data_18645 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18645 _Entry.Title ; NMR solution structure of PawS Derived Peptide 7 (PDP-7) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-06 _Entry.Accession_date 2012-08-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Head to tail (Gly-Asp) cyclic peptide' _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 Alysha Elliott . G. . 18645 2 Joshua Mylne . S. . 18645 3 Johan Rosengren . K. . 18645 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' . 18645 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cyclic peptide' . 18645 'PawS derived' . 18645 'plant peptide' . 18645 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18645 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 18645 '1H chemical shifts' 94 18645 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 . . 2014-05-13 2012-08-06 update BMRB 'update entry citation' 18645 1 . . 2013-08-15 2012-08-06 original author 'original release' 18645 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18641 'PawS derived peptide 11 (PDP-11)' 18645 BMRB 18643 'PawS Derived Peptide 4 (PDP-4)' 18645 BMRB 18644 'PawS Derived Peptide 5 (PDP-5)' 18645 PDB 2LWU 'BMRB Entry Tracking System' 18645 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18645 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24681618 _Citation.Full_citation . _Citation.Title 'Evolutionary Origins of a Bioactive Peptide Buried within Preproalbumin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plant Cell' _Citation.Journal_name_full 'The Plant cell' _Citation.Journal_volume 26 _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 981 _Citation.Page_last 995 _Citation.Year 2014 _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 Alysha Elliott . G. . 18645 1 2 Christina Delay . . . 18645 1 3 Huanle Liu . . . 18645 1 4 Zaiyang Phua . . . 18645 1 5 'K. Johan' Rosengren . . . 18645 1 6 Aurelie Benfield . H. . 18645 1 7 Jose Panero . L. . 18645 1 8 Michelle Colgrave . L. . 18645 1 9 Achala Jayasena . S. . 18645 1 10 Kerry Dunse . M. . 18645 1 11 Marilyn Anderson . A. . 18645 1 12 Edward Schilling . E. . 18645 1 13 Daniel Ortiz-Barrientos . . . 18645 1 14 David Craik . J. . 18645 1 15 Joshua Mylne . S. . 18645 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18645 _Assembly.ID 1 _Assembly.Name 'PawS Derived Peptide 7 (PDP-7)' _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 'PawS Derived Peptide 7 (PDP-7)' 1 $PDP-7 A . yes native no no . . . 18645 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDP-7 _Entity.Sf_category entity _Entity.Sf_framecode PDP-7 _Entity.Entry_ID 18645 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDP-7 _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 GHCIPTTSGPICLRD _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1571.825 _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 yes GB JX262730 . Oe_PawS1 . . . . . . . . . . . . . . 