data_16239 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16239 _Entry.Title ; Plantaricin J in DPC-micelles ; _Entry.Version_type new _Entry.Submission_date 2009-04-03 _Entry.Accession_date 2009-04-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.0.9.13 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'PlnJ peptide of the two-peptide bacteriocin plantaricin JK' _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 Per Rogne . . . 16239 2 Christofer Haugen . . . 16239 3 'Per Eugen' Kristiansen . . . 16239 4 Jon Nissen-Meyer . . . 16239 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' . 16239 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Anti-microbial . 16239 Bacteriocin . 16239 Peptide . 16239 Two-peptide . 16239 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16239 coupling_constants 1 16239 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 180 16239 '13C chemical shifts' 80 16239 '15N chemical shifts' 24 16239 'coupling constants' 18 16239 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 2009-08-10 2009-04-03 update BMRB 'completed entry citation' 16239 1 2009-06-25 2009-04-03 original author 'original release' 16239 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16148 'Plantaricin K in DPC-micelles' 16239 BMRB 16149 'Plantaricin K in TFE' 16239 BMRB 16241 'Plantaricin J in TFE' 16239 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16239 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19538999 _Citation.Full_citation . _Citation.Title 'Three-dimensional structure of the two-peptide bacteriocin plantaricin JK' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 9 _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 1613 _Citation.Page_last 1621 _Citation.Year 2009 _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 Per Rogne . . . 16239 1 2 Christofer Haugen . . . 16239 1 3 Gunnar Fimland . . . 16239 1 4 Jon Nissen-Meyer . . . 16239 1 5 'Per Eugen' Kristiansen . . . 16239 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Plantaricin JK' 16239 1 Bacteriocins 16239 1 'Anti-microbial peptides' 16239 1 'Peptide structure' 16239 1 'Lactic acid bacteria' 16239 1 NMR-spectroscopy 16239 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16239 _Assembly.ID 1 _Assembly.Name PROTEIN _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 entity 1 $PlnJ A . yes native no no . . . 16239 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PlnJ _Entity.Sf_category entity _Entity.Sf_framecode PlnJ _Entity.Entry_ID 16239 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PlnJ _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 ; GAWKNFWSSLRKGFYDGEAG RAIRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 16239 1 2 . ALA . 16239 1 3 . TRP . 16239 1 4 . LYS . 16239 1 5 . ASN . 16239 1 6 . PHE . 16239 1 7 . TRP . 16239 1 8 . SER . 16239 1 9 . SER . 16239 1 10 . LEU . 16239 1 11 . ARG . 16239 1 12 . LYS . 16239 1 13 . GLY . 16239 1 14 . PHE . 16239 1 15 . TYR . 16239 1 16 . ASP . 16239 1 17 . GLY . 16239 1 18 . GLU . 16239 1 19 . ALA . 16239 1 20 . GLY . 16239 1 21 . ARG . 16239 1 22 . ALA . 16239 1 23 . ILE . 16239 1 24 . ARG . 16239 1 25 . ARG . 16239 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 16239 1 . ALA 2 2 16239 1 . TRP 3 3 16239 1 . LYS 4 4 16239 1 . ASN 5 5 16239 1 . PHE 6 6 16239 1 . TRP 7 7 16239 1 . SER 8 8 16239 1 . SER 9 9 16239 1 . LEU 10 10 16239 1 . ARG 11 11 16239 1 . LYS 12 12 16239 1 . GLY 13 13 16239 1 . PHE 14 14 16239 1 . TYR 15 15 16239 1 . ASP 16 16 16239 1 . GLY 17 17 16239 1 . GLU 18 18 16239 1 . ALA 19 19 16239 1 . GLY 20 20 16239 1 . ARG 21 21 16239 1 . ALA 22 22 16239 1 . ILE 23 23 16239 1 . ARG 24 24 16239 1 . ARG 25 25 16239 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 16239 _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 $PlnJ . 1590 organism . 