data_15115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15115 _Entry.Title ; Solution structure of antimicrobial peptide Arenicin-2 in water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-29 _Entry.Accession_date 2007-01-29 _Entry.Last_release_date 2007-10-17 _Entry.Original_release_date 2007-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Kirill Nadezhdin . D. . 15115 2 Zakhar Shenkarev . O. . 15115 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 . 'not applicable' 'not applicable' . 15115 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antimicrobial . 15115 beta-sheet . 15115 peptide . 15115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 140 15115 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 . . 2007-10-17 2007-01-29 original author . 15115 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JNI 'BMRB Entry Tracking System' 15115 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15115 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17585874 _Citation.Full_citation . _Citation.Title 'Recombinant expression, synthesis, purification, and solution structure of arenicin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 360 _Citation.Journal_issue 1 _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 156 _Citation.Page_last 162 _Citation.Year 2007 _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 Tatiana Ovchinnikovaa . V. . 15115 1 2 Zakhar Shenkareva . O. . 15115 1 3 Kirill Nadezhdina . D. . 15115 1 4 Sergey Balandina . V. . 15115 1 5 Maxim Zhmaka . N. . 15115 1 6 Irina Kudelinaa . A. . 15115 1 7 Ekaterina Finkinaa . I. . 15115 1 8 Vladimir Kokryakovb . N. . 15115 1 9 Alexander Arseniev . S. . 15115 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antimicrobial 15115 1 beta-sheet 15115 1 peptide 15115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15115 _Assembly.ID 1 _Assembly.Name arenicin-2 _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 arenicin-2 1 $antimicrobial_peptide A . yes native no no . . . 15115 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 15115 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID antimicrobial 15115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_antimicrobial_peptide _Entity.Sf_category entity _Entity.Sf_framecode antimicrobial_peptide _Entity.Entry_ID 15115 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name antimicrobial_peptide _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 ; RWCVYAYVRIRGVLVRYRRC W ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'SS-bond Cys3-Cys20' _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2780.392 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 17430 . Arenicin-2 . . . . . 100.00 21 100.00 100.00 8.69e-04 . . . . 15115 1 2 no PDB 2JNI . "Spatial Structure Of Antimicrobial Peptide Arenicin-2 In Aqueous Solution" . . . . . 