data_27987 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone, side chain and heme resonance assignment of the triheme cytochrome PpcA from Geobacter metallireducens in the oxidized state ; _BMRB_accession_number 27987 _BMRB_flat_file_name bmr27987.str _Entry_type original _Submission_date 2019-07-24 _Accession_date 2019-07-24 _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 Dantas Joana M. . 3 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" 431 "13C chemical shifts" 263 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-31 update BMRB 'update entry citation' 2019-11-07 original author 'original release' stop_ _Original_release_date 2019-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone, side chain and heme resonance assignment of the triheme cytochrome PpcA from Geobacter metallireducens in the oxidized state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31617060 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Portela Pilar C. . 2 Dantas Joana M. . 3 Salgueiro Carlos A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31 _Page_last 36 _Year 2019 _Details . 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 yes _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 (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_ _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 _Variant _Gene_mnemonic $PpcA_Polypeptide 'Geobacter metallireducens' 269799 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 mM '[U-100% 13C; U-100% 15N]' $entity_HEM 1 mM 'natural abundance' D2O 8 % [U-2H] H2O 92 % 'natural abundance' '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 0.6 mM 'natural abundance' $entity_HEM 0.6 mM 'natural abundance' D2O 8 % [U-2H] H2O 92 % 'natural abundance' 'sodium phosphate' 45 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PpcA_Polypeptide 0.4 mM 'natural abundance' $entity_HEM 0.4 mM 'natural abundance' D2O 100 % [U-2H] 'sodium phosphate' 45 mM 'natural abundance' 'sodium chloride' 100 mM '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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 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 5.6 . pH pressure 1 . atm temperature 297.5 . 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 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 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 HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CO)CACB' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 5.341 0.001 1 2 1 1 ALA HB H 2.775 0.002 1 3 1 1 ALA CA C 53.351 0.003 1 4 1 1 ALA CB C 20.630 0.056 1 5 2 2 ASP HA H 7.531 0.000 1 6 2 2 ASP HB2 H 4.176 0.001 2 7 2 2 ASP HB3 H 4.521 0.001 2 8 2 2 ASP CA C 59.003 0.024 1 9 2 2 ASP CB C 42.457 0.041 1 10 3 3 GLU H H 9.907 0.002 1 11 3 3 GLU HA H 6.912 0.001 1 12 3 3 GLU HB2 H 3.046 0.005 2 13 3 3 GLU HG2 H 3.095 0.001 2 14 3 3 GLU HG3 H 3.146 0.000 2 15 3 3 GLU CA C 57.179 0.018 1 16 3 3 GLU CB C 33.625 0.038 1 17 3 3 GLU CG C 37.601 0.002 1 18 3 3 GLU N N 122.524 0.006 1 19 4 4 LEU H H 10.126 0.001 1 20 4 4 LEU HA H 5.606 0.001 1 21 4 4 LEU HB2 H 1.625 0.002 2 22 4 4 LEU HB3 H 2.459 0.001 2 23 4 4 LEU HG H 4.267 0.001 1 24 4 4 LEU HD1 H 1.936 0.001 2 25 4 4 LEU HD2 H 2.574 0.002 2 26 4 4 LEU CA C 54.351 0.019 1 27 4 4 LEU CB C 46.673 0.040 1 28 4 4 LEU CG C 29.484 0.005 1 29 4 4 LEU CD1 C 24.851 0.026 2 30 4 4 LEU CD2 C 26.675 0.023 2 31 4 4 LEU N N 125.501 0.009 1 32 5 5 THR H H 8.912 0.002 1 33 5 5 THR HA H 5.230 0.001 1 34 5 5 THR HB H 4.254 0.003 1 35 5 5 THR HG2 H 