data_27987 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27987 _Entry.Title ; Backbone, side chain and heme resonance assignment of the triheme cytochrome PpcA from Geobacter metallireducens in the oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-24 _Entry.Accession_date 2019-07-24 _Entry.Last_release_date 2019-07-24 _Entry.Original_release_date 2019-07-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pilar Portela . C. . . 27987 2 Joana Dantas . M. . . 27987 3 Carlos Salgueiro . A. . . 27987 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27987 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 263 27987 '15N chemical shifts' 66 27987 '1H chemical shifts' 465 27987 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-03-31 2019-07-24 update BMRB 'update entry citation' 27987 1 . . 2019-11-07 2019-07-24 original author 'original release' 27987 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27987 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31617060 _Citation.DOI . _Citation.Full_citation . _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 _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 31 _Citation.Page_last 36 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pilar Portela . C. . . 27987 1 2 Joana Dantas . M. . . 27987 1 3 Carlos Salgueiro . A. . . 27987 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27987 _Assembly.ID 1 _Assembly.Name 'Cytochrome PpcA Gmet' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PpcA_Polypeptide 1 $PpcA_Polypeptide A . yes native no no . . . 27987 1 2 'HEM 1' 2 $entity_HEM A . yes native no no . . . 27987 1 3 'HEM 2' 2 $entity_HEM A . yes native no no . . . 27987 1 4 'HEM 3' 2 $entity_HEM A . yes native no no . . . 27987 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PpcA_Polypeptide _Entity.Sf_category entity _Entity.Sf_framecode PpcA_Polypeptide _Entity.Entry_ID 27987 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PpcA_Polypeptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADELTFKAKNGDVKFPHKKH QQVVGNCKKCHEKGPGKIEG FGKDWAHKTCKGCHEEMKKG PTKCGDCHKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 27987 1 2 . ASP . 27987 1 3 . GLU . 27987 1 4 . LEU . 27987 1 5 . THR . 27987 1 6 . PHE . 27987 1 7 . LYS . 27987 1 8 . ALA . 27987 1 9 . LYS . 27987 1 10 . ASN . 27987 1 11 . GLY . 27987 1 12 . ASP . 27987 1 13 . VAL . 27987 1 14 . LYS . 27987 1 15 . PHE . 27987 1 16 . PRO . 27987 1 17 . HIS . 27987 1 18 . LYS . 27987 1 19 . LYS . 27987 1 20 . HIS . 27987 1 21 . GLN . 27987 1 22 . GLN . 27987 1 23 . VAL . 27987 1 24 . VAL . 27987 1 25 . GLY . 27987 1 26 . ASN . 27987 1 27 . CYS . 27987 1 28 . LYS . 27987 1 29 . LYS . 27987 1 30 . CYS . 27987 1 31 . HIS . 27987 1 32 . GLU . 27987 1 33 . LYS . 27987 1 34 . GLY . 27987 1 35 . PRO . 27987 1 36 . GLY . 27987 1 37 . LYS . 27987 1 38 . ILE . 27987 1 39 . GLU . 27987 1 40 . GLY . 27987 1 41 . PHE . 27987 1 42 . GLY . 27987 1 43 . LYS . 27987 1 44 . ASP . 27987 1 45 . TRP . 27987 1 46 . ALA . 27987 1 47 . HIS . 27987 1 48 . LYS . 27987 1 49 . THR . 27987 1 50 . CYS . 27987 1 51 . LYS . 27987 1 52 . GLY . 27987 1 53 . CYS . 27987 1 54 . HIS . 27987 1 55 . GLU . 27987 1 56 . GLU . 27987 1 57 . MET . 27987 1 58 . LYS . 27987 1 59 . LYS . 27987 1 60 . GLY . 27987 1 61 . PRO . 27987 1 62 . THR . 27987 1 63 . LYS . 27987 1 64 . CYS . 27987 1 65 . GLY . 27987 1 66 . ASP . 27987 1 67 . CYS . 27987 1 68 . HIS . 27987 1 69 . LYS . 27987 1 70 . LYS . 27987 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 27987 1 . ASP 2 2 27987 1 . GLU 3 3 27987 1 . LEU 4 4 27987 1 . THR 5 5 27987 1 . PHE 6 6 27987 1 . LYS 7 7 27987 1 . ALA 8 8 27987 1 . LYS 9 9 27987 1 . ASN 10 10 27987 1 . GLY 11 11 27987 1 . ASP 12 12 27987 1 . VAL 13 13 27987 1 . LYS 14 14 27987 1 . PHE 15 15 27987 1 . PRO 16 16 27987 1 . HIS 17 17 27987 1 . LYS 18 18 27987 1 . LYS 19 19 27987 1 . HIS 20 20 27987 1 . GLN 21 21 27987 1 . GLN 22 22 27987 1 . VAL 23 23 27987 1 . VAL 24 24 27987 1 . GLY 25 25 27987 1 . ASN 26 26 27987 1 . CYS 27 27 27987 1 . LYS 28 28 27987 1 . LYS 29 29 27987 1 . CYS 30 30 27987 1 . HIS 31 31 27987 1 . GLU 32 32 27987 1 . LYS 33 33 27987 1 . GLY 34 34 27987 1 . PRO 35 35 27987 1 . GLY 36 36 27987 1 . LYS 37 37 27987 1 . ILE 38 38 27987 1 . GLU 39 39 27987 1 . GLY 40 40 27987 1 . PHE 41 41 27987 1 . GLY 42 42 27987 1 . LYS 43 43 27987 1 . ASP 44 44 27987 1 . TRP 45 45 27987 1 . ALA 46 46 27987 1 . HIS 47 47 27987 1 . LYS 48 48 27987 1 . THR 49 49 27987 1 . CYS 50 50 27987 1 . LYS 51 51 27987 1 . GLY 52 52 27987 1 . CYS 53 53 27987 1 . HIS 54 54 27987 1 . GLU 55 55 27987 1 . GLU 56 56 27987 1 . MET 57 57 27987 1 . LYS 58 58 27987 1 . LYS 59 59 27987 1 . GLY 60 60 27987 1 . PRO 61 61 27987 1 . THR 62 62 27987 1 . LYS 63 63 27987 1 . CYS 64 64 27987 1 . GLY 65 65 27987 1 . ASP 66 66 27987 1 . CYS 67 67 27987 1 . HIS 68 68 27987 1 . LYS 69 69 27987 1 . LYS 70 70 27987 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 27987 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 27987 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 27987 2 HEM 'Three letter code' 27987 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 27987 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27987 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PpcA_Polypeptide . 269799 organism . 'Geobacter metallireducens' 'Geobacter metallireducens' . . Bacteria . Geobacter metallireducens . GS-15 . . . . . . . . . ppcA . 27987 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27987 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PpcA_Polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCSGmet2902 . . . 27987 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 27987 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2016-01-20 _Chem_comp.Modified_date 2016-01-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 27987 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 27987 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 27987 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 27987 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27987 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 27987 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 27987 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 27987 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 27987 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 27987 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 27987 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 27987 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 27987 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 27987 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 27987 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 27987 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 27987 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 27987 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 27987 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 27987 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 27987 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 27987 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 27987 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 27987 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 27987 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 27987 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 27987 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 27987 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 27987 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 27987 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 27987 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 27987 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 27987 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 27987 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 27987 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 27987 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 27987 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 27987 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 27987 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 27987 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 27987 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 27987 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 27987 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 27987 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 27987 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 27987 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 27987 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 27987 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 27987 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 27987 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 27987 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 27987 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 27987 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 27987 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 27987 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 27987 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 27987 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 27987 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 27987 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 27987 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 27987 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 27987 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 27987 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 27987 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 27987 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 27987 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 27987 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 27987 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 27987 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 27987 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 27987 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 27987 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 27987 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 27987 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 27987 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 27987 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 27987 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 27987 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 27987 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 27987 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 27987 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 27987 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 27987 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 27987 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A no N 1 . 