data_6557 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6557 _Entry.Title ; Solution Conformation of adr subtype HBV Pre-S2 Epitope ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-18 _Entry.Accession_date 2005-03-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 S.-W. Chi . . . 6557 2 K.-H. Han . . . 6557 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6557 coupling_constants 1 6557 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 152 6557 'coupling constants' 15 6557 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 . . 2006-08-11 . original author 'original release' 6557 1 . . 2007-11-14 . update BMRB 'complete the entry citation' 6557 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1WZ4 'BMRB Entry Tracking System' 6557 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6557 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16872688 _Citation.Full_citation . _Citation.Title ; Solution conformation of an immunodominant epitope in the hepatitis B virus preS2 surface antigen ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Antiviral Res.' _Citation.Journal_name_full . _Citation.Journal_volume 72 _Citation.Journal_issue 3 _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 207 _Citation.Page_last 215 _Citation.Year 2006 _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 S.-W. Chi . . . 6557 1 2 D.-H. Kim . . . 6557 1 3 J.-S. Kim . . . 6557 1 4 M.-K. Lee . . . 6557 1 5 K.-H. Han . . . 6557 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Helix turn helix' 6557 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_antigen _Assembly.Sf_category assembly _Assembly.Sf_framecode system_antigen _Assembly.Entry_ID 6557 _Assembly.ID 1 _Assembly.Name 'preS2 surface antigen' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6557 1 stop_ 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 'Major surface antigen' 1 $antigen . . . native . . . . . 6557 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1WZ4 . . . . . . 6557 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'preS2 surface antigen' abbreviation 6557 1 'preS2 surface antigen' system 6557 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_antigen _Entity.Sf_category entity _Entity.Sf_framecode antigen _Entity.Entry_ID 6557 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Major surface antigen' _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 ; NSTTFHQALLDPRVRGLYFP AGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 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 1A7L . "Dominant B-Cell Epitope From The Pres2 Region Of Hepatitis B Virus In The Form Of An Inserted Peptide Segment In Maltodextrin-B" . . . . . 56.52 389 100.00 100.00 3.71e+00 . . . . 6557 1 2 no PDB 1IUD . "Maltodextrin-Binding Protein InsertionDELETION MUTANT WITH An Inserted B-Cell Epitope From The Pres2 Region Of Hepatitis B Viru" . . . . . 56.52 380 100.00 100.00 5.07e+00 . . . . 6557 1 3 no PDB 1WZ4 . "Solution Conformation Of Adr Subtype Hbv Pre-S2 Epitope" . . . . . 100.00 23 100.00 100.00 3.56e-07 . . . . 