'Lactobacillus plantarum' 'Lactobacillus plantarum' . . Bacteria . Lactobacillus plantarum C11 . . . . . . . . . . . . . . . plnJ . . . . 16239 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 16239 _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 $PlnJ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 'RIL (DE3) pLysS' . . . . . . . . . . . . . . pGEV2-PlnJ . . . 'PGEV2 plasmide with PlnJ-gene inserted' . . 16239 1 2 1 $PlnJ . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16239 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16239 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-Labeled PlnJ' _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 PlnJ '[U-95% 15N]' . . 1 $PlnJ . . 0.6 . . mM . . . . 16239 1 2 DPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 16239 1 3 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 16239 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 16239 1 5 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 16239 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16239 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16239 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled PlnJ in DPC-micelles' _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 PlnJ 'natural abundance' . . 1 $PlnJ . . 1 . . mM . . . . 16239 2 2 DPC '[U-99% 2H]' . . . . . . 170 . . mM . . . . 16239 2 3 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 16239 2 4 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 16239 2 5 D2O [U-2H] . . . . . . 10 . . % . . . . 16239 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16239 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 16239 _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 temperature 297 . K 16239 1 pH 2.5 . pH 16239 1 pressure 1 . atm 16239 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16239 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16239 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16239 1 processing 16239 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16239 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16239 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16239 2 'peak picking' 16239 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16239 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16239 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16239 3 stop_ save_ save_ACME _Software.Sf_category software _Software.Sf_framecode ACME _Software.Entry_ID 16239 _Software.ID 4 _Software.Name ACME _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 16239 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16239 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16239 _Software.ID 5 _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' . . 16239 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16239 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16239 _Software.ID 6 _Software.Name Molmol _Software.Version 2k2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16239 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16239 6 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 16239 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Biomolecular NMR Bruker Avance II Universtity of Oslo' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 16239 _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 'Biomolecular NMR Bruker Avance II Universtity of Oslo' . . 16239 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 16239 _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.