27987 HEM 2 . DOUB CHA C4D no N 2 . 27987 HEM 3 . SING CHA HHA no N 3 . 27987 HEM 4 . SING CHB C4A no N 4 . 27987 HEM 5 . DOUB CHB C1B no N 5 . 27987 HEM 6 . SING CHB HHB no N 6 . 27987 HEM 7 . SING CHC C4B no N 7 . 27987 HEM 8 . DOUB CHC C1C no N 8 . 27987 HEM 9 . SING CHC HHC no N 9 . 27987 HEM 10 . DOUB CHD C4C no N 10 . 27987 HEM 11 . SING CHD C1D no N 11 . 27987 HEM 12 . SING CHD HHD no N 12 . 27987 HEM 13 . DOUB C1A C2A yes N 13 . 27987 HEM 14 . SING C1A NA yes N 14 . 27987 HEM 15 . SING C2A C3A yes N 15 . 27987 HEM 16 . SING C2A CAA no N 16 . 27987 HEM 17 . DOUB C3A C4A yes N 17 . 27987 HEM 18 . SING C3A CMA no N 18 . 27987 HEM 19 . SING C4A NA yes N 19 . 27987 HEM 20 . SING CMA HMA no N 20 . 27987 HEM 21 . SING CMA HMAA no N 21 . 27987 HEM 22 . SING CMA HMAB no N 22 . 27987 HEM 23 . SING CAA CBA no N 23 . 27987 HEM 24 . SING CAA HAA no N 24 . 27987 HEM 25 . SING CAA HAAA no N 25 . 27987 HEM 26 . SING CBA CGA no N 26 . 27987 HEM 27 . SING CBA HBA no N 27 . 27987 HEM 28 . SING CBA HBAA no N 28 . 27987 HEM 29 . DOUB CGA O1A no N 29 . 27987 HEM 30 . SING CGA O2A no N 30 . 27987 HEM 31 . SING C1B C2B no N 31 . 27987 HEM 32 . SING C1B NB no N 32 . 27987 HEM 33 . DOUB C2B C3B no N 33 . 27987 HEM 34 . SING C2B CMB no N 34 . 27987 HEM 35 . SING C3B C4B no N 35 . 27987 HEM 36 . SING C3B CAB no N 36 . 27987 HEM 37 . DOUB C4B NB no N 37 . 27987 HEM 38 . SING CMB HMB no N 38 . 27987 HEM 39 . SING CMB HMBA no N 39 . 27987 HEM 40 . SING CMB HMBB no N 40 . 27987 HEM 41 . DOUB CAB CBB no N 41 . 27987 HEM 42 . SING CAB HAB no N 42 . 27987 HEM 43 . SING CBB HBB no N 43 . 27987 HEM 44 . SING CBB HBBA no N 44 . 27987 HEM 45 . SING C1C C2C yes N 45 . 27987 HEM 46 . SING C1C NC yes N 46 . 27987 HEM 47 . DOUB C2C C3C yes N 47 . 27987 HEM 48 . SING C2C CMC no N 48 . 27987 HEM 49 . SING C3C C4C yes N 49 . 27987 HEM 50 . SING C3C CAC no N 50 . 27987 HEM 51 . SING C4C NC yes N 51 . 27987 HEM 52 . SING CMC HMC no N 52 . 27987 HEM 53 . SING CMC HMCA no N 53 . 27987 HEM 54 . SING CMC HMCB no N 54 . 27987 HEM 55 . DOUB CAC CBC no N 55 . 27987 HEM 56 . SING CAC HAC no N 56 . 27987 HEM 57 . SING CBC HBC no N 57 . 27987 HEM 58 . SING CBC HBCA no N 58 . 27987 HEM 59 . SING C1D C2D no N 59 . 27987 HEM 60 . DOUB C1D ND no N 60 . 27987 HEM 61 . DOUB C2D C3D no N 61 . 27987 HEM 62 . SING C2D CMD no N 62 . 27987 HEM 63 . SING C3D C4D no N 63 . 27987 HEM 64 . SING C3D CAD no N 64 . 27987 HEM 65 . SING C4D ND no N 65 . 27987 HEM 66 . SING CMD HMD no N 66 . 27987 HEM 67 . SING CMD HMDA no N 67 . 27987 HEM 68 . SING CMD HMDB no N 68 . 27987 HEM 69 . SING CAD CBD no N 69 . 27987 HEM 70 . SING CAD HAD no N 70 . 27987 HEM 71 . SING CAD HADA no N 71 . 27987 HEM 72 . SING CBD CGD no N 72 . 27987 HEM 73 . SING CBD HBD no N 73 . 27987 HEM 74 . SING CBD HBDA no N 74 . 27987 HEM 75 . DOUB CGD O1D no N 75 . 27987 HEM 76 . SING CGD O2D no N 76 . 27987 HEM 77 . SING O2A H2A no N 77 . 27987 HEM 78 . SING O2D H2D no N 78 . 27987 HEM 79 . SING FE NA no N 79 . 27987 HEM 80 . SING FE NB no N 80 . 27987 HEM 81 . SING FE NC no N 81 . 27987 HEM 82 . SING FE ND no N 82 . 27987 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27987 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PpcA_Polypeptide '[U-100% 13C; U-100% 15N]' . . 1 $PpcA_Polypeptide . . 1 . . mM . . . . 27987 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 1 . . mM . . . . 27987 1 3 D2O [U-2H] . . . . . . 8 . . % . . . . 27987 1 4 H2O 'natural abundance' . . . . . . 92 . . % . . . . 27987 1 5 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 27987 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27987 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27987 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PpcA_Polypeptide 'natural abundance' . . 1 $PpcA_Polypeptide . . 0.6 . . mM . . . . 27987 2 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 0.6 . . mM . . . . 27987 2 3 D2O [U-2H] . . . . . . 8 . . % . . . . 27987 2 4 H2O 'natural abundance' . . . . . . 92 . . % . . . . 27987 2 5 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 27987 2 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27987 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 27987 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PpcA_Polypeptide 'natural abundance' . . 1 $PpcA_Polypeptide . . 0.4 . . mM . . . . 27987 3 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 0.4 . . mM . . . . 27987 3 3 D2O [U-2H] . . . . . . 100 . . % . . . . 27987 3 4 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 27987 3 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27987 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27987 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27987 1 pH 5.6 . pH 27987 1 pressure 1 . atm 27987 1 temperature 297.5 . K 27987 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27987 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27987 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27987 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27987 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27987 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27987 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27987 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 5 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27987 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27987 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.251449530 . . . . . 27987 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . 27987 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.101329118 . . . . . 27987 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27987 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27987 1 2 '3D HNCA' . . . 27987 1 3 '3D HNCACB' . . . 27987 1 4 '3D HN(CO)CA' . . . 27987 1 5 '3D HN(CO)CACB' . . . 27987 1 6 '2D 1H-13C HSQC' . . . 27987 1 7 '3D HCCH-TOCSY' . . . 27987 1 8 '2D 1H-1H NOESY' . . . 27987 1 9 '2D 1H-1H TOCSY' . . . 27987 1 10 '2D 1H-13C HSQC' . . . 27987 1 11 '2D 1H-1H TOCSY' . . . 27987 1 12 '2D 1H-1H NOESY' . . . 27987 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA HA H 1 5.341 0.001 . 1 . . . . . 1 ALA HA . 27987 1 2 . 1 . 1 1 1 ALA HB1 H 1 2.775 0.002 . 1 . . . . . 1 ALA HB . 27987 1 3 . 1 . 1 1 1 ALA HB2 H 1 2.775 0.002 . 1 . . . . . 1 ALA HB . 27987 1 4 . 1 . 1 1 1 ALA HB3 H 1 2.775 0.002 . 1 . . . . . 1 ALA HB . 27987 1 5 . 1 . 1 1 1 ALA CA C 13 53.351 0.003 . 1 . . . . . 1 ALA CA . 27987 1 6 . 1 . 1 1 1 ALA CB C 13 20.630 0.056 . 1 . . . . . 1 ALA CB . 27987 1 7 . 1 . 1 2 2 ASP HA H 1 7.531 0.000 . 1 . . . . . 2 ASP HA . 27987 1 8 . 1 . 1 2 2 ASP HB2 H 1 4.176 0.001 . 2 . . . . . 2 ASP HB2 . 27987 1 9 . 1 . 1 2 2 ASP HB3 H 1 4.521 0.001 . 2 . . . . . 2 ASP HB3 . 27987 1 10 . 1 . 1 2 2 ASP CA C 13 59.003 0.024 . 1 . . . . . 2 ASP CA . 27987 1 11 . 1 . 1 2 2 ASP CB C 13 42.457 0.041 . 1 . . . . . 2 ASP CB . 27987 1 12 . 1 . 1 3 3 GLU H H 1 9.907 0.002 . 1 . . . . . 3 GLU HN . 27987 1 13 . 1 . 1 3 3 GLU HA H 1 6.912 0.001 . 1 . . . . . 3 GLU HA . 27987 1 14 . 1 . 1 3 3 GLU HB2 H 1 3.046 0.005 . 2 . . . . . 3 GLU HB2 . 27987 1 15 . 1 . 1 3 3 GLU HG2 H 1 3.095 0.001 . 2 . . . . . 3 GLU HG2 . 27987 1 16 . 1 . 1 3 3 GLU HG3 H 1 3.146 0.000 . 2 . . . . . 3 GLU HG3 . 27987 1 17 . 1 . 1 3 3 GLU CA C 13 57.179 0.018 . 1 . . . . . 3 GLU CA . 27987 1 18 . 1 . 1 3 3 GLU CB C 13 33.625 0.038 . 1 . . . . . 3 GLU CB . 27987 1 19 . 1 . 1 3 3 GLU CG C 13 37.601 0.002 . 1 . . . . . 3 GLU CG . 27987 1 20 . 1 . 1 3 3 GLU N N 15 122.524 0.006 . 1 . . . . . 3 GLU N . 27987 1 21 . 1 . 1 4 4 LEU H H 1 10.126 0.001 . 1 . . . . . 4 LEU HN . 27987 1 22 . 1 . 1 4 4 LEU HA H 1 5.606 0.001 . 1 . . . . . 4 LEU HA . 27987 1 23 . 1 . 1 4 4 LEU HB2 H 1 1.625 0.002 . 2 . . . . . 4 LEU HB2 . 27987 1 24 . 1 . 1 4 4 LEU HB3 H 1 2.459 0.001 . 2 . . . . . 4 LEU HB3 . 27987 1 25 . 1 . 1 4 4 LEU HG H 1 4.267 0.001 . 1 . . . . . 4 LEU HG . 27987 1 26 . 1 . 1 4 4 LEU HD11 H 1 1.936 0.001 . 2 . . . . . 4 LEU QD1 . 27987 1 27 . 1 . 1 4 4 LEU HD12 H 1 1.936 0.001 . 2 . . . . . 4 LEU QD1 . 27987 1 28 . 1 . 1 4 4 LEU HD13 H 1 1.936 0.001 . 2 . . . . . 4 LEU QD1 . 27987 1 29 . 1 . 1 4 4 LEU HD21 H 1 2.574 0.002 . 2 . . . . . 4 LEU QD2 . 27987 1 30 . 1 . 1 4 4 LEU HD22 H 1 2.574 0.002 . 2 . . . . . 4 LEU QD2 . 27987 1 31 . 1 . 1 4 4 LEU HD23 H 1 2.574 0.002 . 2 . . . . . 4 LEU QD2 . 27987 1 32 . 1 . 1 4 4 LEU CA C 13 54.351 0.019 . 1 . . . . . 4 LEU CA . 27987 1 33 . 1 . 1 4 4 LEU CB C 13 46.673 0.040 . 1 . . . . . 4 LEU CB . 27987 1 34 . 1 . 