100.00 21 100.00 100.00 8.69e-04 . . . . 15115 1 3 no PDB 2L8X . "Spatial Structure Of Antimicrobial Peptide Arenicin-2 Dimer In Dpc Micelles" . . . . . 100.00 21 100.00 100.00 8.69e-04 . . . . 15115 1 4 no GB AAV65143 . "preproarenicin-2 [Arenicola marina]" . . . . . 100.00 202 100.00 100.00 7.84e-05 . . . . 15115 1 5 no SP Q5SC59 . "RecName: Full=Arenicin-2; Flags: Precursor [Arenicola marina]" . . . . . 100.00 202 100.00 100.00 7.84e-05 . . . . 15115 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antimicrobial 15115 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 . ARG . 15115 1 2 . TRP . 15115 1 3 . CYS . 15115 1 4 . VAL . 15115 1 5 . TYR . 15115 1 6 . ALA . 15115 1 7 . TYR . 15115 1 8 . VAL . 15115 1 9 . ARG . 15115 1 10 . ILE . 15115 1 11 . ARG . 15115 1 12 . GLY . 15115 1 13 . VAL . 15115 1 14 . LEU . 15115 1 15 . VAL . 15115 1 16 . ARG . 15115 1 17 . TYR . 15115 1 18 . ARG . 15115 1 19 . ARG . 15115 1 20 . CYS . 15115 1 21 . TRP . 15115 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 . ARG 1 1 15115 1 . TRP 2 2 15115 1 . CYS 3 3 15115 1 . VAL 4 4 15115 1 . TYR 5 5 15115 1 . ALA 6 6 15115 1 . TYR 7 7 15115 1 . VAL 8 8 15115 1 . ARG 9 9 15115 1 . ILE 10 10 15115 1 . ARG 11 11 15115 1 . GLY 12 12 15115 1 . VAL 13 13 15115 1 . LEU 14 14 15115 1 . VAL 15 15 15115 1 . ARG 16 16 15115 1 . TYR 17 17 15115 1 . ARG 18 18 15115 1 . ARG 19 19 15115 1 . CYS 20 20 15115 1 . TRP 21 21 15115 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 15115 _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 $antimicrobial_peptide . 6344 organism . 'Arenicola marina' lugworm . . Eukaryota Metazoa Arenicola marina . . . . . . . . . . . . . . . . . . . . . 15115 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 15115 _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 $antimicrobial_peptide . 'recombinant technology' 'Escherichia coli' . . . . . 'BL-21 (DE3)' . . . . . . . . . . . . . . . pET . . . . . . 15115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15115 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 arenicin-2 'natural abundance' . . 1 $antimicrobial_peptide . . 0.6 . . mM . . . . 15115 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 15115 _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 15115 1 pH 3.3 . pH 15115 1 pressure 1 . atm 15115 1 temperature 288 . K 15115 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15115 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15115 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15115 1 'peak picking' 15115 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15115 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15115 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15115 2 'data analysis' 15115 2 processing 15115 