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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 2 '2D 1H-13C HSQC' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 3 '2D 1H-1H COSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 4 '2D DQF-COSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 5 '2D 1H-1H TOCSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 6 '2D 1H-1H NOESY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 7 '3D 1H-15N NOESY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 8 '3D 1H-15N TOCSY' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 9 '3D HNHA' no . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 10 '2D 1H-15N HSQC' no . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 11 '2D 1H-13C HSQC' no . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 12 '2D 1H-1H COSY' no . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 13 '2D DQF-COSY' no . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 14 '2D 1H-1H TOCSY' no . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 1 15 '2D 1H-1H NOESY' no . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . 16239 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 16239 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16239 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.251449530 . . . . . . . . . 16239 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.101329118 . . . . . . . . . 16239 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 16239 _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-15N HSQC' . . . 16239 1 5 '2D 1H-1H TOCSY' . . . 16239 1 6 '2D 1H-1H NOESY' . . . 16239 1 7 '3D 1H-15N NOESY' . . . 16239 1 8 '3D 1H-15N TOCSY' . . . 16239 1 10 '2D 1H-15N HSQC' . . . 16239 1 11 '2D 1H-13C HSQC' . . . 16239 1 12 '2D 1H-1H COSY' . . . 16239 1 14 '2D 1H-1H TOCSY' . . . 16239 1 15 '2D 1H-1H NOESY' . . . 16239 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_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 3.883 0.02 . 2 . . . 1 GLY QA . 16239 1 2 . 1 1 1 1 GLY HA3 H 1 3.883 0.02 . 2 . . . 1 GLY QA . 16239 1 3 . 1 1 1 1 GLY CA C 13 43.503 0.2 . 1 . . . 1 GLY CA . 16239 1 4 . 1 1 2 2 ALA H H 1 8.989 0.02 . 1 . . . 2 ALA H . 16239 1 5 . 1 1 2 2 ALA HA H 1 4.281 0.02 . 1 . . . 2 ALA HA . 16239 1 6 . 1 1 2 2 ALA HB1 H 1 1.407 0.02 . 2 . . . 2 ALA QB . 16239 1 7 . 1 1 2 2 ALA HB2 H 1 1.407 0.02 . 2 . . . 2 ALA QB . 16239 1 8 . 1 1 2 2 ALA HB3 H 1 1.407 0.02 . 2 . . . 2 ALA QB . 16239 1 9 . 1 1 2 2 ALA CA C 13 52.821 0.2 . 1 . . . 2 ALA CA . 16239 1 10 . 1 1 2 2 ALA CB C 13 19.251 0.2 . 1 . . . 2 ALA CB . 16239 1 11 . 1 1 2 2 ALA N N 15 124.571 0.2 . 1 . . . 2 ALA N . 16239 1 12 . 1 1 3 3 TRP H H 1 8.728 0.02 . 1 . . . 3 TRP H . 16239 1 13 . 1 1 3 3 TRP HA H 1 4.564 0.02 . 1 . . . 3 TRP HA . 16239 1 14 . 1 1 3 3 TRP HB2 H 1 3.382 0.02 . 2 . . . 3 TRP QB . 16239 1 15 . 1 1 3 3 TRP HB3 H 1 3.382 0.02 . 2 . . . 3 TRP QB . 16239 1 16 . 1 1 3 3 TRP HD1 H 1 7.331 0.02 . 1 . . . 3 TRP HD1 . 16239 1 17 . 1 1 3 3 TRP HE1 H 1 10.615 0.02 . 1 . . . 3 TRP HE1 . 16239 1 18 . 1 1 3 3 TRP HE3 H 1 7.469 0.02 . 1 . . . 3 TRP HE3 . 16239 1 19 . 1 1 3 3 TRP HH2 H 1 7.004 0.02 . 1 . . . 3 TRP HH2 . 16239 1 20 . 1 1 3 3 TRP HZ2 H 1 7.356 0.02 . 1 . . . 3 TRP HZ2 . 16239 1 21 . 1 1 3 3 TRP HZ3 H 1 6.801 0.02 . 1 . . . 3 TRP HZ3 . 16239 1 22 . 1 1 3 3 TRP CB C 13 28.826 0.2 . 1 . . . 3 TRP CB . 16239 1 23 . 1 1 3 3 TRP CD1 C 13 127.357 0.2 . 1 . . . 3 TRP CD1 . 16239 1 24 . 1 1 3 3 TRP CE2 C 13 139.189 0.2 . 1 . . . 3 TRP CE2 . 16239 1 25 . 1 1 3 3 TRP CE3 C 13 120.473 0.2 . 1 . . . 3 TRP CE3 . 16239 1 26 . 1 1 3 3 TRP CH2 C 13 123.656 0.2 . 1 . . . 3 TRP CH2 . 16239 1 27 . 1 1 3 3 TRP CZ2 C 13 114.736 0.2 . 1 . . . 3 TRP CZ2 . 16239 1 28 . 1 1 3 3 TRP CZ3 C 13 121.239 0.2 . 1 . . . 3 TRP CZ3 . 16239 1 29 . 1 1 3 3 TRP N N 15 119.557 0.2 . 1 . . . 3 TRP N . 16239 1 30 . 1 1 4 4 LYS H H 1 8.281 0.02 . 1 . . . 4 LYS H . 16239 1 31 . 1 1 4 4 LYS HA H 1 4.286 0.02 . 1 . . . 4 LYS HA . 16239 1 32 . 1 1 4 4 LYS HB2 H 1 1.917 0.02 . 2 . . . 4 LYS QB . 16239 1 33 . 1 1 4 4 LYS HB3 H 1 1.917 0.02 . 2 . . . 4 LYS QB . 16239 1 34 . 