data_27363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27363 _Entry.Title ; Biochemical and functional insights on the triheme cytochrome PpcA from Geobacter metallireducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-18 _Entry.Accession_date 2018-01-18 _Entry.Last_release_date 2018-01-18 _Entry.Original_release_date 2018-01-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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. . . 27363 2 Tomas Fernandes . M. . . 27363 3 Joana Dantas . M. . . 27363 4 Carlos Salgueiro . A. . . 27363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 206 27363 '15N chemical shifts' 73 27363 '1H chemical shifts' 455 27363 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 . . 2018-03-22 2018-01-18 update BMRB 'update entry citation' 27363 1 . . 2018-03-07 2018-01-18 original author 'original release' 27363 stop_ save_ ############### # Citations # ############### save_PpcA_Gmet _Citation.Sf_category citations _Citation.Sf_framecode PpcA_Gmet _Citation.Entry_ID 27363 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29486160 _Citation.Full_citation . _Citation.Title ; Biochemical and functional insights on the triheme cytochrome PpcA from Geobacter metallireducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 644 _Citation.Journal_issue . _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 8 _Citation.Page_last 16 _Citation.Year 2018 _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. . . 27363 1 2 Tomas Fernandes . M. . . 27363 1 3 Joana Dantas . M. . . 27363 1 4 Marisa Ferreira . R. . . 27363 1 5 Douglas Laurents . V. . . 27363 1 6 Carlos Salgueiro . A. . . 27363 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Electron Transfer' 27363 1 Geobacter 27363 1 'Multiheme c-type cytochrome' 27363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27363 _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 no _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 . . . 27363 1 2 'HEM, 1' 2 $entity_HEM B . no native no no . . . 27363 1 3 'HEM, 2' 2 $entity_HEM C . no native no no . . . 27363 1 4 'HEM, 3' 2 $entity_HEM D . no native no no . . . 27363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PpcA_Polypeptide _Entity.Sf_category entity _Entity.Sf_framecode PpcA_Polypeptide _Entity.Entry_ID 27363 _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 no _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 . 27363 1 2 . ASP . 27363 1 3 . GLU . 27363 1 4 . LEU . 27363 1 5 . THR . 27363 1 6 . PHE . 27363 1 7 . LYS . 27363 1 8 . ALA . 27363 1 9 . LYS . 27363 1 10 . ASN . 27363 1 11 . GLY . 27363 1 12 . ASP . 27363 1 13 . VAL . 27363 1 14 . LYS . 27363 1 15 . PHE . 27363 1 16 . PRO . 27363 1 17 . HIS . 27363 1 18 . LYS . 27363 1 19 . LYS . 27363 1 20 . HIS . 27363 1 21 . GLN . 27363 1 22 . GLN . 27363 1 23 . VAL . 27363 1 24 . VAL . 27363 1 25 . GLY . 27363 1 26 . ASN . 27363 1 27 . CYS . 27363 1 28 . LYS . 27363 1 29 . LYS . 27363 1 30 . CYS . 27363 1 31 . HIS . 27363 1 32 . GLU . 27363 1 33 . LYS . 27363 1 34 . GLY . 27363 1 35 . PRO . 27363 1 36 . GLY . 27363 1 37 . LYS . 27363 1 38 . ILE . 27363 1 39 . GLU . 27363 1 40 . GLY . 27363 1 41 . PHE . 27363 1 42 . GLY . 27363 1 43 . LYS . 27363 1 44 . ASP . 27363 1 45 . TRP . 27363 1 46 . ALA . 27363 1 47 . HIS . 27363 1 48 . LYS . 27363 1 49 . THR . 27363 1 50 . CYS . 27363 1 51 . LYS . 27363 1 52 . GLY . 27363 1 53 . CYS . 27363 1 54 . HIS . 27363 1 55 . GLU . 27363 1 56 . GLU . 27363 1 57 . MET . 27363 1 58 . LYS . 27363 1 59 . LYS . 27363 1 60 . GLY . 27363 1 61 . PRO . 27363 1 62 . THR . 27363 1 63 . LYS . 27363 1 64 . CYS . 27363 1 65 . GLY . 27363 1 66 . ASP . 27363 1 67 . CYS . 27363 1 68 . HIS . 27363 1 69 . LYS . 27363 1 70 . LYS . 27363 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 27363 1 . ASP 2 2 27363 1 . GLU 3 3 27363 1 . LEU 4 4 27363 1 . THR 5 5 27363 1 . PHE 6 6 27363 1 . LYS 7 7 27363 1 . ALA 8 8 27363 1 . LYS 9 9 27363 1 . ASN 10 10 27363 1 . GLY 11 11 27363 1 . ASP 12 12 27363 1 . VAL 13 13 27363 1 . LYS 14 14 27363 1 . PHE 15 15 27363 1 . PRO 16 16 27363 1 . HIS 17 17 27363 1 . LYS 18 18 27363 1 . LYS 19 19 27363 1 . HIS 20 20 27363 1 . GLN 21 21 27363 1 . GLN 22 22 27363 1 . VAL 23 23 27363 1 . VAL 24 24 27363 1 . GLY 25 25 27363 1 . ASN 26 26 27363 1 . CYS 27 27 27363 1 . LYS 28 28 27363 1 . LYS 29 29 27363 1 . CYS 30 30 27363 1 . HIS 31 31 27363 1 . GLU 32 32 27363 1 . LYS 33 33 27363 1 . GLY 34 34 27363 1 . PRO 35 35 27363 1 . GLY 36 36 27363 1 . LYS 37 37 27363 1 . ILE 38 38 27363 1 . GLU 39 39 27363 1 . GLY 40 40 27363 1 . PHE 41 41 27363 1 . GLY 42 42 27363 1 . LYS 43 43 27363 1 . ASP 44 44 27363 1 . TRP 45 45 27363 1 . ALA 46 46 27363 1 . HIS 47 47 27363 1 . LYS 48 48 27363 1 . THR 49 49 27363 1 . CYS 50 50 27363 1 . LYS 51 51 27363 1 . GLY 52 52 27363 1 . CYS 53 53 27363 1 . HIS 54 54 27363 1 . GLU 55 55 27363 1 . GLU 56 56 27363 1 . MET 57 57 27363 1 . LYS 58 58 27363 1 . LYS 59 59 27363 1 . GLY 60 60 27363 1 . PRO 61 61 27363 1 . THR 62 62 27363 1 . LYS 63 63 27363 1 . CYS 64 64 27363 1 . GLY 65 65 27363 1 . ASP 66 66 27363 1 . CYS 67 67 27363 1 . HIS 68 68 27363 1 . LYS 69 69 27363 1 . LYS 70 70 27363 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 27363 _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 . _Entity.Nonpolymer_comp_label . _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 27363 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 27363 2 HEM 'Three letter code' 27363 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 27363 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 27363 _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 . 28232 organism . 'Geobacter metallireducens' 'Geobacter metallireducens' . . Bacteria . Geobacter metallireducens GS-15 . . . . . . . . . . ppcA . 27363 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 27363 _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 . . . 27363 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 27363 _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 27363 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 27363 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 27363 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 27363 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 27363 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 27363 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 27363 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 27363 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 27363 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 . 27363 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 27363 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 27363 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 27363 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 27363 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 27363 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 27363 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 27363 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 27363 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 27363 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 27363 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 27363 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 27363 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 27363 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 27363 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 27363 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 27363 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 27363 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 27363 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 27363 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 27363 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 27363 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 27363 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 27363 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 27363 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 27363 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 27363 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 27363 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 27363 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 27363 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 27363 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 27363 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 27363 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 27363 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 27363 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 27363 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 27363 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 27363 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 27363 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 