data_51031 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51031 _Entry.Title ; E14Q-EmrE with harmane, low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-27 _Entry.Accession_date 2021-07-27 _Entry.Last_release_date 2021-07-27 _Entry.Original_release_date 2021-07-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Amides assigned to harmane titration data via transfer from assignments found in BMRB 51027.' _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 Marco Tonelli . . . . 51031 2 Nathan Thomas . E. . . 51031 3 Peyton Spreacker . J. . 0000-0002-4096-7158 51031 4 Katherine Henzler-Wildman . A. . . 51031 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Nuclear Magnetic Resonance Facility at Madison' . 51031 2 . 'University of Wisconsin - Madison' . 51031 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51031 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 153 51031 '1H chemical shifts' 153 51031 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 . . 2022-12-12 2021-07-27 update BMRB 'update entry citation' 51031 1 . . 2022-06-08 2021-07-27 original author 'original release' 51031 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51024 'S64V-EmrE, drug free, pH 5.0' 51031 BMRB 51025 'S64V-EmrE with harmane, pH 5.6' 51031 BMRB 51026 'S64V-EmrE with TPP, pH 5' 51031 BMRB 51027 'E14Q-EmrE drug free, low pH' 51031 BMRB 51030 'E14Q-EmrE with 16mM TPP, low pH' 51031 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51031 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36496486 _Citation.DOI 10.1038/s41467-022-35410-2 _Citation.Full_citation . _Citation.Title ; Activating alternative transport modes in a multidrug resistance efflux pump to confer chemical susceptibility ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 7655 _Citation.Page_last 7655 _Citation.Year 2022 _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 Peyton Spreacker P. J. . . 51031 1 2 Nathan Thomas N. E. . . 51031 1 3 Will Beeninga W. F. . . 51031 1 4 Merissa Brousseau M. . . . 51031 1 5 Colin Porter C. J. . . 51031 1 6 Kylie Hibbs K. M. . . 51031 1 7 Katherine Henzler-Wildman K. A. . . 51031 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51031 _Assembly.ID 1 _Assembly.Name 'E14Q-EmrE with harmane' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Chain A' 1 $entity_1 . . yes native no no . . . 51031 1 2 'Chain B' 1 $entity_1 . . yes native no no . . . 51031 1 3 harmane 2 $entity_NRH . . no native no no . . . 51031 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51031 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNPYIYLGGAILAQVIGTTL MKFSEGFTRLWPSVGTIICY CASFWLLAQTLAYIPTGIAY AIWSGVGIVLISLLSWGFFG QRLDLPAIIGMMLICAGVLI INLLSRSTPH ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'E14Q mutation of E. coli EmrE' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11910 _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 . MET . 51031 1 2 . ASN . 51031 1 3 . PRO . 51031 1 4 . TYR . 51031 1 5 . ILE . 51031 1 6 . TYR . 51031 1 7 . LEU . 51031 1 8 . GLY . 51031 1 9 . GLY . 51031 1 10 . ALA . 51031 1 11 . ILE . 51031 1 12 . LEU . 51031 1 13 . ALA . 51031 1 14 . GLN . 51031 1 15 . VAL . 51031 1 16 . ILE . 51031 1 17 . GLY . 51031 1 18 . THR . 51031 1 19 . THR . 51031 1 20 . LEU . 51031 1 21 . MET . 51031 1 22 . LYS . 51031 1 23 . PHE . 51031 1 24 . SER . 51031 1 25 . GLU . 51031 1 26 . GLY . 51031 1 27 . PHE . 51031 1 28 . THR . 51031 1 29 . ARG . 51031 1 30 . LEU . 51031 1 31 . TRP . 51031 1 32 . PRO . 51031 1 33 . SER . 51031 1 34 . VAL . 51031 1 35 . GLY . 51031 1 36 . THR . 51031 1 37 . ILE . 51031 1 38 . ILE . 51031 1 39 . CYS . 51031 1 40 . TYR . 51031 1 41 . CYS . 51031 1 42 . ALA . 51031 1 43 . SER . 51031 1 44 . PHE . 51031 1 45 . TRP . 51031 1 46 . LEU . 51031 1 47 . LEU . 51031 1 48 . ALA . 51031 1 49 . GLN . 51031 1 50 . THR . 51031 1 51 . LEU . 51031 1 52 . ALA . 51031 1 53 . TYR . 51031 1 54 . ILE . 51031 1 55 . PRO . 51031 1 56 . THR . 51031 1 57 . GLY . 51031 1 58 . ILE . 51031 1 59 . ALA . 51031 1 60 . TYR . 51031 1 61 . ALA . 51031 1 62 . ILE . 51031 1 63 . TRP . 51031 1 64 . SER . 51031 1 65 . GLY . 51031 1 66 . VAL . 51031 1 67 . GLY . 51031 1 68 . ILE . 51031 1 69 . VAL . 51031 1 70 . LEU . 51031 1 71 . ILE . 51031 1 72 . SER . 51031 1 73 . LEU . 51031 1 74 . LEU . 51031 1 75 . SER . 51031 1 76 . TRP . 51031 1 77 . GLY . 51031 1 78 . PHE . 51031 1 79 . PHE . 51031 1 80 . GLY . 51031 1 81 . GLN . 51031 1 82 . ARG . 51031 1 83 . LEU . 51031 1 84 . ASP . 51031 1 85 . LEU . 51031 1 86 . PRO . 51031 1 87 . ALA . 51031 1 88 . ILE . 51031 1 89 . ILE . 51031 1 90 . GLY . 51031 1 91 . MET . 51031 1 92 . MET . 51031 1 93 . LEU . 51031 1 94 . ILE . 51031 1 95 . CYS . 51031 1 96 . ALA . 51031 1 97 . GLY . 51031 1 98 . VAL . 51031 1 99 . LEU . 51031 1 100 . ILE . 51031 1 101 . ILE . 51031 1 102 . ASN . 51031 1 103 . LEU . 51031 1 104 . LEU . 51031 1 105 . SER . 51031 1 106 . ARG . 51031 1 107 . SER . 51031 1 108 . THR . 51031 1 109 . PRO . 51031 1 110 . HIS . 