data_20108 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20108 _Entry.Title ; Conformational Flexibility of SecA IRA1 Loop Region ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-11-27 _Entry.Accession_date 2009-11-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Pasquale Palladino . . . 20108 2 Gabriella Saviano . . . 20108 3 Teodorico Tancredi . . . 20108 4 Raffaele Ragone . . . 20108 5 Ettore Benedetti . . . 20108 6 Filomena Rossi . . . 20108 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' . 20108 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ATPase . 20108 IRA1 . 20108 'motor protein' . 20108 NMR . 20108 'peptide, circular dichroism' . 20108 'Protein conducting channel' . 20108 SecA . 20108 SecY . 20108 TFE . 20108 Translocase . 20108 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20108 conformer_family_coord_set 1 20108 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 126 20108 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 . . 2012-06-28 2009-11-27 update BMRB 'coordinate file not annotated' 20108 1 . . 2011-06-02 2009-11-27 original author 'original release' 20108 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20111 SecA[788-804]Y794A 20108 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20108 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21337475 _Citation.Full_citation . _Citation.Title 'Structural determinants of protein translocation in bacteria: conformational flexibility of SecA IRA1 loop region.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full 'Journal of peptide science : an official publication of the European Peptide Society' _Citation.Journal_volume 17 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 263 _Citation.Page_last 269 _Citation.Year 2011 _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 Pasquale Palladino . . . 20108 1 2 Gabriella Saviano . . . 20108 1 3 Teodorico Tancredi . . . 20108 1 4 Ettore Benedetti . . . 20108 1 5 Filomena Rossi . . . 20108 1 6 Raffaele Ragone . . . 20108 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20108 _Assembly.ID 1 _Assembly.Name 'SecA fragment' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 SecA[788-804] 1 $SecA_788-804 A . yes native no no . . . 20108 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SecA_788-804 _Entity.Sf_category entity _Entity.Sf_framecode SecA_788-804 _Entity.Entry_ID 20108 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SecA[788-804] _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 GIHLRGYAQKDPKQEYK _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 2FSF . "Escherichia Coli Seca, The Preprotein Translocase Dimeric Atpase" . . . . . 100.00 853 100.00 100.00 7.45e-02 . . . . 20108 1 2 no PDB 2FSG . "Complex Seca:atp From Escherichia Coli" . . . . . 100.00 853 100.00 100.00 6.59e-02 . . . . 