27363 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 27363 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 27363 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 27363 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 27363 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 27363 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 27363 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 27363 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 27363 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 27363 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 27363 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 27363 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 27363 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 27363 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 27363 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 27363 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 27363 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 27363 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 27363 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 27363 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 27363 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 27363 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 27363 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 27363 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 27363 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 27363 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 27363 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 27363 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 27363 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 27363 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 27363 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 27363 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 27363 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 27363 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 27363 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 27363 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 . 27363 HEM 2 . DOUB CHA C4D no N 2 . 27363 HEM 3 . SING CHA HHA no N 3 . 27363 HEM 4 . SING CHB C4A no N 4 . 27363 HEM 5 . DOUB CHB C1B no N 5 . 27363 HEM 6 . SING CHB HHB no N 6 . 27363 HEM 7 . SING CHC C4B no N 7 . 27363 HEM 8 . DOUB CHC C1C no N 8 . 27363 HEM 9 . SING CHC HHC no N 9 . 27363 HEM 10 . DOUB CHD C4C no N 10 . 27363 HEM 11 . SING CHD C1D no N 11 . 27363 HEM 12 . SING CHD HHD no N 12 . 27363 HEM 13 . DOUB C1A C2A yes N 13 . 27363 HEM 14 . SING C1A NA yes N 14 . 27363 HEM 15 . SING C2A C3A yes N 15 . 27363 HEM 16 . SING C2A CAA no N 16 . 27363 HEM 17 . DOUB C3A C4A yes N 17 . 27363 HEM 18 . SING C3A CMA no N 18 . 27363 HEM 19 . SING C4A NA yes N 19 . 27363 HEM 20 . SING CMA HMA no N 20 . 27363 HEM 21 . SING CMA HMAA no N 21 . 27363 HEM 22 . SING CMA HMAB no N 22 . 27363 HEM 23 . SING CAA CBA no N 23 . 27363 HEM 24 . SING CAA HAA no N 24 . 27363 HEM 25 . SING CAA HAAA no N 25 . 27363 HEM 26 . SING CBA CGA no N 26 . 27363 HEM 27 . SING CBA HBA no N 27 . 27363 HEM 28 . SING CBA HBAA no N 28 . 27363 HEM 29 . DOUB CGA O1A no N 29 . 27363 HEM 30 . SING CGA O2A no N 30 . 27363 HEM 31 . SING C1B C2B no N 31 . 27363 HEM 32 . SING C1B NB no N 32 . 27363 HEM 33 . DOUB C2B C3B no N 33 . 27363 HEM 34 . SING C2B CMB no N 34 . 27363 HEM 35 . SING C3B C4B no N 35 . 27363 HEM 36 . SING C3B CAB no N 36 . 27363 HEM 37 . DOUB C4B NB no N 37 . 27363 HEM 38 . SING CMB HMB no N 38 . 27363 HEM 39 . SING CMB HMBA no N 39 . 27363 HEM 40 . SING CMB HMBB no N 40 . 27363 HEM 41 . DOUB CAB CBB no N 41 . 27363 HEM 42 . SING CAB HAB no N 42 . 27363 HEM 43 . SING CBB HBB no N 43 . 27363 HEM 44 . SING CBB HBBA no N 44 . 27363 HEM 45 . SING C1C C2C yes N 45 . 27363 HEM 46 . SING C1C NC yes N 46 . 27363 HEM 47 . DOUB C2C C3C yes N 47 . 27363 HEM 48 . SING C2C CMC no N 48 . 27363 HEM 49 . SING C3C C4C yes N 49 . 27363 HEM 50 . SING C3C CAC no N 50 . 27363 HEM 51 . SING C4C NC yes N 51 . 27363 HEM 52 . SING CMC HMC no N 52 . 27363 HEM 53 . SING CMC HMCA no N 53 . 27363 HEM 54 . SING CMC HMCB no N 54 . 27363 HEM 55 . DOUB CAC CBC no N 55 . 27363 HEM 56 . SING CAC HAC no N 56 . 27363 HEM 57 . SING CBC HBC no N 57 . 27363 HEM 58 . SING CBC HBCA no N 58 . 27363 HEM 59 . SING C1D C2D no N 59 . 27363 HEM 60 . DOUB C1D ND no N 60 . 27363 HEM 61 . DOUB C2D C3D no N 61 . 27363 HEM 62 . SING C2D CMD no N 62 . 27363 HEM 63 . SING C3D C4D no N 63 . 27363 HEM 64 . SING C3D CAD no N 64 . 27363 HEM 65 . SING C4D ND no N 65 . 27363 HEM 66 . SING CMD HMD no N 66 . 27363 HEM 67 . SING CMD HMDA no N 67 . 27363 HEM 68 . SING CMD HMDB no N 68 . 27363 HEM 69 . SING CAD CBD no N 69 . 27363 HEM 70 . SING CAD HAD no N 70 . 27363 HEM 71 . SING CAD HADA no N 71 . 27363 HEM 72 . SING CBD CGD no N 72 . 27363 HEM 73 . SING CBD HBD no N 73 . 27363 HEM 74 . SING CBD HBDA no N 74 . 27363 HEM 75 . DOUB CGD O1D no N 75 . 27363 HEM 76 . SING CGD O2D no N 76 . 27363 HEM 77 . SING O2A H2A no N 77 . 27363 HEM 78 . SING O2D H2D no N 78 . 27363 HEM 79 . SING FE NA no N 79 . 27363 HEM 80 . SING FE NB no N 80 . 27363 HEM 81 . SING FE NC no N 81 . 27363 HEM 82 . SING FE ND no N 82 . 27363 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27363 _Sample.ID 1 _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 . . 1.5 . . mM . . . . 27363 1 2 PpcA_HEM 'natural abundance' . . 2 $entity_HEM . . 1.5 . . mM . . . . 27363 1 3 H2O 'natural abundance' . . . . . . 92 . . % . . . . 27363 1 4 D2O [U-2H] . . . . . . 8 . . % . . . . 27363 1 5 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 27363 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27363 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27363 _Sample.ID 2 _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 . . 1.5 . . mM . . . . 27363 2 2 PpcA_HEM 'natural abundance' . . 2 $entity_HEM . . 1.5 . . mM . . . . 27363 2 3 D2O [U-2H] . . . . . . 8 . . % . . . . 27363 2 4 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 27363 2 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27363 2 6 H2O 'natural abundance' . . . . . . 92 . . % . . . . 27363 2 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 27363 _Sample_condition_list.ID 1 _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 27363 1 pH 7.1 . pH 27363 1 pressure 1 . atm 27363 1 temperature 298 . K 27363 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27363 _Sample_condition_list.ID 2 _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 27363 2 pH 7.1 . pH 27363 2 pressure 1 . atm 27363 2 temperature 298 . K 27363 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27363 _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 . . 27363 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27363 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 27363 _NMR_spectrometer.ID 1 _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 27363 _NMR_spectrometer_list.ID 1 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 . . . 27363 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 27363 _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 . . . . . . . . . . . . . . . . 27363 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27363 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27363 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 27363 _Chem_shift_reference.ID 1 _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 0.00 na indirect 0.251449530 . . . . . 27363 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27363 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27363 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 27363 _Assigned_chem_shift_list.ID 1 _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' . . . 27363 1 2 '3D HCCH-TOCSY' . . . 27363 1 3 '2D 1H-1H NOESY' . . . 27363 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 3.688 0.000 . 1 . . . . . 1 ALA HA . 27363 1 2 . 1 1 1 1 ALA HB1 H 1 1.159 0.002 . 1 . . . . . 1 ALA HB1 . 27363 1 3 . 1 1 1 1 ALA HB2 H 1 1.159 0.002 . 1 . . . . . 1 ALA HB2 . 27363 1 4 . 1 1 1 1 ALA HB3 H 1 1.159 0.002 . 1 . . . . . 1 ALA HB3 . 27363 1 5 . 1 1 1 1 ALA CA C 13 51.390 0.013 . 1 . . . . . 1 ALA CA . 27363 1 6 . 1 1 1 1 ALA CB C 13 19.730 0.028 . 1 . . . . . 1 ALA CB . 27363 1 7 . 1 1 2 2 ASP HA H 1 3.654 0.002 . 1 . . . . . 2 ASP HA . 27363 1 8 . 1 1 2 2 ASP HB2 H 1 2.172 0.000 . 2 . . . . . 2 ASP HB2 . 27363 1 9 . 1 1 2 2 ASP HB3 H 1 2.273 0.003 . 2 . . . . . 2 ASP HB3 . 27363 1 10 . 1 1 2 2 ASP CA C 13 55.977 0.034 . 1 . . . . . 2 ASP CA . 27363 1 11 . 1 1 2 2 ASP CB C 13 40.060 0.002 . 1 . . . . . 2 ASP CB . 27363 1 12 . 1 1 3 3 GLU H H 1 7.508 0.003 . 1 . . . . . 3 GLU HN . 27363 1 13 . 1 1 3 3 GLU HA H 1 4.178 0.002 . 1 . . . . . 3 GLU HA . 27363 1 14 . 1 1 3 3 GLU HB2 H 1 1.556 0.002 . 2 . . . . . 3 GLU HB2 . 27363 1 15 . 