6557 1 4 no DBJ BAA00944 . "envelope proteins [Hepatitis B virus]" . . . . . 100.00 281 100.00 100.00 1.16e-06 . . . . 6557 1 5 no DBJ BAA02359 . "surface antigen precursor [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.55e-06 . . . . 6557 1 6 no DBJ BAA04920 . "HBV surface proteins [Hepatitis B virus]" . . . . . 100.00 242 100.00 100.00 1.83e-06 . . . . 6557 1 7 no DBJ BAA04924 . "HBV surface proteins [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.62e-06 . . . . 6557 1 8 no DBJ BAA04928 . "HBV surface proteins [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.31e-06 . . . . 6557 1 9 no EMBL CAA25747 . "unnamed protein product [Hepatitis B virus]" . . . . . 100.00 445 100.00 100.00 4.24e-06 . . . . 6557 1 10 no EMBL CAA36251 . "S2/S [Hepatitis B virus]" . . . . . 100.00 102 100.00 100.00 4.20e-07 . . . . 6557 1 11 no EMBL CAA37114 . "unnamed protein product [Hepatitis B virus]" . . . . . 100.00 445 100.00 100.00 3.84e-06 . . . . 6557 1 12 no EMBL CAD34587 . "surface antigen [Hepatitis B virus]" . . . . . 100.00 220 100.00 100.00 1.47e-06 . . . . 6557 1 13 no EMBL CAR70008 . "large surface protein [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.31e-06 . . . . 6557 1 14 no GB AAB36406 . "envelope [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.48e-06 . . . . 6557 1 15 no GB AAB88749 . "surface antigen [Hepatitis B virus]" . . . . . 95.65 277 100.00 100.00 8.70e-06 . . . . 6557 1 16 no GB AAB88752 . "surface antigen [Hepatitis B virus]" . . . . . 95.65 277 100.00 100.00 8.88e-06 . . . . 6557 1 17 no GB AAF15903 . "large envelope protein [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.22e-06 . . . . 6557 1 18 no GB AAF82724 . "large surface antigen [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.28e-06 . . . . 6557 1 19 no PRF 1011236B . "antigen HBsAg,surface" . . . . . 100.00 400 100.00 100.00 3.38e-06 . . . . 6557 1 20 no REF YP_355333 . "large S protein [Hepatitis B virus]" . . . . . 100.00 400 100.00 100.00 3.62e-06 . . . . 6557 1 21 no REF YP_355334 . "middle S protein [Hepatitis B virus]" . . . . . 100.00 281 100.00 100.00 1.17e-06 . . . . 6557 1 22 no SP P03140 . "RecName: Full=Large envelope protein; AltName: Full=L glycoprotein; AltName: Full=L-HBsAg; Short=LHB; AltName: Full=Large S pro" . . . . . 100.00 400 100.00 100.00 3.38e-06 . . . . 6557 1 23 no SP P12934 . "RecName: Full=Large envelope protein; AltName: Full=L glycoprotein; AltName: Full=L-HBsAg; Short=LHB; AltName: Full=Large S pro" . . . . . 100.00 400 100.00 100.00 3.76e-06 . . . . 6557 1 24 no SP P31868 . "RecName: Full=Large envelope protein; AltName: Full=L glycoprotein; AltName: Full=L-HBsAg; Short=LHB; AltName: Full=Large S pro" . . . . . 100.00 400 100.00 100.00 3.55e-06 . . . . 6557 1 25 no SP Q76R62 . "RecName: Full=Large envelope protein; AltName: Full=L glycoprotein; AltName: Full=L-HBsAg; Short=LHB; AltName: Full=Large S pro" . . . . . 100.00 400 100.00 100.00 3.62e-06 . . . . 6557 1 26 no SP Q81162 . "RecName: Full=Large envelope protein; AltName: Full=L glycoprotein; AltName: Full=L-HBsAg; Short=LHB; AltName: Full=Large S pro" . . . . . 