1 4 4 LEU CG C 13 29.484 0.005 . 1 . . . . . 4 LEU CG . 27987 1 35 . 1 . 1 4 4 LEU CD1 C 13 24.851 0.026 . 2 . . . . . 4 LEU CD1 . 27987 1 36 . 1 . 1 4 4 LEU CD2 C 13 26.675 0.023 . 2 . . . . . 4 LEU CD2 . 27987 1 37 . 1 . 1 4 4 LEU N N 15 125.501 0.009 . 1 . . . . . 4 LEU N . 27987 1 38 . 1 . 1 5 5 THR H H 1 8.912 0.002 . 1 . . . . . 5 THR HN . 27987 1 39 . 1 . 1 5 5 THR HA H 1 5.230 0.001 . 1 . . . . . 5 THR HA . 27987 1 40 . 1 . 1 5 5 THR HB H 1 4.254 0.003 . 1 . . . . . 5 THR HB . 27987 1 41 . 1 . 1 5 5 THR HG21 H 1 1.559 0.002 . 1 . . . . . 5 THR QG2 . 27987 1 42 . 1 . 1 5 5 THR HG22 H 1 1.559 0.002 . 1 . . . . . 5 THR QG2 . 27987 1 43 . 1 . 1 5 5 THR HG23 H 1 1.559 0.002 . 1 . . . . . 5 THR QG2 . 27987 1 44 . 1 . 1 5 5 THR CA C 13 62.341 0.077 . 1 . . . . . 5 THR CA . 27987 1 45 . 1 . 1 5 5 THR CB C 13 70.682 0.032 . 1 . . . . . 5 THR CB . 27987 1 46 . 1 . 1 5 5 THR CG2 C 13 22.060 0.017 . 1 . . . . . 5 THR CG2 . 27987 1 47 . 1 . 1 5 5 THR N N 15 118.018 0.017 . 1 . . . . . 5 THR N . 27987 1 48 . 1 . 1 6 6 PHE H H 1 9.581 0.002 . 1 . . . . . 6 PHE HN . 27987 1 49 . 1 . 1 6 6 PHE HA H 1 5.134 0.001 . 1 . . . . . 6 PHE HA . 27987 1 50 . 1 . 1 6 6 PHE HB2 H 1 2.736 0.002 . 2 . . . . . 6 PHE HB2 . 27987 1 51 . 1 . 1 6 6 PHE HB3 H 1 3.101 0.001 . 2 . . . . . 6 PHE HB3 . 27987 1 52 . 1 . 1 6 6 PHE HD2 H 1 6.487 0.002 . 3 . . . . . 6 PHE HD2 . 27987 1 53 . 1 . 1 6 6 PHE HE2 H 1 5.821 0.018 . 3 . . . . . 6 PHE HE2 . 27987 1 54 . 1 . 1 6 6 PHE HZ H 1 5.192 0.000 . 1 . . . . . 6 PHE HZ . 27987 1 55 . 1 . 1 6 6 PHE CA C 13 54.976 0.016 . 1 . . . . . 6 PHE CA . 27987 1 56 . 1 . 1 6 6 PHE CB C 13 39.456 0.016 . 1 . . . . . 6 PHE CB . 27987 1 57 . 1 . 1 6 6 PHE CD2 C 13 130.680 0.092 . 3 . . . . . 6 PHE CD2 . 27987 1 58 . 1 . 1 6 6 PHE CE2 C 13 130.581 0.038 . 3 . . . . . 6 PHE CE2 . 27987 1 59 . 1 . 1 6 6 PHE CZ C 13 128.213 0.000 . 1 . . . . . 6 PHE CZ . 27987 1 60 . 1 . 1 6 6 PHE N N 15 128.311 0.011 . 1 . . . . . 6 PHE N . 27987 1 61 . 1 . 1 7 7 LYS H H 1 8.947 0.001 . 1 . . . . . 7 LYS HN . 27987 1 62 . 1 . 1 7 7 LYS HA H 1 5.148 0.000 . 1 . . . . . 7 LYS HA . 27987 1 63 . 1 . 1 7 7 LYS HB2 H 1 1.845 0.001 . 2 . . . . . 7 LYS HB2 . 27987 1 64 . 1 . 1 7 7 LYS HB3 H 1 1.940 0.001 . 2 . . . . . 7 LYS HB3 . 27987 1 65 . 1 . 1 7 7 LYS HG2 H 1 1.725 0.001 . 2 . . . . . 7 LYS HG2 . 27987 1 66 . 1 . 1 7 7 LYS HG3 H 1 1.741 0.001 . 2 . . . . . 7 LYS HG3 . 27987 1 67 . 1 . 1 7 7 LYS HD2 H 1 1.894 0.000 . 2 . . . . . 7 LYS HD2 . 27987 1 68 . 1 . 1 7 7 LYS HE2 H 1 3.164 0.001 . 2 . . . . . 7 LYS HE2 . 27987 1 69 . 1 . 1 7 7 LYS HE3 H 1 3.259 0.000 . 2 . . . . . 7 LYS HE3 . 27987 1 70 . 1 . 1 7 7 LYS CA C 13 56.144 0.030 . 1 . . . . . 7 LYS CA . 27987 1 71 . 1 . 1 7 7 LYS CB C 13 32.132 0.027 . 1 . . . . . 7 LYS CB . 27987 1 72 . 1 . 1 7 7 LYS CG C 13 24.625 0.022 . 1 . . . . . 7 LYS CG . 27987 1 73 . 1 . 1 7 7 LYS CD C 13 28.444 0.026 . 1 . . . . . 7 LYS CD . 27987 1 74 . 1 . 1 7 7 LYS CE C 13 41.921 0.037 . 1 . . . . . 7 LYS CE . 27987 1 75 . 1 . 1 7 7 LYS N N 15 125.827 0.026 . 1 . . . . . 7 LYS N . 27987 1 76 . 1 . 1 8 8 ALA H H 1 9.852 0.001 . 1 . . . . . 8 ALA HN . 27987 1 77 . 1 . 1 8 8 ALA HA H 1 4.868 0.003 . 1 . . . . . 8 ALA HA . 27987 1 78 . 1 . 1 8 8 ALA HB1 H 1 4.399 0.001 . 1 . . . . . 8 ALA HB . 27987 1 79 . 1 . 1 8 8 ALA HB2 H 1 4.399 0.001 . 1 . . . . . 8 ALA HB . 27987 1 80 . 1 . 1 8 8 ALA HB3 H 1 4.399 0.001 . 1 . . . . . 8 ALA HB . 27987 1 81 . 1 . 1 8 8 ALA CA C 13 52.667 0.017 . 1 . . . . . 8 ALA CA . 27987 1 82 . 1 . 1 8 8 ALA CB C 13 24.327 0.032 . 1 . . . . . 8 ALA CB . 27987 1 83 . 1 . 1 8 8 ALA N N 15 124.714 0.020 . 1 . . . . . 8 ALA N . 27987 1 84 . 1 . 1 9 9 LYS H H 1 10.087 0.001 . 1 . . . . . 9 LYS HN . 27987 1 85 . 1 . 1 9 9 LYS HA H 1 4.454 0.003 . 1 . . . . . 9 LYS HA . 27987 1 86 . 1 . 1 9 9 LYS HB2 H 1 1.629 0.000 . 2 . . . . . 9 LYS HB2 . 27987 1 87 . 1 . 1 9 9 LYS HB3 H 1 1.651 0.000 . 2 . . . . . 9 LYS HB3 . 27987 1 88 . 1 . 1 9 9 LYS HG2 H 1 1.084 0.003 . 2 . . . . . 9 LYS HG2 . 27987 1 89 . 1 . 1 9 9 LYS HG3 H 1 1.214 0.001 . 2 . . . . . 9 LYS HG3 . 27987 1 90 . 1 . 1 9 9 LYS HD2 H 1 1.316 0.001 . 2 . . . . . 9 LYS HD2 . 27987 1 91 . 1 . 1 9 9 LYS HE2 H 1 2.476 0.001 . 2 . . . . . 9 LYS HE2 . 27987 1 92 . 1 . 1 9 9 LYS HE3 H 1 2.530 0.001 . 2 . . . . . 9 LYS HE3 . 27987 1 93 . 1 . 1 9 9 LYS CA C 13 59.296 0.016 . 1 . . . . . 9 LYS CA . 27987 1 94 . 1 . 1 9 9 LYS CB C 13 31.939 0.006 . 1 . . . . . 9 LYS CB . 27987 1 95 . 1 . 1 9 9 LYS CG C 13 24.233 0.014 . 1 . . . . . 9 LYS CG . 27987 1 96 . 1 . 1 9 9 LYS CD C 13 28.828 0.027 . 1 . . . . . 9 LYS CD . 27987 1 97 . 1 . 1 9 9 LYS CE C 13 41.493 0.014 . 1 . . . . . 9 LYS CE . 27987 1 98 . 1 . 1 9 9 LYS N N 15 125.283 0.019 . 1 . . . . . 9 LYS N . 27987 1 99 . 1 . 1 10 10 ASN H H 1 10.080 0.001 . 1 . . . . . 10 ASN HN . 27987 1 100 . 1 . 1 10 10 ASN HA H 1 5.349 0.001 . 1 . . . . . 10 ASN HA . 27987 1 101 . 1 . 1 10 10 ASN HB2 H 1 2.036 0.001 . 2 . . . . . 10 ASN HB2 . 27987 1 102 . 1 . 1 10 10 ASN HB3 H 1 3.254 0.000 . 2 . . . . . 10 ASN HB3 . 27987 1 103 . 1 . 1 10 10 ASN CA C 13 54.065 0.015 . 1 . . . . . 10 ASN CA . 27987 1 104 . 1 . 1 10 10 ASN CB C 13 36.212 0.009 . 1 . . . . . 10 ASN CB . 27987 1 105 . 1 . 1 10 10 ASN N N 15 114.834 0.025 . 1 . . . . . 10 ASN N . 27987 1 106 . 1 . 1 11 11 GLY H H 1 9.729 0.002 . 1 . . . . . 11 GLY HN . 27987 1 107 . 1 . 1 11 11 GLY HA2 H 1 5.466 0.001 . 2 . . . . . 11 GLY HA1 . 27987 1 108 . 1 . 1 11 11 GLY HA3 H 1 7.128 0.002 . 2 . . . . . 11 GLY HA2 . 27987 1 109 . 1 . 1 11 11 GLY CA C 13 47.812 0.004 . 1 . . . . . 11 GLY CA . 27987 1 110 . 1 . 1 11 11 GLY N N 15 113.405 0.024 . 1 . . . . . 11 GLY N . 27987 1 111 . 1 . 1 12 12 ASP H H 1 10.326 0.001 . 1 . . . . . 12 ASP HN . 27987 1 112 . 1 . 1 12 12 ASP HA H 1 7.116 0.000 . 1 . . . . . 12 ASP HA . 27987 1 113 . 1 . 1 12 12 ASP HB2 H 1 3.552 0.002 . 2 . . . . . 12 ASP HB2 . 27987 1 114 . 1 . 1 12 12 ASP HB3 H 1 3.894 0.000 . 2 . . . . . 12 ASP HB3 . 27987 1 115 . 1 . 1 12 12 ASP CA C 13 57.979 0.020 . 1 . . . . . 12 ASP CA . 27987 1 116 . 1 . 1 12 12 ASP CB C 13 42.479 0.031 . 1 . . . . . 12 ASP CB . 27987 1 117 . 1 . 1 12 12 ASP N N 15 133.360 0.008 . 1 . . . . . 12 ASP N . 27987 1 118 . 1 . 1 13 13 VAL H H 1 10.712 0.002 . 1 . . . . . 13 VAL HN . 27987 1 119 . 1 . 1 13 13 VAL HA H 1 6.659 0.000 . 1 . . . . . 13 VAL HA . 27987 1 120 . 1 . 1 13 13 VAL HB H 1 3.151 0.000 . 1 . . . . . 13 VAL HB . 27987 1 121 . 1 . 1 13 13 VAL HG11 H 1 0.804 0.000 . 2 . . . . . 13 VAL QG1 . 27987 1 122 . 1 . 1 13 13 VAL HG12 H 1 0.804 0.000 . 2 . . . . . 13 VAL QG1 . 27987 1 123 . 1 . 1 13 13 VAL HG13 H 1 0.804 0.000 . 2 . . . . . 13 VAL QG1 . 27987 1 124 . 1 . 1 13 13 VAL HG21 H 1 5.978 0.002 . 2 . . . . . 13 VAL QG2 . 27987 1 125 . 1 . 1 13 13 VAL HG22 H 1 5.978 0.002 . 2 . . . . . 13 VAL QG2 . 27987 1 126 . 1 . 1 13 13 VAL HG23 H 1 5.978 0.002 . 2 . . . . . 13 VAL QG2 . 27987 1 127 . 1 . 1 13 13 VAL CA C 13 62.192 0.042 . 1 . . . . . 13 VAL CA . 27987 1 128 . 1 . 1 13 13 VAL CB C 13 36.505 0.010 . 1 . . . . . 13 VAL CB . 27987 1 129 . 1 . 1 13 13 VAL CG1 C 13 21.479 0.030 . 2 . . . . . 13 VAL CG1 . 27987 1 130 . 1 . 1 13 13 VAL CG2 C 13 22.345 0.031 . 2 . . . . . 13 VAL CG2 . 27987 1 131 . 1 . 1 13 13 VAL N N 15 121.810 0.048 . 1 . . . . . 13 VAL N . 27987 1 132 . 1 . 1 14 14 LYS H H 1 9.718 0.001 . 1 . . . . . 14 LYS HN . 27987 1 133 . 1 . 1 14 14 LYS HA H 1 5.159 0.001 . 1 . . . . . 14 LYS HA . 27987 1 134 . 1 . 1 14 14 LYS HB2 H 1 2.160 0.000 . 2 . . . . . 14 LYS HB2 . 27987 1 135 . 1 . 1 14 14 LYS HB3 H 1 2.188 0.000 . 2 . . . . . 14 LYS HB3 . 27987 1 136 . 1 . 1 14 14 LYS HG2 H 1 1.907 0.001 . 2 . . . . . 14 LYS HG2 . 27987 1 137 . 1 . 1 14 14 LYS HG3 H 1 2.029 0.000 . 2 . . . . . 14 LYS HG3 . 27987 1 138 . 1 . 1 14 14 LYS HD2 H 1 2.063 0.000 . 2 . . . . . 14 LYS HD2 . 27987 1 139 . 1 . 1 14 14 LYS HD3 H 1 2.121 0.000 . 2 . . . . . 14 LYS HD3 . 27987 1 140 . 1 . 1 14 14 LYS HE2 H 1 3.386 0.000 . 2 . . . . . 14 LYS HE2 . 27987 1 141 . 1 . 1 14 14 LYS CA C 13 56.894 0.019 . 1 . . . . . 14 LYS CA . 27987 1 142 . 1 . 1 14 14 LYS CB C 13 33.051 0.033 . 1 . . . . . 14 LYS CB . 27987 1 143 . 1 . 1 14 14 LYS CG C 13 25.363 0.033 . 1 . . . . . 14 LYS CG . 27987 1 144 . 1 . 1 14 14 LYS CD C 13 29.274 0.031 . 1 . . . . . 14 LYS CD . 27987 1 145 . 1 . 1 14 14 LYS CE C 13 42.349 0.003 . 1 . . . . . 14 LYS CE . 27987 1 146 . 1 . 1 14 14 LYS N N 15 129.577 0.022 . 1 . . . . . 14 LYS N . 27987 1 147 . 1 . 1 15 15 PHE H H 1 9.772 0.001 . 1 . . . . . 15 PHE HN . 27987 1 148 . 1 . 1 15 15 PHE HA H 1 5.819 0.001 . 1 . . . . . 15 PHE HA . 27987 1 149 . 1 . 1 15 15 PHE HB2 H 1 2.962 0.001 . 2 . . . . . 15 PHE HB2 . 27987 1 150 . 1 . 1 15 15 PHE HB3 H 1 3.473 0.001 . 2 . . . . . 15 PHE HB3 . 27987 1 151 . 1 . 1 15 15 PHE CA C 13 52.696 0.035 . 1 . . . . . 15 PHE CA . 27987 1 152 . 1 . 1 15 15 PHE CB C 13 43.156 0.018 . 1 . . . . . 15 PHE CB . 27987 1 153 . 1 . 1 15 15 PHE N N 15 122.407 0.012 . 1 . . . . . 15 PHE N . 27987 1 154 . 1 . 1 16 16 PRO HA H 1 6.899 0.001 . 1 . . . . . 16 PRO HA . 27987 1 155 . 1 . 1 16 16 PRO HB2 H 1 3.319 0.002 . 2 . . . . . 16 PRO HB2 . 27987 1 156 . 1 . 1 16 16 PRO HB3 H 1 4.192 0.002 . 2 . . . . . 16 PRO HB3 . 27987 1 157 . 1 . 1 16 16 PRO HG2 H 1 1.972 0.000 . 2 . . . . . 16 PRO HG2 . 27987 1 158 . 1 . 1 16 16 PRO HG3 H 1 3.572 0.005 . 2 . . . . . 16 PRO HG3 . 27987 1 159 . 1 . 1 16 16 PRO HD2 H 1 4.151 0.001 . 2 . . . . . 16 PRO HD2 . 27987 1 160 . 1 . 1 16 16 PRO HD3 H 1 4.293 0.003 . 2 . . . . . 16 PRO HD3 . 27987 1 161 . 1 . 1 16 16 PRO CA C 13 64.071 0.038 . 1 . . . . . 16 PRO CA . 27987 1 162 . 1 . 1 16 16 PRO CB C 13 31.124 0.037 . 1 . . . . . 16 PRO CB . 27987 1 163 . 1 . 1 16 16 PRO CG C 13 28.261 0.004 . 1 . . . . . 16 PRO CG . 