1 1 3 3 GLU HG2 H 1 1.694 0.000 . 2 . . . . . 3 GLU HG2 . 27363 1 16 . 1 1 3 3 GLU HG3 H 1 1.575 0.002 . 2 . . . . . 3 GLU HG3 . 27363 1 17 . 1 1 3 3 GLU CA C 13 54.736 0.026 . 1 . . . . . 3 GLU CA . 27363 1 18 . 1 1 3 3 GLU CB C 13 32.513 0.028 . 1 . . . . . 3 GLU CB . 27363 1 19 . 1 1 3 3 GLU CG C 13 36.503 0.019 . 1 . . . . . 3 GLU CG . 27363 1 20 . 1 1 3 3 GLU N N 15 118.943 0.000 . 1 . . . . . 3 GLU N . 27363 1 21 . 1 1 4 4 LEU H H 1 8.031 0.004 . 1 . . . . . 4 LEU HN . 27363 1 22 . 1 1 4 4 LEU HA H 1 4.398 0.003 . 1 . . . . . 4 LEU HA . 27363 1 23 . 1 1 4 4 LEU HB2 H 1 1.001 0.004 . 2 . . . . . 4 LEU HB2 . 27363 1 24 . 1 1 4 4 LEU HB3 H 1 1.064 0.003 . 2 . . . . . 4 LEU HB3 . 27363 1 25 . 1 1 4 4 LEU HG H 1 0.490 0.003 . 1 . . . . . 4 LEU HG . 27363 1 26 . 1 1 4 4 LEU HD11 H 1 0.611 0.005 . 1 . . . . . 4 LEU QD1 . 27363 1 27 . 1 1 4 4 LEU HD12 H 1 0.611 0.005 . 1 . . . . . 4 LEU QD1 . 27363 1 28 . 1 1 4 4 LEU HD13 H 1 0.611 0.005 . 1 . . . . . 4 LEU QD1 . 27363 1 29 . 1 1 4 4 LEU HD21 H 1 -0.112 0.004 . 1 . . . . . 4 LEU QD2 . 27363 1 30 . 1 1 4 4 LEU HD22 H 1 -0.112 0.004 . 1 . . . . . 4 LEU QD2 . 27363 1 31 . 1 1 4 4 LEU HD23 H 1 -0.112 0.004 . 1 . . . . . 4 LEU QD2 . 27363 1 32 . 1 1 4 4 LEU CA C 13 53.070 0.030 . 1 . . . . . 4 LEU CA . 27363 1 33 . 1 1 4 4 LEU CB C 13 45.334 0.032 . 1 . . . . . 4 LEU CB . 27363 1 34 . 1 1 4 4 LEU CG C 13 27.150 0.029 . 1 . . . . . 4 LEU CG . 27363 1 35 . 1 1 4 4 LEU CD1 C 13 23.347 0.024 . 1 . . . . . 4 LEU CD1 . 27363 1 36 . 1 1 4 4 LEU CD2 C 13 24.446 0.028 . 1 . . . . . 4 LEU CD2 . 27363 1 37 . 1 1 4 4 LEU N N 15 123.667 0.000 . 1 . . . . . 4 LEU N . 27363 1 38 . 1 1 5 5 THR H H 1 8.366 0.003 . 1 . . . . . 5 THR HN . 27363 1 39 . 1 1 5 5 THR HA H 1 4.895 0.008 . 1 . . . . . 5 THR HA . 27363 1 40 . 1 1 5 5 THR HB H 1 3.829 0.003 . 1 . . . . . 5 THR HB . 27363 1 41 . 1 1 5 5 THR HG21 H 1 0.948 0.002 . 1 . . . . . 5 THR QG2 . 27363 1 42 . 1 1 5 5 THR HG22 H 1 0.948 0.002 . 1 . . . . . 5 THR QG2 . 27363 1 43 . 1 1 5 5 THR HG23 H 1 0.948 0.002 . 1 . . . . . 5 THR QG2 . 27363 1 44 . 1 1 5 5 THR CA C 13 61.774 0.029 . 1 . . . . . 5 THR CA . 27363 1 45 . 1 1 5 5 THR CB C 13 70.078 0.039 . 1 . . . . . 5 THR CB . 27363 1 46 . 1 1 5 5 THR CG2 C 13 21.179 0.159 . 1 . . . . . 5 THR CG2 . 27363 1 47 . 1 1 5 5 THR N N 15 117.203 0.000 . 1 . . . . . 5 THR N . 27363 1 48 . 1 1 6 6 PHE H H 1 9.485 0.004 . 1 . . . . . 6 PHE HN . 27363 1 49 . 1 1 6 6 PHE HA H 1 5.498 0.002 . 1 . . . . . 6 PHE HA . 27363 1 50 . 1 1 6 6 PHE HB2 H 1 3.359 0.005 . 2 . . . . . 6 PHE HB2 . 27363 1 51 . 1 1 6 6 PHE HB3 H 1 4.407 0.003 . 2 . . . . . 6 PHE HB3 . 27363 1 52 . 1 1 6 6 PHE HD2 H 1 7.522 0.002 . 3 . . . . . 6 PHE HD2 . 27363 1 53 . 1 1 6 6 PHE HE2 H 1 7.643 0.004 . 3 . . . . . 6 PHE HE2 . 27363 1 54 . 1 1 6 6 PHE HZ H 1 7.944 0.001 . 1 . . . . . 6 PHE HZ . 27363 1 55 . 1 1 6 6 PHE CA C 13 55.208 0.016 . 1 . . . . . 6 PHE CA . 27363 1 56 . 1 1 6 6 PHE CB C 13 39.871 0.042 . 1 . . . . . 6 PHE CB . 27363 1 57 . 1 1 6 6 PHE N N 15 129.414 0.000 . 1 . . . . . 6 PHE N . 27363 1 58 . 1 1 7 7 LYS H H 1 9.022 0.003 . 1 . . . . . 7 LYS HN . 27363 1 59 . 1 1 7 7 LYS HA H 1 4.453 0.005 . 1 . . . . . 7 LYS HA . 27363 1 60 . 1 1 7 7 LYS HB2 H 1 1.912 0.005 . 2 . . . . . 7 LYS HB2 . 27363 1 61 . 1 1 7 7 LYS HB3 H 1 1.822 0.004 . 2 . . . . . 7 LYS HB3 . 27363 1 62 . 1 1 7 7 LYS HG2 H 1 1.542 0.003 . 2 . . . . . 7 LYS HG2 . 27363 1 63 . 1 1 7 7 LYS HG3 H 1 1.636 0.007 . 2 . . . . . 7 LYS HG3 . 27363 1 64 . 1 1 7 7 LYS HD2 H 1 1.750 0.005 . 2 . . . . . 7 LYS HD2 . 27363 1 65 . 1 1 7 7 LYS HE2 H 1 3.118 0.001 . 2 . . . . . 7 LYS HE2 . 27363 1 66 . 1 1 7 7 LYS CA C 13 55.683 0.013 . 1 . . . . . 7 LYS CA . 27363 1 67 . 1 1 7 7 LYS CB C 13 31.670 0.042 . 1 . . . . . 7 LYS CB . 27363 1 68 . 1 1 7 7 LYS CG C 13 24.624 0.053 . 1 . . . . . 7 LYS CG . 27363 1 69 . 1 1 7 7 LYS CD C 13 28.384 0.017 . 1 . . . . . 7 LYS CD . 27363 1 70 . 1 1 7 7 LYS CE C 13 41.838 0.034 . 1 . . . . . 7 LYS CE . 27363 1 71 . 1 1 7 7 LYS N N 15 125.808 0.000 . 1 . . . . . 7 LYS N . 27363 1 72 . 1 1 8 8 ALA H H 1 8.312 0.005 . 1 . . . . . 8 ALA HN . 27363 1 73 . 1 1 8 8 ALA HA H 1 4.834 0.001 . 1 . . . . . 8 ALA HA . 27363 1 74 . 1 1 8 8 ALA HB1 H 1 0.886 0.003 . 1 . . . . . 8 ALA HB1 . 27363 1 75 . 1 1 8 8 ALA HB2 H 1 0.886 0.003 . 1 . . . . . 8 ALA HB2 . 27363 1 76 . 1 1 8 8 ALA HB3 H 1 0.886 0.003 . 1 . . . . . 8 ALA HB3 . 27363 1 77 . 1 1 8 8 ALA CA C 13 51.593 0.004 . 1 . . . . . 8 ALA CA . 27363 1 78 . 1 1 8 8 ALA CB C 13 20.601 0.002 . 1 . . . . . 8 ALA CB . 27363 1 79 . 1 1 8 8 ALA N N 15 124.584 0.000 . 1 . . . . . 8 ALA N . 27363 1 80 . 1 1 9 9 LYS H H 1 10.310 0.003 . 1 . . . . . 9 LYS HN . 27363 1 81 . 1 1 9 9 LYS HA H 1 4.001 0.002 . 1 . . . . . 9 LYS HA . 27363 1 82 . 1 1 9 9 LYS HB2 H 1 1.900 0.001 . 2 . . . . . 9 LYS HB2 . 27363 1 83 . 1 1 9 9 LYS HB3 H 1 1.950 0.005 . 2 . . . . . 9 LYS HB3 . 27363 1 84 . 1 1 9 9 LYS HG2 H 1 1.591 0.002 . 2 . . . . . 9 LYS HG2 . 27363 1 85 . 1 1 9 9 LYS HD2 H 1 1.609 0.002 . 2 . . . . . 9 LYS HD2 . 27363 1 86 . 1 1 9 9 LYS HD3 H 1 1.863 0.001 . 2 . . . . . 9 LYS HD3 . 27363 1 87 . 1 1 9 9 LYS HE2 H 1 3.181 0.004 . 2 . . . . . 9 LYS HE2 . 27363 1 88 . 1 1 9 9 LYS CA C 13 59.043 0.044 . 1 . . . . . 9 LYS CA . 27363 1 89 . 1 1 9 9 LYS CB C 13 32.038 0.024 . 1 . . . . . 9 LYS CB . 27363 1 90 . 1 1 9 9 LYS CG C 13 24.692 0.009 . 1 . . . . . 9 LYS CG . 27363 1 91 . 1 1 9 9 LYS CD C 13 29.323 0.026 . 1 . . . . . 9 LYS CD . 27363 1 92 . 1 1 9 9 LYS CE C 13 42.139 0.004 . 1 . . . . . 9 LYS CE . 27363 1 93 . 1 1 9 9 LYS N N 15 125.481 0.000 . 1 . . . . . 9 LYS N . 27363 1 94 . 1 1 10 10 ASN H H 1 9.008 0.003 . 1 . . . . . 10 ASN HN . 27363 1 95 . 1 1 10 10 ASN HA H 1 4.266 0.004 . 1 . . . . . 10 ASN HA . 27363 1 96 . 1 1 10 10 ASN HB2 H 1 2.000 0.004 . 2 . . . . . 10 ASN HB2 . 27363 1 97 . 1 1 10 10 ASN HB3 H 1 2.133 0.004 . 2 . . . . . 10 ASN HB3 . 27363 1 98 . 1 1 10 10 ASN HD21 H 1 5.576 0.002 . 2 . . . . . 10 ASN HD21 . 27363 1 99 . 1 1 10 10 ASN HD22 H 1 0.905 0.006 . 2 . . . . . 10 ASN HD22 . 27363 1 100 . 1 1 10 10 ASN CA C 13 52.577 0.012 . 1 . . . . . 10 ASN CA . 27363 1 101 . 1 1 10 10 ASN CB C 13 34.541 0.018 . 1 . . . . . 10 ASN CB . 27363 1 102 . 1 1 10 10 ASN N N 15 113.585 0.000 . 1 . . . . . 10 ASN N . 27363 1 103 . 1 1 10 10 ASN ND2 N 15 108.416 0.019 . 1 . . . . . 10 ASN ND2 . 27363 1 104 . 1 1 11 11 GLY H H 1 7.002 0.004 . 1 . . . . . 11 GLY HN . 27363 1 105 . 1 1 11 11 GLY HA2 H 1 3.085 0.002 . 2 . . . . . 11 GLY HA1 . 27363 1 106 . 1 1 11 11 GLY HA3 H 1 3.478 0.005 . 2 . . . . . 11 GLY HA2 . 27363 1 107 . 1 1 11 11 GLY CA C 13 44.379 0.001 . 1 . . . . . 11 GLY CA . 27363 1 108 . 1 1 11 11 GLY N N 15 110.370 0.000 . 1 . . . . . 11 GLY N . 27363 1 109 . 1 1 12 12 ASP H H 1 7.995 0.003 . 1 . . . . . 12 ASP HN . 27363 1 110 . 1 1 12 12 ASP HA H 1 4.438 0.001 . 1 . . . . . 12 ASP HA . 27363 1 111 . 1 1 12 12 ASP HB2 H 1 2.254 0.003 . 2 . . . . . 12 ASP HB2 . 27363 1 112 . 1 1 12 12 ASP HB3 H 1 2.449 0.002 . 2 . . . . . 12 ASP HB3 . 27363 1 113 . 1 1 12 12 ASP CA C 13 55.450 0.006 . 1 . . . . . 12 ASP CA . 27363 1 114 . 1 1 12 12 ASP CB C 13 40.957 0.030 . 1 . . . . . 12 ASP CB . 27363 1 115 . 1 1 12 12 ASP N N 15 129.154 0.000 . 1 . . . . . 12 ASP N . 27363 1 116 . 1 1 13 13 VAL H H 1 8.680 0.004 . 1 . . . . . 13 VAL HN . 27363 1 117 . 1 1 13 13 VAL HA H 1 4.337 0.003 . 1 . . . . . 13 VAL HA . 27363 1 118 . 1 1 13 13 VAL HB H 1 2.466 0.002 . 1 . . . . . 13 VAL HB . 27363 1 119 . 1 1 13 13 VAL HG11 H 1 1.697 0.003 . 1 . . . . . 13 VAL QG1 . 27363 1 120 . 1 1 13 13 VAL HG12 H 1 1.697 0.003 . 1 . . . . . 13 VAL QG1 . 27363 1 121 . 1 1 13 13 VAL HG13 H 1 1.697 0.003 . 1 . . . . . 13 VAL QG1 . 27363 1 122 . 1 1 13 13 VAL HG21 H 1 -0.827 0.003 . 1 . . . . . 13 VAL QG2 . 27363 1 123 . 1 1 13 13 VAL HG22 H 1 -0.827 0.003 . 1 . . . . . 13 VAL QG2 . 27363 1 124 . 1 1 13 13 VAL HG23 H 1 -0.827 0.003 . 1 . . . . . 13 VAL QG2 . 27363 1 125 . 1 1 13 13 VAL CA C 13 60.722 0.013 . 1 . . . . . 13 VAL CA . 27363 1 126 . 1 1 13 13 VAL CB C 13 34.852 0.018 . 1 . . . . . 13 VAL CB . 27363 1 127 . 1 1 13 13 VAL CG1 C 13 21.142 0.010 . 2 . . . . . 13 VAL CG1 . 27363 1 128 . 1 1 13 13 VAL CG2 C 13 18.458 0.015 . 2 . . . . . 13 VAL CG2 . 27363 1 129 . 1 1 13 13 VAL N N 15 120.887 0.000 . 1 . . . . . 13 VAL N . 27363 1 130 . 1 1 14 14 LYS H H 1 8.912 0.003 . 1 . . . . . 14 LYS HN . 27363 1 131 . 1 1 14 14 LYS HA H 1 4.711 0.002 . 1 . . . . . 14 LYS HA . 27363 1 132 . 1 1 14 14 LYS HB2 H 1 1.815 0.005 . 2 . . . . . 14 LYS HB2 . 27363 1 133 . 1 1 14 14 LYS HG2 H 1 1.360 0.009 . 2 . . . . . 14 LYS HG2 . 27363 1 134 . 1 1 14 14 LYS HG3 H 1 1.262 0.001 . 2 . . . . . 14 LYS HG3 . 27363 1 135 . 1 1 14 14 LYS HD2 H 1 1.616 0.001 . 2 . . . . . 14 LYS HD2 . 27363 1 136 . 1 1 14 14 LYS HD3 H 1 1.565 0.000 . 2 . . . . . 14 LYS HD3 . 27363 1 137 . 1 1 14 14 LYS HE2 H 1 2.872 0.003 . 2 . . . . . 14 LYS HE2 . 27363 1 138 . 1 1 14 14 LYS CA C 13 55.857 0.006 . 