1 1 4 4 LYS HD2 H 1 1.76 0.02 . 2 . . . 4 LYS QD . 16239 1 35 . 1 1 4 4 LYS HD3 H 1 1.76 0.02 . 2 . . . 4 LYS QD . 16239 1 36 . 1 1 4 4 LYS HE2 H 1 3.017 0.02 . 2 . . . 4 LYS QE . 16239 1 37 . 1 1 4 4 LYS HE3 H 1 3.017 0.02 . 2 . . . 4 LYS QE . 16239 1 38 . 1 1 4 4 LYS HG2 H 1 1.443 0.02 . 1 . . . 4 LYS HG2 . 16239 1 39 . 1 1 4 4 LYS HG3 H 1 1.539 0.02 . 1 . . . 4 LYS HG3 . 16239 1 40 . 1 1 4 4 LYS HZ1 H 1 7.659 0.02 . 2 . . . 4 LYS QZ . 16239 1 41 . 1 1 4 4 LYS HZ2 H 1 7.659 0.02 . 2 . . . 4 LYS QZ . 16239 1 42 . 1 1 4 4 LYS HZ3 H 1 7.659 0.02 . 2 . . . 4 LYS QZ . 16239 1 43 . 1 1 4 4 LYS CB C 13 32.295 0.2 . 1 . . . 4 LYS CB . 16239 1 44 . 1 1 4 4 LYS CD C 13 29.36 0.2 . 1 . . . 4 LYS CD . 16239 1 45 . 1 1 4 4 LYS CG C 13 25.179 0.2 . 1 . . . 4 LYS CG . 16239 1 46 . 1 1 4 4 LYS N N 15 122.295 0.2 . 1 . . . 4 LYS N . 16239 1 47 . 1 1 5 5 ASN H H 1 8.283 0.02 . 1 . . . 5 ASN H . 16239 1 48 . 1 1 5 5 ASN HA H 1 4.279 0.02 . 1 . . . 5 ASN HA . 16239 1 49 . 1 1 5 5 ASN HB2 H 1 2.901 0.02 . 2 . . . 5 ASN QB . 16239 1 50 . 1 1 5 5 ASN HB3 H 1 2.901 0.02 . 2 . . . 5 ASN QB . 16239 1 51 . 1 1 5 5 ASN HD21 H 1 7.798 0.02 . 1 . . . 5 ASN HD21 . 16239 1 52 . 1 1 5 5 ASN HD22 H 1 6.932 0.02 . 1 . . . 5 ASN HD22 . 16239 1 53 . 1 1 5 5 ASN CB C 13 37.837 0.2 . 1 . . . 5 ASN CB . 16239 1 54 . 1 1 5 5 ASN N N 15 117.82 0.2 . 1 . . . 5 ASN N . 16239 1 55 . 1 1 5 5 ASN ND2 N 15 112.571 0.2 . 1 . . . 5 ASN ND2 . 16239 1 56 . 1 1 6 6 PHE H H 1 8.286 0.02 . 1 . . . 6 PHE H . 16239 1 57 . 1 1 6 6 PHE HA H 1 4.291 0.02 . 1 . . . 6 PHE HA . 16239 1 58 . 1 1 6 6 PHE HB2 H 1 3.159 0.02 . 1 . . . 6 PHE HB2 . 16239 1 59 . 1 1 6 6 PHE HB3 H 1 3.232 0.02 . 1 . . . 6 PHE HB3 . 16239 1 60 . 1 1 6 6 PHE HD1 H 1 6.897 0.02 . 3 . . . 6 PHE QD . 16239 1 61 . 1 1 6 6 PHE HD2 H 1 6.897 0.02 . 3 . . . 6 PHE QD . 16239 1 62 . 1 1 6 6 PHE HE1 H 1 6.937 0.02 . 3 . . . 6 PHE QE . 16239 1 63 . 1 1 6 6 PHE HE2 H 1 6.937 0.02 . 3 . . . 6 PHE QE . 16239 1 64 . 1 1 6 6 PHE HZ H 1 6.998 0.02 . 1 . . . 6 PHE HZ . 16239 1 65 . 1 1 6 6 PHE CB C 13 39.221 0.2 . 1 . . . 6 PHE CB . 16239 1 66 . 1 1 6 6 PHE CD1 C 13 131.717 0.2 . 1 . . . 6 PHE CD1 . 16239 1 67 . 1 1 6 6 PHE CE1 C 13 130.816 0.2 . 1 . . . 6 PHE CE1 . 16239 1 68 . 1 1 6 6 PHE CG C 13 138.253 0.2 . 1 . . . 6 PHE CG . 16239 1 69 . 1 1 6 6 PHE CZ C 13 129.148 0.2 . 1 . . . 6 PHE CZ . 16239 1 70 . 1 1 7 7 TRP H H 1 8.297 0.02 . 1 . . . 7 TRP H . 16239 1 71 . 1 1 7 7 TRP HA H 1 4.102 0.02 . 1 . . . 7 TRP HA . 16239 1 72 . 1 1 7 7 TRP HB2 H 1 3.204 0.02 . 1 . . . 7 TRP HB2 . 16239 1 73 . 1 1 7 7 TRP HB3 H 1 3.346 0.02 . 1 . . . 7 TRP HB3 . 16239 1 74 . 1 1 7 7 TRP HD1 H 1 7.11 0.02 . 1 . . . 7 TRP HD1 . 16239 1 75 . 1 1 7 7 TRP HE1 H 1 9.878 0.02 . 1 . . . 7 TRP HE1 . 16239 1 76 . 1 1 7 7 TRP HE3 H 1 7.449 0.02 . 1 . . . 7 TRP HE3 . 16239 1 77 . 1 1 7 7 TRP HH2 H 1 7.005 0.02 . 1 . . . 7 TRP HH2 . 16239 1 78 . 1 1 7 7 TRP HZ2 H 1 7.364 0.02 . 1 . . . 7 TRP HZ2 . 16239 1 79 . 1 1 7 7 TRP HZ3 H 1 6.898 0.02 . 1 . . . 7 TRP HZ3 . 16239 1 80 . 1 1 7 7 TRP CB C 13 29.767 0.2 . 1 . . . 7 TRP CB . 16239 1 81 . 1 1 7 7 TRP CD1 C 13 127.772 0.2 . 1 . . . 7 TRP CD1 . 16239 1 82 . 1 1 7 7 TRP CE3 C 13 121.016 0.2 . 1 . . . 7 TRP CE3 . 16239 1 83 . 1 1 7 7 TRP CH2 C 13 123.653 0.2 . 1 . . . 7 TRP CH2 . 16239 1 84 . 1 1 7 7 TRP CZ2 C 13 114.365 0.2 . 1 . . . 7 TRP CZ2 . 16239 1 85 . 1 1 7 7 TRP CZ3 C 13 121.1 0.2 . 1 . . . 7 TRP CZ3 . 16239 1 86 . 1 1 7 7 TRP N N 15 119.79 0.2 . 1 . . . 7 TRP N . 16239 1 87 . 1 1 8 8 SER H H 1 8.301 0.02 . 1 . . . 8 SER H . 16239 1 88 . 1 1 8 8 SER HA H 1 4.292 0.02 . 1 . . . 8 SER HA . 16239 1 89 . 1 1 8 8 SER HB2 H 1 3.97 0.02 . 1 . . . 8 SER HB2 . 16239 1 90 . 1 1 8 8 SER HB3 H 1 4.026 0.02 . 1 . . . 8 SER HB3 . 16239 1 91 . 1 1 8 8 SER CA C 13 61.099 0.2 . 1 . . . 8 SER CA . 16239 1 92 . 1 1 8 8 SER CB C 13 62.792 0.2 . 1 . . . 8 SER CB . 