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15115 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15115 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15115 3 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15115 _Software.ID 4 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15115 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15115 4 'data analysis' 15115 4 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 15115 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15115 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15115 _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 DRX . 500 . . . 15115 1 2 spectrometer_2 Varian Unity . 600 . . . 15115 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 15115 _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 . . . . . . . . . . . . . . . . . . . . . 15115 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15115 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15115 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 15115 _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 water protons . . . . ppm 4.9 internal direct 1.0 . . . . . . . . . 15115 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 15115 _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' . . . 15115 1 2 '2D DQF-COSY' . . . 15115 1 3 '2D 1H-1H NOESY' . . . 15115 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 ARG HA H 1 4.183 0.004 . . . . . . 1 ARG HA . 15115 1 2 . 1 1 1 1 ARG HB2 H 1 1.546 0.004 . . . . . . 1 ARG HB2 . 15115 1 3 . 1 1 1 1 ARG HG2 H 1 1.768 0.004 . . . . . . 1 ARG HG2 . 15115 1 4 . 1 1 1 1 ARG HD2 H 1 3.074 0.005 . . . . . . 1 ARG HD2 . 15115 1 5 . 1 1 1 1 ARG HE H 1 7.173 0.004 . . . . . . 1 ARG HE . 15115 1 6 . 1 1 2 2 TRP H H 1 8.877 0.003 . . . . . . 2 TRP H . 15115 1 7 . 1 1 2 2 TRP HA H 1 4.747 0.005 . . . . . . 2 TRP HA . 15115 1 8 . 1 1 2 2 TRP HB2 H 1 2.729 0.000 . . . . . . 2 TRP HB2 . 15115 1 9 . 1 1 2 2 TRP HB3 H 1 2.502 0.005 . . . . . . 2 TRP HB3 . 15115 1 10 . 1 1 2 2 TRP HD1 H 1 6.885 0.003 . . . . . . 2 TRP HD1 . 15115 1 11 . 1 1 2 2 TRP HE1 H 1 10.015 0.004 . . . . . . 2 TRP HE1 . 15115 1 12 . 1 1 2 2 TRP HE3 H 1 7.525 0.002 . . . . . . 2 TRP HE3 . 15115 1 13 . 1 1 2 2 TRP HZ2 H 1 7.384 0.004 . . . . . . 2 TRP HZ2 . 15115 1 14 . 1 1 2 2 TRP HZ3 H 1 7.116 0.002 . . . . . . 2 TRP HZ3 . 15115 1 15 . 1 1 2 2 TRP HH2 H 1 7.145 0.004 . . . . . . 2 TRP HH2 . 15115 1 16 . 1 1 3 3 CYS H H 1 7.992 0.000 . . . . . . 3 CYS H . 15115 1 17 . 1 1 3 3 CYS HA H 1 5.571 0.002 . . . . . . 3 CYS HA . 15115 1 18 . 1 1 3 3 CYS HB2 H 1 2.725 0.000 . . . . . . 3 CYS HB2 . 15115 1 19 . 1 1 3 3 CYS HB3 H 1 2.351 0.001 . . . . . . 3 CYS HB3 . 15115 1 20 . 1 1 4 4 VAL H H 1 9.000 0.004 . . . . . . 4 VAL H . 15115 1 21 . 1 1 4 4 VAL HA H 1 4.423 0.004 . . . . . . 4 VAL HA . 15115 1 22 . 