data_16241 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16241 _Entry.Title ; Plantaricin J in TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-06 _Entry.Accession_date 2009-04-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details ; Plantaricin J in TFE Part of plantaricin JK together with PlnK ; _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 . . . 16241 2 Christofer Haugen . . . 16241 3 'Per Eugen' Kristiansen . . . 16241 4 Jon Nissen-Meyer . . . 16241 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' . 16241 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Anti-microbial . 16241 Bacteriocin . 16241 Peptide . 16241 Two-peptide . 16241 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16241 coupling_constants 1 16241 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 16241 '15N chemical shifts' 27 16241 '1H chemical shifts' 180 16241 'coupling constants' 19 16241 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 3 . . 2010-06-02 2009-04-06 update BMRB 'edit assembly name' 16241 2 . . 2009-08-10 2009-04-06 update BMRB 'completed entry citation' 16241 1 . . 2009-06-25 2009-04-06 original author 'original release' 16241 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' 16241 BMRB 16149 'Plantaricin K in TFE' 16241 BMRB 16239 'Plantaricin J in DPC-micelles' 16241 PDB 2KHG 'BMRB Entry Tracking System' 16241 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16241 _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 . . . 16241 1 2 Christofer Haugen . . . 16241 1 3 Gunnar Fimland . . . 16241 1 4 Jon Nissen-Meyer . . . 16241 1 5 'Per Eugen' Kristiansen . . . 16241 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Anti-microbial peptides' 16241 1 Bacteriocins 16241 1 'Lactic acid bacteria' 16241 1 NMR-spectroscopy 16241 1 'Peptide structure' 16241 1 'Plantaricin JK' 16241 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16241 _Assembly.ID 1 _Assembly.Name 'Plantaricin J' _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 PlnJ 1 $PlnJ A . yes native no no . . . 16241 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PlnJ _Entity.Sf_category entity _Entity.Sf_framecode PlnJ _Entity.Entry_ID 16241 _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2935.335 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16239 . PlnJ . . . . . 100.00 25 100.00 100.00 1.24e-07 . . . . 16241 1 2 no PDB 2KHF . "Plantaricin J In Dpc-Micelles" . . . . . 100.00 25 100.00 100.00 1.24e-07 . . . . 16241 1 3 no PDB 2KHG . "Plantaricin J In Tfe" . . . . . 100.00 25 100.00 100.00 1.24e-07 . . . . 16241 1 4 no EMBL CAA64198 . "PlnJ [Lactobacillus plantarum]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 5 no EMBL CCC77915 . "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum WCFS1]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 6 no GB AAS21883 . "bacteriocin PlnJ precursor [Lactobacillus plantarum subsp. plantarum NC8]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 7 no GB ABC59149 . "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum]" . . . . . 84.00 73 100.00 100.00 1.66e-05 . . . . 16241 1 8 no GB ACO06038 . "bacteriocin precursor peptide [Lactobacillus plantarum]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 9 no GB ADE08245 . "PlnJ [Lactobacillus plantarum]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 10 no GB ADN97562 . "bacteriocin precursor peptide PlnJ (putative) [Lactobacillus plantarum subsp. plantarum ST-III]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 11 no REF WP_003641973 . "bacteriocin [Lactobacillus plantarum]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 12 no REF WP_015379769 . "bacteriocin peptide PlnJ [Lactobacillus plantarum]" . . . . . 100.00 55 100.00 100.00 3.32e-08 . . . . 16241 1 13 no REF WP_033611278 . "bacteriocin [Lactobacillus paraplantarum]" . . . . . 96.00 55 100.00 100.00 1.40e-07 . . . . 16241 1 14 no REF YP_004888429 . "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum WCFS1]" . . . . . 