18645 1 2 no PDB 2LWU . "Nmr Solution Structure Of Paws Derived Peptide 7 (pdp-7)" . . . . . 100.00 15 100.00 100.00 5.68e-01 . . . . 18645 1 3 no GB AFQ93661 . "preproalbumin PawS1 [Otopappus epaleaceus]" . . . . . 100.00 167 100.00 100.00 2.01e-01 . . . . 18645 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 . 18645 1 2 . HIS . 18645 1 3 . CYS . 18645 1 4 . ILE . 18645 1 5 . PRO . 18645 1 6 . THR . 18645 1 7 . THR . 18645 1 8 . SER . 18645 1 9 . GLY . 18645 1 10 . PRO . 18645 1 11 . ILE . 18645 1 12 . CYS . 18645 1 13 . LEU . 18645 1 14 . ARG . 18645 1 15 . ASP . 18645 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 18645 1 . HIS 2 2 18645 1 . CYS 3 3 18645 1 . ILE 4 4 18645 1 . PRO 5 5 18645 1 . THR 6 6 18645 1 . THR 7 7 18645 1 . SER 8 8 18645 1 . GLY 9 9 18645 1 . PRO 10 10 18645 1 . ILE 11 11 18645 1 . CYS 12 12 18645 1 . LEU 13 13 18645 1 . ARG 14 14 18645 1 . ASP 15 15 18645 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 18645 _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 $PDP-7 . 243770 organism . 'Otopappus epaleaceus' 'Otopappus epaleaceus' . . Eukaryota Viridiplantae Otopappus epaleaceus . . . . . . . . . . . . . . . . Oe_pawS1 . . . . 18645 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 18645 _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 $PDP-7 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'solid phase peptide synthesis' . . 18645 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18645 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% H2O/10% D2O/10% DMSO' _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 PDP-7 'natural abundance' . . 1 $PDP-7 . . 3 . . mg/mL . . . . 18645 1 2 DMSO 'natural abundance' . . . . . . 10 . . % . . . . 18645 1 3 H2O 'natural abundance' . . . . . . 80 . . % . . . . 18645 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18645 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18645 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% D2O / 10% DMSO' _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 PDP-7 'natural abundance' . . 1 $PDP-7 . . 3 . . mg/mL . . . . 18645 2 2 DMSO 'natural abundance' . . . . . . 10 . . % . . . . 18645 2 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 18645 2 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 18645 _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 . M 18645 1 pH 5.0 . pH 18645 1 pressure 1 . atm 18645 1 temperature 298 . K 18645 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18645 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18645 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18645 1 