data_18644 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18644 _Entry.Title ; NMR solution structure of PawS Derived Peptide 5 (PDP-5) ; _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. . 18644 2 Joshua Mylne . S. . 18644 3 Johan Rosengren . K. . 18644 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' . 18644 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cyclic peptide' . 18644 'PawS derived' . 18644 'plant peptide' . 18644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 18644 '1H chemical shifts' 128 18644 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' 18644 1 . . 2013-08-15 2012-08-06 original author 'original release' 18644 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)' 18644 BMRB 18643 'PawS Derived Peptide 4 (PDP-4)' 18644 BMRB 18645 'PawS Derived Peptide 7 (PDP-7)' 18644 PDB 2LWT 'BMRB Entry Tracking System' 18644 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18644 _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. . 18644 1 2 Christina Delay . . . 18644 1 3 Huanle Liu . . . 18644 1 4 Zaiyang Phua . . . 18644 1 5 'K. Johan' Rosengren . . . 18644 1 6 Aurelie Benfield . H. . 18644 1 7 Jose Panero . L. . 18644 1 8 Michelle Colgrave . L. . 18644 1 9 Achala Jayasena . S. . 18644 1 10 Kerry Dunse . M. . 18644 1 11 Marilyn Anderson . A. . 18644 1 12 Edward Schilling . E. . 18644 1 13 Daniel Ortiz-Barrientos . . . 18644 1 14 David Craik . J. . 18644 1 15 Joshua Mylne . S. . 18644 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18644 _Assembly.ID 1 _Assembly.Name 'PawS Derived Peptide 5 (PDP-5)' _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 5 (PDP-5)' 1 $PDP-5 A . yes native no no . . . 18644 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDP-5 _Entity.Sf_category entity _Entity.Sf_framecode PDP-5 _Entity.Entry_ID 18644 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDP-5 _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 GRYRRCIPGMFRAYCYMD _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2262.706 _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 JX262726 . Hsc_a_PawS1 . . . . . . . . . . . . . . 18644 1 2 no PDB 2LWT . "Nmr Solution Structure Of Paws Derived Peptide 5 (pdp-5)" . . . . . 100.00 18 100.00 100.00 4.27e-03 . . . . 18644 1 3 no GB AFQ93657 . "preproalbumin PawS1 [Heliopsis helianthoides var. scabra]" . . . . . 100.00 148 100.00 100.00 2.57e-04 . . . . 18644 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 . 18644 1 2 . ARG . 18644 1 3 . TYR . 18644 1 4 . ARG . 18644 1 5 . ARG . 18644 1 6 . CYS . 18644 1 7 . ILE . 18644 1 8 . PRO . 18644 1 9 . GLY . 18644 1 10 . MET . 18644 1 11 . PHE . 