1.559 0.002 1 36 5 5 THR CA C 62.341 0.077 1 37 5 5 THR CB C 70.682 0.032 1 38 5 5 THR CG2 C 22.060 0.017 1 39 5 5 THR N N 118.018 0.017 1 40 6 6 PHE H H 9.581 0.002 1 41 6 6 PHE HA H 5.134 0.001 1 42 6 6 PHE HB2 H 2.736 0.002 2 43 6 6 PHE HB3 H 3.101 0.001 2 44 6 6 PHE HD2 H 6.487 0.002 3 45 6 6 PHE HE2 H 5.821 0.018 3 46 6 6 PHE HZ H 5.192 0.000 1 47 6 6 PHE CA C 54.976 0.016 1 48 6 6 PHE CB C 39.456 0.016 1 49 6 6 PHE CD2 C 130.680 0.092 3 50 6 6 PHE CE2 C 130.581 0.038 3 51 6 6 PHE CZ C 128.213 0.000 1 52 6 6 PHE N N 128.311 0.011 1 53 7 7 LYS H H 8.947 0.001 1 54 7 7 LYS HA H 5.148 0.000 1 55 7 7 LYS HB2 H 1.845 0.001 2 56 7 7 LYS HB3 H 1.940 0.001 2 57 7 7 LYS HG2 H 1.725 0.001 2 58 7 7 LYS HG3 H 1.741 0.001 2 59 7 7 LYS HD2 H 1.894 0.000 2 60 7 7 LYS HE2 H 3.164 0.001 2 61 7 7 LYS HE3 H 3.259 0.000 2 62 7 7 LYS CA C 56.144 0.030 1 63 7 7 LYS CB C 32.132 0.027 1 64 7 7 LYS CG C 24.625 0.022 1 65 7 7 LYS CD C 28.444 0.026 1 66 7 7 LYS CE C 41.921 0.037 1 67 7 7 LYS N N 125.827 0.026 1 68 8 8 ALA H H 9.852 0.001 1 69 8 8 ALA HA H 4.868 0.003 1 70 8 8 ALA HB H 4.399 0.001 1 71 8 8 ALA CA C 52.667 0.017 1 72 8 8 ALA CB C 24.327 0.032 1 73 8 8 ALA N N 124.714 0.020 1 74 9 9 LYS H H 10.087 0.001 1 75 9 9 LYS HA H 4.454 0.003 1 76 9 9 LYS HB2 H 1.629 0.000 2 77 9 9 LYS HB3 H 1.651 0.000 2 78 9 9 LYS HG2 H 1.084 0.003 2 79 9 9 LYS HG3 H 1.214 0.001 2 80 9 9 LYS HD2 H 1.316 0.001 2 81 9 9 LYS HE2 H 2.476 0.001 2 82 9 9 LYS HE3 H 2.530 0.001 2 83 9 9 LYS CA C 59.296 0.016 1 84 9 9 LYS CB C 31.939 0.006 1 85 9 9 LYS CG C 24.233 0.014 1 86 9 9 LYS CD C 28.828 0.027 1 87 9 9 LYS CE C 41.493 0.014 1 88 9 9 LYS N N 125.283 0.019 1 89 10 10 ASN H H 10.080 0.001 1 90 10 10 ASN HA H 5.349 0.001 1 91 10 10 ASN HB2 H 2.036 0.001 2 92 10 10 ASN HB3 H 3.254 0.000 2 93 10 10 ASN CA C 54.065 0.015 1 94 10 10 ASN CB C 36.212 0.009 1 95 10 10 ASN N N 114.834 0.025 1 96 11 11 GLY H H 9.729 0.002 1 97 11 11 GLY HA2 H 5.466 0.001 2 98 11 11 GLY HA3 H 7.128 0.002 2 99 11 11 GLY CA C 47.812 0.004 1 100 11 11 GLY N N 113.405 0.024 1 101 12 12 ASP H H 10.326 0.001 1 102 12 12 ASP HA H 7.116 0.000 1 103 12 12 ASP HB2 H 3.552 0.002 2 104 12 12 ASP HB3 H 3.894 0.000 2 105 12 12 ASP CA C 57.979 0.020 1 106 12 12 ASP CB C 42.479 0.031 1 107 12 12 ASP N N 133.360 0.008 1 108 13 13 VAL H H 10.712 0.002 1 109 13 13 VAL HA H 6.659 0.000 1 110 13 13 VAL HB H 3.151 0.000 1 111 13 13 VAL HG1 H 0.804 0.000 2 112 13 13 VAL HG2 H 5.978 0.002 2 113 13 13 VAL CA C 62.192 0.042 1 114 13 13 VAL CB C 36.505 0.010 1 115 13 13 VAL CG1 C 21.479 0.030 2 116 13 13 VAL CG2 C 22.345 0.031 2 117 13 13 VAL N N 121.810 0.048 1 118 14 14 LYS H H 9.718 0.001 1 119 14 14 LYS HA H 5.159 0.001 1 120 14 14 LYS HB2 H 2.160 0.000 2 121 14 14 LYS HB3 H 2.188 0.000 2 122 14 14 LYS HG2 H 1.907 0.001 2 123 14 14 LYS HG3 H 2.029 0.000 2 124 14 14 LYS HD2 H 2.063 0.000 2 125 14 14 LYS HD3 H 2.121 0.000 2 126 14 14 LYS HE2 H 3.386 0.000 2 127 14 14 LYS CA C 56.894 0.019 1 128 14 14 LYS CB C 33.051 0.033 1 129 14 14 LYS CG C 25.363 0.033 1 130 14 14 LYS CD C 29.274 0.031 1 131 14 14 LYS CE C 42.349 0.003 1 132 14 14 LYS N N 129.577 0.022 1 133 15 15 PHE H H 9.772 0.001 1 134 15 15 PHE HA H 5.819 0.001 1 135 15 15 PHE HB2 H 2.962 0.001 2 136 15 15 PHE HB3 H 3.473 0.001 2 137 15 15 PHE CA C 52.696 0.035 1 138 15 15 PHE CB C 43.156 0.018 1 139 15 15 PHE N N 122.407 0.012 1 140 16 16 PRO HA H 6.899 0.001 1 141 16 16 PRO HB2 H 3.319 0.002 2 142 16 16 PRO HB3 H 4.192 0.002 2 143 16 16 PRO HG2 H 1.972 0.000 2 144 16 16 PRO HG3 H 