data_18418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18418 _Entry.Title ; Pleurocidin-NH2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-24 _Entry.Accession_date 2012-04-24 _Entry.Last_release_date 2013-04-01 _Entry.Original_release_date 2013-04-01 _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 Louic Vermeer . S. . 18418 2 Justyna Kozlowska . . . 18418 3 James Mason . A. . 18418 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' . 18418 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 18418 pleurocidin . 18418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 142 18418 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 . . 2013-04-01 2012-04-24 original author . 18418 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18420 Magainin 18418 PDB 2LS9 'BMRB Entry Tracking System' 18418 stop_ save_ ############### # Citations # ############### save_MD_paper_LSV _Citation.Sf_category citations _Citation.Sf_framecode MD_paper_LSV _Citation.Entry_ID 18418 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'All Atom Simulations of the Initial Binding of Magainin and Pleurocidin to Membranes Comprising of a Mixture of Anionic and Zwitterionic Lipids' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Louic Vermeer . S. . 18418 1 2 Justyna Kozlowska . . . 18418 1 3 Chris Lorenz . D. . 18418 1 4 James Mason . A. . 18418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18418 _Assembly.ID 1 _Assembly.Name pleurocidin _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 pleurocidin 1 $pleurocidin A . yes native no no . . . 18418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pleurocidin _Entity.Sf_category entity _Entity.Sf_framecode pleurocidin _Entity.Entry_ID 18418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pleurocidin _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 ; GWGSFFKKAAHVGKHVGKAA LTHYL ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2718.215 _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 1Z64 . "Nmr Solution Structure Of Pleurocidin In Dpc Micelles" . . . . . 100.00 26 100.00 100.00 4.27e-07 . . . . 18418 1 2 no PDB 2LS9 . Pleurocidin-nh2 . . . . . 100.00 25 100.00 100.00 4.26e-07 . . . . 18418 1 3 no GB AAF17252 . "antimicrobial peptide pleurocidin [Pseudopleuronectes americanus]" . . . . . 100.00 68 100.00 100.00 8.48e-08 . . . . 18418 1 4 no GB AAF17253 . "antimicrobial peptide pleurocidin [Pseudopleuronectes americanus]" . . . . . 100.00 68 100.00 100.00 8.48e-08 . . . . 18418 1 5 no GB AAG10397 . "pleurocidin 2 prepropolypeptide [Pseudopleuronectes americanus]" . . . . . 100.00 68 100.00 100.00 8.48e-08 . . . . 18418 1 6 no GB AAK52842 . "pleurocidin prepropolypeptide, partial [Pseudopleuronectes americanus]" . . . . . 100.00 60 100.00 100.00 1.09e-07 . . . . 18418 1 7 no GB AAK52846 . "pleurocidin prepropolypeptide, partial [Pseudopleuronectes americanus]" . . . . . 