18644 1 12 . ARG . 18644 1 13 . ALA . 18644 1 14 . TYR . 18644 1 15 . CYS . 18644 1 16 . TYR . 18644 1 17 . MET . 18644 1 18 . ASP . 18644 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 18644 1 . ARG 2 2 18644 1 . TYR 3 3 18644 1 . ARG 4 4 18644 1 . ARG 5 5 18644 1 . CYS 6 6 18644 1 . ILE 7 7 18644 1 . PRO 8 8 18644 1 . GLY 9 9 18644 1 . MET 10 10 18644 1 . PHE 11 11 18644 1 . ARG 12 12 18644 1 . ALA 13 13 18644 1 . TYR 14 14 18644 1 . CYS 15 15 18644 1 . TYR 16 16 18644 1 . MET 17 17 18644 1 . ASP 18 18 18644 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 18644 _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-5 . 192637 organism . 'Heliopsis helianthoides var. scabra' Ox-eye . . Eukaryota Viridiplantae Heliopsis helianthoides scabra . . . . . . . . . . . . . . . Hsc_a_PawS1 . . . . 18644 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 18644 _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-5 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid phase peptide synthesis' . . 18644 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18644 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '20 mM Sodium phosphate/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 PDP-5 'natural abundance' . . 1 $PDP-5 . . 2 . . mg/mL . . . . 18644 1 2 'Sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18644 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18644 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18644 _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-5 'natural abundance' . . 1 $PDP-5 . . 2 . . mg/mL . . . . 18644 2 2 DMSO 'natural abundance' . . . . . . 10 . . % . . . . 18644 2 3 D2O 'natural abundance' . . . . . . 90 . . % . . . . 18644 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 18644 _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 18644 1 pH 6.1 . pH 18644 1 pressure 1 . atm 18644 1 temperature 298 . K 18644 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18644 _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' . . 18644 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18644 1 processing 18644 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18644 _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.' . . 18644 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18644 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18644 _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' . . 18644 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18644 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 18644 _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 18644 _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 18644 _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 . . . 