51031 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 . MET 1 1 51031 1 . ASN 2 2 51031 1 . PRO 3 3 51031 1 . TYR 4 4 51031 1 . ILE 5 5 51031 1 . TYR 6 6 51031 1 . LEU 7 7 51031 1 . GLY 8 8 51031 1 . GLY 9 9 51031 1 . ALA 10 10 51031 1 . ILE 11 11 51031 1 . LEU 12 12 51031 1 . ALA 13 13 51031 1 . GLN 14 14 51031 1 . VAL 15 15 51031 1 . ILE 16 16 51031 1 . GLY 17 17 51031 1 . THR 18 18 51031 1 . THR 19 19 51031 1 . LEU 20 20 51031 1 . MET 21 21 51031 1 . LYS 22 22 51031 1 . PHE 23 23 51031 1 . SER 24 24 51031 1 . GLU 25 25 51031 1 . GLY 26 26 51031 1 . PHE 27 27 51031 1 . THR 28 28 51031 1 . ARG 29 29 51031 1 . LEU 30 30 51031 1 . TRP 31 31 51031 1 . PRO 32 32 51031 1 . SER 33 33 51031 1 . VAL 34 34 51031 1 . GLY 35 35 51031 1 . THR 36 36 51031 1 . ILE 37 37 51031 1 . ILE 38 38 51031 1 . CYS 39 39 51031 1 . TYR 40 40 51031 1 . CYS 41 41 51031 1 . ALA 42 42 51031 1 . SER 43 43 51031 1 . PHE 44 44 51031 1 . TRP 45 45 51031 1 . LEU 46 46 51031 1 . LEU 47 47 51031 1 . ALA 48 48 51031 1 . GLN 49 49 51031 1 . THR 50 50 51031 1 . LEU 51 51 51031 1 . ALA 52 52 51031 1 . TYR 53 53 51031 1 . ILE 54 54 51031 1 . PRO 55 55 51031 1 . THR 56 56 51031 1 . GLY 57 57 51031 1 . ILE 58 58 51031 1 . ALA 59 59 51031 1 . TYR 60 60 51031 1 . ALA 61 61 51031 1 . ILE 62 62 51031 1 . TRP 63 63 51031 1 . SER 64 64 51031 1 . GLY 65 65 51031 1 . VAL 66 66 51031 1 . GLY 67 67 51031 1 . ILE 68 68 51031 1 . VAL 69 69 51031 1 . LEU 70 70 51031 1 . ILE 71 71 51031 1 . SER 72 72 51031 1 . LEU 73 73 51031 1 . LEU 74 74 51031 1 . SER 75 75 51031 1 . TRP 76 76 51031 1 . GLY 77 77 51031 1 . PHE 78 78 51031 1 . PHE 79 79 51031 1 . GLY 80 80 51031 1 . GLN 81 81 51031 1 . ARG 82 82 51031 1 . LEU 83 83 51031 1 . ASP 84 84 51031 1 . LEU 85 85 51031 1 . PRO 86 86 51031 1 . ALA 87 87 51031 1 . ILE 88 88 51031 1 . ILE 89 89 51031 1 . GLY 90 90 51031 1 . MET 91 91 51031 1 . MET 92 92 51031 1 . LEU 93 93 51031 1 . ILE 94 94 51031 1 . CYS 95 95 51031 1 . ALA 96 96 51031 1 . GLY 97 97 51031 1 . VAL 98 98 51031 1 . LEU 99 99 51031 1 . ILE 100 100 51031 1 . ILE 101 101 51031 1 . ASN 102 102 51031 1 . LEU 103 103 51031 1 . LEU 104 104 51031 1 . SER 105 105 51031 1 . ARG 106 106 51031 1 . SER 107 107 51031 1 . THR 108 108 51031 1 . PRO 109 109 51031 1 . HIS 110 110 51031 1 stop_ save_ save_entity_NRH _Entity.Sf_category entity _Entity.Sf_framecode entity_NRH _Entity.Entry_ID 51031 _Entity.ID 2 _Entity.BMRB_code NRH _Entity.Name entity_NRH _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 NRH _Entity.Nonpolymer_comp_label $chem_comp_NRH _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 168.195 _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 Norharmane BMRB 51031 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID Norharmane BMRB 51031 2 NRH 'Three letter code' 51031 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 NRH $chem_comp_NRH 51031 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51031 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . EmrE . 51031 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51031 _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 Gold (DE3)' . plasmid . . pET15b . . . 51031 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NRH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NRH _Chem_comp.Entry_ID 51031 _Chem_comp.ID NRH _Chem_comp.Provenance PDB _Chem_comp.Name Norharmane _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NRH _Chem_comp.PDB_code NRH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NRH _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H _Chem_comp.Mon_nstd_flag no _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 9H-beta-carboline _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H8 N2' _Chem_comp.Formula_weight 168.195 _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 4K9I _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 AIFRHYZBTHREPW-UHFFFAOYSA-N InChIKey InChI 1.03 51031 NRH InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H InChI InChI 1.03 51031 NRH [nH]1c2ccccc2c3ccncc13 SMILES CACTVS 3.370 51031 NRH [nH]1c2ccccc2c3ccncc13 SMILES_CANONICAL CACTVS 3.370 51031 NRH c1ccc2c(c1)c3ccncc3[nH]2 SMILES 'OpenEye OEToolkits' 1.7.6 51031 NRH c1ccc2c(c1)c3ccncc3[nH]2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51031 NRH n3ccc2c1c(cccc1)nc2c3 SMILES ACDLabs 12.01 51031 NRH 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 9H-beta-carboline 'SYSTEMATIC NAME' ACDLabs 12.01 51031 NRH 9H-pyrido[3,4-b]indole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51031 NRH 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 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . -5.675 . -10.343 . -16.269 . -1.698 1.483 -0.000 1 . 51031 NRH C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . -6.610 . -11.335 . -15.911 . -3.024 1.108 -0.003 2 . 51031 NRH N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . -7.529 . -11.846 . -16.761 . -3.372 -0.167 -0.002 3 . 51031 NRH C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . -7.599 . -11.428 . -18.055 . -2.486 -1.141 0.001 4 . 51031 NRH C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . -5.724 . -9.884 . -17.585 . -0.720 0.488 -0.003 5 . 51031 NRH C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . -4.943 . -8.888 . -18.330 . 0.751 0.484 -0.001 6 . 51031 NRH C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . -3.882 . -8.057 . -17.967 . 1.715 1.490 0.004 7 . 51031 NRH C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -3.361 . -7.196 . -18.952 . 