100.00 60 100.00 100.00 1.09e-07 . . . . 18418 1 8 no SP P81941 . "RecName: Full=Pleurocidin; Flags: Precursor [Pseudopleuronectes americanus]" . . . . . 100.00 68 100.00 100.00 8.48e-08 . . . . 18418 1 9 no SP Q90ZY0 . "RecName: Full=Pleurocidin; Flags: Precursor [Pseudopleuronectes americanus]" . . . . . 100.00 68 100.00 100.00 8.84e-08 . . . . 18418 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 GLY . 18418 1 2 2 TRP . 18418 1 3 3 GLY . 18418 1 4 4 SER . 18418 1 5 5 PHE . 18418 1 6 6 PHE . 18418 1 7 7 LYS . 18418 1 8 8 LYS . 18418 1 9 9 ALA . 18418 1 10 10 ALA . 18418 1 11 11 HIS . 18418 1 12 12 VAL . 18418 1 13 13 GLY . 18418 1 14 14 LYS . 18418 1 15 15 HIS . 18418 1 16 16 VAL . 18418 1 17 17 GLY . 18418 1 18 18 LYS . 18418 1 19 19 ALA . 18418 1 20 20 ALA . 18418 1 21 21 LEU . 18418 1 22 22 THR . 18418 1 23 23 HIS . 18418 1 24 24 TYR . 18418 1 25 25 LEU . 18418 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 18418 1 . TRP 2 2 18418 1 . GLY 3 3 18418 1 . SER 4 4 18418 1 . PHE 5 5 18418 1 . PHE 6 6 18418 1 . LYS 7 7 18418 1 . LYS 8 8 18418 1 . ALA 9 9 18418 1 . ALA 10 10 18418 1 . HIS 11 11 18418 1 . VAL 12 12 18418 1 . GLY 13 13 18418 1 . LYS 14 14 18418 1 . HIS 15 15 18418 1 . VAL 16 16 18418 1 . GLY 17 17 18418 1 . LYS 18 18 18418 1 . ALA 19 19 18418 1 . ALA 20 20 18418 1 . LEU 21 21 18418 1 . THR 22 22 18418 1 . HIS 23 23 18418 1 . TYR 24 24 18418 1 . LEU 25 25 18418 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 18418 _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 $pleurocidin . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18418 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 18418 _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 $pleurocidin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Amidated C-terminus' . . 18418 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18418 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRIS 'natural abundance' . . . . . . 5 . . mM . . . . 18418 1 2 pleurocidin 'natural abundance' . . 1 $pleurocidin . . 1 . . mM . . . . 18418 1 3 SDS [U-2H] . . . . . . 100 . . mM . . . . 18418 1 4 TSP 'natural abundance' . . . . . . 0.05 . . % . . . . 18418 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18418 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18418 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 18418 _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' 5 . mM 18418 1 pH 7.0 . pH 18418 1 pressure 1 . atm 18418 1 temperature 298 . K 18418 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18418 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18418 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18418 1 processing 18418 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18418 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18418 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18418 