18644 1 2 spectrometer_2 Bruker Avance . 500 . . . 18644 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 18644 _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 . . . . . . . . . . . . . . . . 18644 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18644 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18644 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18644 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18644 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18644 1 7 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18644 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 18644 _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 . . . . . . . . . 18644 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18644 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 18644 _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' . . . 18644 1 6 '2D 1H-13C HSQC' . . . 18644 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 4.001 0.000 . . . . . A 1 GLY HA2 . 18644 1 2 . 1 1 1 1 GLY HA3 H 1 3.513 0.000 . . . . . A 1 GLY HA3 . 18644 1 3 . 1 1 1 1 GLY H H 1 8.375 0.000 . . . . . A 1 GLY H1 . 18644 1 4 . 1 1 1 1 GLY CA C 13 46.450 0.000 . . . . . A 1 GLY CA . 18644 1 5 . 1 1 2 2 ARG H H 1 8.439 0.001 . . . . . A 2 ARG H . 18644 1 6 . 1 1 2 2 ARG HA H 1 4.080 0.000 . . . . . A 2 ARG HA . 18644 1 7 . 1 1 2 2 ARG HB2 H 1 1.522 0.000 . . . . . A 2 ARG HB2 . 18644 1 8 . 1 1 2 2 ARG HB3 H 1 1.340 0.000 . . . . . A 2 ARG HB3 . 18644 1 9 . 1 1 2 2 ARG HG2 H 1 1.309 0.000 . . . . . A 2 ARG HG2 . 18644 1 10 . 1 1 2 2 ARG HG3 H 1 1.169 0.000 . . . . . A 2 ARG HG3 . 18644 1 11 . 1 1 2 2 ARG HD2 H 1 2.938 0.000 . . . . . A 2 ARG QD . 18644 1 12 . 1 1 2 2 ARG HD3 H 1 2.938 0.000 . . . . . A 2 ARG HD3 . 18644 1 13 . 1 1 2 2 ARG HE H 1 6.969 0.000 . . . . . A 2 ARG HE . 18644 1 14 . 1 1 2 2 ARG CA C 13 55.903 0.000 . . . . . A 2 ARG CA . 18644 1 15 . 1 1 2 2 ARG CB C 13 30.356 0.000 . . . . . A 2 ARG CB . 18644 1 16 . 1 1 2 2 ARG CG C 13 26.581 0.000 . . . . . A 2 ARG CG . 18644 1 17 . 1 1 3 3 TYR H H 1 7.729 0.000 . . . . . A 3 TYR H . 18644 1 18 . 1 1 3 3 TYR HA H 1 4.560 0.000 . . . . . A 3 TYR HA . 18644 1 19 . 1 1 3 3 TYR HB2 H 1 2.893 0.000 . . . . . A 3 TYR HB2 . 18644 1 20 . 1 1 3 3 TYR HB3 H 1 2.791 0.000 . . . . . A 3 TYR HB3 . 18644 1 21 . 1 1 3 3 TYR HD1 H 1 7.060 0.000 . . . . . A 3 TYR HD1 . 18644 1 22 . 1 1 3 3 TYR HD2 H 1 7.060 0.000 . . . . . A 3 TYR HD2 . 18644 1 23 . 1 1 3 3 TYR HE1 H 1 6.715 0.000 . . . . . A 3 TYR HE1 . 18644 1 24 . 1 1 3 3 TYR HE2 H 1 6.715 0.000 . . . . . A 3 TYR HE2 . 