3.572 0.005 2 145 16 16 PRO HD2 H 4.151 0.001 2 146 16 16 PRO HD3 H 4.293 0.003 2 147 16 16 PRO CA C 64.071 0.038 1 148 16 16 PRO CB C 31.124 0.037 1 149 16 16 PRO CG C 28.261 0.004 1 150 16 16 PRO CD C 52.240 0.027 1 151 17 17 HIS H H 11.602 0.001 1 152 17 17 HIS HA H 8.398 0.002 1 153 17 17 HIS HB2 H 12.287 0.004 2 154 17 17 HIS HB3 H 17.696 0.000 2 155 17 17 HIS CA C 73.593 0.048 1 156 17 17 HIS CB C 27.579 0.021 1 157 17 17 HIS N N 138.806 0.025 1 158 18 18 LYS H H 12.836 0.001 1 159 18 18 LYS HA H 7.325 0.000 1 160 18 18 LYS HB2 H 4.112 0.001 2 161 18 18 LYS HG2 H 2.794 0.002 2 162 18 18 LYS HG3 H 2.972 0.003 2 163 18 18 LYS HD2 H 2.943 0.002 2 164 18 18 LYS HD3 H 3.031 0.001 2 165 18 18 LYS HE2 H 3.895 0.002 2 166 18 18 LYS CA C 62.943 0.023 1 167 18 18 LYS CB C 33.514 0.036 1 168 18 18 LYS CG C 26.138 0.035 1 169 18 18 LYS CD C 30.005 0.022 1 170 18 18 LYS CE C 43.092 0.036 1 171 18 18 LYS N N 127.202 0.053 1 172 19 19 LYS H H 10.947 0.001 1 173 19 19 LYS HA H 5.536 0.001 1 174 19 19 LYS HB2 H 3.328 0.001 2 175 19 19 LYS HB3 H 3.786 0.001 2 176 19 19 LYS HG2 H 2.120 0.001 2 177 19 19 LYS HG3 H 2.277 0.001 2 178 19 19 LYS HD2 H 1.694 0.001 2 179 19 19 LYS HD3 H 1.896 0.000 2 180 19 19 LYS HE2 H 2.608 0.002 2 181 19 19 LYS HE3 H 2.760 0.001 2 182 19 19 LYS CA C 60.909 0.024 1 183 19 19 LYS CB C 33.566 0.039 1 184 19 19 LYS CG C 25.353 0.013 1 185 19 19 LYS CD C 29.031 0.034 1 186 19 19 LYS CE C 41.727 0.037 1 187 19 19 LYS N N 121.713 0.048 1 188 20 20 HIS H H 11.836 0.002 1 189 20 20 HIS HA H 7.676 0.001 1 190 20 20 HIS HB2 H 5.881 0.003 2 191 20 20 HIS HB3 H 8.159 0.002 2 192 20 20 HIS CA C 81.378 0.038 1 193 20 20 HIS CB C 20.363 0.027 1 194 20 20 HIS N N 116.185 0.026 1 195 21 21 GLN H H 10.287 0.001 1 196 21 21 GLN HA H 3.080 0.001 1 197 21 21 GLN HB2 H 2.017 0.003 2 198 21 21 GLN HB3 H 3.641 0.001 2 199 21 21 GLN HG2 H 0.208 0.002 2 200 21 21 GLN CA C 59.264 0.028 1 201 21 21 GLN CB C 27.027 0.028 1 202 21 21 GLN CG C 33.532 0.019 1 203 21 21 GLN N N 122.145 0.041 1 204 22 22 GLN H H 8.530 0.001 1 205 22 22 GLN HA H 4.347 0.002 1 206 22 22 GLN HB2 H 2.597 0.001 2 207 22 22 GLN HB3 H 2.936 0.002 2 208 22 22 GLN HG2 H 2.783 0.000 2 209 22 22 GLN HG3 H 3.090 0.000 2 210 22 22 GLN HE21 H 7.214 0.000 2 211 22 22 GLN HE22 H 7.866 0.000 2 212 22 22 GLN CA C 58.686 0.019 1 213 22 22 GLN CB C 29.263 0.027 1 214 22 22 GLN CG C 34.249 0.025 1 215 22 22 GLN N N 117.548 0.035 1 216 22 22 GLN NE2 N 111.871 0.000 1 217 23 23 VAL H H 8.784 0.001 1 218 23 23 VAL HA H 4.090 0.001 1 219 23 23 VAL HB H 2.580 0.002 1 220 23 23 VAL HG1 H 1.012 0.001 2 221 23 23 VAL HG2 H 1.467 0.001 2 222 23 23 VAL CA C 64.737 0.028 1 223 23 23 VAL CB C 33.132 0.019 1 224 23 23 VAL CG1 C 21.358 0.032 2 225 23 23 VAL CG2 C 22.058 0.028 2 226 23 23 VAL N N 115.199 0.081 1 227 24 24 VAL H H 8.464 0.001 1 228 24 24 VAL HA H 3.339 0.001 1 229 24 24 VAL HB H 1.170 0.004 1 230 24 24 VAL HG1 H -0.309 0.002 2 231 24 24 VAL HG2 H -0.432 0.001 2 232 24 24 VAL CA C 63.724 0.035 1 233 24 24 VAL CB C 30.534 0.035 1 234 24 24 VAL CG1 C 21.028 0.043 2 235 24 24 VAL CG2 C 21.950 0.038 2 236 24 24 VAL N N 119.586 0.028 1 237 25 25 GLY H H 7.013 0.002 1 238 25 25 GLY HA2 H 3.574 0.000 2 239 25 25 GLY HA3 H 3.736 0.000 2 240 25 25 GLY CA C 46.575 0.023 1 241 25 25 GLY N N 105.824 0.009 1 242 26 26 ASN H H 6.679 0.001 1 243 26 26 ASN HA H 4.553 0.005 1 244 26 26 ASN HB2 H 2.453 0.000 2 245 26 26 ASN HB3 H 2.738 0.002 2 246 26 26 ASN HD21 H 6.783 0.000 2 247 26 26 ASN HD22 H 7.500 0.000 2 248 26 26 