data_27363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Biochemical and functional insights on the triheme cytochrome PpcA from Geobacter metallireducens ; _BMRB_accession_number 27363 _BMRB_flat_file_name bmr27363.str _Entry_type original _Submission_date 2018-01-18 _Accession_date 2018-01-18 _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 Portela Pilar C. . 2 Fernandes Tomas M. . 3 Dantas Joana M. . 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" 421 "13C chemical shifts" 206 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-22 update BMRB 'update entry citation' 2018-03-07 original author 'original release' stop_ _Original_release_date 2018-01-18 save_ ############################# # Citation for this entry # ############################# save_PpcA_Gmet _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biochemical and functional insights on the triheme cytochrome PpcA from Geobacter metallireducens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29486160 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Portela Pilar C. . 2 Fernandes Tomas M. . 3 Dantas Joana M. . 4 Ferreira Marisa R. . 5 Laurents Douglas V. . 6 Salgueiro Carlos A. . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_volume 644 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8 _Page_last 16 _Year 2018 _Details . loop_ _Keyword 'Electron Transfer' Geobacter 'Multiheme c-type cytochrome' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytochrome PpcA Gmet' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PpcA_Polypeptide $PpcA_Polypeptide 'HEM, 1' $entity_HEM 'HEM, 2' $entity_HEM 'HEM, 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_PpcA_Polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PpcA_Polypeptide _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; ADELTFKAKNGDVKFPHKKH QQVVGNCKKCHEKGPGKIEG FGKDWAHKTCKGCHEEMKKG PTKCGDCHKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLU 4 LEU 5 THR 6 PHE 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 LYS 20 HIS 21 GLN 22 GLN 23 VAL 24 VAL 25 GLY 26 ASN 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 ASP 45 TRP 46 ALA 47 HIS 48 LYS 49 THR 50 CYS 51 LYS 52 GLY 53 CYS 54 HIS 55 GLU 56 GLU 57 MET 58 LYS 59 LYS 60 GLY 61 PRO 62 THR 63 LYS 64 CYS 65 GLY 66 ASP 67 CYS 68 HIS 69 LYS 70 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 '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_ 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 $PpcA_Polypeptide 'Geobacter metallireducens' 28232 Bacteria . Geobacter metallireducens GS-15 ppcA 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_Polypeptide 'recombinant technology' . Escherichia coli . pCSGmet2902 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcA_Polypeptide 1.5 mM '[U-100% 13C; U-100% 15N]' $entity_HEM 1.5 mM 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % [U-2H] 'sodium phosphate' 45 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcA_Polypeptide 1.5 mM 'natural abundance' $entity_HEM 1.5 mM 'natural abundance' D2O 8 % [U-2H] 'sodium phosphate' 45 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 92 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PpcA_Polypeptide _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA HA H 3.688 0.000 1 2 1 1 ALA HB H 1.159 0.002 1 3 1 1 ALA CA C 51.390 0.013 1 4 1 1 ALA CB C 19.730 0.028 1 5 2 2 ASP