16239 1 93 . 1 1 8 8 SER N N 15 112.802 0.2 . 1 . . . 8 SER N . 16239 1 94 . 1 1 9 9 SER H H 1 7.86 0.02 . 1 . . . 9 SER H . 16239 1 95 . 1 1 9 9 SER HA H 1 4.17 0.02 . 1 . . . 9 SER HA . 16239 1 96 . 1 1 9 9 SER HB2 H 1 3.767 0.02 . 1 . . . 9 SER HB2 . 16239 1 97 . 1 1 9 9 SER HB3 H 1 3.964 0.02 . 1 . . . 9 SER HB3 . 16239 1 98 . 1 1 9 9 SER CA C 13 62.101 0.2 . 1 . . . 9 SER CA . 16239 1 99 . 1 1 9 9 SER CB C 13 62.878 0.2 . 1 . . . 9 SER CB . 16239 1 100 . 1 1 9 9 SER N N 15 117.763 0.2 . 1 . . . 9 SER N . 16239 1 101 . 1 1 10 10 LEU H H 1 7.955 0.02 . 1 . . . 10 LEU H . 16239 1 102 . 1 1 10 10 LEU HA H 1 3.883 0.02 . 1 . . . 10 LEU HA . 16239 1 103 . 1 1 10 10 LEU HB2 H 1 1.404 0.02 . 2 . . . 10 LEU QB . 16239 1 104 . 1 1 10 10 LEU HB3 H 1 1.404 0.02 . 2 . . . 10 LEU QB . 16239 1 105 . 1 1 10 10 LEU HD11 H 1 0.696 0.02 . 2 . . . 10 LEU QD1 . 16239 1 106 . 1 1 10 10 LEU HD12 H 1 0.696 0.02 . 2 . . . 10 LEU QD1 . 16239 1 107 . 1 1 10 10 LEU HD13 H 1 0.696 0.02 . 2 . . . 10 LEU QD1 . 16239 1 108 . 1 1 10 10 LEU HD21 H 1 0.716 0.02 . 2 . . . 10 LEU QD2 . 16239 1 109 . 1 1 10 10 LEU HD22 H 1 0.716 0.02 . 2 . . . 10 LEU QD2 . 16239 1 110 . 1 1 10 10 LEU HD23 H 1 0.716 0.02 . 2 . . . 10 LEU QD2 . 16239 1 111 . 1 1 10 10 LEU HG H 1 1.414 0.02 . 1 . . . 10 LEU HG . 16239 1 112 . 1 1 10 10 LEU CA C 13 57.879 0.2 . 1 . . . 10 LEU CA . 16239 1 113 . 1 1 10 10 LEU CB C 13 41.678 0.2 . 1 . . . 10 LEU CB . 16239 1 114 . 1 1 10 10 LEU CD1 C 13 25.06 0.2 . 1 . . . 10 LEU CD1 . 16239 1 115 . 1 1 10 10 LEU CD2 C 13 24.5 0.2 . 1 . . . 10 LEU CD2 . 16239 1 116 . 1 1 10 10 LEU CG C 13 26.747 0.2 . 1 . . . 10 LEU CG . 16239 1 117 . 1 1 10 10 LEU N N 15 123.815 0.2 . 1 . . . 10 LEU N . 16239 1 118 . 1 1 11 11 ARG H H 1 8.002 0.02 . 1 . . . 11 ARG H . 16239 1 119 . 1 1 11 11 ARG HA H 1 3.703 0.02 . 1 . . . 11 ARG HA . 16239 1 120 . 1 1 11 11 ARG HB2 H 1 1.671 0.02 . 2 . . . 11 ARG QB . 16239 1 121 . 1 1 11 11 ARG HB3 H 1 1.671 0.02 . 2 . . . 11 ARG QB . 16239 1 122 . 1 1 11 11 ARG HD2 H 1 3.065 0.02 . 2 . . . 11 ARG QD . 16239 1 123 . 1 1 11 11 ARG HD3 H 1 3.065 0.02 . 2 . . . 11 ARG QD . 16239 1 124 . 1 1 11 11 ARG HE H 1 7.455 0.02 . 1 . . . 11 ARG HE . 16239 1 125 . 1 1 11 11 ARG HG2 H 1 1.437 0.02 . 2 . . . 11 ARG QG . 16239 1 126 . 1 1 11 11 ARG HG3 H 1 1.437 0.02 . 2 . . . 11 ARG QG . 16239 1 127 . 1 1 11 11 ARG CA C 13 59.438 0.2 . 1 . . . 11 ARG CA . 16239 1 128 . 1 1 11 11 ARG CB C 13 30.468 0.2 . 1 . . . 11 ARG CB . 16239 1 129 . 1 1 11 11 ARG CD C 13 43.483 0.2 . 1 . . . 11 ARG CD . 16239 1 130 . 1 1 11 11 ARG CG C 13 27.592 0.2 . 1 . . . 11 ARG CG . 16239 1 131 . 1 1 11 11 ARG N N 15 117.843 0.2 . 1 . . . 11 ARG N . 16239 1 132 . 1 1 12 12 LYS H H 1 7.721 0.02 . 1 . . . 12 LYS H . 16239 1 133 . 1 1 12 12 LYS HA H 1 4.083 0.02 . 1 . . . 12 LYS HA . 16239 1 134 . 1 1 12 12 LYS HB2 H 1 1.843 0.02 . 2 . . . 12 LYS QB . 16239 1 135 . 1 1 12 12 LYS HB3 H 1 1.843 0.02 . 2 . . . 12 LYS QB . 16239 1 136 . 1 1 12 12 LYS HD2 H 1 1.666 0.02 . 2 . . . 12 LYS QD . 16239 1 137 . 1 1 12 12 LYS HD3 H 1 1.666 0.02 . 2 . . . 12 LYS QD . 16239 1 138 . 1 1 12 12 LYS HE2 H 1 2.94 0.02 . 2 . . . 12 LYS QE . 16239 1 139 . 1 1 12 12 LYS HE3 H 1 2.94 0.02 . 2 . . . 12 LYS QE . 16239 1 140 . 1 1 12 12 LYS HG2 H 1 1.425 0.02 . 1 . . . 12 LYS HG2 . 16239 1 141 . 1 1 12 12 LYS HG3 H 1 1.531 0.02 . 1 . . . 12 LYS HG3 . 16239 1 142 . 1 1 12 12 LYS HZ1 H 1 7.502 0.02 . 2 . . . 12 LYS QZ . 16239 1 143 . 1 1 12 12 LYS HZ2 H 1 7.502 0.02 . 2 . . . 12 LYS QZ . 16239 1 144 . 1 1 12 12 LYS HZ3 H 1 7.502 0.02 . 2 . . . 12 LYS QZ . 16239 1 145 . 1 1 12 12 LYS CA C 13 58.953 0.2 . 1 . . . 12 LYS CA . 16239 1 146 . 1 1 12 12 LYS CB C 13 32.476 0.2 . 1 . . . 12 LYS CB . 16239 1 147 . 1 1 12 12 LYS CD C 13 29.324 0.2 . 1 . . . 12 LYS CD . 16239 1 148 . 1 1 12 12 LYS CG C 13 25.159 0.2 . 1 . . . 12 LYS CG . 