data_25477 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25477 _Entry.Title ; Solution structure of oxidized triheme cytochrome PpcA from Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-08 _Entry.Accession_date 2015-02-08 _Entry.Last_release_date 2016-02-08 _Entry.Original_release_date 2016-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Leonor Morgado . . . . 25477 2 Marta Bruix . . . . 25477 3 Raj Pokkuluri . . . . 25477 4 Carlos Salgueiro . A. . . 25477 5 David Turner . L. . . 25477 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25477 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cytochrome . 25477 paramagnetic . 25477 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25477 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 63 25477 '1H chemical shifts' 441 25477 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 . . 2017-03-29 2015-02-08 update BMRB 'update entry citation' 25477 1 . . 2016-02-08 2015-02-08 original author 'original release' 25477 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MZ9 'BMRB Entry Tracking System' 25477 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25477 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28062839 _Citation.Full_citation . _Citation.Title ; Redox- and pH-linked conformational changes in triheme cytochrome PpcA from Geobacter sulfurreducens. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 474 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1470-8728 _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 231 _Citation.Page_last 246 _Citation.Year 2017 _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 Leonor Morgado . . . . 25477 1 2 Marta Bruix . . . . 25477 1 3 Raj Pokkuluri . . . . 25477 1 4 Carlos Salgueiro . A. . . 25477 1 5 David Turner . L. . . 25477 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25477 _Assembly.ID 1 _Assembly.Name 'oxidized triheme cytochrome PpcA' _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 entity_1 1 $entity_1 A . yes native no no . . . 25477 1 2 'PROTOPORPHYRIN IX CONTAINING FE_1' 2 $entity_HEC B . yes native no no . . . 25477 1 3 'PROTOPORPHYRIN IX CONTAINING FE_2' 2 $entity_HEC C . yes native no no . . . 25477 1 4 'PROTOPORPHYRIN IX CONTAINING FE_3' 2 $entity_HEC D . yes native no no . . . 25477 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 27 27 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 25477 1 2 coordination single . 1 . 1 CYS 30 30 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 25477 1 3 coordination single . 1 . 1 HIS 17 17 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 25477 1 4 coordination single . 1 . 1 HIS 31 31 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 25477 1 5 coordination single . 1 . 1 CYS 51 51 SG . 3 . 2 HEC 1 1 CAB . . . . . . . . . . 25477 1 6 coordination single . 1 . 1 CYS 54 54 SG . 3 . 2 HEC 1 1 CAC . . . . . . . . . . 25477 1 7 coordination single . 1 . 1 HIS 20 20 NE2 . 3 . 2 HEC 1 1 FE . . . . . . . . . . 25477 1 8 coordination single . 1 . 1 HIS 55 55 NE2 . 3 . 2 HEC 1 1 FE . . . . . . . . . . 25477 1 9 coordination single . 1 . 1 CYS 65 65 SG . 4 . 2 HEC 1 1 CAB . . . . . . . . . . 25477 1 10 coordination single . 1 . 1 CYS 68 68 SG . 4 . 2 HEC 1 1 CAC . . . . . . . . . . 25477 1 11 coordination single . 1 . 1 HIS 47 47 NE2 . 4 . 2 HEC 1 1 FE . . . . . . . . . . 25477 1 12 coordination single . 1 . 1 HIS 69 69 NE2 . 4 . 2 HEC 1 1 FE . . . . . . . . . . 25477 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25477 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADDIVLKAKNGDVKFPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7748.196 _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 . 25477 1 2 . ASP . 25477 1 3 . ASP . 25477 1 4 . ILE . 25477 1 5 . VAL . 25477 1 6 . LEU . 25477 1 7 . LYS . 25477 1 8 . ALA . 25477 1 9 . LYS . 25477 1 10 . ASN . 25477 1 11 . GLY . 25477 1 12 . ASP . 25477 1 13 . VAL . 25477 1 14 . LYS . 25477 1 15 . PHE . 25477 1 16 . PRO . 25477 1 17 . HIS . 25477 1 18 . LYS . 25477 1 19 . ALA . 25477 1 20 . HIS . 25477 1 21 . GLN . 25477 1 22 . LYS . 25477 1 23 . ALA . 25477 1 24 . VAL . 25477 1 25 . PRO . 25477 1 26 . ASP . 25477 1 27 . CYS . 25477 1 28 . LYS . 25477 1 29 . LYS . 25477 1 30 . CYS . 25477 1 31 . HIS . 25477 1 32 . GLU . 25477 1 33 . LYS . 25477 1 34 . GLY . 25477 1 35 . PRO . 25477 1 36 . GLY . 25477 1 37 . LYS . 25477 1 38 . ILE . 25477 1 39 . GLU . 25477 1 40 . GLY . 25477 1 41 . PHE . 25477 1 42 . GLY . 25477 1 43 . LYS . 25477 1 44 . GLU . 25477 1 45 . MET . 25477 1 46 . ALA . 25477 1 47 . HIS . 25477 1 48 . GLY . 25477 1 49 . LYS . 25477 1 50 . GLY . 25477 1 51 . CYS . 25477 1 52 . LYS . 25477 1 53 . GLY . 25477 1 54 . CYS . 25477 1 55 . HIS . 25477 1 56 . GLU . 25477 1 57 . GLU . 25477 1 58 . MET . 25477 1 59 . LYS . 25477 1 60 . LYS . 25477 1 61 . GLY . 25477 1 62 . PRO . 25477 1 63 . THR . 25477 1 64 . LYS . 25477 1 65 . CYS . 25477 1 66 . GLY . 25477 1 67 . GLU . 25477 1 68 . CYS . 25477 1 69 . HIS . 25477 1 70 . LYS . 25477 1 71 . LYS . 25477 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 25477 1 . ASP 2 2 25477 1 . ASP 3 3 25477 1 . ILE 4 4 25477 1 . VAL 5 5 25477 1 . LEU 6 6 25477 1 . LYS 7 7 25477 1 . ALA 8 8 25477 1 . LYS 9 9 25477 1 . ASN 10 10 25477 1 . GLY 11 11 25477 1 . ASP 12 12 25477 1 . VAL 13 13 25477 1 . LYS 14 14 25477 1 . PHE 15 15 25477 1 . PRO 16 16 25477 1 . HIS 17 17 25477 1 . LYS 18 18 25477 1 . ALA 19 19 25477 1 . HIS 20 20 25477 1 . GLN 21 21 25477 1 . LYS 22 22 25477 1 . ALA 23 23 25477 1 . VAL 24 24 25477 1 . PRO 25 25 25477 1 . ASP 26 26 25477 1 . CYS 27 27 25477 1 . LYS 28 28 25477 1 . LYS 29 29 25477 1 . CYS 30 30 25477 1 . HIS 31 31 25477 1 . GLU 32 32 25477 1 . LYS 33 33 25477 1 . GLY 34 34 25477 1 . PRO 35 35 25477 1 . GLY 36 36 25477 1 . LYS 37 37 25477 1 . ILE 38 38 25477 1 . GLU 39 39 25477 1 . GLY 40 40 25477 1 . PHE 41 41 25477 1 . GLY 42 42 25477 1 . LYS 43 43 25477 1 . GLU 44 44 25477 1 . MET 45 45 25477 1 . ALA 46 46 25477 1 . HIS 47 47 25477 1 . GLY 48 48 25477 1 . LYS 49 49 25477 1 . GLY 50 50 25477 1 . CYS 51 51 25477 1 . LYS 52 52 25477 1 . GLY 53 53 25477 1 . CYS 54 54 25477 1 . HIS 55 55 25477 1 . GLU 56 56 25477 1 . GLU 57 57 25477 1 . MET 58 58 25477 1 . LYS 59 59 25477 1 . LYS 60 60 25477 1 . GLY 61 61 25477 1 . PRO 62 62 25477 1 . THR 63 63 25477 1 . LYS 64 64 25477 1 . CYS 65 65 25477 1 . GLY 66 66 25477 1 . GLU 67 67 25477 1 . CYS 68 68 25477 1 . HIS 69 69 25477 1 . LYS 70 70 25477 1 . LYS 71 71 25477 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 25477 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name entity_HEC _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 618.503 _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 'HEME C' BMRB 25477 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 25477 2 HEC 'Three letter code' 25477 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 HEC $chem_comp_HEC 25477 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 25477 _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 $entity_1 . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens . . . . . . . . . . . . . 25477 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 25477 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pCK32 . . . 25477 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 25477 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _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 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 25477 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25477 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 25477 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 25477 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 25477 HEC ; 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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; InChI InChI 1.03 25477 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 25477 HEC 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 ; {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron ; 'SYSTEMATIC NAME' ACDLabs 10.04 25477 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 25477 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 25477 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 25477 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 25477 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 25477 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 25477 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 25477 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 25477 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 25477 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 25477 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 25477 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 25477 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 25477 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 25477 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 25477 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 25477 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 25477 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 25477 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 25477 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 25477 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 25477 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 25477 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 25477 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 25477 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 25477 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 25477 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 25477 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 25477 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 25477 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 25477 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 25477 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 25477 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 25477 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 25477 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 25477 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 25477 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 25477 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 25477 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 25477 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 25477 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 25477 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 25477 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 25477 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 25477 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 25477 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 25477 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 25477 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 25477 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 25477 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 25477 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 25477 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 25477 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 25477 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 25477 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 25477 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 25477 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 25477 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 25477 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 25477 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 25477 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 25477 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 25477 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 25477 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 25477 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 25477 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 25477 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 25477 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 25477 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 25477 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 25477 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 25477 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 25477 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 25477 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 25477 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 25477 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 25477 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 25477 HEC 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 FE NA no N 1 . 25477 HEC 2 . SING FE NB no N 2 . 25477 HEC 3 . SING FE NC no N 3 . 25477 HEC 4 . SING FE ND no N 4 . 25477 HEC 5 . DOUB CHA C1A no N 5 . 25477 HEC 6 . SING CHA C4D no N 6 . 25477 HEC 7 . SING CHA HHA no N 7 . 25477 HEC 8 . DOUB CHB C4A no N 8 . 25477 HEC 9 . SING CHB C1B no N 9 . 25477 HEC 10 . SING CHB HHB no N 10 . 25477 HEC 11 . DOUB CHC C4B no N 11 . 25477 HEC 12 . SING CHC C1C no N 12 . 25477 HEC 13 . SING CHC HHC no N 13 . 25477 HEC 14 . DOUB CHD C4C no N 14 . 25477 HEC 15 . SING CHD C1D no N 15 . 25477 HEC 16 . SING CHD HHD no N 16 . 25477 HEC 17 . SING NA C1A yes N 17 . 25477 HEC 18 . SING NA C4A yes N 18 . 25477 HEC 19 . SING C1A C2A yes N 19 . 25477 HEC 20 . DOUB C2A C3A yes N 20 . 25477 HEC 21 . SING C2A CAA no N 21 . 25477 HEC 22 . SING C3A C4A yes N 22 . 25477 HEC 23 . SING C3A CMA no N 23 . 25477 HEC 24 . SING CMA HMA1 no N 24 . 25477 HEC 25 . SING CMA HMA2 no N 25 . 25477 HEC 26 . SING CMA HMA3 no N 26 . 25477 HEC 27 . SING CAA CBA no N 27 . 25477 HEC 28 . SING CAA HAA1 no N 28 . 