ASN CA C 52.304 0.028 1 249 26 26 ASN CB C 39.290 0.024 1 250 26 26 ASN N N 115.539 0.018 1 251 26 26 ASN ND2 N 111.977 0.003 1 252 27 27 CYS H H 8.295 0.001 1 253 27 27 CYS HA H 2.974 0.002 1 254 27 27 CYS HB2 H 4.115 0.000 2 255 27 27 CYS HB3 H 5.018 0.002 2 256 27 27 CYS CA C 56.392 0.026 1 257 27 27 CYS CB C 32.126 0.034 1 258 27 27 CYS N N 122.194 0.014 1 259 28 28 LYS H H 8.439 0.001 1 260 28 28 LYS HA H 5.693 0.001 1 261 28 28 LYS HB2 H 2.318 0.001 2 262 28 28 LYS HB3 H 2.338 0.000 2 263 28 28 LYS HG2 H 2.169 0.000 2 264 28 28 LYS HD2 H 2.180 0.000 2 265 28 28 LYS HE2 H 3.440 0.000 2 266 28 28 LYS CA C 58.462 0.030 1 267 28 28 LYS CB C 32.814 0.022 1 268 28 28 LYS CG C 25.869 0.002 1 269 28 28 LYS CD C 29.679 0.003 1 270 28 28 LYS CE C 42.579 0.003 1 271 28 28 LYS N N 117.706 0.044 1 272 29 29 LYS H H 7.264 0.002 1 273 29 29 LYS HA H 3.780 0.001 1 274 29 29 LYS HB2 H 0.472 0.002 2 275 29 29 LYS HB3 H 0.932 0.002 2 276 29 29 LYS HG2 H 0.300 0.001 2 277 29 29 LYS HG3 H 0.467 0.001 2 278 29 29 LYS HD2 H 1.024 0.003 2 279 29 29 LYS HE2 H 2.122 0.001 2 280 29 29 LYS HE3 H 2.244 0.001 2 281 29 29 LYS CA C 57.331 0.022 1 282 29 29 LYS CB C 31.128 0.036 1 283 29 29 LYS CG C 24.012 0.028 1 284 29 29 LYS CD C 27.450 0.018 1 285 29 29 LYS CE C 41.483 0.038 1 286 29 29 LYS N N 117.313 0.015 1 287 30 30 CYS H H 6.862 0.002 1 288 30 30 CYS HA H 4.538 0.000 1 289 30 30 CYS HB2 H 0.487 0.002 2 290 30 30 CYS HB3 H 1.228 0.001 2 291 30 30 CYS CA C 54.812 0.023 1 292 30 30 CYS CB C 38.630 0.015 1 293 30 30 CYS N N 109.738 0.017 1 294 31 31 HIS H H 12.014 0.002 1 295 31 31 HIS HA H 10.227 0.002 1 296 31 31 HIS HB2 H 10.770 0.004 2 297 31 31 HIS HB3 H 13.004 0.000 2 298 31 31 HIS CA C 83.157 0.045 1 299 31 31 HIS CB C 23.342 0.034 1 300 31 31 HIS N N 121.405 0.041 1 301 32 32 GLU H H 10.777 0.001 1 302 32 32 GLU HA H 5.237 0.001 1 303 32 32 GLU HB2 H 2.911 0.000 2 304 32 32 GLU HB3 H 3.011 0.003 2 305 32 32 GLU HG2 H 2.968 0.000 2 306 32 32 GLU HG3 H 3.006 0.000 2 307 32 32 GLU CA C 61.528 0.014 1 308 32 32 GLU CB C 31.071 0.010 1 309 32 32 GLU CG C 36.882 0.010 1 310 32 32 GLU N N 129.801 0.020 1 311 33 33 LYS H H 10.328 0.002 1 312 33 33 LYS HA H 5.364 0.001 1 313 33 33 LYS HB2 H 2.721 0.002 2 314 33 33 LYS HB3 H 2.802 0.001 2 315 33 33 LYS HG2 H 2.041 0.000 2 316 33 33 LYS HD2 H 2.186 0.000 2 317 33 33 LYS HE2 H 3.400 0.000 2 318 33 33 LYS CA C 56.297 0.042 1 319 33 33 LYS CB C 32.718 0.038 1 320 33 33 LYS CG C 25.936 0.014 1 321 33 33 LYS CD C 29.463 0.016 1 322 33 33 LYS CE C 42.649 0.002 1 323 33 33 LYS N N 117.355 0.009 1 324 34 34 GLY H H 8.991 0.002 1 325 34 34 GLY HA2 H 5.114 0.000 2 326 34 34 GLY HA3 H 5.197 0.006 2 327 34 34 GLY CA C 45.175 0.012 1 328 34 34 GLY N N 108.817 0.011 1 329 35 35 PRO HA H 5.975 0.001 1 330 35 35 PRO HB2 H -0.909 0.002 2 331 35 35 PRO HB3 H -0.541 0.002 2 332 35 35 PRO HG2 H 1.397 0.002 2 333 35 35 PRO HG3 H 1.512 0.000 2 334 35 35 PRO HD2 H 3.707 0.001 2 335 35 35 PRO HD3 H 4.275 0.000 2 336 35 35 PRO CA C 64.589 0.021 1 337 35 35 PRO CB C 30.930 0.035 1 338 35 35 PRO CG C 27.058 0.035 1 339 35 35 PRO CD C 50.194 0.018 1 340 36 36 GLY HA2 H 0.430 0.002 2 341 36 36 GLY HA3 H 3.616 0.001 2 342 36 36 GLY CA C 44.032 0.034 1 343 37 37 LYS H H 7.369 0.001 1 344 37 37 LYS HA H 2.791 0.002 1 345 37 37 LYS HB2 H 1.224 0.001 2 346 37 37 LYS HB3 H 1.249 0.000 2 347 37 37 LYS HG2 H 0.582 0.003 2 348 37 37 LYS HG3 H 0.799 0.001 2 349 37 37 LYS HD2 H 0.977 0.003 2 350 37 37 LYS HE2 H 2.471 0.001 2 351 37 37 LYS HE3 H 2.543 0.002 2 352 