100.00 389 100.00 100.00 2.97e-06 . . . . 6557 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Major surface antigen' abbreviation 6557 1 'Major surface antigen' common 6557 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 1 123 ASN . 6557 1 2 124 SER . 6557 1 3 125 THR . 6557 1 4 126 THR . 6557 1 5 127 PHE . 6557 1 6 128 HIS . 6557 1 7 129 GLN . 6557 1 8 130 ALA . 6557 1 9 131 LEU . 6557 1 10 132 LEU . 6557 1 11 133 ASP . 6557 1 12 134 PRO . 6557 1 13 135 ARG . 6557 1 14 136 VAL . 6557 1 15 137 ARG . 6557 1 16 138 GLY . 6557 1 17 139 LEU . 6557 1 18 140 TYR . 6557 1 19 141 PHE . 6557 1 20 142 PRO . 6557 1 21 143 ALA . 6557 1 22 144 GLY . 6557 1 23 145 GLY . 6557 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 . ASN 1 1 6557 1 . SER 2 2 6557 1 . THR 3 3 6557 1 . THR 4 4 6557 1 . PHE 5 5 6557 1 . HIS 6 6 6557 1 . GLN 7 7 6557 1 . ALA 8 8 6557 1 . LEU 9 9 6557 1 . LEU 10 10 6557 1 . ASP 11 11 6557 1 . PRO 12 12 6557 1 . ARG 13 13 6557 1 . VAL 14 14 6557 1 . ARG 15 15 6557 1 . GLY 16 16 6557 1 . LEU 17 17 6557 1 . TYR 18 18 6557 1 . PHE 19 19 6557 1 . PRO 20 20 6557 1 . ALA 21 21 6557 1 . GLY 22 22 6557 1 . GLY 23 23 6557 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 6557 _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 $antigen . 10407 . . 'Orthohepadnavirus Hepatitis B virus' 'Hepatitis B virus' . . Viruses . Orthohepadnavirus 'Hepatitis B virus' . . . . . . . . . . . . . . . . . . . . . 6557 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 6557 _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 $antigen . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6557 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6557 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Major surface antigen' . . . 1 $antigen . . 5 . . mM . . . . 6557 1 2 CD3OH . . . . . . . 95 . . % . . . . 6557 1 3 H2O . . . . . . . 5 . . % . . . . 6557 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6557 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Major surface antigen' . . . 1 $antigen . . 5 . . mM . . . . 6557 2 2 D2O . . . . . . . 100 . . % . . . . 6557 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6557 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . . 6557 1 pH 3.85 . pH 6557 1 pressure 1 . atm 6557 1 temperature 288 . K 6557 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6557 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6557 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6557 _Software.ID 2 _Software.Name FELIX _Software.Version 98.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6557 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 6557 _Software.ID 3 _Software.Name DISCOVER _Software.Version 2.98 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6557 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6557 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6557 _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 NMR_spectrometer Varian UNITY . 500 . . . 