1 . . . . . 14 LYS CA . 27363 1 139 . 1 1 14 14 LYS CB C 13 31.906 0.055 . 1 . . . . . 14 LYS CB . 27363 1 140 . 1 1 14 14 LYS CG C 13 24.700 0.008 . 1 . . . . . 14 LYS CG . 27363 1 141 . 1 1 14 14 LYS CD C 13 28.699 0.008 . 1 . . . . . 14 LYS CD . 27363 1 142 . 1 1 14 14 LYS CE C 13 41.863 0.043 . 1 . . . . . 14 LYS CE . 27363 1 143 . 1 1 14 14 LYS N N 15 128.887 0.000 . 1 . . . . . 14 LYS N . 27363 1 144 . 1 1 15 15 PHE H H 1 9.252 0.004 . 1 . . . . . 15 PHE HN . 27363 1 145 . 1 1 15 15 PHE HA H 1 5.695 0.003 . 1 . . . . . 15 PHE HA . 27363 1 146 . 1 1 15 15 PHE HB2 H 1 2.796 0.001 . 2 . . . . . 15 PHE HB2 . 27363 1 147 . 1 1 15 15 PHE HB3 H 1 3.514 0.001 . 2 . . . . . 15 PHE HB3 . 27363 1 148 . 1 1 15 15 PHE HD1 H 1 6.405 0.002 . 3 . . . . . 15 PHE HD1 . 27363 1 149 . 1 1 15 15 PHE HD2 H 1 6.457 0.002 . 3 . . . . . 15 PHE HD2 . 27363 1 150 . 1 1 15 15 PHE HE1 H 1 5.752 0.001 . 3 . . . . . 15 PHE HE1 . 27363 1 151 . 1 1 15 15 PHE HE2 H 1 6.173 0.002 . 3 . . . . . 15 PHE HE2 . 27363 1 152 . 1 1 15 15 PHE HZ H 1 2.210 0.002 . 1 . . . . . 15 PHE HZ . 27363 1 153 . 1 1 15 15 PHE CA C 13 51.622 0.020 . 1 . . . . . 15 PHE CA . 27363 1 154 . 1 1 15 15 PHE CB C 13 43.166 0.004 . 1 . . . . . 15 PHE CB . 27363 1 155 . 1 1 15 15 PHE N N 15 125.818 0.000 . 1 . . . . . 15 PHE N . 27363 1 156 . 1 1 16 16 PRO HA H 1 4.137 0.003 . 1 . . . . . 16 PRO HA . 27363 1 157 . 1 1 16 16 PRO HB2 H 1 1.602 0.001 . 2 . . . . . 16 PRO HB2 . 27363 1 158 . 1 1 16 16 PRO HB3 H 1 1.770 0.006 . 2 . . . . . 16 PRO HB3 . 27363 1 159 . 1 1 16 16 PRO HG2 H 1 0.665 0.004 . 2 . . . . . 16 PRO HG2 . 27363 1 160 . 1 1 16 16 PRO HG3 H 1 1.984 0.005 . 2 . . . . . 16 PRO HG3 . 27363 1 161 . 1 1 16 16 PRO HD2 H 1 2.863 0.004 . 2 . . . . . 16 PRO HD2 . 27363 1 162 . 1 1 16 16 PRO HD3 H 1 4.271 0.003 . 2 . . . . . 16 PRO HD3 . 27363 1 163 . 1 1 16 16 PRO CA C 13 60.859 0.012 . 1 . . . . . 16 PRO CA . 27363 1 164 . 1 1 16 16 PRO CB C 13 28.142 0.015 . 1 . . . . . 16 PRO CB . 27363 1 165 . 1 1 16 16 PRO CG C 13 26.564 0.018 . 1 . . . . . 16 PRO CG . 27363 1 166 . 1 1 16 16 PRO CD C 13 50.852 0.038 . 1 . . . . . 16 PRO CD . 27363 1 167 . 1 1 17 17 HIS H H 1 6.458 0.004 . 1 . . . . . 17 HIS HN . 27363 1 168 . 1 1 17 17 HIS HA H 1 1.060 0.003 . 1 . . . . . 17 HIS HA . 27363 1 169 . 1 1 17 17 HIS HB2 H 1 0.641 0.005 . 2 . . . . . 17 HIS HB2 . 27363 1 170 . 1 1 17 17 HIS HB3 H 1 1.151 0.004 . 2 . . . . . 17 HIS HB3 . 27363 1 171 . 1 1 17 17 HIS HD1 H 1 8.651 0.005 . 1 . . . . . 17 HIS HD1 . 27363 1 172 . 1 1 17 17 HIS HD2 H 1 0.840 0.000 . 1 . . . . . 17 HIS HD2 . 27363 1 173 . 1 1 17 17 HIS HE1 H 1 1.357 0.001 . 1 . . . . . 17 HIS HE1 . 27363 1 174 . 1 1 17 17 HIS CA C 13 56.990 0.004 . 1 . . . . . 17 HIS CA . 27363 1 175 . 1 1 17 17 HIS CB C 13 28.402 0.020 . 1 . . . . . 17 HIS CB . 27363 1 176 . 1 1 17 17 HIS N N 15 132.696 0.000 . 1 . . . . . 17 HIS N . 27363 1 177 . 1 1 17 17 HIS ND1 N 15 166.154 0.000 . 1 . . . . . 17 HIS ND1 . 27363 1 178 . 1 1 18 18 LYS H H 1 7.342 0.003 . 1 . . . . . 18 LYS HN . 27363 1 179 . 1 1 18 18 LYS HA H 1 2.703 0.002 . 1 . . . . . 18 LYS HA . 27363 1 180 . 1 1 18 18 LYS HB2 H 1 0.977 0.003 . 2 . . . . . 18 LYS HB2 . 27363 1 181 . 1 1 18 18 LYS HB3 H 1 1.196 0.008 . 2 . . . . . 18 LYS HB3 . 27363 1 182 . 1 1 18 18 LYS HG2 H 1 0.740 0.001 . 2 . . . . . 18 LYS HG2 . 27363 1 183 . 1 1 18 18 LYS HD2 H 1 1.075 0.003 . 2 . . . . . 18 LYS HD2 . 27363 1 184 . 1 1 18 18 LYS HD3 H 1 1.167 0.003 . 2 . . . . . 18 LYS HD3 . 27363 1 185 . 1 1 18 18 LYS HE2 H 1 2.522 0.002 . 2 . . . . . 18 LYS HE2 . 27363 1 186 . 1 1 18 18 LYS CA C 13 58.364 0.005 . 1 . . . . . 18 LYS CA . 27363 1 187 . 1 1 18 18 LYS CB C 13 30.611 0.009 . 1 . . . . . 18 LYS CB . 27363 1 188 . 1 1 18 18 LYS CG C 13 23.971 0.007 . 1 . . . . . 18 LYS CG . 27363 1 189 . 1 1 18 18 LYS CD C 13 28.231 0.002 . 1 . . . . . 18 LYS CD . 27363 1 190 . 1 1 18 18 LYS CE C 13 41.765 0.007 . 1 . . . . . 18 LYS CE . 27363 1 191 . 1 1 18 18 LYS N N 15 119.068 0.000 . 1 . . . . . 18 LYS N . 27363 1 192 . 1 1 19 19 LYS H H 1 7.204 0.003 . 1 . . . . . 19 LYS HN . 27363 1 193 . 1 1 19 19 LYS HA H 1 3.447 0.001 . 1 . . . . . 19 LYS HA . 27363 1 194 . 1 1 19 19 LYS HB2 H 1 0.869 0.008 . 2 . . . . . 19 LYS HB2 . 27363 1 195 . 1 1 19 19 LYS HB3 H 1 1.218 0.005 . 2 . . . . . 19 LYS HB3 . 27363 1 196 . 1 1 19 19 LYS HG2 H 1 0.515 0.002 . 2 . . . . . 19 LYS HG2 . 27363 1 197 . 1 1 19 19 LYS HG3 H 1 0.891 0.002 . 2 . . . . . 19 LYS HG3 . 27363 1 198 . 1 1 19 19 LYS HD2 H 1 1.280 0.005 . 2 . . . . . 19 LYS HD2 . 27363 1 199 . 1 1 19 19 LYS HE2 H 1 2.700 0.002 . 2 . . . . . 19 LYS HE2 . 27363 1 200 . 1 1 19 19 LYS CA C 13 58.570 0.013 . 1 . . . . . 19 LYS CA . 27363 1 201 . 1 1 19 19 LYS CB C 13 31.077 0.010 . 1 . . . . . 19 LYS CB . 27363 1 202 . 1 1 19 19 LYS CG C 13 23.980 0.017 . 1 . . . . . 19 LYS CG . 27363 1 203 . 1 1 19 19 LYS CD C 13 28.918 0.004 . 1 . . . . . 19 LYS CD . 27363 1 204 . 1 1 19 19 LYS CE C 13 41.826 0.006 . 1 . . . . . 19 LYS CE . 27363 1 205 . 1 1 19 19 LYS N N 15 118.260 0.000 . 1 . . . . . 19 LYS N . 27363 1 206 . 1 1 20 20 HIS H H 1 6.227 0.004 . 1 . . . . . 20 HIS HN . 27363 1 207 . 1 1 20 20 HIS HA H 1 2.457 0.001 . 1 . . . . . 20 HIS HA . 27363 1 208 . 1 1 20 20 HIS HB2 H 1 1.118 0.004 . 2 . . . . . 20 HIS HB2 . 27363 1 209 . 1 1 20 20 HIS HB3 H 1 1.543 0.016 . 2 . . . . . 20 HIS HB3 . 27363 1 210 . 1 1 20 20 HIS HD1 H 1 7.962 0.004 . 1 . . . . . 20 HIS HD1 . 27363 1 211 . 1 1 20 20 HIS HD2 H 1 1.166 0.030 . 1 . . . . . 20 HIS HD2 . 27363 1 212 . 1 1 20 20 HIS HE1 H 1 1.303 0.001 . 1 . . . . . 20 HIS HE1 . 27363 1 213 . 1 1 20 20 HIS CA C 13 60.832 0.033 . 1 . . . . . 20 HIS CA . 27363 1 214 . 1 1 20 20 HIS CB C 13 26.520 0.030 . 1 . . . . . 20 HIS CB . 27363 1 215 . 1 1 20 20 HIS N N 15 113.997 0.000 . 1 . . . . . 20 HIS N . 27363 1 216 . 1 1 20 20 HIS ND1 N 15 162.709 0.000 . 1 . . . . . 20 HIS ND1 . 27363 1 217 . 1 1 21 21 GLN H H 1 7.338 0.003 . 1 . . . . . 21 GLN HN . 27363 1 218 . 1 1 21 21 GLN HA H 1 3.893 0.004 . 1 . . . . . 21 GLN HA . 27363 1 219 . 1 1 21 21 GLN HB2 H 1 1.506 0.002 . 2 . . . . . 21 GLN HB2 . 27363 1 220 . 1 1 21 21 GLN HB3 H 1 1.850 0.004 . 2 . . . . . 21 GLN HB3 . 27363 1 221 . 1 1 21 21 GLN HG2 H 1 0.304 0.003 . 2 . . . . . 21 GLN HG2 . 27363 1 222 . 1 1 21 21 GLN HG3 H 1 1.382 0.003 . 2 . . . . . 21 GLN HG3 . 27363 1 223 . 1 1 21 21 GLN HE21 H 1 4.727 0.001 . 2 . . . . . 21 GLN HE21 . 27363 1 224 . 1 1 21 21 GLN HE22 H 1 1.025 0.004 . 2 . . . . . 21 GLN HE22 . 27363 1 225 . 1 1 21 21 GLN CA C 13 59.432 0.003 . 1 . . . . . 21 GLN CA . 27363 1 226 . 1 1 21 21 GLN CB C 13 26.413 0.007 . 1 . . . . . 21 GLN CB . 27363 1 227 . 1 1 21 21 GLN CG C 13 32.077 0.005 . 1 . . . . . 21 GLN CG . 27363 1 228 . 1 1 21 21 GLN N N 15 119.189 0.000 . 1 . . . . . 21 GLN N . 27363 1 229 . 1 1 21 21 GLN NE2 N 15 105.042 0.000 . 1 . . . . . 21 GLN NE2 . 27363 1 230 . 1 1 22 22 GLN H H 1 7.071 0.003 . 1 . . . . . 22 GLN HN . 27363 1 231 . 1 1 22 22 GLN HA H 1 3.959 0.004 . 1 . . . . . 22 GLN HA . 27363 1 232 . 1 1 22 22 GLN HB2 H 1 1.921 0.005 . 2 . . . . . 22 GLN HB2 . 27363 1 233 . 1 1 22 22 GLN HB3 H 1 1.996 0.006 . 2 . . . . . 22 GLN HB3 . 27363 1 234 . 1 1 22 22 GLN HG2 H 1 2.132 0.001 . 2 . . . . . 22 GLN HG2 . 27363 1 235 . 1 1 22 22 GLN HG3 H 1 2.248 0.005 . 2 . . . . . 22 GLN HG3 . 27363 1 236 . 1 1 22 22 GLN HE21 H 1 7.251 0.004 . 2 . . . . . 22 GLN HE21 . 27363 1 237 . 1 1 22 22 GLN HE22 H 1 6.667 0.004 . 2 . . . . . 22 GLN HE22 . 27363 1 238 . 1 1 22 22 GLN CA C 13 58.188 0.003 . 1 . . . . . 22 GLN CA . 27363 1 239 . 1 1 22 22 GLN CB C 13 28.542 0.004 . 1 . . . . . 22 GLN CB . 27363 1 240 . 1 1 22 22 GLN CG C 13 33.647 0.007 . 1 . . . . . 22 GLN CG . 27363 1 241 . 1 1 22 22 GLN N N 15 116.569 0.000 . 1 . . . . . 22 GLN N . 27363 1 242 . 1 1 22 22 GLN NE2 N 15 111.239 0.005 . 1 . . . . . 22 GLN NE2 . 27363 1 243 . 1 1 23 23 VAL H H 1 8.067 0.003 . 1 . . . . . 23 VAL HN . 27363 1 244 . 1 1 23 23 VAL HA H 1 3.804 0.001 . 1 . . . . . 23 VAL HA . 27363 1 245 . 1 1 23 23 VAL HB H 1 1.593 0.003 . 1 . . . . . 23 VAL HB . 27363 1 246 . 1 1 23 23 VAL HG11 H 1 1.003 0.002 . 1 . . . . . 23 VAL QG1 . 27363 1 247 . 1 1 23 23 VAL HG12 H 1 1.003 0.002 . 1 . . . . . 23 VAL QG1 . 27363 1 248 . 1 1 23 23 VAL HG13 H 1 1.003 0.002 . 1 . . . . . 23 VAL QG1 . 27363 1 249 . 1 1 23 23 VAL HG21 H 1 0.726 0.002 . 1 . . . . . 23 VAL QG2 . 27363 1 250 . 1 1 23 23 VAL HG22 H 1 0.726 0.002 . 1 . . . . . 23 VAL QG2 . 27363 1 251 . 1 1 23 23 VAL HG23 H 1 0.726 0.002 . 1 . . . . . 23 VAL QG2 . 27363 1 252 . 1 1 23 23 VAL CA C 13 65.243 0.009 . 1 . . . . . 23 VAL CA . 27363 1 253 . 1 1 23 23 VAL CB C 13 32.834 0.008 . 1 . . . . . 23 VAL CB . 27363 1 254 . 1 1 23 23 VAL CG1 C 13 21.223 0.004 . 2 . . . . . 23 VAL CG1 . 27363 1 255 . 1 1 23 23 VAL CG2 C 13 21.967 0.005 . 2 . . . . . 23 VAL CG2 . 27363 1 256 . 1 1 23 23 VAL N N 15 117.778 0.000 . 1 . . . . . 23 VAL N . 27363 1 257 . 1 1 24 24 VAL H H 1 8.720 0.003 . 