data_18659 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18659 _Entry.Title ; NMR solution structure of peptide epsilon(103-120) from Mycobacterium tuberculosis F-ATPsynthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-14 _Entry.Accession_date 2012-08-14 _Entry.Last_release_date 2013-08-12 _Entry.Original_release_date 2013-08-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Sandip Basak . . . 18659 2 Sankaranarayanan Rishikesan . . . 18659 3 Gerhard Gruber . . . 18659 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' . 18659 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 18659 'epsilon subunit' . 18659 F-ATPsynthase . 18659 'Mycobacterium tuberculosis' . 18659 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18659 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 114 18659 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 1 . . 2013-08-12 2012-08-14 original author . 18659 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LX5 'BMRB Entry Tracking System' 18659 PDB 2RQ6 'Solution structure of the epsilon subunit of the F1-atpase from thermosynechococcus elongatus BP-1' 18659 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18659 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23089752 _Citation.Full_citation . _Citation.Title 'Variations of subunit {epsilon} of the Mycobacterium tuberculosis F1FO ATP synthase and a novel model for mechanism of action of the TB drug TMC207.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Antimicrob. Agents Chemother.' _Citation.Journal_name_full 'Antimicrobial agents and chemotherapy' _Citation.Journal_volume . _Citation.Journal_issue 57 _Citation.Journal_ASTM 1 _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 168 _Citation.Page_last 176 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Goran Biukovic . . . 18659 1 2 Sandip Basak . . . 18659 1 3 'Malathy Sony Subramanian' Manimekalai . . . 18659 1 4 Sankaranarayanan Rishikesan . . . 18659 1 5 Manfred Roessle . . . 18659 1 6 Thomas Dick . . . 18659 1 7 Srinivasa Rao . P.S. . 18659 1 8 Cornelia Hunke . . . 18659 1 9 Gerhard Gruber . . . 18659 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18659 _Assembly.ID 1 _Assembly.Name 'peptide epsilon(103-120)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'peptide epsilon(103-120)' 1 $epsilon_103-120 A . yes native no no . . . 18659 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_epsilon_103-120 _Entity.Sf_category entity _Entity.Sf_framecode epsilon_103-120 _Entity.Entry_ID 18659 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name epsilon_103-120 _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 DPRIAARGRARLRAVGAI _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1924.300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LX5 . "Nmr Solution Structure Of Peptide Epsilon(103-120) From Mycobacterium Tuberculosis F-atpsynthase" . . . . . 100.00 18 100.00 100.00 6.97e-01 . . . . 