18644 1 25 . 1 1 3 3 TYR CA C 13 56.937 0.000 . . . . . A 3 TYR CA . 18644 1 26 . 1 1 3 3 TYR CB C 13 39.850 0.000 . . . . . A 3 TYR CB . 18644 1 27 . 1 1 4 4 ARG H H 1 8.414 0.000 . . . . . A 4 ARG H . 18644 1 28 . 1 1 4 4 ARG HA H 1 4.522 0.000 . . . . . A 4 ARG HA . 18644 1 29 . 1 1 4 4 ARG HB2 H 1 1.645 0.000 . . . . . A 4 ARG HB2 . 18644 1 30 . 1 1 4 4 ARG HB3 H 1 1.454 0.000 . . . . . A 4 ARG HB3 . 18644 1 31 . 1 1 4 4 ARG HG2 H 1 1.257 0.000 . . . . . A 4 ARG QG . 18644 1 32 . 1 1 4 4 ARG HG3 H 1 1.257 0.000 . . . . . A 4 ARG HG3 . 18644 1 33 . 1 1 4 4 ARG HD2 H 1 2.955 0.000 . . . . . A 4 ARG QD . 18644 1 34 . 1 1 4 4 ARG HD3 H 1 2.955 0.000 . . . . . A 4 ARG HD3 . 18644 1 35 . 1 1 4 4 ARG HE H 1 7.051 0.000 . . . . . A 4 ARG HE . 18644 1 36 . 1 1 4 4 ARG CA C 13 55.663 0.000 . . . . . A 4 ARG CA . 18644 1 37 . 1 1 4 4 ARG CB C 13 31.104 0.000 . . . . . A 4 ARG CB . 18644 1 38 . 1 1 4 4 ARG CG C 13 27.641 0.000 . . . . . A 4 ARG CG . 18644 1 39 . 1 1 5 5 ARG H H 1 8.698 0.000 . . . . . A 5 ARG H . 18644 1 40 . 1 1 5 5 ARG HA H 1 4.353 0.000 . . . . . A 5 ARG HA . 18644 1 41 . 1 1 5 5 ARG HB2 H 1 1.352 0.000 . . . . . A 5 ARG HB2 . 18644 1 42 . 1 1 5 5 ARG HB3 H 1 1.164 0.000 . . . . . A 5 ARG HB3 . 18644 1 43 . 1 1 5 5 ARG HG2 H 1 1.436 0.000 . . . . . A 5 ARG HG2 . 18644 1 44 . 1 1 5 5 ARG HG3 H 1 1.350 0.000 . . . . . A 5 ARG HG3 . 18644 1 45 . 1 1 5 5 ARG HD2 H 1 3.069 0.000 . . . . . A 5 ARG HD2 . 18644 1 46 . 1 1 5 5 ARG HD3 H 1 3.001 0.000 . . . . . A 5 ARG HD3 . 18644 1 47 . 1 1 5 5 ARG HE H 1 7.633 0.000 . . . . . A 5 ARG HE . 18644 1 48 . 1 1 5 5 ARG CA C 13 54.612 0.000 . . . . . A 5 ARG CA . 18644 1 49 . 1 1 5 5 ARG CB C 13 31.884 0.000 . . . . . A 5 ARG CB . 18644 1 50 . 1 1 5 5 ARG CG C 13 27.142 0.000 . . . . . A 5 ARG CG . 18644 1 51 . 1 1 6 6 CYS H H 1 8.388 0.000 . . . . . A 6 CYS H . 18644 1 52 . 1 1 6 6 CYS HA H 1 5.598 0.000 . . . . . A 6 CYS HA . 18644 1 53 . 1 1 6 6 CYS HB2 H 1 2.763 0.000 . . . . . A 6 CYS HB2 . 18644 1 54 . 1 1 6 6 CYS HB3 H 1 2.635 0.000 . . . . . A 6 CYS HB3 . 18644 1 55 . 1 1 6 6 CYS CA C 13 54.999 0.000 . . . . . A 6 CYS CA . 18644 1 56 . 1 1 7 7 ILE H H 1 9.018 0.000 . . . . . A 7 ILE H . 18644 1 57 . 1 1 7 7 ILE HA H 1 4.606 0.000 . . . . . A 7 ILE HA . 18644 1 58 . 1 1 7 7 ILE HB H 1 2.029 0.000 . . . . . A 7 ILE HB . 18644 1 59 . 1 1 7 7 ILE HG12 H 1 1.597 0.000 . . . . . A 7 ILE HG12 . 18644 1 60 . 1 1 7 7 ILE HG13 H 1 1.361 0.000 . . . . . A 7 ILE HG13 . 18644 1 61 . 1 1 7 7 ILE HG21 H 1 0.991 0.000 . . . . . A 7 ILE HG21 . 18644 1 62 . 1 1 7 7 ILE HG22 H 1 0.991 0.000 . . . . . A 7 ILE HG22 . 18644 1 63 . 