1 . . . . . 24 VAL HN . 27363 1 258 . 1 1 24 24 VAL HA H 1 4.179 0.001 . 1 . . . . . 24 VAL HA . 27363 1 259 . 1 1 24 24 VAL HB H 1 2.551 0.001 . 1 . . . . . 24 VAL HB . 27363 1 260 . 1 1 24 24 VAL HG11 H 1 1.618 0.001 . 1 . . . . . 24 VAL QG1 . 27363 1 261 . 1 1 24 24 VAL HG12 H 1 1.618 0.001 . 1 . . . . . 24 VAL QG1 . 27363 1 262 . 1 1 24 24 VAL HG13 H 1 1.618 0.001 . 1 . . . . . 24 VAL QG1 . 27363 1 263 . 1 1 24 24 VAL HG21 H 1 1.281 0.004 . 1 . . . . . 24 VAL QG2 . 27363 1 264 . 1 1 24 24 VAL HG22 H 1 1.281 0.004 . 1 . . . . . 24 VAL QG2 . 27363 1 265 . 1 1 24 24 VAL HG23 H 1 1.281 0.004 . 1 . . . . . 24 VAL QG2 . 27363 1 266 . 1 1 24 24 VAL CA C 13 65.386 0.004 . 1 . . . . . 24 VAL CA . 27363 1 267 . 1 1 24 24 VAL CB C 13 31.938 0.009 . 1 . . . . . 24 VAL CB . 27363 1 268 . 1 1 24 24 VAL CG1 C 13 22.820 0.013 . 2 . . . . . 24 VAL CG1 . 27363 1 269 . 1 1 24 24 VAL CG2 C 13 23.663 0.033 . 2 . . . . . 24 VAL CG2 . 27363 1 270 . 1 1 24 24 VAL N N 15 120.172 0.000 . 1 . . . . . 24 VAL N . 27363 1 271 . 1 1 25 25 GLY H H 1 7.260 0.003 . 1 . . . . . 25 GLY HN . 27363 1 272 . 1 1 25 25 GLY HA2 H 1 4.037 0.002 . 2 . . . . . 25 GLY HA1 . 27363 1 273 . 1 1 25 25 GLY HA3 H 1 4.238 0.003 . 2 . . . . . 25 GLY HA2 . 27363 1 274 . 1 1 25 25 GLY CA C 13 47.251 0.052 . 1 . . . . . 25 GLY CA . 27363 1 275 . 1 1 25 25 GLY N N 15 105.758 0.000 . 1 . . . . . 25 GLY N . 27363 1 276 . 1 1 26 26 ASN H H 1 7.693 0.004 . 1 . . . . . 26 ASN HN . 27363 1 277 . 1 1 26 26 ASN HA H 1 5.155 0.003 . 1 . . . . . 26 ASN HA . 27363 1 278 . 1 1 26 26 ASN HB2 H 1 3.047 0.006 . 2 . . . . . 26 ASN HB2 . 27363 1 279 . 1 1 26 26 ASN HB3 H 1 3.195 0.006 . 2 . . . . . 26 ASN HB3 . 27363 1 280 . 1 1 26 26 ASN HD21 H 1 7.866 0.004 . 2 . . . . . 26 ASN HD21 . 27363 1 281 . 1 1 26 26 ASN HD22 H 1 7.036 0.004 . 2 . . . . . 26 ASN HD22 . 27363 1 282 . 1 1 26 26 ASN CA C 13 52.946 0.007 . 1 . . . . . 26 ASN CA . 27363 1 283 . 1 1 26 26 ASN CB C 13 39.524 0.006 . 1 . . . . . 26 ASN CB . 27363 1 284 . 1 1 26 26 ASN N N 15 116.871 0.000 . 1 . . . . . 26 ASN N . 27363 1 285 . 1 1 26 26 ASN ND2 N 15 111.739 0.008 . 1 . . . . . 26 ASN ND2 . 27363 1 286 . 1 1 27 27 CYS H H 1 8.967 0.004 . 1 . . . . . 27 CYS HN . 27363 1 287 . 1 1 27 27 CYS HA H 1 5.217 0.003 . 1 . . . . . 27 CYS HA . 27363 1 288 . 1 1 27 27 CYS HB2 H 1 2.488 0.005 . 2 . . . . . 27 CYS HB2 . 27363 1 289 . 1 1 27 27 CYS HB3 H 1 2.599 0.007 . 2 . . . . . 27 CYS HB3 . 27363 1 290 . 1 1 27 27 CYS CA C 13 57.213 0.008 . 1 . . . . . 27 CYS CA . 27363 1 291 . 1 1 27 27 CYS CB C 13 33.826 0.168 . 1 . . . . . 27 CYS CB . 27363 1 292 . 1 1 27 27 CYS N N 15 122.592 0.000 . 1 . . . . . 27 CYS N . 27363 1 293 . 1 1 28 28 LYS H H 1 7.890 0.003 . 1 . . . . . 28 LYS HN . 27363 1 294 . 1 1 28 28 LYS HA H 1 3.662 0.002 . 1 . . . . . 28 LYS HA . 27363 1 295 . 1 1 28 28 LYS HB2 H 1 1.737 0.003 . 2 . . . . . 28 LYS HB2 . 27363 1 296 . 1 1 28 28 LYS HG2 H 1 1.329 0.000 . 2 . . . . . 28 LYS HG2 . 27363 1 297 . 1 1 28 28 LYS HG3 H 1 1.398 0.002 . 2 . . . . . 28 LYS HG3 . 27363 1 298 . 1 1 28 28 LYS HD2 H 1 1.615 0.005 . 2 . . . . . 28 LYS HD2 . 27363 1 299 . 1 1 28 28 LYS HE2 H 1 2.918 0.002 . 2 . . . . . 28 LYS HE2 . 27363 1 300 . 1 1 28 28 LYS CA C 13 57.006 0.016 . 1 . . . . . 28 LYS CA . 27363 1 301 . 1 1 28 28 LYS CB C 13 32.023 0.004 . 1 . . . . . 28 LYS CB . 27363 1 302 . 1 1 28 28 LYS CG C 13 25.160 0.002 . 1 . . . . . 28 LYS CG . 27363 1 303 . 1 1 28 28 LYS CD C 13 28.987 0.005 . 1 . . . . . 28 LYS CD . 27363 1 304 . 1 1 28 28 LYS CE C 13 42.011 0.005 . 1 . . . . . 28 LYS CE . 27363 1 305 . 1 1 28 28 LYS N N 15 114.918 0.000 . 1 . . . . . 28 LYS N . 27363 1 306 . 1 1 29 29 LYS H H 1 7.486 0.003 . 1 . . . . . 29 LYS HN . 27363 1 307 . 1 1 29 29 LYS HA H 1 4.136 0.001 . 1 . . . . . 29 LYS HA . 27363 1 308 . 1 1 29 29 LYS HB2 H 1 2.241 0.003 . 2 . . . . . 29 LYS HB2 . 27363 1 309 . 1 1 29 29 LYS HG2 H 1 1.881 0.003 . 2 . . . . . 29 LYS HG2 . 27363 1 310 . 1 1 29 29 LYS HD2 H 1 2.002 0.000 . 2 . . . . . 29 LYS HD2 . 27363 1 311 . 1 1 29 29 LYS HD3 H 1 2.073 0.005 . 2 . . . . . 29 LYS HD3 . 27363 1 312 . 1 1 29 29 LYS HE2 H 1 3.346 0.000 . 2 . . . . . 29 LYS HE2 . 27363 1 313 . 1 1 29 29 LYS CA C 13 58.012 0.017 . 1 . . . . . 29 LYS CA . 27363 1 314 . 1 1 29 29 LYS CB C 13 32.124 0.019 . 1 . . . . . 29 LYS CB . 27363 1 315 . 1 1 29 29 LYS CG C 13 25.349 0.002 . 1 . . . . . 29 LYS CG . 27363 1 316 . 1 1 29 29 LYS CD C 13 28.514 0.012 . 1 . . . . . 29 LYS CD . 27363 1 317 . 1 1 29 29 LYS CE C 13 42.674 0.005 . 1 . . . . . 29 LYS CE . 27363 1 318 . 1 1 29 29 LYS N N 15 117.611 0.000 . 1 . . . . . 29 LYS N . 27363 1 319 . 1 1 31 31 HIS H H 1 7.112 0.002 . 1 . . . . . 31 HIS HN . 27363 1 320 . 1 1 31 31 HIS HA H 1 3.137 0.002 . 1 . . . . . 31 HIS HA . 27363 1 321 . 1 1 31 31 HIS HB2 H 1 0.889 0.004 . 2 . . . . . 31 HIS HB2 . 27363 1 322 . 1 1 31 31 HIS HB3 H 1 0.995 0.004 . 2 . . . . . 31 HIS HB3 . 27363 1 323 . 1 1 31 31 HIS HD1 H 1 8.538 0.003 . 1 . . . . . 31 HIS HD1 . 27363 1 324 . 1 1 31 31 HIS HD2 H 1 0.605 0.000 . 1 . . . . . 31 HIS HD2 . 27363 1 325 . 1 1 31 31 HIS HE1 H 1 1.431 0.001 . 1 . . . . . 31 HIS HE1 . 27363 1 326 . 1 1 31 31 HIS CA C 13 52.125 0.017 . 1 . . . . . 31 HIS CA . 27363 1 327 . 1 1 31 31 HIS CB C 13 25.205 0.031 . 1 . . . . . 31 HIS CB . 27363 1 328 . 1 1 31 31 HIS N N 15 116.861 0.000 . 1 . . . . . 31 HIS N . 27363 1 329 . 1 1 31 31 HIS ND1 N 15 163.937 0.000 . 1 . . . . . 31 HIS ND1 . 27363 1 330 . 1 1 32 32 GLU H H 1 8.242 0.003 . 1 . . . . . 32 GLU HN . 27363 1 331 . 1 1 32 32 GLU HA H 1 3.793 0.003 . 1 . . . . . 32 GLU HA . 27363 1 332 . 1 1 32 32 GLU HB2 H 1 1.824 0.002 . 2 . . . . . 32 GLU HB2 . 27363 1 333 . 1 1 32 32 GLU HB3 H 1 1.926 0.006 . 2 . . . . . 32 GLU HB3 . 27363 1 334 . 1 1 32 32 GLU HG2 H 1 2.145 0.004 . 2 . . . . . 32 GLU HG2 . 27363 1 335 . 1 1 32 32 GLU CA C 13 59.787 0.008 . 1 . . . . . 32 GLU CA . 27363 1 336 . 1 1 32 32 GLU CB C 13 29.920 0.001 . 1 . . . . . 32 GLU CB . 27363 1 337 . 1 1 32 32 GLU CG C 13 36.209 0.001 . 1 . . . . . 32 GLU CG . 27363 1 338 . 1 1 32 32 GLU N N 15 125.617 0.000 . 1 . . . . . 32 GLU N . 27363 1 339 . 1 1 33 33 LYS H H 1 8.238 0.002 . 1 . . . . . 33 LYS HN . 27363 1 340 . 1 1 33 33 LYS HA H 1 4.285 0.008 . 1 . . . . . 33 LYS HA . 27363 1 341 . 1 1 33 33 LYS HB2 H 1 1.434 0.003 . 2 . . . . . 33 LYS HB2 . 27363 1 342 . 1 1 33 33 LYS HB3 H 1 1.888 0.005 . 2 . . . . . 33 LYS HB3 . 27363 1 343 . 1 1 33 33 LYS HG2 H 1 1.315 0.003 . 2 . . . . . 33 LYS HG2 . 27363 1 344 . 1 1 33 33 LYS HG3 H 1 1.187 0.001 . 2 . . . . . 33 LYS HG3 . 27363 1 345 . 1 1 33 33 LYS HD2 H 1 1.537 0.001 . 2 . . . . . 33 LYS HD2 . 27363 1 346 . 1 1 33 33 LYS HE2 H 1 2.881 0.000 . 2 . . . . . 33 LYS HE2 . 27363 1 347 . 1 1 33 33 LYS CA C 13 54.931 0.009 . 1 . . . . . 33 LYS CA . 27363 1 348 . 1 1 33 33 LYS CB C 13 31.547 0.018 . 1 . . . . . 33 LYS CB . 27363 1 349 . 1 1 33 33 LYS CG C 13 25.048 0.009 . 1 . . . . . 33 LYS CG . 27363 1 350 . 1 1 33 33 LYS CD C 13 28.930 0.005 . 1 . . . . . 33 LYS CD . 27363 1 351 . 1 1 33 33 LYS CE C 13 42.328 0.002 . 1 . . . . . 33 LYS CE . 27363 1 352 . 1 1 33 33 LYS N N 15 115.329 0.000 . 1 . . . . . 33 LYS N . 27363 1 353 . 1 1 34 34 GLY H H 1 6.665 0.004 . 1 . . . . . 34 GLY HN . 27363 1 354 . 1 1 34 34 GLY HA2 H 1 3.392 0.003 . 2 . . . . . 34 GLY HA1 . 27363 1 355 . 1 1 34 34 GLY HA3 H 1 3.995 0.001 . 2 . . . . . 34 GLY HA2 . 27363 1 356 . 1 1 34 34 GLY CA C 13 43.176 0.041 . 1 . . . . . 34 GLY CA . 27363 1 357 . 1 1 34 34 GLY N N 15 107.279 0.000 . 1 . . . . . 34 GLY N . 27363 1 358 . 1 1 35 35 PRO HA H 1 0.679 0.001 . 1 . . . . . 35 PRO HA . 27363 1 359 . 1 1 35 35 PRO HB2 H 1 1.629 0.003 . 2 . . . . . 35 PRO HB2 . 27363 1 360 . 1 1 35 35 PRO HB3 H 1 1.740 0.007 . 2 . . . . . 35 PRO HB3 . 27363 1 361 . 1 1 35 35 PRO HG2 H 1 1.167 0.003 . 2 . . . . . 35 PRO HG2 . 27363 1 362 . 1 1 35 35 PRO HG3 H 1 2.075 0.003 . 2 . . . . . 35 PRO HG3 . 27363 1 363 . 1 1 35 35 PRO HD2 H 1 3.145 0.002 . 2 . . . . . 35 PRO HD2 . 27363 1 364 . 1 1 35 35 PRO HD3 H 1 3.218 0.007 . 2 . . . . . 35 PRO HD3 . 27363 1 365 . 1 1 35 35 PRO CA C 13 62.833 0.013 . 1 . . . . . 35 PRO CA . 27363 1 366 . 1 1 35 35 PRO CB C 13 32.685 0.008 . 1 . . . . . 35 PRO CB . 27363 1 367 . 1 1 35 35 PRO CG C 13 27.458 0.008 . 1 . . . . . 35 PRO CG . 27363 1 368 . 1 1 35 35 PRO CD C 13 49.743 0.029 . 1 . . . . . 35 PRO CD . 27363 1 369 . 1 1 36 36 GLY H H 1 3.820 0.005 . 1 . . . . . 36 GLY HN . 27363 1 370 . 1 1 36 36 GLY HA2 H 1 3.378 0.002 . 2 . . . . . 36 GLY HA1 . 27363 1 371 . 1 1 36 36 GLY HA3 H 1 4.046 0.005 . 2 . . . . . 36 GLY HA2 . 27363 1 372 . 1 1 36 36 GLY CA C 13 43.549 0.001 . 1 . . . . . 36 GLY CA . 27363 1 373 . 1 1 36 36 GLY N N 15 109.188 0.000 . 1 . . . . . 36 GLY N . 27363 1 374 . 1 1 37 37 LYS H H 1 7.945 0.002 . 1 . . . . . 37 LYS HN . 27363 1 375 . 1 1 37 37 LYS HA H 1 4.028 0.003 . 1 . . . . . 37 LYS HA . 27363 1 376 . 1 1 37 37 LYS HB2 H 1 1.659 0.008 . 2 . . . . . 37 LYS HB2 . 