18659 1 2 no DBJ BAH25634 . "FOF1 ATP synthase subunit epsilon [Mycobacterium bovis BCG str. Tokyo 172]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 3 no DBJ BAL65266 . "F0F1 ATP synthase subunit epsilon [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 4 no DBJ BAQ05285 . "F0F1 ATP synthase subunit epsilon [Mycobacterium tuberculosis str. Kurono]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 5 no DBJ GAA45059 . "F0F1 ATP synthase subunit epsilon [Mycobacterium tuberculosis NCGM2209]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 6 no EMBL CAC31527 . "ATP synthase [epsilon] chain [Mycobacterium leprae]" . . . . . 100.00 121 100.00 100.00 1.99e-01 . . . . 18659 1 7 no EMBL CAL71358 . "PRobable ATP synthase epsilon chain atpC [Mycobacterium bovis BCG str. Pasteur 1173P2]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 8 no EMBL CAR71241 . "ATP synthase [epsilon] chain [Mycobacterium leprae Br4923]" . . . . . 100.00 121 100.00 100.00 1.99e-01 . . . . 18659 1 9 no EMBL CCC26405 . "putative ATP synthase epsilon chain ATPC [Mycobacterium africanum GM041182]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 10 no EMBL CCC43660 . "putative ATP synthase epsilon chain ATPC [Mycobacterium canettii CIPT 140010059]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 11 no GB AAA63105 . "atpC [Mycobacterium leprae]" . . . . . 100.00 124 100.00 100.00 2.19e-01 . . . . 18659 1 12 no GB AAK45613 . "ATP synthase F1, epsilon subunit [Mycobacterium tuberculosis CDC1551]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 13 no GB ABQ73060 . "ATP synthase epsilon chain AtpC [Mycobacterium tuberculosis H37Ra]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 14 no GB ABR05681 . "ATP synthase epsilon subunit atpC [Mycobacterium tuberculosis F11]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 15 no GB ACT25749 . "ATP synthase subunit epsilon atpC [Mycobacterium tuberculosis KZN 1435]" . . . . . 100.00 143 100.00 100.00 3.61e-01 . . . . 18659 1 16 no PIR T09973 . "H+-transporting two-sector ATPase (EC 3.6.3.14) epsilon chain - Mycobacterium leprae [Mycobacterium leprae]" . . . . . 100.00 124 100.00 100.00 2.19e-01 . . . . 18659 1 17 no REF NP_215827 . "ATP synthase subunit epsilon [Mycobacterium tuberculosis H37Rv]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 18 no REF NP_301840 . "ATP synthase F0F1 subunit epsilon [Mycobacterium leprae TN]" . . . . . 100.00 121 100.00 100.00 1.99e-01 . . . . 18659 1 19 no REF NP_854997 . "ATP synthase F0F1 subunit epsilon [Mycobacterium bovis AF2122/97]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 20 no REF WP_003406708 . "MULTISPECIES: ATP synthase epsilon chain [Mycobacterium]" . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 21 no REF WP_007773895 . "MULTISPECIES: F0F1 ATP synthase subunit epsilon [Mycobacterium]" . . . . . 100.00 121 100.00 100.00 1.95e-01 . . . . 