HA H 3.654 0.002 1 6 2 2 ASP HB2 H 2.172 0.000 2 7 2 2 ASP HB3 H 2.273 0.003 2 8 2 2 ASP CA C 55.977 0.034 1 9 2 2 ASP CB C 40.060 0.002 1 10 3 3 GLU H H 7.508 0.003 1 11 3 3 GLU HA H 4.178 0.002 1 12 3 3 GLU HB2 H 1.556 0.002 2 13 3 3 GLU HG2 H 1.694 0.000 2 14 3 3 GLU HG3 H 1.575 0.002 2 15 3 3 GLU CA C 54.736 0.026 1 16 3 3 GLU CB C 32.513 0.028 1 17 3 3 GLU CG C 36.503 0.019 1 18 3 3 GLU N N 118.943 0.000 1 19 4 4 LEU H H 8.031 0.004 1 20 4 4 LEU HA H 4.398 0.003 1 21 4 4 LEU HB2 H 1.001 0.004 2 22 4 4 LEU HB3 H 1.064 0.003 2 23 4 4 LEU HG H 0.490 0.003 1 24 4 4 LEU HD1 H 0.611 0.005 1 25 4 4 LEU HD2 H -0.112 0.004 1 26 4 4 LEU CA C 53.070 0.030 1 27 4 4 LEU CB C 45.334 0.032 1 28 4 4 LEU CG C 27.150 0.029 1 29 4 4 LEU CD1 C 23.347 0.024 1 30 4 4 LEU CD2 C 24.446 0.028 1 31 4 4 LEU N N 123.667 0.000 1 32 5 5 THR H H 8.366 0.003 1 33 5 5 THR HA H 4.895 0.008 1 34 5 5 THR HB H 3.829 0.003 1 35 5 5 THR HG2 H 0.948 0.002 1 36 5 5 THR CA C 61.774 0.029 1 37 5 5 THR CB C 70.078 0.039 1 38 5 5 THR CG2 C 21.179 0.159 1 39 5 5 THR N N 117.203 0.000 1 40 6 6 PHE H H 9.485 0.004 1 41 6 6 PHE HA H 5.498 0.002 1 42 6 6 PHE HB2 H 3.359 0.005 2 43 6 6 PHE HB3 H 4.407 0.003 2 44 6 6 PHE HD2 H 7.522 0.002 3 45 6 6 PHE HE2 H 7.643 0.004 3 46 6 6 PHE HZ H 7.944 0.001 1 47 6 6 PHE CA C 55.208 0.016 1 48 6 6 PHE CB C 39.871 0.042 1 49 6 6 PHE N N 129.414 0.000 1 50 7 7 LYS H H 9.022 0.003 1 51 7 7 LYS HA H 4.453 0.005 1 52 7 7 LYS HB2 H 1.912 0.005 2 53 7 7 LYS HB3 H 1.822 0.004 2 54 7 7 LYS HG2 H 1.542 0.003 2 55 7 7 LYS HG3 H 1.636 0.007 2 56 7 7 LYS HD2 H 1.750 0.005 2 57 7 7 LYS HE2 H 3.118 0.001 2 58 7 7 LYS CA C 55.683 0.013 1 59 7 7 LYS CB C 31.670 0.042 1 60 7 7 LYS CG C 24.624 0.053 1 61 7 7 LYS CD C 28.384 0.017 1 62 7 7 LYS CE C 41.838 0.034 1 63 7 7 LYS N N 125.808 0.000 1 64 8 8 ALA H H 8.312 0.005 1 65 8 8 ALA HA H 4.834 0.001 1 66 8 8 ALA HB H 0.886 0.003 1 67 8 8 ALA CA C 51.593 0.004 1 68 8 8 ALA CB C 20.601 0.002 1 69 8 8 ALA N N 124.584 0.000 1 70 9 9 LYS H H 10.310 0.003 1 71 9 9 LYS HA H 4.001 0.002 1 72 9 9 LYS HB2 H 1.900 0.001 2 73 9 9 LYS HB3 H 1.950 0.005 2 74 9 9 LYS HG2 H 1.591 0.002 2 75 9 9 LYS HD2 H 1.609 0.002 2 76 9 9 LYS HD3 H 1.863 0.001 2 77 9 9 LYS HE2 H 3.181 0.004 2 78 9 9 LYS CA C 59.043 0.044 1 79 9 9 LYS CB C 32.038 0.024 1 80 9 9 LYS CG C 24.692 0.009 1 81 9 9 LYS CD C 29.323 0.026 1 82 9 9 LYS CE C 42.139 0.004 1 83 9 9 LYS N N 125.481 0.000 1 84 10 10 ASN H H 9.008 0.003 1 85 10 10 ASN HA H 4.266 0.004 1 86 10 10 ASN HB2 H 2.000 0.004 2 87 10 10 ASN HB3 H 2.133 0.004 2 88 10 10 ASN HD21 H 5.576 0.002 2 89 10 10 ASN HD22 H 0.905 0.006 2 90 10 10 ASN CA C 52.577 0.012 1 91 10 10 ASN CB C 34.541 0.018 1 92 10 10 ASN N N 113.585 0.000 1 93 10 10 ASN ND2 N 108.416 0.019 1 94 11 11 GLY H H 7.002 0.004 1 95 11 11 GLY HA2 H 3.085 0.002 2 96 11 11 GLY HA3 H 3.478 0.005 2 97 11 11 GLY CA C 44.379 0.001 1 98 11 11 GLY N N 110.370 0.000 1 99 12 12 ASP H H 7.995 0.003 1 100 12 12 ASP HA H 4.438 0.001 1 101 12 12 ASP HB2 H 2.254 0.003 2 102 12 12 ASP HB3 H 2.449 0.002 2 103 12 12 ASP CA C 55.450 0.006 1 104 12 12 ASP CB C 40.957 0.030 1 105 12 12 ASP N N 129.154 0.000 1 106 13 13 VAL H H 8.680 0.004 1 107 13 13 VAL HA H 4.337 0.003 1 108 13 13 VAL HB H 2.466 0.002 1 109 13 13 VAL HG1 H 1.697 0.003 1 110 13 13 VAL HG2 H -0.827 0.003 1 111 13 13 VAL CA C 60.722 0.013 1 112 13 13 VAL CB C 34.852 0.018 