16239 1 149 . 1 1 12 12 LYS N N 15 117.972 0.2 . 1 . . . 12 LYS N . 16239 1 150 . 1 1 13 13 GLY H H 1 8.124 0.02 . 1 . . . 13 GLY H . 16239 1 151 . 1 1 13 13 GLY HA2 H 1 3.639 0.02 . 2 . . . 13 GLY QA . 16239 1 152 . 1 1 13 13 GLY HA3 H 1 3.639 0.02 . 2 . . . 13 GLY QA . 16239 1 153 . 1 1 13 13 GLY CA C 13 46.415 0.2 . 1 . . . 13 GLY CA . 16239 1 154 . 1 1 13 13 GLY N N 15 106.124 0.2 . 1 . . . 13 GLY N . 16239 1 155 . 1 1 14 14 PHE H H 1 8.162 0.02 . 1 . . . 14 PHE H . 16239 1 156 . 1 1 14 14 PHE HA H 1 4.263 0.02 . 1 . . . 14 PHE HA . 16239 1 157 . 1 1 14 14 PHE HB2 H 1 3.007 0.02 . 1 . . . 14 PHE HB2 . 16239 1 158 . 1 1 14 14 PHE HB3 H 1 2.96 0.02 . 1 . . . 14 PHE HB3 . 16239 1 159 . 1 1 14 14 PHE HD1 H 1 6.824 0.02 . 3 . . . 14 PHE QD . 16239 1 160 . 1 1 14 14 PHE HD2 H 1 6.824 0.02 . 3 . . . 14 PHE QD . 16239 1 161 . 1 1 14 14 PHE HE1 H 1 7.107 0.02 . 3 . . . 14 PHE QE . 16239 1 162 . 1 1 14 14 PHE HE2 H 1 7.107 0.02 . 3 . . . 14 PHE QE . 16239 1 163 . 1 1 14 14 PHE HZ H 1 7.116 0.02 . 1 . . . 14 PHE HZ . 16239 1 164 . 1 1 14 14 PHE CA C 13 60.406 0.2 . 1 . . . 14 PHE CA . 16239 1 165 . 1 1 14 14 PHE CB C 13 39.421 0.2 . 1 . . . 14 PHE CB . 16239 1 166 . 1 1 14 14 PHE CD1 C 13 131.594 0.2 . 1 . . . 14 PHE CD1 . 16239 1 167 . 1 1 14 14 PHE CE1 C 13 130.963 0.2 . 1 . . . 14 PHE CE1 . 16239 1 168 . 1 1 14 14 PHE CZ C 13 129.374 0.2 . 1 . . . 14 PHE CZ . 16239 1 169 . 1 1 14 14 PHE N N 15 120.405 0.2 . 1 . . . 14 PHE N . 16239 1 170 . 1 1 15 15 TYR H H 1 8.064 0.02 . 1 . . . 15 TYR H . 16239 1 171 . 1 1 15 15 TYR HA H 1 4.257 0.02 . 1 . . . 15 TYR HA . 16239 1 172 . 1 1 15 15 TYR HB2 H 1 3.145 0.02 . 1 . . . 15 TYR HB2 . 16239 1 173 . 1 1 15 15 TYR HB3 H 1 2.949 0.02 . 1 . . . 15 TYR HB3 . 16239 1 174 . 1 1 15 15 TYR HD1 H 1 7.169 0.02 . 3 . . . 15 TYR QD . 16239 1 175 . 1 1 15 15 TYR HD2 H 1 7.169 0.02 . 3 . . . 15 TYR QD . 16239 1 176 . 1 1 15 15 TYR HE1 H 1 6.854 0.02 . 3 . . . 15 TYR QE . 16239 1 177 . 1 1 15 15 TYR HE2 H 1 6.854 0.02 . 3 . . . 15 TYR QE . 16239 1 178 . 1 1 15 15 TYR CB C 13 38.11 0.2 . 1 . . . 15 TYR CB . 16239 1 179 . 1 1 15 15 TYR CD1 C 13 132.932 0.2 . 1 . . . 15 TYR CD1 . 16239 1 180 . 1 1 15 15 TYR CE1 C 13 118.211 0.2 . 1 . . . 15 TYR CE1 . 16239 1 181 . 1 1 15 15 TYR CG C 13 130.862 0.2 . 1 . . . 15 TYR CG . 16239 1 182 . 1 1 15 15 TYR CZ C 13 158.356 0.2 . 1 . . . 15 TYR CZ . 16239 1 183 . 1 1 15 15 TYR N N 15 117.269 0.2 . 1 . . . 15 TYR N . 16239 1 184 . 1 1 16 16 ASP H H 1 8.308 0.02 . 1 . . . 16 ASP H . 16239 1 185 . 1 1 16 16 ASP HA H 1 4.622 0.02 . 1 . . . 16 ASP HA . 16239 1 186 . 1 1 16 16 ASP HB2 H 1 2.928 0.02 . 1 . . . 16 ASP HB2 . 16239 1 187 . 1 1 16 16 ASP HB3 H 1 3.049 0.02 . 1 . . . 16 ASP HB3 . 16239 1 188 . 1 1 16 16 ASP CB C 13 42.115 0.2 . 1 . . . 16 ASP CB . 16239 1 189 . 1 1 16 16 ASP N N 15 119.842 0.2 . 1 . . . 16 ASP N . 16239 1 190 . 1 1 17 17 GLY H H 1 7.907 0.02 . 1 . . . 17 GLY H . 16239 1 191 . 1 1 17 17 GLY HA2 H 1 3.96 0.02 . 2 . . . 17 GLY QA . 16239 1 192 . 1 1 17 17 GLY HA3 H 1 3.96 0.02 . 2 . . . 17 GLY QA . 16239 1 193 . 1 1 17 17 GLY CA C 13 46.04 0.2 . 1 . . . 17 GLY CA . 16239 1 194 . 1 1 17 17 GLY N N 15 107.867 0.2 . 1 . . . 17 GLY N . 16239 1 195 . 1 1 18 18 GLU H H 1 8.221 0.02 . 1 . . . 18 GLU H . 16239 1 196 . 1 1 18 18 GLU HA H 1 4.096 0.02 . 1 . . . 18 GLU HA . 16239 1 197 . 1 1 18 18 GLU HB2 H 1 2.014 0.02 . 2 . . . 18 GLU QB . 16239 1 198 . 1 1 18 18 GLU HB3 H 1 2.014 0.02 . 2 . . . 18 GLU QB . 16239 1 199 . 1 1 18 18 GLU HG2 H 1 2.351 0.02 . 2 . . . 18 GLU QG . 16239 1 200 . 1 1 18 18 GLU HG3 H 1 2.351 0.02 . 2 . . . 18 GLU QG . 16239 1 201 . 1 1 18 18 GLU CA C 13 57.759 0.2 . 1 . . . 18 GLU CA . 16239 1 202 . 1 1 18 18 GLU CB C 13 28.496 0.2 . 1 . . . 18 GLU CB . 16239 1 203 . 1 1 18 18 GLU CG C 13 32.921 0.2 . 1 . . . 18 GLU CG . 16239 1 204 . 1 1 18 18 GLU N N 15 119.944 0.2 . 