2 'structure solution' 18418 2 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18418 _Software.ID 3 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18418 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18418 3 stop_ save_ save_AQUA _Software.Sf_category software _Software.Sf_framecode AQUA _Software.Entry_ID 18418 _Software.ID 4 _Software.Name AQUA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rullmann, Doreleijers and Kaptein' . . 18418 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18418 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18418 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18418 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18418 5 'peak picking' 18418 5 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 18418 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18418 _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 . 500 . . . 18418 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 18418 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18418 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18418 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 18418 _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 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18418 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 18418 _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 NOESY' . . . 18418 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 HA2 H 1 4.249 0.000 . 1 . . . A 1 GLY HA2 . 18418 1 2 . 1 1 1 1 GLY HA3 H 1 4.249 0.000 . 1 . . . A 1 GLY HA3 . 18418 1 3 . 1 1 2 2 TRP H H 1 8.575 0.006 . 1 . . . A 2 TRP H . 18418 1 4 . 1 1 2 2 TRP HA H 1 4.595 0.004 . 1 . . . A 2 TRP HA . 18418 1 5 . 1 1 3 3 GLY H H 1 8.113 0.006 . 1 . . . A 3 GLY H . 18418 1 6 . 1 1 3 3 GLY HA2 H 1 4.096 0.133 . 1 . . . A 3 GLY HA2 . 18418 1 7 . 1 1 3 3 GLY HA3 H 1 4.096 0.133 . 1 . . . A 3 GLY HA3 . 18418 1 8 . 1 1 4 4 SER H H 1 8.490 0.174 . 1 . . . A 4 SER H . 18418 1 9 . 1 1 4 4 SER HA H 1 4.803 0.006 . 1 . . . A 4 SER HA . 18418 1 10 . 1 1 4 4 SER HB2 H 1 3.984 0.076 . 1 . . . A 4 SER HB2 . 18418 1 11 . 1 1 4 4 SER HB3 H 1 3.984 0.076 . 1 . . . A 4 SER HB3 . 18418 1 12 . 1 1 5 5 PHE H H 1 8.067 0.006 . 1 . . . A 5 PHE H . 18418 1 13 . 1 1 5 5 PHE HA H 1 4.284 0.015 . 1 . . . A 5 PHE HA . 18418 1 14 . 1 1 5 5 PHE HB2 H 1 3.179 0.099 . 1 . . . A 5 PHE HB2 . 18418 1 15 . 1 1 5 5 PHE HB3 H 1 3.179 0.099 . 1 . . . A 5 PHE HB3 . 18418 1 16 . 1 1 6 6 PHE H H 1 8.306 0.009 . 1 . . . A 6 PHE H . 18418 1 17 . 1 1 6 6 PHE HA H 1 4.183 0.012 . 1 . . . A 6 PHE HA . 18418 1 18 . 1 1 6 6 PHE HB2 H 1 3.266 0.002 . 1 . . . A 6 PHE HB2 . 18418 1 19 . 1 1 6 6 PHE HB3 H 1 3.266 0.002 . 1 . . . A 6 PHE HB3 . 18418 1 20 . 1 1 7 7 LYS H H 1 8.100 0.003 . 1 . . . A 7 LYS H . 18418 1 21 . 1 1 7 7 LYS HA H 1 4.028 0.007 . 1 . . . A 7 LYS HA . 18418 1 22 . 