100.00 55 100.00 100.00 3.18e-08 . . . . 16241 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Anti-microbial peptide, part of two-peptide bacteriocin plantaricin JK together with PlnK' 16241 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 . 16241 1 2 . ALA . 16241 1 3 . TRP . 16241 1 4 . LYS . 16241 1 5 . ASN . 16241 1 6 . PHE . 16241 1 7 . TRP . 16241 1 8 . SER . 16241 1 9 . SER . 16241 1 10 . LEU . 16241 1 11 . ARG . 16241 1 12 . LYS . 16241 1 13 . GLY . 16241 1 14 . PHE . 16241 1 15 . TYR . 16241 1 16 . ASP . 16241 1 17 . GLY . 16241 1 18 . GLU . 16241 1 19 . ALA . 16241 1 20 . GLY . 16241 1 21 . ARG . 16241 1 22 . ALA . 16241 1 23 . ILE . 16241 1 24 . ARG . 16241 1 25 . ARG . 16241 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 16241 1 . ALA 2 2 16241 1 . TRP 3 3 16241 1 . LYS 4 4 16241 1 . ASN 5 5 16241 1 . PHE 6 6 16241 1 . TRP 7 7 16241 1 . SER 8 8 16241 1 . SER 9 9 16241 1 . LEU 10 10 16241 1 . ARG 11 11 16241 1 . LYS 12 12 16241 1 . GLY 13 13 16241 1 . PHE 14 14 16241 1 . TYR 15 15 16241 1 . ASP 16 16 16241 1 . GLY 17 17 16241 1 . GLU 18 18 16241 1 . ALA 19 19 16241 1 . GLY 20 20 16241 1 . ARG 21 21 16241 1 . ALA 22 22 16241 1 . ILE 23 23 16241 1 . ARG 24 24 16241 1 . ARG 25 25 16241 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 16241 _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 . . . . 16241 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 16241 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16241 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Unlabeled _Sample.Sf_category sample _Sample.Sf_framecode Unlabeled _Sample.Entry_ID 16241 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled PlnJ in DPC-micelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 . . . . 16241 1 2 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 16241 1 3 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 16241 1 4 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 16241 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 16241 _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 pH 2.5 . pH 16241 1 pressure 1 . atm 16241 1 temperature 297 . K 16241 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16241 _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' . . 16241 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16241 1 processing 16241 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16241 _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 . . 16241 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16241 2 'peak picking' 16241 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16241 _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' . . 16241 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16241 3 stop_ save_ save_ACME _Software.Sf_category software _Software.Sf_framecode ACME _Software.Entry_ID 16241 _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' . . 16241 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16241 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16241 _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' . . 16241 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16241 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16241 _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' . . 16241 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16241 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 16241 _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 16241 _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' . . 16241 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 16241 _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-15N HSQC' no . . . . . . . . . . 