1 . . . 18 GLU N . 16239 1 205 . 1 1 19 19 ALA H H 1 8.23 0.02 . 1 . . . 19 ALA H . 16239 1 206 . 1 1 19 19 ALA HA H 1 4.063 0.02 . 1 . . . 19 ALA HA . 16239 1 207 . 1 1 19 19 ALA HB1 H 1 1.319 0.02 . 2 . . . 19 ALA QB . 16239 1 208 . 1 1 19 19 ALA HB2 H 1 1.319 0.02 . 2 . . . 19 ALA QB . 16239 1 209 . 1 1 19 19 ALA HB3 H 1 1.319 0.02 . 2 . . . 19 ALA QB . 16239 1 210 . 1 1 19 19 ALA CA C 13 54.338 0.2 . 1 . . . 19 ALA CA . 16239 1 211 . 1 1 19 19 ALA CB C 13 18.409 0.2 . 1 . . . 19 ALA CB . 16239 1 212 . 1 1 19 19 ALA N N 15 121.362 0.2 . 1 . . . 19 ALA N . 16239 1 213 . 1 1 20 20 GLY H H 1 8.124 0.02 . 1 . . . 20 GLY H . 16239 1 214 . 1 1 20 20 GLY HA2 H 1 3.77 0.02 . 1 . . . 20 GLY HA2 . 16239 1 215 . 1 1 20 20 GLY HA3 H 1 3.886 0.02 . 1 . . . 20 GLY HA3 . 16239 1 216 . 1 1 20 20 GLY CA C 13 46.232 0.2 . 1 . . . 20 GLY CA . 16239 1 217 . 1 1 20 20 GLY N N 15 104.759 0.2 . 1 . . . 20 GLY N . 16239 1 218 . 1 1 21 21 ARG H H 1 7.716 0.02 . 1 . . . 21 ARG H . 16239 1 219 . 1 1 21 21 ARG HA H 1 4.175 0.02 . 1 . . . 21 ARG HA . 16239 1 220 . 1 1 21 21 ARG HB2 H 1 1.835 0.02 . 2 . . . 21 ARG QB . 16239 1 221 . 1 1 21 21 ARG HB3 H 1 1.835 0.02 . 2 . . . 21 ARG QB . 16239 1 222 . 1 1 21 21 ARG HD2 H 1 3.161 0.02 . 2 . . . 21 ARG QD . 16239 1 223 . 1 1 21 21 ARG HD3 H 1 3.161 0.02 . 2 . . . 21 ARG QD . 16239 1 224 . 1 1 21 21 ARG HE H 1 7.323 0.02 . 1 . . . 21 ARG HE . 16239 1 225 . 1 1 21 21 ARG HG2 H 1 1.6 0.02 . 1 . . . 21 ARG HG2 . 16239 1 226 . 1 1 21 21 ARG HG3 H 1 1.695 0.02 . 1 . . . 21 ARG HG3 . 16239 1 227 . 1 1 21 21 ARG CA C 13 57.374 0.2 . 1 . . . 21 ARG CA . 16239 1 228 . 1 1 21 21 ARG CB C 13 30.682 0.2 . 1 . . . 21 ARG CB . 16239 1 229 . 1 1 21 21 ARG CD C 13 43.518 0.2 . 1 . . . 21 ARG CD . 16239 1 230 . 1 1 21 21 ARG CG C 13 27.377 0.2 . 1 . . . 21 ARG CG . 16239 1 231 . 1 1 21 21 ARG N N 15 119.056 0.2 . 1 . . . 21 ARG N . 16239 1 232 . 1 1 22 22 ALA H H 1 7.987 0.02 . 1 . . . 22 ALA H . 16239 1 233 . 1 1 22 22 ALA HA H 1 4.22 0.02 . 1 . . . 22 ALA HA . 16239 1 234 . 1 1 22 22 ALA HB1 H 1 1.407 0.02 . 2 . . . 22 ALA QB . 16239 1 235 . 1 1 22 22 ALA HB2 H 1 1.407 0.02 . 2 . . . 22 ALA QB . 16239 1 236 . 1 1 22 22 ALA HB3 H 1 1.407 0.02 . 2 . . . 22 ALA QB . 16239 1 237 . 1 1 22 22 ALA CA C 13 53.388 0.2 . 1 . . . 22 ALA CA . 16239 1 238 . 1 1 22 22 ALA CB C 13 19.076 0.2 . 1 . . . 22 ALA CB . 16239 1 239 . 1 1 22 22 ALA N N 15 121.794 0.2 . 1 . . . 22 ALA N . 16239 1 240 . 1 1 23 23 ILE H H 1 7.655 0.02 . 1 . . . 23 ILE H . 16239 1 241 . 1 1 23 23 ILE HA H 1 4.105 0.02 . 1 . . . 23 ILE HA . 16239 1 242 . 1 1 23 23 ILE HB H 1 1.925 0.02 . 1 . . . 23 ILE HB . 16239 1 243 . 1 1 23 23 ILE HD11 H 1 0.856 0.02 . 2 . . . 23 ILE QD1 . 16239 1 244 . 1 1 23 23 ILE HD12 H 1 0.856 0.02 . 2 . . . 23 ILE QD1 . 16239 1 245 . 1 1 23 23 ILE HD13 H 1 0.856 0.02 . 2 . . . 23 ILE QD1 . 16239 1 246 . 1 1 23 23 ILE HG12 H 1 1.248 0.02 . 1 . . . 23 ILE HG12 . 16239 1 247 . 1 1 23 23 ILE HG13 H 1 1.542 0.02 . 1 . . . 23 ILE HG13 . 16239 1 248 . 1 1 23 23 ILE HG21 H 1 0.908 0.02 . 2 . . . 23 ILE QG2 . 16239 1 249 . 1 1 23 23 ILE HG22 H 1 0.908 0.02 . 2 . . . 23 ILE QG2 . 16239 1 250 . 1 1 23 23 ILE HG23 H 1 0.908 0.02 . 2 . . . 23 ILE QG2 . 16239 1 251 . 1 1 23 23 ILE CA C 13 61.413 0.2 . 1 . . . 23 ILE CA . 16239 1 252 . 1 1 23 23 ILE CB C 13 38.576 0.2 . 1 . . . 23 ILE CB . 16239 1 253 . 1 1 23 23 ILE CD1 C 13 13.458 0.2 . 1 . . . 23 ILE CD1 . 16239 1 254 . 1 1 23 23 ILE CG1 C 13 27.497 0.2 . 1 . . . 23 ILE CG1 . 16239 1 255 . 1 1 23 23 ILE CG2 C 13 17.834 0.2 . 1 . . . 23 ILE CG2 . 16239 1 256 . 1 1 23 23 ILE N N 15 115.088 0.2 . 1 . . . 23 ILE N . 16239 1 257 . 1 1 24 24 ARG H H 1 7.829 0.02 . 1 . . . 24 ARG H . 16239 1 258 . 1 1 24 24 ARG HA H 1 4.344 0.02 . 1 . . . 24 ARG HA . 16239 1 259 . 1 1 24 24 ARG HB2 H 1 1.774 0.02 . 1 . . . 24 ARG HB2 . 16239 1 260 . 