3.052 1.158 0.004 8 . 51031 NRH C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . -6.714 . -10.446 . -18.511 . -1.125 -0.858 0.004 9 . 51031 NRH N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . -6.526 . -9.801 . -19.698 . 0.007 -1.651 0.008 10 . 51031 NRH C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -5.509 . -8.882 . -19.700 . 1.144 -0.863 -0.005 11 . 51031 NRH C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . -4.943 . -8.016 . -20.650 . 2.500 -1.178 -0.007 12 . 51031 NRH C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . -3.885 . -7.194 . -20.262 . 3.442 -0.173 -0.001 13 . 51031 NRH H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -4.957 . -9.958 . -15.560 . -1.421 2.527 -0.001 14 . 51031 NRH H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -6.591 . -11.709 . -14.898 . -3.792 1.869 -0.005 15 . 51031 NRH H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -8.333 . -11.852 . -18.724 . -2.819 -2.168 0.002 16 . 51031 NRH H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -3.475 . -8.074 . -16.967 . 1.415 2.528 0.007 17 . 51031 NRH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -2.550 . -6.529 . -18.701 . 3.800 1.937 0.007 18 . 51031 NRH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -7.087 . -9.985 . -20.505 . 0.004 -2.621 0.009 19 . 51031 NRH H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -5.320 . -7.987 . -21.662 . 2.813 -2.212 -0.011 20 . 51031 NRH H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -3.450 . -6.529 . -20.994 . 4.492 -0.424 -0.003 21 . 51031 NRH 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 . DOUB C13 C12 Y N 1 . 51031 NRH 2 . SING C13 C8 Y N 2 . 51031 NRH 3 . SING C12 C11 Y N 3 . 51031 NRH 4 . SING C8 N7 Y N 4 . 51031 NRH 5 . DOUB C8 C9 Y N 5 . 51031 NRH 6 . SING N7 C3 Y N 6 . 51031 NRH 7 . DOUB C11 C10 Y N 7 . 51031 NRH 8 . SING C3 C2 Y N 8 . 51031 NRH 9 . DOUB C3 C4 Y N 9 . 51031 NRH 10 . SING C9 C10 Y N 10 . 51031 NRH 11 . SING C9 C4 Y N 11 . 51031 NRH 12 . DOUB C2 N1 Y N 12 . 51031 NRH 13 . SING C4 C5 Y N 13 . 51031 NRH 14 . SING N1 C6 Y N 14 . 51031 NRH 15 . DOUB C5 C6 Y N 15 . 51031 NRH 16 . SING C5 H1 N N 16 . 51031 NRH 17 . SING C6 H2 N N 17 . 51031 NRH 18 . SING C2 H3 N N 18 . 51031 NRH 19 . SING C10 H4 N N 19 . 51031 NRH 20 . SING C11 H5 N N 20 . 51031 NRH 21 . SING N7 H6 N N 21 . 51031 NRH 22 . SING C13 H7 N N 22 . 51031 NRH 23 . SING C12 H8 N N 23 . 51031 NRH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51031 _Sample.ID 1 _Sample.Name 'E14Q-EmrE with harmane' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 E14Q-EmrE '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1 . . mM . . . . 51031 1 2 harmane 'natural abundance' . . . . . . 0-100 . . % . . . . 51031 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51031 1 4 DSS 'natural abundance' . . . . . . 0.01 . . % . . . . 51031 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51031 1 6 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51031 1 7 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 51031 1 8 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51031 1 9 DHPC 'natural abundance' . . . . . . 240 . . mM . . . . 51031 1 10 DMPC 'natural abundance' . . . . . . 80 . . mM . . . . 51031 1 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 51031 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'E14Q-EmrE with harmane' _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' 0.02 . M 51031 1 pH 5.8 . pH 51031 1 pressure 1 . atm 51031 1 temperature 318 . K 51031 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51031 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51031 1 'spectrum analysis' . 51031 1 'spectrum display' . 51031 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51031 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version any _Software.DOI . _Software.Details 'NMRPipe spectral processing and analysis tools' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51031 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51031 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Telemark _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51031 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51031 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51031 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 51031 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1 . . . . . 51031 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51031 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift _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 $chem_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' . . . 51031 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 $software_1 . . 51031 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 TYR H H 1 8.201316167 0.02273802994 . . . . . . . 4 TYR H . 51031 1 2 . 1 . 1 4 4 TYR N N 15 116.528888 0.09542145827 . . . . . . . 4 TYR N . 51031 1 3 . 1 . 1 5 5 ILE H H 1 7.806170296 0.01391930008 . . . . . . . 5 ILE H . 51031 1 4 . 1 . 1 5 5 ILE N N 15 120.5091719 0.0649512742 . . . . . . . 5 ILE N . 51031 1 5 . 1 . 1 6 6 TYR H H 1 7.014326327 0.02016432047 . . . . . . . 6 TYR H . 51031 1 6 . 1 . 1 6 6 TYR N N 15 119.0097825 0.08725998939 . . . . . . . 