27987 1 164 . 1 . 1 16 16 PRO CD C 13 52.240 0.027 . 1 . . . . . 16 PRO CD . 27987 1 165 . 1 . 1 17 17 HIS H H 1 11.602 0.001 . 1 . . . . . 17 HIS HN . 27987 1 166 . 1 . 1 17 17 HIS HA H 1 8.398 0.002 . 1 . . . . . 17 HIS HA . 27987 1 167 . 1 . 1 17 17 HIS HB2 H 1 12.287 0.004 . 2 . . . . . 17 HIS HB2 . 27987 1 168 . 1 . 1 17 17 HIS HB3 H 1 17.696 0.000 . 2 . . . . . 17 HIS HB3 . 27987 1 169 . 1 . 1 17 17 HIS CA C 13 73.593 0.048 . 1 . . . . . 17 HIS CA . 27987 1 170 . 1 . 1 17 17 HIS CB C 13 27.579 0.021 . 1 . . . . . 17 HIS CB . 27987 1 171 . 1 . 1 17 17 HIS N N 15 138.806 0.025 . 1 . . . . . 17 HIS N . 27987 1 172 . 1 . 1 18 18 LYS H H 1 12.836 0.001 . 1 . . . . . 18 LYS HN . 27987 1 173 . 1 . 1 18 18 LYS HA H 1 7.325 0.000 . 1 . . . . . 18 LYS HA . 27987 1 174 . 1 . 1 18 18 LYS HB2 H 1 4.112 0.001 . 2 . . . . . 18 LYS HB2 . 27987 1 175 . 1 . 1 18 18 LYS HG2 H 1 2.794 0.002 . 2 . . . . . 18 LYS HG2 . 27987 1 176 . 1 . 1 18 18 LYS HG3 H 1 2.972 0.003 . 2 . . . . . 18 LYS HG3 . 27987 1 177 . 1 . 1 18 18 LYS HD2 H 1 2.943 0.002 . 2 . . . . . 18 LYS HD2 . 27987 1 178 . 1 . 1 18 18 LYS HD3 H 1 3.031 0.001 . 2 . . . . . 18 LYS HD3 . 27987 1 179 . 1 . 1 18 18 LYS HE2 H 1 3.895 0.002 . 2 . . . . . 18 LYS HE2 . 27987 1 180 . 1 . 1 18 18 LYS CA C 13 62.943 0.023 . 1 . . . . . 18 LYS CA . 27987 1 181 . 1 . 1 18 18 LYS CB C 13 33.514 0.036 . 1 . . . . . 18 LYS CB . 27987 1 182 . 1 . 1 18 18 LYS CG C 13 26.138 0.035 . 1 . . . . . 18 LYS CG . 27987 1 183 . 1 . 1 18 18 LYS CD C 13 30.005 0.022 . 1 . . . . . 18 LYS CD . 27987 1 184 . 1 . 1 18 18 LYS CE C 13 43.092 0.036 . 1 . . . . . 18 LYS CE . 27987 1 185 . 1 . 1 18 18 LYS N N 15 127.202 0.053 . 1 . . . . . 18 LYS N . 27987 1 186 . 1 . 1 19 19 LYS H H 1 10.947 0.001 . 1 . . . . . 19 LYS HN . 27987 1 187 . 1 . 1 19 19 LYS HA H 1 5.536 0.001 . 1 . . . . . 19 LYS HA . 27987 1 188 . 1 . 1 19 19 LYS HB2 H 1 3.328 0.001 . 2 . . . . . 19 LYS HB2 . 27987 1 189 . 1 . 1 19 19 LYS HB3 H 1 3.786 0.001 . 2 . . . . . 19 LYS HB3 . 27987 1 190 . 1 . 1 19 19 LYS HG2 H 1 2.120 0.001 . 2 . . . . . 19 LYS HG2 . 27987 1 191 . 1 . 1 19 19 LYS HG3 H 1 2.277 0.001 . 2 . . . . . 19 LYS HG3 . 27987 1 192 . 1 . 1 19 19 LYS HD2 H 1 1.694 0.001 . 2 . . . . . 19 LYS HD2 . 27987 1 193 . 1 . 1 19 19 LYS HD3 H 1 1.896 0.000 . 2 . . . . . 19 LYS HD3 . 27987 1 194 . 1 . 1 19 19 LYS HE2 H 1 2.608 0.002 . 2 . . . . . 19 LYS HE2 . 27987 1 195 . 1 . 1 19 19 LYS HE3 H 1 2.760 0.001 . 2 . . . . . 19 LYS HE3 . 27987 1 196 . 1 . 1 19 19 LYS CA C 13 60.909 0.024 . 1 . . . . . 19 LYS CA . 27987 1 197 . 1 . 1 19 19 LYS CB C 13 33.566 0.039 . 1 . . . . . 19 LYS CB . 27987 1 198 . 1 . 1 19 19 LYS CG C 13 25.353 0.013 . 1 . . . . . 19 LYS CG . 27987 1 199 . 1 . 1 19 19 LYS CD C 13 29.031 0.034 . 1 . . . . . 19 LYS CD . 27987 1 200 . 1 . 1 19 19 LYS CE C 13 41.727 0.037 . 1 . . . . . 19 LYS CE . 27987 1 201 . 1 . 1 19 19 LYS N N 15 121.713 0.048 . 1 . . . . . 19 LYS N . 27987 1 202 . 1 . 1 20 20 HIS H H 1 11.836 0.002 . 1 . . . . . 20 HIS HN . 27987 1 203 . 1 . 1 20 20 HIS HA H 1 7.676 0.001 . 1 . . . . . 20 HIS HA . 27987 1 204 . 1 . 1 20 20 HIS HB2 H 1 5.881 0.003 . 2 . . . . . 20 HIS HB2 . 27987 1 205 . 1 . 1 20 20 HIS HB3 H 1 8.159 0.002 . 2 . . . . . 20 HIS HB3 . 27987 1 206 . 1 . 1 20 20 HIS CA C 13 81.378 0.038 . 1 . . . . . 20 HIS CA . 27987 1 207 . 1 . 1 20 20 HIS CB C 13 20.363 0.027 . 1 . . . . . 20 HIS CB . 27987 1 208 . 1 . 1 20 20 HIS N N 15 116.185 0.026 . 1 . . . . . 20 HIS N . 27987 1 209 . 1 . 1 21 21 GLN H H 1 10.287 0.001 . 1 . . . . . 21 GLN HN . 27987 1 210 . 1 . 1 21 21 GLN HA H 1 3.080 0.001 . 1 . . . . . 21 GLN HA . 27987 1 211 . 1 . 1 21 21 GLN HB2 H 1 2.017 0.003 . 2 . . . . . 21 GLN HB2 . 27987 1 212 . 1 . 1 21 21 GLN HB3 H 1 3.641 0.001 . 2 . . . . . 21 GLN HB3 . 27987 1 213 . 1 . 1 21 21 GLN HG2 H 1 0.208 0.002 . 2 . . . . . 21 GLN HG2 . 27987 1 214 . 1 . 1 21 21 GLN CA C 13 59.264 0.028 . 1 . . . . . 21 GLN CA . 27987 1 215 . 1 . 1 21 21 GLN CB C 13 27.027 0.028 . 1 . . . . . 21 GLN CB . 27987 1 216 . 1 . 1 21 21 GLN CG C 13 33.532 0.019 . 1 . . . . . 21 GLN CG . 27987 1 217 . 1 . 1 21 21 GLN N N 15 122.145 0.041 . 1 . . . . . 21 GLN N . 27987 1 218 . 1 . 1 22 22 GLN H H 1 8.530 0.001 . 1 . . . . . 22 GLN HN . 27987 1 219 . 1 . 1 22 22 GLN HA H 1 4.347 0.002 . 1 . . . . . 22 GLN HA . 27987 1 220 . 1 . 1 22 22 GLN HB2 H 1 2.597 0.001 . 2 . . . . . 22 GLN HB2 . 27987 1 221 . 1 . 1 22 22 GLN HB3 H 1 2.936 0.002 . 2 . . . . . 22 GLN HB3 . 27987 1 222 . 1 . 1 22 22 GLN HG2 H 1 2.783 0.000 . 2 . . . . . 22 GLN HG2 . 27987 1 223 . 1 . 1 22 22 GLN HG3 H 1 3.090 0.000 . 2 . . . . . 22 GLN HG3 . 27987 1 224 . 1 . 1 22 22 GLN HE21 H 1 7.214 0.000 . 2 . . . . . 22 GLN HE21 . 27987 1 225 . 1 . 1 22 22 GLN HE22 H 1 7.866 0.000 . 2 . . . . . 22 GLN HE22 . 27987 1 226 . 1 . 1 22 22 GLN CA C 13 58.686 0.019 . 1 . . . . . 22 GLN CA . 27987 1 227 . 1 . 1 22 22 GLN CB C 13 29.263 0.027 . 1 . . . . . 22 GLN CB . 27987 1 228 . 1 . 1 22 22 GLN CG C 13 34.249 0.025 . 1 . . . . . 22 GLN CG . 27987 1 229 . 1 . 1 22 22 GLN N N 15 117.548 0.035 . 1 . . . . . 22 GLN N . 27987 1 230 . 1 . 1 22 22 GLN NE2 N 15 111.871 0.000 . 1 . . . . . 22 GLN NE2 . 27987 1 231 . 1 . 1 23 23 VAL H H 1 8.784 0.001 . 1 . . . . . 23 VAL HN . 27987 1 232 . 1 . 1 23 23 VAL HA H 1 4.090 0.001 . 1 . . . . . 23 VAL HA . 27987 1 233 . 1 . 1 23 23 VAL HB H 1 2.580 0.002 . 1 . . . . . 23 VAL HB . 27987 1 234 . 1 . 1 23 23 VAL HG11 H 1 1.012 0.001 . 2 . . . . . 23 VAL QG1 . 27987 1 235 . 1 . 1 23 23 VAL HG12 H 1 1.012 0.001 . 2 . . . . . 23 VAL QG1 . 27987 1 236 . 1 . 1 23 23 VAL HG13 H 1 1.012 0.001 . 2 . . . . . 23 VAL QG1 . 27987 1 237 . 1 . 1 23 23 VAL HG21 H 1 1.467 0.001 . 2 . . . . . 23 VAL QG2 . 27987 1 238 . 1 . 1 23 23 VAL HG22 H 1 1.467 0.001 . 2 . . . . . 23 VAL QG2 . 27987 1 239 . 1 . 1 23 23 VAL HG23 H 1 1.467 0.001 . 2 . . . . . 23 VAL QG2 . 27987 1 240 . 1 . 1 23 23 VAL CA C 13 64.737 0.028 . 1 . . . . . 23 VAL CA . 27987 1 241 . 1 . 1 23 23 VAL CB C 13 33.132 0.019 . 1 . . . . . 23 VAL CB . 27987 1 242 . 1 . 1 23 23 VAL CG1 C 13 21.358 0.032 . 2 . . . . . 23 VAL CG1 . 27987 1 243 . 1 . 1 23 23 VAL CG2 C 13 22.058 0.028 . 2 . . . . . 23 VAL CG2 . 27987 1 244 . 1 . 1 23 23 VAL N N 15 115.199 0.081 . 1 . . . . . 23 VAL N . 27987 1 245 . 1 . 1 24 24 VAL H H 1 8.464 0.001 . 1 . . . . . 24 VAL HN . 27987 1 246 . 1 . 1 24 24 VAL HA H 1 3.339 0.001 . 1 . . . . . 24 VAL HA . 27987 1 247 . 1 . 1 24 24 VAL HB H 1 1.170 0.004 . 1 . . . . . 24 VAL HB . 27987 1 248 . 1 . 1 24 24 VAL HG11 H 1 -0.309 0.002 . 2 . . . . . 24 VAL QG1 . 27987 1 249 . 1 . 1 24 24 VAL HG12 H 1 -0.309 0.002 . 2 . . . . . 24 VAL QG1 . 27987 1 250 . 1 . 1 24 24 VAL HG13 H 1 -0.309 0.002 . 2 . . . . . 24 VAL QG1 . 27987 1 251 . 1 . 1 24 24 VAL HG21 H 1 -0.432 0.001 . 2 . . . . . 24 VAL QG2 . 27987 1 252 . 1 . 1 24 24 VAL HG22 H 1 -0.432 0.001 . 2 . . . . . 24 VAL QG2 . 27987 1 253 . 1 . 1 24 24 VAL HG23 H 1 -0.432 0.001 . 2 . . . . . 24 VAL QG2 . 27987 1 254 . 1 . 1 24 24 VAL CA C 13 63.724 0.035 . 1 . . . . . 24 VAL CA . 27987 1 255 . 1 . 1 24 24 VAL CB C 13 30.534 0.035 . 1 . . . . . 24 VAL CB . 27987 1 256 . 1 . 1 24 24 VAL CG1 C 13 21.028 0.043 . 2 . . . . . 24 VAL CG1 . 27987 1 257 . 1 . 1 24 24 VAL CG2 C 13 21.950 0.038 . 2 . . . . . 24 VAL CG2 . 27987 1 258 . 1 . 1 24 24 VAL N N 15 119.586 0.028 . 1 . . . . . 24 VAL N . 27987 1 259 . 1 . 1 25 25 GLY H H 1 7.013 0.002 . 1 . . . . . 25 GLY HN . 27987 1 260 . 1 . 1 25 25 GLY HA2 H 1 3.574 0.000 . 2 . . . . . 25 GLY HA1 . 27987 1 261 . 1 . 1 25 25 GLY HA3 H 1 3.736 0.000 . 2 . . . . . 25 GLY HA2 . 27987 1 262 . 1 . 1 25 25 GLY CA C 13 46.575 0.023 . 1 . . . . . 25 GLY CA . 27987 1 263 . 1 . 1 25 25 GLY N N 15 105.824 0.009 . 1 . . . . . 25 GLY N . 27987 1 264 . 1 . 1 26 26 ASN H H 1 6.679 0.001 . 1 . . . . . 26 ASN HN . 27987 1 265 . 1 . 1 26 26 ASN HA H 1 4.553 0.005 . 1 . . . . . 26 ASN HA . 27987 1 266 . 1 . 1 26 26 ASN HB2 H 1 2.453 0.000 . 2 . . . . . 26 ASN HB2 . 27987 1 267 . 1 . 1 26 26 ASN HB3 H 1 2.738 0.002 . 2 . . . . . 26 ASN HB3 . 27987 1 268 . 1 . 1 26 26 ASN HD21 H 1 6.783 0.000 . 2 . . . . . 26 ASN HD21 . 27987 1 269 . 1 . 1 26 26 ASN HD22 H 1 7.500 0.000 . 2 . . . . . 26 ASN HD22 . 27987 1 270 . 1 . 1 26 26 ASN CA C 13 52.304 0.028 . 1 . . . . . 26 ASN CA . 27987 1 271 . 1 . 1 26 26 ASN CB C 13 39.290 0.024 . 1 . . . . . 26 ASN CB . 27987 1 272 . 1 . 1 26 26 ASN N N 15 115.539 0.018 . 1 . . . . . 26 ASN N . 27987 1 273 . 1 . 1 26 26 ASN ND2 N 15 111.977 0.003 . 1 . . . . . 26 ASN ND2 . 27987 1 274 . 1 . 1 27 27 CYS H H 1 8.295 0.001 . 1 . . . . . 27 CYS HN . 27987 1 275 . 1 . 1 27 27 CYS HA H 1 2.974 0.002 . 1 . . . . . 27 CYS HA . 27987 1 276 . 1 . 1 27 27 CYS HB2 H 1 4.115 0.000 . 2 . . . . . 27 CYS HB2 . 27987 1 277 . 1 . 1 27 27 CYS HB3 H 1 5.018 0.002 . 2 . . . . . 27 CYS HB3 . 27987 1 278 . 1 . 1 27 27 CYS CA C 13 56.392 0.026 . 1 . . . . . 27 CYS CA . 27987 1 279 . 1 . 1 27 27 CYS CB C 13 32.126 0.034 . 1 . . . . . 27 CYS CB . 27987 1 280 . 1 . 1 27 27 CYS N N 15 122.194 0.014 . 1 . . . . . 27 CYS N . 27987 1 281 . 1 . 1 28 28 LYS H H 1 8.439 0.001 . 1 . . . . . 28 LYS HN . 27987 1 282 . 1 . 1 28 28 LYS HA H 1 5.693 0.001 . 1 . . . . . 28 LYS HA . 27987 1 283 . 1 . 1 28 28 LYS HB2 H 1 2.318 0.001 . 2 . . . . . 28 LYS HB2 . 27987 1 284 . 1 . 1 28 28 LYS HB3 H 1 2.338 0.000 . 2 . . . . . 28 LYS HB3 . 27987 1 285 . 1 . 1 28 28 LYS HG2 H 1 2.169 0.000 . 2 . . . . . 28 LYS HG2 . 27987 1 286 . 1 . 1 28 28 LYS HD2 H 1 2.180 0.000 . 2 . . . . . 28 LYS HD2 . 27987 1 287 . 1 . 1 28 28 LYS HE2 H 1 3.440 0.000 . 2 . . . . . 28 LYS HE2 . 27987 1 288 . 1 . 1 28 28 LYS CA C 13 58.462 0.030 . 1 . . . . . 28 LYS CA . 27987 1 289 . 1 . 1 28 28 LYS CB C 13 32.814 0.022 . 1 . . . . . 28 LYS CB . 27987 1 290 . 