1 113 13 13 VAL CG1 C 21.142 0.010 2 114 13 13 VAL CG2 C 18.458 0.015 2 115 13 13 VAL N N 120.887 0.000 1 116 14 14 LYS H H 8.912 0.003 1 117 14 14 LYS HA H 4.711 0.002 1 118 14 14 LYS HB2 H 1.815 0.005 2 119 14 14 LYS HG2 H 1.360 0.009 2 120 14 14 LYS HG3 H 1.262 0.001 2 121 14 14 LYS HD2 H 1.616 0.001 2 122 14 14 LYS HD3 H 1.565 0.000 2 123 14 14 LYS HE2 H 2.872 0.003 2 124 14 14 LYS CA C 55.857 0.006 1 125 14 14 LYS CB C 31.906 0.055 1 126 14 14 LYS CG C 24.700 0.008 1 127 14 14 LYS CD C 28.699 0.008 1 128 14 14 LYS CE C 41.863 0.043 1 129 14 14 LYS N N 128.887 0.000 1 130 15 15 PHE H H 9.252 0.004 1 131 15 15 PHE HA H 5.695 0.003 1 132 15 15 PHE HB2 H 2.796 0.001 2 133 15 15 PHE HB3 H 3.514 0.001 2 134 15 15 PHE HD1 H 6.405 0.002 3 135 15 15 PHE HD2 H 6.457 0.002 3 136 15 15 PHE HE1 H 5.752 0.001 3 137 15 15 PHE HE2 H 6.173 0.002 3 138 15 15 PHE HZ H 2.210 0.002 1 139 15 15 PHE CA C 51.622 0.020 1 140 15 15 PHE CB C 43.166 0.004 1 141 15 15 PHE N N 125.818 0.000 1 142 16 16 PRO HA H 4.137 0.003 1 143 16 16 PRO HB2 H 1.602 0.001 2 144 16 16 PRO HB3 H 1.770 0.006 2 145 16 16 PRO HG2 H 0.665 0.004 2 146 16 16 PRO HG3 H 1.984 0.005 2 147 16 16 PRO HD2 H 2.863 0.004 2 148 16 16 PRO HD3 H 4.271 0.003 2 149 16 16 PRO CA C 60.859 0.012 1 150 16 16 PRO CB C 28.142 0.015 1 151 16 16 PRO CG C 26.564 0.018 1 152 16 16 PRO CD C 50.852 0.038 1 153 17 17 HIS H H 6.458 0.004 1 154 17 17 HIS HA H 1.060 0.003 1 155 17 17 HIS HB2 H 0.641 0.005 2 156 17 17 HIS HB3 H 1.151 0.004 2 157 17 17 HIS HD1 H 8.651 0.005 1 158 17 17 HIS HD2 H 0.840 0.000 1 159 17 17 HIS HE1 H 1.357 0.001 1 160 17 17 HIS CA C 56.990 0.004 1 161 17 17 HIS CB C 28.402 0.020 1 162 17 17 HIS N N 132.696 0.000 1 163 17 17 HIS ND1 N 166.154 0.000 1 164 18 18 LYS H H 7.342 0.003 1 165 18 18 LYS HA H 2.703 0.002 1 166 18 18 LYS HB2 H 0.977 0.003 2 167 18 18 LYS HB3 H 1.196 0.008 2 168 18 18 LYS HG2 H 0.740 0.001 2 169 18 18 LYS HD2 H 1.075 0.003 2 170 18 18 LYS HD3 H 1.167 0.003 2 171 18 18 LYS HE2 H 2.522 0.002 2 172 18 18 LYS CA C 58.364 0.005 1 173 18 18 LYS CB C 30.611 0.009 1 174 18 18 LYS CG C 23.971 0.007 1 175 18 18 LYS CD C 28.231 0.002 1 176 18 18 LYS CE C 41.765 0.007 1 177 18 18 LYS N N 119.068 0.000 1 178 19 19 LYS H H 7.204 0.003 1 179 19 19 LYS HA H 3.447 0.001 1 180 19 19 LYS HB2 H 0.869 0.008 2 181 19 19 LYS HB3 H 1.218 0.005 2 182 19 19 LYS HG2 H 0.515 0.002 2 183 19 19 LYS HG3 H 0.891 0.002 2 184 19 19 LYS HD2 H 1.280 0.005 2 185 19 19 LYS HE2 H 2.700 0.002 2 186 19 19 LYS CA C 58.570 0.013 1 187 19 19 LYS CB C 31.077 0.010 1 188 19 19 LYS CG C 23.980 0.017 1 189 19 19 LYS CD C 28.918 0.004 1 190 19 19 LYS CE C 41.826 0.006 1 191 19 19 LYS N N 118.260 0.000 1 192 20 20 HIS H H 6.227 0.004 1 193 20 20 HIS HA H 2.457 0.001 1 194 20 20 HIS HB2 H 1.118 0.004 2 195 20 20 HIS HB3 H 1.543 0.016 2 196 20 20 HIS HD1 H 7.962 0.004 1 197 20 20 HIS HD2 H 1.166 0.030 1 198 20 20 HIS HE1 H 1.303 0.001 1 199 20 20 HIS CA C 60.832 0.033 1 200 20 20 HIS CB C 26.520 0.030 1 201 20 20 HIS N N 113.997 0.000 1 202 20 20 HIS ND1 N 162.709 0.000 1 203 21 21 GLN H H 7.338 0.003 1 204 21 21 GLN HA H 3.893 0.004 1 205 21 21 GLN HB2 H 1.506 0.002 2 206 21 21 GLN HB3 H 1.850 0.004 2 207 21 21 GLN HG2 H 0.304 0.003 2 208 21 21 GLN HG3 H 1.382 0.003 2 209 21 21 GLN HE21 H 4.727 0.001 2 210 21 21 GLN HE22 H 1.025 0.004 2 211 21 21 GLN CA C 59.432 0.003 1 212 21 21 GLN CB