18659 1 22 no SP A1KI99 . "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 23 no SP A5U210 . "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 24 no SP B8ZR43 . "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " . . . . . 100.00 121 100.00 100.00 1.99e-01 . . . . 18659 1 25 no SP C1AMV5 . "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " . . . . . 100.00 121 100.00 100.00 2.01e-01 . . . . 18659 1 26 no SP P45822 . "RecName: Full=ATP synthase epsilon chain; AltName: Full=ATP synthase F1 sector epsilon subunit; AltName: Full=F-ATPase epsilon " . . . . . 100.00 121 100.00 100.00 1.99e-01 . . . . 18659 1 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 ASP . 18659 1 2 2 PRO . 18659 1 3 3 ARG . 18659 1 4 4 ILE . 18659 1 5 5 ALA . 18659 1 6 6 ALA . 18659 1 7 7 ARG . 18659 1 8 8 GLY . 18659 1 9 9 ARG . 18659 1 10 10 ALA . 18659 1 11 11 ARG . 18659 1 12 12 LEU . 18659 1 13 13 ARG . 18659 1 14 14 ALA . 18659 1 15 15 VAL . 18659 1 16 16 GLY . 18659 1 17 17 ALA . 18659 1 18 18 ILE . 18659 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 . ASP 1 1 18659 1 . PRO 2 2 18659 1 . ARG 3 3 18659 1 . ILE 4 4 18659 1 . ALA 5 5 18659 1 . ALA 6 6 18659 1 . ARG 7 7 18659 1 . GLY 8 8 18659 1 . ARG 9 9 18659 1 . ALA 10 10 18659 1 . ARG 11 11 18659 1 . LEU 12 12 18659 1 . ARG 13 13 18659 1 . ALA 14 14 18659 1 . VAL 15 15 18659 1 . GLY 16 16 18659 1 . ALA 17 17 18659 1 . ILE 18 18 18659 1 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 18659 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $epsilon_103-120 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . 18659 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 18659 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $epsilon_103-120 . 'chemical synthesis' 'Mycobacterium tuberculosis' . . . Mycobacterium tuberculosis . . . . . . . . . . . . . . . . . . . . . . . 18659 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18659 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 epsilon103-120 'natural abundance' . . 1 $epsilon_103-120 . . 2 . . mM . . . . 18659 1 2 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 18659 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18659 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 18659 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 18659 _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 pH 6.5 . pH 18659 1 pressure 1 . atm 18659 1 temperature 298 . K 18659 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18659 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18659 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18659 1 processing 18659 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18659 _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 . . 