1 . 1 28 28 LYS CG C 13 25.869 0.002 . 1 . . . . . 28 LYS CG . 27987 1 291 . 1 . 1 28 28 LYS CD C 13 29.679 0.003 . 1 . . . . . 28 LYS CD . 27987 1 292 . 1 . 1 28 28 LYS CE C 13 42.579 0.003 . 1 . . . . . 28 LYS CE . 27987 1 293 . 1 . 1 28 28 LYS N N 15 117.706 0.044 . 1 . . . . . 28 LYS N . 27987 1 294 . 1 . 1 29 29 LYS H H 1 7.264 0.002 . 1 . . . . . 29 LYS HN . 27987 1 295 . 1 . 1 29 29 LYS HA H 1 3.780 0.001 . 1 . . . . . 29 LYS HA . 27987 1 296 . 1 . 1 29 29 LYS HB2 H 1 0.472 0.002 . 2 . . . . . 29 LYS HB2 . 27987 1 297 . 1 . 1 29 29 LYS HB3 H 1 0.932 0.002 . 2 . . . . . 29 LYS HB3 . 27987 1 298 . 1 . 1 29 29 LYS HG2 H 1 0.300 0.001 . 2 . . . . . 29 LYS HG2 . 27987 1 299 . 1 . 1 29 29 LYS HG3 H 1 0.467 0.001 . 2 . . . . . 29 LYS HG3 . 27987 1 300 . 1 . 1 29 29 LYS HD2 H 1 1.024 0.003 . 2 . . . . . 29 LYS HD2 . 27987 1 301 . 1 . 1 29 29 LYS HE2 H 1 2.122 0.001 . 2 . . . . . 29 LYS HE2 . 27987 1 302 . 1 . 1 29 29 LYS HE3 H 1 2.244 0.001 . 2 . . . . . 29 LYS HE3 . 27987 1 303 . 1 . 1 29 29 LYS CA C 13 57.331 0.022 . 1 . . . . . 29 LYS CA . 27987 1 304 . 1 . 1 29 29 LYS CB C 13 31.128 0.036 . 1 . . . . . 29 LYS CB . 27987 1 305 . 1 . 1 29 29 LYS CG C 13 24.012 0.028 . 1 . . . . . 29 LYS CG . 27987 1 306 . 1 . 1 29 29 LYS CD C 13 27.450 0.018 . 1 . . . . . 29 LYS CD . 27987 1 307 . 1 . 1 29 29 LYS CE C 13 41.483 0.038 . 1 . . . . . 29 LYS CE . 27987 1 308 . 1 . 1 29 29 LYS N N 15 117.313 0.015 . 1 . . . . . 29 LYS N . 27987 1 309 . 1 . 1 30 30 CYS H H 1 6.862 0.002 . 1 . . . . . 30 CYS HN . 27987 1 310 . 1 . 1 30 30 CYS HA H 1 4.538 0.000 . 1 . . . . . 30 CYS HA . 27987 1 311 . 1 . 1 30 30 CYS HB2 H 1 0.487 0.002 . 2 . . . . . 30 CYS HB2 . 27987 1 312 . 1 . 1 30 30 CYS HB3 H 1 1.228 0.001 . 2 . . . . . 30 CYS HB3 . 27987 1 313 . 1 . 1 30 30 CYS CA C 13 54.812 0.023 . 1 . . . . . 30 CYS CA . 27987 1 314 . 1 . 1 30 30 CYS CB C 13 38.630 0.015 . 1 . . . . . 30 CYS CB . 27987 1 315 . 1 . 1 30 30 CYS N N 15 109.738 0.017 . 1 . . . . . 30 CYS N . 27987 1 316 . 1 . 1 31 31 HIS H H 1 12.014 0.002 . 1 . . . . . 31 HIS HN . 27987 1 317 . 1 . 1 31 31 HIS HA H 1 10.227 0.002 . 1 . . . . . 31 HIS HA . 27987 1 318 . 1 . 1 31 31 HIS HB2 H 1 10.770 0.004 . 2 . . . . . 31 HIS HB2 . 27987 1 319 . 1 . 1 31 31 HIS HB3 H 1 13.004 0.000 . 2 . . . . . 31 HIS HB3 . 27987 1 320 . 1 . 1 31 31 HIS CA C 13 83.157 0.045 . 1 . . . . . 31 HIS CA . 27987 1 321 . 1 . 1 31 31 HIS CB C 13 23.342 0.034 . 1 . . . . . 31 HIS CB . 27987 1 322 . 1 . 1 31 31 HIS N N 15 121.405 0.041 . 1 . . . . . 31 HIS N . 27987 1 323 . 1 . 1 32 32 GLU H H 1 10.777 0.001 . 1 . . . . . 32 GLU HN . 27987 1 324 . 1 . 1 32 32 GLU HA H 1 5.237 0.001 . 1 . . . . . 32 GLU HA . 27987 1 325 . 1 . 1 32 32 GLU HB2 H 1 2.911 0.000 . 2 . . . . . 32 GLU HB2 . 27987 1 326 . 1 . 1 32 32 GLU HB3 H 1 3.011 0.003 . 2 . . . . . 32 GLU HB3 . 27987 1 327 . 1 . 1 32 32 GLU HG2 H 1 2.968 0.000 . 2 . . . . . 32 GLU HG2 . 27987 1 328 . 1 . 1 32 32 GLU HG3 H 1 3.006 0.000 . 2 . . . . . 32 GLU HG3 . 27987 1 329 . 1 . 1 32 32 GLU CA C 13 61.528 0.014 . 1 . . . . . 32 GLU CA . 27987 1 330 . 1 . 1 32 32 GLU CB C 13 31.071 0.010 . 1 . . . . . 32 GLU CB . 27987 1 331 . 1 . 1 32 32 GLU CG C 13 36.882 0.010 . 1 . . . . . 32 GLU CG . 27987 1 332 . 1 . 1 32 32 GLU N N 15 129.801 0.020 . 1 . . . . . 32 GLU N . 27987 1 333 . 1 . 1 33 33 LYS H H 1 10.328 0.002 . 1 . . . . . 33 LYS HN . 27987 1 334 . 1 . 1 33 33 LYS HA H 1 5.364 0.001 . 1 . . . . . 33 LYS HA . 27987 1 335 . 1 . 1 33 33 LYS HB2 H 1 2.721 0.002 . 2 . . . . . 33 LYS HB2 . 27987 1 336 . 1 . 1 33 33 LYS HB3 H 1 2.802 0.001 . 2 . . . . . 33 LYS HB3 . 27987 1 337 . 1 . 1 33 33 LYS HG2 H 1 2.041 0.000 . 2 . . . . . 33 LYS HG2 . 27987 1 338 . 1 . 1 33 33 LYS HD2 H 1 2.186 0.000 . 2 . . . . . 33 LYS HD2 . 27987 1 339 . 1 . 1 33 33 LYS HE2 H 1 3.400 0.000 . 2 . . . . . 33 LYS HE2 . 27987 1 340 . 1 . 1 33 33 LYS CA C 13 56.297 0.042 . 1 . . . . . 33 LYS CA . 27987 1 341 . 1 . 1 33 33 LYS CB C 13 32.718 0.038 . 1 . . . . . 33 LYS CB . 27987 1 342 . 1 . 1 33 33 LYS CG C 13 25.936 0.014 . 1 . . . . . 33 LYS CG . 27987 1 343 . 1 . 1 33 33 LYS CD C 13 29.463 0.016 . 1 . . . . . 33 LYS CD . 27987 1 344 . 1 . 1 33 33 LYS CE C 13 42.649 0.002 . 1 . . . . . 33 LYS CE . 27987 1 345 . 1 . 1 33 33 LYS N N 15 117.355 0.009 . 1 . . . . . 33 LYS N . 27987 1 346 . 1 . 1 34 34 GLY H H 1 8.991 0.002 . 1 . . . . . 34 GLY HN . 27987 1 347 . 1 . 1 34 34 GLY HA2 H 1 5.114 0.000 . 2 . . . . . 34 GLY HA1 . 27987 1 348 . 1 . 1 34 34 GLY HA3 H 1 5.197 0.006 . 2 . . . . . 34 GLY HA2 . 27987 1 349 . 1 . 1 34 34 GLY CA C 13 45.175 0.012 . 1 . . . . . 34 GLY CA . 27987 1 350 . 1 . 1 34 34 GLY N N 15 108.817 0.011 . 1 . . . . . 34 GLY N . 27987 1 351 . 1 . 1 35 35 PRO HA H 1 5.975 0.001 . 1 . . . . . 35 PRO HA . 27987 1 352 . 1 . 1 35 35 PRO HB2 H 1 -0.909 0.002 . 2 . . . . . 35 PRO HB2 . 27987 1 353 . 1 . 1 35 35 PRO HB3 H 1 -0.541 0.002 . 2 . . . . . 35 PRO HB3 . 27987 1 354 . 1 . 1 35 35 PRO HG2 H 1 1.397 0.002 . 2 . . . . . 35 PRO HG2 . 27987 1 355 . 1 . 1 35 35 PRO HG3 H 1 1.512 0.000 . 2 . . . . . 35 PRO HG3 . 27987 1 356 . 1 . 1 35 35 PRO HD2 H 1 3.707 0.001 . 2 . . . . . 35 PRO HD2 . 27987 1 357 . 1 . 1 35 35 PRO HD3 H 1 4.275 0.000 . 2 . . . . . 35 PRO HD3 . 27987 1 358 . 1 . 1 35 35 PRO CA C 13 64.589 0.021 . 1 . . . . . 35 PRO CA . 27987 1 359 . 1 . 1 35 35 PRO CB C 13 30.930 0.035 . 1 . . . . . 35 PRO CB . 27987 1 360 . 1 . 1 35 35 PRO CG C 13 27.058 0.035 . 1 . . . . . 35 PRO CG . 27987 1 361 . 1 . 1 35 35 PRO CD C 13 50.194 0.018 . 1 . . . . . 35 PRO CD . 27987 1 362 . 1 . 1 36 36 GLY HA2 H 1 0.430 0.002 . 2 . . . . . 36 GLY HA1 . 27987 1 363 . 1 . 1 36 36 GLY HA3 H 1 3.616 0.001 . 2 . . . . . 36 GLY HA2 . 27987 1 364 . 1 . 1 36 36 GLY CA C 13 44.032 0.034 . 1 . . . . . 36 GLY CA . 27987 1 365 . 1 . 1 37 37 LYS H H 1 7.369 0.001 . 1 . . . . . 37 LYS HN . 27987 1 366 . 1 . 1 37 37 LYS HA H 1 2.791 0.002 . 1 . . . . . 37 LYS HA . 27987 1 367 . 1 . 1 37 37 LYS HB2 H 1 1.224 0.001 . 2 . . . . . 37 LYS HB2 . 27987 1 368 . 1 . 1 37 37 LYS HB3 H 1 1.249 0.000 . 2 . . . . . 37 LYS HB3 . 27987 1 369 . 1 . 1 37 37 LYS HG2 H 1 0.582 0.003 . 2 . . . . . 37 LYS HG2 . 27987 1 370 . 1 . 1 37 37 LYS HG3 H 1 0.799 0.001 . 2 . . . . . 37 LYS HG3 . 27987 1 371 . 1 . 1 37 37 LYS HD2 H 1 0.977 0.003 . 2 . . . . . 37 LYS HD2 . 27987 1 372 . 1 . 1 37 37 LYS HE2 H 1 2.471 0.001 . 2 . . . . . 37 LYS HE2 . 27987 1 373 . 1 . 1 37 37 LYS HE3 H 1 2.543 0.002 . 2 . . . . . 37 LYS HE3 . 27987 1 374 . 1 . 1 37 37 LYS CA C 13 56.197 0.022 . 1 . . . . . 37 LYS CA . 27987 1 375 . 1 . 1 37 37 LYS CB C 13 31.821 0.036 . 1 . . . . . 37 LYS CB . 27987 1 376 . 1 . 1 37 37 LYS CG C 13 24.125 0.032 . 1 . . . . . 37 LYS CG . 27987 1 377 . 1 . 1 37 37 LYS CD C 13 27.710 0.039 . 1 . . . . . 37 LYS CD . 27987 1 378 . 1 . 1 37 37 LYS CE C 13 41.471 0.014 . 1 . . . . . 37 LYS CE . 27987 1 379 . 1 . 1 37 37 LYS N N 15 118.635 0.010 . 1 . . . . . 37 LYS N . 27987 1 380 . 1 . 1 38 38 ILE H H 1 9.793 0.001 . 1 . . . . . 38 ILE HN . 27987 1 381 . 1 . 1 38 38 ILE HA H 1 5.192 0.003 . 1 . . . . . 38 ILE HA . 27987 1 382 . 1 . 1 38 38 ILE HB H 1 1.159 0.001 . 1 . . . . . 38 ILE HB . 27987 1 383 . 1 . 1 38 38 ILE HG21 H 1 0.637 0.000 . 1 . . . . . 38 ILE QG2 . 27987 1 384 . 1 . 1 38 38 ILE HG22 H 1 0.637 0.000 . 1 . . . . . 38 ILE QG2 . 27987 1 385 . 1 . 1 38 38 ILE HG23 H 1 0.637 0.000 . 1 . . . . . 38 ILE QG2 . 27987 1 386 . 1 . 1 38 38 ILE HD11 H 1 1.281 0.002 . 1 . . . . . 38 ILE QD1 . 27987 1 387 . 1 . 1 38 38 ILE HD12 H 1 1.281 0.002 . 1 . . . . . 38 ILE QD1 . 27987 1 388 . 1 . 1 38 38 ILE HD13 H 1 1.281 0.002 . 1 . . . . . 38 ILE QD1 . 27987 1 389 . 1 . 1 38 38 ILE CA C 13 61.780 0.012 . 1 . . . . . 38 ILE CA . 27987 1 390 . 1 . 1 38 38 ILE CB C 13 40.795 0.036 . 1 . . . . . 38 ILE CB . 27987 1 391 . 1 . 1 38 38 ILE CG1 C 13 30.739 0.009 . 1 . . . . . 38 ILE CG1 . 27987 1 392 . 1 . 1 38 38 ILE CG2 C 13 15.613 0.033 . 1 . . . . . 38 ILE CG2 . 27987 1 393 . 1 . 1 38 38 ILE CD1 C 13 14.204 0.033 . 1 . . . . . 38 ILE CD1 . 27987 1 394 . 1 . 1 38 38 ILE N N 15 128.920 0.041 . 1 . . . . . 38 ILE N . 27987 1 395 . 1 . 1 39 39 GLU H H 1 9.418 0.002 . 1 . . . . . 39 GLU HN . 27987 1 396 . 1 . 1 39 39 GLU HA H 1 4.076 0.001 . 1 . . . . . 39 GLU HA . 27987 1 397 . 1 . 1 39 39 GLU HB2 H 1 2.189 0.000 . 2 . . . . . 39 GLU HB2 . 27987 1 398 . 1 . 1 39 39 GLU HB3 H 1 2.221 0.001 . 2 . . . . . 39 GLU HB3 . 27987 1 399 . 1 . 1 39 39 GLU HG2 H 1 2.383 0.001 . 2 . . . . . 39 GLU HG2 . 27987 1 400 . 1 . 1 39 39 GLU HG3 H 1 2.433 0.000 . 2 . . . . . 39 GLU HG3 . 27987 1 401 . 1 . 1 39 39 GLU CA C 13 58.242 0.024 . 1 . . . . . 39 GLU CA . 27987 1 402 . 1 . 1 39 39 GLU CB C 13 29.212 0.019 . 1 . . . . . 39 GLU CB . 27987 1 403 . 1 . 1 39 39 GLU CG C 13 36.081 0.004 . 1 . . . . . 39 GLU CG . 27987 1 404 . 1 . 1 39 39 GLU N N 15 132.065 0.019 . 1 . . . . . 39 GLU N . 27987 1 405 . 1 . 1 40 40 GLY H H 1 9.000 0.001 . 1 . . . . . 40 GLY HN . 27987 1 406 . 1 . 1 40 40 GLY HA2 H 1 3.674 0.002 . 2 . . . . . 40 GLY HA1 . 27987 1 407 . 1 . 1 40 40 GLY HA3 H 1 4.071 0.004 . 2 . . . . . 40 GLY HA2 . 27987 1 408 . 1 . 1 40 40 GLY CA C 13 45.057 0.014 . 1 . . . . . 40 GLY CA . 27987 1 409 . 1 . 1 40 40 GLY N N 15 113.046 0.016 . 1 . . . . . 40 GLY N . 27987 1 410 . 1 . 1 41 41 PHE H H 1 7.424 0.002 . 1 . . . . . 41 PHE HN . 27987 1 411 . 1 . 1 41 41 PHE HA H 1 2.731 0.000 . 1 . . . . . 41 PHE HA . 27987 1 412 . 1 . 1 41 41 PHE HB2 H 1 2.026 0.001 . 2 . . . . . 41 PHE HB2 . 27987 1 413 . 1 . 1 41 41 PHE HB3 H 1 2.169 0.000 . 2 . . . . . 41 PHE HB3 . 27987 1 414 . 1 . 1 41 41 PHE HD2 H 1 5.347 0.000 . 3 . . . . . 41 PHE HD2 . 27987 1 415 . 1 . 1 41 41 PHE CA C 13 60.582 0.035 . 1 . . . . . 41 PHE CA . 27987 1 416 . 1 . 1 41 41 PHE CB C 13 38.434 0.027 . 