processing 18645 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18645 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18645 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18645 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18645 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18645 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18645 3 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 18645 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18645 _NMR_spectrometer.ID 2 _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 18645 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18645 1 2 spectrometer_2 Bruker Avance . 500 . . . 18645 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 18645 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18645 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18645 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18645 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18645 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18645 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18645 1 7 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18645 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 18645 _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 C 13 DSS 'methyl carbon' . . . . ppm 0.00 internal direct 0.251449530 . . . . . . . . . 18645 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18645 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 18645 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 18645 1 6 '2D 1H-13C HSQC' . . . 18645 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 4.200 0.001 . . . . . A 1 GLY HA2 . 18645 1 2 . 1 1 1 1 GLY HA3 H 1 3.770 0.006 . . . . . A 1 GLY HA3 . 18645 1 3 . 1 1 1 1 GLY H H 1 8.224 0.000 . . . . . A 1 GLY H1 . 18645 1 4 . 1 1 1 1 GLY CA C 13 45.384 0.007 . . . . . A 1 GLY CA . 18645 1 5 . 1 1 2 2 HIS H H 1 8.059 0.001 . . . . . A 2 HIS H . 18645 1 6 . 1 1 2 2 HIS HA H 1 4.770 0.000 . . . . . A 2 HIS HA . 18645 1 7 . 1 1 2 2 HIS HB2 H 1 3.257 0.007 . . . . . A 2 HIS QB . 18645 1 8 . 1 1 2 2 HIS HB3 H 1 3.257 0.007 . . . . . A 2 HIS HB3 . 18645 1 9 . 1 1 2 2 HIS HD1 H 1 7.168 0.003 . . . . . A 2 HIS HD1 . 18645 1 10 . 1 1 2 2 HIS HD2 H 1 7.158 0.000 . . . . . A 2 HIS HD2 . 18645 1 11 . 1 1 2 2 HIS HE1 H 1 8.625 0.000 . . . . . A 2 HIS HE1 . 18645 1 12 . 1 1 2 2 HIS CA C 13 55.234 0.000 . . . . . A 2 HIS CA . 18645 1 13 . 1 1 2 2 HIS CB C 13 28.980 0.000 . . . . . A 2 HIS CB . 18645 1 14 . 1 1 3 3 CYS H H 1 8.688 0.000 . . . . . A 3 CYS H . 18645 1 15 . 1 1 3 3 CYS HA H 1 5.479 0.000 . . . . . A 3 CYS HA . 18645 1 16 . 1 1 3 3 CYS HB2 H 1 3.148 0.005 . . . . . A 3 CYS HB2 . 18645 1 17 . 1 1 3 3 CYS HB3 H 1 2.605 0.001 . . . . . A 3 CYS HB3 . 18645 1 18 . 