1 1 24 24 ARG HB3 H 1 1.884 0.02 . 1 . . . 24 ARG HB3 . 16239 1 261 . 1 1 24 24 ARG HD2 H 1 3.171 0.02 . 2 . . . 24 ARG QD . 16239 1 262 . 1 1 24 24 ARG HD3 H 1 3.171 0.02 . 2 . . . 24 ARG QD . 16239 1 263 . 1 1 24 24 ARG HE H 1 7.329 0.02 . 1 . . . 24 ARG HE . 16239 1 264 . 1 1 24 24 ARG HG2 H 1 1.663 0.02 . 1 . . . 24 ARG HG2 . 16239 1 265 . 1 1 24 24 ARG HG3 H 1 1.602 0.02 . 1 . . . 24 ARG HG3 . 16239 1 266 . 1 1 24 24 ARG CA C 13 55.897 0.2 . 1 . . . 24 ARG CA . 16239 1 267 . 1 1 24 24 ARG CB C 13 30.663 0.2 . 1 . . . 24 ARG CB . 16239 1 268 . 1 1 24 24 ARG CD C 13 43.467 0.2 . 1 . . . 24 ARG CD . 16239 1 269 . 1 1 24 24 ARG CG C 13 27.274 0.2 . 1 . . . 24 ARG CG . 16239 1 270 . 1 1 24 24 ARG N N 15 121.629 0.2 . 1 . . . 24 ARG N . 16239 1 271 . 1 1 25 25 ARG H H 1 8.142 0.02 . 1 . . . 25 ARG H . 16239 1 272 . 1 1 25 25 ARG HA H 1 4.276 0.02 . 1 . . . 25 ARG HA . 16239 1 273 . 1 1 25 25 ARG HB2 H 1 1.796 0.02 . 1 . . . 25 ARG HB2 . 16239 1 274 . 1 1 25 25 ARG HB3 H 1 1.912 0.02 . 1 . . . 25 ARG HB3 . 16239 1 275 . 1 1 25 25 ARG HD2 H 1 3.186 0.02 . 2 . . . 25 ARG QD . 16239 1 276 . 1 1 25 25 ARG HD3 H 1 3.186 0.02 . 2 . . . 25 ARG QD . 16239 1 277 . 1 1 25 25 ARG HE H 1 7.427 0.02 . 1 . . . 25 ARG HE . 16239 1 278 . 1 1 25 25 ARG HG2 H 1 1.663 0.02 . 2 . . . 25 ARG QG . 16239 1 279 . 1 1 25 25 ARG HG3 H 1 1.663 0.02 . 2 . . . 25 ARG QG . 16239 1 280 . 1 1 25 25 ARG CA C 13 55.519 0.2 . 1 . . . 25 ARG CA . 16239 1 281 . 1 1 25 25 ARG CB C 13 30.672 0.2 . 1 . . . 25 ARG CB . 16239 1 282 . 1 1 25 25 ARG CD C 13 43.45 0.2 . 1 . . . 25 ARG CD . 16239 1 283 . 1 1 25 25 ARG CG C 13 27.317 0.2 . 1 . . . 25 ARG CG . 16239 1 284 . 1 1 25 25 ARG N N 15 64.792 0.2 . 1 . . . 25 ARG N . 16239 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 16239 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 9 '3D HNHA' . . . 16239 1 12 '2D 1H-1H COSY' . . . 16239 1 13 '2D DQF-COSY' . . . 16239 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 4 $ACME . . 16239 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ALA H H 1 . . 1 1 2 2 ALA HA H 1 . 3.38 . . . . . . . . . . . . . . 16239 1 2 3JHNHA . 1 1 3 3 TRP H H 1 . . 1 1 3 3 TRP HA H 1 . 3.42 . . . . . . . . . . . . . . 16239 1 3 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 2.70 . . . . . . . . . . . . . . 16239 1 4 3JHNHA . 1 1 5 5 ASN H H 1 . . 1 1 5 5 ASN HA H 1 . 3.46 . . . . . . . . . . . . . . 16239 1 5 3JHNHA . 1 1 8 8 SER H H 1 . . 1 1 8 8 SER HA H 1 . 2.15 . . . . . . . . . . . . . . 16239 1 6 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 3.34 . . . . . . . . . . . . . . 16239 1 7 3JHNHA . 1 1 11 11 ARG H H 1 . . 1 1 11 11 ARG HA H 1 . 2.48 . . . . . . . . . . . . . . 16239 1 8 3JHNHA . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS HA H 1 . 3.94 . . . . . . . . . . . . . . 16239 1 9 3JHNHA . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE HA H 1 . 5.00 . . . . . . . . . . . . . . 16239 1 10 3JHNHA . 1 1 15 15 TYR H H 1 . . 1 1 15 15 TYR HA H 1 . 7.83 . . . . . . . . . . . . . . 16239 1 11 3JHNHA . 1 1 16 16 ASP H H 1 . . 1 1 16 16 ASP HA H 1 . 3.90 . . . . . . . . . . . . . . 16239 1 12 3JHNHA . 1 1 18 18 GLU H H 1 . . 1 1 18 18 GLU HA H 1 . 3.94 . . . . . . . . . . . . . . 16239 1 13 3JHNHA . 1 1 19 19 ALA H H 1 . . 1 1 19 19 ALA HA H 1 . 3.70 . . . . . . . . . . . . . . 16239 1 14 3JHNHA . 1 1 21 21 ARG H H 1 . . 1 1 21 21 ARG HA H 1 . 4.43 . . . . . . . . . . . . . . 16239 1 15 3JHNHA . 1 1 22 22 ALA H H 1 . . 1 1 22 22 ALA HA H 1 . 4.32 . . . . . . . . . . . . . . 16239 1 16 3JHNHA . 1 1 23 23 ILE H H 1 . . 1 1 23 23 ILE HA H 1 . 6.26 . . . . . . . . . . . . . . 16239 1 17 3JHNHA . 1 1 24 24 ARG H H 1 . . 1 1 24 24 ARG HA H 1 . 8.30 . . . . . . . . . . . . . . 16239 1 18 3JHNHA . 1 1 25 25 ARG H H 1 . . 1 1 25 25 ARG HA H 1 . 5.28 . . . . . . . . . . . . . . 16239 1 stop_ save_