27363 1 377 . 1 1 37 37 LYS HB3 H 1 1.729 0.003 . 2 . . . . . 37 LYS HB3 . 27363 1 378 . 1 1 37 37 LYS HG2 H 1 1.639 0.004 . 2 . . . . . 37 LYS HG2 . 27363 1 379 . 1 1 37 37 LYS HD2 H 1 1.883 0.006 . 2 . . . . . 37 LYS HD2 . 27363 1 380 . 1 1 37 37 LYS HE2 H 1 3.211 0.002 . 2 . . . . . 37 LYS HE2 . 27363 1 381 . 1 1 37 37 LYS HE3 H 1 3.273 0.001 . 2 . . . . . 37 LYS HE3 . 27363 1 382 . 1 1 37 37 LYS CA C 13 56.391 0.026 . 1 . . . . . 37 LYS CA . 27363 1 383 . 1 1 37 37 LYS CB C 13 32.042 0.005 . 1 . . . . . 37 LYS CB . 27363 1 384 . 1 1 37 37 LYS CG C 13 24.745 0.010 . 1 . . . . . 37 LYS CG . 27363 1 385 . 1 1 37 37 LYS CD C 13 28.105 0.010 . 1 . . . . . 37 LYS CD . 27363 1 386 . 1 1 37 37 LYS CE C 13 42.200 0.003 . 1 . . . . . 37 LYS CE . 27363 1 387 . 1 1 37 37 LYS N N 15 116.778 0.000 . 1 . . . . . 37 LYS N . 27363 1 388 . 1 1 38 38 ILE H H 1 10.128 0.003 . 1 . . . . . 38 ILE HN . 27363 1 389 . 1 1 38 38 ILE HA H 1 3.500 0.003 . 1 . . . . . 38 ILE HA . 27363 1 390 . 1 1 38 38 ILE HB H 1 1.054 0.005 . 1 . . . . . 38 ILE HB . 27363 1 391 . 1 1 38 38 ILE HG12 H 1 -0.363 0.007 . 2 . . . . . 38 ILE HG12 . 27363 1 392 . 1 1 38 38 ILE HG13 H 1 0.466 0.004 . 2 . . . . . 38 ILE HG13 . 27363 1 393 . 1 1 38 38 ILE HG21 H 1 -0.041 0.003 . 1 . . . . . 38 ILE QG2 . 27363 1 394 . 1 1 38 38 ILE HG22 H 1 -0.041 0.003 . 1 . . . . . 38 ILE QG2 . 27363 1 395 . 1 1 38 38 ILE HG23 H 1 -0.041 0.003 . 1 . . . . . 38 ILE QG2 . 27363 1 396 . 1 1 38 38 ILE HD11 H 1 -0.939 0.004 . 1 . . . . . 38 ILE QD1 . 27363 1 397 . 1 1 38 38 ILE HD12 H 1 -0.939 0.004 . 1 . . . . . 38 ILE QD1 . 27363 1 398 . 1 1 38 38 ILE HD13 H 1 -0.939 0.004 . 1 . . . . . 38 ILE QD1 . 27363 1 399 . 1 1 38 38 ILE CA C 13 61.049 0.035 . 1 . . . . . 38 ILE CA . 27363 1 400 . 1 1 38 38 ILE CB C 13 39.605 0.005 . 1 . . . . . 38 ILE CB . 27363 1 401 . 1 1 38 38 ILE CG1 C 13 27.809 0.001 . 1 . . . . . 38 ILE CG1 . 27363 1 402 . 1 1 38 38 ILE CG2 C 13 14.964 0.016 . 1 . . . . . 38 ILE CG2 . 27363 1 403 . 1 1 38 38 ILE CD1 C 13 12.220 0.021 . 1 . . . . . 38 ILE CD1 . 27363 1 404 . 1 1 38 38 ILE N N 15 129.050 0.000 . 1 . . . . . 38 ILE N . 27363 1 405 . 1 1 39 39 GLU H H 1 8.610 0.004 . 1 . . . . . 39 GLU HN . 27363 1 406 . 1 1 39 39 GLU HA H 1 3.990 0.002 . 1 . . . . . 39 GLU HA . 27363 1 407 . 1 1 39 39 GLU HB2 H 1 1.860 0.002 . 2 . . . . . 39 GLU HB2 . 27363 1 408 . 1 1 39 39 GLU HG2 H 1 2.173 0.002 . 2 . . . . . 39 GLU HG2 . 27363 1 409 . 1 1 39 39 GLU CA C 13 58.026 0.007 . 1 . . . . . 39 GLU CA . 27363 1 410 . 1 1 39 39 GLU CB C 13 29.009 0.006 . 1 . . . . . 39 GLU CB . 27363 1 411 . 1 1 39 39 GLU CG C 13 36.047 0.012 . 1 . . . . . 39 GLU CG . 27363 1 412 . 1 1 39 39 GLU N N 15 131.458 0.000 . 1 . . . . . 39 GLU N . 27363 1 413 . 1 1 40 40 GLY H H 1 9.070 0.004 . 1 . . . . . 40 GLY HN . 27363 1 414 . 1 1 40 40 GLY HA2 H 1 3.794 0.002 . 2 . . . . . 40 GLY HA1 . 27363 1 415 . 1 1 40 40 GLY HA3 H 1 4.057 0.009 . 2 . . . . . 40 GLY HA2 . 27363 1 416 . 1 1 40 40 GLY CA C 13 45.210 0.011 . 1 . . . . . 40 GLY CA . 27363 1 417 . 1 1 40 40 GLY N N 15 113.184 0.000 . 1 . . . . . 40 GLY N . 27363 1 418 . 1 1 41 41 PHE H H 1 7.697 0.003 . 1 . . . . . 41 PHE HN . 27363 1 419 . 1 1 41 41 PHE HA H 1 3.450 0.003 . 1 . . . . . 41 PHE HA . 27363 1 420 . 1 1 41 41 PHE HB2 H 1 2.883 0.005 . 2 . . . . . 41 PHE HB2 . 27363 1 421 . 1 1 41 41 PHE HD2 H 1 6.807 0.000 . 3 . . . . . 41 PHE HD2 . 27363 1 422 . 1 1 41 41 PHE HE2 H 1 7.457 0.002 . 3 . . . . . 41 PHE HE2 . 27363 1 423 . 1 1 41 41 PHE HZ H 1 6.662 0.001 . 1 . . . . . 41 PHE HZ . 27363 1 424 . 1 1 41 41 PHE CA C 13 61.629 0.001 . 1 . . . . . 41 PHE CA . 27363 1 425 . 1 1 41 41 PHE CB C 13 39.500 0.003 . 1 . . . . . 41 PHE CB . 27363 1 426 . 1 1 41 41 PHE N N 15 120.551 0.000 . 1 . . . . . 41 PHE N . 27363 1 427 . 1 1 42 42 GLY H H 1 5.905 0.004 . 1 . . . . . 42 GLY HN . 27363 1 428 . 1 1 42 42 GLY HA2 H 1 3.946 0.003 . 2 . . . . . 42 GLY HA1 . 27363 1 429 . 1 1 42 42 GLY HA3 H 1 4.291 0.005 . 2 . . . . . 42 GLY HA2 . 27363 1 430 . 1 1 42 42 GLY CA C 13 44.427 0.035 . 1 . . . . . 42 GLY CA . 27363 1 431 . 1 1 42 42 GLY N N 15 115.063 0.000 . 1 . . . . . 42 GLY N . 27363 1 432 . 1 1 43 43 LYS H H 1 8.883 0.003 . 1 . . . . . 43 LYS HN . 27363 1 433 . 1 1 43 43 LYS HA H 1 2.656 0.003 . 1 . . . . . 43 LYS HA . 27363 1 434 . 1 1 43 43 LYS HB2 H 1 1.451 0.005 . 2 . . . . . 43 LYS HB2 . 27363 1 435 . 1 1 43 43 LYS HB3 H 1 1.979 0.007 . 2 . . . . . 43 LYS HB3 . 27363 1 436 . 1 1 43 43 LYS HG2 H 1 -1.286 0.003 . 2 . . . . . 43 LYS HG2 . 27363 1 437 . 1 1 43 43 LYS HG3 H 1 -0.689 0.004 . 2 . . . . . 43 LYS HG3 . 27363 1 438 . 1 1 43 43 LYS HD2 H 1 1.312 0.003 . 2 . . . . . 43 LYS HD2 . 27363 1 439 . 1 1 43 43 LYS HE2 H 1 2.236 0.004 . 2 . . . . . 43 LYS HE2 . 27363 1 440 . 1 1 43 43 LYS HE3 H 1 2.342 0.004 . 2 . . . . . 43 LYS HE3 . 27363 1 441 . 1 1 43 43 LYS CA C 13 59.420 0.016 . 1 . . . . . 43 LYS CA . 27363 1 442 . 1 1 43 43 LYS CB C 13 33.487 0.008 . 1 . . . . . 43 LYS CB . 27363 1 443 . 1 1 43 43 LYS CG C 13 22.758 0.020 . 1 . . . . . 43 LYS CG . 27363 1 444 . 1 1 43 43 LYS CD C 13 29.507 0.007 . 1 . . . . . 43 LYS CD . 27363 1 445 . 1 1 43 43 LYS CE C 13 41.928 0.016 . 1 . . . . . 43 LYS CE . 27363 1 446 . 1 1 43 43 LYS N N 15 122.592 0.000 . 1 . . . . . 43 LYS N . 27363 1 447 . 1 1 44 44 ASP H H 1 7.767 0.003 . 1 . . . . . 44 ASP HN . 27363 1 448 . 1 1 44 44 ASP HA H 1 3.469 0.001 . 1 . . . . . 44 ASP HA . 27363 1 449 . 1 1 44 44 ASP HB2 H 1 2.307 0.002 . 2 . . . . . 44 ASP HB2 . 27363 1 450 . 1 1 44 44 ASP CA C 13 57.261 0.005 . 1 . . . . . 44 ASP CA . 27363 1 451 . 1 1 44 44 ASP CB C 13 39.554 0.006 . 1 . . . . . 44 ASP CB . 27363 1 452 . 1 1 44 44 ASP N N 15 115.984 0.000 . 1 . . . . . 44 ASP N . 27363 1 453 . 1 1 45 45 TRP H H 1 8.328 0.003 . 1 . . . . . 45 TRP HN . 27363 1 454 . 1 1 45 45 TRP HA H 1 3.774 0.001 . 1 . . . . . 45 TRP HA . 27363 1 455 . 1 1 45 45 TRP HB2 H 1 2.973 0.004 . 2 . . . . . 45 TRP HB2 . 27363 1 456 . 1 1 45 45 TRP HB3 H 1 3.263 0.003 . 2 . . . . . 45 TRP HB3 . 27363 1 457 . 1 1 45 45 TRP HD1 H 1 7.207 0.001 . 1 . . . . . 45 TRP HD1 . 27363 1 458 . 1 1 45 45 TRP HE1 H 1 10.215 0.004 . 1 . . . . . 45 TRP HE1 . 27363 1 459 . 1 1 45 45 TRP HZ2 H 1 7.789 0.002 . 2 . . . . . 45 TRP HZ2 . 27363 1 460 . 1 1 45 45 TRP CA C 13 62.028 0.007 . 1 . . . . . 45 TRP CA . 27363 1 461 . 1 1 45 45 TRP CB C 13 31.906 0.008 . 1 . . . . . 45 TRP CB . 27363 1 462 . 1 1 45 45 TRP N N 15 121.377 0.000 . 1 . . . . . 45 TRP N . 27363 1 463 . 1 1 45 45 TRP NE1 N 15 130.877 0.000 . 1 . . . . . 45 TRP NE1 . 27363 1 464 . 1 1 46 46 ALA H H 1 8.544 0.004 . 1 . . . . . 46 ALA HN . 27363 1 465 . 1 1 46 46 ALA HA H 1 4.780 0.001 . 1 . . . . . 46 ALA HA . 27363 1 466 . 1 1 46 46 ALA HB1 H 1 1.266 0.002 . 1 . . . . . 46 ALA HB1 . 27363 1 467 . 1 1 46 46 ALA HB2 H 1 1.266 0.002 . 1 . . . . . 46 ALA HB2 . 27363 1 468 . 1 1 46 46 ALA HB3 H 1 1.266 0.002 . 1 . . . . . 46 ALA HB3 . 27363 1 469 . 1 1 46 46 ALA CA C 13 55.100 0.018 . 1 . . . . . 46 ALA CA . 27363 1 470 . 1 1 46 46 ALA CB C 13 19.199 0.057 . 1 . . . . . 46 ALA CB . 27363 1 471 . 1 1 46 46 ALA N N 15 121.809 0.000 . 1 . . . . . 46 ALA N . 27363 1 472 . 1 1 47 47 HIS H H 1 7.587 0.003 . 1 . . . . . 47 HIS HN . 27363 1 473 . 1 1 47 47 HIS HA H 1 2.576 0.000 . 1 . . . . . 47 HIS HA . 27363 1 474 . 1 1 47 47 HIS HB2 H 1 1.448 0.009 . 2 . . . . . 47 HIS HB2 . 27363 1 475 . 1 1 47 47 HIS HB3 H 1 1.576 0.002 . 2 . . . . . 47 HIS HB3 . 27363 1 476 . 1 1 47 47 HIS HD1 H 1 9.616 0.000 . 1 . . . . . 47 HIS HD1 . 27363 1 477 . 1 1 47 47 HIS HD2 H 1 0.750 0.005 . 1 . . . . . 47 HIS HD2 . 27363 1 478 . 1 1 47 47 HIS HE1 H 1 1.192 0.001 . 1 . . . . . 47 HIS HE1 . 27363 1 479 . 1 1 47 47 HIS CA C 13 55.521 0.011 . 1 . . . . . 47 HIS CA . 27363 1 480 . 1 1 47 47 HIS CB C 13 26.375 0.013 . 1 . . . . . 47 HIS CB . 27363 1 481 . 1 1 47 47 HIS N N 15 117.076 0.000 . 1 . . . . . 47 HIS N . 27363 1 482 . 1 1 47 47 HIS ND1 N 15 165.678 0.000 . 1 . . . . . 47 HIS ND1 . 27363 1 483 . 1 1 48 48 LYS H H 1 6.948 0.003 . 1 . . . . . 48 LYS HN . 27363 1 484 . 1 1 48 48 LYS HA H 1 3.698 0.003 . 1 . . . . . 48 LYS HA . 27363 1 485 . 1 1 48 48 LYS HB2 H 1 1.463 0.003 . 2 . . . . . 48 LYS HB2 . 27363 1 486 . 1 1 48 48 LYS HG2 H 1 0.960 0.003 . 2 . . . . . 48 LYS HG2 . 27363 1 487 . 1 1 48 48 LYS HG3 H 1 1.099 0.003 . 2 . . . . . 48 LYS HG3 . 27363 1 488 . 1 1 48 48 LYS HD2 H 1 1.317 0.007 . 2 . . . . . 48 LYS HD2 . 27363 1 489 . 1 1 48 48 LYS HD3 H 1 1.395 0.005 . 2 . . . . . 48 LYS HD3 . 27363 1 490 . 1 1 48 48 LYS HE2 H 1 2.695 0.001 . 2 . . . . . 48 LYS HE2 . 27363 1 491 . 1 1 48 48 LYS CA C 13 58.590 0.004 . 1 . . . . . 48 LYS CA . 27363 1 492 . 1 1 48 48 LYS CB C 13 32.766 0.008 . 1 . . . . . 48 LYS CB . 27363 1 493 . 1 1 48 48 LYS CG C 13 24.499 0.010 . 1 . . . . . 48 LYS CG . 27363 1 494 . 1 1 48 48 LYS CD C 13 29.021 0.006 . 1 . . . . . 48 LYS CD . 27363 1 495 . 1 1 48 48 LYS CE C 13 41.928 0.005 . 1 . . . . . 48 LYS CE . 