37 37 LYS CA C 56.197 0.022 1 353 37 37 LYS CB C 31.821 0.036 1 354 37 37 LYS CG C 24.125 0.032 1 355 37 37 LYS CD C 27.710 0.039 1 356 37 37 LYS CE C 41.471 0.014 1 357 37 37 LYS N N 118.635 0.010 1 358 38 38 ILE H H 9.793 0.001 1 359 38 38 ILE HA H 5.192 0.003 1 360 38 38 ILE HB H 1.159 0.001 1 361 38 38 ILE HG2 H 0.637 0.000 1 362 38 38 ILE HD1 H 1.281 0.002 1 363 38 38 ILE CA C 61.780 0.012 1 364 38 38 ILE CB C 40.795 0.036 1 365 38 38 ILE CG1 C 30.739 0.009 1 366 38 38 ILE CG2 C 15.613 0.033 1 367 38 38 ILE CD1 C 14.204 0.033 1 368 38 38 ILE N N 128.920 0.041 1 369 39 39 GLU H H 9.418 0.002 1 370 39 39 GLU HA H 4.076 0.001 1 371 39 39 GLU HB2 H 2.189 0.000 2 372 39 39 GLU HB3 H 2.221 0.001 2 373 39 39 GLU HG2 H 2.383 0.001 2 374 39 39 GLU HG3 H 2.433 0.000 2 375 39 39 GLU CA C 58.242 0.024 1 376 39 39 GLU CB C 29.212 0.019 1 377 39 39 GLU CG C 36.081 0.004 1 378 39 39 GLU N N 132.065 0.019 1 379 40 40 GLY H H 9.000 0.001 1 380 40 40 GLY HA2 H 3.674 0.002 2 381 40 40 GLY HA3 H 4.071 0.004 2 382 40 40 GLY CA C 45.057 0.014 1 383 40 40 GLY N N 113.046 0.016 1 384 41 41 PHE H H 7.424 0.002 1 385 41 41 PHE HA H 2.731 0.000 1 386 41 41 PHE HB2 H 2.026 0.001 2 387 41 41 PHE HB3 H 2.169 0.000 2 388 41 41 PHE HD2 H 5.347 0.000 3 389 41 41 PHE CA C 60.582 0.035 1 390 41 41 PHE CB C 38.434 0.027 1 391 41 41 PHE CD2 C 129.556 0.000 3 392 41 41 PHE N N 120.085 0.009 1 393 42 42 GLY HA2 H 2.079 0.000 2 394 42 42 GLY HA3 H 2.112 0.000 2 395 42 42 GLY CA C 43.109 0.010 1 396 43 43 LYS H H 7.245 0.002 1 397 43 43 LYS HA H -0.089 0.003 1 398 43 43 LYS HB2 H -0.748 0.004 2 399 43 43 LYS HB3 H 0.929 0.004 2 400 43 43 LYS HG2 H 4.104 0.004 2 401 43 43 LYS HD2 H 1.401 0.001 2 402 43 43 LYS HE2 H 2.950 0.002 2 403 43 43 LYS HE3 H 3.896 0.002 2 404 43 43 LYS CA C 58.705 0.031 1 405 43 43 LYS CB C 31.733 0.027 1 406 43 43 LYS CG C 25.471 0.036 1 407 43 43 LYS CD C 30.761 0.012 1 408 43 43 LYS CE C 43.526 0.039 1 409 43 43 LYS N N 120.771 0.009 1 410 44 44 ASP H H 8.653 0.002 1 411 44 44 ASP HA H 6.880 0.000 1 412 44 44 ASP HB2 H 3.220 0.000 2 413 44 44 ASP HB3 H 3.578 0.000 2 414 44 44 ASP CA C 59.473 0.019 1 415 44 44 ASP CB C 40.793 0.025 1 416 44 44 ASP N N 118.754 0.083 1 417 45 45 TRP H H 8.890 0.001 1 418 45 45 TRP HA H 4.096 0.001 1 419 45 45 TRP HB2 H 2.247 0.000 2 420 45 45 TRP HB3 H 3.167 0.002 2 421 45 45 TRP HD1 H 7.221 0.005 1 422 45 45 TRP HE1 H 10.436 0.000 1 423 45 45 TRP HE3 H 5.527 0.002 1 424 45 45 TRP HZ2 H 7.430 0.003 1 425 45 45 TRP HZ3 H 3.925 0.002 1 426 45 45 TRP HH2 H 4.481 0.000 1 427 45 45 TRP CA C 62.006 0.036 1 428 45 45 TRP CB C 31.461 0.016 1 429 45 45 TRP CD1 C 128.214 0.056 1 430 45 45 TRP CE3 C 119.822 0.091 1 431 45 45 TRP CZ2 C 115.244 0.009 1 432 45 45 TRP CZ3 C 117.598 0.005 1 433 45 45 TRP CH2 C 121.673 0.019 1 434 45 45 TRP N N 122.331 0.015 1 435 45 45 TRP NE1 N 131.520 0.000 1 436 46 46 ALA H H 8.133 0.001 1 437 46 46 ALA HA H 2.501 0.001 1 438 46 46 ALA HB H -2.686 0.013 1 439 46 46 ALA CA C 55.159 0.035 1 440 46 46 ALA CB C 15.833 0.055 1 441 46 46 ALA N N 119.277 0.022 1 442 47 47 HIS H H 12.624 0.003 1 443 47 47 HIS HA H 8.178 0.003 1 444 47 47 HIS HB2 H 15.459 0.000 2 445 47 47 HIS HB3 H 18.034 0.000 2 446 47 47 HIS CA C 63.436 0.039 1 447 47 47 HIS CB C 24.825 0.023 1 448 47 47 HIS N N 122.073 0.029 1 449 48 48 LYS H H 9.445 0.002 1 450 48 48 LYS HA H 5.170 0.001 1 451 48 48 LYS HB2 H 2.172 0.003 2 452 48 48 LYS HB3 H 2.648 0.001 2 453 48 48 LYS HG2 H 1.590 0.003 2 454 48 48 LYS HG3 H 1.990 0.002 2 455 48 48 LYS HD2 H 1.942 