6 TYR N . 51031 1 7 . 1 . 1 7 7 LEU H H 1 7.770103218 0.003711597844 . . . . . . . 7 LEU H . 51031 1 8 . 1 . 1 7 7 LEU N N 15 119.8311674 0.09016620653 . . . . . . . 7 LEU N . 51031 1 9 . 1 . 1 8 8 GLY H H 1 8.667834998 0.007163877636 . . . . . . . 8 GLY H . 51031 1 10 . 1 . 1 8 8 GLY N N 15 106.3768301 0.03719533455 . . . . . . . 8 GLY N . 51031 1 11 . 1 . 1 9 9 GLY H H 1 8.763487723 0.01297825171 . . . . . . . 9 GLY H . 51031 1 12 . 1 . 1 9 9 GLY N N 15 109.4393818 0.04554021918 . . . . . . . 9 GLY N . 51031 1 13 . 1 . 1 10 10 ALA H H 1 8.901609017 0.004424340719 . . . . . . . 10 ALA H . 51031 1 14 . 1 . 1 10 10 ALA N N 15 124.6666467 0.0343369026 . . . . . . . 10 ALA N . 51031 1 15 . 1 . 1 17 17 GLY H H 1 8.446016245 0.01273925211 . . . . . . . 17 GLY H . 51031 1 16 . 1 . 1 17 17 GLY N N 15 108.4162206 0.1489749734 . . . . . . . 17 GLY N . 51031 1 17 . 1 . 1 21 21 MET H H 1 8.18861667 0.01698857605 . . . . . . . 21 MET H . 51031 1 18 . 1 . 1 21 21 MET N N 15 121.603335 0.058508847 . . . . . . . 21 MET N . 51031 1 19 . 1 . 1 22 22 LYS H H 1 7.630564527 0.0117442821 . . . . . . . 22 LYS H . 51031 1 20 . 1 . 1 22 22 LYS N N 15 124.8654373 0.01116982379 . . . . . . . 22 LYS N . 51031 1 21 . 1 . 1 23 23 PHE H H 1 7.459700374 0.007745983212 . . . . . . . 23 PHE H . 51031 1 22 . 1 . 1 23 23 PHE N N 15 118.794263 0.02637845868 . . . . . . . 23 PHE N . 51031 1 23 . 1 . 1 24 24 SER H H 1 7.961635525 0.01040831981 . . . . . . . 24 SER H . 51031 1 24 . 1 . 1 24 24 SER N N 15 113.7807722 0.05769730664 . . . . . . . 24 SER N . 51031 1 25 . 1 . 1 25 25 GLU H H 1 7.711804013 0.01465447787 . . . . . . . 25 GLU H . 51031 1 26 . 1 . 1 25 25 GLU N N 15 121.1441228 0.03534132546 . . . . . . . 25 GLU N . 51031 1 27 . 1 . 1 26 26 GLY H H 1 9.375161294 0.007300850588 . . . . . . . 26 GLY H . 51031 1 28 . 1 . 1 26 26 GLY N N 15 112.039979 0.01730406919 . . . . . . . 26 GLY N . 51031 1 29 . 1 . 1 27 27 PHE H H 1 7.933077002 0.02004629236 . . . . . . . 27 PHE H . 51031 1 30 . 1 . 1 27 27 PHE N N 15 113.542557 0.1975733875 . . . . . . . 27 PHE N . 51031 1 31 . 1 . 1 28 28 THR H H 1 7.531574062 0.004019977553 . . . . . . . 28 THR H . 51031 1 32 . 1 . 1 28 28 THR N N 15 102.4831592 0.07361416647 . . . . . . . 28 THR N . 51031 1 33 . 1 . 1 29 29 ARG H H 1 7.393875975 0.009411225795 . . . . . . . 29 ARG H . 51031 1 34 . 1 . 1 29 29 ARG N N 15 119.8678567 0.08272709035 . . . . . . . 29 ARG N . 51031 1 35 . 1 . 1 30 30 LEU H H 1 9.073751312 0.006690073989 . . . . . . . 30 LEU H . 51031 1 36 . 1 . 1 30 30 LEU N N 15 131.1984356 0.01987546536 . . . . . . . 30 LEU N . 51031 1 37 . 1 . 1 31 31 TRP H H 1 9.321691551 0.02902289208 . . . . . . . 31 TRP H . 51031 1 38 . 1 . 1 31 31 TRP N N 15 119.2119593 0.04186225089 . . . . . . . 31 TRP N . 51031 1 39 . 1 . 1 33 33 SER H H 1 7.399821393 0.02501573235 . . . . . . . 33 SER H . 51031 1 40 . 1 . 1 33 33 SER N N 15 115.8946026 0.07195256391 . . . . . . . 33 SER N . 51031 1 41 . 1 . 1 34 34 VAL H H 1 8.38720346 0.02063456165 . . . . . . . 34 VAL H . 51031 1 42 . 1 . 1 34 34 VAL N N 15 122.043075 0.05862339913 . . . . . . . 34 VAL N . 51031 1 43 . 1 . 1 35 35 GLY H H 1 8.809581978 0.006585870991 . . . . . . . 35 GLY H . 51031 1 44 . 1 . 1 35 35 GLY N N 15 105.0827329 0.05507800004 . . . . . . . 35 GLY N . 51031 1 45 . 1 . 1 36 36 THR H H 1 8.237537996 0.007032102434 . . . . . . . 36 THR H . 51031 1 46 . 1 . 1 36 36 THR N N 15 121.060076 0.04572017768 . . . . . . . 36 THR N . 51031 1 47 . 1 . 1 37 37 ILE H H 1 7.475111586 0.02190157076 . . . . . . . 37 ILE H . 51031 1 48 . 1 . 1 37 37 ILE N N 15 119.3034848 0.03220276124 . . . . . . . 37 ILE N . 51031 1 49 . 1 . 1 38 38 ILE H H 1 8.30977202 0.01192492562 . . . . . . . 38 ILE H . 51031 1 50 . 1 . 1 38 38 ILE N N 15 118.8153882 0.06580117389 . . . . . . . 38 ILE N . 51031 1 51 . 1 . 1 39 39 CYS H H 1 8.144908289 0.04304493108 . . . . . . . 39 CYS H . 51031 1 52 . 1 . 1 39 39 CYS N N 15 116.9680492 0.2068545043 . . . . . . . 39 CYS N . 51031 1 53 . 1 . 1 40 40 TYR H H 1 8.521800333 0.009475462333 . . . . . . . 40 TYR H . 51031 1 54 . 1 . 1 40 40 TYR N N 15 119.0890401 0.03713461065 . . . . . . . 40 TYR N . 51031 1 55 . 1 . 1 41 41 CYS H H 1 8.498276531 0.01400239474 . . . . . . . 41 CYS H . 51031 1 56 . 1 . 1 41 41 CYS N N 15 117.8972717 0.05002778599 . . . . . . . 41 CYS N . 51031 1 57 . 1 . 1 42 42 ALA H H 1 8.349787943 0.01673718605 . . . . . . . 42 ALA H . 51031 1 58 . 1 . 1 42 42 ALA N N 15 119.8122665 0.1403821028 . . . . . . . 42 ALA N . 51031 1 59 . 1 . 1 43 43 SER H H 1 8.547789253 0.0108944241 . . . . . . . 43 SER H . 51031 1 60 . 1 . 1 43 43 SER N N 15 112.4218204 0.04082225107 . . . . . . . 43 SER N . 51031 1 61 . 1 . 1 49 49 GLN H H 1 7.377644056 0.0204690498 . . . . . . . 49 GLN H . 51031 1 62 . 1 . 1 49 49 GLN N N 15 114.3932937 0.133277767 . . . . . . . 49 GLN N . 51031 1 63 . 1 . 1 51 51 LEU H H 1 7.240752058 0.02765874776 . . . . . . . 51 LEU H . 51031 1 64 . 1 . 1 51 51 LEU N N 15 120.0075072 0.1522035368 . . . . . . . 51 LEU N . 51031 1 65 . 1 . 1 52 52 ALA H H 1 7.116711226 0.04363890277 . . . . . . . 52 ALA H . 51031 1 66 . 1 . 1 52 52 ALA N N 15 118.9468556 0.03958657645 . . . . . . . 52 ALA N . 51031 1 67 . 1 . 1 53 53 TYR H H 1 7.661160569 0.01744237655 . . . . . . . 