1 1 7 7 ILE HG23 H 1 0.991 0.000 . . . . . A 7 ILE HG23 . 18644 1 64 . 1 1 7 7 ILE HD11 H 1 0.913 0.000 . . . . . A 7 ILE HD11 . 18644 1 65 . 1 1 7 7 ILE HD12 H 1 0.913 0.000 . . . . . A 7 ILE HD12 . 18644 1 66 . 1 1 7 7 ILE HD13 H 1 0.913 0.000 . . . . . A 7 ILE HD13 . 18644 1 67 . 1 1 7 7 ILE CA C 13 58.210 0.000 . . . . . A 7 ILE CA . 18644 1 68 . 1 1 7 7 ILE CB C 13 39.448 0.000 . . . . . A 7 ILE CB . 18644 1 69 . 1 1 7 7 ILE CG1 C 13 26.706 0.000 . . . . . A 7 ILE CG1 . 18644 1 70 . 1 1 7 7 ILE CG2 C 13 17.284 0.000 . . . . . A 7 ILE CG2 . 18644 1 71 . 1 1 7 7 ILE CD1 C 13 12.857 0.000 . . . . . A 7 ILE CD1 . 18644 1 72 . 1 1 8 8 PRO HA H 1 4.331 0.000 . . . . . A 8 PRO HA . 18644 1 73 . 1 1 8 8 PRO HB2 H 1 2.226 0.000 . . . . . A 8 PRO HB2 . 18644 1 74 . 1 1 8 8 PRO HB3 H 1 1.833 0.000 . . . . . A 8 PRO HB3 . 18644 1 75 . 1 1 8 8 PRO HG2 H 1 2.024 0.000 . . . . . A 8 PRO HG2 . 18644 1 76 . 1 1 8 8 PRO HG3 H 1 1.891 0.000 . . . . . A 8 PRO HG3 . 18644 1 77 . 1 1 8 8 PRO HD2 H 1 3.827 0.000 . . . . . A 8 PRO HD2 . 18644 1 78 . 1 1 8 8 PRO HD3 H 1 3.671 0.000 . . . . . A 8 PRO HD3 . 18644 1 79 . 1 1 8 8 PRO CA C 13 63.543 0.000 . . . . . A 8 PRO CA . 18644 1 80 . 1 1 8 8 PRO CB C 13 32.165 0.000 . . . . . A 8 PRO CB . 18644 1 81 . 1 1 8 8 PRO CG C 13 27.423 0.000 . . . . . A 8 PRO CG . 18644 1 82 . 1 1 8 8 PRO CD C 13 51.005 0.000 . . . . . A 8 PRO CD . 18644 1 83 . 1 1 9 9 GLY H H 1 8.000 0.000 . . . . . A 9 GLY H . 18644 1 84 . 1 1 9 9 GLY HA2 H 1 4.126 0.000 . . . . . A 9 GLY HA2 . 18644 1 85 . 1 1 9 9 GLY HA3 H 1 3.923 0.000 . . . . . A 9 GLY HA3 . 18644 1 86 . 1 1 9 9 GLY CA C 13 44.422 0.000 . . . . . A 9 GLY CA . 18644 1 87 . 1 1 10 10 MET H H 1 8.239 0.000 . . . . . A 10 MET H . 18644 1 88 . 1 1 10 10 MET HA H 1 4.105 0.000 . . . . . A 10 MET HA . 18644 1 89 . 1 1 10 10 MET HB2 H 1 1.791 0.000 . . . . . A 10 MET HB2 . 18644 1 90 . 1 1 10 10 MET HB3 H 1 1.654 0.000 . . . . . A 10 MET HB3 . 18644 1 91 . 1 1 10 10 MET HG2 H 1 2.141 0.000 . . . . . A 10 MET HG2 . 18644 1 92 . 1 1 10 10 MET HG3 H 1 2.017 0.000 . . . . . A 10 MET HG3 . 18644 1 93 . 1 1 10 10 MET HE1 H 1 1.927 0.000 . . . . . A 10 MET HE1 . 18644 1 94 . 1 1 10 10 MET HE2 H 1 1.927 0.000 . . . . . A 10 MET HE2 . 18644 1 95 . 1 1 10 10 MET HE3 H 1 1.927 0.000 . . . . . A 10 MET HE3 . 18644 1 96 . 1 1 10 10 MET CA C 13 56.848 0.000 . . . . . A 10 MET CA . 18644 1 97 . 1 1 10 10 MET CB C 13 32.540 0.000 . . . . . A 10 MET CB . 18644 1 98 . 1 1 10 10 MET CG C 13 31.572 0.000 . . . . . A 10 MET CG . 18644 1 99 . 1 1 10 10 MET CE C 13 16.722 0.000 . . . . . A 10 MET CE . 18644 1 100 . 1 1 11 11 PHE H H 1 8.500 0.000 . . . . . A 11 PHE H . 18644 1 101 . 