20108 1 3 no PDB 2FSH . "Complex Seca:amp-Pnp From Escherichia Coli" . . . . . 100.00 853 100.00 100.00 7.45e-02 . . . . 20108 1 4 no PDB 2FSI . "Complex Seca:adp From Escherichia Coli" . . . . . 100.00 853 100.00 100.00 7.45e-02 . . . . 20108 1 5 no PDB 2VDA . "Solution Structure Of The Seca-Signal Peptide Complex" . . . . . 100.00 828 100.00 100.00 5.90e-02 . . . . 20108 1 6 no DBJ BAB12918 . "preprotein translocase secA subunit [Buchnera aphidicola str. APS (Acyrthosiphon pisum)]" . . . . . 100.00 875 100.00 100.00 2.49e-02 . . . . 20108 1 7 no DBJ BAB33525 . "preprotein translocase SecA [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 901 100.00 100.00 8.52e-02 . . . . 20108 1 8 no DBJ BAB96666 . "preprotein translocase subunit, ATPase that targets protein precursors to the SecYE core translocon [Escherichia coli str. K12 " . . . . . 100.00 901 100.00 100.00 8.60e-02 . . . . 20108 1 9 no DBJ BAC24346 . "secA [Wigglesworthia glossinidia endosymbiont of Glossina brevipalpis]" . . . . . 100.00 832 100.00 100.00 3.13e-02 . . . . 20108 1 10 no DBJ BAE73732 . "preprotein translocase SecA [Sodalis glossinidius str. 'morsitans']" . . . . . 100.00 902 100.00 100.00 7.19e-02 . . . . 20108 1 11 no EMBL CAA38875 . "SecA protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 901 100.00 100.00 8.52e-02 . . . . 20108 1 12 no EMBL CAD01293 . "preprotein translocase SecA subunit [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 901 100.00 100.00 8.36e-02 . . . . 20108 1 13 no EMBL CAD16541 . "probable preprotein translocase seca subunit [Ralstonia solanacearum GMI1000]" . . . . . 100.00 934 100.00 100.00 7.23e-02 . . . . 20108 1 14 no EMBL CAD83669 . "preprotein translocase SecA subunit [Candidatus Blochmannia floridanus]" . . . . . 100.00 840 100.00 100.00 2.29e-02 . . . . 20108 1 15 no EMBL CAE16018 . "Preprotein translocase SecA subunit [Photorhabdus luminescens subsp. laumondii TTO1]" . . . . . 100.00 903 100.00 100.00 7.19e-02 . . . . 20108 1 16 no GB AAA24619 . "secA protein [Escherichia coli]" . . . . . 100.00 901 100.00 100.00 8.52e-02 . . . . 20108 1 17 no GB AAC22566 . "preprotein translocase SecA subunit (secA) [Haemophilus influenzae Rd KW20]" . . . . . 100.00 901 100.00 100.00 6.23e-02 . . . . 20108 1 18 no GB AAC73209 . "preprotein translocase subunit, ATPase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 901 100.00 100.00 8.60e-02 . . . . 20108 1 19 no GB AAD22450 . "SecA homolog [Aggregatibacter actinomycetemcomitans]" . . . . . 100.00 899 100.00 100.00 6.41e-02 . . . . 20108 1 20 no GB AAG54402 . "preprotein translocase; secretion protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 901 100.00 100.00 8.52e-02 . . . . 20108 1 21 no PIR AE0519 . "preprotein translocase SecA chain [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 901 100.00 100.00 8.36e-02 . . . . 