25477 HEC 29 . SING CAA HAA2 no N 29 . 25477 HEC 30 . SING CBA CGA no N 30 . 25477 HEC 31 . SING CBA HBA1 no N 31 . 25477 HEC 32 . SING CBA HBA2 no N 32 . 25477 HEC 33 . DOUB CGA O1A no N 33 . 25477 HEC 34 . SING CGA O2A no N 34 . 25477 HEC 35 . SING O2A H2A no N 35 . 25477 HEC 36 . SING NB C1B yes N 36 . 25477 HEC 37 . SING NB C4B yes N 37 . 25477 HEC 38 . DOUB C1B C2B yes N 38 . 25477 HEC 39 . SING C2B C3B yes N 39 . 25477 HEC 40 . SING C2B CMB no N 40 . 25477 HEC 41 . SING C3B C4B yes N 41 . 25477 HEC 42 . DOUB C3B CAB no E 42 . 25477 HEC 43 . SING CMB HMB1 no N 43 . 25477 HEC 44 . SING CMB HMB2 no N 44 . 25477 HEC 45 . SING CMB HMB3 no N 45 . 25477 HEC 46 . SING CAB CBB no N 46 . 25477 HEC 47 . SING CAB HAB no N 47 . 25477 HEC 48 . SING CBB HBB1 no N 48 . 25477 HEC 49 . SING CBB HBB2 no N 49 . 25477 HEC 50 . SING CBB HBB3 no N 50 . 25477 HEC 51 . SING NC C1C yes N 51 . 25477 HEC 52 . SING NC C4C yes N 52 . 25477 HEC 53 . DOUB C1C C2C yes N 53 . 25477 HEC 54 . SING C2C C3C yes N 54 . 25477 HEC 55 . SING C2C CMC no N 55 . 25477 HEC 56 . SING C3C C4C yes N 56 . 25477 HEC 57 . DOUB C3C CAC no E 57 . 25477 HEC 58 . SING CMC HMC1 no N 58 . 25477 HEC 59 . SING CMC HMC2 no N 59 . 25477 HEC 60 . SING CMC HMC3 no N 60 . 25477 HEC 61 . SING CAC CBC no N 61 . 25477 HEC 62 . SING CAC HAC no N 62 . 25477 HEC 63 . SING CBC HBC1 no N 63 . 25477 HEC 64 . SING CBC HBC2 no N 64 . 25477 HEC 65 . SING CBC HBC3 no N 65 . 25477 HEC 66 . SING ND C1D yes N 66 . 25477 HEC 67 . SING ND C4D yes N 67 . 25477 HEC 68 . DOUB C1D C2D yes N 68 . 25477 HEC 69 . SING C2D C3D yes N 69 . 25477 HEC 70 . SING C2D CMD no N 70 . 25477 HEC 71 . DOUB C3D C4D yes N 71 . 25477 HEC 72 . SING C3D CAD no N 72 . 25477 HEC 73 . SING CMD HMD1 no N 73 . 25477 HEC 74 . SING CMD HMD2 no N 74 . 25477 HEC 75 . SING CMD HMD3 no N 75 . 25477 HEC 76 . SING CAD CBD no N 76 . 25477 HEC 77 . SING CAD HAD1 no N 77 . 25477 HEC 78 . SING CAD HAD2 no N 78 . 25477 HEC 79 . SING CBD CGD no N 79 . 25477 HEC 80 . SING CBD HBD1 no N 80 . 25477 HEC 81 . SING CBD HBD2 no N 81 . 25477 HEC 82 . DOUB CGD O1D no N 82 . 25477 HEC 83 . SING CGD O2D no N 83 . 25477 HEC 84 . SING O2D H2D no N 84 . 25477 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25477 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 25477 1 2 H2O 'natural abundance' . . . . . . 92 . . % . . . . 25477 1 3 D2O 'natural abundance' . . . . . . 8 . . % . . . . 25477 1 4 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 25477 1 5 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 25477 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25477 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 2 . . mM . . . . 25477 2 2 H2O 'natural abundance' . . . . . . 92 . . % . . . . 25477 2 3 D2O 'natural abundance' . . . . . . 8 . . % . . . . 25477 2 4 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 25477 2 5 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 25477 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 25477 _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 25477 1 pH 5.5 . pH 25477 1 pressure 1 . atm 25477 1 temperature 298 . K 25477 1 stop_ save_ ############################ # Computer software used # ############################ save_TopSpin _Software.Sf_category software _Software.Sf_framecode TopSpin _Software.Entry_ID 25477 _Software.ID 1 _Software.Name TopSpin _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25477 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25477 1 processing 25477 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25477 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25477 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25477 2 'peak picking' 25477 2 stop_ save_ save_PARADYANA _Software.Sf_category software _Software.Sf_framecode PARADYANA _Software.Entry_ID 25477 _Software.ID 3 _Software.Name PARADYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25477 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25477 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance800 _NMR_spectrometer.Entry_ID 25477 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25477 _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 Avance800 Bruker Avance . 800 . . . 25477 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 25477 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance800 . . . . . . . . . . . . . . . . 25477 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance800 . . . . . . . . . . . . . . . . 25477 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance800 . . . . . . . . . . . . . . . . 25477 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 25477 _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 H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . 25477 1 N 15 water protons . . . . ppm 4.8 internal indirect 0.10132918 . . . . . 25477 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 25477 _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 2 '2D 1H-1H NOESY' . . . 25477 1 3 '2D 1H-15N HSQC' . . . 25477 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TopSpin . . 25477 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 5.195 0.011 . 1 . . . A 1 ALA HA . 25477 1 2 . 1 1 1 1 ALA HB1 H 1 2.576 0.007 . 1 . . . A 1 ALA HB1 . 25477 1 3 . 1 1 1 1 ALA HB2 H 1 2.576 0.007 . 1 . . . A 1 ALA HB2 . 25477 1 4 . 1 1 1 1 ALA HB3 H 1 2.576 0.007 . 1 . . . A 1 ALA HB3 . 25477 1 5 . 1 1 2 2 ASP H H 1 10.343 0.008 . 1 . . . A 2 ASP H . 25477 1 6 . 1 1 2 2 ASP HA H 1 7.247 0.008 . 1 . . . A 2 ASP HA . 25477 1 7 . 1 1 2 2 ASP HB2 H 1 4.032 0.003 . 2 . . . A 2 ASP HB2 . 25477 1 8 . 1 1 2 2 ASP HB3 H 1 4.489 0.005 . 2 . . . A 2 ASP HB3 . 25477 1 9 . 1 1 2 2 ASP N N 15 124.367 0.000 . 1 . . . A 2 ASP N . 25477 1 10 . 1 1 3 3 ASP H H 1 9.546 0.005 . 1 . . . A 3 ASP H . 25477 1 11 . 1 1 3 3 ASP HA H 1 7.279 0.005 . 1 . . . A 3 ASP HA . 25477 1 12 . 1 1 3 3 ASP HB2 H 1 3.448 0.006 . 2 . . . A 3 ASP HB2 . 25477 1 13 . 1 1 3 3 ASP HB3 H 1 3.486 0.008 . 2 . . . A 3 ASP HB3 . 25477 1 14 . 1 1 3 3 ASP N N 15 120.501 0.000 . 1 . . . A 3 ASP N . 25477 1 15 . 1 1 4 4 ILE H H 1 10.258 0.005 . 1 . . . A 4 ILE H . 25477 1 16 . 1 1 4 4 ILE HA H 1 5.099 0.011 . 1 . . . A 4 ILE HA . 25477 1 17 . 1 1 4 4 ILE HB H 1 2.727 0.008 . 1 . . . A 4 ILE HB . 25477 1 18 . 1 1 4 4 ILE HG12 H 1 2.409 0.009 . 2 . . . A 4 ILE HG12 . 25477 1 19 . 1 1 4 4 ILE HG13 H 1 4.077 0.010 . 2 . . . A 4 ILE HG13 . 25477 1 20 . 1 1 4 4 ILE HG21 H 1 0.845 0.006 . 1 . . . A 4 ILE QG2 . 25477 1 21 . 1 1 4 4 ILE HG22 H 1 0.845 0.006 . 1 . . . A 4 ILE QG2 . 25477 1 22 . 1 1 4 4 ILE HG23 H 1 0.845 0.006 . 1 . . . A 4 ILE HG23 . 25477 1 23 . 1 1 4 4 ILE HD11 H 1 2.111 0.006 . 1 . . . A 4 ILE HD11 . 25477 1 24 . 1 1 4 4 ILE HD12 H 1 2.111 0.006 . 1 . . . A 4 ILE QD1 . 25477 1 25 . 1 1 4 4 ILE HD13 H 1 2.111 0.006 . 1 . . . A 4 ILE QD1 . 25477 1 26 . 1 1 4 4 ILE N N 15 123.994 0.000 . 1 . . . A 4 ILE N . 