6557 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 6557 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6557 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6557 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6557 1 4 PE-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6557 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6557 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6557 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6557 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6557 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name PE-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6557 _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 0.0 . indirect 1.0 . . . . . . . . . 6557 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6557 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6557 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 ASN HA H 1 4.250 0.01 . 1 . . . . . . . . 6557 1 2 . 1 1 1 1 ASN HB2 H 1 3.300 0.01 . 2 . . . . . . . . 6557 1 3 . 1 1 1 1 ASN HB3 H 1 3.060 0.01 . 2 . . . . . . . . 6557 1 4 . 1 1 2 2 SER H H 1 9.130 0.01 . 1 . . . . . . . . 6557 1 5 . 1 1 2 2 SER HA H 1 4.260 0.01 . 1 . . . . . . . . 6557 1 6 . 1 1 2 2 SER HB2 H 1 3.900 0.01 . 1 . . . . . . . . 6557 1 7 . 1 1 2 2 SER HB3 H 1 3.900 0.01 . 1 . . . . . . . . 6557 1 8 . 1 1 3 3 THR H H 1 7.910 0.01 . 1 . . . . . . . . 6557 1 9 . 1 1 3 3 THR HA H 1 4.090 0.01 . 1 . . . . . . . . 6557 1 10 . 1 1 3 3 THR HB H 1 4.250 0.01 . 1 . . . . . . . . 6557 1 11 . 1 1 3 3 THR HG21 H 1 1.180 0.01 . 1 . . . . . . . . 6557 1 12 . 1 1 3 3 THR HG22 H 1 1.180 0.01 . 1 . . . . . . . . 6557 1 13 . 1 1 3 3 THR HG23 H 1 1.180 0.01 . 1 . . . . . . . . 6557 1 14 . 1 1 4 4 THR H H 1 8.310 0.01 . 1 . . . . . . . . 6557 1 15 . 1 1 4 4 THR HA H 1 4.070 0.01 . 1 . . . . . . . . 6557 1 16 . 1 1 4 4 THR HB H 1 4.170 0.01 . 1 . . . . . . . . 6557 1 17 . 1 1 4 4 THR HG21 H 1 1.190 0.01 . 1 . . . . . . . . 6557 1 18 . 1 1 4 4 THR HG22 H 1 1.190 0.01 . 1 . . . . . . . . 6557 1 19 . 1 1 4 4 THR HG23 H 1 1.190 0.01 . 1 . . . . . . . . 6557 1 20 . 1 1 5 5 PHE H H 1 8.220 0.01 . 1 . . . . . . . . 6557 1 21 . 1 1 5 5 PHE HA H 1 4.260 0.01 . 1 . . . . . . . . 6557 1 22 . 1 1 5 5 PHE HB2 H 1 3.120 0.01 . 2 . . . . . . . . 6557 1 23 . 1 1 5 5 PHE HB3 H 1 3.040 0.01 . 2 . . . . . . . . 6557 1 24 . 1 1 5 5 PHE HD1 H 1 7.020 0.01 . 1 . . . . . . . . 6557 1 25 . 1 1 5 5 PHE HD2 H 1 7.020 0.01 . 1 . . . . . . . . 6557 1 26 . 1 1 5 5 PHE HE1 H 1 7.110 0.01 . 1 . . . . . . . . 6557 1 27 . 1 1 5 5 PHE HE2 H 1 7.110 0.01 . 1 . . . . . . . . 6557 1 28 . 1 1 5 5 PHE HZ H 1 7.060 0.01 . 3 . . . . . . . . 6557 1 29 . 1 1 6 6 HIS H H 1 8.090 0.01 . 1 . . . . . . . . 6557 1 30 . 1 1 6 6 HIS HA H 1 4.100 0.01 . 1 . . . . . . . . 6557 1 31 . 1 1 6 6 HIS HB2 H 1 3.310 0.01 . 1 . . . . . . . . 6557 1 32 . 1 1 6 6 HIS HB3 H 1 3.310 0.01 . 1 . . . . . . . . 6557 1 33 . 1 1 6 6 HIS HD2 H 1 7.350 0.01 . 1 . . . . . . . . 6557 1 34 . 1 1 6 6 HIS HE1 H 1 8.680 0.01 . 1 . . . . . . . . 6557 1 35 . 1 1 7 7 GLN H H 1 8.280 0.01 . 1 . . . . . . . . 6557 1 36 . 1 1 7 7 GLN HA H 1 3.920 0.01 . 1 . . . . . . . . 6557 1 37 . 1 1 7 7 GLN HB2 H 1 2.190 0.01 . 