53 TYR H . 51031 1 68 . 1 . 1 53 53 TYR N N 15 113.667557 0.04684600738 . . . . . . . 53 TYR N . 51031 1 69 . 1 . 1 56 56 THR H H 1 8.214114912 0.0188245921 . . . . . . . 56 THR H . 51031 1 70 . 1 . 1 56 56 THR N N 15 118.3591675 0.09223857746 . . . . . . . 56 THR N . 51031 1 71 . 1 . 1 57 57 GLY H H 1 8.735324424 0.006050458479 . . . . . . . 57 GLY H . 51031 1 72 . 1 . 1 57 57 GLY N N 15 107.5498836 0.05471462159 . . . . . . . 57 GLY N . 51031 1 73 . 1 . 1 58 58 ILE H H 1 6.844307502 0.01598958481 . . . . . . . 58 ILE H . 51031 1 74 . 1 . 1 58 58 ILE N N 15 119.4672373 0.04570611484 . . . . . . . 58 ILE N . 51031 1 75 . 1 . 1 59 59 ALA H H 1 7.928982045 0.01632786727 . . . . . . . 59 ALA H . 51031 1 76 . 1 . 1 59 59 ALA N N 15 121.1518935 0.08892160122 . . . . . . . 59 ALA N . 51031 1 77 . 1 . 1 60 60 TYR H H 1 8.777636455 0.04658333558 . . . . . . . 60 TYR H . 51031 1 78 . 1 . 1 60 60 TYR N N 15 115.2256711 0.2830513354 . . . . . . . 60 TYR N . 51031 1 79 . 1 . 1 65 65 GLY H H 1 8.288307554 0.01070775042 . . . . . . . 65 GLY H . 51031 1 80 . 1 . 1 65 65 GLY N N 15 108.3592941 0.05833320256 . . . . . . . 65 GLY N . 51031 1 81 . 1 . 1 66 66 VAL H H 1 8.867236025 0.04373174745 . . . . . . . 66 VAL H . 51031 1 82 . 1 . 1 66 66 VAL N N 15 119.8789168 0.09568586431 . . . . . . . 66 VAL N . 51031 1 83 . 1 . 1 67 67 GLY H H 1 7.281173641 0.04363731963 . . . . . . . 67 GLY H . 51031 1 84 . 1 . 1 67 67 GLY N N 15 106.7111197 0.01357358614 . . . . . . . 67 GLY N . 51031 1 85 . 1 . 1 68 68 ILE H H 1 8.27282664 0.003705253181 . . . . . . . 68 ILE H . 51031 1 86 . 1 . 1 68 68 ILE N N 15 120.107725 0.05757587869 . . . . . . . 68 ILE N . 51031 1 87 . 1 . 1 69 69 VAL H H 1 7.407411721 0.01811108912 . . . . . . . 69 VAL H . 51031 1 88 . 1 . 1 69 69 VAL N N 15 119.5799279 0.04991021052 . . . . . . . 69 VAL N . 51031 1 89 . 1 . 1 73 73 LEU H H 1 8.293048536 0 . . . . . . . 73 LEU H . 51031 1 90 . 1 . 1 73 73 LEU N N 15 123.7631732 0 . . . . . . . 73 LEU N . 51031 1 91 . 1 . 1 75 75 SER H H 1 8.185077422 0.009923193869 . . . . . . . 75 SER H . 51031 1 92 . 1 . 1 75 75 SER N N 15 115.1248654 0.03608761534 . . . . . . . 75 SER N . 51031 1 93 . 1 . 1 76 76 TRP H H 1 7.712080504 0.01069202846 . . . . . . . 76 TRP H . 51031 1 94 . 1 . 1 76 76 TRP N N 15 124.8526625 0.03587003577 . . . . . . . 76 TRP N . 51031 1 95 . 1 . 1 77 77 GLY H H 1 8.169198436 0.02099605953 . . . . . . . 77 GLY H . 51031 1 96 . 1 . 1 77 77 GLY N N 15 103.8119694 0.01157751759 . . . . . . . 77 GLY N . 51031 1 97 . 1 . 1 78 78 PHE H H 1 8.457003308 0.008160781692 . . . . . . . 78 PHE H . 51031 1 98 . 1 . 1 78 78 PHE N N 15 114.5802514 0.05119361021 . . . . . . . 78 PHE N . 51031 1 99 . 1 . 1 79 79 PHE H H 1 6.821994737 0.007110179874 . . . . . . . 79 PHE H . 51031 1 100 . 1 . 1 79 79 PHE N N 15 112.2091274 0.03554599035 . . . . . . . 79 PHE N . 51031 1 101 . 1 . 1 80 80 GLY H H 1 7.443938732 0.009027921328 . . . . . . . 80 GLY H . 51031 1 102 . 1 . 1 80 80 GLY N N 15 108.8380929 0.005887955881 . . . . . . . 80 GLY N . 51031 1 103 . 1 . 1 81 81 GLN H H 1 7.657071614 0.01746420745 . . . . . . . 81 GLN H . 51031 1 104 . 1 . 1 81 81 GLN N N 15 119.4043202 0.08440373378 . . . . . . . 81 GLN N . 51031 1 105 . 1 . 1 82 82 ARG H H 1 7.766893882 0.01451770747 . . . . . . . 82 ARG H . 51031 1 106 . 1 . 1 82 82 ARG N N 15 125.773673 0.08184347199 . . . . . . . 82 ARG N . 51031 1 107 . 1 . 1 83 83 LEU H H 1 6.564334654 0.1086110824 . . . . . . . 83 LEU H . 51031 1 108 . 1 . 1 83 83 LEU N N 15 122.7883489 0.2386007629 . . . . . . . 83 LEU N . 51031 1 109 . 1 . 1 84 84 ASP H H 1 7.475858251 0.008598856111 . . . . . . . 84 ASP H . 51031 1 110 . 1 . 1 84 84 ASP N N 15 119.0448083 0.02981607663 . . . . . . . 84 ASP N . 51031 1 111 . 1 . 1 85 85 LEU H H 1 8.719994558 0.00333485465 . . . . . . . 85 LEU H . 51031 1 112 . 1 . 1 85 85 LEU N N 15 118.4945464 0.0167378734 . . . . . . . 85 LEU N . 51031 1 113 . 1 . 1 87 87 ALA H H 1 7.524921879 0.01116308591 . . . . . . . 87 ALA H . 51031 1 114 . 1 . 1 87 87 ALA N N 15 117.4087235 0.03192827114 . . . . . . . 87 ALA N . 51031 1 115 . 1 . 1 88 88 ILE H H 1 8.287132411 0.01761617028 . . . . . . . 88 ILE H . 51031 1 116 . 1 . 1 88 88 ILE N N 15 118.374777 0.02447143099 . . . . . . . 88 ILE N . 51031 1 117 . 1 . 1 89 89 ILE H H 1 8.711985507 0.01833443184 . . . . . . . 89 ILE H . 51031 1 118 . 1 . 1 89 89 ILE N N 15 119.2439214 0.03328918387 . . . . . . . 89 ILE N . 51031 1 119 . 1 . 1 90 90 GLY H H 1 8.818124173 0.006312739497 . . . . . . . 90 GLY H . 51031 1 120 . 1 . 1 90 90 GLY N N 15 107.3044999 0.0435736456 . . . . . . . 90 GLY N . 51031 1 121 . 1 . 1 91 91 MET H H 1 8.665675452 0.01123195058 . . . . . . . 91 MET H . 51031 1 122 . 1 . 1 91 91 MET N N 15 120.6986059 0.05379466048 . . . . . . . 91 MET N . 51031 1 123 . 1 . 1 92 92 MET H H 1 8.548868238 0.01345661029 . . . . . . . 92 MET H . 51031 1 124 . 1 . 1 92 92 MET N N 15 119.9884879 0.02615050305 . . . . . . . 92 MET N . 51031 1 125 . 1 . 1 102 102 ASN H H 1 7.364134263 0.03729931648 . . . . . . . 102 ASN H . 51031 1 126 . 1 . 1 102 102 ASN N N 15 114.2682247 0.120978037 . . . . . . . 102 ASN N . 51031 1 127 . 1 . 1 103 103 LEU H H 1 8.325097483 0.02534537737 . . . . . . . 103 LEU H . 51031 1 128 . 