1 $Unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16241 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $Unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16241 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $Unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16241 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $Unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16241 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $Unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16241 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Unlabeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16241 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 16241 _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 protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16241 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16241 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16241 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 16241 _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' . . . 16241 1 2 '2D 1H-13C HSQC' . . . 16241 1 3 '2D 1H-1H COSY' . . . 16241 1 5 '2D 1H-1H TOCSY' . . . 16241 1 6 '2D 1H-1H NOESY' . . . 16241 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16241 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 3.890 0.02 . 2 . . . . 1 GLY QA 1 16241 1 2 . 1 1 1 1 GLY HA3 H 1 3.890 0.02 . 2 . . . . 1 GLY QA 1 16241 1 3 . 1 1 1 1 GLY CA C 13 43.292 0.2 . 1 . . . . 1 GLY CA 1 16241 1 4 . 1 1 2 2 ALA H H 1 8.663 0.02 . 1 . . . . 2 ALA H 1 16241 1 5 . 1 1 2 2 ALA HA H 1 4.329 0.02 . 1 . . . . 2 ALA HA 1 16241 1 6 . 1 1 2 2 ALA HB1 H 1 1.471 0.02 . 2 . . . . 2 ALA QB 1 16241 1 7 . 1 1 2 2 ALA HB2 H 1 1.471 0.02 . 2 . . . . 2 ALA QB 1 16241 1 8 . 1 1 2 2 ALA HB3 H 1 1.471 0.02 . 2 . . . . 2 ALA QB 1 16241 1 9 . 1 1 2 2 ALA CA C 13 54.217 0.2 . 1 . . . . 2 ALA CA 1 16241 1 10 . 1 1 2 2 ALA CB C 13 18.718 0.2 . 1 . . . . 2 ALA CB 1 16241 1 11 . 1 1 2 2 ALA N N 15 123.890 0.2 . 1 . . . . 2 ALA N 1 16241 1 12 . 1 1 3 3 TRP H H 1 8.289 0.02 . 1 . . . . 3 TRP H 1 16241 1 13 . 1 1 3 3 TRP HA H 1 4.629 0.02 . 1 . . . . 3 TRP HA 1 16241 1 14 . 1 1 3 3 TRP HB2 H 1 3.410 0.02 . 2 . . . . 3 TRP QB 1 16241 1 15 . 1 1 3 3 TRP HB3 H 1 3.410 0.02 . 2 . . . . 3 TRP QB 1 16241 1 16 . 1 1 3 3 TRP HD1 H 1 7.270 0.02 . 1 . . . . 3 TRP HD1 1 16241 1 17 . 1 1 3 3 TRP HE1 H 1 9.778 0.02 . 1 . . . . 3 TRP HE1 1 16241 1 18 . 1 1 3 3 TRP HE3 H 1 7.631 0.02 . 1 . . . . 3 TRP HE3 1 16241 1 19 . 1 1 3 3 TRP HH2 H 1 7.223 0.02 . 1 . . . . 3 TRP HH2 1 16241 1 20 . 1 1 3 3 TRP HZ2 H 1 7.413 0.02 . 1 . . . . 3 TRP HZ2 1 16241 1 21 . 1 1 3 3 TRP HZ3 H 1 7.051 0.02 . 1 . . . . 3 TRP HZ3 1 16241 1 22 . 1 1 3 3 TRP CB C 13 29.120 0.2 . 1 . . . . 3 TRP CB 1 16241 1 23 . 1 1 3 3 TRP CD1 C 13 126.866 0.2 . 1 . . . . 3 TRP CD1 1 16241 1 24 . 1 1 3 3 TRP CD2 C 13 129.718 0.2 . 1 . . . . 3 TRP CD2 1 16241 1 25 . 1 1 3 3 TRP CE2 C 13 139.355 0.2 . 1 . . . . 3 TRP CE2 1 16241 1 26 . 1 1 3 3 TRP CE3 C 13 120.689 0.2 . 1 . . . . 3 TRP CE3 1 16241 1 27 . 1 1 3 3 TRP CG C 13 111.469 0.2 . 1 . . . . 3 TRP CG 1 16241 1 28 . 1 1 3 3 TRP CH2 C 13 124.564 0.2 . 1 . . . . 3 TRP CH2 1 16241 1 29 . 1 1 3 3 TRP CZ2 C 13 114.532 0.2 . 1 . . . . 3 TRP CZ2 1 16241 1 30 . 1 1 3 3 TRP CZ3 C 13 121.978 0.2 . 1 . . . . 3 TRP CZ3 1 16241 1 31 . 1 1 3 3 TRP N N 15 119.200 0.2 . 1 . . . . 3 TRP N 1 16241 1 32 . 1 1 3 3 TRP NE1 N 15 127.435 0.2 . 1 . . . . 3 TRP NE1 1 16241 1 33 . 1 1 4 4 LYS H H 1 8.133 0.02 . 1 . . . . 4 LYS H 1 16241 1 34 . 1 1 4 4 LYS HA H 1 4.160 0.02 . 1 . . . . 4 LYS HA 1 16241 1 35 . 1 1 4 4 LYS HB2 H 1 1.897 0.02 . 2 . . . . 4 LYS QB 1 16241 1 36 . 1 1 4 4 LYS HB3 H 1 1.897 0.02 . 2 . . . . 4 LYS QB 1 16241 1 37 . 1 1 4 4 LYS HD2 H 1 1.781 0.02 . 2 . . . . 4 LYS QD 1 16241 1 38 . 1 1 4 4 LYS HD3 H 1 1.781 0.02 . 2 . . . . 4 LYS QD 1 16241 1 39 . 1 1 4 4 LYS HE2 H 1 3.043 0.02 . 2 . . . . 4 LYS QE 1 16241 1 40 . 1 1 4 4 LYS HE3 H 1 3.043 0.02 . 2 . . . . 4 LYS QE 1 16241 1 41 . 1 1 4 4 LYS HG2 H 1 1.461 0.02 . 1 . . . . 4 LYS HG2 1 16241 1 42 . 1 1 4 4 LYS HG3 H 1 1.510 0.02 . 1 . . . . 4 LYS HG3 1 16241 1 43 . 1 1 4 4 LYS HZ1 H 1 7.654 0.02 . 2 . . . . 4 LYS QZ 1 16241 1 44 . 1 1 4 4 LYS HZ2 H 1 7.654 0.02 . 