25477 1 27 . 1 1 5 5 VAL H H 1 9.384 0.004 . 1 . . . A 5 VAL H . 25477 1 28 . 1 1 5 5 VAL HA H 1 4.932 0.012 . 1 . . . A 5 VAL HA . 25477 1 29 . 1 1 5 5 VAL HB H 1 2.384 0.006 . 1 . . . A 5 VAL HB . 25477 1 30 . 1 1 5 5 VAL HG11 H 1 1.355 0.007 . 1 . . . A 5 VAL QG1 . 25477 1 31 . 1 1 5 5 VAL HG12 H 1 1.355 0.007 . 1 . . . A 5 VAL QG1 . 25477 1 32 . 1 1 5 5 VAL HG13 H 1 1.355 0.007 . 1 . . . A 5 VAL HG13 . 25477 1 33 . 1 1 5 5 VAL HG21 H 1 1.485 0.004 . 1 . . . A 5 VAL HG21 . 25477 1 34 . 1 1 5 5 VAL HG22 H 1 1.485 0.004 . 1 . . . A 5 VAL QG2 . 25477 1 35 . 1 1 5 5 VAL HG23 H 1 1.485 0.004 . 1 . . . A 5 VAL QG2 . 25477 1 36 . 1 1 5 5 VAL N N 15 129.474 0.000 . 1 . . . A 5 VAL N . 25477 1 37 . 1 1 6 6 LEU H H 1 9.655 0.005 . 1 . . . A 6 LEU H . 25477 1 38 . 1 1 6 6 LEU HA H 1 4.542 0.006 . 1 . . . A 6 LEU HA . 25477 1 39 . 1 1 6 6 LEU HB2 H 1 1.957 0.007 . 1 . . . A 6 LEU HB2 . 25477 1 40 . 1 1 6 6 LEU HB3 H 1 0.840 0.010 . 1 . . . A 6 LEU HB3 . 25477 1 41 . 1 1 6 6 LEU HG H 1 1.249 0.005 . 1 . . . A 6 LEU HG . 25477 1 42 . 1 1 6 6 LEU HD11 H 1 -0.612 0.006 . 1 . . . A 6 LEU QD1 . 25477 1 43 . 1 1 6 6 LEU HD12 H 1 -0.612 0.006 . 1 . . . A 6 LEU QD1 . 25477 1 44 . 1 1 6 6 LEU HD13 H 1 -0.612 0.006 . 1 . . . A 6 LEU HD13 . 25477 1 45 . 1 1 6 6 LEU HD21 H 1 -0.156 0.005 . 1 . . . A 6 LEU HD21 . 25477 1 46 . 1 1 6 6 LEU HD22 H 1 -0.156 0.005 . 1 . . . A 6 LEU QD2 . 25477 1 47 . 1 1 6 6 LEU HD23 H 1 -0.156 0.005 . 1 . . . A 6 LEU QD2 . 25477 1 48 . 1 1 6 6 LEU N N 15 132.431 0.000 . 1 . . . A 6 LEU N . 25477 1 49 . 1 1 7 7 LYS H H 1 8.556 0.005 . 1 . . . A 7 LYS H . 25477 1 50 . 1 1 7 7 LYS HA H 1 4.947 0.008 . 1 . . . A 7 LYS HA . 25477 1 51 . 1 1 7 7 LYS HB2 H 1 1.768 0.008 . 2 . . . A 7 LYS HB2 . 25477 1 52 . 1 1 7 7 LYS HB3 H 1 1.871 0.008 . 2 . . . A 7 LYS HB3 . 25477 1 53 . 1 1 7 7 LYS HG2 H 1 1.674 0.005 . 2 . . . A 7 LYS HG2 . 25477 1 54 . 1 1 7 7 LYS HG3 H 1 1.644 0.002 . 2 . . . A 7 LYS HG3 . 25477 1 55 . 1 1 7 7 LYS N N 15 124.598 0.000 . 1 . . . A 7 LYS N . 25477 1 56 . 1 1 8 8 ALA H H 1 10.136 0.010 . 1 . . . A 8 ALA H . 25477 1 57 . 1 1 8 8 ALA HA H 1 4.782 0.015 . 1 . . . A 8 ALA HA . 25477 1 58 . 1 1 8 8 ALA HB1 H 1 4.325 0.005 . 1 . . . A 8 ALA HB1 . 25477 1 59 . 1 1 8 8 ALA HB2 H 1 4.325 0.005 . 1 . . . A 8 ALA HB2 . 25477 1 60 . 1 1 8 8 ALA HB3 H 1 4.325 0.005 . 1 . . . A 8 ALA HB3 . 25477 1 61 . 1 1 8 8 ALA N N 15 124.683 0.000 . 1 . . . A 8 ALA N . 25477 1 62 . 1 1 9 9 LYS H H 1 10.009 0.006 . 1 . . . A 9 LYS H . 25477 1 63 . 1 1 9 9 LYS HA H 1 4.337 0.008 . 1 . . . A 9 LYS HA . 25477 1 64 . 1 1 9 9 LYS HB2 H 1 1.525 0.009 . 2 . . . A 9 LYS HB2 . 25477 1 65 . 1 1 9 9 LYS HG2 H 1 0.974 0.005 . 2 . . . A 9 LYS HG2 . 25477 1 66 . 1 1 9 9 LYS HG3 H 1 1.118 0.004 . 2 . . . A 9 LYS HG3 . 25477 1 67 . 1 1 9 9 LYS HD2 H 1 1.262 0.007 . 2 . . . A 9 LYS HD2 . 25477 1 68 . 1 1 9 9 LYS N N 15 125.212 0.000 . 1 . . . A 9 LYS N . 25477 1 69 . 1 1 10 10 ASN H H 1 9.692 0.007 . 1 . . . A 10 ASN H . 25477 1 70 . 1 1 10 10 ASN HA H 1 5.107 0.008 . 1 . . . A 10 ASN HA . 25477 1 71 . 1 1 10 10 ASN HB2 H 1 1.655 0.008 . 2 . . . A 10 ASN HB2 . 25477 1 72 . 1 1 10 10 ASN HB3 H 1 2.802 0.007 . 2 . . . A 10 ASN HB3 . 25477 1 73 . 1 1 10 10 ASN N N 15 114.864 0.000 . 1 . . . A 10 ASN N . 25477 1 74 . 1 1 11 11 GLY H H 1 9.484 0.004 . 1 . . . A 11 GLY H . 25477 1 75 . 1 1 11 11 GLY HA2 H 1 5.349 0.008 . 1 . . . A 11 GLY HA2 . 25477 1 76 . 1 1 11 11 GLY HA3 H 1 6.962 0.006 . 1 . . . A 11 GLY HA3 . 25477 1 77 . 1 1 11 11 GLY N N 15 113.592 0.000 . 1 . . . A 11 GLY N . 25477 1 78 . 1 1 12 12 ASP H H 1 10.354 0.006 . 1 . . . A 12 ASP H . 25477 1 79 . 1 1 12 12 ASP HA H 1 6.986 0.005 . 1 . . . A 12 ASP HA . 25477 1 80 . 1 1 12 12 ASP HB2 H 1 3.543 0.008 . 2 . . . A 12 ASP HB2 . 25477 1 81 . 1 1 12 12 ASP HB3 H 1 3.836 0.008 . 2 . . . A 12 ASP HB3 . 25477 1 82 . 1 1 12 12 ASP N N 15 133.500 0.000 . 1 . . . A 12 ASP N . 25477 1 83 . 1 1 13 13 VAL H H 1 10.729 0.004 . 1 . . . A 13 VAL H . 25477 1 84 . 1 1 13 13 VAL HA H 1 6.764 0.004 . 1 . . . A 13 VAL HA . 25477 1 85 . 1 1 13 13 VAL HB H 1 3.384 0.006 . 1 . . . A 13 VAL HB . 25477 1 86 . 1 1 13 13 VAL HG11 H 1 1.095 0.008 . 1 . . . A 13 VAL QG1 . 25477 1 87 . 1 1 13 13 VAL HG12 H 1 1.095 0.008 . 1 . . . A 13 VAL QG1 . 25477 1 88 . 1 1 13 13 VAL HG13 H 1 1.095 0.008 . 1 . . . A 13 VAL HG13 . 25477 1 89 . 1 1 13 13 VAL HG21 H 1 6.495 0.007 . 1 . . . A 13 VAL HG21 . 25477 1 90 . 1 1 13 13 VAL HG22 H 1 6.495 0.007 . 1 . . . A 13 VAL QG2 . 25477 1 91 . 1 1 13 13 VAL HG23 H 1 6.495 0.007 . 1 . . . A 13 VAL QG2 . 25477 1 92 . 1 1 13 13 VAL N N 15 122.888 0.000 . 1 . . . A 13 VAL N . 25477 1 93 . 1 1 14 14 LYS H H 1 9.987 0.006 . 1 . . . A 14 LYS H . 25477 1 94 . 1 1 14 14 LYS HA H 1 5.074 0.011 . 1 . . . A 14 LYS HA . 25477 1 95 . 1 1 14 14 LYS HB2 H 1 2.362 0.006 . 2 . . . A 14 LYS HB2 . 25477 1 96 . 1 1 14 14 LYS HG2 H 1 1.812 0.007 . 2 . . . A 14 LYS HG2 . 25477 1 97 . 1 1 14 14 LYS HG3 H 1 2.067 0.008 . 2 . . . A 14 LYS HG3 . 25477 1 98 . 1 1 14 14 LYS HD2 H 1 2.181 0.007 . 2 . . . A 14 LYS HD2 . 25477 1 99 . 1 1 14 14 LYS HE2 H 1 3.427 0.005 . 2 . . . A 14 LYS HE2 . 25477 1 100 . 1 1 14 14 LYS N N 15 130.045 0.000 . 1 . . . A 14 LYS N . 25477 1 101 . 1 1 15 15 PHE H H 1 9.869 0.006 . 1 . . . A 15 PHE H . 25477 1 102 . 1 1 15 15 PHE HA H 1 5.815 0.009 . 1 . . . A 15 PHE HA . 25477 1 103 . 1 1 15 15 PHE HB2 H 1 2.722 0.010 . 2 . . . A 15 PHE HB2 . 25477 1 104 . 1 1 15 15 PHE HB3 H 1 3.687 0.009 . 2 . . . A 15 PHE HB3 . 25477 1 105 . 1 1 15 15 PHE N N 15 126.228 0.000 . 1 . . . A 15 PHE N . 25477 1 106 . 1 1 16 16 PRO HA H 1 7.385 0.007 . 1 . . . A 16 PRO HA . 25477 1 107 . 1 1 16 16 PRO HB2 H 1 3.260 0.006 . 2 . . . A 16 PRO HB2 . 25477 1 108 . 1 1 16 16 PRO HB3 H 1 4.343 0.007 . 2 . . . A 16 PRO HB3 . 25477 1 109 . 1 1 16 16 PRO HG2 H 1 2.136 0.009 . 2 . . . A 16 PRO HG2 . 25477 1 110 . 1 1 16 16 PRO HD2 H 1 4.518 0.009 . 2 . . . A 16 PRO HD2 . 25477 1 111 . 1 1 17 17 HIS H H 1 11.607 0.007 . 1 . . . A 17 HIS H . 25477 1 112 . 1 1 17 17 HIS HA H 1 8.377 0.009 . 1 . . . A 17 HIS HA . 25477 1 113 . 1 1 17 17 HIS HB2 H 1 15.704 0.012 . 1 . . . A 17 HIS HB2 . 25477 1 114 . 1 1 17 17 HIS HB3 H 1 11.352 0.016 . 1 . . . A 17 HIS HB3 . 25477 1 115 . 1 1 17 17 HIS N N 15 138.291 0.000 . 1 . . . A 17 HIS N . 25477 1 116 . 1 1 18 18 LYS H H 1 12.968 0.006 . 1 . . . A 18 LYS H . 25477 1 117 . 1 1 18 18 LYS HA H 1 7.447 0.007 . 1 . . . A 18 LYS HA . 25477 1 118 . 1 1 18 18 LYS HB2 H 1 4.154 0.003 . 2 . . . A 18 LYS HB2 . 25477 1 119 . 1 1 18 18 LYS HB3 H 1 4.587 0.007 . 2 . . . A 18 LYS HB3 . 25477 1 120 . 1 1 18 18 LYS HG2 H 1 3.064 0.019 . 2 . . . A 18 LYS HG2 . 25477 1 121 . 1 1 18 18 LYS HG3 H 1 3.153 0.015 . 2 . . . A 18 LYS HG3 . 25477 1 122 . 1 1 18 18 LYS HD2 H 1 3.156 0.015 . 2 . . . A 18 LYS HD2 . 25477 1 123 . 1 1 18 18 LYS HE2 H 1 4.069 0.007 . 2 . . . A 18 LYS HE2 . 25477 1 124 . 1 1 18 18 LYS N N 15 126.220 0.000 . 1 . . . A 18 LYS N . 