1 1 7 7 LYS HB2 H 1 1.894 0.098 . 1 . . . A 7 LYS HB2 . 18418 1 23 . 1 1 7 7 LYS HB3 H 1 1.894 0.098 . 1 . . . A 7 LYS HB3 . 18418 1 24 . 1 1 7 7 LYS HG2 H 1 1.510 0.004 . 1 . . . A 7 LYS HG2 . 18418 1 25 . 1 1 7 7 LYS HG3 H 1 1.510 0.004 . 1 . . . A 7 LYS HG3 . 18418 1 26 . 1 1 7 7 LYS HD2 H 1 1.701 0.011 . 1 . . . A 7 LYS HD2 . 18418 1 27 . 1 1 7 7 LYS HD3 H 1 1.701 0.011 . 1 . . . A 7 LYS HD3 . 18418 1 28 . 1 1 7 7 LYS HE2 H 1 3.016 0.001 . 1 . . . A 7 LYS HE2 . 18418 1 29 . 1 1 7 7 LYS HE3 H 1 3.016 0.001 . 1 . . . A 7 LYS HE3 . 18418 1 30 . 1 1 8 8 LYS H H 1 7.734 0.003 . 1 . . . A 8 LYS H . 18418 1 31 . 1 1 8 8 LYS HA H 1 4.159 0.012 . 1 . . . A 8 LYS HA . 18418 1 32 . 1 1 8 8 LYS HB2 H 1 1.830 0.110 . 1 . . . A 8 LYS HB2 . 18418 1 33 . 1 1 8 8 LYS HB3 H 1 1.830 0.110 . 1 . . . A 8 LYS HB3 . 18418 1 34 . 1 1 8 8 LYS HG2 H 1 1.505 0.012 . 1 . . . A 8 LYS HG2 . 18418 1 35 . 1 1 8 8 LYS HG3 H 1 1.505 0.012 . 1 . . . A 8 LYS HG3 . 18418 1 36 . 1 1 8 8 LYS HD2 H 1 1.622 0.006 . 1 . . . A 8 LYS HD2 . 18418 1 37 . 1 1 8 8 LYS HD3 H 1 1.622 0.006 . 1 . . . A 8 LYS HD3 . 18418 1 38 . 1 1 8 8 LYS HE2 H 1 2.984 0.005 . 1 . . . A 8 LYS HE2 . 18418 1 39 . 1 1 8 8 LYS HE3 H 1 2.984 0.005 . 1 . . . A 8 LYS HE3 . 18418 1 40 . 1 1 9 9 ALA H H 1 8.328 0.005 . 1 . . . A 9 ALA H . 18418 1 41 . 1 1 9 9 ALA HA H 1 3.970 0.011 . 1 . . . A 9 ALA HA . 18418 1 42 . 1 1 9 9 ALA HB1 H 1 1.280 0.007 . 1 . . . A 9 ALA HB1 . 18418 1 43 . 1 1 9 9 ALA HB2 H 1 1.280 0.007 . 1 . . . A 9 ALA HB2 . 18418 1 44 . 1 1 9 9 ALA HB3 H 1 1.280 0.007 . 1 . . . A 9 ALA HB3 . 18418 1 45 . 1 1 10 10 ALA H H 1 8.295 0.009 . 1 . . . A 10 ALA H . 18418 1 46 . 1 1 10 10 ALA HA H 1 3.988 0.003 . 1 . . . A 10 ALA HA . 18418 1 47 . 1 1 10 10 ALA HB1 H 1 1.503 0.001 . 1 . . . A 10 ALA HB1 . 18418 1 48 . 1 1 10 10 ALA HB2 H 1 1.503 0.001 . 1 . . . A 10 ALA HB2 . 18418 1 49 . 1 1 10 10 ALA HB3 H 1 1.503 0.001 . 1 . . . A 10 ALA HB3 . 18418 1 50 . 1 1 11 11 HIS H H 1 7.890 0.003 . 1 . . . A 11 HIS H . 18418 1 51 . 1 1 11 11 HIS HA H 1 4.415 0.004 . 1 . . . A 11 HIS HA . 18418 1 52 . 1 1 11 11 HIS HB2 H 1 3.911 1.408 . 1 . . . A 11 HIS HB2 . 18418 1 53 . 1 1 11 11 HIS HB3 H 1 3.911 1.408 . 1 . . . A 11 HIS HB3 . 18418 1 54 . 1 1 11 11 HIS HD2 H 1 8.261 0.000 . 1 . . . A 11 HIS HD2 . 18418 1 55 . 1 1 11 11 HIS HE1 H 1 7.211 0.001 . 1 . . . A 11 HIS HE1 . 18418 1 56 . 1 1 12 12 VAL H H 1 8.154 0.003 . 1 . . . A 12 VAL H . 18418 1 57 . 1 1 12 12 VAL HA H 1 3.848 0.006 . 1 . . . A 12 VAL HA . 18418 1 58 . 1 1 12 12 VAL HB H 1 2.236 0.005 . 1 . . . A 12 VAL HB . 18418 1 59 . 1 1 12 12 VAL HG11 H 1 1.084 0.060 . 1 . . . A 12 VAL HG11 . 18418 1 60 . 1 1 12 12 VAL HG12 H 1 1.084 0.060 . 1 . . . A 12 VAL HG12 . 18418 1 61 . 1 1 12 12 VAL HG13 H 1 1.084 0.060 . 1 . . . A 12 VAL HG13 . 18418 1 62 . 1 1 12 12 VAL HG21 H 1 1.084 0.060 . 1 . . . A 12 VAL HG21 . 18418 1 63 . 