18659 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18659 2 'chemical shift calculation' 18659 2 'data analysis' 18659 2 'peak picking' 18659 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18659 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18659 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18659 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18659 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18659 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18659 4 'structure solution' 18659 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18659 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18659 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18659 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 18659 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 18659 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18659 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 18659 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18659 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 18659 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 18659 1 2 '2D 1H-1H NOESY' . . . 18659 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 ASP HB2 H 1 2.919 0.007 . . . . . A 1 ASP HB2 . 18659 1 2 . 1 1 1 1 ASP HB3 H 1 2.866 0.002 . . . . . A 1 ASP HB3 . 18659 1 3 . 1 1 1 1 ASP H H 1 8.654 0.001 . 1 . . . A 1 ASP H1 . 18659 1 4 . 1 1 2 2 PRO HA H 1 4.521 0.002 . 1 . . . A 2 PRO HA . 18659 1 5 . 1 1 2 2 PRO HB3 H 1 2.447 0.000 . . . . . A 2 PRO HB3 . 18659 1 6 . 1 1 2 2 PRO HG2 H 1 2.126 0.000 . . . . . A 2 PRO HG2 . 18659 1 7 . 1 1 2 2 PRO HG3 H 1 2.071 0.000 . . . . . A 2 PRO HG3 . 18659 1 8 . 1 1 2 2 PRO HD2 H 1 3.952 0.000 . . . . . A 2 PRO HD2 . 18659 1 9 . 1 1 2 2 PRO HD3 H 1 3.873 0.000 . . . . . A 2 PRO HD3 . 18659 1 10 . 1 1 3 3 ARG H H 1 8.652 0.005 . 1 . . . A 3 ARG H . 18659 1 11 . 1 1 3 3 ARG HA H 1 4.117 0.002 . 1 . . . A 3 ARG HA . 18659 1 12 . 1 1 3 3 ARG HB2 H 1 1.980 0.004 . . . . . A 3 ARG HB2 . 18659 1 13 . 1 1 3 3 ARG HB3 H 1 1.905 0.004 . . . . . A 3 ARG HB3 . 18659 1 14 . 1 1 3 3 ARG HG2 H 1 1.786 0.005 . . . . . A 3 ARG HG2 . 18659 1 15 . 1 1 3 3 ARG HD2 H 1 3.319 0.003 . . . . . A 3 ARG HD2 . 18659 1 16 . 1 1 3 3 ARG HD3 H 1 3.165 0.000 . . . . . A 3 ARG HD3 . 18659 1 17 . 1 1 3 3 ARG HE H 1 8.055 0.005 . 1 . . . A 3 ARG HE . 18659 1 18 . 1 1 4 4 ILE H H 1 7.490 0.003 . 1 . . . A 4 ILE H . 18659 1 19 . 1 1 4 4 ILE HA H 1 3.932 0.002 . 1 . . . A 4 ILE HA . 18659 1 20 . 1 1 4 4 ILE HB H 1 2.056 0.002 . 1 . . . A 4 ILE HB . 18659 1 21 . 1 1 4 4 ILE HG12 H 1 1.622 0.003 . . . . . A 4 ILE HG12 . 18659 1 22 . 1 1 4 4 ILE HG13 H 1 1.301 0.003 . . . . . A 4 ILE HG13 . 18659 1 23 . 1 1 4 4 ILE HG21 H 1 0.992 0.015 . 1 . . . A 4 ILE HG21 . 18659 1 24 . 1 1 4 4 ILE HG22 H 1 0.992 0.015 . 1 . . . A 4 ILE HG22 . 18659 1 25 . 1 1 4 4 ILE HG23 H 1 0.992 0.015 . 1 . . . A 4 ILE HG23 . 18659 1 26 . 1 1 4 4 ILE HD11 H 1 0.952 0.005 . 1 . . . A 4 ILE HD11 . 18659 1 27 . 1 1 4 4 ILE HD12 H 1 0.952 0.005 . 1 . . . A 4 ILE HD12 . 18659 1 28 . 1 1 4 4 ILE HD13 H 1 0.952 0.005 . 1 . . . A 4 ILE HD13 . 18659 1 29 . 1 1 5 5 ALA H H 1 7.788 0.003 . 1 . . . A 5 ALA H . 18659 1 30 . 1 1 5 5 ALA HA H 1 4.224 0.003 . 1 . . . A 5 ALA HA . 18659 1 31 . 