 0.002 1 656 72 72 LYS HA H 3.781 0.003 1 657 72 72 LYS HB2 H 1.391 0.005 2 658 72 72 LYS HB3 H 1.507 0.004 2 659 72 72 LYS HG2 H 1.084 0.002 2 660 72 72 LYS HD2 H 1.353 0.008 2 661 72 72 LYS HE2 H 2.698 0.003 2 662 72 72 LYS CA C 57.798 0.022 1 663 72 72 LYS CB C 33.249 0.004 1 664 72 72 LYS CG C 24.708 0.005 1 665 72 72 LYS CD C 28.949 0.005 1 666 72 72 LYS CE C 42.047 0.014 1 667 72 72 LYS N N 128.457 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcD_13C15Nlabelled $PpcD_unlabelled stop_ _Sample_conditions_label $sample_condition_PpcD_13C15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE_1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 131 1 HEM HAA H 3.900 0.003 2 2 131 1 HEM HAAA H 4.143 0.004 2 3 131 1 HEM HAB H 6.007 0.003 1 4 131 1 HEM HAC H 5.333 0.002 1 5 131 1 HEM HAD H 2.424 0.002 2 6 131 1 HEM HADA H 3.680 0.002 2 7 131 1 HEM HBA H 2.844 0.001 2 8 131 1 HEM HBAA H 3.071 0.001 2 9 131 1 HEM HBB H 2.184 0.001 1 10 131 1 HEM HBBA H 2.184 0.001 1 11 131 1 HEM HBBB H 2.184 0.001 1 12 131 1 HEM HBC H 1.468 0.004 1 13 131 1 HEM HBCA H 1.468 0.004 1 14 131 1 HEM HBCB H 1.468 0.004 1 15 131 1 HEM HBD H 3.192 0.005 2 16 131 1 HEM HBDA H 4.473 0.002 2 17 131 1 HEM HHA H 9.448 0.000 1 18 131 1 HEM HHB H 8.718 0.000 1 19 131 1 HEM HHC H 9.672 0.001 1 20 131 1 HEM HHD H 7.938 0.001 1 21 131 1 HEM HMA H 3.085 0.001 1 22 131 1 HEM HMAA H 3.085 0.001 1 23 131 1 HEM HMAB H 3.085 0.001 1 24 131 1 HEM HMB H 3.167 0.000 1 25 131 1 HEM HMBA H 3.167 0.000 1 26 131 1 HEM HMBB H 3.167 0.000 1 27 131 1 HEM HMC H 3.366 0.001 1 28 131 1 HEM HMCA H 3.366 0.001 1 29 131 1 HEM HMCB H 3.366 0.001 1 30 131 1 HEM HMD H 2.741 0.001 1 31 131 1 HEM HMDA H 2.741 0.001 1 32 131 1 HEM HMDB H 2.741 0.001 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcD_13C15Nlabelled $PpcD_unlabelled stop_ _Sample_conditions_label $sample_condition_PpcD_13C15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE_2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 155 1 HEM HAA H 3.095 0.006 2 2 155 1 HEM HAAA H 4.193 0.004 2 3 155 1 HEM HAB H 6.491 0.002 1 4 155 1 HEM HAC H 6.451 0.002 1 5 155 1 HEM HAD H 2.904 0.003 2 6 155 1 HEM HADA H 4.060 0.005 2 7 155 1 HEM HBA H 3.853 0.005 2 8 155 1 HEM HBB H 2.681 0.001 1 9 155 1 HEM HBBA H 2.681 0.001 1 10 155 1 HEM HBBB H 2.681 0.001 1 11 155 1 HEM HBC H 2.804 0.002 1 12 155 1 HEM HBCA H 2.804 0.002 1 13 155 1 HEM HBCB H 2.804 0.002 1 14 155 1 HEM HBD H 2.777 0.002 2 15 155 1 HEM HBDA H 3.552 0.003 2 16 155 1 HEM HHA H 9.209 0.002 1 17 155 1 HEM HHB H 9.954 0.000 1 18 155 1 HEM HHC H 9.544 0.002 1 19 155 1 HEM HHD H 9.692 0.003 1 20 155 1 HEM HMA H 3.713 0.000 1 21 155 1 HEM HMAA H 3.713 0.000 1 22 155 1 HEM HMAB H 3.713 0.000 1 23 155 1 HEM HMB H 4.358 0.001 1 24 155 1 HEM HMBA H 4.358 0.001 1 25 155 1 HEM HMBB H 4.358 0.001 1 26 155 1 HEM HMC H 3.759 0.001 1 27 155 1 HEM HMCA H 3.759 0.001 1 28 155 1 HEM HMCB H 3.759 0.001 1 29 155 1 HEM HMD H 3.337 0.003 1 30 155 1 HEM HMDA H 3.337 0.003 1 31 155 1 HEM HMDB H 3.337 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpcD_13C15Nlabelled $PpcD_unlabelled stop_ _Sample_conditions_label $sample_condition_PpcD_13C15Nlabelled _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PROTOPORPHYRIN IX CONTAINING FE_3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 169 1 HEM HAA H 2.965 0.000 2 2 169 1 HEM HAAA H 3.888 0.004 2 3 169 1 HEM HAB H 5.822 0.001 1 4 169 1 HEM HAC H 6.115 0.002 1 5 169 1 HEM HAD H 3.008 0.002 2 6 169 1 HEM HADA H 3.555 0.002 2 7 169 1 HEM HBA H 3.250 0.005 2 8 169 1 HEM HBAA H 4.395 0.001 2 9 169 1 HEM HBB H 1.935 0.001 1 10 169 1 HEM HBBA H 1.935 0.001 1 11 169 1 HEM HBBB H 1.935 0.001 1 12 169 1 HEM HBC H 1.339 0.000 1 13 169 1 HEM HBCA H 1.339 0.000 1 14 169 1 HEM HBCB H 1.339 0.000 1 15 169 1 HEM HBD H 2.563 0.002 2 16 169 1 HEM HBDA H 4.160 0.000 2 17 169 1 HEM HHA H 9.387 0.001 1 18 169 1 HEM HHB H 9.311 0.000 1 19 169 1 HEM HHC H 8.919 0.001 1 20 169 1 HEM HHD H 9.238 0.001 1 21 169 1 HEM HMA H 3.230 0.000 1 22 169 1 HEM HMAA H 3.230 0.000 1 23 169 1 HEM HMAB H 3.230 0.000 1 24 169 1 HEM HMB H 3.517 0.000 1 25 169 1 HEM HMBA H 3.517 0.000 1 26 169 1 HEM HMBB H 3.517 0.000 1 27 169 1 HEM HMC H 2.816 0.002 1 28 169 1 HEM HMCA H 2.816 0.002 1 29 169 1 HEM HMCB H 2.816 0.002 1 30 169 1 HEM HMD H 3.749 0.003 1 31 169 1 HEM HMDA H 3.749 0.003 1 32 169 1 HEM HMDB H 3.749 0.003 1 stop_ save_