1 . . . . . 41 PHE CB . 27987 1 417 . 1 . 1 41 41 PHE CD2 C 13 129.556 0.000 . 3 . . . . . 41 PHE CD2 . 27987 1 418 . 1 . 1 41 41 PHE N N 15 120.085 0.009 . 1 . . . . . 41 PHE N . 27987 1 419 . 1 . 1 42 42 GLY HA2 H 1 2.079 0.000 . 2 . . . . . 42 GLY HA1 . 27987 1 420 . 1 . 1 42 42 GLY HA3 H 1 2.112 0.000 . 2 . . . . . 42 GLY HA2 . 27987 1 421 . 1 . 1 42 42 GLY CA C 13 43.109 0.010 . 1 . . . . . 42 GLY CA . 27987 1 422 . 1 . 1 43 43 LYS H H 1 7.245 0.002 . 1 . . . . . 43 LYS HN . 27987 1 423 . 1 . 1 43 43 LYS HA H 1 -0.089 0.003 . 1 . . . . . 43 LYS HA . 27987 1 424 . 1 . 1 43 43 LYS HB2 H 1 -0.748 0.004 . 2 . . . . . 43 LYS HB2 . 27987 1 425 . 1 . 1 43 43 LYS HB3 H 1 0.929 0.004 . 2 . . . . . 43 LYS HB3 . 27987 1 426 . 1 . 1 43 43 LYS HG2 H 1 4.104 0.004 . 2 . . . . . 43 LYS HG2 . 27987 1 427 . 1 . 1 43 43 LYS HD2 H 1 1.401 0.001 . 2 . . . . . 43 LYS HD2 . 27987 1 428 . 1 . 1 43 43 LYS HE2 H 1 2.950 0.002 . 2 . . . . . 43 LYS HE2 . 27987 1 429 . 1 . 1 43 43 LYS HE3 H 1 3.896 0.002 . 2 . . . . . 43 LYS HE3 . 27987 1 430 . 1 . 1 43 43 LYS CA C 13 58.705 0.031 . 1 . . . . . 43 LYS CA . 27987 1 431 . 1 . 1 43 43 LYS CB C 13 31.733 0.027 . 1 . . . . . 43 LYS CB . 27987 1 432 . 1 . 1 43 43 LYS CG C 13 25.471 0.036 . 1 . . . . . 43 LYS CG . 27987 1 433 . 1 . 1 43 43 LYS CD C 13 30.761 0.012 . 1 . . . . . 43 LYS CD . 27987 1 434 . 1 . 1 43 43 LYS CE C 13 43.526 0.039 . 1 . . . . . 43 LYS CE . 27987 1 435 . 1 . 1 43 43 LYS N N 15 120.771 0.009 . 1 . . . . . 43 LYS N . 27987 1 436 . 1 . 1 44 44 ASP H H 1 8.653 0.002 . 1 . . . . . 44 ASP HN . 27987 1 437 . 1 . 1 44 44 ASP HA H 1 6.880 0.000 . 1 . . . . . 44 ASP HA . 27987 1 438 . 1 . 1 44 44 ASP HB2 H 1 3.220 0.000 . 2 . . . . . 44 ASP HB2 . 27987 1 439 . 1 . 1 44 44 ASP HB3 H 1 3.578 0.000 . 2 . . . . . 44 ASP HB3 . 27987 1 440 . 1 . 1 44 44 ASP CA C 13 59.473 0.019 . 1 . . . . . 44 ASP CA . 27987 1 441 . 1 . 1 44 44 ASP CB C 13 40.793 0.025 . 1 . . . . . 44 ASP CB . 27987 1 442 . 1 . 1 44 44 ASP N N 15 118.754 0.083 . 1 . . . . . 44 ASP N . 27987 1 443 . 1 . 1 45 45 TRP H H 1 8.890 0.001 . 1 . . . . . 45 TRP HN . 27987 1 444 . 1 . 1 45 45 TRP HA H 1 4.096 0.001 . 1 . . . . . 45 TRP HA . 27987 1 445 . 1 . 1 45 45 TRP HB2 H 1 2.247 0.000 . 2 . . . . . 45 TRP HB2 . 27987 1 446 . 1 . 1 45 45 TRP HB3 H 1 3.167 0.002 . 2 . . . . . 45 TRP HB3 . 27987 1 447 . 1 . 1 45 45 TRP HD1 H 1 7.221 0.005 . 1 . . . . . 45 TRP HD1 . 27987 1 448 . 1 . 1 45 45 TRP HE1 H 1 10.436 0.000 . 1 . . . . . 45 TRP HE1 . 27987 1 449 . 1 . 1 45 45 TRP HE3 H 1 5.527 0.002 . 1 . . . . . 45 TRP HE3 . 27987 1 450 . 1 . 1 45 45 TRP HZ2 H 1 7.430 0.003 . 1 . . . . . 45 TRP HZ2 . 27987 1 451 . 1 . 1 45 45 TRP HZ3 H 1 3.925 0.002 . 1 . . . . . 45 TRP HZ3 . 27987 1 452 . 1 . 1 45 45 TRP HH2 H 1 4.481 0.000 . 1 . . . . . 45 TRP HH2 . 27987 1 453 . 1 . 1 45 45 TRP CA C 13 62.006 0.036 . 1 . . . . . 45 TRP CA . 27987 1 454 . 1 . 1 45 45 TRP CB C 13 31.461 0.016 . 1 . . . . . 45 TRP CB . 27987 1 455 . 1 . 1 45 45 TRP CD1 C 13 128.214 0.056 . 1 . . . . . 45 TRP CD1 . 27987 1 456 . 1 . 1 45 45 TRP CE3 C 13 119.822 0.091 . 1 . . . . . 45 TRP CE3 . 27987 1 457 . 1 . 1 45 45 TRP CZ2 C 13 115.244 0.009 . 1 . . . . . 45 TRP CZ2 . 27987 1 458 . 1 . 1 45 45 TRP CZ3 C 13 117.598 0.005 . 1 . . . . . 45 TRP CZ3 . 27987 1 459 . 1 . 1 45 45 TRP CH2 C 13 121.673 0.019 . 1 . . . . . 45 TRP CH2 . 27987 1 460 . 1 . 1 45 45 TRP N N 15 122.331 0.015 . 1 . . . . . 45 TRP N . 27987 1 461 . 1 . 1 45 45 TRP NE1 N 15 131.520 0.000 . 1 . . . . . 45 TRP NE1 . 27987 1 462 . 1 . 1 46 46 ALA H H 1 8.133 0.001 . 1 . . . . . 46 ALA HN . 27987 1 463 . 1 . 1 46 46 ALA HA H 1 2.501 0.001 . 1 . . . . . 46 ALA HA . 27987 1 464 . 1 . 1 46 46 ALA HB1 H 1 -2.686 0.013 . 1 . . . . . 46 ALA HB . 27987 1 465 . 1 . 1 46 46 ALA HB2 H 1 -2.686 0.013 . 1 . . . . . 46 ALA HB . 27987 1 466 . 1 . 1 46 46 ALA HB3 H 1 -2.686 0.013 . 1 . . . . . 46 ALA HB . 27987 1 467 . 1 . 1 46 46 ALA CA C 13 55.159 0.035 . 1 . . . . . 46 ALA CA . 27987 1 468 . 1 . 1 46 46 ALA CB C 13 15.833 0.055 . 1 . . . . . 46 ALA CB . 27987 1 469 . 1 . 1 46 46 ALA N N 15 119.277 0.022 . 1 . . . . . 46 ALA N . 27987 1 470 . 1 . 1 47 47 HIS H H 1 12.624 0.003 . 1 . . . . . 47 HIS HN . 27987 1 471 . 1 . 1 47 47 HIS HA H 1 8.178 0.003 . 1 . . . . . 47 HIS HA . 27987 1 472 . 1 . 1 47 47 HIS HB2 H 1 15.459 0.000 . 2 . . . . . 47 HIS HB2 . 27987 1 473 . 1 . 1 47 47 HIS HB3 H 1 18.034 0.000 . 2 . . . . . 47 HIS HB3 . 27987 1 474 . 1 . 1 47 47 HIS CA C 13 63.436 0.039 . 1 . . . . . 47 HIS CA . 27987 1 475 . 1 . 1 47 47 HIS CB C 13 24.825 0.023 . 1 . . . . . 47 HIS CB . 27987 1 476 . 1 . 1 47 47 HIS N N 15 122.073 0.029 . 1 . . . . . 47 HIS N . 27987 1 477 . 1 . 1 48 48 LYS H H 1 9.445 0.002 . 1 . . . . . 48 LYS HN . 27987 1 478 . 1 . 1 48 48 LYS HA H 1 5.170 0.001 . 1 . . . . . 48 LYS HA . 27987 1 479 . 1 . 1 48 48 LYS HB2 H 1 2.172 0.003 . 2 . . . . . 48 LYS HB2 . 27987 1 480 . 1 . 1 48 48 LYS HB3 H 1 2.648 0.001 . 2 . . . . . 48 LYS HB3 . 27987 1 481 . 1 . 1 48 48 LYS HG2 H 1 1.590 0.003 . 2 . . . . . 48 LYS HG2 . 27987 1 482 . 1 . 1 48 48 LYS HG3 H 1 1.990 0.002 . 2 . . . . . 48 LYS HG3 . 27987 1 483 . 1 . 1 48 48 LYS HD2 H 1 1.942 0.000 . 2 . . . . . 48 LYS HD2 . 27987 1 484 . 1 . 1 48 48 LYS HD3 H 1 2.056 0.002 . 2 . . . . . 48 LYS HD3 . 27987 1 485 . 1 . 1 48 48 LYS HE2 H 1 3.234 0.001 . 2 . . . . . 48 LYS HE2 . 27987 1 486 . 1 . 1 48 48 LYS CA C 13 60.007 0.028 . 1 . . . . . 48 LYS CA . 27987 1 487 . 1 . 1 48 48 LYS CB C 13 33.631 0.029 . 1 . . . . . 48 LYS CB . 27987 1 488 . 1 . 1 48 48 LYS CG C 13 25.212 0.032 . 1 . . . . . 48 LYS CG . 27987 1 489 . 1 . 1 48 48 LYS CD C 13 29.585 0.018 . 1 . . . . . 48 LYS CD . 27987 1 490 . 1 . 1 48 48 LYS CE C 13 42.405 0.007 . 1 . . . . . 48 LYS CE . 27987 1 491 . 1 . 1 48 48 LYS N N 15 120.473 0.022 . 1 . . . . . 48 LYS N . 27987 1 492 . 1 . 1 49 49 THR H H 1 8.057 0.001 . 1 . . . . . 49 THR HN . 27987 1 493 . 1 . 1 49 49 THR HA H 1 2.744 0.001 . 1 . . . . . 49 THR HA . 27987 1 494 . 1 . 1 49 49 THR HB H 1 1.076 0.003 . 1 . . . . . 49 THR HB . 27987 1 495 . 1 . 1 49 49 THR HG21 H 1 -1.494 0.003 . 1 . . . . . 49 THR HG . 27987 1 496 . 1 . 1 49 49 THR HG22 H 1 -1.494 0.003 . 1 . . . . . 49 THR HG . 27987 1 497 . 1 . 1 49 49 THR HG23 H 1 -1.494 0.003 . 1 . . . . . 49 THR HG . 27987 1 498 . 1 . 1 49 49 THR CA C 13 65.020 0.053 . 1 . . . . . 49 THR CA . 27987 1 499 . 1 . 1 49 49 THR CB C 13 67.121 0.013 . 1 . . . . . 49 THR CB . 27987 1 500 . 1 . 1 49 49 THR CG2 C 13 19.495 0.023 . 1 . . . . . 49 THR CG . 27987 1 501 . 1 . 1 49 49 THR N N 15 114.291 0.013 . 1 . . . . . 49 THR N . 27987 1 502 . 1 . 1 50 50 CYS H H 1 6.172 0.003 . 1 . . . . . 50 CYS HN . 27987 1 503 . 1 . 1 50 50 CYS HA H 1 -2.989 0.002 . 1 . . . . . 50 CYS HA . 27987 1 504 . 1 . 1 50 50 CYS HB2 H 1 -0.802 0.005 . 2 . . . . . 50 CYS HB2 . 27987 1 505 . 1 . 1 50 50 CYS HB3 H 1 0.439 0.001 . 2 . . . . . 50 CYS HB3 . 27987 1 506 . 1 . 1 50 50 CYS CA C 13 54.981 0.024 . 1 . . . . . 50 CYS CA . 27987 1 507 . 1 . 1 50 50 CYS CB C 13 34.020 0.043 . 1 . . . . . 50 CYS CB . 27987 1 508 . 1 . 1 50 50 CYS N N 15 117.733 0.043 . 1 . . . . . 50 CYS N . 27987 1 509 . 1 . 1 51 51 LYS H H 1 6.181 0.003 . 1 . . . . . 51 LYS HN . 27987 1 510 . 1 . 1 51 51 LYS HA H 1 5.727 0.001 . 1 . . . . . 51 LYS HA . 27987 1 511 . 1 . 1 51 51 LYS HB2 H 1 1.821 0.004 . 2 . . . . . 51 LYS HB2 . 27987 1 512 . 1 . 1 51 51 LYS HB3 H 1 3.434 0.001 . 2 . . . . . 51 LYS HB3 . 27987 1 513 . 1 . 1 51 51 LYS HD2 H 1 2.172 0.001 . 2 . . . . . 51 LYS HD2 . 27987 1 514 . 1 . 1 51 51 LYS HD3 H 1 2.907 0.003 . 2 . . . . . 51 LYS HD3 . 27987 1 515 . 1 . 1 51 51 LYS HE2 H 1 3.958 0.000 . 2 . . . . . 51 LYS HE2 . 27987 1 516 . 1 . 1 51 51 LYS CA C 13 60.803 0.025 . 1 . . . . . 51 LYS CA . 27987 1 517 . 1 . 1 51 51 LYS CB C 13 33.307 0.037 . 1 . . . . . 51 LYS CB . 27987 1 518 . 1 . 1 51 51 LYS CG C 13 26.388 0.017 . 1 . . . . . 51 LYS CG . 27987 1 519 . 1 . 1 51 51 LYS CD C 13 30.647 0.032 . 1 . . . . . 51 LYS CD . 27987 1 520 . 1 . 1 51 51 LYS CE C 13 42.290 0.022 . 1 . . . . . 51 LYS CE . 27987 1 521 . 1 . 1 51 51 LYS N N 15 114.373 0.039 . 1 . . . . . 51 LYS N . 27987 1 522 . 1 . 1 52 52 GLY H H 1 6.946 0.002 . 1 . . . . . 52 GLY HN . 27987 1 523 . 1 . 1 52 52 GLY HA2 H 1 4.178 0.001 . 2 . . . . . 52 GLY HA1 . 27987 1 524 . 1 . 1 52 52 GLY HA3 H 1 4.408 0.002 . 2 . . . . . 52 GLY HA2 . 27987 1 525 . 1 . 1 52 52 GLY CA C 13 47.799 0.013 . 1 . . . . . 52 GLY CA . 27987 1 526 . 1 . 1 52 52 GLY N N 15 103.810 0.016 . 1 . . . . . 52 GLY N . 27987 1 527 . 1 . 1 53 53 CYS H H 1 6.779 0.002 . 1 . . . . . 53 CYS HN . 27987 1 528 . 1 . 1 53 53 CYS HA H 1 4.267 0.000 . 1 . . . . . 53 CYS HA . 27987 1 529 . 1 . 1 53 53 CYS HB2 H 1 -0.197 0.007 . 2 . . . . . 53 CYS HB2 . 27987 1 530 . 1 . 1 53 53 CYS HB3 H 1 1.077 0.001 . 2 . . . . . 53 CYS HB3 . 27987 1 531 . 1 . 1 53 53 CYS CA C 13 57.778 0.026 . 1 . . . . . 53 CYS CA . 27987 1 532 . 1 . 1 53 53 CYS CB C 13 28.177 0.029 . 1 . . . . . 53 CYS CB . 27987 1 533 . 1 . 1 53 53 CYS N N 15 119.732 0.014 . 1 . . . . . 53 CYS N . 27987 1 534 . 1 . 1 54 54 HIS H H 1 10.378 0.001 . 1 . . . . . 54 HIS HN . 27987 1 535 . 1 . 1 54 54 HIS HA H 1 9.041 0.002 . 1 . . . . . 54 HIS HA . 27987 1 536 . 1 . 1 54 54 HIS HB2 H 1 18.202 0.000 . 2 . . . . . 54 HIS HB2 . 27987 1 537 . 1 . 1 54 54 HIS HB3 H 1 21.624 0.000 . 2 . . . . . 54 HIS HB3 . 27987 1 538 . 1 . 1 54 54 HIS CA C 13 60.565 0.035 . 1 . . . . . 54 HIS CA . 27987 1 539 . 1 . 1 54 54 HIS CB C 13 13.496 0.035 . 1 . . . . . 54 HIS CB . 27987 1 540 . 1 . 1 54 54 HIS N N 15 118.745 0.046 . 1 . . . . . 54 HIS N . 27987 1 541 . 1 . 1 55 55 GLU H H 1 10.013 0.001 . 1 . . . . . 55 GLU HN . 27987 1 542 . 1 . 1 55 55 GLU HA H 1 4.888 0.002 . 