25477 1 125 . 1 1 19 19 ALA H H 1 10.987 0.005 . 1 . . . A 19 ALA H . 25477 1 126 . 1 1 19 19 ALA HA H 1 5.578 0.010 . 1 . . . A 19 ALA HA . 25477 1 127 . 1 1 19 19 ALA HB1 H 1 3.019 0.007 . 1 . . . A 19 ALA HB1 . 25477 1 128 . 1 1 19 19 ALA HB2 H 1 3.019 0.007 . 1 . . . A 19 ALA HB2 . 25477 1 129 . 1 1 19 19 ALA HB3 H 1 3.019 0.007 . 1 . . . A 19 ALA HB3 . 25477 1 130 . 1 1 19 19 ALA N N 15 124.418 0.000 . 1 . . . A 19 ALA N . 25477 1 131 . 1 1 20 20 HIS H H 1 12.109 0.008 . 1 . . . A 20 HIS H . 25477 1 132 . 1 1 20 20 HIS HA H 1 7.924 0.011 . 1 . . . A 20 HIS HA . 25477 1 133 . 1 1 20 20 HIS HB2 H 1 9.634 0.011 . 1 . . . A 20 HIS HB2 . 25477 1 134 . 1 1 20 20 HIS HB3 H 1 6.070 0.011 . 1 . . . A 20 HIS HB3 . 25477 1 135 . 1 1 20 20 HIS N N 15 118.446 0.000 . 1 . . . A 20 HIS N . 25477 1 136 . 1 1 21 21 GLN H H 1 9.883 0.006 . 1 . . . A 21 GLN H . 25477 1 137 . 1 1 21 21 GLN HA H 1 3.756 0.004 . 1 . . . A 21 GLN HA . 25477 1 138 . 1 1 21 21 GLN HB2 H 1 2.127 0.004 . 2 . . . A 21 GLN HB2 . 25477 1 139 . 1 1 21 21 GLN HB3 H 1 3.464 0.010 . 2 . . . A 21 GLN HB3 . 25477 1 140 . 1 1 21 21 GLN HG2 H 1 0.671 0.006 . 2 . . . A 21 GLN HG2 . 25477 1 141 . 1 1 21 21 GLN HG3 H 1 4.373 0.002 . 2 . . . A 21 GLN HG3 . 25477 1 142 . 1 1 21 21 GLN N N 15 121.637 0.000 . 1 . . . A 21 GLN N . 25477 1 143 . 1 1 22 22 LYS H H 1 8.086 0.008 . 1 . . . A 22 LYS H . 25477 1 144 . 1 1 22 22 LYS HA H 1 4.448 0.007 . 1 . . . A 22 LYS HA . 25477 1 145 . 1 1 22 22 LYS HB2 H 1 2.379 0.004 . 2 . . . A 22 LYS HB2 . 25477 1 146 . 1 1 22 22 LYS HB3 H 1 2.462 0.003 . 2 . . . A 22 LYS HB3 . 25477 1 147 . 1 1 22 22 LYS HG2 H 1 1.797 0.015 . 2 . . . A 22 LYS HG2 . 25477 1 148 . 1 1 22 22 LYS HD2 H 1 2.021 0.006 . 2 . . . A 22 LYS HD2 . 25477 1 149 . 1 1 22 22 LYS HE2 H 1 3.296 0.012 . 2 . . . A 22 LYS HE2 . 25477 1 150 . 1 1 22 22 LYS N N 15 117.108 0.000 . 1 . . . A 22 LYS N . 25477 1 151 . 1 1 23 23 ALA H H 1 8.047 0.008 . 1 . . . A 23 ALA H . 25477 1 152 . 1 1 23 23 ALA HA H 1 4.376 0.006 . 1 . . . A 23 ALA HA . 25477 1 153 . 1 1 23 23 ALA HB1 H 1 2.045 0.008 . 1 . . . A 23 ALA HB1 . 25477 1 154 . 1 1 23 23 ALA HB2 H 1 2.045 0.008 . 1 . . . A 23 ALA HB2 . 25477 1 155 . 1 1 23 23 ALA HB3 H 1 2.045 0.008 . 1 . . . A 23 ALA HB3 . 25477 1 156 . 1 1 23 23 ALA N N 15 119.728 0.000 . 1 . . . A 23 ALA N . 25477 1 157 . 1 1 24 24 VAL H H 1 8.394 0.007 . 1 . . . A 24 VAL H . 25477 1 158 . 1 1 24 24 VAL HA H 1 3.824 0.012 . 1 . . . A 24 VAL HA . 25477 1 159 . 1 1 24 24 VAL HB H 1 1.352 0.011 . 1 . . . A 24 VAL HB . 25477 1 160 . 1 1 24 24 VAL HG11 H 1 -0.377 0.009 . 1 . . . A 24 VAL QG1 . 25477 1 161 . 1 1 24 24 VAL HG12 H 1 -0.377 0.009 . 1 . . . A 24 VAL QG1 . 25477 1 162 . 1 1 24 24 VAL HG13 H 1 -0.377 0.009 . 1 . . . A 24 VAL HG13 . 25477 1 163 . 1 1 24 24 VAL HG21 H 1 -0.150 0.007 . 1 . . . A 24 VAL HG21 . 25477 1 164 . 1 1 24 24 VAL HG22 H 1 -0.150 0.007 . 1 . . . A 24 VAL QG2 . 25477 1 165 . 1 1 24 24 VAL HG23 H 1 -0.150 0.007 . 1 . . . A 24 VAL QG2 . 25477 1 166 . 1 1 24 24 VAL N N 15 118.949 0.000 . 1 . . . A 24 VAL N . 25477 1 167 . 1 1 25 25 PRO HA H 1 4.223 0.007 . 1 . . . A 25 PRO HA . 25477 1 168 . 1 1 25 25 PRO HB2 H 1 1.778 0.008 . 2 . . . A 25 PRO HB2 . 25477 1 169 . 1 1 25 25 PRO HG2 H 1 1.708 0.005 . 2 . . . A 25 PRO HG2 . 25477 1 170 . 1 1 25 25 PRO HD2 H 1 3.128 0.008 . 2 . . . A 25 PRO HD2 . 25477 1 171 . 1 1 25 25 PRO HD3 H 1 3.340 0.006 . 2 . . . A 25 PRO HD3 . 25477 1 172 . 1 1 26 26 ASP H H 1 7.169 0.004 . 1 . . . A 26 ASP H . 25477 1 173 . 1 1 26 26 ASP HA H 1 4.399 0.006 . 1 . . . A 26 ASP HA . 25477 1 174 . 1 1 26 26 ASP HB2 H 1 2.280 0.012 . 2 . . . A 26 ASP HB2 . 25477 1 175 . 1 1 26 26 ASP HB3 H 1 2.473 0.005 . 2 . . . A 26 ASP HB3 . 25477 1 176 . 1 1 26 26 ASP N N 15 118.341 0.000 . 1 . . . A 26 ASP N . 25477 1 177 . 1 1 27 27 CYS H H 1 7.468 0.007 . 1 . . . A 27 CYS H . 25477 1 178 . 1 1 27 27 CYS HA H 1 2.046 0.005 . 1 . . . A 27 CYS HA . 25477 1 179 . 1 1 27 27 CYS HB2 H 1 3.230 0.008 . 2 . . . A 27 CYS HB2 . 25477 1 180 . 1 1 27 27 CYS N N 15 124.578 0.000 . 1 . . . A 27 CYS N . 25477 1 181 . 1 1 28 28 LYS H H 1 8.329 0.006 . 1 . . . A 28 LYS H . 25477 1 182 . 1 1 28 28 LYS HA H 1 5.514 0.007 . 1 . . . A 28 LYS HA . 25477 1 183 . 1 1 28 28 LYS HB2 H 1 2.270 0.008 . 2 . . . A 28 LYS HB2 . 25477 1 184 . 1 1 28 28 LYS HG2 H 1 2.014 0.010 . 2 . . . A 28 LYS HG2 . 25477 1 185 . 1 1 28 28 LYS HG3 H 1 2.145 0.009 . 2 . . . A 28 LYS HG3 . 25477 1 186 . 1 1 28 28 LYS HE2 H 1 3.362 0.001 . 2 . . . A 28 LYS HE2 . 25477 1 187 . 1 1 28 28 LYS N N 15 115.097 0.000 . 1 . . . A 28 LYS N . 25477 1 188 . 1 1 29 29 LYS H H 1 7.449 0.007 . 1 . . . A 29 LYS H . 25477 1 189 . 1 1 29 29 LYS HA H 1 3.787 0.007 . 1 . . . A 29 LYS HA . 25477 1 190 . 1 1 29 29 LYS HB2 H 1 0.682 0.006 . 2 . . . A 29 LYS HB2 . 25477 1 191 . 1 1 29 29 LYS HB3 H 1 1.115 0.006 . 2 . . . A 29 LYS HB3 . 25477 1 192 . 1 1 29 29 LYS HG2 H 1 0.495 0.012 . 2 . . . A 29 LYS HG2 . 25477 1 193 . 1 1 29 29 LYS HE2 H 1 2.338 0.000 . 2 . . . A 29 LYS HE2 . 25477 1 194 . 1 1 29 29 LYS HE3 H 1 2.455 0.008 . 2 . . . A 29 LYS HE3 . 25477 1 195 . 1 1 29 29 LYS N N 15 118.552 0.000 . 1 . . . A 29 LYS N . 25477 1 196 . 1 1 30 30 CYS H H 1 6.636 0.011 . 1 . . . A 30 CYS H . 25477 1 197 . 1 1 30 30 CYS HA H 1 4.399 0.011 . 1 . . . A 30 CYS HA . 25477 1 198 . 1 1 30 30 CYS HB2 H 1 0.468 0.013 . 2 . . . A 30 CYS HB2 . 25477 1 199 . 1 1 30 30 CYS HB3 H 1 1.790 0.024 . 2 . . . A 30 CYS HB3 . 25477 1 200 . 1 1 30 30 CYS N N 15 111.091 0.000 . 1 . . . A 30 CYS N . 25477 1 201 . 1 1 31 31 HIS H H 1 11.948 0.011 . 1 . . . A 31 HIS H . 25477 1 202 . 1 1 31 31 HIS HA H 1 10.231 0.020 . 1 . . . A 31 HIS HA . 25477 1 203 . 1 1 31 31 HIS HB2 H 1 10.292 0.013 . 1 . . . A 31 HIS HB2 . 25477 1 204 . 1 1 31 31 HIS HB3 H 1 12.897 0.011 . 1 . . . A 31 HIS HB3 . 25477 1 205 . 1 1 31 31 HIS N N 15 122.497 0.000 . 1 . . . A 31 HIS N . 25477 1 206 . 1 1 32 32 GLU H H 1 10.401 0.007 . 1 . . . A 32 GLU H . 25477 1 207 . 1 1 32 32 GLU HA H 1 5.147 0.009 . 1 . . . A 32 GLU HA . 25477 1 208 . 1 1 32 32 GLU HB2 H 1 2.805 0.018 . 2 . . . A 32 GLU HB2 . 25477 1 209 . 1 1 32 32 GLU HB3 H 1 2.864 0.007 . 2 . . . A 32 GLU HB3 . 25477 1 210 . 1 1 32 32 GLU N N 15 128.508 0.000 . 1 . . . A 32 GLU N . 25477 1 211 . 1 1 33 33 LYS H H 1 10.277 0.005 . 1 . . . A 33 LYS H . 25477 1 212 . 1 1 33 33 LYS HA H 1 5.304 0.009 . 1 . . . A 33 LYS HA . 25477 1 213 . 1 1 33 33 LYS HB2 H 1 2.784 0.027 . 2 . . . A 33 LYS HB2 . 25477 1 214 . 1 1 33 33 LYS HB3 H 1 2.830 0.031 . 2 . . . A 33 LYS HB3 . 25477 1 215 . 1 1 33 33 LYS HG2 H 1 2.021 0.007 . 2 . . . A 33 LYS HG2 . 25477 1 216 . 1 1 33 33 LYS HG3 H 1 2.165 0.006 . 2 . . . A 33 LYS HG3 . 25477 1 217 . 1 1 33 33 LYS HD2 H 1 2.197 0.000 . 2 . . . A 33 LYS HD2 . 25477 1 218 . 1 1 33 33 LYS HE2 H 1 3.383 0.002 . 2 . . . A 33 LYS HE2 . 25477 1 219 . 1 1 33 33 LYS HE3 H 1 4.014 0.000 . 2 . . . A 33 LYS HE3 . 25477 1 220 . 