1 . 1 103 103 LEU N N 15 114.8191774 0.1906610658 . . . . . . . 103 LEU N . 51031 1 129 . 1 . 1 104 104 LEU H H 1 7.707594997 0.01194618168 . . . . . . . 104 LEU H . 51031 1 130 . 1 . 1 104 104 LEU N N 15 114.2921833 0.04076290292 . . . . . . . 104 LEU N . 51031 1 131 . 1 . 1 105 105 SER H H 1 7.117816243 0.003379252193 . . . . . . . 105 SER H . 51031 1 132 . 1 . 1 105 105 SER N N 15 112.5926799 0.155200677 . . . . . . . 105 SER N . 51031 1 133 . 1 . 1 106 106 ARG H H 1 9.302385318 0.05083456655 . . . . . . . 106 ARG H . 51031 1 134 . 1 . 1 106 106 ARG N N 15 127.2147074 0.1538258296 . . . . . . . 106 ARG N . 51031 1 135 . 1 . 1 107 107 SER H H 1 8.411176687 0.03562815486 . . . . . . . 107 SER H . 51031 1 136 . 1 . 1 107 107 SER N N 15 117.2333159 0.08966902962 . . . . . . . 107 SER N . 51031 1 137 . 1 . 1 108 108 THR H H 1 7.758573528 0.05016475188 . . . . . . . 108 THR H . 51031 1 138 . 1 . 1 108 108 THR N N 15 117.045262 0.1634675467 . . . . . . . 108 THR N . 51031 1 139 . 1 . 1 110 110 HIS H H 1 7.882433415 0.03437556199 . . . . . . . 110 HIS H . 51031 1 140 . 1 . 1 110 110 HIS N N 15 123.5590716 0.04128546021 . . . . . . . 110 HIS N . 51031 1 141 . 2 . 1 2 2 ASN H H 1 8.385437831 0.006361496986 . . . . . . . 2 ASN H . 51031 1 142 . 2 . 1 2 2 ASN N N 15 122.616457 0.05634282087 . . . . . . . 2 ASN N . 51031 1 143 . 2 . 1 4 4 TYR H H 1 8.371470332 0.02077938387 . . . . . . . 4 TYR H . 51031 1 144 . 2 . 1 4 4 TYR N N 15 116.5122628 0.02324648419 . . . . . . . 4 TYR N . 51031 1 145 . 2 . 1 5 5 ILE H H 1 7.775259424 0.03868897694 . . . . . . . 5 ILE H . 51031 1 146 . 2 . 1 5 5 ILE N N 15 121.2195345 0.01605872237 . . . . . . . 5 ILE N . 51031 1 147 . 2 . 1 6 6 TYR H H 1 6.890934255 0.01724178968 . . . . . . . 6 TYR H . 51031 1 148 . 2 . 1 6 6 TYR N N 15 118.9604387 0.07100086575 . . . . . . . 6 TYR N . 51031 1 149 . 2 . 1 7 7 LEU H H 1 7.97395535 0.007421763929 . . . . . . . 7 LEU H . 51031 1 150 . 2 . 1 7 7 LEU N N 15 119.9945403 0.01945933634 . . . . . . . 7 LEU N . 51031 1 151 . 2 . 1 8 8 GLY H H 1 8.749434371 0.007304613421 . . . . . . . 8 GLY H . 51031 1 152 . 2 . 1 8 8 GLY N N 15 106.4956037 0.01505271771 . . . . . . . 8 GLY N . 51031 1 153 . 2 . 1 9 9 GLY H H 1 8.745193712 0.0125765151 . . . . . . . 9 GLY H . 51031 1 154 . 2 . 1 9 9 GLY N N 15 109.4365235 0.05740444879 . . . . . . . 9 GLY N . 51031 1 155 . 2 . 1 10 10 ALA H H 1 8.845291091 0.02002528489 . . . . . . . 10 ALA H . 51031 1 156 . 2 . 1 10 10 ALA N N 15 124.8747483 0.05311131557 . . . . . . . 10 ALA N . 51031 1 157 . 2 . 1 11 11 ILE H H 1 8.524947682 0.01646420686 . . . . . . . 11 ILE H . 51031 1 158 . 2 . 1 11 11 ILE N N 15 122.696726 0.1543705617 . . . . . . . 11 ILE N . 51031 1 159 . 2 . 1 12 12 LEU H H 1 8.324175285 0.01428322089 . . . . . . . 12 LEU H . 51031 1 160 . 2 . 1 12 12 LEU N N 15 120.2094184 0.04742779467 . . . . . . . 12 LEU N . 51031 1 161 . 2 . 1 13 13 ALA H H 1 8.421148474 0.04379666663 . . . . . . . 13 ALA H . 51031 1 162 . 2 . 1 13 13 ALA N N 15 118.9775211 0.07504881191 . . . . . . . 13 ALA N . 51031 1 163 . 2 . 1 16 16 ILE H H 1 8.615280542 0.02052560091 . . . . . . . 16 ILE H . 51031 1 164 . 2 . 1 16 16 ILE N N 15 122.3069085 0.0263004351 . . . . . . . 16 ILE N . 51031 1 165 . 2 . 1 17 17 GLY H H 1 8.514349274 0.00972487133 . . . . . . . 17 GLY H . 51031 1 166 . 2 . 1 17 17 GLY N N 15 108.4991985 0.01704045449 . . . . . . . 17 GLY N . 51031 1 167 . 2 . 1 20 20 LEU H H 1 8.305512541 0.01156106114 . . . . . . . 20 LEU H . 51031 1 168 . 2 . 1 20 20 LEU N N 15 120.7468994 0.05980857036 . . . . . . . 20 LEU N . 51031 1 169 . 2 . 1 21 21 MET H H 1 8.241772099 0.02831075181 . . . . . . . 21 MET H . 51031 1 170 . 2 . 1 21 21 MET N N 15 121.2134811 0.165095706 . . . . . . . 21 MET N . 51031 1 171 . 2 . 1 22 22 LYS H H 1 7.724868527 0.02414833665 . . . . . . . 22 LYS H . 51031 1 172 . 2 . 1 22 22 LYS N N 15 122.4399498 0.108181076 . . . . . . . 22 LYS N . 51031 1 173 . 2 . 1 23 23 PHE H H 1 7.594132572 0.02445413498 . . . . . . . 23 PHE H . 51031 1 174 . 2 . 1 23 23 PHE N N 15 117.7886181 0.07144612763 . . . . . . . 23 PHE N . 51031 1 175 . 2 . 1 24 24 SER H H 1 7.900933148 0.005899046877 . . . . . . . 24 SER H . 51031 1 176 . 2 . 1 24 24 SER N N 15 115.0014151 0.05092470974 . . . . . . . 24 SER N . 51031 1 177 . 2 . 1 25 25 GLU H H 1 8.118814004 0.02271974208 . . . . . . . 25 GLU H . 51031 1 178 . 2 . 1 25 25 GLU N N 15 122.129342 0.02855996322 . . . . . . . 25 GLU N . 51031 1 179 . 2 . 1 26 26 GLY H H 1 9.132611651 0.005412086654 . . . . . . . 26 GLY H . 51031 1 180 . 2 . 1 26 26 GLY N N 15 112.9170119 0.0234757269 . . . . . . . 26 GLY N . 51031 1 181 . 2 . 1 27 27 PHE H H 1 7.921851652 0.01522593136 . . . . . . . 27 PHE H . 51031 1 182 . 2 . 1 27 27 PHE N N 15 113.935826 0.09093788634 . . . . . . . 27 PHE N . 51031 1 183 . 2 . 1 28 28 THR H H 1 7.555806256 0.002397207596 . . . . . . . 28 THR H . 51031 1 184 . 2 . 1 28 28 THR N N 15 102.3907291 0.04349034656 . . . . . . . 28 THR N . 51031 1 185 . 2 . 1 29 29 ARG H H 1 7.546090157 0.008274877464 . . . . . . . 29 ARG H . 51031 1 186 . 2 . 1 29 29 ARG N N 15 120.6870175 0.02523683234 . . . . . . . 29 ARG N . 51031 1 187 . 2 . 1 30 30 LEU H H 1 8.941139311 0.007890986639 . . . . . . . 30 LEU H . 51031 1 188 . 