1 . . . . . 55 GLU HA . 27987 1 543 . 1 . 1 55 55 GLU HB2 H 1 2.639 0.002 . 2 . . . . . 55 GLU HB2 . 27987 1 544 . 1 . 1 55 55 GLU HB3 H 1 2.972 0.001 . 2 . . . . . 55 GLU HB3 . 27987 1 545 . 1 . 1 55 55 GLU HG2 H 1 2.952 0.002 . 2 . . . . . 55 GLU HG2 . 27987 1 546 . 1 . 1 55 55 GLU HG3 H 1 3.304 0.002 . 2 . . . . . 55 GLU HG3 . 27987 1 547 . 1 . 1 55 55 GLU CA C 13 60.360 0.029 . 1 . . . . . 55 GLU CA . 27987 1 548 . 1 . 1 55 55 GLU CB C 13 30.426 0.038 . 1 . . . . . 55 GLU CB . 27987 1 549 . 1 . 1 55 55 GLU CG C 13 37.653 0.035 . 1 . . . . . 55 GLU CG . 27987 1 550 . 1 . 1 55 55 GLU N N 15 119.904 0.012 . 1 . . . . . 55 GLU N . 27987 1 551 . 1 . 1 56 56 GLU H H 1 8.582 0.001 . 1 . . . . . 56 GLU HN . 27987 1 552 . 1 . 1 56 56 GLU HA H 1 4.303 0.002 . 1 . . . . . 56 GLU HA . 27987 1 553 . 1 . 1 56 56 GLU HB2 H 1 2.202 0.000 . 2 . . . . . 56 GLU HB2 . 27987 1 554 . 1 . 1 56 56 GLU HB3 H 1 2.306 0.000 . 2 . . . . . 56 GLU HB3 . 27987 1 555 . 1 . 1 56 56 GLU HG2 H 1 2.321 0.001 . 2 . . . . . 56 GLU HG2 . 27987 1 556 . 1 . 1 56 56 GLU HG3 H 1 2.462 0.001 . 2 . . . . . 56 GLU HG3 . 27987 1 557 . 1 . 1 56 56 GLU CA C 13 59.679 0.012 . 1 . . . . . 56 GLU CA . 27987 1 558 . 1 . 1 56 56 GLU CB C 13 30.214 0.016 . 1 . . . . . 56 GLU CB . 27987 1 559 . 1 . 1 56 56 GLU CG C 13 35.966 0.029 . 1 . . . . . 56 GLU CG . 27987 1 560 . 1 . 1 56 56 GLU N N 15 121.305 0.004 . 1 . . . . . 56 GLU N . 27987 1 561 . 1 . 1 57 57 MET H H 1 9.311 0.002 . 1 . . . . . 57 MET HN . 27987 1 562 . 1 . 1 57 57 MET HA H 1 4.377 0.003 . 1 . . . . . 57 MET HA . 27987 1 563 . 1 . 1 57 57 MET HB2 H 1 2.253 0.003 . 2 . . . . . 57 MET HB2 . 27987 1 564 . 1 . 1 57 57 MET HB3 H 1 2.847 0.000 . 2 . . . . . 57 MET HB3 . 27987 1 565 . 1 . 1 57 57 MET HG2 H 1 2.530 0.002 . 2 . . . . . 57 MET HG2 . 27987 1 566 . 1 . 1 57 57 MET HE1 H 1 1.867 0.000 . 1 . . . . . 57 MET HE . 27987 1 567 . 1 . 1 57 57 MET HE2 H 1 1.867 0.000 . 1 . . . . . 57 MET HE . 27987 1 568 . 1 . 1 57 57 MET HE3 H 1 1.867 0.000 . 1 . . . . . 57 MET HE . 27987 1 569 . 1 . 1 57 57 MET CA C 13 57.043 0.018 . 1 . . . . . 57 MET CA . 27987 1 570 . 1 . 1 57 57 MET CB C 13 32.826 0.018 . 1 . . . . . 57 MET CB . 27987 1 571 . 1 . 1 57 57 MET CG C 13 33.902 0.025 . 1 . . . . . 57 MET CG . 27987 1 572 . 1 . 1 57 57 MET CE C 13 16.820 0.000 . 1 . . . . . 57 MET CE . 27987 1 573 . 1 . 1 57 57 MET N N 15 114.648 0.012 . 1 . . . . . 57 MET N . 27987 1 574 . 1 . 1 58 58 LYS H H 1 8.301 0.002 . 1 . . . . . 58 LYS HN . 27987 1 575 . 1 . 1 58 58 LYS HA H 1 4.330 0.003 . 1 . . . . . 58 LYS HA . 27987 1 576 . 1 . 1 58 58 LYS HB2 H 1 2.083 0.002 . 2 . . . . . 58 LYS HB2 . 27987 1 577 . 1 . 1 58 58 LYS HB3 H 1 2.222 0.002 . 2 . . . . . 58 LYS HB3 . 27987 1 578 . 1 . 1 58 58 LYS HG2 H 1 1.585 0.001 . 2 . . . . . 58 LYS HG2 . 27987 1 579 . 1 . 1 58 58 LYS HD2 H 1 1.801 0.001 . 2 . . . . . 58 LYS HD2 . 27987 1 580 . 1 . 1 58 58 LYS HD3 H 1 1.928 0.002 . 2 . . . . . 58 LYS HD3 . 27987 1 581 . 1 . 1 58 58 LYS HE2 H 1 3.182 0.000 . 2 . . . . . 58 LYS HE2 . 27987 1 582 . 1 . 1 58 58 LYS CA C 13 57.369 0.006 . 1 . . . . . 58 LYS CA . 27987 1 583 . 1 . 1 58 58 LYS CB C 13 29.173 0.029 . 1 . . . . . 58 LYS CB . 27987 1 584 . 1 . 1 58 58 LYS CG C 13 25.184 0.017 . 1 . . . . . 58 LYS CG . 27987 1 585 . 1 . 1 58 58 LYS CD C 13 29.244 0.022 . 1 . . . . . 58 LYS CD . 27987 1 586 . 1 . 1 58 58 LYS CE C 13 42.644 0.008 . 1 . . . . . 58 LYS CE . 27987 1 587 . 1 . 1 58 58 LYS N N 15 115.623 0.025 . 1 . . . . . 58 LYS N . 27987 1 588 . 1 . 1 59 59 LYS H H 1 8.614 0.002 . 1 . . . . . 59 LYS HN . 27987 1 589 . 1 . 1 59 59 LYS HA H 1 4.179 0.001 . 1 . . . . . 59 LYS HA . 27987 1 590 . 1 . 1 59 59 LYS HB2 H 1 0.929 0.001 . 2 . . . . . 59 LYS HB2 . 27987 1 591 . 1 . 1 59 59 LYS HB3 H 1 1.209 0.001 . 2 . . . . . 59 LYS HB3 . 27987 1 592 . 1 . 1 59 59 LYS HG2 H 1 1.018 0.000 . 2 . . . . . 59 LYS HG2 . 27987 1 593 . 1 . 1 59 59 LYS HG3 H 1 1.111 0.001 . 2 . . . . . 59 LYS HG3 . 27987 1 594 . 1 . 1 59 59 LYS HD2 H 1 1.198 0.001 . 2 . . . . . 59 LYS HD2 . 27987 1 595 . 1 . 1 59 59 LYS HE2 H 1 2.603 0.003 . 2 . . . . . 59 LYS HE2 . 27987 1 596 . 1 . 1 59 59 LYS CA C 13 55.744 0.024 . 1 . . . . . 59 LYS CA . 27987 1 597 . 1 . 1 59 59 LYS CB C 13 38.043 0.035 . 1 . . . . . 59 LYS CB . 27987 1 598 . 1 . 1 59 59 LYS CG C 13 24.895 0.020 . 1 . . . . . 59 LYS CG . 27987 1 599 . 1 . 1 59 59 LYS CD C 13 29.284 0.029 . 1 . . . . . 59 LYS CD . 27987 1 600 . 1 . 1 59 59 LYS CE C 13 42.002 0.006 . 1 . . . . . 59 LYS CE . 27987 1 601 . 1 . 1 59 59 LYS N N 15 118.605 0.033 . 1 . . . . . 59 LYS N . 27987 1 602 . 1 . 1 60 60 GLY H H 1 6.704 0.002 . 1 . . . . . 60 GLY HN . 27987 1 603 . 1 . 1 60 60 GLY HA2 H 1 -1.297 0.004 . 2 . . . . . 60 GLY HA1 . 27987 1 604 . 1 . 1 60 60 GLY CA C 13 40.384 0.023 . 1 . . . . . 60 GLY CA . 27987 1 605 . 1 . 1 60 60 GLY N N 15 103.471 0.019 . 1 . . . . . 60 GLY N . 27987 1 606 . 1 . 1 61 61 PRO HA H 1 4.914 0.001 . 1 . . . . . 61 PRO HA . 27987 1 607 . 1 . 1 61 61 PRO HB2 H 1 1.469 0.001 . 2 . . . . . 61 PRO HB2 . 27987 1 608 . 1 . 1 61 61 PRO HB3 H 1 1.672 0.002 . 2 . . . . . 61 PRO HB3 . 27987 1 609 . 1 . 1 61 61 PRO HG2 H 1 -0.263 0.003 . 2 . . . . . 61 PRO HG2 . 27987 1 610 . 1 . 1 61 61 PRO HG3 H 1 1.698 0.001 . 2 . . . . . 61 PRO HG3 . 27987 1 611 . 1 . 1 61 61 PRO HD2 H 1 1.848 0.001 . 2 . . . . . 61 PRO HD2 . 27987 1 612 . 1 . 1 61 61 PRO CA C 13 63.078 0.030 . 1 . . . . . 61 PRO CA . 27987 1 613 . 1 . 1 61 61 PRO CB C 13 33.586 0.028 . 1 . . . . . 61 PRO CB . 27987 1 614 . 1 . 1 61 61 PRO CG C 13 28.740 0.036 . 1 . . . . . 61 PRO CG . 27987 1 615 . 1 . 1 61 61 PRO CD C 13 50.124 0.030 . 1 . . . . . 61 PRO CD . 27987 1 616 . 1 . 1 62 62 THR H H 1 9.411 0.001 . 1 . . . . . 62 THR HN . 27987 1 617 . 1 . 1 62 62 THR HA H 1 4.955 0.005 . 1 . . . . . 62 THR HA . 27987 1 618 . 1 . 1 62 62 THR HG21 H 1 2.472 0.001 . 1 . . . . . 62 THR QG2 . 27987 1 619 . 1 . 1 62 62 THR HG22 H 1 2.472 0.001 . 1 . . . . . 62 THR QG2 . 27987 1 620 . 1 . 1 62 62 THR HG23 H 1 2.472 0.001 . 1 . . . . . 62 THR QG2 . 27987 1 621 . 1 . 1 62 62 THR CA C 13 62.741 0.033 . 1 . . . . . 62 THR CA . 27987 1 622 . 1 . 1 62 62 THR CB C 13 70.941 0.028 . 1 . . . . . 62 THR CB . 27987 1 623 . 1 . 1 62 62 THR CG2 C 13 23.651 0.017 . 1 . . . . . 62 THR CG2 . 27987 1 624 . 1 . 1 62 62 THR N N 15 113.629 0.016 . 1 . . . . . 62 THR N . 27987 1 625 . 1 . 1 63 63 LYS H H 1 7.971 0.001 . 1 . . . . . 63 LYS HN . 27987 1 626 . 1 . 1 63 63 LYS HA H 1 3.838 0.001 . 1 . . . . . 63 LYS HA . 27987 1 627 . 1 . 1 63 63 LYS HB2 H 1 1.293 0.002 . 2 . . . . . 63 LYS HB2 . 27987 1 628 . 1 . 1 63 63 LYS HB3 H 1 1.422 0.002 . 2 . . . . . 63 LYS HB3 . 27987 1 629 . 1 . 1 63 63 LYS HG2 H 1 1.484 0.001 . 2 . . . . . 63 LYS HG2 . 27987 1 630 . 1 . 1 63 63 LYS HD2 H 1 1.192 0.000 . 2 . . . . . 63 LYS HD2 . 27987 1 631 . 1 . 1 63 63 LYS HD3 H 1 1.358 0.000 . 2 . . . . . 63 LYS HD3 . 27987 1 632 . 1 . 1 63 63 LYS HE2 H 1 2.852 0.001 . 2 . . . . . 63 LYS HE2 . 27987 1 633 . 1 . 1 63 63 LYS CA C 13 55.422 0.027 . 1 . . . . . 63 LYS CA . 27987 1 634 . 1 . 1 63 63 LYS CB C 13 32.525 0.031 . 1 . . . . . 63 LYS CB . 27987 1 635 . 1 . 1 63 63 LYS CG C 13 28.758 0.018 . 1 . . . . . 63 LYS CG . 27987 1 636 . 1 . 1 63 63 LYS CD C 13 24.881 0.007 . 1 . . . . . 63 LYS CD . 27987 1 637 . 1 . 1 63 63 LYS CE C 13 41.882 0.013 . 1 . . . . . 63 LYS CE . 27987 1 638 . 1 . 1 63 63 LYS N N 15 123.771 0.016 . 1 . . . . . 63 LYS N . 27987 1 639 . 1 . 1 64 64 CYS H H 1 6.681 0.001 . 1 . . . . . 64 CYS HN . 27987 1 640 . 1 . 1 64 64 CYS HA H 1 -1.171 0.003 . 1 . . . . . 64 CYS HA . 27987 1 641 . 1 . 1 64 64 CYS HB2 H 1 -0.734 0.002 . 2 . . . . . 64 CYS HB2 . 27987 1 642 . 1 . 1 64 64 CYS HB3 H 1 1.152 0.002 . 2 . . . . . 64 CYS HB3 . 27987 1 643 . 1 . 1 64 64 CYS CA C 13 55.559 0.021 . 1 . . . . . 64 CYS CA . 27987 1 644 . 1 . 1 64 64 CYS CB C 13 33.732 0.030 . 1 . . . . . 64 CYS CB . 27987 1 645 . 1 . 1 64 64 CYS N N 15 117.160 0.078 . 1 . . . . . 64 CYS N . 27987 1 646 . 1 . 1 65 65 GLY H H 1 8.446 0.001 . 1 . . . . . 65 GLY HN . 27987 1 647 . 1 . 1 65 65 GLY HA2 H 1 3.891 0.002 . 2 . . . . . 65 GLY HA1 . 27987 1 648 . 1 . 1 65 65 GLY HA3 H 1 5.255 0.000 . 2 . . . . . 65 GLY HA2 . 27987 1 649 . 1 . 1 65 65 GLY CA C 13 45.795 0.019 . 1 . . . . . 65 GLY CA . 27987 1 650 . 1 . 1 65 65 GLY N N 15 103.309 0.023 . 1 . . . . . 65 GLY N . 27987 1 651 . 1 . 1 66 66 ASP H H 1 7.060 0.001 . 1 . . . . . 66 ASP HN . 27987 1 652 . 1 . 1 66 66 ASP HA H 1 4.677 0.002 . 1 . . . . . 66 ASP HA . 27987 1 653 . 1 . 1 66 66 ASP HB2 H 1 2.189 0.002 . 2 . . . . . 66 ASP HB2 . 27987 1 654 . 1 . 1 66 66 ASP HB3 H 1 2.338 0.001 . 2 . . . . . 66 ASP HB3 . 27987 1 655 . 1 . 1 66 66 ASP CA C 13 54.928 0.019 . 1 . . . . . 66 ASP CA . 27987 1 656 . 1 . 1 66 66 ASP CB C 13 40.909 0.030 . 1 . . . . . 66 ASP CB . 27987 1 657 . 1 . 1 66 66 ASP N N 15 116.796 0.009 . 1 . . . . . 66 ASP N . 27987 1 658 . 1 . 1 67 67 CYS H H 1 6.843 0.002 . 1 . . . . . 67 CYS HN . 27987 1 659 . 1 . 1 67 67 CYS HA H 1 5.434 0.001 . 1 . . . . . 67 CYS HA . 27987 1 660 . 1 . 1 67 67 CYS HB2 H 1 1.820 0.001 . 2 . . . . . 67 CYS HB2 . 27987 1 661 . 1 . 1 67 67 CYS HB3 H 1 3.032 0.000 . 2 . . . . . 67 CYS HB3 . 27987 1 662 . 1 . 1 67 67 CYS CA C 13 57.329 0.017 . 1 . . . . . 67 CYS CA . 27987 1 663 . 1 . 1 67 67 CYS CB C 13 39.483 0.028 . 1 . . . . . 67 CYS CB . 27987 1 664 . 1 . 1 67 67 CYS N N 15 114.677 0.019 . 1 . . . . . 67 CYS N . 27987 1 665 . 1 . 1 68 68 HIS H H 1 11.714 0.003 . 1 . . . . . 68 HIS HN . 27987 1 666 . 1 . 1 68 68 HIS HA H 1 10.578 0.002 . 1 . . . . . 68 HIS HA . 27987 1 667 . 1 . 1 68 68 HIS HB2 H 1 9.146 0.004 . 2 . . . . . 68 HIS HB2 . 27987 1 668 . 1 . 1 68 68 HIS HB3 H 1 12.632 0.007 . 2 . . . . . 68 HIS HB3 . 27987 1 669 . 1 . 