1 1 33 33 LYS N N 15 117.199 0.000 . 1 . . . A 33 LYS N . 25477 1 221 . 1 1 34 34 GLY H H 1 8.997 0.004 . 1 . . . A 34 GLY H . 25477 1 222 . 1 1 34 34 GLY HA2 H 1 4.982 0.010 . 2 . . . A 34 GLY HA2 . 25477 1 223 . 1 1 34 34 GLY HA3 H 1 5.238 0.007 . 2 . . . A 34 GLY HA3 . 25477 1 224 . 1 1 34 34 GLY N N 15 109.000 0.000 . 1 . . . A 34 GLY N . 25477 1 225 . 1 1 35 35 PRO HA H 1 6.237 0.015 . 1 . . . A 35 PRO HA . 25477 1 226 . 1 1 35 35 PRO HB2 H 1 -0.786 0.012 . 2 . . . A 35 PRO HB2 . 25477 1 227 . 1 1 35 35 PRO HB3 H 1 -0.268 0.007 . 2 . . . A 35 PRO HB3 . 25477 1 228 . 1 1 35 35 PRO HG2 H 1 1.374 0.006 . 2 . . . A 35 PRO HG2 . 25477 1 229 . 1 1 35 35 PRO HD2 H 1 3.735 0.003 . 2 . . . A 35 PRO HD2 . 25477 1 230 . 1 1 35 35 PRO HD3 H 1 4.167 0.006 . 2 . . . A 35 PRO HD3 . 25477 1 231 . 1 1 36 36 GLY HA2 H 1 1.010 0.004 . 2 . . . A 36 GLY HA2 . 25477 1 232 . 1 1 36 36 GLY HA3 H 1 3.934 0.009 . 2 . . . A 36 GLY HA3 . 25477 1 233 . 1 1 37 37 LYS H H 1 7.501 0.004 . 1 . . . A 37 LYS H . 25477 1 234 . 1 1 37 37 LYS HA H 1 2.806 0.008 . 1 . . . A 37 LYS HA . 25477 1 235 . 1 1 37 37 LYS HB2 H 1 1.242 0.011 . 2 . . . A 37 LYS HB2 . 25477 1 236 . 1 1 37 37 LYS HG2 H 1 0.535 0.003 . 2 . . . A 37 LYS HG2 . 25477 1 237 . 1 1 37 37 LYS HG3 H 1 0.766 0.005 . 2 . . . A 37 LYS HG3 . 25477 1 238 . 1 1 37 37 LYS HD2 H 1 0.970 0.005 . 2 . . . A 37 LYS HD2 . 25477 1 239 . 1 1 37 37 LYS N N 15 118.406 0.000 . 1 . . . A 37 LYS N . 25477 1 240 . 1 1 38 38 ILE H H 1 9.561 0.021 . 1 . . . A 38 ILE H . 25477 1 241 . 1 1 38 38 ILE HA H 1 5.325 0.006 . 1 . . . A 38 ILE HA . 25477 1 242 . 1 1 38 38 ILE HB H 1 1.604 0.008 . 1 . . . A 38 ILE HB . 25477 1 243 . 1 1 38 38 ILE HG12 H 1 4.296 0.005 . 2 . . . A 38 ILE HG12 . 25477 1 244 . 1 1 38 38 ILE HG21 H 1 1.445 0.005 . 1 . . . A 38 ILE QG2 . 25477 1 245 . 1 1 38 38 ILE HG22 H 1 1.445 0.005 . 1 . . . A 38 ILE QG2 . 25477 1 246 . 1 1 38 38 ILE HG23 H 1 1.445 0.005 . 1 . . . A 38 ILE HG23 . 25477 1 247 . 1 1 38 38 ILE HD11 H 1 1.621 0.006 . 1 . . . A 38 ILE HD11 . 25477 1 248 . 1 1 38 38 ILE HD12 H 1 1.621 0.006 . 1 . . . A 38 ILE QD1 . 25477 1 249 . 1 1 38 38 ILE HD13 H 1 1.621 0.006 . 1 . . . A 38 ILE QD1 . 25477 1 250 . 1 1 38 38 ILE N N 15 128.016 0.000 . 1 . . . A 38 ILE N . 25477 1 251 . 1 1 39 39 GLU H H 1 9.317 0.005 . 1 . . . A 39 GLU H . 25477 1 252 . 1 1 39 39 GLU HA H 1 4.048 0.007 . 1 . . . A 39 GLU HA . 25477 1 253 . 1 1 39 39 GLU HB2 H 1 2.164 0.009 . 2 . . . A 39 GLU HB2 . 25477 1 254 . 1 1 39 39 GLU HG2 H 1 2.351 0.006 . 2 . . . A 39 GLU HG2 . 25477 1 255 . 1 1 39 39 GLU HG3 H 1 2.388 0.005 . 2 . . . A 39 GLU HG3 . 25477 1 256 . 1 1 39 39 GLU N N 15 131.257 0.000 . 1 . . . A 39 GLU N . 25477 1 257 . 1 1 40 40 GLY H H 1 8.977 0.007 . 1 . . . A 40 GLY H . 25477 1 258 . 1 1 40 40 GLY HA2 H 1 3.579 0.007 . 2 . . . A 40 GLY HA2 . 25477 1 259 . 1 1 40 40 GLY HA3 H 1 4.038 0.006 . 2 . . . A 40 GLY HA3 . 25477 1 260 . 1 1 40 40 GLY N N 15 112.897 0.000 . 1 . . . A 40 GLY N . 25477 1 261 . 1 1 41 41 PHE H H 1 7.595 0.007 . 1 . . . A 41 PHE H . 25477 1 262 . 1 1 41 41 PHE HA H 1 3.541 0.004 . 1 . . . A 41 PHE HA . 25477 1 263 . 1 1 41 41 PHE HB2 H 1 2.535 0.007 . 1 . . . A 41 PHE HB2 . 25477 1 264 . 1 1 41 41 PHE HB3 H 1 2.174 0.005 . 1 . . . A 41 PHE HB3 . 25477 1 265 . 1 1 41 41 PHE HD1 H 1 6.033 0.001 . 3 . . . A 41 PHE HD1 . 25477 1 266 . 1 1 41 41 PHE HD2 H 1 6.031 0.006 . 3 . . . A 41 PHE HD2 . 25477 1 267 . 1 1 41 41 PHE HE1 H 1 5.013 0.003 . 3 . . . A 41 PHE HE1 . 25477 1 268 . 1 1 41 41 PHE HE2 H 1 5.004 0.011 . 3 . . . A 41 PHE HE2 . 25477 1 269 . 1 1 41 41 PHE HZ H 1 4.347 0.012 . 1 . . . A 41 PHE HZ . 25477 1 270 . 1 1 41 41 PHE N N 15 121.371 0.000 . 1 . . . A 41 PHE N . 25477 1 271 . 1 1 42 42 GLY H H 1 4.698 0.008 . 1 . . . A 42 GLY H . 25477 1 272 . 1 1 42 42 GLY HA2 H 1 2.380 0.005 . 2 . . . A 42 GLY HA2 . 25477 1 273 . 1 1 42 42 GLY HA3 H 1 3.075 0.003 . 2 . . . A 42 GLY HA3 . 25477 1 274 . 1 1 43 43 LYS H H 1 7.221 0.006 . 1 . . . A 43 LYS H . 25477 1 275 . 1 1 43 43 LYS HA H 1 -0.118 0.009 . 1 . . . A 43 LYS HA . 25477 1 276 . 1 1 43 43 LYS HB2 H 1 -0.438 0.013 . 2 . . . A 43 LYS HB2 . 25477 1 277 . 1 1 43 43 LYS HB3 H 1 0.798 0.018 . 2 . . . A 43 LYS HB3 . 25477 1 278 . 1 1 43 43 LYS HG2 H 1 3.831 0.027 . 2 . . . A 43 LYS HG2 . 25477 1 279 . 1 1 43 43 LYS HE2 H 1 3.007 0.011 . 2 . . . A 43 LYS HE2 . 25477 1 280 . 1 1 43 43 LYS HE3 H 1 4.068 0.000 . 2 . . . A 43 LYS HE3 . 25477 1 281 . 1 1 43 43 LYS N N 15 121.161 0.000 . 1 . . . A 43 LYS N . 25477 1 282 . 1 1 44 44 GLU H H 1 8.811 0.005 . 1 . . . A 44 GLU H . 25477 1 283 . 1 1 44 44 GLU HA H 1 6.128 0.010 . 1 . . . A 44 GLU HA . 25477 1 284 . 1 1 44 44 GLU HB2 H 1 2.512 0.007 . 2 . . . A 44 GLU HB2 . 25477 1 285 . 1 1 44 44 GLU HB3 H 1 2.661 0.007 . 2 . . . A 44 GLU HB3 . 25477 1 286 . 1 1 44 44 GLU HG2 H 1 3.086 0.008 . 2 . . . A 44 GLU HG2 . 25477 1 287 . 1 1 44 44 GLU HG3 H 1 3.168 0.006 . 2 . . . A 44 GLU HG3 . 25477 1 288 . 1 1 44 44 GLU N N 15 117.347 0.000 . 1 . . . A 44 GLU N . 25477 1 289 . 1 1 45 45 MET H H 1 8.202 0.013 . 1 . . . A 45 MET H . 25477 1 290 . 1 1 45 45 MET HA H 1 4.195 0.007 . 1 . . . A 45 MET HA . 25477 1 291 . 1 1 45 45 MET HB2 H 1 0.813 0.009 . 2 . . . A 45 MET HB2 . 25477 1 292 . 1 1 45 45 MET HB3 H 1 1.280 0.012 . 2 . . . A 45 MET HB3 . 25477 1 293 . 1 1 45 45 MET HG2 H 1 1.814 0.013 . 2 . . . A 45 MET HG2 . 25477 1 294 . 1 1 45 45 MET HG3 H 1 2.303 0.010 . 2 . . . A 45 MET HG3 . 25477 1 295 . 1 1 45 45 MET N N 15 119.032 0.000 . 1 . . . A 45 MET N . 25477 1 296 . 1 1 46 46 ALA H H 1 7.585 0.006 . 1 . . . A 46 ALA H . 25477 1 297 . 1 1 46 46 ALA HA H 1 1.728 0.007 . 1 . . . A 46 ALA HA . 25477 1 298 . 1 1 46 46 ALA HB1 H 1 -3.380 0.008 . 1 . . . A 46 ALA HB1 . 25477 1 299 . 1 1 46 46 ALA HB2 H 1 -3.380 0.008 . 1 . . . A 46 ALA HB2 . 25477 1 300 . 1 1 46 46 ALA HB3 H 1 -3.380 0.008 . 1 . . . A 46 ALA HB3 . 25477 1 301 . 1 1 46 46 ALA N N 15 120.454 0.000 . 1 . . . A 46 ALA N . 25477 1 302 . 1 1 47 47 HIS H H 1 11.691 0.008 . 1 . . . A 47 HIS H . 25477 1 303 . 1 1 47 47 HIS HA H 1 8.274 0.011 . 1 . . . A 47 HIS HA . 25477 1 304 . 1 1 47 47 HIS HB2 H 1 15.250 0.024 . 2 . . . A 47 HIS HB2 . 25477 1 305 . 1 1 47 47 HIS HB3 H 1 18.084 0.011 . 2 . . . A 47 HIS HB3 . 25477 1 306 . 1 1 47 47 HIS N N 15 118.598 0.000 . 1 . . . A 47 HIS N . 25477 1 307 . 1 1 48 48 GLY H H 1 8.572 0.006 . 1 . . . A 48 GLY H . 25477 1 308 . 1 1 48 48 GLY HA2 H 1 5.455 0.005 . 1 . . . A 48 GLY HA2 . 25477 1 309 . 1 1 48 48 GLY HA3 H 1 4.495 0.013 . 1 . . . A 48 GLY HA3 . 25477 1 310 . 1 1 48 48 GLY N N 15 112.155 0.000 . 1 . . . A 48 GLY N . 25477 1 311 . 1 1 49 49 LYS H H 1 9.177 0.004 . 1 . . . A 49 LYS H . 25477 1 312 . 1 1 49 49 LYS HA H 1 3.317 0.007 . 1 . . . A 49 LYS HA . 25477 1 313 . 1 1 49 49 LYS HB2 H 1 1.498 0.006 . 2 . . . A 49 LYS HB2 . 25477 1 314 . 1 1 49 49 LYS HG2 H 1 1.144 0.007 . 2 . . . A 49 LYS HG2 . 25477 1 315 . 1 1 49 49 LYS HG3 H 1 1.267 0.013 . 