2 . 1 30 30 LEU N N 15 130.9151696 0.02286571178 . . . . . . . 30 LEU N . 51031 1 189 . 2 . 1 31 31 TRP H H 1 9.20258677 0.03086031037 . . . . . . . 31 TRP H . 51031 1 190 . 2 . 1 31 31 TRP N N 15 118.7184928 0.04869124875 . . . . . . . 31 TRP N . 51031 1 191 . 2 . 1 33 33 SER H H 1 7.279558424 0.01352500294 . . . . . . . 33 SER H . 51031 1 192 . 2 . 1 33 33 SER N N 15 115.6096317 0.04935614928 . . . . . . . 33 SER N . 51031 1 193 . 2 . 1 34 34 VAL H H 1 8.397792519 0.01754854728 . . . . . . . 34 VAL H . 51031 1 194 . 2 . 1 34 34 VAL N N 15 121.8625352 0.0373477392 . . . . . . . 34 VAL N . 51031 1 195 . 2 . 1 35 35 GLY H H 1 8.809764567 0.01735108627 . . . . . . . 35 GLY H . 51031 1 196 . 2 . 1 35 35 GLY N N 15 105.4266964 0.1146091872 . . . . . . . 35 GLY N . 51031 1 197 . 2 . 1 36 36 THR H H 1 8.301654665 0.004761510401 . . . . . . . 36 THR H . 51031 1 198 . 2 . 1 36 36 THR N N 15 121.1620497 0.0650862714 . . . . . . . 36 THR N . 51031 1 199 . 2 . 1 37 37 ILE H H 1 7.495807278 0.008092443897 . . . . . . . 37 ILE H . 51031 1 200 . 2 . 1 37 37 ILE N N 15 119.388378 0.04729443616 . . . . . . . 37 ILE N . 51031 1 201 . 2 . 1 39 39 CYS H H 1 8.28149275 0.02331838614 . . . . . . . 39 CYS H . 51031 1 202 . 2 . 1 39 39 CYS N N 15 116.7232197 0.1975095775 . . . . . . . 39 CYS N . 51031 1 203 . 2 . 1 40 40 TYR H H 1 8.586055525 0.007252577992 . . . . . . . 40 TYR H . 51031 1 204 . 2 . 1 40 40 TYR N N 15 119.0360654 0.09304382652 . . . . . . . 40 TYR N . 51031 1 205 . 2 . 1 41 41 CYS H H 1 8.598336153 0.007401099162 . . . . . . . 41 CYS H . 51031 1 206 . 2 . 1 41 41 CYS N N 15 117.9330519 0.03394627201 . . . . . . . 41 CYS N . 51031 1 207 . 2 . 1 42 42 ALA H H 1 8.391728593 0.01846328595 . . . . . . . 42 ALA H . 51031 1 208 . 2 . 1 42 42 ALA N N 15 119.9782671 0.03847051995 . . . . . . . 42 ALA N . 51031 1 209 . 2 . 1 43 43 SER H H 1 8.455988981 0.007321793148 . . . . . . . 43 SER H . 51031 1 210 . 2 . 1 43 43 SER N N 15 112.0178838 0.07053658957 . . . . . . . 43 SER N . 51031 1 211 . 2 . 1 44 44 PHE H H 1 8.271591279 0.04260864962 . . . . . . . 44 PHE H . 51031 1 212 . 2 . 1 44 44 PHE N N 15 116.118429 0.1550465072 . . . . . . . 44 PHE N . 51031 1 213 . 2 . 1 47 47 LEU H H 1 8.564265708 0.02591471716 . . . . . . . 47 LEU H . 51031 1 214 . 2 . 1 47 47 LEU N N 15 120.9784824 0.01402805971 . . . . . . . 47 LEU N . 51031 1 215 . 2 . 1 48 48 ALA H H 1 8.708764979 0.0284018543 . . . . . . . 48 ALA H . 51031 1 216 . 2 . 1 48 48 ALA N N 15 121.3875008 0.01521008078 . . . . . . . 48 ALA N . 51031 1 217 . 2 . 1 49 49 GLN H H 1 7.330077872 0.01267256884 . . . . . . . 49 GLN H . 51031 1 218 . 2 . 1 49 49 GLN N N 15 114.8168055 0.05283445698 . . . . . . . 49 GLN N . 51031 1 219 . 2 . 1 50 50 THR H H 1 7.447786373 0.01272927804 . . . . . . . 50 THR H . 51031 1 220 . 2 . 1 50 50 THR N N 15 107.4297979 0.1536176301 . . . . . . . 50 THR N . 51031 1 221 . 2 . 1 51 51 LEU H H 1 6.870198586 0.01294619059 . . . . . . . 51 LEU H . 51031 1 222 . 2 . 1 51 51 LEU N N 15 117.8417852 0.02287085127 . . . . . . . 51 LEU N . 51031 1 223 . 2 . 1 52 52 ALA H H 1 7.046412161 0.01534109824 . . . . . . . 52 ALA H . 51031 1 224 . 2 . 1 52 52 ALA N N 15 120.0414167 0.02697296402 . . . . . . . 52 ALA N . 51031 1 225 . 2 . 1 53 53 TYR H H 1 7.491462663 0.009914401922 . . . . . . . 53 TYR H . 51031 1 226 . 2 . 1 53 53 TYR N N 15 113.1434687 0.02141024885 . . . . . . . 53 TYR N . 51031 1 227 . 2 . 1 56 56 THR H H 1 9.148705102 0.004954563995 . . . . . . . 56 THR H . 51031 1 228 . 2 . 1 56 56 THR N N 15 124.5900294 0.06644112805 . . . . . . . 56 THR N . 51031 1 229 . 2 . 1 57 57 GLY H H 1 10.06686059 0.003043905527 . . . . . . . 57 GLY H . 51031 1 230 . 2 . 1 57 57 GLY N N 15 107.1751012 0.03306850605 . . . . . . . 57 GLY N . 51031 1 231 . 2 . 1 58 58 ILE H H 1 6.519483837 0.002820481315 . . . . . . . 58 ILE H . 51031 1 232 . 2 . 1 58 58 ILE N N 15 118.3943584 0.05009259627 . . . . . . . 58 ILE N . 51031 1 233 . 2 . 1 60 60 TYR H H 1 8.593925 0.03012078208 . . . . . . . 60 TYR H . 51031 1 234 . 2 . 1 60 60 TYR N N 15 115.881448 0.06435625801 . . . . . . . 60 TYR N . 51031 1 235 . 2 . 1 65 65 GLY H H 1 8.742639053 0.009112611615 . . . . . . . 65 GLY H . 51031 1 236 . 2 . 1 65 65 GLY N N 15 107.7111712 0.05559104547 . . . . . . . 65 GLY N . 51031 1 237 . 2 . 1 66 66 VAL H H 1 8.960094852 0.018674991 . . . . . . . 66 VAL H . 51031 1 238 . 2 . 1 66 66 VAL N N 15 120.3401864 0.08113249083 . . . . . . . 66 VAL N . 51031 1 239 . 2 . 1 67 67 GLY H H 1 7.117580015 0.01734703538 . . . . . . . 67 GLY H . 51031 1 240 . 2 . 1 67 67 GLY N N 15 106.0407645 0.1017183886 . . . . . . . 67 GLY N . 51031 1 241 . 2 . 1 69 69 VAL H H 1 7.614576381 0.005643525225 . . . . . . . 69 VAL H . 51031 1 242 . 2 . 1 69 69 VAL N N 15 123.0040082 0.1062774354 . . . . . . . 69 VAL N . 51031 1 243 . 2 . 1 70 70 LEU H H 1 8.210695174 0.005955923202 . . . . . . . 70 LEU H . 51031 1 244 . 2 . 1 70 70 LEU N N 15 117.403436 0.08505085065 . . . . . . . 70 LEU N . 51031 1 245 . 2 . 1 71 71 ILE H H 1 8.820193416 0.0164537498 . . . . . . . 71 ILE H . 51031 1 246 . 2 . 1 71 71 ILE N N 15 119.089351 0.08113737577 . . . . . . . 71 ILE N . 51031 1 247 . 2 . 1 72 72 SER H H 1 7.96004168 0.0183400773 . . . . . . . 72 SER H . 51031 1 248 . 