2 . . . . 4 LYS QZ 1 16241 1 45 . 1 1 4 4 LYS HZ3 H 1 7.654 0.02 . 2 . . . . 4 LYS QZ 1 16241 1 46 . 1 1 4 4 LYS CA C 13 59.001 0.2 . 1 . . . . 4 LYS CA 1 16241 1 47 . 1 1 4 4 LYS CB C 13 32.524 0.2 . 1 . . . . 4 LYS CB 1 16241 1 48 . 1 1 4 4 LYS CD C 13 29.379 0.2 . 1 . . . . 4 LYS CD 1 16241 1 49 . 1 1 4 4 LYS CE C 13 42.221 0.2 . 1 . . . . 4 LYS CE 1 16241 1 50 . 1 1 4 4 LYS CG C 13 24.994 0.2 . 1 . . . . 4 LYS CG 1 16241 1 51 . 1 1 5 5 ASN H H 1 8.141 0.02 . 1 . . . . 5 ASN H 1 16241 1 52 . 1 1 5 5 ASN HA H 1 4.527 0.02 . 1 . . . . 5 ASN HA 1 16241 1 53 . 1 1 5 5 ASN HB2 H 1 2.888 0.02 . 2 . . . . 5 ASN QB 1 16241 1 54 . 1 1 5 5 ASN HB3 H 1 2.888 0.02 . 2 . . . . 5 ASN QB 1 16241 1 55 . 1 1 5 5 ASN HD21 H 1 7.485 0.02 . 1 . . . . 5 ASN HD21 1 16241 1 56 . 1 1 5 5 ASN HD22 H 1 6.821 0.02 . 1 . . . . 5 ASN HD22 1 16241 1 57 . 1 1 5 5 ASN CB C 13 37.852 0.2 . 1 . . . . 5 ASN CB 1 16241 1 58 . 1 1 5 5 ASN N N 15 118.143 0.2 . 1 . . . . 5 ASN N 1 16241 1 59 . 1 1 5 5 ASN ND2 N 15 110.449 0.2 . 1 . . . . 5 ASN ND2 1 16241 1 60 . 1 1 6 6 PHE H H 1 8.268 0.02 . 1 . . . . 6 PHE H 1 16241 1 61 . 1 1 6 6 PHE HA H 1 4.233 0.02 . 1 . . . . 6 PHE HA 1 16241 1 62 . 1 1 6 6 PHE HB2 H 1 2.998 0.02 . 1 . . . . 6 PHE HB2 1 16241 1 63 . 1 1 6 6 PHE HB3 H 1 3.131 0.02 . 1 . . . . 6 PHE HB3 1 16241 1 64 . 1 1 6 6 PHE HD1 H 1 6.620 0.02 . 3 . . . . 6 PHE QD 1 16241 1 65 . 1 1 6 6 PHE HD2 H 1 6.620 0.02 . 3 . . . . 6 PHE QD 1 16241 1 66 . 1 1 6 6 PHE HE1 H 1 6.873 0.02 . 3 . . . . 6 PHE QE 1 16241 1 67 . 1 1 6 6 PHE HE2 H 1 6.873 0.02 . 3 . . . . 6 PHE QE 1 16241 1 68 . 1 1 6 6 PHE HZ H 1 7.084 0.02 . 1 . . . . 6 PHE HZ 1 16241 1 69 . 1 1 6 6 PHE CA C 13 61.121 0.2 . 1 . . . . 6 PHE CA 1 16241 1 70 . 1 1 6 6 PHE CB C 13 39.051 0.2 . 1 . . . . 6 PHE CB 1 16241 1 71 . 1 1 6 6 PHE CD1 C 13 131.354 0.2 . 1 . . . . 6 PHE CD1 1 16241 1 72 . 1 1 6 6 PHE CE1 C 13 130.994 0.2 . 1 . . . . 6 PHE CE1 1 16241 1 73 . 1 1 6 6 PHE CG C 13 137.225 0.2 . 1 . . . . 6 PHE CG 1 16241 1 74 . 1 1 6 6 PHE CZ C 13 129.636 0.2 . 1 . . . . 6 PHE CZ 1 16241 1 75 . 1 1 6 6 PHE N N 15 122.645 0.2 . 1 . . . . 6 PHE N 1 16241 1 76 . 1 1 7 7 TRP H H 1 8.210 0.02 . 1 . . . . 7 TRP H 1 16241 1 77 . 1 1 7 7 TRP HA H 1 4.218 0.02 . 1 . . . . 7 TRP HA 1 16241 1 78 . 1 1 7 7 TRP HB2 H 1 3.034 0.02 . 1 . . . . 7 TRP HB2 1 16241 1 79 . 1 1 7 7 TRP HB3 H 1 3.262 0.02 . 1 . . . . 7 TRP HB3 1 16241 1 80 . 1 1 7 7 TRP HD1 H 1 6.931 0.02 . 1 . . . . 7 TRP HD1 1 16241 1 81 . 1 1 7 7 TRP HE1 H 1 8.883 0.02 . 1 . . . . 7 TRP HE1 1 16241 1 82 . 1 1 7 7 TRP HE3 H 1 7.541 0.02 . 1 . . . . 7 TRP HE3 1 16241 1 83 . 1 1 7 7 TRP HH2 H 1 7.253 0.02 . 1 . . . . 7 TRP HH2 1 16241 1 84 . 1 1 7 7 TRP HZ2 H 1 7.424 0.02 . 1 . . . . 7 TRP HZ2 1 16241 1 85 . 1 1 7 7 TRP HZ3 H 1 7.135 0.02 . 1 . . . . 7 TRP HZ3 1 16241 1 86 . 1 1 7 7 TRP CA C 13 57.537 0.2 . 1 . . . . 7 TRP CA 1 16241 1 87 . 1 1 7 7 TRP CB C 13 29.031 0.2 . 1 . . . . 7 TRP CB 1 16241 1 88 . 1 1 7 7 TRP CD1 C 13 126.957 0.2 . 1 . . . . 7 TRP CD1 1 16241 1 89 . 1 1 7 7 TRP CE2 C 13 139.345 0.2 . 1 . . . . 7 TRP CE2 1 16241 1 90 . 1 1 7 7 TRP CE3 C 13 120.673 0.2 . 1 . . . . 7 TRP CE3 1 16241 1 91 . 1 1 7 7 TRP CH2 C 13 124.497 0.2 . 1 . . . . 7 TRP CH2 1 16241 1 92 . 1 1 7 7 TRP CZ2 C 13 114.224 0.2 . 1 . . . . 7 TRP CZ2 1 16241 1 93 . 1 1 7 7 TRP CZ3 C 13 121.976 0.2 . 1 . . . . 7 TRP CZ3 1 16241 1 94 . 1 1 7 7 TRP N N 15 119.652 0.2 . 1 . . . . 7 TRP N 1 16241 1 95 . 1 1 7 7 TRP NE1 N 15 125.764 0.2 . 1 . . . . 7 TRP NE1 1 16241 1 96 . 1 1 8 8 SER H H 1 8.313 0.02 . 1 . . . . 8 SER H 1 16241 1 97 . 1 1 8 8 SER HA H 1 4.211 0.02 . 1 . . . . 8 SER HA 1 16241 1 98 . 1 1 8 8 SER HB2 H 1 3.998 0.02 . 1 . . . . 8 SER HB2 1 16241 1 99 . 1 1 8 8 SER HB3 H 1 4.090 0.02 . 1 . . . . 8 SER HB3 1 16241 1 100 . 1 1 8 8 SER CA C 13 60.128 0.2 . 1 . . . . 8 SER CA 1 16241 1 101 . 1 1 8 8 SER CB C 13 62.938 0.2 . 1 . . . . 8 SER CB 1 16241 1 102 . 1 1 8 8 SER N N 15 113.442 0.2 . 1 . . . . 8 SER N 1 16241 1 103 . 