1 1 4 4 VAL HB H 1 2.248 0.003 . . . . . . 4 VAL HB . 15115 1 23 . 1 1 4 4 VAL HG21 H 1 0.994 0.006 . . . . . . 4 VAL HG2 . 15115 1 24 . 1 1 4 4 VAL HG22 H 1 0.994 0.006 . . . . . . 4 VAL HG2 . 15115 1 25 . 1 1 4 4 VAL HG23 H 1 0.994 0.006 . . . . . . 4 VAL HG2 . 15115 1 26 . 1 1 5 5 TYR H H 1 8.501 0.005 . . . . . . 5 TYR H . 15115 1 27 . 1 1 5 5 TYR HA H 1 5.103 0.002 . . . . . . 5 TYR HA . 15115 1 28 . 1 1 5 5 TYR HB2 H 1 2.741 0.005 . . . . . . 5 TYR HB2 . 15115 1 29 . 1 1 5 5 TYR HB3 H 1 2.508 0.004 . . . . . . 5 TYR HB3 . 15115 1 30 . 1 1 5 5 TYR HD1 H 1 6.931 0.002 . . . . . . 5 TYR HD1 . 15115 1 31 . 1 1 5 5 TYR HE1 H 1 6.734 0.015 . . . . . . 5 TYR HE1 . 15115 1 32 . 1 1 6 6 ALA H H 1 8.851 0.005 . . . . . . 6 ALA H . 15115 1 33 . 1 1 6 6 ALA HA H 1 4.542 0.004 . . . . . . 6 ALA HA . 15115 1 34 . 1 1 6 6 ALA HB1 H 1 1.089 0.004 . . . . . . 6 ALA HB . 15115 1 35 . 1 1 6 6 ALA HB2 H 1 1.089 0.004 . . . . . . 6 ALA HB . 15115 1 36 . 1 1 6 6 ALA HB3 H 1 1.089 0.004 . . . . . . 6 ALA HB . 15115 1 37 . 1 1 7 7 TYR H H 1 8.550 0.004 . . . . . . 7 TYR H . 15115 1 38 . 1 1 7 7 TYR HA H 1 5.648 0.004 . . . . . . 7 TYR HA . 15115 1 39 . 1 1 7 7 TYR HB2 H 1 2.774 0.007 . . . . . . 7 TYR HB2 . 15115 1 40 . 1 1 7 7 TYR HD1 H 1 6.966 0.001 . . . . . . 7 TYR HD1 . 15115 1 41 . 1 1 7 7 TYR HE1 H 1 6.777 0.002 . . . . . . 7 TYR HE1 . 15115 1 42 . 1 1 8 8 VAL H H 1 9.307 0.004 . . . . . . 8 VAL H . 15115 1 43 . 1 1 8 8 VAL HA H 1 4.581 0.001 . . . . . . 8 VAL HA . 15115 1 44 . 1 1 8 8 VAL HB H 1 2.077 0.002 . . . . . . 8 VAL HB . 15115 1 45 . 1 1 8 8 VAL HG11 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 46 . 1 1 8 8 VAL HG12 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 47 . 1 1 8 8 VAL HG13 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 48 . 1 1 8 8 VAL HG21 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 49 . 1 1 8 8 VAL HG22 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 50 . 1 1 8 8 VAL HG23 H 1 0.874 0.000 . . . . . . 8 VAL QQG . 15115 1 51 . 1 1 9 9 ARG H H 1 8.712 0.002 . . . . . . 9 ARG H . 15115 1 52 . 1 1 9 9 ARG HA H 1 5.014 0.005 . . . . . . 9 ARG HA . 15115 1 53 . 1 1 9 9 ARG HB2 H 1 1.657 0.004 . . . . . . 9 ARG HB2 . 15115 1 54 . 1 1 9 9 ARG HG2 H 1 1.324 0.004 . . . . . . 9 ARG HG2 . 15115 1 55 . 1 1 9 9 ARG HD2 H 1 3.066 0.000 . . . . . . 9 ARG HD2 . 15115 1 56 . 1 1 9 9 ARG HE H 1 7.398 0.004 . . . . . . 9 ARG HE . 15115 1 57 . 1 1 10 10 ILE H H 1 9.156 0.002 . . . . . . 10 ILE H . 15115 1 58 . 1 1 10 10 ILE HA H 1 4.283 0.004 . . . . . . 10 ILE HA . 15115 1 59 . 1 1 10 10 ILE HB H 1 1.778 0.002 . . . . . . 10 ILE HB . 15115 1 60 . 1 1 10 10 ILE HG13 H 1 1.038 0.000 . . . . . . 10 ILE HG13 . 15115 1 61 . 1 1 10 10 ILE HG21 H 1 0.894 0.002 . . . . . . 10 ILE QG2 . 15115 1 62 . 1 1 10 10 ILE HG22 H 1 0.894 0.002 . . . . . . 10 ILE QG2 . 