2 . . . . . . . . 6557 1 38 . 1 1 7 7 GLN HB3 H 1 2.020 0.01 . 2 . . . . . . . . 6557 1 39 . 1 1 7 7 GLN HG2 H 1 2.460 0.01 . 2 . . . . . . . . 6557 1 40 . 1 1 7 7 GLN HG3 H 1 2.310 0.01 . 2 . . . . . . . . 6557 1 41 . 1 1 7 7 GLN HE21 H 1 6.740 0.01 . 1 . . . . . . . . 6557 1 42 . 1 1 7 7 GLN HE22 H 1 7.540 0.01 . 1 . . . . . . . . 6557 1 43 . 1 1 8 8 ALA H H 1 8.130 0.01 . 1 . . . . . . . . 6557 1 44 . 1 1 8 8 ALA HA H 1 4.020 0.01 . 1 . . . . . . . . 6557 1 45 . 1 1 8 8 ALA HB1 H 1 1.380 0.01 . 1 . . . . . . . . 6557 1 46 . 1 1 8 8 ALA HB2 H 1 1.380 0.01 . 1 . . . . . . . . 6557 1 47 . 1 1 8 8 ALA HB3 H 1 1.380 0.01 . 1 . . . . . . . . 6557 1 48 . 1 1 9 9 LEU H H 1 7.420 0.01 . 1 . . . . . . . . 6557 1 49 . 1 1 9 9 LEU HA H 1 3.930 0.01 . 1 . . . . . . . . 6557 1 50 . 1 1 9 9 LEU HB2 H 1 1.630 0.01 . 2 . . . . . . . . 6557 1 51 . 1 1 9 9 LEU HB3 H 1 1.340 0.01 . 2 . . . . . . . . 6557 1 52 . 1 1 9 9 LEU HG H 1 1.470 0.01 . 1 . . . . . . . . 6557 1 53 . 1 1 9 9 LEU HD11 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 54 . 1 1 9 9 LEU HD12 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 55 . 1 1 9 9 LEU HD13 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 56 . 1 1 9 9 LEU HD21 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 57 . 1 1 9 9 LEU HD22 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 58 . 1 1 9 9 LEU HD23 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 59 . 1 1 10 10 LEU H H 1 7.380 0.01 . 1 . . . . . . . . 6557 1 60 . 1 1 10 10 LEU HA H 1 4.160 0.01 . 1 . . . . . . . . 6557 1 61 . 1 1 10 10 LEU HB2 H 1 1.700 0.01 . 2 . . . . . . . . 6557 1 62 . 1 1 10 10 LEU HB3 H 1 1.500 0.01 . 2 . . . . . . . . 6557 1 63 . 1 1 10 10 LEU HG H 1 1.680 0.01 . 1 . . . . . . . . 6557 1 64 . 1 1 10 10 LEU HD11 H 1 0.800 0.01 . 1 . . . . . . . . 6557 1 65 . 1 1 10 10 LEU HD12 H 1 0.800 0.01 . 1 . . . . . . . . 6557 1 66 . 1 1 10 10 LEU HD13 H 1 0.800 0.01 . 1 . . . . . . . . 6557 1 67 . 1 1 10 10 LEU HD21 H 1 0.770 0.01 . 1 . . . . . . . . 6557 1 68 . 1 1 10 10 LEU HD22 H 1 0.770 0.01 . 1 . . . . . . . . 6557 1 69 . 1 1 10 10 LEU HD23 H 1 0.770 0.01 . 1 . . . . . . . . 6557 1 70 . 1 1 11 11 ASP H H 1 7.810 0.01 . 1 . . . . . . . . 6557 1 71 . 1 1 11 11 ASP HA H 1 4.840 0.01 . 1 . . . . . . . . 6557 1 72 . 1 1 11 11 ASP HB2 H 1 3.100 0.01 . 2 . . . . . . . . 6557 1 73 . 1 1 11 11 ASP HB3 H 1 2.610 0.01 . 2 . . . . . . . . 6557 1 74 . 1 1 12 12 PRO HA H 1 4.240 0.01 . 1 . . . . . . . . 6557 1 75 . 1 1 12 12 PRO HB2 H 1 2.320 0.01 . 2 . . . . . . . . 6557 1 76 . 1 1 12 12 PRO HB3 H 1 1.940 0.01 . 2 . . . . . . . . 6557 1 77 . 1 1 12 12 PRO HG2 H 1 2.000 0.01 . 1 . . . . . . . . 6557 1 78 . 1 1 12 12 PRO HG3 H 1 2.000 0.01 . 1 . . . . . . . . 6557 1 79 . 1 1 12 12 PRO HD2 H 1 4.030 0.01 . 2 . . . . . . . . 6557 1 80 . 1 1 12 12 PRO HD3 H 1 3.880 0.01 . 2 . . . . . . . . 6557 1 81 . 1 1 13 13 ARG H H 1 8.430 0.01 . 1 . . . . . . . . 6557 1 82 . 1 1 13 13 ARG HA H 1 4.030 0.01 . 1 . . . . . . . . 6557 1 83 . 1 1 13 13 ARG HB2 H 1 1.840 0.01 . 1 . . . . . . . . 6557 1 84 . 1 1 13 13 ARG HB3 H 1 1.840 0.01 . 1 . . . . . . . . 