C 26.413 0.007 1 213 21 21 GLN CG C 32.077 0.005 1 214 21 21 GLN N N 119.189 0.000 1 215 21 21 GLN NE2 N 105.042 0.000 1 216 22 22 GLN H H 7.071 0.003 1 217 22 22 GLN HA H 3.959 0.004 1 218 22 22 GLN HB2 H 1.921 0.005 2 219 22 22 GLN HB3 H 1.996 0.006 2 220 22 22 GLN HG2 H 2.132 0.001 2 221 22 22 GLN HG3 H 2.248 0.005 2 222 22 22 GLN HE21 H 7.251 0.004 2 223 22 22 GLN HE22 H 6.667 0.004 2 224 22 22 GLN CA C 58.188 0.003 1 225 22 22 GLN CB C 28.542 0.004 1 226 22 22 GLN CG C 33.647 0.007 1 227 22 22 GLN N N 116.569 0.000 1 228 22 22 GLN NE2 N 111.239 0.005 1 229 23 23 VAL H H 8.067 0.003 1 230 23 23 VAL HA H 3.804 0.001 1 231 23 23 VAL HB H 1.593 0.003 1 232 23 23 VAL HG1 H 1.003 0.002 1 233 23 23 VAL HG2 H 0.726 0.002 1 234 23 23 VAL CA C 65.243 0.009 1 235 23 23 VAL CB C 32.834 0.008 1 236 23 23 VAL CG1 C 21.223 0.004 2 237 23 23 VAL CG2 C 21.967 0.005 2 238 23 23 VAL N N 117.778 0.000 1 239 24 24 VAL H H 8.720 0.003 1 240 24 24 VAL HA H 4.179 0.001 1 241 24 24 VAL HB H 2.551 0.001 1 242 24 24 VAL HG1 H 1.618 0.001 1 243 24 24 VAL HG2 H 1.281 0.004 1 244 24 24 VAL CA C 65.386 0.004 1 245 24 24 VAL CB C 31.938 0.009 1 246 24 24 VAL CG1 C 22.820 0.013 2 247 24 24 VAL CG2 C 23.663 0.033 2 248 24 24 VAL N N 120.172 0.000 1 249 25 25 GLY H H 7.260 0.003 1 250 25 25 GLY HA2 H 4.037 0.002 2 251 25 25 GLY HA3 H 4.238 0.003 2 252 25 25 GLY CA C 47.251 0.052 1 253 25 25 GLY N N 105.758 0.000 1 254 26 26 ASN H H 7.693 0.004 1 255 26 26 ASN HA H 5.155 0.003 1 256 26 26 ASN HB2 H 3.047 0.006 2 257 26 26 ASN HB3 H 3.195 0.006 2 258 26 26 ASN HD21 H 7.866 0.004 2 259 26 26 ASN HD22 H 7.036 0.004 2 260 26 26 ASN CA C 52.946 0.007 1 261 26 26 ASN CB C 39.524 0.006 1 262 26 26 ASN N N 116.871 0.000 1 263 26 26 ASN ND2 N 111.739 0.008 1 264 27 27 CYS H H 8.967 0.004 1 265 27 27 CYS HA H 5.217 0.003 1 266 27 27 CYS HB2 H 2.488 0.005 2 267 27 27 CYS HB3 H 2.599 0.007 2 268 27 27 CYS CA C 57.213 0.008 1 269 27 27 CYS CB C 33.826 0.168 1 270 27 27 CYS N N 122.592 0.000 1 271 28 28 LYS H H 7.890 0.003 1 272 28 28 LYS HA H 3.662 0.002 1 273 28 28 LYS HB2 H 1.737 0.003 2 274 28 28 LYS HG2 H 1.329 0.000 2 275 28 28 LYS HG3 H 1.398 0.002 2 276 28 28 LYS HD2 H 1.615 0.005 2 277 28 28 LYS HE2 H 2.918 0.002 2 278 28 28 LYS CA C 57.006 0.016 1 279 28 28 LYS CB C 32.023 0.004 1 280 28 28 LYS CG C 25.160 0.002 1 281 28 28 LYS CD C 28.987 0.005 1 282 28 28 LYS CE C 42.011 0.005 1 283 28 28 LYS N N 114.918 0.000 1 284 29 29 LYS H H 7.486 0.003 1 285 29 29 LYS HA H 4.136 0.001 1 286 29 29 LYS HB2 H 2.241 0.003 2 287 29 29 LYS HG2 H 1.881 0.003 2 288 29 29 LYS HD2 H 2.002 0.000 2 289 29 29 LYS HD3 H 2.073 0.005 2 290 29 29 LYS HE2 H 3.346 0.000 2 291 29 29 LYS CA C 58.012 0.017 1 292 29 29 LYS CB C 32.124 0.019 1 293 29 29 LYS CG C 25.349 0.002 1 294 29 29 LYS CD C 28.514 0.012 1 295 29 29 LYS CE C 42.674 0.005 1 296 29 29 LYS N N 117.611 0.000 1 297 31 31 HIS H H 7.112 0.002 1 298 31 31 HIS HA H 3.137 0.002 1 299 31 31 HIS HB2 H 0.889 0.004 2 300 31 31 HIS HB3 H 0.995 0.004 2 301 31 31 HIS HD1 H 8.538 0.003 1 302 31 31 HIS HD2 H 0.605 0.000 1 303 31 31 HIS HE1 H 1.431 0.001 1 304 31 31 HIS CA C 52.125 0.017 1 305 31 31 HIS CB C 25.205 0.031 1 306 31 31 HIS N N 116.861 0.000 1 307 31 31 HIS ND1 N 163.937 0.000 1 308 32 32 GLU H H 8.242 0.003 1 309 32 32 GLU HA H 3.793 0.003 1 310 32 32 GLU HB2 H 1.824 0.002 2 311 32 32 GLU HB3 H 1.926 0.006 2 312 