1 1 9 9 SER H H 1 7.864 0.02 . 1 . . . . 9 SER H 1 16241 1 104 . 1 1 9 9 SER HA H 1 4.255 0.02 . 1 . . . . 9 SER HA 1 16241 1 105 . 1 1 9 9 SER HB2 H 1 3.914 0.02 . 1 . . . . 9 SER HB2 1 16241 1 106 . 1 1 9 9 SER HB3 H 1 4.048 0.02 . 1 . . . . 9 SER HB3 1 16241 1 107 . 1 1 9 9 SER CA C 13 61.797 0.2 . 1 . . . . 9 SER CA 1 16241 1 108 . 1 1 9 9 SER CB C 13 62.938 0.2 . 1 . . . . 9 SER CB 1 16241 1 109 . 1 1 9 9 SER N N 15 117.994 0.2 . 1 . . . . 9 SER N 1 16241 1 110 . 1 1 10 10 LEU H H 1 7.867 0.02 . 1 . . . . 10 LEU H 1 16241 1 111 . 1 1 10 10 LEU HA H 1 4.047 0.02 . 1 . . . . 10 LEU HA 1 16241 1 112 . 1 1 10 10 LEU HB2 H 1 1.504 0.02 . 2 . . . . 10 LEU QB 1 16241 1 113 . 1 1 10 10 LEU HB3 H 1 1.504 0.02 . 2 . . . . 10 LEU QB 1 16241 1 114 . 1 1 10 10 LEU HD11 H 1 0.681 0.02 . 2 . . . . 10 LEU QD1 1 16241 1 115 . 1 1 10 10 LEU HD12 H 1 0.681 0.02 . 2 . . . . 10 LEU QD1 1 16241 1 116 . 1 1 10 10 LEU HD13 H 1 0.681 0.02 . 2 . . . . 10 LEU QD1 1 16241 1 117 . 1 1 10 10 LEU HD21 H 1 0.756 0.02 . 2 . . . . 10 LEU QD2 1 16241 1 118 . 1 1 10 10 LEU HD22 H 1 0.756 0.02 . 2 . . . . 10 LEU QD2 1 16241 1 119 . 1 1 10 10 LEU HD23 H 1 0.756 0.02 . 2 . . . . 10 LEU QD2 1 16241 1 120 . 1 1 10 10 LEU HG H 1 1.445 0.02 . 1 . . . . 10 LEU HG 1 16241 1 121 . 1 1 10 10 LEU CA C 13 57.592 0.2 . 1 . . . . 10 LEU CA 1 16241 1 122 . 1 1 10 10 LEU CB C 13 41.896 0.2 . 1 . . . . 10 LEU CB 1 16241 1 123 . 1 1 10 10 LEU CD1 C 13 24.271 0.2 . 1 . . . . 10 LEU CD1 1 16241 1 124 . 1 1 10 10 LEU CD2 C 13 23.295 0.2 . 1 . . . . 10 LEU CD2 1 16241 1 125 . 1 1 10 10 LEU CG C 13 26.693 0.2 . 1 . . . . 10 LEU CG 1 16241 1 126 . 1 1 10 10 LEU N N 15 124.116 0.2 . 1 . . . . 10 LEU N 1 16241 1 127 . 1 1 11 11 ARG H H 1 7.975 0.02 . 1 . . . . 11 ARG H 1 16241 1 128 . 1 1 11 11 ARG HA H 1 4.051 0.02 . 1 . . . . 11 ARG HA 1 16241 1 129 . 1 1 11 11 ARG HB2 H 1 1.880 0.02 . 2 . . . . 11 ARG QB 1 16241 1 130 . 1 1 11 11 ARG HB3 H 1 1.880 0.02 . 2 . . . . 11 ARG QB 1 16241 1 131 . 1 1 11 11 ARG HD2 H 1 3.107 0.02 . 2 . . . . 11 ARG QD 1 16241 1 132 . 1 1 11 11 ARG HD3 H 1 3.107 0.02 . 2 . . . . 11 ARG QD 1 16241 1 133 . 1 1 11 11 ARG HE H 1 7.066 0.02 . 1 . . . . 11 ARG HE 1 16241 1 134 . 1 1 11 11 ARG HG2 H 1 1.621 0.02 . 1 . . . . 11 ARG HG2 1 16241 1 135 . 1 1 11 11 ARG HG3 H 1 1.741 0.02 . 1 . . . . 11 ARG HG3 1 16241 1 136 . 1 1 11 11 ARG CA C 13 58.881 0.2 . 1 . . . . 11 ARG CA 1 16241 1 137 . 1 1 11 11 ARG CB C 13 29.959 0.2 . 1 . . . . 11 ARG CB 1 16241 1 138 . 1 1 11 11 ARG CD C 13 43.264 0.2 . 1 . . . . 11 ARG CD 1 16241 1 139 . 1 1 11 11 ARG CG C 13 27.413 0.2 . 1 . . . . 11 ARG CG 1 16241 1 140 . 1 1 11 11 ARG N N 15 118.035 0.2 . 1 . . . . 11 ARG N 1 16241 1 141 . 1 1 11 11 ARG NE N 15 119.719 0.2 . 1 . . . . 11 ARG NE 1 16241 1 142 . 1 1 12 12 LYS H H 1 7.928 0.02 . 1 . . . . 12 LYS H 1 16241 1 143 . 1 1 12 12 LYS HA H 1 4.161 0.02 . 1 . . . . 12 LYS HA 1 16241 1 144 . 1 1 12 12 LYS HB2 H 1 1.952 0.02 . 2 . . . . 12 LYS QB 1 16241 1 145 . 1 1 12 12 LYS HB3 H 1 1.952 0.02 . 2 . . . . 12 LYS QB 1 16241 1 146 . 1 1 12 12 LYS HD2 H 1 1.745 0.02 . 2 . . . . 12 LYS QD 1 16241 1 147 . 1 1 12 12 LYS HD3 H 1 1.745 0.02 . 2 . . . . 12 LYS QD 1 16241 1 148 . 1 1 12 12 LYS HE2 H 1 3.035 0.02 . 2 . . . . 12 LYS QE 1 16241 1 149 . 1 1 12 12 LYS HE3 H 1 3.035 0.02 . 2 . . . . 12 LYS QE 1 16241 1 150 . 1 1 12 12 LYS HG2 H 1 1.485 0.02 . 1 . . . . 12 LYS HG2 1 16241 1 151 . 1 1 12 12 LYS HG3 H 1 1.603 0.02 . 1 . . . . 12 LYS HG3 1 16241 1 152 . 1 1 12 12 LYS HZ1 H 1 7.588 0.02 . 2 . . . . 12 LYS QZ 1 16241 1 153 . 1 1 12 12 LYS HZ2 H 1 7.588 0.02 . 2 . . . . 12 LYS QZ 1 16241 1 154 . 1 1 12 12 LYS HZ3 H 1 7.588 0.02 . 2 . . . . 12 LYS QZ 1 16241 1 155 . 1 1 12 12 LYS CA C 13 59.020 0.2 . 1 . . . . 12 LYS CA 1 16241 1 156 . 1 1 12 12 LYS CB C 13 32.512 0.2 . 1 . . . . 12 LYS CB 1 16241 1 157 . 1 1 12 12 LYS CD C 13 29.298 0.2 . 1 . . . . 12 LYS CD 1 16241 1 158 . 1 1 12 12 LYS CE C 13 42.223 0.2 . 1 . . . . 12 LYS CE 1 16241 1 159 . 