6557 1 85 . 1 1 13 13 ARG HG2 H 1 1.680 0.01 . 2 . . . . . . . . 6557 1 86 . 1 1 13 13 ARG HD2 H 1 3.210 0.01 . 2 . . . . . . . . 6557 1 87 . 1 1 13 13 ARG HD3 H 1 3.100 0.01 . 2 . . . . . . . . 6557 1 88 . 1 1 14 14 VAL H H 1 7.470 0.01 . 1 . . . . . . . . 6557 1 89 . 1 1 14 14 VAL HA H 1 3.910 0.01 . 1 . . . . . . . . 6557 1 90 . 1 1 14 14 VAL HB H 1 2.320 0.01 . 1 . . . . . . . . 6557 1 91 . 1 1 14 14 VAL HG11 H 1 0.950 0.01 . 1 . . . . . . . . 6557 1 92 . 1 1 14 14 VAL HG12 H 1 0.950 0.01 . 1 . . . . . . . . 6557 1 93 . 1 1 14 14 VAL HG13 H 1 0.950 0.01 . 1 . . . . . . . . 6557 1 94 . 1 1 14 14 VAL HG21 H 1 0.930 0.01 . 1 . . . . . . . . 6557 1 95 . 1 1 14 14 VAL HG22 H 1 0.930 0.01 . 1 . . . . . . . . 6557 1 96 . 1 1 14 14 VAL HG23 H 1 0.930 0.01 . 1 . . . . . . . . 6557 1 97 . 1 1 15 15 ARG H H 1 8.010 0.01 . 1 . . . . . . . . 6557 1 98 . 1 1 15 15 ARG HA H 1 4.090 0.01 . 1 . . . . . . . . 6557 1 99 . 1 1 15 15 ARG HB2 H 1 1.920 0.01 . 2 . . . . . . . . 6557 1 100 . 1 1 15 15 ARG HB3 H 1 1.840 0.01 . 2 . . . . . . . . 6557 1 101 . 1 1 15 15 ARG HG2 H 1 1.680 0.01 . 2 . . . . . . . . 6557 1 102 . 1 1 15 15 ARG HD2 H 1 3.180 0.01 . 1 . . . . . . . . 6557 1 103 . 1 1 15 15 ARG HD3 H 1 3.180 0.01 . 1 . . . . . . . . 6557 1 104 . 1 1 16 16 GLY H H 1 8.110 0.01 . 1 . . . . . . . . 6557 1 105 . 1 1 16 16 GLY HA2 H 1 3.840 0.01 . 2 . . . . . . . . 6557 1 106 . 1 1 16 16 GLY HA3 H 1 3.730 0.01 . 2 . . . . . . . . 6557 1 107 . 1 1 17 17 LEU H H 1 7.590 0.01 . 1 . . . . . . . . 6557 1 108 . 1 1 17 17 LEU HA H 1 4.120 0.01 . 1 . . . . . . . . 6557 1 109 . 1 1 17 17 LEU HB2 H 1 1.550 0.01 . 2 . . . . . . . . 6557 1 110 . 1 1 17 17 LEU HB3 H 1 1.230 0.01 . 2 . . . . . . . . 6557 1 111 . 1 1 17 17 LEU HG H 1 1.540 0.01 . 1 . . . . . . . . 6557 1 112 . 1 1 17 17 LEU HD11 H 1 0.820 0.01 . 1 . . . . . . . . 6557 1 113 . 1 1 17 17 LEU HD12 H 1 0.820 0.01 . 1 . . . . . . . . 6557 1 114 . 1 1 17 17 LEU HD13 H 1 0.820 0.01 . 1 . . . . . . . . 6557 1 115 . 1 1 17 17 LEU HD21 H 1 0.740 0.01 . 1 . . . . . . . . 6557 1 116 . 1 1 17 17 LEU HD22 H 1 0.740 0.01 . 1 . . . . . . . . 6557 1 117 . 1 1 17 17 LEU HD23 H 1 0.740 0.01 . 1 . . . . . . . . 6557 1 118 . 1 1 18 18 TYR H H 1 7.540 0.01 . 1 . . . . . . . . 6557 1 119 . 1 1 18 18 TYR HA H 1 4.280 0.01 . 1 . . . . . . . . 6557 1 120 . 1 1 18 18 TYR HB2 H 1 2.660 0.01 . 2 . . . . . . . . 6557 1 121 . 1 1 18 18 TYR HB3 H 1 2.610 0.01 . 2 . . . . . . . . 6557 1 122 . 1 1 18 18 TYR HD1 H 1 6.980 0.01 . 1 . . . . . . . . 6557 1 123 . 1 1 18 18 TYR HD2 H 1 6.980 0.01 . 1 . . . . . . . . 6557 1 124 . 1 1 18 18 TYR HE1 H 1 6.600 0.01 . 1 . . . . . . . . 6557 1 125 . 1 1 18 18 TYR HE2 H 1 6.600 0.01 . 1 . . . . . . . . 6557 1 126 . 1 1 19 19 PHE H H 1 8.050 0.01 . 1 . . . . . . . . 6557 1 127 . 1 1 19 19 PHE HA H 1 4.870 0.01 . 1 . . . . . . . . 6557 1 128 . 1 1 19 19 PHE HB2 H 1 3.050 0.01 . 2 . . . . . . . . 6557 1 129 . 1 1 19 19 PHE HB3 H 1 2.850 0.01 . 2 . . . . . . . . 6557 1 130 . 1 1 19 19 PHE HD1 H 1 7.240 0.01 . 1 . . . . . . . . 6557 1 131 . 1 1 19 19 PHE HD2 H 1 7.240 0.01 . 1 . . . . . . . . 6557 1 132 . 