2 . 1 72 72 SER N N 15 119.4285875 0.06248008735 . . . . . . . 72 SER N . 51031 1 249 . 2 . 1 73 73 LEU H H 1 8.127474395 0.0253261964 . . . . . . . 73 LEU H . 51031 1 250 . 2 . 1 73 73 LEU N N 15 121.3008832 0.1955569659 . . . . . . . 73 LEU N . 51031 1 251 . 2 . 1 74 74 LEU H H 1 8.656352523 0.01372367437 . . . . . . . 74 LEU H . 51031 1 252 . 2 . 1 74 74 LEU N N 15 119.9878302 0.08069175659 . . . . . . . 74 LEU N . 51031 1 253 . 2 . 1 75 75 SER H H 1 8.498484658 0.01997379714 . . . . . . . 75 SER H . 51031 1 254 . 2 . 1 75 75 SER N N 15 117.0060239 0.02258968645 . . . . . . . 75 SER N . 51031 1 255 . 2 . 1 76 76 TRP H H 1 7.797483322 0.007601252322 . . . . . . . 76 TRP H . 51031 1 256 . 2 . 1 76 76 TRP N N 15 124.3465856 0.03264268283 . . . . . . . 76 TRP N . 51031 1 257 . 2 . 1 77 77 GLY H H 1 8.680076856 0.00605821462 . . . . . . . 77 GLY H . 51031 1 258 . 2 . 1 77 77 GLY N N 15 105.2502299 0.04467597258 . . . . . . . 77 GLY N . 51031 1 259 . 2 . 1 78 78 PHE H H 1 8.18875689 0.01407542409 . . . . . . . 78 PHE H . 51031 1 260 . 2 . 1 78 78 PHE N N 15 113.289576 0.08118617169 . . . . . . . 78 PHE N . 51031 1 261 . 2 . 1 79 79 PHE H H 1 7.165900375 0.008973615029 . . . . . . . 79 PHE H . 51031 1 262 . 2 . 1 79 79 PHE N N 15 114.017705 0.02500935398 . . . . . . . 79 PHE N . 51031 1 263 . 2 . 1 80 80 GLY H H 1 7.915902392 0.00161646921 . . . . . . . 80 GLY H . 51031 1 264 . 2 . 1 80 80 GLY N N 15 108.8605862 0.02128896774 . . . . . . . 80 GLY N . 51031 1 265 . 2 . 1 81 81 GLN H H 1 7.735434509 0.00491218382 . . . . . . . 81 GLN H . 51031 1 266 . 2 . 1 81 81 GLN N N 15 120.3059873 0.06195374085 . . . . . . . 81 GLN N . 51031 1 267 . 2 . 1 82 82 ARG H H 1 8.234648549 0.004080046056 . . . . . . . 82 ARG H . 51031 1 268 . 2 . 1 82 82 ARG N N 15 123.7075241 0.02992581831 . . . . . . . 82 ARG N . 51031 1 269 . 2 . 1 83 83 LEU H H 1 8.068773979 0.01500377439 . . . . . . . 83 LEU H . 51031 1 270 . 2 . 1 83 83 LEU N N 15 124.2267528 0.06201925353 . . . . . . . 83 LEU N . 51031 1 271 . 2 . 1 84 84 ASP H H 1 7.451239474 0.009460656052 . . . . . . . 84 ASP H . 51031 1 272 . 2 . 1 84 84 ASP N N 15 120.419955 0.08535900688 . . . . . . . 84 ASP N . 51031 1 273 . 2 . 1 85 85 LEU H H 1 8.725362627 0.005277494307 . . . . . . . 85 LEU H . 51031 1 274 . 2 . 1 85 85 LEU N N 15 118.7566763 0.04530369316 . . . . . . . 85 LEU N . 51031 1 275 . 2 . 1 87 87 ALA H H 1 7.479849273 0.009338610389 . . . . . . . 87 ALA H . 51031 1 276 . 2 . 1 87 87 ALA N N 15 117.5982248 0.03705784687 . . . . . . . 87 ALA N . 51031 1 277 . 2 . 1 88 88 ILE H H 1 7.914612284 0.002506895962 . . . . . . . 88 ILE H . 51031 1 278 . 2 . 1 88 88 ILE N N 15 117.9438332 0.01174200696 . . . . . . . 88 ILE N . 51031 1 279 . 2 . 1 89 89 ILE H H 1 8.663487323 0.01698324212 . . . . . . . 89 ILE H . 51031 1 280 . 2 . 1 89 89 ILE N N 15 119.4124655 0.05473664839 . . . . . . . 89 ILE N . 51031 1 281 . 2 . 1 90 90 GLY H H 1 8.801652381 0.002840713956 . . . . . . . 90 GLY H . 51031 1 282 . 2 . 1 90 90 GLY N N 15 107.2546182 0.01196116326 . . . . . . . 90 GLY N . 51031 1 283 . 2 . 1 91 91 MET H H 1 8.551602121 0.003820534706 . . . . . . . 91 MET H . 51031 1 284 . 2 . 1 91 91 MET N N 15 119.6195914 0.01935501806 . . . . . . . 91 MET N . 51031 1 285 . 2 . 1 95 95 CYS H H 1 8.108001658 0.007168967018 . . . . . . . 95 CYS H . 51031 1 286 . 2 . 1 95 95 CYS N N 15 115.9416653 0.03562445161 . . . . . . . 95 CYS N . 51031 1 287 . 2 . 1 100 100 ILE H H 1 8.379816972 0.01186960406 . . . . . . . 100 ILE H . 51031 1 288 . 2 . 1 100 100 ILE N N 15 118.8403848 0.05986464863 . . . . . . . 100 ILE N . 51031 1 289 . 2 . 1 101 101 ILE H H 1 7.774915289 0.009240969135 . . . . . . . 101 ILE H . 51031 1 290 . 2 . 1 101 101 ILE N N 15 118.4206986 0.02385540642 . . . . . . . 101 ILE N . 51031 1 291 . 2 . 1 102 102 ASN H H 1 8.152835766 0.01069233421 . . . . . . . 102 ASN H . 51031 1 292 . 2 . 1 102 102 ASN N N 15 115.2795185 0.04570751872 . . . . . . . 102 ASN N . 51031 1 293 . 2 . 1 103 103 LEU H H 1 8.436785461 0.01005416465 . . . . . . . 103 LEU H . 51031 1 294 . 2 . 1 103 103 LEU N N 15 114.5118421 0.03704826158 . . . . . . . 103 LEU N . 51031 1 295 . 2 . 1 104 104 LEU H H 1 7.760567042 0.01507954366 . . . . . . . 104 LEU H . 51031 1 296 . 2 . 1 104 104 LEU N N 15 114.1201785 0.05035890835 . . . . . . . 104 LEU N . 51031 1 297 . 2 . 1 105 105 SER H H 1 7.516646088 0.002517282297 . . . . . . . 105 SER H . 51031 1 298 . 2 . 1 105 105 SER N N 15 111.7643677 0.04553872143 . . . . . . . 105 SER N . 51031 1 299 . 2 . 1 106 106 ARG H H 1 10.04294375 0.01395803139 . . . . . . . 106 ARG H . 51031 1 300 . 2 . 1 106 106 ARG N N 15 129.0644103 0.0319402016 . . . . . . . 106 ARG N . 51031 1 301 . 2 . 1 107 107 SER H H 1 8.527438161 0.0102456582 . . . . . . . 107 SER H . 51031 1 302 . 2 . 1 107 107 SER N N 15 117.6867699 0.07548886987 . . . . . . . 107 SER N . 51031 1 303 . 2 . 1 108 108 THR H H 1 7.621818439 0.02807084419 . . . . . . . 108 THR H . 51031 1 304 . 2 . 1 108 108 THR N N 15 114.0847079 0.1325084469 . . . . . . . 108 THR N . 51031 1 305 . 2 . 1 110 110 HIS H H 1 7.773753218 0.03927358002 . . . . . . . 110 HIS H . 51031 1 306 . 2 . 1 110 110 HIS N N 15 123.3921271 0.0869593121 . . . . . . . 110 HIS N . 51031 1 stop_ save_