20108 1 22 no PIR F84953 . "preprotein translocase secA subunit [imported] - Buchnera sp. (strain APS)" . . . . . 100.00 875 100.00 100.00 2.49e-02 . . . . 20108 1 23 no REF NP_240032 . "preprotein translocase subunit SecA [Buchnera aphidicola str. APS (Acyrthosiphon pisum)]" . . . . . 100.00 875 100.00 100.00 2.49e-02 . . . . 20108 1 24 no REF NP_308129 . "preprotein translocase subunit SecA [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 901 100.00 100.00 8.52e-02 . . . . 20108 1 25 no REF NP_414640 . "preprotein translocase subunit, ATPase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 901 100.00 100.00 8.60e-02 . . . . 20108 1 26 no REF NP_439069 . "preprotein translocase subunit SecA [Haemophilus influenzae Rd KW20]" . . . . . 100.00 901 100.00 100.00 6.23e-02 . . . . 20108 1 27 no REF NP_454748 . "preprotein translocase subunit SecA [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 901 100.00 100.00 8.36e-02 . . . . 20108 1 28 no SP A1A7E3 . "RecName: Full=Protein translocase subunit SecA" . . . . . 100.00 901 100.00 100.00 8.52e-02 . . . . 20108 1 29 no SP A1JJK2 . "RecName: Full=Protein translocase subunit SecA" . . . . . 100.00 904 100.00 100.00 5.06e-02 . . . . 20108 1 30 no SP A1SU27 . "RecName: Full=Protein translocase subunit SecA" . . . . . 100.00 906 100.00 100.00 5.78e-02 . . . . 20108 1 31 no SP A3MYW1 . "RecName: Full=Protein translocase subunit SecA" . . . . . 100.00 905 100.00 100.00 5.78e-02 . . . . 20108 1 32 no SP A4TQ74 . "RecName: Full=Protein translocase subunit SecA" . . . . . 100.00 904 100.00 100.00 5.57e-02 . . . . 20108 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 . GLY . 20108 1 2 . ILE . 20108 1 3 . HIS . 20108 1 4 . LEU . 20108 1 5 . ARG . 20108 1 6 . GLY . 20108 1 7 . TYR . 20108 1 8 . ALA . 20108 1 9 . GLN . 20108 1 10 . LYS . 20108 1 11 . ASP . 20108 1 12 . PRO . 20108 1 13 . LYS . 20108 1 14 . GLN . 20108 1 15 . GLU . 20108 1 16 . TYR . 20108 1 17 . LYS . 20108 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 . GLY 1 1 20108 1 . ILE 2 2 20108 1 . HIS 3 3 20108 1 . LEU 4 4 20108 1 . ARG 5 5 20108 1 . GLY 6 6 20108 1 . TYR 7 7 20108 1 . ALA 8 8 20108 1 . GLN 9 9 20108 1 . LYS 10 10 20108 1 . ASP 11 11 20108 1 . PRO 12 12 20108 1 . LYS 13 13 20108 1 . GLN 14 14 20108 1 . GLU 15 15 20108 1 . TYR 16 16 20108 1 . LYS 17 17 20108 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 20108 _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 $SecA_788-804 . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . 'syntethic peptide' . . 20108 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 20108 _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 $SecA_788-804 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20108 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20108 _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 SecA[788-804] 'natural abundance' . . 