0.000 2 456 48 48 LYS HD3 H 2.056 0.002 2 457 48 48 LYS HE2 H 3.234 0.001 2 458 48 48 LYS CA C 60.007 0.028 1 459 48 48 LYS CB C 33.631 0.029 1 460 48 48 LYS CG C 25.212 0.032 1 461 48 48 LYS CD C 29.585 0.018 1 462 48 48 LYS CE C 42.405 0.007 1 463 48 48 LYS N N 120.473 0.022 1 464 49 49 THR H H 8.057 0.001 1 465 49 49 THR HA H 2.744 0.001 1 466 49 49 THR HB H 1.076 0.003 1 467 49 49 THR HG2 H -1.494 0.003 1 468 49 49 THR CA C 65.020 0.053 1 469 49 49 THR CB C 67.121 0.013 1 470 49 49 THR CG2 C 19.495 0.023 1 471 49 49 THR N N 114.291 0.013 1 472 50 50 CYS H H 6.172 0.003 1 473 50 50 CYS HA H -2.989 0.002 1 474 50 50 CYS HB2 H -0.802 0.005 2 475 50 50 CYS HB3 H 0.439 0.001 2 476 50 50 CYS CA C 54.981 0.024 1 477 50 50 CYS CB C 34.020 0.043 1 478 50 50 CYS N N 117.733 0.043 1 479 51 51 LYS H H 6.181 0.003 1 480 51 51 LYS HA H 5.727 0.001 1 481 51 51 LYS HB2 H 1.821 0.004 2 482 51 51 LYS HB3 H 3.434 0.001 2 483 51 51 LYS HD2 H 2.172 0.001 2 484 51 51 LYS HD3 H 2.907 0.003 2 485 51 51 LYS HE2 H 3.958 0.000 2 486 51 51 LYS CA C 60.803 0.025 1 487 51 51 LYS CB C 33.307 0.037 1 488 51 51 LYS CG C 26.388 0.017 1 489 51 51 LYS CD C 30.647 0.032 1 490 51 51 LYS CE C 42.290 0.022 1 491 51 51 LYS N N 114.373 0.039 1 492 52 52 GLY H H 6.946 0.002 1 493 52 52 GLY HA2 H 4.178 0.001 2 494 52 52 GLY HA3 H 4.408 0.002 2 495 52 52 GLY CA C 47.799 0.013 1 496 52 52 GLY N N 103.810 0.016 1 497 53 53 CYS H H 6.779 0.002 1 498 53 53 CYS HA H 4.267 0.000 1 499 53 53 CYS HB2 H -0.197 0.007 2 500 53 53 CYS HB3 H 1.077 0.001 2 501 53 53 CYS CA C 57.778 0.026 1 502 53 53 CYS CB C 28.177 0.029 1 503 53 53 CYS N N 119.732 0.014 1 504 54 54 HIS H H 10.378 0.001 1 505 54 54 HIS HA H 9.041 0.002 1 506 54 54 HIS HB2 H 18.202 0.000 2 507 54 54 HIS HB3 H 21.624 0.000 2 508 54 54 HIS CA C 60.565 0.035 1 509 54 54 HIS CB C 13.496 0.035 1 510 54 54 HIS N N 118.745 0.046 1 511 55 55 GLU H H 10.013 0.001 1 512 55 55 GLU HA H 4.888 0.002 1 513 55 55 GLU HB2 H 2.639 0.002 2 514 55 55 GLU HB3 H 2.972 0.001 2 515 55 55 GLU HG2 H 2.952 0.002 2 516 55 55 GLU HG3 H 3.304 0.002 2 517 55 55 GLU CA C 60.360 0.029 1 518 55 55 GLU CB C 30.426 0.038 1 519 55 55 GLU CG C 37.653 0.035 1 520 55 55 GLU N N 119.904 0.012 1 521 56 56 GLU H H 8.582 0.001 1 522 56 56 GLU HA H 4.303 0.002 1 523 56 56 GLU HB2 H 2.202 0.000 2 524 56 56 GLU HB3 H 2.306 0.000 2 525 56 56 GLU HG2 H 2.321 0.001 2 526 56 56 GLU HG3 H 2.462 0.001 2 527 56 56 GLU CA C 59.679 0.012 1 528 56 56 GLU CB C 30.214 0.016 1 529 56 56 GLU CG C 35.966 0.029 1 530 56 56 GLU N N 121.305 0.004 1 531 57 57 MET H H 9.311 0.002 1 532 57 57 MET HA H 4.377 0.003 1 533 57 57 MET HB2 H 2.253 0.003 2 534 57 57 MET HB3 H 2.847 0.000 2 535 57 57 MET HG2 H 2.530 0.002 2 536 57 57 MET HE H 1.867 0.000 1 537 57 57 MET CA C 57.043 0.018 1 538 57 57 MET CB C 32.826 0.018 1 539 57 57 MET CG C 33.902 0.025 1 540 57 57 MET CE C 16.820 0.000 1 541 57 57 MET N N 114.648 0.012 1 542 58 58 LYS H H 8.301 0.002 1 543 58 58 LYS HA H 4.330 0.003 1 544 58 58 LYS HB2 H 2.083 0.002 2 545 58 58 LYS HB3 H 2.222 0.002 2 546 58 58 LYS HG2 H 1.585 0.001 2 547 58 58 LYS HD2 H 1.801 0.001 2 548 58 58 LYS HD3 H 1.928 0.002 2 549 58 58 LYS HE2 H 3.182 0.000 2 550 58 58 LYS CA C 57.369 0.006 1 551 58 58 LYS CB C 29.173 0.029 1 552 58 58 LYS CG C 25.184 0.017 1 553 58 58 LYS CD C 29.244 0.022 1 554 58 58 LYS CE C 42.644 0.008 1 555 58 58 LYS N N 115.623 0.025 1 556 59 59 LYS H H 8.614 0.002 1 557 59 59 LYS HA H 4.179 0.001 1 558 59 59 LYS HB2 H 0.929 0.001 2 559 59 59 LYS HB3 H 1.209 