32 32 GLU HG2 H 2.145 0.004 2 313 32 32 GLU CA C 59.787 0.008 1 314 32 32 GLU CB C 29.920 0.001 1 315 32 32 GLU CG C 36.209 0.001 1 316 32 32 GLU N N 125.617 0.000 1 317 33 33 LYS H H 8.238 0.002 1 318 33 33 LYS HA H 4.285 0.008 1 319 33 33 LYS HB2 H 1.434 0.003 2 320 33 33 LYS HB3 H 1.888 0.005 2 321 33 33 LYS HG2 H 1.315 0.003 2 322 33 33 LYS HG3 H 1.187 0.001 2 323 33 33 LYS HD2 H 1.537 0.001 2 324 33 33 LYS HE2 H 2.881 0.000 2 325 33 33 LYS CA C 54.931 0.009 1 326 33 33 LYS CB C 31.547 0.018 1 327 33 33 LYS CG C 25.048 0.009 1 328 33 33 LYS CD C 28.930 0.005 1 329 33 33 LYS CE C 42.328 0.002 1 330 33 33 LYS N N 115.329 0.000 1 331 34 34 GLY H H 6.665 0.004 1 332 34 34 GLY HA2 H 3.392 0.003 2 333 34 34 GLY HA3 H 3.995 0.001 2 334 34 34 GLY CA C 43.176 0.041 1 335 34 34 GLY N N 107.279 0.000 1 336 35 35 PRO HA H 0.679 0.001 1 337 35 35 PRO HB2 H 1.629 0.003 2 338 35 35 PRO HB3 H 1.740 0.007 2 339 35 35 PRO HG2 H 1.167 0.003 2 340 35 35 PRO HG3 H 2.075 0.003 2 341 35 35 PRO HD2 H 3.145 0.002 2 342 35 35 PRO HD3 H 3.218 0.007 2 343 35 35 PRO CA C 62.833 0.013 1 344 35 35 PRO CB C 32.685 0.008 1 345 35 35 PRO CG C 27.458 0.008 1 346 35 35 PRO CD C 49.743 0.029 1 347 36 36 GLY H H 3.820 0.005 1 348 36 36 GLY HA2 H 3.378 0.002 2 349 36 36 GLY HA3 H 4.046 0.005 2 350 36 36 GLY CA C 43.549 0.001 1 351 36 36 GLY N N 109.188 0.000 1 352 37 37 LYS H H 7.945 0.002 1 353 37 37 LYS HA H 4.028 0.003 1 354 37 37 LYS HB2 H 1.659 0.008 2 355 37 37 LYS HB3 H 1.729 0.003 2 356 37 37 LYS HG2 H 1.639 0.004 2 357 37 37 LYS HD2 H 1.883 0.006 2 358 37 37 LYS HE2 H 3.211 0.002 2 359 37 37 LYS HE3 H 3.273 0.001 2 360 37 37 LYS CA C 56.391 0.026 1 361 37 37 LYS CB C 32.042 0.005 1 362 37 37 LYS CG C 24.745 0.010 1 363 37 37 LYS CD C 28.105 0.010 1 364 37 37 LYS CE C 42.200 0.003 1 365 37 37 LYS N N 116.778 0.000 1 366 38 38 ILE H H 10.128 0.003 1 367 38 38 ILE HA H 3.500 0.003 1 368 38 38 ILE HB H 1.054 0.005 1 369 38 38 ILE HG12 H -0.363 0.007 2 370 38 38 ILE HG13 H 0.466 0.004 2 371 38 38 ILE HG2 H -0.041 0.003 1 372 38 38 ILE HD1 H -0.939 0.004 1 373 38 38 ILE CA C 61.049 0.035 1 374 38 38 ILE CB C 39.605 0.005 1 375 38 38 ILE CG1 C 27.809 0.001 1 376 38 38 ILE CG2 C 14.964 0.016 1 377 38 38 ILE CD1 C 12.220 0.021 1 378 38 38 ILE N N 129.050 0.000 1 379 39 39 GLU H H 8.610 0.004 1 380 39 39 GLU HA H 3.990 0.002 1 381 39 39 GLU HB2 H 1.860 0.002 2 382 39 39 GLU HG2 H 2.173 0.002 2 383 39 39 GLU CA C 58.026 0.007 1 384 39 39 GLU CB C 29.009 0.006 1 385 39 39 GLU CG C 36.047 0.012 1 386 39 39 GLU N N 131.458 0.000 1 387 40 40 GLY H H 9.070 0.004 1 388 40 40 GLY HA2 H 3.794 0.002 2 389 40 40 GLY HA3 H 4.057 0.009 2 390 40 40 GLY CA C 45.210 0.011 1 391 40 40 GLY N N 113.184 0.000 1 392 41 41 PHE H H 7.697 0.003 1 393 41 41 PHE HA H 3.450 0.003 1 394 41 41 PHE HB2 H 2.883 0.005 2 395 41 41 PHE HD2 H 6.807 0.000 3 396 41 41 PHE HE2 H 7.457 0.002 3 397 41 41 PHE HZ H 6.662 0.001 1 398 41 41 PHE CA C 61.629 0.001 1 399 41 41 PHE CB C 39.500 0.003 1 400 41 41 PHE N N 120.551 0.000 1 401 42 42 GLY H H 5.905 0.004 1 402 42 42 GLY HA2 H 3.946 0.003 2 403 42 42 GLY HA3 H 4.291 0.005 2 404 42 42 GLY CA C 44.427 0.035 1 405 42 42 GLY N N 115.063 0.000 1 406 43 43 LYS H H 8.883 0.003 1 407 43 43 LYS HA H 2.656 0.003 1 408 43 43 LYS HB2 H 1.451 0.005 2 409 43 43 LYS HB3 H 1.979 0.007 2 410 43 43 LYS HG2 H -1.286 0.003 2 411 43 43 LYS HG3 H -0.689 