1 1 3 3 CYS CA C 13 55.919 0.000 . . . . . A 3 CYS CA . 18645 1 19 . 1 1 3 3 CYS CB C 13 47.425 0.000 . . . . . A 3 CYS CB . 18645 1 20 . 1 1 4 4 ILE H H 1 9.034 0.000 . . . . . A 4 ILE H . 18645 1 21 . 1 1 4 4 ILE HA H 1 4.677 0.000 . . . . . A 4 ILE HA . 18645 1 22 . 1 1 4 4 ILE HB H 1 1.916 0.000 . . . . . A 4 ILE HB . 18645 1 23 . 1 1 4 4 ILE HG12 H 1 1.507 0.000 . . . . . A 4 ILE HG12 . 18645 1 24 . 1 1 4 4 ILE HG13 H 1 1.125 0.000 . . . . . A 4 ILE HG13 . 18645 1 25 . 1 1 4 4 ILE HG21 H 1 0.930 0.004 . . . . . A 4 ILE HG21 . 18645 1 26 . 1 1 4 4 ILE HG22 H 1 0.930 0.004 . . . . . A 4 ILE HG22 . 18645 1 27 . 1 1 4 4 ILE HG23 H 1 0.930 0.004 . . . . . A 4 ILE HG23 . 18645 1 28 . 1 1 4 4 ILE HD11 H 1 0.879 0.005 . . . . . A 4 ILE HD11 . 18645 1 29 . 1 1 4 4 ILE HD12 H 1 0.879 0.005 . . . . . A 4 ILE HD12 . 18645 1 30 . 1 1 4 4 ILE HD13 H 1 0.879 0.005 . . . . . A 4 ILE HD13 . 18645 1 31 . 1 1 4 4 ILE CA C 13 58.060 0.000 . . . . . A 4 ILE CA . 18645 1 32 . 1 1 4 4 ILE CB C 13 40.513 0.000 . . . . . A 4 ILE CB . 18645 1 33 . 1 1 4 4 ILE CG1 C 13 26.701 0.003 . . . . . A 4 ILE CG1 . 18645 1 34 . 1 1 4 4 ILE CD1 C 13 17.745 0.000 . . . . . A 4 ILE CD1 . 18645 1 35 . 1 1 5 5 PRO HA H 1 4.481 0.000 . . . . . A 5 PRO HA . 18645 1 36 . 1 1 5 5 PRO HB2 H 1 2.214 0.000 . . . . . A 5 PRO HB2 . 18645 1 37 . 1 1 5 5 PRO HB3 H 1 2.055 0.002 . . . . . A 5 PRO HB3 . 18645 1 38 . 1 1 5 5 PRO HG2 H 1 2.134 0.001 . . . . . A 5 PRO HG2 . 18645 1 39 . 1 1 5 5 PRO HG3 H 1 2.003 0.005 . . . . . A 5 PRO HG3 . 18645 1 40 . 1 1 5 5 PRO HD2 H 1 3.831 0.003 . . . . . A 5 PRO HD2 . 18645 1 41 . 1 1 5 5 PRO HD3 H 1 3.783 0.006 . . . . . A 5 PRO HD3 . 18645 1 42 . 1 1 5 5 PRO CA C 13 63.204 0.000 . . . . . A 5 PRO CA . 18645 1 43 . 1 1 5 5 PRO CB C 13 32.291 0.008 . . . . . A 5 PRO CB . 18645 1 44 . 1 1 5 5 PRO CG C 13 27.359 0.009 . . . . . A 5 PRO CG . 18645 1 45 . 1 1 5 5 PRO CD C 13 51.037 0.004 . . . . . A 5 PRO CD . 18645 1 46 . 1 1 6 6 THR H H 1 8.694 0.000 . . . . . A 6 THR H . 18645 1 47 . 1 1 6 6 THR HA H 1 4.155 0.000 . . . . . A 6 THR HA . 18645 1 48 . 1 1 6 6 THR HB H 1 4.363 0.000 . . . . . A 6 THR HB . 18645 1 49 . 1 1 6 6 THR HG21 H 1 1.322 0.000 . . . . . A 6 THR HG21 . 18645 1 50 . 1 1 6 6 THR HG22 H 1 1.322 0.000 . . . . . A 6 THR HG22 . 18645 1 51 . 1 1 6 6 THR HG23 H 1 1.322 0.000 . . . . . A 6 THR HG23 . 18645 1 52 . 1 1 6 6 THR CA C 13 60.796 0.000 . . . . . A 6 THR CA . 18645 1 53 . 1 1 6 6 THR CB C 13 73.138 0.000 . . . . . A 6 THR CB . 18645 1 54 . 1 1 6 6 THR CG2 C 13 21.248 0.000 . . . . . A 6 THR CG2 . 18645 1 55 . 1 1 7 7 THR H H 1 8.489 0.006 . . . . . A 7 THR H . 18645 1 56 . 1 1 7 7 THR HA H 1 4.198 0.004 . . . . . A 7 THR HA . 18645 1 57 . 1 1 7 7 THR HB H 1 4.376 0.003 . . . . . A 7 THR HB . 18645 1 58 . 1 1 7 7 THR HG21 H 1 1.333 0.004 . . . . . A 7 THR HG21 . 