0.001 2 560 59 59 LYS HG2 H 1.018 0.000 2 561 59 59 LYS HG3 H 1.111 0.001 2 562 59 59 LYS HD2 H 1.198 0.001 2 563 59 59 LYS HE2 H 2.603 0.003 2 564 59 59 LYS CA C 55.744 0.024 1 565 59 59 LYS CB C 38.043 0.035 1 566 59 59 LYS CG C 24.895 0.020 1 567 59 59 LYS CD C 29.284 0.029 1 568 59 59 LYS CE C 42.002 0.006 1 569 59 59 LYS N N 118.605 0.033 1 570 60 60 GLY H H 6.704 0.002 1 571 60 60 GLY HA2 H -1.297 0.004 2 572 60 60 GLY CA C 40.384 0.023 1 573 60 60 GLY N N 103.471 0.019 1 574 61 61 PRO HA H 4.914 0.001 1 575 61 61 PRO HB2 H 1.469 0.001 2 576 61 61 PRO HB3 H 1.672 0.002 2 577 61 61 PRO HG2 H -0.263 0.003 2 578 61 61 PRO HG3 H 1.698 0.001 2 579 61 61 PRO HD2 H 1.848 0.001 2 580 61 61 PRO CA C 63.078 0.030 1 581 61 61 PRO CB C 33.586 0.028 1 582 61 61 PRO CG C 28.740 0.036 1 583 61 61 PRO CD C 50.124 0.030 1 584 62 62 THR H H 9.411 0.001 1 585 62 62 THR HA H 4.955 0.005 1 586 62 62 THR HG2 H 2.472 0.001 1 587 62 62 THR CA C 62.741 0.033 1 588 62 62 THR CB C 70.941 0.028 1 589 62 62 THR CG2 C 23.651 0.017 1 590 62 62 THR N N 113.629 0.016 1 591 63 63 LYS H H 7.971 0.001 1 592 63 63 LYS HA H 3.838 0.001 1 593 63 63 LYS HB2 H 1.293 0.002 2 594 63 63 LYS HB3 H 1.422 0.002 2 595 63 63 LYS HG2 H 1.484 0.001 2 596 63 63 LYS HD2 H 1.192 0.000 2 597 63 63 LYS HD3 H 1.358 0.000 2 598 63 63 LYS HE2 H 2.852 0.001 2 599 63 63 LYS CA C 55.422 0.027 1 600 63 63 LYS CB C 32.525 0.031 1 601 63 63 LYS CG C 28.758 0.018 1 602 63 63 LYS CD C 24.881 0.007 1 603 63 63 LYS CE C 41.882 0.013 1 604 63 63 LYS N N 123.771 0.016 1 605 64 64 CYS H H 6.681 0.001 1 606 64 64 CYS HA H -1.171 0.003 1 607 64 64 CYS HB2 H -0.734 0.002 2 608 64 64 CYS HB3 H 1.152 0.002 2 609 64 64 CYS CA C 55.559 0.021 1 610 64 64 CYS CB C 33.732 0.030 1 611 64 64 CYS N N 117.160 0.078 1 612 65 65 GLY H H 8.446 0.001 1 613 65 65 GLY HA2 H 3.891 0.002 2 614 65 65 GLY HA3 H 5.255 0.000 2 615 65 65 GLY CA C 45.795 0.019 1 616 65 65 GLY N N 103.309 0.023 1 617 66 66 ASP H H 7.060 0.001 1 618 66 66 ASP HA H 4.677 0.002 1 619 66 66 ASP HB2 H 2.189 0.002 2 620 66 66 ASP HB3 H 2.338 0.001 2 621 66 66 ASP CA C 54.928 0.019 1 622 66 66 ASP CB C 40.909 0.030 1 623 66 66 ASP N N 116.796 0.009 1 624 67 67 CYS H H 6.843 0.002 1 625 67 67 CYS HA H 5.434 0.001 1 626 67 67 CYS HB2 H 1.820 0.001 2 627 67 67 CYS HB3 H 3.032 0.000 2 628 67 67 CYS CA C 57.329 0.017 1 629 67 67 CYS CB C 39.483 0.028 1 630 67 67 CYS N N 114.677 0.019 1 631 68 68 HIS H H 11.714 0.003 1 632 68 68 HIS HA H 10.578 0.002 1 633 68 68 HIS HB2 H 9.146 0.004 2 634 68 68 HIS HB3 H 12.632 0.007 2 635 68 68 HIS CA C 80.111 0.022 1 636 68 68 HIS CB C 24.054 0.029 1 637 68 68 HIS N N 121.425 0.027 1 638 69 69 LYS H H 10.538 0.001 1 639 69 69 LYS HA H 5.958 0.001 1 640 69 69 LYS HB2 H 2.777 0.002 2 641 69 69 LYS HB3 H 2.964 0.000 2 642 69 69 LYS HG2 H 2.220 0.000 2 643 69 69 LYS HG3 H 2.281 0.001 2 644 69 69 LYS HD2 H 2.239 0.000 2 645 69 69 LYS HE2 H 3.307 0.000 2 646 69 69 LYS CA C 57.012 0.014 1 647 69 69 LYS CB C 35.150 0.010 1 648 69 69 LYS CG C 25.600 0.010 1 649 69 69 LYS CD C 29.638 0.010 1 650 69 69 LYS CE C 42.844 0.011 1 651 69 69 LYS N N 127.700 0.012 1 652 70 70 LYS H H 9.200 0.001 1 653 70 70 LYS HA H 5.078 0.000 1 654 70 70 LYS HB2 H 2.425 0.002 2 655 70 70 LYS HB3 H 2.494 0.001 2 656 70 70 LYS HG2 H 2.168 0.001 2 657 70 70 LYS HD2 H 2.233 0.002 2 658 70 70 LYS HE2 H 3.454 0.003 2 659 70 70 LYS CA C 58.991 0.025 1 660 70 70 LYS CB C 34.283 0.038 1 661 70 70 LYS CG C 25.699 0.021 1 662 70 70 LYS CD C 29.737 0.020 1 663 70 70 LYS CE C 42.659 