1 1 19 19 PHE HE1 H 1 7.200 0.01 . 1 . . . . . . . . 6557 1 133 . 1 1 19 19 PHE HE2 H 1 7.200 0.01 . 1 . . . . . . . . 6557 1 134 . 1 1 19 19 PHE HZ H 1 7.130 0.01 . 3 . . . . . . . . 6557 1 135 . 1 1 20 20 PRO HA H 1 4.390 0.01 . 1 . . . . . . . . 6557 1 136 . 1 1 20 20 PRO HB2 H 1 2.200 0.01 . 2 . . . . . . . . 6557 1 137 . 1 1 20 20 PRO HB3 H 1 1.900 0.01 . 2 . . . . . . . . 6557 1 138 . 1 1 20 20 PRO HG2 H 1 1.880 0.01 . 1 . . . . . . . . 6557 1 139 . 1 1 20 20 PRO HG3 H 1 1.880 0.01 . 1 . . . . . . . . 6557 1 140 . 1 1 20 20 PRO HD2 H 1 3.410 0.01 . 1 . . . . . . . . 6557 1 141 . 1 1 20 20 PRO HD3 H 1 3.410 0.01 . 1 . . . . . . . . 6557 1 142 . 1 1 21 21 ALA H H 1 8.380 0.01 . 1 . . . . . . . . 6557 1 143 . 1 1 21 21 ALA HA H 1 4.250 0.01 . 1 . . . . . . . . 6557 1 144 . 1 1 21 21 ALA HB1 H 1 1.360 0.01 . 1 . . . . . . . . 6557 1 145 . 1 1 21 21 ALA HB2 H 1 1.360 0.01 . 1 . . . . . . . . 6557 1 146 . 1 1 21 21 ALA HB3 H 1 1.360 0.01 . 1 . . . . . . . . 6557 1 147 . 1 1 22 22 GLY H H 1 8.220 0.01 . 1 . . . . . . . . 6557 1 148 . 1 1 22 22 GLY HA2 H 1 3.930 0.01 . 2 . . . . . . . . 6557 1 149 . 1 1 22 22 GLY HA3 H 1 3.810 0.01 . 2 . . . . . . . . 6557 1 150 . 1 1 23 23 GLY H H 1 8.070 0.01 . 1 . . . . . . . . 6557 1 151 . 1 1 23 23 GLY HA2 H 1 3.840 0.01 . 1 . . . . . . . . 6557 1 152 . 1 1 23 23 GLY HA3 H 1 3.840 0.01 . 1 . . . . . . . . 6557 1 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J-values_set_1 _Coupling_constant_list.Entry_ID 6557 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 6557 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 SER H H 1 . . 1 1 2 2 SER HA H 1 . 4.4 . . 0.01 . . . . . . . . . . . 6557 1 2 3JHNHA . 1 1 3 3 THR H H 1 . . 1 1 3 3 THR HA H 1 . 6.0 . . 0.01 . . . . . . . . . . . 6557 1 3 3JHNHA . 1 1 4 4 THR H H 1 . . 1 1 4 4 THR HA H 1 . 5.2 . . 0.01 . . . . . . . . . . . 6557 1 4 3JHNHA . 1 1 5 5 PHE H H 1 . . 1 1 5 5 PHE HA H 1 . 4.7 . . 0.01 . . . . . . . . . . . 6557 1 5 3JHNHA . 1 1 6 6 HIS H H 1 . . 1 1 6 6 HIS HA H 1 . 5.2 . . 0.01 . . . . . . . . . . . 6557 1 6 3JHNHA . 1 1 7 7 GLN H H 1 . . 1 1 7 7 GLN HA H 1 . 5.0 . . 0.01 . . . . . . . . . . . 6557 1 7 3JHNHA . 1 1 8 8 ALA H H 1 . . 1 1 8 8 ALA HA H 1 . 4.6 . . 0.01 . . . . . . . . . . . 6557 1 8 3JHNHA . 1 1 9 9 LEU H H 1 . . 1 1 9 9 LEU HA H 1 . 5.6 . . 0.01 . . . . . . . . . . . 6557 1 9 3JHNHA . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU HA H 1 . 7.5 . . 0.01 . . . . . . . . . . . 6557 1 10 3JHNHA . 1 1 13 13 ARG H H 1 . . 1 1 13 13 ARG HA H 1 . 6.6 . . 0.01 . . . . . . . . . . . 6557 1 11 3JHNHA . 1 1 14 14 VAL H H 1 . . 1 1 14 14 VAL HA H 1 . 7.9 . . 0.01 . . . . . . . . . . . 6557 1 12 3JHNHA . 1 1 15 15 ARG H H 1 . . 1 1 15 15 ARG HA H 1 . 4.6 . . 0.01 . . . . . . . . . . . 6557 1 13 3JHNHA . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU HA H 1 . 6.9 . . 0.01 . . . . . . . . . . . 6557 1 14 3JHNHA . 1 1 18 18 TYR H H 1 . . 1 1 18 18 TYR HA H 1 . 8.4 . . 0.01 . . . . . . . . . . . 6557 1 15 3JHNHA . 1 1 21 21 ALA H H 1 . . 1 1 21 21 ALA HA H 1 . 6.1 . . 0.01 . . . . . . . . . . . 6557 1 stop_ save_