1 1 11 11 PHE HA H 1 4.574 0.000 . . . . . A 11 PHE HA . 18644 1 102 . 1 1 11 11 PHE HB2 H 1 3.179 0.000 . . . . . A 11 PHE HB2 . 18644 1 103 . 1 1 11 11 PHE HB3 H 1 2.924 0.000 . . . . . A 11 PHE HB3 . 18644 1 104 . 1 1 11 11 PHE HD1 H 1 7.182 0.000 . . . . . A 11 PHE HD1 . 18644 1 105 . 1 1 11 11 PHE HD2 H 1 7.182 0.000 . . . . . A 11 PHE HD2 . 18644 1 106 . 1 1 11 11 PHE HE1 H 1 7.269 0.000 . . . . . A 11 PHE HE1 . 18644 1 107 . 1 1 11 11 PHE HE2 H 1 7.269 0.000 . . . . . A 11 PHE HE2 . 18644 1 108 . 1 1 11 11 PHE HZ H 1 7.222 0.000 . . . . . A 11 PHE HZ . 18644 1 109 . 1 1 11 11 PHE CA C 13 58.122 0.000 . . . . . A 11 PHE CA . 18644 1 110 . 1 1 11 11 PHE CB C 13 39.555 0.000 . . . . . A 11 PHE CB . 18644 1 111 . 1 1 12 12 ARG H H 1 7.721 0.000 . . . . . A 12 ARG H . 18644 1 112 . 1 1 12 12 ARG HA H 1 4.349 0.000 . . . . . A 12 ARG HA . 18644 1 113 . 1 1 12 12 ARG HB2 H 1 1.904 0.000 . . . . . A 12 ARG HB2 . 18644 1 114 . 1 1 12 12 ARG HB3 H 1 1.693 0.000 . . . . . A 12 ARG HB3 . 18644 1 115 . 1 1 12 12 ARG HG2 H 1 1.477 0.000 . . . . . A 12 ARG HG2 . 18644 1 116 . 1 1 12 12 ARG HG3 H 1 1.370 0.000 . . . . . A 12 ARG HG3 . 18644 1 117 . 1 1 12 12 ARG HD2 H 1 3.077 0.000 . . . . . A 12 ARG QD . 18644 1 118 . 1 1 12 12 ARG HD3 H 1 3.077 0.000 . . . . . A 12 ARG HD3 . 18644 1 119 . 1 1 12 12 ARG HE H 1 7.079 0.000 . . . . . A 12 ARG HE . 18644 1 120 . 1 1 12 12 ARG CA C 13 55.153 0.000 . . . . . A 12 ARG CA . 18644 1 121 . 1 1 12 12 ARG CB C 13 31.385 0.000 . . . . . A 12 ARG CB . 18644 1 122 . 1 1 12 12 ARG CG C 13 26.019 0.000 . . . . . A 12 ARG CG . 18644 1 123 . 1 1 13 13 ALA H H 1 8.230 0.000 . . . . . A 13 ALA H . 18644 1 124 . 1 1 13 13 ALA HA H 1 4.385 0.000 . . . . . A 13 ALA HA . 18644 1 125 . 1 1 13 13 ALA HB1 H 1 1.214 0.000 . . . . . A 13 ALA HB1 . 18644 1 126 . 1 1 13 13 ALA HB2 H 1 1.214 0.000 . . . . . A 13 ALA HB2 . 18644 1 127 . 1 1 13 13 ALA HB3 H 1 1.214 0.000 . . . . . A 13 ALA HB3 . 18644 1 128 . 1 1 13 13 ALA CA C 13 52.345 0.000 . . . . . A 13 ALA CA . 18644 1 129 . 1 1 13 13 ALA CB C 13 19.530 0.000 . . . . . A 13 ALA CB . 18644 1 130 . 1 1 14 14 TYR H H 1 8.483 0.000 . . . . . A 14 TYR H . 18644 1 131 . 1 1 14 14 TYR HA H 1 4.738 0.000 . . . . . A 14 TYR HA . 18644 1 132 . 1 1 14 14 TYR HB2 H 1 2.876 0.000 . . . . . A 14 TYR QB . 18644 1 133 . 1 1 14 14 TYR HB3 H 1 2.876 0.000 . . . . . A 14 TYR HB3 . 18644 1 134 . 1 1 14 14 TYR HD1 H 1 7.004 0.000 . . . . . A 14 TYR HD1 . 18644 1 135 . 1 1 14 14 TYR HD2 H 1 7.004 0.000 . . . . . A 14 TYR HD2 . 18644 1 136 . 1 1 14 14 TYR HE1 H 1 6.611 0.000 . . . . . A 14 TYR HE1 . 18644 1 137 . 1 1 14 14 TYR HE2 H 1 6.611 0.000 . . . . . A 14 TYR HE2 . 