1 $SecA_788-804 . . 1 . . mM . . . . 20108 1 2 TFEd2-OH '[U-100% 2H]' . . . . . . 50 . . '% v/v' . . . . 20108 1 3 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 20108 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 20108 _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 5.1 . pH 20108 1 temperature 300 . K 20108 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20108 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20108 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20108 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 20108 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 20108 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20108 2 'data analysis' 20108 2 'peak picking' 20108 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20108 _Software.ID 3 _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' . . 20108 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20108 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode DRX-600 _NMR_spectrometer.Entry_ID 20108 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryoprobe' _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 20108 _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 DRX-600 Bruker Avance . 600 'equipped with a cryoprobe' . . 20108 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 20108 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20108 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20108 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20108 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX-600 . . . . . . . . . . . . . . . . 20108 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 20108 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '4.7 ppm of H2O peak' 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 water protons . . . . ppm 4.7 internal indirect 1 . . . . . . . . . 20108 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 20108 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 20108 1 2 '2D 1H-1H TOCSY' . . . 20108 1 4 '2D 1H-1H NOESY' . . . 20108 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 $NMRPipe . . 20108 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 GLY H H 1 8.006 0.000 . 1 . . . . 1 G HN . 20108 1 2 . 1 1 1 1 GLY HA2 H 1 3.888 0.000 . 2 . . . . 1 G HA1 . 20108 1 3 . 1 1 1 1 GLY HA3 H 1 3.754 0.000 . 2 . . . . 1 G HA2 . 20108 1 4 . 1 1 2 2 ILE H H 1 7.731 0.000 . 1 . . . . 2 I HN . 20108 1 5 . 1 1 2 2 ILE HA H 1 4.011 0.000 . 1 . . . . 2 I HA . 20108 1 6 . 1 1 2 2 ILE HB H 1 1.747 0.000 . 1 . . . . 2 I HB . 20108 1 7 . 1 1 2 2 ILE HD11 H 1 0.784 0.000 . 1 . . . . 2 I HD1 . 20108 1 8 . 1 1 2 2 ILE HD12 H 1 0.784 0.000 . 1 . . . . 2 I HD1 . 20108 1 9 . 1 1 2 2 ILE HD13 H 1 0.784 0.000 . 1 . . . . 