0.014 1 664 70 70 LYS N N 130.178 0.010 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CO)CACB' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 HA62 H 0.988 0.000 2 2 30 1 HEM HA63 H 9.028 0.000 2 3 30 1 HEM HA72 H -1.354 0.000 2 4 30 1 HEM HA73 H 3.351 0.000 2 5 30 1 HEM HB62 H -1.201 0.000 2 6 30 1 HEM HB63 H -0.520 0.000 2 7 30 1 HEM HB72 H -0.219 0.000 2 8 30 1 HEM HB73 H 0.223 0.000 2 9 30 1 HEM HBM H -1.994 0.000 1 10 30 1 HEM HDM H 0.025 0.000 1 11 30 1 HEM HGM H 5.940 0.000 1 12 30 1 HEM HT4A H -4.161 0.000 1 13 30 1 HEM CAA C -3.076 0.024 2 14 30 1 HEM CAC C -3.032 0.000 1 15 30 1 HEM CAD C -12.886 0.060 2 16 30 1 HEM CBA C 68.554 0.006 2 17 30 1 HEM CBB C 70.038 0.000 1 18 30 1 HEM CBC C 45.140 0.000 1 19 30 1 HEM CBD C 87.327 0.013 2 20 30 1 HEM CHA C -9.853 0.000 1 21 30 1 HEM CHB C 20.944 0.000 1 22 30 1 HEM CHD C 28.376 0.000 1 23 30 1 HEM CMA C -39.300 0.000 1 24 30 1 HEM CMB C -39.053 0.000 1 25 30 1 HEM CMC C -14.820 0.000 1 26 30 1 HEM CMD C -55.990 0.000 1 27 30 1 HEM QM1 H 19.945 0.000 1 28 30 1 HEM QM3 H 6.259 0.000 1 29 30 1 HEM QM5 H 25.009 0.000 1 30 30 1 HEM QM8 H 16.264 0.000 1 31 30 1 HEM QT2 H 1.692 0.000 1 32 30 1 HEM QT4 H -3.982 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CO)CACB' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 HA62 H 14.678 0.000 2 2 53 1 HEM HA63 H 22.341 0.000 2 3 53 1 HEM HA72 H 3.073 0.000 2 4 53 1 HEM HA73 H 5.233 0.000 2 5 53 1 HEM HB62 H -2.747 0.000 2 6 53 1 HEM HB63 H -1.089 0.000 2 7 53 1 HEM HB72 H -2.307 0.000 2 8 53 1 HEM HB73 H -1.982 0.000 2 9 53 1 HEM HAM H -4.838 0.000 1 10 53 1 HEM HDM H 7.479 0.000 1 11 53 1 HEM HGM H -1.533 0.000 1 12 53 1 HEM HT2A H -1.372 0.000 1 13 53 1 HEM CAA C -15.887 0.004 2 14 53 1 HEM CAB C -20.944 0.000 1 15 53 1 HEM CAD C -60.222 0.010 2 16 53 1 HEM CBA C 86.265 0.006 2 17 53 1 HEM CBB C 62.034 0.000 1 18 53 1 HEM CBC C 14.559 0.000 1 19 53 1 HEM CBD C 169.541 0.000 2 20 53 1 HEM CHA C 40.128 0.000 1 21 53 1 HEM CHB C 45.863 0.000 1 22 53 1 HEM CHC C 45.397 0.000 1 23 53 1 HEM CMA C -2.773 0.000 1 24 53 1 HEM CMB C -21.071 0.000 1 25 53 1 HEM CMC C -39.304 0.000 1 26 53 1 HEM CMD C -26.318 0.000 1 27 53 1 HEM QM1 H 10.209 0.000 1 28 53 1 HEM QM3 H 16.262 0.000 1 29 53 1 HEM QM5 H 14.966 0.000 1 30 53 1 HEM QM8 H 0.952 0.000 1 31 53 1 HEM QT2 H -1.921 0.000 1 32 53 1 HEM QT4 H -1.148 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CO)CACB' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 HA62 H 3.112 0.000 2 2 67 1 HEM HA63 H 4.296 0.000 2 3 67 1 HEM HA72 H 4.008 0.000 2 4 67 1 HEM HA73 H 4.505 0.000 2 5 67 1 HEM HB62 H -0.683 0.000 2 6 67 1 HEM HB63 H -0.185 0.000 2 7 67 1 HEM HB72 H -0.727 0.000 2 8 67 1 HEM HB73 H -0.108 0.000 2 9 67 1 HEM HBM H 0.240 0.000 1 10 67 1 HEM HDM H -1.039 0.000 1 11 67 1 HEM HT2A H 0.223 0.000 1 12 67 1 HEM HT4A H 0.031 0.000 1 13 67 1 HEM CAA C -16.770 0.005 2 14 67 1 HEM CAB C -8.041 0.000 1 15 67 1 HEM CAC C -8.667 0.000 1 16 67 1 HEM CAD C -17.267 0.007 2 17 67 1 HEM CBA C 94.236 0.000 2 18 67 1 HEM CBB C 62.660 0.000 1 19 67 1 HEM CBC C 63.506 0.000 1 20 67 1 HEM CBD C 93.153 0.000 2 21 67 1 HEM CHB C 27.830 0.000 1 22 67 1 HEM CHD C 21.087 0.000 1 23 67 1 HEM CMA C -37.648 0.000 1 24 67 1 HEM CMB C -32.843 0.000 1 25 67 1 HEM CMC C -23.438 0.000 1 26 67 1 HEM CMD C -36.825 0.000 1 27 67 1 HEM QM1 H 14.401 0.000 1 28 67 1 HEM QM3 H 10.992 0.000 1 29 67 1 HEM QM5 H 15.563 0.000 1 30 67 1 HEM QM8 H 15.401 0.000 1 31 67 1 HEM QT2 H 1.720 0.000 1 32 67 1 HEM QT4 H 1.217 0.000 1 stop_ save_