15115 1 63 . 1 1 10 10 ILE HG23 H 1 0.894 0.002 . . . . . . 10 ILE QG2 . 15115 1 64 . 1 1 10 10 ILE HD11 H 1 0.799 0.002 . . . . . . 10 ILE HD1 . 15115 1 65 . 1 1 10 10 ILE HD12 H 1 0.799 0.002 . . . . . . 10 ILE HD1 . 15115 1 66 . 1 1 10 10 ILE HD13 H 1 0.799 0.002 . . . . . . 10 ILE HD1 . 15115 1 67 . 1 1 11 11 ARG H H 1 9.660 0.002 . . . . . . 11 ARG H . 15115 1 68 . 1 1 11 11 ARG HA H 1 3.872 0.004 . . . . . . 11 ARG HA . 15115 1 69 . 1 1 11 11 ARG HB2 H 1 1.889 0.006 . . . . . . 11 ARG HB2 . 15115 1 70 . 1 1 11 11 ARG HB3 H 1 2.048 0.002 . . . . . . 11 ARG HB3 . 15115 1 71 . 1 1 11 11 ARG HG2 H 1 1.664 0.003 . . . . . . 11 ARG HG2 . 15115 1 72 . 1 1 11 11 ARG HD2 H 1 3.242 0.004 . . . . . . 11 ARG HD2 . 15115 1 73 . 1 1 11 11 ARG HE H 1 7.302 0.001 . . . . . . 11 ARG HE . 15115 1 74 . 1 1 12 12 GLY H H 1 8.574 0.004 . . . . . . 12 GLY H . 15115 1 75 . 1 1 12 12 GLY HA2 H 1 4.252 0.003 . . . . . . 12 GLY HA1 . 15115 1 76 . 1 1 12 12 GLY HA3 H 1 3.549 0.004 . . . . . . 12 GLY HA2 . 15115 1 77 . 1 1 13 13 VAL H H 1 7.850 0.003 . . . . . . 13 VAL H . 15115 1 78 . 1 1 13 13 VAL HA H 1 4.257 0.001 . . . . . . 13 VAL HA . 15115 1 79 . 1 1 13 13 VAL HB H 1 2.097 0.003 . . . . . . 13 VAL HB . 15115 1 80 . 1 1 13 13 VAL HG11 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 81 . 1 1 13 13 VAL HG12 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 82 . 1 1 13 13 VAL HG13 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 83 . 1 1 13 13 VAL HG21 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 84 . 1 1 13 13 VAL HG22 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 85 . 1 1 13 13 VAL HG23 H 1 0.943 0.007 . . . . . . 13 VAL QQG . 15115 1 86 . 1 1 14 14 LEU H H 1 8.721 0.004 . . . . . . 14 LEU H . 15115 1 87 . 1 1 14 14 LEU HA H 1 4.566 0.002 . . . . . . 14 LEU HA . 15115 1 88 . 1 1 14 14 LEU HB2 H 1 1.529 0.004 . . . . . . 14 LEU HB2 . 15115 1 89 . 1 1 14 14 LEU HG H 1 1.536 0.004 . . . . . . 14 LEU HG . 15115 1 90 . 1 1 14 14 LEU HD11 H 1 0.776 0.004 . . . . . . 14 LEU HD1 . 15115 1 91 . 1 1 14 14 LEU HD12 H 1 0.776 0.004 . . . . . . 14 LEU HD1 . 15115 1 92 . 1 1 14 14 LEU HD13 H 1 0.776 0.004 . . . . . . 14 LEU HD1 . 15115 1 93 . 1 1 15 15 VAL H H 1 9.502 0.002 . . . . . . 15 VAL H . 15115 1 94 . 1 1 15 15 VAL HA H 1 4.307 0.003 . . . . . . 15 VAL HA . 15115 1 95 . 1 1 15 15 VAL HB H 1 2.130 0.002 . . . . . . 15 VAL HB . 15115 1 96 . 1 1 15 15 VAL HG21 H 1 0.902 0.002 . . . . . . 15 VAL HG2 . 15115 1 97 . 1 1 15 15 VAL HG22 H 1 0.902 0.002 . . . . . . 15 VAL HG2 . 15115 1 98 . 1 1 15 15 VAL HG23 H 1 0.902 0.002 . . . . . . 15 VAL HG2 . 15115 1 99 . 1 1 16 16 ARG H H 1 8.572 0.002 . . . . . . 16 ARG H . 15115 1 100 . 1 1 16 16 ARG HA H 1 4.639 0.000 . . . . . . 16 ARG HA . 15115 1 101 . 1 1 16 16 ARG HB2 H 1 1.208 0.003 . . . . . . 16 ARG HB2 . 15115 1 102 . 