2 I HD1 . 20108 1 10 . 1 1 2 2 ILE HG12 H 1 1.274 0.000 . 2 . . . . 2 I HG12 . 20108 1 11 . 1 1 2 2 ILE HG13 H 1 1.094 0.000 . 2 . . . . 2 I HG13 . 20108 1 12 . 1 1 2 2 ILE HG21 H 1 0.777 0.000 . 1 . . . . 2 I HG2 . 20108 1 13 . 1 1 2 2 ILE HG22 H 1 0.777 0.000 . 1 . . . . 2 I HG2 . 20108 1 14 . 1 1 2 2 ILE HG23 H 1 0.777 0.000 . 1 . . . . 2 I HG2 . 20108 1 15 . 1 1 3 3 HIS H H 1 8.208 0.000 . 1 . . . . 3 H HN . 20108 1 16 . 1 1 3 3 HIS HA H 1 4.628 0.000 . 1 . . . . 3 H HA . 20108 1 17 . 1 1 3 3 HIS HB2 H 1 3.154 0.000 . 2 . . . . 3 H HB2 . 20108 1 18 . 1 1 3 3 HIS HB3 H 1 3.225 0.000 . 2 . . . . 3 H HB3 . 20108 1 19 . 1 1 3 3 HIS HD2 H 1 7.235 0.000 . 1 . . . . 3 H HD2 . 20108 1 20 . 1 1 3 3 HIS HE1 H 1 8.482 0.000 . 1 . . . . 3 H HE1 . 20108 1 21 . 1 1 4 4 LEU H H 1 7.844 0.000 . 1 . . . . 4 L HN . 20108 1 22 . 1 1 4 4 LEU HA H 1 4.320 0.000 . 1 . . . . 4 L HA . 20108 1 23 . 1 1 4 4 LEU HB2 H 1 1.608 0.000 . 2 . . . . 4 L HB2 . 20108 1 24 . 1 1 4 4 LEU HB3 H 1 1.559 0.000 . 2 . . . . 4 L HB3 . 20108 1 25 . 1 1 4 4 LEU HD11 H 1 0.887 0.000 . 2 . . . . 4 L HD1 . 20108 1 26 . 1 1 4 4 LEU HD12 H 1 0.887 0.000 . 2 . . . . 4 L HD1 . 20108 1 27 . 1 1 4 4 LEU HD13 H 1 0.887 0.000 . 2 . . . . 4 L HD1 . 20108 1 28 . 1 1 4 4 LEU HD21 H 1 0.828 0.000 . 2 . . . . 4 L HD2 . 20108 1 29 . 1 1 4 4 LEU HD22 H 1 0.828 0.000 . 2 . . . . 4 L HD2 . 20108 1 30 . 1 1 4 4 LEU HD23 H 1 0.828 0.000 . 2 . . . . 4 L HD2 . 20108 1 31 . 1 1 5 5 ARG H H 1 7.924 0.000 . 1 . . . . 5 R HN . 20108 1 32 . 1 1 5 5 ARG HA H 1 4.214 0.000 . 1 . . . . 5 R HA . 20108 1 33 . 1 1 5 5 ARG HB2 H 1 1.792 0.000 . 2 . . . . 5 R HB2 . 20108 1 34 . 1 1 5 5 ARG HB3 H 1 1.792 0.000 . 2 . . . . 5 R HB3 . 20108 1 35 . 1 1 5 5 ARG HD2 H 1 3.147 0.000 . 2 . . . . 5 R HD2 . 20108 1 36 . 1 1 5 5 ARG HD3 H 1 3.147 0.000 . 2 . . . . 5 R HD3 . 20108 1 37 . 1 1 5 5 ARG HE H 1 7.102 0.000 . 1 . . . . 5 R HE . 20108 1 38 . 1 1 5 5 ARG HG2 H 1 1.614 0.000 . 2 . . . . 5 R HG2 . 20108 1 39 . 1 1 5 5 ARG HG3 H 1 1.614 0.000 . 2 . . . . 5 R HG3 . 20108 1 40 . 1 1 6 6 GLY H H 1 8.121 0.000 . 1 . . . . 6 G HN . 20108 1 41 . 1 1 6 6 GLY HA2 H 1 3.842 0.000 . 2 . . . . 6 G HA1 . 20108 1 42 . 1 1 6 6 GLY HA3 H 1 3.842 0.000 . 2 . . . . 6 G HA2 . 20108 1 43 . 1 1 7 7 TYR H H 1 7.734 0.000 . 1 . . . . 7 Y HN . 20108 1 44 . 1 1 7 7 TYR HA H 1 4.446 0.000 . 1 . . . . 7 Y HA . 20108 1 45 . 1 1 7 7 TYR HB2 H 1 2.935 0.000 . 2 . . . . 7 Y HB2 . 20108 1 46 . 1 1 7 7 TYR HB3 H 1 3.024 0.000 . 2 . . . . 7 Y HB3 . 20108 1 47 . 1 1 7 7 TYR HD1 H 1 7.056 0.000 . 3 . . . . 7 Y HD1 . 20108 1 48 . 1 1 7 7 TYR HD2 H 1 7.056 0.000 . 3 . . . . 7 Y HD2 . 20108 1 49 . 1 1 7 7 TYR HE1 H 1 6.770 0.000 . 3 . . . . 7 Y HE1 . 20108 1 50 . 1 1 7 7 TYR HE2 H 1 6.770 0.000 . 3 . . . . 7 Y HE2 . 20108 1 51 . 1 1 8 8 ALA H H 1 7.921 0.000 . 1 . . . . 8 A HN . 20108 1 52 . 