0.004 2 412 43 43 LYS HD2 H 1.312 0.003 2 413 43 43 LYS HE2 H 2.236 0.004 2 414 43 43 LYS HE3 H 2.342 0.004 2 415 43 43 LYS CA C 59.420 0.016 1 416 43 43 LYS CB C 33.487 0.008 1 417 43 43 LYS CG C 22.758 0.020 1 418 43 43 LYS CD C 29.507 0.007 1 419 43 43 LYS CE C 41.928 0.016 1 420 43 43 LYS N N 122.592 0.000 1 421 44 44 ASP H H 7.767 0.003 1 422 44 44 ASP HA H 3.469 0.001 1 423 44 44 ASP HB2 H 2.307 0.002 2 424 44 44 ASP CA C 57.261 0.005 1 425 44 44 ASP CB C 39.554 0.006 1 426 44 44 ASP N N 115.984 0.000 1 427 45 45 TRP H H 8.328 0.003 1 428 45 45 TRP HA H 3.774 0.001 1 429 45 45 TRP HB2 H 2.973 0.004 2 430 45 45 TRP HB3 H 3.263 0.003 2 431 45 45 TRP HD1 H 7.207 0.001 1 432 45 45 TRP HE1 H 10.215 0.004 1 433 45 45 TRP HZ2 H 7.789 0.002 2 434 45 45 TRP CA C 62.028 0.007 1 435 45 45 TRP CB C 31.906 0.008 1 436 45 45 TRP N N 121.377 0.000 1 437 45 45 TRP NE1 N 130.877 0.000 1 438 46 46 ALA H H 8.544 0.004 1 439 46 46 ALA HA H 4.780 0.001 1 440 46 46 ALA HB H 1.266 0.002 1 441 46 46 ALA CA C 55.100 0.018 1 442 46 46 ALA CB C 19.199 0.057 1 443 46 46 ALA N N 121.809 0.000 1 444 47 47 HIS H H 7.587 0.003 1 445 47 47 HIS HA H 2.576 0.000 1 446 47 47 HIS HB2 H 1.448 0.009 2 447 47 47 HIS HB3 H 1.576 0.002 2 448 47 47 HIS HD1 H 9.616 0.000 1 449 47 47 HIS HD2 H 0.750 0.005 1 450 47 47 HIS HE1 H 1.192 0.001 1 451 47 47 HIS CA C 55.521 0.011 1 452 47 47 HIS CB C 26.375 0.013 1 453 47 47 HIS N N 117.076 0.000 1 454 47 47 HIS ND1 N 165.678 0.000 1 455 48 48 LYS H H 6.948 0.003 1 456 48 48 LYS HA H 3.698 0.003 1 457 48 48 LYS HB2 H 1.463 0.003 2 458 48 48 LYS HG2 H 0.960 0.003 2 459 48 48 LYS HG3 H 1.099 0.003 2 460 48 48 LYS HD2 H 1.317 0.007 2 461 48 48 LYS HD3 H 1.395 0.005 2 462 48 48 LYS HE2 H 2.695 0.001 2 463 48 48 LYS CA C 58.590 0.004 1 464 48 48 LYS CB C 32.766 0.008 1 465 48 48 LYS CG C 24.499 0.010 1 466 48 48 LYS CD C 29.021 0.006 1 467 48 48 LYS CE C 41.928 0.005 1 468 48 48 LYS N N 117.327 0.000 1 469 49 49 THR H H 8.306 0.003 1 470 49 49 THR HA H 3.691 0.001 1 471 49 49 THR HB H 3.270 0.003 1 472 49 49 THR HG2 H 1.265 0.003 1 473 49 49 THR CA C 66.687 0.010 1 474 49 49 THR CB C 69.329 0.033 1 475 49 49 THR CG2 C 21.512 0.003 1 476 49 49 THR N N 115.876 0.000 1 477 50 50 CYS H H 8.359 0.004 1 478 50 50 CYS HA H 4.374 0.002 1 479 50 50 CYS HB2 H 3.181 0.002 2 480 50 50 CYS HB3 H 2.411 0.003 2 481 50 50 CYS CA C 59.469 0.020 1 482 50 50 CYS CB C 35.468 0.038 1 483 50 50 CYS N N 121.681 0.000 1 484 51 51 LYS H H 5.935 0.003 1 485 51 51 LYS HA H 2.776 0.001 1 486 51 51 LYS HB2 H 1.118 0.001 2 487 51 51 LYS HB3 H 1.565 0.006 2 488 51 51 LYS HG2 H 1.007 0.008 2 489 51 51 LYS HD2 H 0.905 0.002 2 490 51 51 LYS HD3 H 1.202 0.001 2 491 51 51 LYS HE2 H 2.526 0.002 2 492 51 51 LYS CA C 59.004 0.016 1 493 51 51 LYS CB C 31.102 0.005 1 494 51 51 LYS CG C 25.353 0.009 1 495 51 51 LYS CD C 29.285 0.016 1 496 51 51 LYS CE C 41.095 0.025 1 497 51 51 LYS N N 112.622 0.000 1 498 52 52 GLY H H 6.154 0.005 1 499 52 52 GLY HA2 H 3.510 0.004 2 500 52 52 GLY HA3 H 3.704 0.004 2 501 52 52 GLY CA C 46.880 0.008 1 502 52 52 GLY N N 101.351 0.000 1 503 54 54 HIS H H 6.120 0.003 1 504 54 54 HIS HA H 3.727 0.003 1 505 54 54 HIS HB2 H 1.480 0.001 2 506 54 54 HIS HB3 H 1.517 0.003 2 507 54 54 HIS HD1 H 9.616 0.003 1 508 54 54 HIS HD2 H 1.127 0.002 1 509 54 54 HIS HE1 H 1.619 0.002 1 510 54 54 HIS CA C 55.673 0.010 1 511 54 54 HIS CB C 27.856 