1 1 5 5 ALA HB1 H 1 1.508 0.001 . 1 . . . A 5 ALA HB1 . 18659 1 32 . 1 1 5 5 ALA HB2 H 1 1.508 0.001 . 1 . . . A 5 ALA HB2 . 18659 1 33 . 1 1 5 5 ALA HB3 H 1 1.508 0.001 . 1 . . . A 5 ALA HB3 . 18659 1 34 . 1 1 6 6 ALA H H 1 7.971 0.003 . 1 . . . A 6 ALA H . 18659 1 35 . 1 1 6 6 ALA HA H 1 4.168 0.002 . 1 . . . A 6 ALA HA . 18659 1 36 . 1 1 6 6 ALA HB1 H 1 1.536 0.003 . 1 . . . A 6 ALA HB1 . 18659 1 37 . 1 1 6 6 ALA HB2 H 1 1.536 0.003 . 1 . . . A 6 ALA HB2 . 18659 1 38 . 1 1 6 6 ALA HB3 H 1 1.536 0.003 . 1 . . . A 6 ALA HB3 . 18659 1 39 . 1 1 7 7 ARG H H 1 7.914 0.001 . 1 . . . A 7 ARG H . 18659 1 40 . 1 1 7 7 ARG HA H 1 4.181 0.005 . 1 . . . A 7 ARG HA . 18659 1 41 . 1 1 7 7 ARG HB2 H 1 1.986 0.006 . . . . . A 7 ARG HB2 . 18659 1 42 . 1 1 7 7 ARG HB3 H 1 1.885 0.005 . . . . . A 7 ARG HB3 . 18659 1 43 . 1 1 7 7 ARG HG2 H 1 1.729 0.005 . . . . . A 7 ARG HG2 . 18659 1 44 . 1 1 7 7 ARG HD2 H 1 3.231 0.003 . . . . . A 7 ARG HD2 . 18659 1 45 . 1 1 7 7 ARG HE H 1 7.244 0.000 . 1 . . . A 7 ARG HE . 18659 1 46 . 1 1 8 8 GLY H H 1 8.301 0.002 . 1 . . . A 8 GLY H . 18659 1 47 . 1 1 8 8 GLY HA2 H 1 3.934 0.003 . . . . . A 8 GLY HA2 . 18659 1 48 . 1 1 9 9 ARG H H 1 8.108 0.002 . 1 . . . A 9 ARG H . 18659 1 49 . 1 1 9 9 ARG HA H 1 4.165 0.005 . 1 . . . A 9 ARG HA . 18659 1 50 . 1 1 9 9 ARG HB2 H 1 1.963 0.000 . . . . . A 9 ARG HB2 . 18659 1 51 . 1 1 9 9 ARG HB3 H 1 1.865 0.001 . . . . . A 9 ARG HB3 . 18659 1 52 . 1 1 9 9 ARG HG2 H 1 1.687 0.000 . . . . . A 9 ARG HG2 . 18659 1 53 . 1 1 9 9 ARG HD2 H 1 3.236 0.000 . . . . . A 9 ARG HD2 . 18659 1 54 . 1 1 10 10 ALA H H 1 7.997 0.002 . 1 . . . A 10 ALA H . 18659 1 55 . 1 1 10 10 ALA HA H 1 4.175 0.003 . 1 . . . A 10 ALA HA . 18659 1 56 . 1 1 10 10 ALA HB1 H 1 1.554 0.000 . 1 . . . A 10 ALA HB1 . 18659 1 57 . 1 1 10 10 ALA HB2 H 1 1.554 0.000 . 1 . . . A 10 ALA HB2 . 18659 1 58 . 1 1 10 10 ALA HB3 H 1 1.554 0.000 . 1 . . . A 10 ALA HB3 . 18659 1 59 . 1 1 11 11 ARG H H 1 7.937 0.003 . 1 . . . A 11 ARG H . 18659 1 60 . 1 1 11 11 ARG HA H 1 4.186 0.004 . 1 . . . A 11 ARG HA . 18659 1 61 . 1 1 11 11 ARG HB2 H 1 2.021 0.000 . . . . . A 11 ARG HB2 . 18659 1 62 . 1 1 11 11 ARG HB3 H 1 1.970 0.014 . . . . . A 11 ARG HB3 . 18659 1 63 . 1 1 11 11 ARG HG2 H 1 1.806 0.001 . . . . . A 11 ARG HG2 . 18659 1 64 . 1 1 11 11 ARG HG3 H 1 1.727 0.000 . . . . . A 11 ARG HG3 . 18659 1 65 . 1 1 11 11 ARG HD2 H 1 3.240 0.002 . . . . . A 11 ARG HD2 . 18659 1 66 . 1 1 11 11 ARG HE H 1 7.187 0.001 . 1 . . . A 11 ARG HE . 18659 1 67 . 1 1 12 12 LEU H H 1 7.872 0.004 . 1 . . . A 12 LEU H . 18659 1 68 . 1 1 12 12 LEU HA H 1 4.234 0.004 . 1 . . . A 12 LEU HA . 18659 1 69 . 1 1 12 12 LEU HB2 H 1 1.873 0.000 . . . . . A 12 LEU HB2 . 18659 1 70 . 1 1 12 12 LEU HG H 1 1.630 0.003 . 1 . . . A 12 LEU HG . 18659 1 71 . 1 1 12 12 LEU HD11 H 1 0.953 0.004 . . . . . A 12 LEU HD11 . 18659 1 72 . 1 1 12 12 LEU HD12 H 1 0.953 0.004 . . . . . A 12 LEU HD12 . 18659 1 73 . 1 1 12 12 LEU HD13 H 1 0.953 0.004 . . . . . A 12 LEU HD13 . 18659 1 74 . 