1 1 8 8 ALA HA H 1 4.200 0.000 . 1 . . . . 8 A HA . 20108 1 53 . 1 1 8 8 ALA HB1 H 1 1.326 0.000 . 1 . . . . 8 A HB . 20108 1 54 . 1 1 8 8 ALA HB2 H 1 1.326 0.000 . 1 . . . . 8 A HB . 20108 1 55 . 1 1 8 8 ALA HB3 H 1 1.326 0.000 . 1 . . . . 8 A HB . 20108 1 56 . 1 1 9 9 GLN H H 1 7.893 0.000 . 1 . . . . 9 Q HN . 20108 1 57 . 1 1 9 9 GLN HA H 1 4.230 0.000 . 1 . . . . 9 Q HA . 20108 1 58 . 1 1 9 9 GLN HB2 H 1 1.959 0.000 . 2 . . . . 9 Q HB2 . 20108 1 59 . 1 1 9 9 GLN HB3 H 1 2.074 0.000 . 2 . . . . 9 Q HB3 . 20108 1 60 . 1 1 9 9 GLN HE21 H 1 7.399 0.000 . 2 . . . . 9 Q HE21 . 20108 1 61 . 1 1 9 9 GLN HE22 H 1 6.620 0.000 . 2 . . . . 9 Q HE22 . 20108 1 62 . 1 1 9 9 GLN HG2 H 1 2.319 0.000 . 2 . . . . 9 Q HG2 . 20108 1 63 . 1 1 9 9 GLN HG3 H 1 2.319 0.000 . 2 . . . . 9 Q HG3 . 20108 1 64 . 1 1 10 10 LYS H H 1 7.991 0.000 . 1 . . . . 10 K HN . 20108 1 65 . 1 1 10 10 LYS HA H 1 4.279 0.000 . 1 . . . . 10 K HA . 20108 1 66 . 1 1 10 10 LYS HB2 H 1 1.726 0.000 . 2 . . . . 10 K HB2 . 20108 1 67 . 1 1 10 10 LYS HB3 H 1 1.726 0.000 . 2 . . . . 10 K HB3 . 20108 1 68 . 1 1 10 10 LYS HD2 H 1 1.635 0.000 . 2 . . . . 10 K HD2 . 20108 1 69 . 1 1 10 10 LYS HD3 H 1 1.635 0.000 . 2 . . . . 10 K HD3 . 20108 1 70 . 1 1 10 10 LYS HE2 H 1 2.935 0.000 . 2 . . . . 10 K HE2 . 20108 1 71 . 1 1 10 10 LYS HE3 H 1 2.935 0.000 . 2 . . . . 10 K HE3 . 20108 1 72 . 1 1 10 10 LYS HG2 H 1 1.372 0.000 . 2 . . . . 10 K HG2 . 20108 1 73 . 1 1 10 10 LYS HG3 H 1 1.372 0.000 . 2 . . . . 10 K HG3 . 20108 1 74 . 1 1 11 11 ASP H H 1 8.137 0.000 . 1 . . . . 11 D HN . 20108 1 75 . 1 1 11 11 ASP HA H 1 4.905 0.000 . 1 . . . . 11 D HA . 20108 1 76 . 1 1 11 11 ASP HB2 H 1 2.645 0.000 . 2 . . . . 11 D HB2 . 20108 1 77 . 1 1 11 11 ASP HB3 H 1 2.846 0.000 . 2 . . . . 11 D HB3 . 20108 1 78 . 1 1 12 12 PRO HA H 1 4.349 0.000 . 1 . . . . 12 P HA . 20108 1 79 . 1 1 12 12 PRO HB3 H 1 2.295 0.000 . 2 . . . . 12 P HB3 . 20108 1 80 . 1 1 12 12 PRO HD3 H 1 3.925 0.000 . 2 . . . . 12 P HD3 . 20108 1 81 . 1 1 12 12 PRO HG3 H 1 1.987 0.000 . 2 . . . . 12 P HG3 . 20108 1 82 . 1 1 13 13 LYS H H 1 8.155 0.000 . 1 . . . . 13 K HN . 20108 1 83 . 1 1 13 13 LYS HA H 1 4.153 0.000 . 1 . . . . 13 K HA . 20108 1 84 . 1 1 13 13 LYS HB2 H 1 1.823 0.000 . 2 . . . . 13 K HB2 . 20108 1 85 . 1 1 13 13 LYS HB3 H 1 1.823 0.000 . 2 . . . . 13 K HB3 . 20108 1 86 . 1 1 13 13 LYS HD2 H 1 1.703 0.000 . 2 . . . . 13 K HD2 . 20108 1 87 . 1 1 13 13 LYS HD3 H 1 1.703 0.000 . 2 . . . . 13 K HD3 . 20108 1 88 . 1 1 13 13 LYS HE2 H 1 2.975 0.000 . 2 . . . . 13 K HE2 . 20108 1 89 . 1 1 13 13 LYS HE3 H 1 2.975 0.000 . 2 . . . . 13 K HE3 . 20108 1 90 . 1 1 13 13 LYS HG2 H 1 1.440 0.000 . 2 . . . . 13 K HG2 . 20108 1 91 . 1 1 13 13 LYS HG3 H 1 1.440 0.000 . 2 . . . . 13 K HG3 . 20108 1 92 . 1 1 14 14 GLN H H 1 7.857 0.000 . 1 . . . . 14 Q HN . 20108 1 93 . 1 1 14 14 GLN HA H 1 4.217 0.000 . 