18645 1 59 . 1 1 7 7 THR HG22 H 1 1.333 0.004 . . . . . A 7 THR HG22 . 18645 1 60 . 1 1 7 7 THR HG23 H 1 1.333 0.004 . . . . . A 7 THR HG23 . 18645 1 61 . 1 1 7 7 THR CA C 13 64.690 0.000 . . . . . A 7 THR CA . 18645 1 62 . 1 1 7 7 THR CB C 13 68.928 0.000 . . . . . A 7 THR CB . 18645 1 63 . 1 1 7 7 THR CG2 C 13 22.225 0.000 . . . . . A 7 THR CG2 . 18645 1 64 . 1 1 8 8 SER H H 1 8.258 0.000 . . . . . A 8 SER H . 18645 1 65 . 1 1 8 8 SER HA H 1 4.689 0.000 . . . . . A 8 SER HA . 18645 1 66 . 1 1 8 8 SER HB2 H 1 3.869 0.000 . . . . . A 8 SER QB . 18645 1 67 . 1 1 8 8 SER HB3 H 1 3.869 0.000 . . . . . A 8 SER HB3 . 18645 1 68 . 1 1 8 8 SER CA C 13 60.732 0.000 . . . . . A 8 SER CA . 18645 1 69 . 1 1 8 8 SER CB C 13 63.765 0.000 . . . . . A 8 SER CB . 18645 1 70 . 1 1 9 9 GLY H H 1 7.516 0.000 . . . . . A 9 GLY H . 18645 1 71 . 1 1 9 9 GLY HA2 H 1 4.549 0.000 . . . . . A 9 GLY HA2 . 18645 1 72 . 1 1 9 9 GLY HA3 H 1 4.000 0.000 . . . . . A 9 GLY HA3 . 18645 1 73 . 1 1 9 9 GLY CA C 13 43.975 0.007 . . . . . A 9 GLY CA . 18645 1 74 . 1 1 10 10 PRO HA H 1 4.889 0.003 . . . . . A 10 PRO HA . 18645 1 75 . 1 1 10 10 PRO HB2 H 1 2.122 0.004 . . . . . A 10 PRO HB2 . 18645 1 76 . 1 1 10 10 PRO HB3 H 1 1.809 0.002 . . . . . A 10 PRO HB3 . 18645 1 77 . 1 1 10 10 PRO HG2 H 1 2.099 0.007 . . . . . A 10 PRO HG2 . 18645 1 78 . 1 1 10 10 PRO HG3 H 1 2.015 0.005 . . . . . A 10 PRO HG3 . 18645 1 79 . 1 1 10 10 PRO HD2 H 1 3.648 0.001 . . . . . A 10 PRO QD . 18645 1 80 . 1 1 10 10 PRO HD3 H 1 3.648 0.001 . . . . . A 10 PRO HD3 . 18645 1 81 . 1 1 10 10 PRO CA C 13 63.365 0.000 . . . . . A 10 PRO CA . 18645 1 82 . 1 1 10 10 PRO CB C 13 32.291 0.008 . . . . . A 10 PRO CB . 18645 1 83 . 1 1 10 10 PRO CG C 13 27.534 0.038 . . . . . A 10 PRO CG . 18645 1 84 . 1 1 10 10 PRO CD C 13 49.668 0.000 . . . . . A 10 PRO CD . 18645 1 85 . 1 1 11 11 ILE H H 1 8.805 0.000 . . . . . A 11 ILE H . 18645 1 86 . 1 1 11 11 ILE HA H 1 4.368 0.000 . . . . . A 11 ILE HA . 18645 1 87 . 1 1 11 11 ILE HB H 1 1.815 0.000 . . . . . A 11 ILE HB . 18645 1 88 . 1 1 11 11 ILE HG12 H 1 1.512 0.000 . . . . . A 11 ILE HG12 . 18645 1 89 . 1 1 11 11 ILE HG13 H 1 1.181 0.002 . . . . . A 11 ILE HG13 . 18645 1 90 . 1 1 11 11 ILE HD11 H 1 0.870 0.003 . . . . . A 11 ILE HD11 . 18645 1 91 . 1 1 11 11 ILE HD12 H 1 0.870 0.003 . . . . . A 11 ILE HD12 . 18645 1 92 . 1 1 11 11 ILE HD13 H 1 0.870 0.003 . . . . . A 11 ILE HD13 . 18645 1 93 . 1 1 11 11 ILE CA C 13 60.354 0.000 . . . . . A 11 ILE CA . 18645 1 94 . 1 1 11 11 ILE CB C 13 39.675 0.000 . . . . . A 11 ILE CB . 18645 1 95 . 1 1 11 11 ILE CG1 C 13 27.295 0.006 . . . . . A 11 ILE CG1 . 18645 1 96 . 1 1 12 12 CYS H H 1 8.883 0.000 . . . . . A 12 CYS H . 18645 1 97 . 1 1 12 12 CYS HA H 1 5.165 0.000 . . . . . A 12 CYS HA . 