2 . . . A 49 LYS HG3 . 25477 1 316 . 1 1 49 49 LYS HD2 H 1 1.500 0.000 . 2 . . . A 49 LYS HD2 . 25477 1 317 . 1 1 49 49 LYS N N 15 126.044 0.000 . 1 . . . A 49 LYS N . 25477 1 318 . 1 1 50 50 GLY H H 1 7.684 0.005 . 1 . . . A 50 GLY H . 25477 1 319 . 1 1 50 50 GLY HA2 H 1 1.598 0.010 . 2 . . . A 50 GLY HA2 . 25477 1 320 . 1 1 50 50 GLY HA3 H 1 1.834 0.007 . 2 . . . A 50 GLY HA3 . 25477 1 321 . 1 1 50 50 GLY N N 15 104.401 0.000 . 1 . . . A 50 GLY N . 25477 1 322 . 1 1 51 51 CYS H H 1 4.993 0.009 . 1 . . . A 51 CYS H . 25477 1 323 . 1 1 51 51 CYS HA H 1 -1.919 0.013 . 1 . . . A 51 CYS HA . 25477 1 324 . 1 1 51 51 CYS HB2 H 1 0.134 0.011 . 1 . . . A 51 CYS HB2 . 25477 1 325 . 1 1 51 51 CYS HB3 H 1 0.535 0.010 . 1 . . . A 51 CYS HB3 . 25477 1 326 . 1 1 52 52 LYS H H 1 7.729 0.006 . 1 . . . A 52 LYS H . 25477 1 327 . 1 1 52 52 LYS HA H 1 5.545 0.009 . 1 . . . A 52 LYS HA . 25477 1 328 . 1 1 52 52 LYS HB2 H 1 1.599 0.005 . 2 . . . A 52 LYS HB2 . 25477 1 329 . 1 1 52 52 LYS HB3 H 1 2.945 0.010 . 2 . . . A 52 LYS HB3 . 25477 1 330 . 1 1 52 52 LYS HD2 H 1 2.244 0.002 . 2 . . . A 52 LYS HD2 . 25477 1 331 . 1 1 52 52 LYS HD3 H 1 2.467 0.004 . 2 . . . A 52 LYS HD3 . 25477 1 332 . 1 1 52 52 LYS HE2 H 1 4.139 0.002 . 2 . . . A 52 LYS HE2 . 25477 1 333 . 1 1 52 52 LYS N N 15 121.643 0.000 . 1 . . . A 52 LYS N . 25477 1 334 . 1 1 53 53 GLY H H 1 9.306 0.005 . 1 . . . A 53 GLY H . 25477 1 335 . 1 1 53 53 GLY HA2 H 1 4.541 0.006 . 1 . . . A 53 GLY HA2 . 25477 1 336 . 1 1 53 53 GLY HA3 H 1 3.859 0.004 . 1 . . . A 53 GLY HA3 . 25477 1 337 . 1 1 53 53 GLY N N 15 104.830 0.000 . 1 . . . A 53 GLY N . 25477 1 338 . 1 1 54 54 CYS H H 1 6.172 0.008 . 1 . . . A 54 CYS H . 25477 1 339 . 1 1 54 54 CYS HA H 1 4.415 0.007 . 1 . . . A 54 CYS HA . 25477 1 340 . 1 1 54 54 CYS HB2 H 1 0.107 0.009 . 2 . . . A 54 CYS HB2 . 25477 1 341 . 1 1 54 54 CYS HB3 H 1 1.343 0.007 . 2 . . . A 54 CYS HB3 . 25477 1 342 . 1 1 54 54 CYS N N 15 118.874 0.000 . 1 . . . A 54 CYS N . 25477 1 343 . 1 1 55 55 HIS H H 1 10.083 0.009 . 1 . . . A 55 HIS H . 25477 1 344 . 1 1 55 55 HIS HA H 1 8.557 0.009 . 1 . . . A 55 HIS HA . 25477 1 345 . 1 1 55 55 HIS HB2 H 1 16.217 0.012 . 1 . . . A 55 HIS HB2 . 25477 1 346 . 1 1 55 55 HIS HB3 H 1 19.327 0.010 . 1 . . . A 55 HIS HB3 . 25477 1 347 . 1 1 55 55 HIS N N 15 119.047 0.000 . 1 . . . A 55 HIS N . 25477 1 348 . 1 1 56 56 GLU H H 1 9.871 0.006 . 1 . . . A 56 GLU H . 25477 1 349 . 1 1 56 56 GLU HA H 1 4.780 0.001 . 1 . . . A 56 GLU HA . 25477 1 350 . 1 1 56 56 GLU HB2 H 1 2.609 0.006 . 2 . . . A 56 GLU HB2 . 25477 1 351 . 1 1 56 56 GLU HB3 H 1 2.920 0.013 . 2 . . . A 56 GLU HB3 . 25477 1 352 . 1 1 56 56 GLU HG3 H 1 3.334 0.012 . 2 . . . A 56 GLU HG3 . 25477 1 353 . 1 1 56 56 GLU N N 15 119.125 0.000 . 1 . . . A 56 GLU N . 25477 1 354 . 1 1 57 57 GLU H H 1 8.337 0.006 . 1 . . . A 57 GLU H . 25477 1 355 . 1 1 57 57 GLU HA H 1 4.301 0.007 . 1 . . . A 57 GLU HA . 25477 1 356 . 1 1 57 57 GLU HB2 H 1 2.144 0.008 . 2 . . . A 57 GLU HB2 . 25477 1 357 . 1 1 57 57 GLU HB3 H 1 2.307 0.010 . 2 . . . A 57 GLU HB3 . 25477 1 358 . 1 1 57 57 GLU HG2 H 1 2.474 0.006 . 2 . . . A 57 GLU HG2 . 25477 1 359 . 1 1 57 57 GLU N N 15 120.962 0.000 . 1 . . . A 57 GLU N . 25477 1 360 . 1 1 58 58 MET H H 1 9.289 0.006 . 1 . . . A 58 MET H . 25477 1 361 . 1 1 58 58 MET HA H 1 4.270 0.006 . 1 . . . A 58 MET HA . 25477 1 362 . 1 1 58 58 MET HB2 H 1 2.201 0.012 . 2 . . . A 58 MET HB2 . 25477 1 363 . 1 1 58 58 MET HB3 H 1 2.860 0.007 . 2 . . . A 58 MET HB3 . 25477 1 364 . 1 1 58 58 MET HG2 H 1 2.444 0.004 . 2 . . . A 58 MET HG2 . 25477 1 365 . 1 1 58 58 MET N N 15 114.871 0.000 . 1 . . . A 58 MET N . 25477 1 366 . 1 1 59 59 LYS H H 1 8.157 0.005 . 1 . . . A 59 LYS H . 25477 1 367 . 1 1 59 59 LYS HA H 1 4.191 0.002 . 1 . . . A 59 LYS HA . 25477 1 368 . 1 1 59 59 LYS HB2 H 1 1.994 0.000 . 2 . . . A 59 LYS HB2 . 25477 1 369 . 1 1 59 59 LYS HB3 H 1 1.502 0.002 . 2 . . . A 59 LYS HB3 . 25477 1 370 . 1 1 59 59 LYS HE2 H 1 3.140 0.003 . 2 . . . A 59 LYS HE2 . 25477 1 371 . 1 1 59 59 LYS N N 15 115.252 0.000 . 1 . . . A 59 LYS N . 25477 1 372 . 1 1 60 60 LYS H H 1 8.245 0.005 . 1 . . . A 60 LYS H . 25477 1 373 . 1 1 60 60 LYS HA H 1 3.865 0.006 . 1 . . . A 60 LYS HA . 25477 1 374 . 1 1 60 60 LYS HB2 H 1 0.863 0.008 . 1 . . . A 60 LYS HB2 . 25477 1 375 . 1 1 60 60 LYS HB3 H 1 0.535 0.008 . 1 . . . A 60 LYS HB3 . 25477 1 376 . 1 1 60 60 LYS HG2 H 1 0.870 0.013 . 2 . . . A 60 LYS HG2 . 25477 1 377 . 1 1 60 60 LYS HG3 H 1 0.921 0.006 . 2 . . . A 60 LYS HG3 . 25477 1 378 . 1 1 60 60 LYS HD2 H 1 1.109 0.008 . 2 . . . A 60 LYS HD2 . 25477 1 379 . 1 1 60 60 LYS HE2 H 1 2.542 0.000 . 2 . . . A 60 LYS HE2 . 25477 1 380 . 1 1 60 60 LYS N N 15 118.225 0.000 . 1 . . . A 60 LYS N . 25477 1 381 . 1 1 61 61 GLY H H 1 6.115 0.006 . 1 . . . A 61 GLY H . 25477 1 382 . 1 1 61 61 GLY HA2 H 1 -2.601 0.007 . 2 . . . A 61 GLY HA2 . 25477 1 383 . 1 1 61 61 GLY N N 15 102.395 0.000 . 1 . . . A 61 GLY N . 25477 1 384 . 1 1 62 62 PRO HA H 1 4.514 0.004 . 1 . . . A 62 PRO HA . 25477 1 385 . 1 1 62 62 PRO HB2 H 1 1.378 0.005 . 2 . . . A 62 PRO HB2 . 25477 1 386 . 1 1 62 62 PRO HB3 H 1 1.764 0.012 . 2 . . . A 62 PRO HB3 . 25477 1 387 . 1 1 62 62 PRO HG2 H 1 -0.233 0.008 . 2 . . . A 62 PRO HG2 . 25477 1 388 . 1 1 62 62 PRO HD2 H 1 1.503 0.008 . 2 . . . A 62 PRO HD2 . 25477 1 389 . 1 1 63 63 THR H H 1 8.757 0.005 . 1 . . . A 63 THR H . 25477 1 390 . 1 1 63 63 THR HA H 1 4.951 0.008 . 1 . . . A 63 THR HA . 25477 1 391 . 1 1 63 63 THR HG21 H 1 2.302 0.006 . 1 . . . A 63 THR HG21 . 25477 1 392 . 1 1 63 63 THR HG22 H 1 2.302 0.006 . 1 . . . A 63 THR QG2 . 25477 1 393 . 1 1 63 63 THR HG23 H 1 2.302 0.006 . 1 . . . A 63 THR QG2 . 25477 1 394 . 1 1 63 63 THR N N 15 111.336 0.000 . 1 . . . A 63 THR N . 25477 1 395 . 1 1 64 64 LYS H H 1 8.034 0.006 . 1 . . . A 64 LYS H . 25477 1 396 . 1 1 64 64 LYS HA H 1 4.001 0.010 . 1 . . . A 64 LYS HA . 25477 1 397 . 1 1 64 64 LYS HB2 H 1 1.094 0.009 . 2 . . . A 64 LYS HB2 . 25477 1 398 . 1 1 64 64 LYS HB3 H 1 1.465 0.014 . 2 . . . A 64 LYS HB3 . 25477 1 399 . 1 1 64 64 LYS HG2 H 1 1.141 0.003 . 2 . . . A 64 LYS HG2 . 25477 1 400 . 1 1 64 64 LYS HG3 H 1 1.249 0.005 . 2 . . . A 64 LYS HG3 . 25477 1 401 . 1 1 64 64 LYS HD2 H 1 1.334 0.033 . 2 . . . A 64 LYS HD2 . 25477 1 402 . 1 1 64 64 LYS HD3 H 1 1.386 0.022 . 2 . . . A 64 LYS HD3 . 25477 1 403 . 1 1 64 64 LYS N N 15 123.633 0.000 . 1 . . . A 64 LYS N . 25477 1 404 . 1 1 65 65 CYS H H 1 6.648 0.007 . 1 . . . A 65 CYS H . 25477 1 405 . 1 1 65 65 CYS HA H 1 -1.385 0.009 . 1 . . . A 65 CYS HA . 25477 1 406 . 1 1 65 65 CYS HB2 H 1 -0.855 0.008 . 2 . . . A 65 CYS HB2 . 25477 1 407 . 1 1 65 65 CYS HB3 H 1 1.097 0.008 . 2 . . . A 65 CYS HB3 . 25477 1 408 . 1 1 65 65 CYS N N 15 116.426 0.000 . 1 . . . A 65 CYS N . 25477 1 409 . 1 1 66 66 GLY H H 1 8.344 0.007 . 1 . . . A 66 GLY H . 25477 1 410 . 1 1 66 66 GLY HA2 H 1 3.765 0.007 . 2 . . . A 66 GLY HA2 . 25477 1 411 . 