18644 1 138 . 1 1 14 14 TYR CA C 13 57.025 0.000 . . . . . A 14 TYR CA . 18644 1 139 . 1 1 14 14 TYR CB C 13 39.871 0.000 . . . . . A 14 TYR CB . 18644 1 140 . 1 1 15 15 CYS H H 1 8.230 0.000 . . . . . A 15 CYS H . 18644 1 141 . 1 1 15 15 CYS HA H 1 5.359 0.000 . . . . . A 15 CYS HA . 18644 1 142 . 1 1 15 15 CYS HB2 H 1 2.864 0.000 . . . . . A 15 CYS HB2 . 18644 1 143 . 1 1 15 15 CYS HB3 H 1 2.473 0.000 . . . . . A 15 CYS HB3 . 18644 1 144 . 1 1 15 15 CYS CA C 13 54.922 0.000 . . . . . A 15 CYS CA . 18644 1 145 . 1 1 16 16 TYR H H 1 8.902 0.000 . . . . . A 16 TYR H . 18644 1 146 . 1 1 16 16 TYR HA H 1 4.638 0.000 . . . . . A 16 TYR HA . 18644 1 147 . 1 1 16 16 TYR HB2 H 1 2.853 0.000 . . . . . A 16 TYR HB2 . 18644 1 148 . 1 1 16 16 TYR HB3 H 1 2.776 0.000 . . . . . A 16 TYR HB3 . 18644 1 149 . 1 1 16 16 TYR HD1 H 1 6.715 0.000 . . . . . A 16 TYR HD1 . 18644 1 150 . 1 1 16 16 TYR HD2 H 1 6.715 0.000 . . . . . A 16 TYR HD2 . 18644 1 151 . 1 1 16 16 TYR HE1 H 1 6.566 0.000 . . . . . A 16 TYR HE1 . 18644 1 152 . 1 1 16 16 TYR HE2 H 1 6.566 0.000 . . . . . A 16 TYR HE2 . 18644 1 153 . 1 1 16 16 TYR CA C 13 55.796 0.000 . . . . . A 16 TYR CA . 18644 1 154 . 1 1 16 16 TYR CB C 13 39.930 0.000 . . . . . A 16 TYR CB . 18644 1 155 . 1 1 17 17 MET H H 1 8.443 0.000 . . . . . A 17 MET H . 18644 1 156 . 1 1 17 17 MET HA H 1 4.745 0.000 . . . . . A 17 MET HA . 18644 1 157 . 1 1 17 17 MET HB2 H 1 1.918 0.000 . . . . . A 17 MET QB . 18644 1 158 . 1 1 17 17 MET HB3 H 1 1.918 0.000 . . . . . A 17 MET HB3 . 18644 1 159 . 1 1 17 17 MET HG2 H 1 2.509 0.000 . . . . . A 17 MET HG2 . 18644 1 160 . 1 1 17 17 MET HG3 H 1 2.355 0.000 . . . . . A 17 MET HG3 . 18644 1 161 . 1 1 17 17 MET HE1 H 1 1.776 0.000 . . . . . A 17 MET HE1 . 18644 1 162 . 1 1 17 17 MET HE2 H 1 1.776 0.000 . . . . . A 17 MET HE2 . 18644 1 163 . 1 1 17 17 MET HE3 H 1 1.776 0.000 . . . . . A 17 MET HE3 . 18644 1 164 . 1 1 17 17 MET CA C 13 53.382 0.000 . . . . . A 17 MET CA . 18644 1 165 . 1 1 17 17 MET CB C 13 30.824 0.000 . . . . . A 17 MET CB . 18644 1 166 . 1 1 17 17 MET CG C 13 31.354 0.000 . . . . . A 17 MET CG . 18644 1 167 . 1 1 17 17 MET CE C 13 15.256 0.000 . . . . . A 17 MET CE . 18644 1 168 . 1 1 18 18 ASP H H 1 8.828 0.000 . . . . . A 18 ASP H . 18644 1 169 . 1 1 18 18 ASP HA H 1 4.764 0.000 . . . . . A 18 ASP HA . 18644 1 170 . 1 1 18 18 ASP HB2 H 1 2.901 0.000 . . . . . A 18 ASP HB2 . 18644 1 171 . 1 1 18 18 ASP HB3 H 1 2.380 0.000 . . . . . A 18 ASP HB3 . 18644 1 172 . 1 1 18 18 ASP CA C 13 51.839 0.000 . . . . . A 18 ASP CA . 18644 1 173 . 1 1 18 18 ASP CB C 13 39.682 0.000 . . . . . A 18 ASP CB . 18644 1 stop_ save_