18645 1 98 . 1 1 12 12 CYS HB2 H 1 2.954 0.000 . . . . . A 12 CYS HB2 . 18645 1 99 . 1 1 12 12 CYS HB3 H 1 2.831 0.000 . . . . . A 12 CYS HB3 . 18645 1 100 . 1 1 12 12 CYS CA C 13 55.648 0.000 . . . . . A 12 CYS CA . 18645 1 101 . 1 1 12 12 CYS CB C 13 45.163 0.014 . . . . . A 12 CYS CB . 18645 1 102 . 1 1 13 13 LEU H H 1 8.585 0.000 . . . . . A 13 LEU H . 18645 1 103 . 1 1 13 13 LEU HA H 1 4.514 0.002 . . . . . A 13 LEU HA . 18645 1 104 . 1 1 13 13 LEU HB2 H 1 1.961 0.000 . . . . . A 13 LEU HB2 . 18645 1 105 . 1 1 13 13 LEU HB3 H 1 1.743 0.001 . . . . . A 13 LEU HB3 . 18645 1 106 . 1 1 13 13 LEU HG H 1 1.767 0.000 . . . . . A 13 LEU HG . 18645 1 107 . 1 1 13 13 LEU HD11 H 1 0.958 0.003 . . . . . A 13 LEU HD11 . 18645 1 108 . 1 1 13 13 LEU HD12 H 1 0.958 0.003 . . . . . A 13 LEU HD12 . 18645 1 109 . 1 1 13 13 LEU HD13 H 1 0.958 0.003 . . . . . A 13 LEU HD13 . 18645 1 110 . 1 1 13 13 LEU HD21 H 1 0.863 0.003 . . . . . A 13 LEU HD21 . 18645 1 111 . 1 1 13 13 LEU HD22 H 1 0.863 0.003 . . . . . A 13 LEU HD22 . 18645 1 112 . 1 1 13 13 LEU HD23 H 1 0.863 0.003 . . . . . A 13 LEU HD23 . 18645 1 113 . 1 1 13 13 LEU CA C 13 54.596 0.000 . . . . . A 13 LEU CA . 18645 1 114 . 1 1 13 13 LEU CB C 13 42.838 0.005 . . . . . A 13 LEU CB . 18645 1 115 . 1 1 13 13 LEU CG C 13 24.812 2.814 . . . . . A 13 LEU CG . 18645 1 116 . 1 1 13 13 LEU CD1 C 13 25.327 0.000 . . . . . A 13 LEU CD1 . 18645 1 117 . 1 1 14 14 ARG H H 1 8.560 0.000 . . . . . A 14 ARG H . 18645 1 118 . 1 1 14 14 ARG HA H 1 4.138 0.000 . . . . . A 14 ARG HA . 18645 1 119 . 1 1 14 14 ARG HB2 H 1 1.866 0.000 . . . . . A 14 ARG QB . 18645 1 120 . 1 1 14 14 ARG HB3 H 1 1.866 0.000 . . . . . A 14 ARG HB3 . 18645 1 121 . 1 1 14 14 ARG HG2 H 1 1.698 0.002 . . . . . A 14 ARG QG . 18645 1 122 . 1 1 14 14 ARG HG3 H 1 1.698 0.002 . . . . . A 14 ARG HG3 . 18645 1 123 . 1 1 14 14 ARG HD2 H 1 3.218 0.000 . . . . . A 14 ARG QD . 18645 1 124 . 1 1 14 14 ARG HD3 H 1 3.218 0.000 . . . . . A 14 ARG HD3 . 18645 1 125 . 1 1 14 14 ARG HE H 1 7.232 0.003 . . . . . A 14 ARG HE . 18645 1 126 . 1 1 14 14 ARG CA C 13 58.045 0.000 . . . . . A 14 ARG CA . 18645 1 127 . 1 1 14 14 ARG CB C 13 30.078 0.008 . . . . . A 14 ARG CB . 18645 1 128 . 1 1 14 14 ARG CG C 13 27.252 0.038 . . . . . A 14 ARG CG . 18645 1 129 . 1 1 14 14 ARG CD C 13 43.304 0.000 . . . . . A 14 ARG CD . 18645 1 130 . 1 1 15 15 ASP H H 1 8.059 0.000 . . . . . A 15 ASP H . 18645 1 131 . 1 1 15 15 ASP HA H 1 4.514 0.000 . . . . . A 15 ASP HA . 18645 1 132 . 1 1 15 15 ASP HB2 H 1 3.088 0.000 . . . . . A 15 ASP HB2 . 18645 1 133 . 1 1 15 15 ASP HB3 H 1 2.806 0.000 . . . . . A 15 ASP HB3 . 18645 1 134 . 1 1 15 15 ASP CA C 13 53.615 0.000 . . . . . A 15 ASP CA . 18645 1 135 . 1 1 15 15 ASP CB C 13 38.480 0.000 . . . . . A 15 ASP CB . 18645 1 stop_ save_