1 1 66 66 GLY HA3 H 1 4.964 0.011 . 2 . . . A 66 GLY HA3 . 25477 1 412 . 1 1 66 66 GLY N N 15 102.751 0.000 . 1 . . . A 66 GLY N . 25477 1 413 . 1 1 67 67 GLU H H 1 6.998 0.006 . 1 . . . A 67 GLU H . 25477 1 414 . 1 1 67 67 GLU HA H 1 4.141 0.005 . 1 . . . A 67 GLU HA . 25477 1 415 . 1 1 67 67 GLU HB2 H 1 1.750 0.006 . 2 . . . A 67 GLU HB2 . 25477 1 416 . 1 1 67 67 GLU HB3 H 1 1.533 0.015 . 2 . . . A 67 GLU HB3 . 25477 1 417 . 1 1 67 67 GLU HG2 H 1 1.874 0.008 . 2 . . . A 67 GLU HG2 . 25477 1 418 . 1 1 67 67 GLU HG3 H 1 1.929 0.008 . 2 . . . A 67 GLU HG3 . 25477 1 419 . 1 1 67 67 GLU N N 15 115.893 0.000 . 1 . . . A 67 GLU N . 25477 1 420 . 1 1 68 68 CYS H H 1 6.644 0.007 . 1 . . . A 68 CYS H . 25477 1 421 . 1 1 68 68 CYS HA H 1 5.542 0.008 . 1 . . . A 68 CYS HA . 25477 1 422 . 1 1 68 68 CYS HB2 H 1 2.178 0.010 . 1 . . . A 68 CYS HB2 . 25477 1 423 . 1 1 68 68 CYS HB3 H 1 3.581 0.013 . 1 . . . A 68 CYS HB3 . 25477 1 424 . 1 1 68 68 CYS N N 15 113.306 0.000 . 1 . . . A 68 CYS N . 25477 1 425 . 1 1 69 69 HIS H H 1 11.614 0.009 . 1 . . . A 69 HIS H . 25477 1 426 . 1 1 69 69 HIS HA H 1 10.514 0.011 . 1 . . . A 69 HIS HA . 25477 1 427 . 1 1 69 69 HIS HB2 H 1 8.532 0.012 . 1 . . . A 69 HIS HB2 . 25477 1 428 . 1 1 69 69 HIS HB3 H 1 11.967 0.012 . 1 . . . A 69 HIS HB3 . 25477 1 429 . 1 1 69 69 HIS N N 15 121.421 0.000 . 1 . . . A 69 HIS N . 25477 1 430 . 1 1 70 70 LYS H H 1 10.287 0.004 . 1 . . . A 70 LYS H . 25477 1 431 . 1 1 70 70 LYS HA H 1 5.834 0.005 . 1 . . . A 70 LYS HA . 25477 1 432 . 1 1 70 70 LYS HB2 H 1 2.762 0.006 . 2 . . . A 70 LYS HB2 . 25477 1 433 . 1 1 70 70 LYS HB3 H 1 2.927 0.005 . 2 . . . A 70 LYS HB3 . 25477 1 434 . 1 1 70 70 LYS HG2 H 1 2.237 0.011 . 2 . . . A 70 LYS HG2 . 25477 1 435 . 1 1 70 70 LYS HD2 H 1 2.255 0.005 . 2 . . . A 70 LYS HD2 . 25477 1 436 . 1 1 70 70 LYS HE2 H 1 3.341 0.005 . 2 . . . A 70 LYS HE2 . 25477 1 437 . 1 1 70 70 LYS N N 15 127.268 0.000 . 1 . . . A 70 LYS N . 25477 1 438 . 1 1 71 71 LYS H H 1 9.072 0.010 . 1 . . . A 71 LYS H . 25477 1 439 . 1 1 71 71 LYS HA H 1 5.007 0.008 . 1 . . . A 71 LYS HA . 25477 1 440 . 1 1 71 71 LYS HB2 H 1 2.350 0.005 . 2 . . . A 71 LYS HB2 . 25477 1 441 . 1 1 71 71 LYS HB3 H 1 2.416 0.003 . 2 . . . A 71 LYS HB3 . 25477 1 442 . 1 1 71 71 LYS HG2 H 1 2.084 0.006 . 2 . . . A 71 LYS HG2 . 25477 1 443 . 1 1 71 71 LYS HD2 H 1 2.149 0.002 . 2 . . . A 71 LYS HD2 . 25477 1 444 . 1 1 71 71 LYS HE2 H 1 3.378 0.001 . 2 . . . A 71 LYS HE2 . 25477 1 445 . 1 1 71 71 LYS N N 15 129.872 0.000 . 1 . . . A 71 LYS N . 25477 1 446 . 2 2 1 1 HEC HAA1 H 1 0.862 0.024 . 2 . . . . 130 HEC HAA1 . 25477 1 447 . 2 2 1 1 HEC HAA2 H 1 3.030 0.013 . 2 . . . . 130 HEC HAA2 . 25477 1 448 . 2 2 1 1 HEC HAB H 1 0.910 0.005 . 1 . . . . 130 HEC HAB . 25477 1 449 . 2 2 1 1 HEC HAC H 1 -4.323 0.009 . 1 . . . . 130 HEC HAC . 25477 1 450 . 2 2 1 1 HEC HAD1 H 1 2.660 0.021 . 2 . . . . 130 HEC HAD1 . 25477 1 451 . 2 2 1 1 HEC HAD2 H 1 6.713 0.029 . 2 . . . . 130 HEC HAD2 . 25477 1 452 . 2 2 1 1 HEC HBA1 H 1 -0.871 0.016 . 2 . . . . 130 HEC HBA1 . 25477 1 453 . 2 2 1 1 HEC HBA2 H 1 -0.414 0.012 . 2 . . . . 130 HEC HBA2 . 25477 1 454 . 2 2 1 1 HEC HBB1 H 1 1.146 0.004 . 1 . . . . 130 HEC HBB1 . 25477 1 455 . 2 2 1 1 HEC HBC1 H 1 -3.987 0.007 . 1 . . . . 130 HEC HBC1 . 25477 1 456 . 2 2 1 1 HEC HBD1 H 1 -1.457 0.012 . 1 . . . . 130 HEC HBD1 . 25477 1 457 . 2 2 1 1 HEC HBD2 H 1 -0.312 0.009 . 1 . . . . 130 HEC HBD2 . 25477 1 458 . 2 2 1 1 HEC HHA H 1 3.714 0.007 . 1 . . . . 130 HEC HHA . 25477 1 459 . 2 2 1 1 HEC HHB H 1 -0.713 0.005 . 1 . . . . 130 HEC HHB . 25477 1 460 . 2 2 1 1 HEC HHD H 1 -1.521 0.007 . 1 . . . . 130 HEC HHD . 25477 1 461 . 2 2 1 1 HEC HMA1 H 1 15.723 0.011 . 1 . . . . 130 HEC HMA1 . 25477 1 462 . 2 2 1 1 HEC HMB1 H 1 17.782 0.005 . 1 . . . . 130 HEC HMB1 . 25477 1 463 . 2 2 1 1 HEC HMC1 H 1 10.407 0.007 . 1 . . . . 130 HEC HMC1 . 25477 1 464 . 2 2 1 1 HEC HMD1 H 1 20.595 0.017 . 1 . . . . 130 HEC HMD1 . 25477 1 465 . 3 2 1 1 HEC HAA1 H 1 3.685 0.010 . 2 . . . . 154 HEC HAA1 . 25477 1 466 . 3 2 1 1 HEC HAA2 H 1 5.540 0.014 . 2 . . . . 154 HEC HAA2 . 25477 1 467 . 3 2 1 1 HEC HAB H 1 -2.546 0.012 . 1 . . . . 154 HEC HAB . 25477 1 468 . 3 2 1 1 HEC HAC H 1 -0.871 0.005 . 1 . . . . 154 HEC HAC . 25477 1 469 . 3 2 1 1 HEC HAD1 H 1 16.042 0.029 . 2 . . . . 154 HEC HAD1 . 25477 1 470 . 3 2 1 1 HEC HAD2 H 1 19.916 0.006 . 2 . . . . 154 HEC HAD2 . 25477 1 471 . 3 2 1 1 HEC HBA1 H 1 -2.072 0.011 . 2 . . . . 154 HEC HBA1 . 25477 1 472 . 3 2 1 1 HEC HBA2 H 1 -1.969 0.012 . 2 . . . . 154 HEC HBA2 . 25477 1 473 . 3 2 1 1 HEC HBB1 H 1 -2.233 0.008 . 1 . . . . 154 HEC HBB1 . 25477 1 474 . 3 2 1 1 HEC HBC1 H 1 -1.017 0.006 . 1 . . . . 154 HEC HBC1 . 25477 1 475 . 3 2 1 1 HEC HBD1 H 1 -1.753 0.008 . 2 . . . . 154 HEC HBD1 . 25477 1 476 . 3 2 1 1 HEC HBD2 H 1 -0.688 0.008 . 2 . . . . 154 HEC HBD2 . 25477 1 477 . 3 2 1 1 HEC HHA H 1 -1.675 0.005 . 1 . . . . 154 HEC HHA . 25477 1 478 . 3 2 1 1 HEC HHB H 1 8.078 0.005 . 1 . . . . 154 HEC HHB . 25477 1 479 . 3 2 1 1 HEC HHC H 1 -3.913 0.027 . 1 . . . . 154 HEC HHC . 25477 1 480 . 3 2 1 1 HEC HHD H 1 11.378 0.004 . 1 . . . . 154 HEC HHD . 25477 1 481 . 3 2 1 1 HEC HMA1 H 1 0.654 0.008 . 1 . . . . 154 HEC HMA1 . 25477 1 482 . 3 2 1 1 HEC HMB1 H 1 12.145 0.009 . 1 . . . . 154 HEC HMB1 . 25477 1 483 . 3 2 1 1 HEC HMC1 H 1 18.001 0.006 . 1 . . . . 154 HEC HMC1 . 25477 1 484 . 3 2 1 1 HEC HMD1 H 1 13.155 0.011 . 1 . . . . 154 HEC HMD1 . 25477 1 485 . 4 2 1 1 HEC HAA1 H 1 2.877 0.013 . 2 . . . . 168 HEC HAA1 . 25477 1 486 . 4 2 1 1 HEC HAA2 H 1 4.147 0.036 . 2 . . . . 168 HEC HAA2 . 25477 1 487 . 4 2 1 1 HEC HAB H 1 0.730 0.009 . 1 . . . . 168 HEC HAB . 25477 1 488 . 4 2 1 1 HEC HAC H 1 -0.062 0.016 . 1 . . . . 168 HEC HAC . 25477 1 489 . 4 2 1 1 HEC HAD1 H 1 2.435 0.017 . 2 . . . . 168 HEC HAD1 . 25477 1 490 . 4 2 1 1 HEC HAD2 H 1 6.471 0.011 . 2 . . . . 168 HEC HAD2 . 25477 1 491 . 4 2 1 1 HEC HBA1 H 1 -0.853 0.007 . 2 . . . . 168 HEC HBA1 . 25477 1 492 . 4 2 1 1 HEC HBA2 H 1 -0.257 0.009 . 2 . . . . 168 HEC HBA2 . 25477 1 493 . 4 2 1 1 HEC HBB1 H 1 2.048 0.006 . 1 . . . . 168 HEC HBB1 . 25477 1 494 . 4 2 1 1 HEC HBC1 H 1 1.623 0.015 . 1 . . . . 168 HEC HBC1 . 25477 1 495 . 4 2 1 1 HEC HBD1 H 1 0.126 0.007 . 1 . . . . 168 HEC HBD1 . 25477 1 496 . 4 2 1 1 HEC HBD2 H 1 0.466 0.009 . 1 . . . . 168 HEC HBD2 . 25477 1 497 . 4 2 1 1 HEC HHA H 1 0.769 0.006 . 1 . . . . 168 HEC HHA . 25477 1 498 . 4 2 1 1 HEC HHB H 1 -1.612 0.002 . 1 . . . . 168 HEC HHB . 25477 1 499 . 4 2 1 1 HEC HHC H 1 2.249 0.005 . 1 . . . . 168 HEC HHC . 25477 1 500 . 4 2 1 1 HEC HHD H 1 1.212 0.003 . 1 . . . . 168 HEC HHD . 25477 1 501 . 4 2 1 1 HEC HMA1 H 1 14.578 0.032 . 1 . . . . 168 HEC HMA1 . 25477 1 502 . 4 2 1 1 HEC HMB1 H 1 14.484 0.022 . 1 . . . . 168 HEC HMB1 . 25477 1 503 . 4 2 1 1 HEC HMC1 H 1 10.943 0.006 . 1 . . . . 168 HEC HMC1 . 25477 1 504 . 4 2 1 1 HEC HMD1 H 1 17.414 0.011 . 1 . . . . 168 HEC HMD1 . 25477 1 stop_ save_