1 1 12 12 LYS CG C 13 25.001 0.2 . 1 . . . . 12 LYS CG 1 16241 1 160 . 1 1 12 12 LYS N N 15 118.806 0.2 . 1 . . . . 12 LYS N 1 16241 1 161 . 1 1 13 13 GLY H H 1 8.079 0.02 . 1 . . . . 13 GLY H 1 16241 1 162 . 1 1 13 13 GLY HA2 H 1 3.890 0.02 . 2 . . . . 13 GLY QA 1 16241 1 163 . 1 1 13 13 GLY HA3 H 1 3.890 0.02 . 2 . . . . 13 GLY QA 1 16241 1 164 . 1 1 13 13 GLY CA C 13 46.369 0.2 . 1 . . . . 13 GLY CA 1 16241 1 165 . 1 1 13 13 GLY N N 15 106.212 0.2 . 1 . . . . 13 GLY N 1 16241 1 166 . 1 1 14 14 PHE H H 1 8.135 0.02 . 1 . . . . 14 PHE H 1 16241 1 167 . 1 1 14 14 PHE HA H 1 4.436 0.02 . 1 . . . . 14 PHE HA 1 16241 1 168 . 1 1 14 14 PHE HB2 H 1 3.119 0.02 . 2 . . . . 14 PHE QB 1 16241 1 169 . 1 1 14 14 PHE HB3 H 1 3.119 0.02 . 2 . . . . 14 PHE QB 1 16241 1 170 . 1 1 14 14 PHE HD1 H 1 7.081 0.02 . 2 . . . . 14 PHE QD 1 16241 1 171 . 1 1 14 14 PHE HD2 H 1 7.081 0.02 . 2 . . . . 14 PHE QD 1 16241 1 172 . 1 1 14 14 PHE HE1 H 1 7.265 0.02 . 2 . . . . 14 PHE QE 1 16241 1 173 . 1 1 14 14 PHE HE2 H 1 7.265 0.02 . 2 . . . . 14 PHE QE 1 16241 1 174 . 1 1 14 14 PHE HZ H 1 7.263 0.02 . 1 . . . . 14 PHE HZ 1 16241 1 175 . 1 1 14 14 PHE CA C 13 60.182 0.2 . 1 . . . . 14 PHE CA 1 16241 1 176 . 1 1 14 14 PHE CB C 13 39.096 0.2 . 1 . . . . 14 PHE CB 1 16241 1 177 . 1 1 14 14 PHE CD1 C 13 131.492 0.2 . 1 . . . . 14 PHE CD1 1 16241 1 178 . 1 1 14 14 PHE CE1 C 13 131.132 0.2 . 1 . . . . 14 PHE CE1 1 16241 1 179 . 1 1 14 14 PHE CZ C 13 129.622 0.2 . 1 . . . . 14 PHE CZ 1 16241 1 180 . 1 1 15 15 TYR H H 1 8.230 0.02 . 1 . . . . 15 TYR H 1 16241 1 181 . 1 1 15 15 TYR HA H 1 4.364 0.02 . 1 . . . . 15 TYR HA 1 16241 1 182 . 1 1 15 15 TYR HB2 H 1 3.189 0.02 . 1 . . . . 15 TYR HB2 1 16241 1 183 . 1 1 15 15 TYR HB3 H 1 3.101 0.02 . 1 . . . . 15 TYR HB3 1 16241 1 184 . 1 1 15 15 TYR HD1 H 1 7.229 0.02 . 3 . . . . 15 TYR QD 1 16241 1 185 . 1 1 15 15 TYR HD2 H 1 7.229 0.02 . 3 . . . . 15 TYR QD 1 16241 1 186 . 1 1 15 15 TYR HE1 H 1 6.885 0.02 . 3 . . . . 15 TYR QE 1 16241 1 187 . 1 1 15 15 TYR HE2 H 1 6.885 0.02 . 3 . . . . 15 TYR QE 1 16241 1 188 . 1 1 15 15 TYR CA C 13 60.249 0.2 . 1 . . . . 15 TYR CA 1 16241 1 189 . 1 1 15 15 TYR CB C 13 38.313 0.2 . 1 . . . . 15 TYR CB 1 16241 1 190 . 1 1 15 15 TYR CD1 C 13 133.002 0.2 . 1 . . . . 15 TYR CD1 1 16241 1 191 . 1 1 15 15 TYR CE1 C 13 118.068 0.2 . 1 . . . . 15 TYR CE1 1 16241 1 192 . 1 1 15 15 TYR CG C 13 130.919 0.2 . 1 . . . . 15 TYR CG 1 16241 1 193 . 1 1 15 15 TYR CZ C 13 157.610 0.2 . 1 . . . . 15 TYR CZ 1 16241 1 194 . 1 1 15 15 TYR N N 15 119.420 0.2 . 1 . . . . 15 TYR N 1 16241 1 195 . 1 1 16 16 ASP H H 1 8.516 0.02 . 1 . . . . 16 ASP H 1 16241 1 196 . 1 1 16 16 ASP HA H 1 4.652 0.02 . 1 . . . . 16 ASP HA 1 16241 1 197 . 1 1 16 16 ASP HB2 H 1 2.945 0.02 . 1 . . . . 16 ASP HB2 1 16241 1 198 . 1 1 16 16 ASP HB3 H 1 3.059 0.02 . 1 . . . . 16 ASP HB3 1 16241 1 199 . 1 1 16 16 ASP CB C 13 37.561 0.2 . 1 . . . . 16 ASP CB 1 16241 1 200 . 1 1 16 16 ASP N N 15 118.037 0.2 . 1 . . . . 16 ASP N 1 16241 1 201 . 1 1 17 17 GLY H H 1 7.858 0.02 . 1 . . . . 17 GLY H 1 16241 1 202 . 1 1 17 17 GLY HA2 H 1 3.971 0.02 . 2 . . . . 17 GLY QA 1 16241 1 203 . 1 1 17 17 GLY HA3 H 1 3.971 0.02 . 2 . . . . 17 GLY QA 1 16241 1 204 . 1 1 17 17 GLY CA C 13 46.025 0.2 . 1 . . . . 17 GLY CA 1 16241 1 205 . 1 1 17 17 GLY N N 15 107.457 0.2 . 1 . . . . 17 GLY N 1 16241 1 206 . 1 1 18 18 GLU H H 1 8.087 0.02 . 1 . . . . 18 GLU H 1 16241 1 207 . 1 1 18 18 GLU HA H 1 4.215 0.02 . 1 . . . . 18 GLU HA 1 16241 1 208 . 1 1 18 18 GLU HB2 H 1 2.061 0.02 . 1 . . . . 18 GLU HB2 1 16241 1 209 . 1 1 18 18 GLU HB3 H 1 2.133 0.02 . 1 . . . . 18 GLU HB3 1 16241 1 210 . 1 1 18 18 GLU HG2 H 1 2.416 0.02 . 2 . . . . 18 GLU QG 1 16241 1 211 . 1 1 18 18 GLU HG3 H 1 2.416 0.02 . 2 . . . . 18 GLU QG 1 16241 1 212 . 1 1 18 18 GLU CB C 13 28.150 0.2 . 1 . . . . 18 GLU CB 1 16241 1 213 . 1 1 18 18 GLU CG C 13 32.511 0.2 . 1 . . . . 18 GLU CG 1 16241 1 214 . 1 1 18 18 GLU N N 15 119.806 0.2 . 1 . . . . 