1 1 12 12 VAL HG22 H 1 1.084 0.060 . 1 . . . A 12 VAL HG22 . 18418 1 64 . 1 1 12 12 VAL HG23 H 1 1.084 0.060 . 1 . . . A 12 VAL HG23 . 18418 1 65 . 1 1 13 13 GLY H H 1 8.869 0.003 . 1 . . . A 13 GLY H . 18418 1 66 . 1 1 13 13 GLY HA3 H 1 3.714 0.001 . 1 . . . A 13 GLY HA3 . 18418 1 67 . 1 1 14 14 LYS H H 1 8.321 0.006 . 1 . . . A 14 LYS H . 18418 1 68 . 1 1 14 14 LYS HA H 1 4.002 0.010 . 1 . . . A 14 LYS HA . 18418 1 69 . 1 1 14 14 LYS HB2 H 1 1.930 0.012 . 1 . . . A 14 LYS HB2 . 18418 1 70 . 1 1 14 14 LYS HB3 H 1 1.930 0.012 . 1 . . . A 14 LYS HB3 . 18418 1 71 . 1 1 14 14 LYS HG2 H 1 1.509 0.000 . 1 . . . A 14 LYS HG2 . 18418 1 72 . 1 1 14 14 LYS HG3 H 1 1.509 0.000 . 1 . . . A 14 LYS HG3 . 18418 1 73 . 1 1 14 14 LYS HD2 H 1 1.559 0.000 . 1 . . . A 14 LYS HD2 . 18418 1 74 . 1 1 14 14 LYS HD3 H 1 1.559 0.000 . 1 . . . A 14 LYS HD3 . 18418 1 75 . 1 1 14 14 LYS HE2 H 1 2.966 0.000 . 1 . . . A 14 LYS HE2 . 18418 1 76 . 1 1 14 14 LYS HE3 H 1 2.966 0.000 . 1 . . . A 14 LYS HE3 . 18418 1 77 . 1 1 15 15 HIS H H 1 7.749 0.005 . 1 . . . A 15 HIS H . 18418 1 78 . 1 1 15 15 HIS HA H 1 4.413 0.001 . 1 . . . A 15 HIS HA . 18418 1 79 . 1 1 15 15 HIS HB2 H 1 3.330 0.046 . 1 . . . A 15 HIS HB2 . 18418 1 80 . 1 1 15 15 HIS HB3 H 1 3.330 0.046 . 1 . . . A 15 HIS HB3 . 18418 1 81 . 1 1 16 16 VAL H H 1 8.540 0.007 . 1 . . . A 16 VAL H . 18418 1 82 . 1 1 16 16 VAL HA H 1 3.829 0.008 . 1 . . . A 16 VAL HA . 18418 1 83 . 1 1 16 16 VAL HB H 1 2.222 0.005 . 1 . . . A 16 VAL HB . 18418 1 84 . 1 1 16 16 VAL HG11 H 1 1.073 0.055 . 1 . . . A 16 VAL HG11 . 18418 1 85 . 1 1 16 16 VAL HG12 H 1 1.073 0.055 . 1 . . . A 16 VAL HG12 . 18418 1 86 . 1 1 16 16 VAL HG13 H 1 1.073 0.055 . 1 . . . A 16 VAL HG13 . 18418 1 87 . 1 1 16 16 VAL HG21 H 1 1.073 0.055 . 1 . . . A 16 VAL HG21 . 18418 1 88 . 1 1 16 16 VAL HG22 H 1 1.073 0.055 . 1 . . . A 16 VAL HG22 . 18418 1 89 . 1 1 16 16 VAL HG23 H 1 1.073 0.055 . 1 . . . A 16 VAL HG23 . 18418 1 90 . 1 1 17 17 GLY H H 1 8.711 0.002 . 1 . . . A 17 GLY H . 18418 1 91 . 1 1 17 17 GLY HA3 H 1 3.762 0.000 . 1 . . . A 17 GLY HA3 . 18418 1 92 . 1 1 18 18 LYS H H 1 8.312 0.007 . 1 . . . A 18 LYS H . 18418 1 93 . 1 1 18 18 LYS HA H 1 4.065 0.061 . 1 . . . A 18 LYS HA . 18418 1 94 . 1 1 18 18 LYS HB2 H 1 1.961 0.000 . 1 . . . A 18 LYS HB2 . 18418 1 95 . 1 1 18 18 LYS HB3 H 1 1.961 0.000 . 1 . . . A 18 LYS HB3 . 18418 1 96 . 1 1 18 18 LYS HG2 H 1 1.510 0.000 . 1 . . . A 18 LYS HG2 . 18418 1 97 . 1 1 18 18 LYS HG3 H 1 1.510 0.000 . 1 . . . A 18 LYS HG3 . 18418 1 98 . 1 1 18 18 LYS HD2 H 1 1.749 0.008 . 1 . . . A 18 LYS HD2 . 18418 1 99 . 1 1 18 18 LYS HD3 H 1 1.749 0.008 . 1 . . . A 18 LYS HD3 . 18418 1 100 . 1 1 19 19 ALA H H 1 7.968 0.001 . 1 . . . A 19 ALA H . 18418 1 101 . 1 1 19 19 ALA HA H 1 4.215 0.004 . 1 . . . A 19 ALA HA . 18418 1 102 . 1 1 19 19 ALA HB1 H 1 1.559 0.001 . 1 . . . A 19 ALA HB1 . 18418 1 103 . 1 1 19 19 ALA HB2 H 1 1.559 0.001 . 