1 1 16 16 ARG HB3 H 1 0.908 0.004 . . . . . . 16 ARG HB3 . 15115 1 103 . 1 1 16 16 ARG HG2 H 1 1.473 0.005 . . . . . . 16 ARG HG2 . 15115 1 104 . 1 1 16 16 ARG HG3 H 1 1.695 0.004 . . . . . . 16 ARG HG3 . 15115 1 105 . 1 1 16 16 ARG HD2 H 1 2.527 0.002 . . . . . . 16 ARG HD2 . 15115 1 106 . 1 1 16 16 ARG HD3 H 1 2.825 0.004 . . . . . . 16 ARG HD3 . 15115 1 107 . 1 1 16 16 ARG HE H 1 6.727 0.004 . . . . . . 16 ARG HE . 15115 1 108 . 1 1 17 17 TYR H H 1 9.323 0.005 . . . . . . 17 TYR H . 15115 1 109 . 1 1 17 17 TYR HA H 1 4.930 0.008 . . . . . . 17 TYR HA . 15115 1 110 . 1 1 17 17 TYR HB2 H 1 2.925 0.007 . . . . . . 17 TYR HB2 . 15115 1 111 . 1 1 17 17 TYR HD1 H 1 6.971 0.003 . . . . . . 17 TYR HD1 . 15115 1 112 . 1 1 17 17 TYR HE1 H 1 6.584 0.004 . . . . . . 17 TYR HE1 . 15115 1 113 . 1 1 18 18 ARG H H 1 8.675 0.002 . . . . . . 18 ARG H . 15115 1 114 . 1 1 18 18 ARG HA H 1 4.513 0.001 . . . . . . 18 ARG HA . 15115 1 115 . 1 1 18 18 ARG HB2 H 1 1.210 0.002 . . . . . . 18 ARG HB2 . 15115 1 116 . 1 1 18 18 ARG HB3 H 1 1.677 0.005 . . . . . . 18 ARG HB3 . 15115 1 117 . 1 1 18 18 ARG HG2 H 1 1.418 0.004 . . . . . . 18 ARG HG2 . 15115 1 118 . 1 1 18 18 ARG HG3 H 1 0.915 0.004 . . . . . . 18 ARG HG3 . 15115 1 119 . 1 1 18 18 ARG HD2 H 1 2.893 0.002 . . . . . . 18 ARG HD2 . 15115 1 120 . 1 1 18 18 ARG HE H 1 6.927 0.003 . . . . . . 18 ARG HE . 15115 1 121 . 1 1 19 19 ARG H H 1 8.847 0.003 . . . . . . 19 ARG H . 15115 1 122 . 1 1 19 19 ARG HA H 1 4.553 0.006 . . . . . . 19 ARG HA . 15115 1 123 . 1 1 19 19 ARG HB2 H 1 1.487 0.005 . . . . . . 19 ARG HB2 . 15115 1 124 . 1 1 19 19 ARG HB3 H 1 1.332 0.004 . . . . . . 19 ARG HB3 . 15115 1 125 . 1 1 19 19 ARG HG2 H 1 1.673 0.009 . . . . . . 19 ARG HG2 . 15115 1 126 . 1 1 19 19 ARG HE H 1 6.966 0.002 . . . . . . 19 ARG HE . 15115 1 127 . 1 1 20 20 CYS H H 1 8.538 0.007 . . . . . . 20 CYS H . 15115 1 128 . 1 1 20 20 CYS HA H 1 5.785 0.005 . . . . . . 20 CYS HA . 15115 1 129 . 1 1 20 20 CYS HB2 H 1 2.912 0.004 . . . . . . 20 CYS HB2 . 15115 1 130 . 1 1 20 20 CYS HB3 H 1 2.761 0.005 . . . . . . 20 CYS HB3 . 15115 1 131 . 1 1 21 21 TRP H H 1 9.083 0.002 . . . . . . 21 TRP H . 15115 1 132 . 1 1 21 21 TRP HA H 1 4.568 0.000 . . . . . . 21 TRP HA . 15115 1 133 . 1 1 21 21 TRP HB2 H 1 3.321 0.005 . . . . . . 21 TRP HB2 . 15115 1 134 . 1 1 21 21 TRP HB3 H 1 3.091 0.005 . . . . . . 21 TRP HB3 . 15115 1 135 . 1 1 21 21 TRP HD1 H 1 7.164 0.004 . . . . . . 21 TRP HD1 . 15115 1 136 . 1 1 21 21 TRP HE1 H 1 9.903 0.004 . . . . . . 21 TRP HE1 . 15115 1 137 . 1 1 21 21 TRP HE3 H 1 7.313 0.005 . . . . . . 21 TRP HE3 . 15115 1 138 . 1 1 21 21 TRP HZ2 H 1 7.286 0.005 . . . . . . 21 TRP HZ2 . 15115 1 139 . 1 1 21 21 TRP HZ3 H 1 6.926 0.004 . . . . . . 21 TRP HZ3 . 15115 1 140 . 1 1 21 21 TRP HH2 H 1 7.087 0.004 . . . . . . 21 TRP HH2 . 15115 1 stop_ save_