18 GLU N 1 16241 1 215 . 1 1 19 19 ALA H H 1 8.176 0.02 . 1 . . . . 19 ALA H 1 16241 1 216 . 1 1 19 19 ALA HA H 1 4.154 0.02 . 1 . . . . 19 ALA HA 1 16241 1 217 . 1 1 19 19 ALA HB1 H 1 1.368 0.02 . 2 . . . . 19 ALA QB 1 16241 1 218 . 1 1 19 19 ALA HB2 H 1 1.368 0.02 . 2 . . . . 19 ALA QB 1 16241 1 219 . 1 1 19 19 ALA HB3 H 1 1.368 0.02 . 2 . . . . 19 ALA QB 1 16241 1 220 . 1 1 19 19 ALA CA C 13 54.191 0.2 . 1 . . . . 19 ALA CA 1 16241 1 221 . 1 1 19 19 ALA CB C 13 17.953 0.2 . 1 . . . . 19 ALA CB 1 16241 1 222 . 1 1 19 19 ALA N N 15 122.201 0.2 . 1 . . . . 19 ALA N 1 16241 1 223 . 1 1 20 20 GLY H H 1 8.049 0.02 . 1 . . . . 20 GLY H 1 16241 1 224 . 1 1 20 20 GLY HA2 H 1 3.918 0.02 . 2 . . . . 20 GLY QA 1 16241 1 225 . 1 1 20 20 GLY HA3 H 1 3.918 0.02 . 2 . . . . 20 GLY QA 1 16241 1 226 . 1 1 20 20 GLY CA C 13 46.090 0.2 . 1 . . . . 20 GLY CA 1 16241 1 227 . 1 1 20 20 GLY N N 15 104.575 0.2 . 1 . . . . 20 GLY N 1 16241 1 228 . 1 1 21 21 ARG H H 1 7.723 0.02 . 1 . . . . 21 ARG H 1 16241 1 229 . 1 1 21 21 ARG HA H 1 4.289 0.02 . 1 . . . . 21 ARG HA 1 16241 1 230 . 1 1 21 21 ARG HB2 H 1 1.778 0.02 . 1 . . . . 21 ARG HB2 1 16241 1 231 . 1 1 21 21 ARG HB3 H 1 1.916 0.02 . 1 . . . . 21 ARG HB3 1 16241 1 232 . 1 1 21 21 ARG HD2 H 1 3.233 0.02 . 2 . . . . 21 ARG QD 1 16241 1 233 . 1 1 21 21 ARG HD3 H 1 3.233 0.02 . 2 . . . . 21 ARG QD 1 16241 1 234 . 1 1 21 21 ARG HE H 1 7.185 0.02 . 1 . . . . 21 ARG HE 1 16241 1 235 . 1 1 21 21 ARG HG2 H 1 1.678 0.02 . 2 . . . . 21 ARG QG 1 16241 1 236 . 1 1 21 21 ARG HG3 H 1 1.678 0.02 . 2 . . . . 21 ARG QG 1 16241 1 237 . 1 1 21 21 ARG CA C 13 57.263 0.2 . 1 . . . . 21 ARG CA 1 16241 1 238 . 1 1 21 21 ARG CB C 13 30.701 0.2 . 1 . . . . 21 ARG CB 1 16241 1 239 . 1 1 21 21 ARG CD C 13 43.298 0.2 . 1 . . . . 21 ARG CD 1 16241 1 240 . 1 1 21 21 ARG CG C 13 27.175 0.2 . 1 . . . . 21 ARG CG 1 16241 1 241 . 1 1 21 21 ARG N N 15 119.035 0.2 . 1 . . . . 21 ARG N 1 16241 1 242 . 1 1 21 21 ARG NE N 15 120.135 0.2 . 1 . . . . 21 ARG NE 1 16241 1 243 . 1 1 22 22 ALA H H 1 7.954 0.02 . 1 . . . . 22 ALA H 1 16241 1 244 . 1 1 22 22 ALA HA H 1 4.321 0.02 . 1 . . . . 22 ALA HA 1 16241 1 245 . 1 1 22 22 ALA HB1 H 1 1.487 0.02 . 2 . . . . 22 ALA QB 1 16241 1 246 . 1 1 22 22 ALA HB2 H 1 1.487 0.02 . 2 . . . . 22 ALA QB 1 16241 1 247 . 1 1 22 22 ALA HB3 H 1 1.487 0.02 . 2 . . . . 22 ALA QB 1 16241 1 248 . 1 1 22 22 ALA CA C 13 53.247 0.2 . 1 . . . . 22 ALA CA 1 16241 1 249 . 1 1 22 22 ALA CB C 13 18.221 0.2 . 1 . . . . 22 ALA CB 1 16241 1 250 . 1 1 22 22 ALA N N 15 122.098 0.2 . 1 . . . . 22 ALA N 1 16241 1 251 . 1 1 23 23 ILE H H 1 7.705 0.02 . 1 . . . . 23 ILE H 1 16241 1 252 . 1 1 23 23 ILE HA H 1 4.162 0.02 . 1 . . . . 23 ILE HA 1 16241 1 253 . 1 1 23 23 ILE HB H 1 1.944 0.02 . 1 . . . . 23 ILE HB 1 16241 1 254 . 1 1 23 23 ILE HD11 H 1 0.909 0.02 . 2 . . . . 23 ILE QD1 1 16241 1 255 . 1 1 23 23 ILE HD12 H 1 0.909 0.02 . 2 . . . . 23 ILE QD1 1 16241 1 256 . 1 1 23 23 ILE HD13 H 1 0.909 0.02 . 2 . . . . 23 ILE QD1 1 16241 1 257 . 1 1 23 23 ILE HG12 H 1 1.253 0.02 . 1 . . . . 23 ILE HG12 1 16241 1 258 . 1 1 23 23 ILE HG13 H 1 1.580 0.02 . 1 . . . . 23 ILE HG13 1 16241 1 259 . 1 1 23 23 ILE HG21 H 1 0.960 0.02 . 2 . . . . 23 ILE QG2 1 16241 1 260 . 1 1 23 23 ILE HG22 H 1 0.960 0.02 . 2 . . . . 23 ILE QG2 1 16241 1 261 . 1 1 23 23 ILE HG23 H 1 0.960 0.02 . 2 . . . . 23 ILE QG2 1 16241 1 262 . 1 1 23 23 ILE CA C 13 61.798 0.2 . 1 . . . . 23 ILE CA 1 16241 1 263 . 1 1 23 23 ILE CB C 13 38.823 0.2 . 1 . . . . 23 ILE CB 1 16241 1 264 . 1 1 23 23 ILE CD1 C 13 12.552 0.2 . 1 . . . . 23 ILE CD1 1 16241 1 265 . 1 1 23 23 ILE CG1 C 13 27.482 0.2 . 1 . . . . 23 ILE CG1 1 16241 1 266 . 1 1 23 23 ILE CG2 C 13 16.985 0.2 . 1 . . . . 23 ILE CG2 1 16241 1 267 . 1 1 23 23 ILE N N 15 117.111 0.2 . 1 . . . . 23 ILE N 1 16241 1 268 . 1 1 24 24 ARG H H 1 7.926 0.02 . 1 . . . . 24 ARG H 1 16241 1 269 . 1 1 24 24 ARG HA H 1 4.407 0.02 . 1 . . . . 24 ARG HA 1 16241 1 270 . 1 1 24 24 ARG HB2 H 1 1.852 0.02 . 2 . . . . 