27363 1 496 . 1 1 48 48 LYS N N 15 117.327 0.000 . 1 . . . . . 48 LYS N . 27363 1 497 . 1 1 49 49 THR H H 1 8.306 0.003 . 1 . . . . . 49 THR HN . 27363 1 498 . 1 1 49 49 THR HA H 1 3.691 0.001 . 1 . . . . . 49 THR HA . 27363 1 499 . 1 1 49 49 THR HB H 1 3.270 0.003 . 1 . . . . . 49 THR HB . 27363 1 500 . 1 1 49 49 THR HG21 H 1 1.265 0.003 . 1 . . . . . 49 THR QG2 . 27363 1 501 . 1 1 49 49 THR HG22 H 1 1.265 0.003 . 1 . . . . . 49 THR QG2 . 27363 1 502 . 1 1 49 49 THR HG23 H 1 1.265 0.003 . 1 . . . . . 49 THR QG2 . 27363 1 503 . 1 1 49 49 THR CA C 13 66.687 0.010 . 1 . . . . . 49 THR CA . 27363 1 504 . 1 1 49 49 THR CB C 13 69.329 0.033 . 1 . . . . . 49 THR CB . 27363 1 505 . 1 1 49 49 THR CG2 C 13 21.512 0.003 . 1 . . . . . 49 THR CG2 . 27363 1 506 . 1 1 49 49 THR N N 15 115.876 0.000 . 1 . . . . . 49 THR N . 27363 1 507 . 1 1 50 50 CYS H H 1 8.359 0.004 . 1 . . . . . 50 CYS HN . 27363 1 508 . 1 1 50 50 CYS HA H 1 4.374 0.002 . 1 . . . . . 50 CYS HA . 27363 1 509 . 1 1 50 50 CYS HB2 H 1 3.181 0.002 . 2 . . . . . 50 CYS HB2 . 27363 1 510 . 1 1 50 50 CYS HB3 H 1 2.411 0.003 . 2 . . . . . 50 CYS HB3 . 27363 1 511 . 1 1 50 50 CYS CA C 13 59.469 0.020 . 1 . . . . . 50 CYS CA . 27363 1 512 . 1 1 50 50 CYS CB C 13 35.468 0.038 . 1 . . . . . 50 CYS CB . 27363 1 513 . 1 1 50 50 CYS N N 15 121.681 0.000 . 1 . . . . . 50 CYS N . 27363 1 514 . 1 1 51 51 LYS H H 1 5.935 0.003 . 1 . . . . . 51 LYS HN . 27363 1 515 . 1 1 51 51 LYS HA H 1 2.776 0.001 . 1 . . . . . 51 LYS HA . 27363 1 516 . 1 1 51 51 LYS HB2 H 1 1.118 0.001 . 2 . . . . . 51 LYS HB2 . 27363 1 517 . 1 1 51 51 LYS HB3 H 1 1.565 0.006 . 2 . . . . . 51 LYS HB3 . 27363 1 518 . 1 1 51 51 LYS HG2 H 1 1.007 0.008 . 2 . . . . . 51 LYS HG2 . 27363 1 519 . 1 1 51 51 LYS HD2 H 1 0.905 0.002 . 2 . . . . . 51 LYS HD2 . 27363 1 520 . 1 1 51 51 LYS HD3 H 1 1.202 0.001 . 2 . . . . . 51 LYS HD3 . 27363 1 521 . 1 1 51 51 LYS HE2 H 1 2.526 0.002 . 2 . . . . . 51 LYS HE2 . 27363 1 522 . 1 1 51 51 LYS CA C 13 59.004 0.016 . 1 . . . . . 51 LYS CA . 27363 1 523 . 1 1 51 51 LYS CB C 13 31.102 0.005 . 1 . . . . . 51 LYS CB . 27363 1 524 . 1 1 51 51 LYS CG C 13 25.353 0.009 . 1 . . . . . 51 LYS CG . 27363 1 525 . 1 1 51 51 LYS CD C 13 29.285 0.016 . 1 . . . . . 51 LYS CD . 27363 1 526 . 1 1 51 51 LYS CE C 13 41.095 0.025 . 1 . . . . . 51 LYS CE . 27363 1 527 . 1 1 51 51 LYS N N 15 112.622 0.000 . 1 . . . . . 51 LYS N . 27363 1 528 . 1 1 52 52 GLY H H 1 6.154 0.005 . 1 . . . . . 52 GLY HN . 27363 1 529 . 1 1 52 52 GLY HA2 H 1 3.510 0.004 . 2 . . . . . 52 GLY HA1 . 27363 1 530 . 1 1 52 52 GLY HA3 H 1 3.704 0.004 . 2 . . . . . 52 GLY HA2 . 27363 1 531 . 1 1 52 52 GLY CA C 13 46.880 0.008 . 1 . . . . . 52 GLY CA . 27363 1 532 . 1 1 52 52 GLY N N 15 101.351 0.000 . 1 . . . . . 52 GLY N . 27363 1 533 . 1 1 54 54 HIS H H 1 6.120 0.003 . 1 . . . . . 54 HIS HN . 27363 1 534 . 1 1 54 54 HIS HA H 1 3.727 0.003 . 1 . . . . . 54 HIS HA . 27363 1 535 . 1 1 54 54 HIS HB2 H 1 1.480 0.001 . 2 . . . . . 54 HIS HB2 . 27363 1 536 . 1 1 54 54 HIS HB3 H 1 1.517 0.003 . 2 . . . . . 54 HIS HB3 . 27363 1 537 . 1 1 54 54 HIS HD1 H 1 9.616 0.003 . 1 . . . . . 54 HIS HD1 . 27363 1 538 . 1 1 54 54 HIS HD2 H 1 1.127 0.002 . 1 . . . . . 54 HIS HD2 . 27363 1 539 . 1 1 54 54 HIS HE1 H 1 1.619 0.002 . 1 . . . . . 54 HIS HE1 . 27363 1 540 . 1 1 54 54 HIS CA C 13 55.673 0.010 . 1 . . . . . 54 HIS CA . 27363 1 541 . 1 1 54 54 HIS CB C 13 27.856 0.018 . 1 . . . . . 54 HIS CB . 27363 1 542 . 1 1 54 54 HIS N N 15 117.344 0.000 . 1 . . . . . 54 HIS N . 27363 1 543 . 1 1 54 54 HIS ND1 N 15 165.689 0.000 . 1 . . . . . 54 HIS ND1 . 27363 1 544 . 1 1 55 55 GLU H H 1 7.912 0.003 . 1 . . . . . 55 GLU HN . 27363 1 545 . 1 1 55 55 GLU HA H 1 3.707 0.004 . 1 . . . . . 55 GLU HA . 27363 1 546 . 1 1 55 55 GLU HB2 H 1 1.825 0.002 . 2 . . . . . 55 GLU HB2 . 27363 1 547 . 1 1 55 55 GLU HB3 H 1 1.901 0.000 . 2 . . . . . 55 GLU HB3 . 27363 1 548 . 1 1 55 55 GLU HG2 H 1 2.013 0.005 . 2 . . . . . 55 GLU HG2 . 27363 1 549 . 1 1 55 55 GLU HG3 H 1 2.170 0.004 . 2 . . . . . 55 GLU HG3 . 27363 1 550 . 1 1 55 55 GLU CA C 13 59.136 0.004 . 1 . . . . . 55 GLU CA . 27363 1 551 . 1 1 55 55 GLU CB C 13 29.480 0.002 . 1 . . . . . 55 GLU CB . 27363 1 552 . 1 1 55 55 GLU CG C 13 36.754 0.004 . 1 . . . . . 55 GLU CG . 27363 1 553 . 1 1 55 55 GLU N N 15 117.645 0.000 . 1 . . . . . 55 GLU N . 27363 1 554 . 1 1 56 56 GLU H H 1 7.658 0.004 . 1 . . . . . 56 GLU HN . 27363 1 555 . 1 1 56 56 GLU HA H 1 4.040 0.001 . 1 . . . . . 56 GLU HA . 27363 1 556 . 1 1 56 56 GLU HB2 H 1 2.205 0.003 . 2 . . . . . 56 GLU HB2 . 27363 1 557 . 1 1 56 56 GLU HG2 H 1 2.318 0.006 . 2 . . . . . 56 GLU HG2 . 27363 1 558 . 1 1 56 56 GLU HG3 H 1 2.383 0.001 . 2 . . . . . 56 GLU HG3 . 27363 1 559 . 1 1 56 56 GLU CA C 13 59.307 0.009 . 1 . . . . . 56 GLU CA . 27363 1 560 . 1 1 56 56 GLU CB C 13 30.109 0.003 . 1 . . . . . 56 GLU CB . 27363 1 561 . 1 1 56 56 GLU CG C 13 36.177 0.013 . 1 . . . . . 56 GLU CG . 27363 1 562 . 1 1 56 56 GLU N N 15 120.756 0.000 . 1 . . . . . 56 GLU N . 27363 1 563 . 1 1 57 57 MET H H 1 8.954 0.003 . 1 . . . . . 57 MET HN . 27363 1 564 . 1 1 57 57 MET HA H 1 4.411 0.002 . 1 . . . . . 57 MET HA . 27363 1 565 . 1 1 57 57 MET HB2 H 1 2.245 0.001 . 2 . . . . . 57 MET HB2 . 27363 1 566 . 1 1 57 57 MET HB3 H 1 2.416 0.007 . 2 . . . . . 57 MET HB3 . 27363 1 567 . 1 1 57 57 MET HG2 H 1 2.996 0.002 . 2 . . . . . 57 MET HG2 . 27363 1 568 . 1 1 57 57 MET HG3 H 1 3.446 0.002 . 2 . . . . . 57 MET HG3 . 27363 1 569 . 1 1 57 57 MET HE1 H 1 2.636 0.002 . 1 . . . . . 57 MET HE1 . 27363 1 570 . 1 1 57 57 MET HE2 H 1 2.636 0.002 . 1 . . . . . 57 MET HE2 . 27363 1 571 . 1 1 57 57 MET HE3 H 1 2.636 0.002 . 1 . . . . . 57 MET HE3 . 27363 1 572 . 1 1 57 57 MET CA C 13 56.876 0.013 . 1 . . . . . 57 MET CA . 27363 1 573 . 1 1 57 57 MET CB C 13 32.688 0.006 . 1 . . . . . 57 MET CB . 27363 1 574 . 1 1 57 57 MET CG C 13 34.393 0.032 . 1 . . . . . 57 MET CG . 27363 1 575 . 1 1 57 57 MET CE C 13 17.653 0.014 . 1 . . . . . 57 MET CE . 27363 1 576 . 1 1 57 57 MET N N 15 115.049 0.000 . 1 . . . . . 57 MET N . 27363 1 577 . 1 1 58 58 LYS H H 1 7.719 0.004 . 1 . . . . . 58 LYS HN . 27363 1 578 . 1 1 58 58 LYS HA H 1 3.748 0.004 . 1 . . . . . 58 LYS HA . 27363 1 579 . 1 1 58 58 LYS HB2 H 1 1.963 0.002 . 2 . . . . . 58 LYS HB2 . 27363 1 580 . 1 1 58 58 LYS HB3 H 1 2.184 0.002 . 2 . . . . . 58 LYS HB3 . 27363 1 581 . 1 1 58 58 LYS HG2 H 1 1.373 0.004 . 2 . . . . . 58 LYS HG2 . 27363 1 582 . 1 1 58 58 LYS HD2 H 1 1.668 0.000 . 2 . . . . . 58 LYS HD2 . 27363 1 583 . 1 1 58 58 LYS HD3 H 1 1.754 0.002 . 2 . . . . . 58 LYS HD3 . 27363 1 584 . 1 1 58 58 LYS HE2 H 1 3.059 0.001 . 2 . . . . . 58 LYS HE2 . 27363 1 585 . 1 1 58 58 LYS CA C 13 57.147 0.006 . 1 . . . . . 58 LYS CA . 27363 1 586 . 1 1 58 58 LYS CB C 13 28.842 0.004 . 1 . . . . . 58 LYS CB . 27363 1 587 . 1 1 58 58 LYS CG C 13 24.920 0.004 . 1 . . . . . 58 LYS CG . 27363 1 588 . 1 1 58 58 LYS CD C 13 29.093 0.012 . 1 . . . . . 58 LYS CD . 27363 1 589 . 1 1 58 58 LYS CE C 13 42.545 0.010 . 1 . . . . . 58 LYS CE . 27363 1 590 . 1 1 58 58 LYS N N 15 114.691 0.000 . 1 . . . . . 58 LYS N . 27363 1 591 . 1 1 59 59 LYS H H 1 7.635 0.003 . 1 . . . . . 59 LYS HN . 27363 1 592 . 1 1 59 59 LYS HA H 1 4.339 0.001 . 1 . . . . . 59 LYS HA . 27363 1 593 . 1 1 59 59 LYS HB2 H 1 1.699 0.007 . 2 . . . . . 59 LYS HB2 . 27363 1 594 . 1 1 59 59 LYS HB3 H 1 2.153 0.005 . 2 . . . . . 59 LYS HB3 . 27363 1 595 . 1 1 59 59 LYS HG2 H 1 1.685 0.002 . 2 . . . . . 59 LYS HG2 . 27363 1 596 . 1 1 59 59 LYS HD2 H 1 2.068 0.003 . 2 . . . . . 59 LYS HD2 . 27363 1 597 . 1 1 59 59 LYS HD3 H 1 2.139 0.004 . 2 . . . . . 59 LYS HD3 . 27363 1 598 . 1 1 59 59 LYS HE2 H 1 3.305 0.002 . 2 . . . . . 59 LYS HE2 . 27363 1 599 . 1 1 59 59 LYS CA C 13 55.532 0.002 . 1 . . . . . 59 LYS CA . 27363 1 600 . 1 1 59 59 LYS CB C 13 37.960 0.004 . 1 . . . . . 59 LYS CB . 27363 1 601 . 1 1 59 59 LYS CG C 13 25.190 0.038 . 1 . . . . . 59 LYS CG . 27363 1 602 . 1 1 59 59 LYS CD C 13 30.068 0.013 . 1 . . . . . 59 LYS CD . 27363 1 603 . 1 1 59 59 LYS CE C 13 42.674 0.011 . 1 . . . . . 59 LYS CE . 27363 1 604 . 1 1 59 59 LYS N N 15 118.744 0.000 . 1 . . . . . 59 LYS N . 27363 1 605 . 1 1 60 60 GLY H H 1 7.575 0.003 . 1 . . . . . 60 GLY HN . 27363 1 606 . 1 1 60 60 GLY HA2 H 1 1.168 0.003 . 2 . . . . . 60 GLY HA1 . 27363 1 607 . 1 1 60 60 GLY HA3 H 1 2.677 0.003 . 2 . . . . . 60 GLY HA2 . 27363 1 608 . 1 1 60 60 GLY CA C 13 42.591 0.002 . 1 . . . . . 60 GLY CA . 27363 1 609 . 1 1 60 60 GLY N N 15 103.281 0.000 . 1 . . . . . 60 GLY N . 27363 1 610 . 1 1 61 61 PRO HA H 1 4.153 0.006 . 1 . . . . . 61 PRO HA . 27363 1 611 . 1 1 61 61 PRO HB2 H 1 1.937 0.003 . 2 . . . . . 61 PRO HB2 . 27363 1 612 . 1 1 61 61 PRO HB3 H 1 2.073 0.005 . 2 . . . . . 61 PRO HB3 . 27363 1 613 . 1 1 61 61 PRO HG2 H 1 1.201 0.002 . 2 . . . . . 61 PRO HG2 . 27363 1 614 . 1 1 61 61 PRO HG3 H 1 2.032 0.003 . 2 . . . . . 61 PRO HG3 . 27363 1 615 . 