1 1 12 12 LEU HD21 H 1 0.902 0.003 . . . . . A 12 LEU HD21 . 18659 1 75 . 1 1 12 12 LEU HD22 H 1 0.902 0.003 . . . . . A 12 LEU HD22 . 18659 1 76 . 1 1 12 12 LEU HD23 H 1 0.902 0.003 . . . . . A 12 LEU HD23 . 18659 1 77 . 1 1 13 13 ARG H H 1 7.998 0.002 . 1 . . . A 13 ARG H . 18659 1 78 . 1 1 13 13 ARG HA H 1 4.233 0.002 . 1 . . . A 13 ARG HA . 18659 1 79 . 1 1 13 13 ARG HB2 H 1 1.993 0.000 . . . . . A 13 ARG HB2 . 18659 1 80 . 1 1 13 13 ARG HB3 H 1 1.935 0.000 . . . . . A 13 ARG HB3 . 18659 1 81 . 1 1 13 13 ARG HG2 H 1 1.802 0.000 . . . . . A 13 ARG HG2 . 18659 1 82 . 1 1 13 13 ARG HG3 H 1 1.715 0.002 . . . . . A 13 ARG HG3 . 18659 1 83 . 1 1 13 13 ARG HD2 H 1 3.236 0.000 . . . . . A 13 ARG HD2 . 18659 1 84 . 1 1 13 13 ARG HE H 1 7.246 0.002 . 1 . . . A 13 ARG HE . 18659 1 85 . 1 1 14 14 ALA H H 1 7.940 0.002 . 1 . . . A 14 ALA H . 18659 1 86 . 1 1 14 14 ALA HA H 1 4.293 0.003 . 1 . . . A 14 ALA HA . 18659 1 87 . 1 1 14 14 ALA HB1 H 1 1.542 0.003 . 1 . . . A 14 ALA HB1 . 18659 1 88 . 1 1 14 14 ALA HB2 H 1 1.542 0.003 . 1 . . . A 14 ALA HB2 . 18659 1 89 . 1 1 14 14 ALA HB3 H 1 1.542 0.003 . 1 . . . A 14 ALA HB3 . 18659 1 90 . 1 1 15 15 VAL H H 1 7.863 0.003 . 1 . . . A 15 VAL H . 18659 1 91 . 1 1 15 15 VAL HA H 1 4.104 0.002 . 1 . . . A 15 VAL HA . 18659 1 92 . 1 1 15 15 VAL HB H 1 2.280 0.002 . 1 . . . A 15 VAL HB . 18659 1 93 . 1 1 15 15 VAL HG11 H 1 1.081 0.004 . . . . . A 15 VAL HG11 . 18659 1 94 . 1 1 15 15 VAL HG12 H 1 1.081 0.004 . . . . . A 15 VAL HG12 . 18659 1 95 . 1 1 15 15 VAL HG13 H 1 1.081 0.004 . . . . . A 15 VAL HG13 . 18659 1 96 . 1 1 15 15 VAL HG21 H 1 1.014 0.003 . . . . . A 15 VAL HG21 . 18659 1 97 . 1 1 15 15 VAL HG22 H 1 1.014 0.003 . . . . . A 15 VAL HG22 . 18659 1 98 . 1 1 15 15 VAL HG23 H 1 1.014 0.003 . . . . . A 15 VAL HG23 . 18659 1 99 . 1 1 16 16 GLY H H 1 8.074 0.002 . 1 . . . A 16 GLY H . 18659 1 100 . 1 1 16 16 GLY HA2 H 1 3.995 0.004 . . . . . A 16 GLY HA2 . 18659 1 101 . 1 1 16 16 GLY HA3 H 1 3.940 0.003 . . . . . A 16 GLY HA3 . 18659 1 102 . 1 1 17 17 ALA H H 1 7.871 0.003 . 1 . . . A 17 ALA H . 18659 1 103 . 1 1 17 17 ALA HA H 1 4.369 0.003 . 1 . . . A 17 ALA HA . 18659 1 104 . 1 1 17 17 ALA HB1 H 1 1.471 0.003 . 1 . . . A 17 ALA HB1 . 18659 1 105 . 1 1 17 17 ALA HB2 H 1 1.471 0.003 . 1 . . . A 17 ALA HB2 . 18659 1 106 . 1 1 17 17 ALA HB3 H 1 1.471 0.003 . 1 . . . A 17 ALA HB3 . 18659 1 107 . 1 1 18 18 ILE H H 1 7.640 0.002 . 1 . . . A 18 ILE H . 18659 1 108 . 1 1 18 18 ILE HA H 1 4.180 0.002 . 1 . . . A 18 ILE HA . 18659 1 109 . 1 1 18 18 ILE HB H 1 1.915 0.000 . 1 . . . A 18 ILE HB . 18659 1 110 . 1 1 18 18 ILE HG12 H 1 1.574 0.000 . . . . . A 18 ILE HG12 . 18659 1 111 . 1 1 18 18 ILE HG13 H 1 1.203 0.000 . . . . . A 18 ILE HG13 . 18659 1 112 . 1 1 18 18 ILE HG21 H 1 0.984 0.000 . 1 . . . A 18 ILE HG21 . 18659 1 113 . 1 1 18 18 ILE HG22 H 1 0.984 0.000 . 1 . . . A 18 ILE HG22 . 18659 1 114 . 1 1 18 18 ILE HG23 H 1 0.984 0.000 . 1 . . . A 18 ILE HG23 . 18659 1 stop_ save_