24 ARG QB 1 16241 1 271 . 1 1 24 24 ARG HB3 H 1 1.852 0.02 . 2 . . . . 24 ARG QB 1 16241 1 272 . 1 1 24 24 ARG HD2 H 1 3.238 0.02 . 2 . . . . 24 ARG QD 1 16241 1 273 . 1 1 24 24 ARG HD3 H 1 3.238 0.02 . 2 . . . . 24 ARG QD 1 16241 1 274 . 1 1 24 24 ARG HE H 1 7.181 0.02 . 1 . . . . 24 ARG HE 1 16241 1 275 . 1 1 24 24 ARG HG2 H 1 1.692 0.02 . 2 . . . . 24 ARG QG 1 16241 1 276 . 1 1 24 24 ARG HG3 H 1 1.692 0.02 . 2 . . . . 24 ARG QG 1 16241 1 277 . 1 1 24 24 ARG CA C 13 55.977 0.2 . 1 . . . . 24 ARG CA 1 16241 1 278 . 1 1 24 24 ARG CB C 13 30.582 0.2 . 1 . . . . 24 ARG CB 1 16241 1 279 . 1 1 24 24 ARG CD C 13 43.296 0.2 . 1 . . . . 24 ARG CD 1 16241 1 280 . 1 1 24 24 ARG CG C 13 27.318 0.2 . 1 . . . . 24 ARG CG 1 16241 1 281 . 1 1 24 24 ARG N N 15 122.716 0.2 . 1 . . . . 24 ARG N 1 16241 1 282 . 1 1 25 25 ARG H H 1 8.118 0.02 . 1 . . . . 25 ARG H 1 16241 1 283 . 1 1 25 25 ARG HA H 1 4.431 0.02 . 1 . . . . 25 ARG HA 1 16241 1 284 . 1 1 25 25 ARG HB2 H 1 1.851 0.02 . 1 . . . . 25 ARG HB2 1 16241 1 285 . 1 1 25 25 ARG HB3 H 1 2.007 0.02 . 1 . . . . 25 ARG HB3 1 16241 1 286 . 1 1 25 25 ARG HD2 H 1 3.240 0.02 . 2 . . . . 25 ARG QD 1 16241 1 287 . 1 1 25 25 ARG HD3 H 1 3.240 0.02 . 2 . . . . 25 ARG QD 1 16241 1 288 . 1 1 25 25 ARG HE H 1 7.191 0.02 . 1 . . . . 25 ARG HE 1 16241 1 289 . 1 1 25 25 ARG HG2 H 1 1.724 0.02 . 2 . . . . 25 ARG QG 1 16241 1 290 . 1 1 25 25 ARG HG3 H 1 1.724 0.02 . 2 . . . . 25 ARG QG 1 16241 1 291 . 1 1 25 25 ARG CA C 13 55.732 0.2 . 1 . . . . 25 ARG CA 1 16241 1 292 . 1 1 25 25 ARG CB C 13 30.576 0.2 . 1 . . . . 25 ARG CB 1 16241 1 293 . 1 1 25 25 ARG CD C 13 43.331 0.2 . 1 . . . . 25 ARG CD 1 16241 1 294 . 1 1 25 25 ARG CG C 13 27.082 0.2 . 1 . . . . 25 ARG CG 1 16241 1 295 . 1 1 25 25 ARG N N 15 121.411 0.2 . 1 . . . . 25 ARG N 1 16241 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 16241 _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 3 '2D 1H-1H COSY' . . . 16241 1 4 '2D DQF-COSY' . . . 16241 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 . . 16241 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 . 3.229 . . 2 . . . . . . . . . . . 16241 1 2 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 3.856 . . 2 . . . . . . . . . . . 16241 1 3 3JHNHA . 1 1 5 5 ASN H H 1 . . 1 1 5 5 ASN HA H 1 . 2.440 . . 2 . . . . . . . . . . . 16241 1 4 3JHNHA . 1 1 6 6 PHE H H 1 . . 1 1 6 6 PHE HA H 1 . 2.585 . . 2 . . . . . . . . . . . 16241 1 5 3JHNHA . 1 1 7 7 TRP H H 1 . . 1 1 7 7 TRP HA H 1 . 2.440 . . 2 . . . . . . . . . . . 16241 1 6 3JHNHA . 1 1 8 8 SER H H 1 . . 1 1 8 8 SER HA H 1 . 3.058 . . 2 . . . . . . . . . . . 16241 1 7 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 3.144 . . 2 . . . . . . . . . . . 16241 1 8 3JHNHA . 1 1 10 10 LEU H H 1 . . 1 1 10 10 LEU HA H 1 . 3.575 . . 2 . . . . . . . . . . . 16241 1 9 3JHNHA . 1 1 11 11 ARG H H 1 . . 1 1 11 11 ARG HA H 1 . 3.549 . . 2 . . . . . . . . . . . 16241 1 10 3JHNHA . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS HA H 1 . 3.856 . . 2 . . . . . . . . . . . 16241 1 11 3JHNHA . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE HA H 1 . 3.300 . . 2 . . . . . . . . . . . 16241 1 12 3JHNHA . 1 1 15 15 TYR H H 1 . . 1 1 15 15 TYR HA H 1 . 3.496 . . 2 . . . . . . . . . . . 16241 1 13 3JHNHA . 1 1 18 18 GLU H H 1 . . 1 1 18 18 GLU HA H 1 . 5.493 . . 3 . . . . . . . . . . . 16241 1 14 3JHNHA . 1 1 19 19 ALA H H 1 . . 1 1 19 19 ALA HA H 1 . 4.595 . . 3 . . . . . . . . . . . 16241 1 15 3JHNHA . 1 1 21 21 ARG H H 1 . . 1 1 21 21 ARG HA H 1 . 7.003 . . 3 . . . . . . . . . . . 16241 1 16 3JHNHA . 1 1 22 22 ALA H H 1 . . 1 1 22 22 ALA HA H 1 . 6.244 . . 3 . . . . . . . . . . . 16241 1 17 3JHNHA . 1 1 23 23 ILE H H 1 . . 1 1 23 23 ILE HA H 1 . 8.355 . . 3 . . . . . . . . . . . 16241 1 18 3JHNHA . 1 1 24 24 ARG H H 1 . . 1 1 24 24 ARG HA H 1 . 7.695 . . 3 . . . . . . . . . . . 16241 1 19 3JHNHA . 1 1 25 25 ARG H H 1 . . 1 1 25 25 ARG HA H 1 . 7.471 . . 3 . . . . . . . . . . . 16241 1 stop_ save_