1 . . . . 14 Q HA . 20108 1 94 . 1 1 14 14 GLN HB2 H 1 2.013 0.000 . 2 . . . . 14 Q HB2 . 20108 1 95 . 1 1 14 14 GLN HB3 H 1 2.116 0.000 . 2 . . . . 14 Q HB3 . 20108 1 96 . 1 1 14 14 GLN HE21 H 1 7.502 0.000 . 2 . . . . 14 Q HE21 . 20108 1 97 . 1 1 14 14 GLN HE22 H 1 6.654 0.000 . 2 . . . . 14 Q HE22 . 20108 1 98 . 1 1 14 14 GLN HG2 H 1 2.316 0.000 . 2 . . . . 14 Q HG2 . 20108 1 99 . 1 1 14 14 GLN HG3 H 1 2.316 0.000 . 2 . . . . 14 Q HG3 . 20108 1 100 . 1 1 15 15 GLU H H 1 7.943 0.000 . 1 . . . . 15 E HN . 20108 1 101 . 1 1 15 15 GLU HA H 1 4.217 0.000 . 1 . . . . 15 E HA . 20108 1 102 . 1 1 15 15 GLU HB2 H 1 1.905 0.000 . 2 . . . . 15 E HB2 . 20108 1 103 . 1 1 15 15 GLU HB3 H 1 1.905 0.000 . 2 . . . . 15 E HB3 . 20108 1 104 . 1 1 15 15 GLU HG2 H 1 2.264 0.000 . 2 . . . . 15 E HG2 . 20108 1 105 . 1 1 15 15 GLU HG3 H 1 2.264 0.000 . 2 . . . . 15 E HG3 . 20108 1 106 . 1 1 16 16 TYR H H 1 7.909 0.000 . 1 . . . . 16 Y HN . 20108 1 107 . 1 1 16 16 TYR HA H 1 4.486 0.000 . 1 . . . . 16 Y HA . 20108 1 108 . 1 1 16 16 TYR HB2 H 1 2.944 0.000 . 2 . . . . 16 Y HB2 . 20108 1 109 . 1 1 16 16 TYR HB3 H 1 3.026 0.000 . 2 . . . . 16 Y HB3 . 20108 1 110 . 1 1 16 16 TYR HD1 H 1 7.090 0.000 . 3 . . . . 16 Y HD1 . 20108 1 111 . 1 1 16 16 TYR HD2 H 1 7.090 0.000 . 3 . . . . 16 Y HD2 . 20108 1 112 . 1 1 16 16 TYR HE1 H 1 6.794 0.000 . 3 . . . . 16 Y HE1 . 20108 1 113 . 1 1 16 16 TYR HE2 H 1 6.794 0.000 . 3 . . . . 16 Y HE2 . 20108 1 114 . 1 1 17 17 LYS H H 1 7.798 0.000 . 1 . . . . 17 K HN . 20108 1 115 . 1 1 17 17 LYS HA H 1 4.217 0.000 . 1 . . . . 17 K HA . 20108 1 116 . 1 1 17 17 LYS HB2 H 1 1.808 0.000 . 2 . . . . 17 K HB2 . 20108 1 117 . 1 1 17 17 LYS HB3 H 1 1.808 0.000 . 2 . . . . 17 K HB3 . 20108 1 118 . 1 1 17 17 LYS HD2 H 1 1.653 0.000 . 2 . . . . 17 K HD2 . 20108 1 119 . 1 1 17 17 LYS HD3 H 1 1.653 0.000 . 2 . . . . 17 K HD3 . 20108 1 120 . 1 1 17 17 LYS HE2 H 1 2.927 0.000 . 2 . . . . 17 K HE2 . 20108 1 121 . 1 1 17 17 LYS HE3 H 1 2.927 0.000 . 2 . . . . 17 K HE3 . 20108 1 122 . 1 1 17 17 LYS HG2 H 1 1.362 0.000 . 2 . . . . 17 K HG2 . 20108 1 123 . 1 1 17 17 LYS HG3 H 1 1.362 0.000 . 2 . . . . 17 K HG3 . 20108 1 124 . 1 1 17 17 LYS HZ1 H 1 7.531 0.000 . 1 . . . . 17 K HZ . 20108 1 125 . 1 1 17 17 LYS HZ2 H 1 7.531 0.000 . 1 . . . . 17 K HZ . 20108 1 126 . 1 1 17 17 LYS HZ3 H 1 7.531 0.000 . 1 . . . . 17 K HZ . 20108 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20108 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 80 _Conformer_stat_list.Conformer_submitted_total_num 31 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 31 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20108 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'DGSA-distance geometry simulated annealing' . . . 20108 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20108 1 stop_ save_