0.018 1 512 54 54 HIS N N 117.344 0.000 1 513 54 54 HIS ND1 N 165.689 0.000 1 514 55 55 GLU H H 7.912 0.003 1 515 55 55 GLU HA H 3.707 0.004 1 516 55 55 GLU HB2 H 1.825 0.002 2 517 55 55 GLU HB3 H 1.901 0.000 2 518 55 55 GLU HG2 H 2.013 0.005 2 519 55 55 GLU HG3 H 2.170 0.004 2 520 55 55 GLU CA C 59.136 0.004 1 521 55 55 GLU CB C 29.480 0.002 1 522 55 55 GLU CG C 36.754 0.004 1 523 55 55 GLU N N 117.645 0.000 1 524 56 56 GLU H H 7.658 0.004 1 525 56 56 GLU HA H 4.040 0.001 1 526 56 56 GLU HB2 H 2.205 0.003 2 527 56 56 GLU HG2 H 2.318 0.006 2 528 56 56 GLU HG3 H 2.383 0.001 2 529 56 56 GLU CA C 59.307 0.009 1 530 56 56 GLU CB C 30.109 0.003 1 531 56 56 GLU CG C 36.177 0.013 1 532 56 56 GLU N N 120.756 0.000 1 533 57 57 MET H H 8.954 0.003 1 534 57 57 MET HA H 4.411 0.002 1 535 57 57 MET HB2 H 2.245 0.001 2 536 57 57 MET HB3 H 2.416 0.007 2 537 57 57 MET HG2 H 2.996 0.002 2 538 57 57 MET HG3 H 3.446 0.002 2 539 57 57 MET HE H 2.636 0.002 1 540 57 57 MET CA C 56.876 0.013 1 541 57 57 MET CB C 32.688 0.006 1 542 57 57 MET CG C 34.393 0.032 1 543 57 57 MET CE C 17.653 0.014 1 544 57 57 MET N N 115.049 0.000 1 545 58 58 LYS H H 7.719 0.004 1 546 58 58 LYS HA H 3.748 0.004 1 547 58 58 LYS HB2 H 1.963 0.002 2 548 58 58 LYS HB3 H 2.184 0.002 2 549 58 58 LYS HG2 H 1.373 0.004 2 550 58 58 LYS HD2 H 1.668 0.000 2 551 58 58 LYS HD3 H 1.754 0.002 2 552 58 58 LYS HE2 H 3.059 0.001 2 553 58 58 LYS CA C 57.147 0.006 1 554 58 58 LYS CB C 28.842 0.004 1 555 58 58 LYS CG C 24.920 0.004 1 556 58 58 LYS CD C 29.093 0.012 1 557 58 58 LYS CE C 42.545 0.010 1 558 58 58 LYS N N 114.691 0.000 1 559 59 59 LYS H H 7.635 0.003 1 560 59 59 LYS HA H 4.339 0.001 1 561 59 59 LYS HB2 H 1.699 0.007 2 562 59 59 LYS HB3 H 2.153 0.005 2 563 59 59 LYS HG2 H 1.685 0.002 2 564 59 59 LYS HD2 H 2.068 0.003 2 565 59 59 LYS HD3 H 2.139 0.004 2 566 59 59 LYS HE2 H 3.305 0.002 2 567 59 59 LYS CA C 55.532 0.002 1 568 59 59 LYS CB C 37.960 0.004 1 569 59 59 LYS CG C 25.190 0.038 1 570 59 59 LYS CD C 30.068 0.013 1 571 59 59 LYS CE C 42.674 0.011 1 572 59 59 LYS N N 118.744 0.000 1 573 60 60 GLY H H 7.575 0.003 1 574 60 60 GLY HA2 H 1.168 0.003 2 575 60 60 GLY HA3 H 2.677 0.003 2 576 60 60 GLY CA C 42.591 0.002 1 577 60 60 GLY N N 103.281 0.000 1 578 61 61 PRO HA H 4.153 0.006 1 579 61 61 PRO HB2 H 1.937 0.003 2 580 61 61 PRO HB3 H 2.073 0.005 2 581 61 61 PRO HG2 H 1.201 0.002 2 582 61 61 PRO HG3 H 2.032 0.003 2 583 61 61 PRO HD2 H -0.461 0.003 2 584 61 61 PRO HD3 H 2.557 0.007 2 585 61 61 PRO CA C 62.736 0.013 1 586 61 61 PRO CB C 34.276 0.056 1 587 61 61 PRO CG C 29.311 0.006 1 588 61 61 PRO CD C 48.333 0.023 1 589 62 62 THR H H 8.724 0.005 1 590 62 62 THR HA H 4.393 0.002 1 591 62 62 THR HB H 4.197 0.002 1 592 62 62 THR HG2 H 0.746 0.005 1 593 62 62 THR CA C 62.004 0.012 1 594 62 62 THR CB C 70.490 0.001 1 595 62 62 THR CG2 C 22.159 0.002 1 596 62 62 THR N N 110.717 0.000 1 597 63 63 LYS H H 8.326 0.003 1 598 63 63 LYS HA H 4.954 0.006 1 599 63 63 LYS HB2 H 1.855 0.001 2 600 63 63 LYS HB3 H 2.026 0.004 2 601 63 63 LYS HG2 H 1.570 0.003 2 602 63 63 LYS HG3 H 1.634 0.001 2 603 63 63 LYS HD2 H 1.761 0.000 2 604 63 63 LYS HE2 H 3.046 0.004 2 605 63 63 LYS CA C 56.097 0.026 1 606 63 63 LYS CB C 33.230 0.002 1 607 63 63 LYS CG C 24.910 0.004 1 608 63 63 LYS CD C 28.999 0.004 1 609 63 63 LYS CE C 42.092 0.007 1 610 63 63 LYS N N 124.369 0.000 1 611 64 64 CYS H H 