1 1 61 61 PRO HD2 H 1 -0.461 0.003 . 2 . . . . . 61 PRO HD2 . 27363 1 616 . 1 1 61 61 PRO HD3 H 1 2.557 0.007 . 2 . . . . . 61 PRO HD3 . 27363 1 617 . 1 1 61 61 PRO CA C 13 62.736 0.013 . 1 . . . . . 61 PRO CA . 27363 1 618 . 1 1 61 61 PRO CB C 13 34.276 0.056 . 1 . . . . . 61 PRO CB . 27363 1 619 . 1 1 61 61 PRO CG C 13 29.311 0.006 . 1 . . . . . 61 PRO CG . 27363 1 620 . 1 1 61 61 PRO CD C 13 48.333 0.023 . 1 . . . . . 61 PRO CD . 27363 1 621 . 1 1 62 62 THR H H 1 8.724 0.005 . 1 . . . . . 62 THR HN . 27363 1 622 . 1 1 62 62 THR HA H 1 4.393 0.002 . 1 . . . . . 62 THR HA . 27363 1 623 . 1 1 62 62 THR HB H 1 4.197 0.002 . 1 . . . . . 62 THR HB . 27363 1 624 . 1 1 62 62 THR HG21 H 1 0.746 0.005 . 1 . . . . . 62 THR QG2 . 27363 1 625 . 1 1 62 62 THR HG22 H 1 0.746 0.005 . 1 . . . . . 62 THR QG2 . 27363 1 626 . 1 1 62 62 THR HG23 H 1 0.746 0.005 . 1 . . . . . 62 THR QG2 . 27363 1 627 . 1 1 62 62 THR CA C 13 62.004 0.012 . 1 . . . . . 62 THR CA . 27363 1 628 . 1 1 62 62 THR CB C 13 70.490 0.001 . 1 . . . . . 62 THR CB . 27363 1 629 . 1 1 62 62 THR CG2 C 13 22.159 0.002 . 1 . . . . . 62 THR CG2 . 27363 1 630 . 1 1 62 62 THR N N 15 110.717 0.000 . 1 . . . . . 62 THR N . 27363 1 631 . 1 1 63 63 LYS H H 1 8.326 0.003 . 1 . . . . . 63 LYS HN . 27363 1 632 . 1 1 63 63 LYS HA H 1 4.954 0.006 . 1 . . . . . 63 LYS HA . 27363 1 633 . 1 1 63 63 LYS HB2 H 1 1.855 0.001 . 2 . . . . . 63 LYS HB2 . 27363 1 634 . 1 1 63 63 LYS HB3 H 1 2.026 0.004 . 2 . . . . . 63 LYS HB3 . 27363 1 635 . 1 1 63 63 LYS HG2 H 1 1.570 0.003 . 2 . . . . . 63 LYS HG2 . 27363 1 636 . 1 1 63 63 LYS HG3 H 1 1.634 0.001 . 2 . . . . . 63 LYS HG3 . 27363 1 637 . 1 1 63 63 LYS HD2 H 1 1.761 0.000 . 2 . . . . . 63 LYS HD2 . 27363 1 638 . 1 1 63 63 LYS HE2 H 1 3.046 0.004 . 2 . . . . . 63 LYS HE2 . 27363 1 639 . 1 1 63 63 LYS CA C 13 56.097 0.026 . 1 . . . . . 63 LYS CA . 27363 1 640 . 1 1 63 63 LYS CB C 13 33.230 0.002 . 1 . . . . . 63 LYS CB . 27363 1 641 . 1 1 63 63 LYS CG C 13 24.910 0.004 . 1 . . . . . 63 LYS CG . 27363 1 642 . 1 1 63 63 LYS CD C 13 28.999 0.004 . 1 . . . . . 63 LYS CD . 27363 1 643 . 1 1 63 63 LYS CE C 13 42.092 0.007 . 1 . . . . . 63 LYS CE . 27363 1 644 . 1 1 63 63 LYS N N 15 124.369 0.000 . 1 . . . . . 63 LYS N . 27363 1 645 . 1 1 64 64 CYS H H 1 8.724 0.003 . 1 . . . . . 64 CYS HN . 27363 1 646 . 1 1 64 64 CYS HA H 1 4.930 0.001 . 1 . . . . . 64 CYS HA . 27363 1 647 . 1 1 64 64 CYS HB2 H 1 2.716 0.003 . 2 . . . . . 64 CYS HB2 . 27363 1 648 . 1 1 64 64 CYS HB3 H 1 2.804 0.006 . 2 . . . . . 64 CYS HB3 . 27363 1 649 . 1 1 64 64 CYS CA C 13 58.139 0.000 . 1 . . . . . 64 CYS CA . 27363 1 650 . 1 1 64 64 CYS CB C 13 33.559 0.001 . 1 . . . . . 64 CYS CB . 27363 1 651 . 1 1 64 64 CYS N N 15 118.606 0.000 . 1 . . . . . 64 CYS N . 27363 1 652 . 1 1 65 65 GLY H H 1 8.833 0.003 . 1 . . . . . 65 GLY HN . 27363 1 653 . 1 1 65 65 GLY HA2 H 1 3.525 0.004 . 2 . . . . . 65 GLY HA1 . 27363 1 654 . 1 1 65 65 GLY HA3 H 1 4.037 0.000 . 2 . . . . . 65 GLY HA2 . 27363 1 655 . 1 1 65 65 GLY CA C 13 45.258 0.058 . 1 . . . . . 65 GLY CA . 27363 1 656 . 1 1 65 65 GLY N N 15 102.324 0.000 . 1 . . . . . 65 GLY N . 27363 1 657 . 1 1 66 66 ASP H H 1 7.704 0.008 . 1 . . . . . 66 ASP HN . 27363 1 658 . 1 1 66 66 ASP HA H 1 4.675 0.002 . 1 . . . . . 66 ASP HA . 27363 1 659 . 1 1 66 66 ASP HB2 H 1 2.868 0.006 . 2 . . . . . 66 ASP HB2 . 27363 1 660 . 1 1 66 66 ASP CA C 13 55.306 0.010 . 1 . . . . . 66 ASP CA . 27363 1 661 . 1 1 66 66 ASP CB C 13 41.406 0.026 . 1 . . . . . 66 ASP CB . 27363 1 662 . 1 1 66 66 ASP N N 15 117.490 0.000 . 1 . . . . . 66 ASP N . 27363 1 663 . 1 1 68 68 HIS H H 1 6.984 0.006 . 1 . . . . . 68 HIS HN . 27363 1 664 . 1 1 68 68 HIS HA H 1 2.769 0.002 . 1 . . . . . 68 HIS HA . 27363 1 665 . 1 1 68 68 HIS HB2 H 1 1.013 0.005 . 2 . . . . . 68 HIS HB2 . 27363 1 666 . 1 1 68 68 HIS HB3 H 1 1.221 0.002 . 2 . . . . . 68 HIS HB3 . 27363 1 667 . 1 1 68 68 HIS HD1 H 1 8.840 0.003 . 1 . . . . . 68 HIS HD1 . 27363 1 668 . 1 1 68 68 HIS HD2 H 1 0.721 0.001 . 1 . . . . . 68 HIS HD2 . 27363 1 669 . 1 1 68 68 HIS HE1 H 1 0.896 0.001 . 1 . . . . . 68 HIS HE1 . 27363 1 670 . 1 1 68 68 HIS CA C 13 54.576 0.009 . 1 . . . . . 68 HIS CA . 27363 1 671 . 1 1 68 68 HIS CB C 13 26.090 0.003 . 1 . . . . . 68 HIS CB . 27363 1 672 . 1 1 68 68 HIS N N 15 117.890 0.000 . 1 . . . . . 68 HIS N . 27363 1 673 . 1 1 68 68 HIS ND1 N 15 166.343 0.000 . 1 . . . . . 68 HIS ND1 . 27363 1 674 . 1 1 69 69 LYS H H 1 7.310 0.004 . 1 . . . . . 69 LYS HN . 27363 1 675 . 1 1 69 69 LYS HA H 1 4.309 0.002 . 1 . . . . . 69 LYS HA . 27363 1 676 . 1 1 69 69 LYS HB2 H 1 1.663 0.005 . 2 . . . . . 69 LYS HB2 . 27363 1 677 . 1 1 69 69 LYS HG2 H 1 1.169 0.001 . 2 . . . . . 69 LYS HG2 . 27363 1 678 . 1 1 69 69 LYS HG3 H 1 1.238 0.004 . 2 . . . . . 69 LYS HG3 . 27363 1 679 . 1 1 69 69 LYS HD2 H 1 1.599 0.002 . 2 . . . . . 69 LYS HD2 . 27363 1 680 . 1 1 69 69 LYS HE2 H 1 2.985 0.000 . 2 . . . . . 69 LYS HE2 . 27363 1 681 . 1 1 69 69 LYS CA C 13 55.182 0.003 . 1 . . . . . 69 LYS CA . 27363 1 682 . 1 1 69 69 LYS CB C 13 33.562 0.017 . 1 . . . . . 69 LYS CB . 27363 1 683 . 1 1 69 69 LYS CG C 13 24.726 0.012 . 1 . . . . . 69 LYS CG . 27363 1 684 . 1 1 69 69 LYS CD C 13 29.014 0.028 . 1 . . . . . 69 LYS CD . 27363 1 685 . 1 1 69 69 LYS CE C 13 42.356 0.005 . 1 . . . . . 69 LYS CE . 27363 1 686 . 1 1 69 69 LYS N N 15 124.234 0.000 . 1 . . . . . 69 LYS N . 27363 1 687 . 1 1 70 70 LYS H H 1 7.896 0.003 . 1 . . . . . 70 LYS HN . 27363 1 688 . 1 1 70 70 LYS HA H 1 3.939 0.004 . 1 . . . . . 70 LYS HA . 27363 1 689 . 1 1 70 70 LYS HB2 H 1 1.525 0.003 . 2 . . . . . 70 LYS HB2 . 27363 1 690 . 1 1 70 70 LYS HB3 H 1 1.641 0.000 . 2 . . . . . 70 LYS HB3 . 27363 1 691 . 1 1 70 70 LYS HG2 H 1 1.226 0.001 . 2 . . . . . 70 LYS HG2 . 27363 1 692 . 1 1 70 70 LYS HD2 H 1 1.487 0.001 . 2 . . . . . 70 LYS HD2 . 27363 1 693 . 1 1 70 70 LYS HE2 H 1 2.828 0.002 . 2 . . . . . 70 LYS HE2 . 27363 1 694 . 1 1 70 70 LYS CA C 13 57.872 0.005 . 1 . . . . . 70 LYS CA . 27363 1 695 . 1 1 70 70 LYS CB C 13 33.463 0.014 . 1 . . . . . 70 LYS CB . 27363 1 696 . 1 1 70 70 LYS CG C 13 24.826 0.024 . 1 . . . . . 70 LYS CG . 27363 1 697 . 1 1 70 70 LYS CD C 13 28.885 0.035 . 1 . . . . . 70 LYS CD . 27363 1 698 . 1 1 70 70 LYS CE C 13 42.058 0.026 . 1 . . . . . 70 LYS CE . 27363 1 699 . 1 1 70 70 LYS N N 15 128.597 0.000 . 1 . . . . . 70 LYS N . 27363 1 700 . 2 2 1 1 HEM HAM H 1 9.418 0.001 . 1 . . . . . 30 HEM HAM . 27363 1 701 . 2 2 1 1 HEM HBM H 1 9.241 0.003 . 1 . . . . . 30 HEM HBM . 27363 1 702 . 2 2 1 1 HEM HDM H 1 9.491 0.001 . 1 . . . . . 30 HEM HDM . 27363 1 703 . 2 2 1 1 HEM HGM H 1 9.258 0.000 . 1 . . . . . 30 HEM HGM . 27363 1 704 . 2 2 1 1 HEM HT2A H 1 5.980 0.001 . 1 . . . . . 30 HEM HT2A . 27363 1 705 . 2 2 1 1 HEM HT4A H 1 6.436 0.001 . 1 . . . . . 30 HEM HT4A . 27363 1 706 . 2 2 1 1 HEM QM1 H 1 3.521 0.001 . 1 . . . . . 30 HEM QM1 . 27363 1 707 . 2 2 1 1 HEM QM3 H 1 3.501 0.009 . 1 . . . . . 30 HEM QM3 . 27363 1 708 . 2 2 1 1 HEM QM5 H 1 2.825 0.001 . 1 . . . . . 30 HEM QM5 . 27363 1 709 . 2 2 1 1 HEM QM8 H 1 3.317 0.001 . 1 . . . . . 30 HEM QM8 . 27363 1 710 . 2 2 1 1 HEM QT2 H 1 2.098 0.003 . 1 . . . . . 30 HEM QT2 . 27363 1 711 . 2 2 1 1 HEM QT4 H 1 1.948 0.002 . 1 . . . . . 30 HEM QT4 . 27363 1 712 . 3 2 1 1 HEM HAM H 1 9.742 0.001 . 1 . . . . . 53 HEM HAM . 27363 1 713 . 3 2 1 1 HEM HBM H 1 9.840 0.001 . 1 . . . . . 53 HEM HBM . 27363 1 714 . 3 2 1 1 HEM HDM H 1 10.232 0.001 . 1 . . . . . 53 HEM HDM . 27363 1 715 . 3 2 1 1 HEM HGM H 1 9.494 0.001 . 1 . . . . . 53 HEM HGM . 27363 1 716 . 3 2 1 1 HEM HT2A H 1 6.666 0.002 . 1 . . . . . 53 HEM HT2A . 27363 1 717 . 3 2 1 1 HEM HT4A H 1 6.551 0.002 . 1 . . . . . 53 HEM HT4A . 27363 1 718 . 3 2 1 1 HEM QM1 H 1 4.445 0.002 . 1 . . . . . 53 HEM QM1 . 27363 1 719 . 3 2 1 1 HEM QM3 H 1 3.932 0.001 . 1 . . . . . 53 HEM QM3 . 27363 1 720 . 3 2 1 1 HEM QM5 H 1 3.455 0.002 . 1 . . . . . 53 HEM QM5 . 27363 1 721 . 3 2 1 1 HEM QM8 H 1 3.917 0.000 . 1 . . . . . 53 HEM QM8 . 27363 1 722 . 3 2 1 1 HEM QT2 H 1 2.475 0.001 . 1 . . . . . 53 HEM QT2 . 27363 1 723 . 3 2 1 1 HEM QT4 H 1 2.916 0.002 . 1 . . . . . 53 HEM QT4 . 27363 1 724 . 4 2 1 1 HEM HAM H 1 9.013 0.001 . 1 . . . . . 67 HEM HAM . 27363 1 725 . 4 2 1 1 HEM HBM H 1 9.380 0.003 . 1 . . . . . 67 HEM HBM . 27363 1 726 . 4 2 1 1 HEM HDM H 1 9.414 0.001 . 1 . . . . . 67 HEM HDM . 27363 1 727 . 4 2 1 1 HEM HGM H 1 9.481 0.002 . 1 . . . . . 67 HEM HGM . 27363 1 728 . 4 2 1 1 HEM HT2A H 1 5.908 0.001 . 1 . . . . . 67 HEM HT2A . 27363 1 729 . 4 2 1 1 HEM HT4A H 1 6.356 0.002 . 1 . . . . . 67 HEM HT4A . 27363 1 730 . 4 2 1 1 HEM QM1 H 1 3.602 0.001 . 1 . . . . . 67 HEM QM1 . 27363 1 731 . 4 2 1 1 HEM QM3 H 1 3.029 0.003 . 1 . . . . . 67 HEM QM3 . 27363 1 732 . 4 2 1 1 HEM QM5 H 1 3.780 0.001 . 1 . . . . . 67 HEM QM5 . 27363 1 733 . 4 2 1 1 HEM QM8 H 1 3.335 0.000 . 1 . . . . . 67 HEM QM8 . 27363 1 734 . 4 2 1 1 HEM QT2 H 1 2.040 0.002 . 1 . . . . . 67 HEM QT2 . 27363 1 stop_ save_