1 68 68 HIS CA C 13 80.111 0.022 . 1 . . . . . 68 HIS CA . 27987 1 670 . 1 . 1 68 68 HIS CB C 13 24.054 0.029 . 1 . . . . . 68 HIS CB . 27987 1 671 . 1 . 1 68 68 HIS N N 15 121.425 0.027 . 1 . . . . . 68 HIS N . 27987 1 672 . 1 . 1 69 69 LYS H H 1 10.538 0.001 . 1 . . . . . 69 LYS HN . 27987 1 673 . 1 . 1 69 69 LYS HA H 1 5.958 0.001 . 1 . . . . . 69 LYS HA . 27987 1 674 . 1 . 1 69 69 LYS HB2 H 1 2.777 0.002 . 2 . . . . . 69 LYS HB2 . 27987 1 675 . 1 . 1 69 69 LYS HB3 H 1 2.964 0.000 . 2 . . . . . 69 LYS HB3 . 27987 1 676 . 1 . 1 69 69 LYS HG2 H 1 2.220 0.000 . 2 . . . . . 69 LYS HG2 . 27987 1 677 . 1 . 1 69 69 LYS HG3 H 1 2.281 0.001 . 2 . . . . . 69 LYS HG3 . 27987 1 678 . 1 . 1 69 69 LYS HD2 H 1 2.239 0.000 . 2 . . . . . 69 LYS HD2 . 27987 1 679 . 1 . 1 69 69 LYS HE2 H 1 3.307 0.000 . 2 . . . . . 69 LYS HE2 . 27987 1 680 . 1 . 1 69 69 LYS CA C 13 57.012 0.014 . 1 . . . . . 69 LYS CA . 27987 1 681 . 1 . 1 69 69 LYS CB C 13 35.150 0.010 . 1 . . . . . 69 LYS CB . 27987 1 682 . 1 . 1 69 69 LYS CG C 13 25.600 0.010 . 1 . . . . . 69 LYS CG . 27987 1 683 . 1 . 1 69 69 LYS CD C 13 29.638 0.010 . 1 . . . . . 69 LYS CD . 27987 1 684 . 1 . 1 69 69 LYS CE C 13 42.844 0.011 . 1 . . . . . 69 LYS CE . 27987 1 685 . 1 . 1 69 69 LYS N N 15 127.700 0.012 . 1 . . . . . 69 LYS N . 27987 1 686 . 1 . 1 70 70 LYS H H 1 9.200 0.001 . 1 . . . . . 70 LYS HN . 27987 1 687 . 1 . 1 70 70 LYS HA H 1 5.078 0.000 . 1 . . . . . 70 LYS HA . 27987 1 688 . 1 . 1 70 70 LYS HB2 H 1 2.425 0.002 . 2 . . . . . 70 LYS HB2 . 27987 1 689 . 1 . 1 70 70 LYS HB3 H 1 2.494 0.001 . 2 . . . . . 70 LYS HB3 . 27987 1 690 . 1 . 1 70 70 LYS HG2 H 1 2.168 0.001 . 2 . . . . . 70 LYS HG2 . 27987 1 691 . 1 . 1 70 70 LYS HD2 H 1 2.233 0.002 . 2 . . . . . 70 LYS HD2 . 27987 1 692 . 1 . 1 70 70 LYS HE2 H 1 3.454 0.003 . 2 . . . . . 70 LYS HE2 . 27987 1 693 . 1 . 1 70 70 LYS CA C 13 58.991 0.025 . 1 . . . . . 70 LYS CA . 27987 1 694 . 1 . 1 70 70 LYS CB C 13 34.283 0.038 . 1 . . . . . 70 LYS CB . 27987 1 695 . 1 . 1 70 70 LYS CG C 13 25.699 0.021 . 1 . . . . . 70 LYS CG . 27987 1 696 . 1 . 1 70 70 LYS CD C 13 29.737 0.020 . 1 . . . . . 70 LYS CD . 27987 1 697 . 1 . 1 70 70 LYS CE C 13 42.659 0.014 . 1 . . . . . 70 LYS CE . 27987 1 698 . 1 . 1 70 70 LYS N N 15 130.178 0.010 . 1 . . . . . 70 LYS N . 27987 1 699 . 2 . 2 1 1 HEM HA62 H 1 0.988 0.000 . 2 . . . . . 30 HEM HA62 . 27987 1 700 . 2 . 2 1 1 HEM HA63 H 1 9.028 0.000 . 2 . . . . . 30 HEM HA63 . 27987 1 701 . 2 . 2 1 1 HEM HA72 H 1 -1.354 0.000 . 2 . . . . . 30 HEM HA72 . 27987 1 702 . 2 . 2 1 1 HEM HA73 H 1 3.351 0.000 . 2 . . . . . 30 HEM HA73 . 27987 1 703 . 2 . 2 1 1 HEM HB62 H 1 -1.201 0.000 . 2 . . . . . 30 HEM HB62 . 27987 1 704 . 2 . 2 1 1 HEM HB63 H 1 -0.520 0.000 . 2 . . . . . 30 HEM HB63 . 27987 1 705 . 2 . 2 1 1 HEM HB72 H 1 -0.219 0.000 . 2 . . . . . 30 HEM HB72 . 27987 1 706 . 2 . 2 1 1 HEM HB73 H 1 0.223 0.000 . 2 . . . . . 30 HEM HB73 . 27987 1 707 . 2 . 2 1 1 HEM HBM H 1 -1.994 0.000 . 1 . . . . . 30 HEM HBM . 27987 1 708 . 2 . 2 1 1 HEM HDM H 1 0.025 0.000 . 1 . . . . . 30 HEM HDM . 27987 1 709 . 2 . 2 1 1 HEM HGM H 1 5.940 0.000 . 1 . . . . . 30 HEM HGM . 27987 1 710 . 2 . 2 1 1 HEM HT4A H 1 -4.161 0.000 . 1 . . . . . 30 HEM HT4A . 27987 1 711 . 2 . 2 1 1 HEM CAA C 13 -3.076 0.024 . 2 . . . . . 30 HEM CAA . 27987 1 712 . 2 . 2 1 1 HEM CAC C 13 -3.032 0.000 . 1 . . . . . 30 HEM CAC . 27987 1 713 . 2 . 2 1 1 HEM CAD C 13 -12.886 0.060 . 2 . . . . . 30 HEM CAD . 27987 1 714 . 2 . 2 1 1 HEM CBA C 13 68.554 0.006 . 2 . . . . . 30 HEM CBA . 27987 1 715 . 2 . 2 1 1 HEM CBB C 13 70.038 0.000 . 1 . . . . . 30 HEM CBB . 27987 1 716 . 2 . 2 1 1 HEM CBC C 13 45.140 0.000 . 1 . . . . . 30 HEM CBC . 27987 1 717 . 2 . 2 1 1 HEM CBD C 13 87.327 0.013 . 2 . . . . . 30 HEM CBD . 27987 1 718 . 2 . 2 1 1 HEM CHA C 13 -9.853 0.000 . 1 . . . . . 30 HEM CHA . 27987 1 719 . 2 . 2 1 1 HEM CHB C 13 20.944 0.000 . 1 . . . . . 30 HEM CHB . 27987 1 720 . 2 . 2 1 1 HEM CHD C 13 28.376 0.000 . 1 . . . . . 30 HEM CHD . 27987 1 721 . 2 . 2 1 1 HEM CMA C 13 -39.300 0.000 . 1 . . . . . 30 HEM CMA . 27987 1 722 . 2 . 2 1 1 HEM CMB C 13 -39.053 0.000 . 1 . . . . . 30 HEM CMB . 27987 1 723 . 2 . 2 1 1 HEM CMC C 13 -14.820 0.000 . 1 . . . . . 30 HEM CMC . 27987 1 724 . 2 . 2 1 1 HEM CMD C 13 -55.990 0.000 . 1 . . . . . 30 HEM CMD . 27987 1 725 . 2 . 2 1 1 HEM QM1 H 1 19.945 0.000 . 1 . . . . . 30 HEM QM1 . 27987 1 726 . 2 . 2 1 1 HEM QM3 H 1 6.259 0.000 . 1 . . . . . 30 HEM QM3 . 27987 1 727 . 2 . 2 1 1 HEM QM5 H 1 25.009 0.000 . 1 . . . . . 30 HEM QM5 . 27987 1 728 . 2 . 2 1 1 HEM QM8 H 1 16.264 0.000 . 1 . . . . . 30 HEM QM8 . 27987 1 729 . 2 . 2 1 1 HEM QT2 H 1 1.692 0.000 . 1 . . . . . 30 HEM QT2 . 27987 1 730 . 2 . 2 1 1 HEM QT4 H 1 -3.982 0.000 . 1 . . . . . 30 HEM QT4 . 27987 1 731 . 3 . 2 1 1 HEM HA62 H 1 14.678 0.000 . 2 . . . . . 53 HEM HA62 . 27987 1 732 . 3 . 2 1 1 HEM HA63 H 1 22.341 0.000 . 2 . . . . . 53 HEM HA63 . 27987 1 733 . 3 . 2 1 1 HEM HA72 H 1 3.073 0.000 . 2 . . . . . 53 HEM HA72 . 27987 1 734 . 3 . 2 1 1 HEM HA73 H 1 5.233 0.000 . 2 . . . . . 53 HEM HA73 . 27987 1 735 . 3 . 2 1 1 HEM HB62 H 1 -2.747 0.000 . 2 . . . . . 53 HEM HB62 . 27987 1 736 . 3 . 2 1 1 HEM HB63 H 1 -1.089 0.000 . 2 . . . . . 53 HEM HB63 . 27987 1 737 . 3 . 2 1 1 HEM HB72 H 1 -2.307 0.000 . 2 . . . . . 53 HEM HB72 . 27987 1 738 . 3 . 2 1 1 HEM HB73 H 1 -1.982 0.000 . 2 . . . . . 53 HEM HB73 . 27987 1 739 . 3 . 2 1 1 HEM HAM H 1 -4.838 0.000 . 1 . . . . . 53 HEM HAM . 27987 1 740 . 3 . 2 1 1 HEM HDM H 1 7.479 0.000 . 1 . . . . . 53 HEM HDM . 27987 1 741 . 3 . 2 1 1 HEM HGM H 1 -1.533 0.000 . 1 . . . . . 53 HEM HGM . 27987 1 742 . 3 . 2 1 1 HEM HT2A H 1 -1.372 0.000 . 1 . . . . . 53 HEM HT2A . 27987 1 743 . 3 . 2 1 1 HEM CAA C 13 -15.887 0.004 . 2 . . . . . 53 HEM CAA . 27987 1 744 . 3 . 2 1 1 HEM CAB C 13 -20.944 0.000 . 1 . . . . . 53 HEM CAB . 27987 1 745 . 3 . 2 1 1 HEM CAD C 13 -60.222 0.010 . 2 . . . . . 53 HEM CAD . 27987 1 746 . 3 . 2 1 1 HEM CBA C 13 86.265 0.006 . 2 . . . . . 53 HEM CBA . 27987 1 747 . 3 . 2 1 1 HEM CBB C 13 62.034 0.000 . 1 . . . . . 53 HEM CBB . 27987 1 748 . 3 . 2 1 1 HEM CBC C 13 14.559 0.000 . 1 . . . . . 53 HEM CBC . 27987 1 749 . 3 . 2 1 1 HEM CBD C 13 169.541 0.000 . 2 . . . . . 53 HEM CBD . 27987 1 750 . 3 . 2 1 1 HEM CHA C 13 40.128 0.000 . 1 . . . . . 53 HEM CHA . 27987 1 751 . 3 . 2 1 1 HEM CHB C 13 45.863 0.000 . 1 . . . . . 53 HEM CHB . 27987 1 752 . 3 . 2 1 1 HEM CHC C 13 45.397 0.000 . 1 . . . . . 53 HEM CHC . 27987 1 753 . 3 . 2 1 1 HEM CMA C 13 -2.773 0.000 . 1 . . . . . 53 HEM CMA . 27987 1 754 . 3 . 2 1 1 HEM CMB C 13 -21.071 0.000 . 1 . . . . . 53 HEM CMB . 27987 1 755 . 3 . 2 1 1 HEM CMC C 13 -39.304 0.000 . 1 . . . . . 53 HEM CMC . 27987 1 756 . 3 . 2 1 1 HEM CMD C 13 -26.318 0.000 . 1 . . . . . 53 HEM CMD . 27987 1 757 . 3 . 2 1 1 HEM QM1 H 1 10.209 0.000 . 1 . . . . . 53 HEM QM1 . 27987 1 758 . 3 . 2 1 1 HEM QM3 H 1 16.262 0.000 . 1 . . . . . 53 HEM QM3 . 27987 1 759 . 3 . 2 1 1 HEM QM5 H 1 14.966 0.000 . 1 . . . . . 53 HEM QM5 . 27987 1 760 . 3 . 2 1 1 HEM QM8 H 1 0.952 0.000 . 1 . . . . . 53 HEM QM8 . 27987 1 761 . 3 . 2 1 1 HEM QT2 H 1 -1.921 0.000 . 1 . . . . . 53 HEM QT2 . 27987 1 762 . 3 . 2 1 1 HEM QT4 H 1 -1.148 0.000 . 1 . . . . . 53 HEM QT4 . 27987 1 763 . 4 . 2 1 1 HEM HA62 H 1 3.112 0.000 . 2 . . . . . 67 HEM HA62 . 27987 1 764 . 4 . 2 1 1 HEM HA63 H 1 4.296 0.000 . 2 . . . . . 67 HEM HA63 . 27987 1 765 . 4 . 2 1 1 HEM HA72 H 1 4.008 0.000 . 2 . . . . . 67 HEM HA72 . 27987 1 766 . 4 . 2 1 1 HEM HA73 H 1 4.505 0.000 . 2 . . . . . 67 HEM HA73 . 27987 1 767 . 4 . 2 1 1 HEM HB62 H 1 -0.683 0.000 . 2 . . . . . 67 HEM HB62 . 27987 1 768 . 4 . 2 1 1 HEM HB63 H 1 -0.185 0.000 . 2 . . . . . 67 HEM HB63 . 27987 1 769 . 4 . 2 1 1 HEM HB72 H 1 -0.727 0.000 . 2 . . . . . 67 HEM HB72 . 27987 1 770 . 4 . 2 1 1 HEM HB73 H 1 -0.108 0.000 . 2 . . . . . 67 HEM HB73 . 27987 1 771 . 4 . 2 1 1 HEM HBM H 1 0.240 0.000 . 1 . . . . . 67 HEM HBM . 27987 1 772 . 4 . 2 1 1 HEM HDM H 1 -1.039 0.000 . 1 . . . . . 67 HEM HDM . 27987 1 773 . 4 . 2 1 1 HEM HT2A H 1 0.223 0.000 . 1 . . . . . 67 HEM HT2A . 27987 1 774 . 4 . 2 1 1 HEM HT4A H 1 0.031 0.000 . 1 . . . . . 67 HEM HT4A . 27987 1 775 . 4 . 2 1 1 HEM CAA C 13 -16.770 0.005 . 2 . . . . . 67 HEM CAA . 27987 1 776 . 4 . 2 1 1 HEM CAB C 13 -8.041 0.000 . 1 . . . . . 67 HEM CAB . 27987 1 777 . 4 . 2 1 1 HEM CAC C 13 -8.667 0.000 . 1 . . . . . 67 HEM CAC . 27987 1 778 . 4 . 2 1 1 HEM CAD C 13 -17.267 0.007 . 2 . . . . . 67 HEM CAD . 27987 1 779 . 4 . 2 1 1 HEM CBA C 13 94.236 0.000 . 2 . . . . . 67 HEM CBA . 27987 1 780 . 4 . 2 1 1 HEM CBB C 13 62.660 0.000 . 1 . . . . . 67 HEM CBB . 27987 1 781 . 4 . 2 1 1 HEM CBC C 13 63.506 0.000 . 1 . . . . . 67 HEM CBC . 27987 1 782 . 4 . 2 1 1 HEM CBD C 13 93.153 0.000 . 2 . . . . . 67 HEM CBD . 27987 1 783 . 4 . 2 1 1 HEM CHB C 13 27.830 0.000 . 1 . . . . . 67 HEM CHB . 27987 1 784 . 4 . 2 1 1 HEM CHD C 13 21.087 0.000 . 1 . . . . . 67 HEM CHD . 27987 1 785 . 4 . 2 1 1 HEM CMA C 13 -37.648 0.000 . 1 . . . . . 67 HEM CMA . 27987 1 786 . 4 . 2 1 1 HEM CMB C 13 -32.843 0.000 . 1 . . . . . 67 HEM CMB . 27987 1 787 . 4 . 2 1 1 HEM CMC C 13 -23.438 0.000 . 1 . . . . . 67 HEM CMC . 27987 1 788 . 4 . 2 1 1 HEM CMD C 13 -36.825 0.000 . 1 . . . . . 67 HEM CMD . 27987 1 789 . 4 . 2 1 1 HEM QM1 H 1 14.401 0.000 . 1 . . . . . 67 HEM QM1 . 27987 1 790 . 4 . 2 1 1 HEM QM3 H 1 10.992 0.000 . 1 . . . . . 67 HEM QM3 . 27987 1 791 . 4 . 2 1 1 HEM QM5 H 1 15.563 0.000 . 1 . . . . . 67 HEM QM5 . 27987 1 792 . 4 . 2 1 1 HEM QM8 H 1 15.401 0.000 . 1 . . . . . 67 HEM QM8 . 27987 1 793 . 4 . 2 1 1 HEM QT2 H 1 1.720 0.000 . 1 . . . . . 67 HEM QT2 . 27987 1 794 . 4 . 2 1 1 HEM QT4 H 1 1.217 0.000 . 1 . . . . . 67 HEM QT4 . 27987 1 stop_ save_