8.724 0.003 1 612 64 64 CYS HA H 4.930 0.001 1 613 64 64 CYS HB2 H 2.716 0.003 2 614 64 64 CYS HB3 H 2.804 0.006 2 615 64 64 CYS CA C 58.139 0.000 1 616 64 64 CYS CB C 33.559 0.001 1 617 64 64 CYS N N 118.606 0.000 1 618 65 65 GLY H H 8.833 0.003 1 619 65 65 GLY HA2 H 3.525 0.004 2 620 65 65 GLY HA3 H 4.037 0.000 2 621 65 65 GLY CA C 45.258 0.058 1 622 65 65 GLY N N 102.324 0.000 1 623 66 66 ASP H H 7.704 0.008 1 624 66 66 ASP HA H 4.675 0.002 1 625 66 66 ASP HB2 H 2.868 0.006 2 626 66 66 ASP CA C 55.306 0.010 1 627 66 66 ASP CB C 41.406 0.026 1 628 66 66 ASP N N 117.490 0.000 1 629 68 68 HIS H H 6.984 0.006 1 630 68 68 HIS HA H 2.769 0.002 1 631 68 68 HIS HB2 H 1.013 0.005 2 632 68 68 HIS HB3 H 1.221 0.002 2 633 68 68 HIS HD1 H 8.840 0.003 1 634 68 68 HIS HD2 H 0.721 0.001 1 635 68 68 HIS HE1 H 0.896 0.001 1 636 68 68 HIS CA C 54.576 0.009 1 637 68 68 HIS CB C 26.090 0.003 1 638 68 68 HIS N N 117.890 0.000 1 639 68 68 HIS ND1 N 166.343 0.000 1 640 69 69 LYS H H 7.310 0.004 1 641 69 69 LYS HA H 4.309 0.002 1 642 69 69 LYS HB2 H 1.663 0.005 2 643 69 69 LYS HG2 H 1.169 0.001 2 644 69 69 LYS HG3 H 1.238 0.004 2 645 69 69 LYS HD2 H 1.599 0.002 2 646 69 69 LYS HE2 H 2.985 0.000 2 647 69 69 LYS CA C 55.182 0.003 1 648 69 69 LYS CB C 33.562 0.017 1 649 69 69 LYS CG C 24.726 0.012 1 650 69 69 LYS CD C 29.014 0.028 1 651 69 69 LYS CE C 42.356 0.005 1 652 69 69 LYS N N 124.234 0.000 1 653 70 70 LYS H H 7.896 0.003 1 654 70 70 LYS HA H 3.939 0.004 1 655 70 70 LYS HB2 H 1.525 0.003 2 656 70 70 LYS HB3 H 1.641 0.000 2 657 70 70 LYS HG2 H 1.226 0.001 2 658 70 70 LYS HD2 H 1.487 0.001 2 659 70 70 LYS HE2 H 2.828 0.002 2 660 70 70 LYS CA C 57.872 0.005 1 661 70 70 LYS CB C 33.463 0.014 1 662 70 70 LYS CG C 24.826 0.024 1 663 70 70 LYS CD C 28.885 0.035 1 664 70 70 LYS CE C 42.058 0.026 1 665 70 70 LYS N N 128.597 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 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HEM, 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 30 1 HEM HAM H 9.418 0.001 1 2 30 1 HEM HBM H 9.241 0.003 1 3 30 1 HEM HDM H 9.491 0.001 1 4 30 1 HEM HGM H 9.258 0.000 1 5 30 1 HEM HT2A H 5.980 0.001 1 6 30 1 HEM HT4A H 6.436 0.001 1 7 30 1 HEM QM1 H 3.521 0.001 1 8 30 1 HEM QM3 H 3.501 0.009 1 9 30 1 HEM QM5 H 2.825 0.001 1 10 30 1 HEM QM8 H 3.317 0.001 1 11 30 1 HEM QT2 H 2.098 0.003 1 12 30 1 HEM QT4 H 1.948 0.002 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HEM, 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 53 1 HEM HAM H 9.742 0.001 1 2 53 1 HEM HBM H 9.840 0.001 1 3 53 1 HEM HDM H 10.232 0.001 1 4 53 1 HEM HGM H 9.494 0.001 1 5 53 1 HEM HT2A H 6.666 0.002 1 6 53 1 HEM HT4A H 6.551 0.002 1 7 53 1 HEM QM1 H 4.445 0.002 1 8 53 1 HEM QM3 H 3.932 0.001 1 9 53 1 HEM QM5 H 3.455 0.002 1 10 53 1 HEM QM8 H 3.917 0.000 1 11 53 1 HEM QT2 H 2.475 0.001 1 12 53 1 HEM QT4 H 2.916 0.002 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 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HEM, 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 67 1 HEM HAM H 9.013 0.001 1 2 67 1 HEM HBM H 9.380 0.003 1 3 67 1 HEM HDM H 9.414 0.001 1 4 67 1 HEM HGM H 9.481 0.002 1 5 67 1 HEM HT2A H 5.908 0.001 1 6 67 1 HEM HT4A H 6.356 0.002 1 7 67 1 HEM QM1 H 3.602 0.001 1 8 67 1 HEM QM3 H 3.029 0.003 1 9 67 1 HEM QM5 H 3.780 0.001 1 10 67 1 HEM QM8 H 3.335 0.000 1 11 67 1 HEM QT2 H 2.040 0.002 1 stop_ save_