1 . . . A 19 ALA HB2 . 18418 1 104 . 1 1 19 19 ALA HB3 H 1 1.559 0.001 . 1 . . . A 19 ALA HB3 . 18418 1 105 . 1 1 20 20 ALA H H 1 8.562 0.003 . 1 . . . A 20 ALA H . 18418 1 106 . 1 1 20 20 ALA HA H 1 4.162 0.005 . 1 . . . A 20 ALA HA . 18418 1 107 . 1 1 20 20 ALA HB1 H 1 1.606 0.002 . 1 . . . A 20 ALA HB1 . 18418 1 108 . 1 1 20 20 ALA HB2 H 1 1.606 0.002 . 1 . . . A 20 ALA HB2 . 18418 1 109 . 1 1 20 20 ALA HB3 H 1 1.606 0.002 . 1 . . . A 20 ALA HB3 . 18418 1 110 . 1 1 21 21 LEU H H 1 8.437 0.009 . 1 . . . A 21 LEU H . 18418 1 111 . 1 1 21 21 LEU HA H 1 4.175 0.004 . 1 . . . A 21 LEU HA . 18418 1 112 . 1 1 21 21 LEU HB2 H 1 1.885 0.002 . 1 . . . A 21 LEU HB2 . 18418 1 113 . 1 1 21 21 LEU HB3 H 1 1.885 0.002 . 1 . . . A 21 LEU HB3 . 18418 1 114 . 1 1 21 21 LEU HG H 1 0.994 0.001 . 1 . . . A 21 LEU HG . 18418 1 115 . 1 1 22 22 THR H H 1 8.338 0.007 . 1 . . . A 22 THR H . 18418 1 116 . 1 1 22 22 THR HA H 1 3.960 0.005 . 1 . . . A 22 THR HA . 18418 1 117 . 1 1 22 22 THR HB H 1 4.331 0.007 . 1 . . . A 22 THR HB . 18418 1 118 . 1 1 22 22 THR HG21 H 1 1.297 0.006 . 1 . . . A 22 THR HG21 . 18418 1 119 . 1 1 22 22 THR HG22 H 1 1.297 0.006 . 1 . . . A 22 THR HG22 . 18418 1 120 . 1 1 22 22 THR HG23 H 1 1.297 0.006 . 1 . . . A 22 THR HG23 . 18418 1 121 . 1 1 23 23 HIS H H 1 8.067 0.006 . 1 . . . A 23 HIS H . 18418 1 122 . 1 1 23 23 HIS HA H 1 4.333 0.005 . 1 . . . A 23 HIS HA . 18418 1 123 . 1 1 23 23 HIS HE1 H 1 7.208 0.000 . 1 . . . A 23 HIS HE1 . 18418 1 124 . 1 1 24 24 TYR H H 1 8.333 0.007 . 1 . . . A 24 TYR H . 18418 1 125 . 1 1 24 24 TYR HA H 1 4.306 0.004 . 1 . . . A 24 TYR HA . 18418 1 126 . 1 1 24 24 TYR HB2 H 1 3.110 0.041 . 1 . . . A 24 TYR HB2 . 18418 1 127 . 1 1 24 24 TYR HB3 H 1 3.110 0.041 . 1 . . . A 24 TYR HB3 . 18418 1 128 . 1 1 24 24 TYR HD1 H 1 7.207 0.002 . 1 . . . A 24 TYR HD1 . 18418 1 129 . 1 1 24 24 TYR HD2 H 1 7.207 0.002 . 1 . . . A 24 TYR HD2 . 18418 1 130 . 1 1 24 24 TYR HE1 H 1 6.855 0.000 . 1 . . . A 24 TYR HE1 . 18418 1 131 . 1 1 24 24 TYR HE2 H 1 6.855 0.000 . 1 . . . A 24 TYR HE2 . 18418 1 132 . 1 1 25 25 LEU H H 1 8.262 0.003 . 1 . . . A 25 LEU H . 18418 1 133 . 1 1 25 25 LEU HA H 1 4.215 0.004 . 1 . . . A 25 LEU HA . 18418 1 134 . 1 1 25 25 LEU HB2 H 1 1.891 0.007 . 1 . . . A 25 LEU HB2 . 18418 1 135 . 1 1 25 25 LEU HB3 H 1 1.891 0.007 . 1 . . . A 25 LEU HB3 . 18418 1 136 . 1 1 25 25 LEU HG H 1 1.635 0.003 . 1 . . . A 25 LEU HG . 18418 1 137 . 1 1 25 25 LEU HD11 H 1 0.986 0.003 . 1 . . . A 25 LEU HD11 . 18418 1 138 . 1 1 25 25 LEU HD12 H 1 0.986 0.003 . 1 . . . A 25 LEU HD12 . 18418 1 139 . 1 1 25 25 LEU HD13 H 1 0.986 0.003 . 1 . . . A 25 LEU HD13 . 18418 1 140 . 1 1 25 25 LEU HD21 H 1 0.986 0.003 . 1 . . . A 25 LEU HD21 . 18418 1 141 . 1 1 25 25 LEU HD22 H 1 0.986 0.003 . 1 . . . A 25 LEU HD22 . 18418 1 142 . 1 1 25 25 LEU HD23 H 1 0.986 0.003 . 1 . . . A 25 LEU HD23 . 18418 1 stop_ save_