data_4506 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4506 _Entry.Title ; Solution structure of carnobacteriocin B2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-08 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date 2000-10-02 _Entry.Original_release_date 2000-10-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Y. Wang . . . 4506 2 M. Henz . E. . 4506 3 N. Gallagher . L.F. . 4506 4 S. Chai . . . 4506 5 L. Yan . Z. . 4506 6 A. Gibbs . C. . 4506 7 M. Stiles . E. . 4506 8 D. Wishart . S. . 4506 9 J. Vederas . C. . 4506 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4506 coupling_constants 1 4506 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 191 4506 'coupling constants' 8 4506 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-10-02 1999-10-08 original author . 4506 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4506 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20039867 _Citation.DOI . _Citation.PubMed_ID 10569926 _Citation.Full_citation . _Citation.Title ; Solution structure of carnobacteriocin B2 and implications for structure-activity relationships among type IIa bacteriocins from lactic acid bacteria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue . _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 15438 _Citation.Page_last 15447 _Citation.Year 1999 _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 Y. Wang . . . 4506 1 2 M. Henz . E. . 4506 1 3 N. Gallagher . L.F. . 4506 1 4 S. Chai . . . 4506 1 5 L. Yan . Z. . 4506 1 6 A. Gibbs . C. . 4506 1 7 M. Stiles . E. . 4506 1 8 D. Wishart . S. . 4506 1 9 J. Vederas . C. . 4506 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 4506 1 bacteriocin 4506 1 helix 4506 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CARNOBACTERIOCIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CARNOBACTERIOCIN _Assembly.Entry_ID 4506 _Assembly.ID 1 _Assembly.Name 'type IIA bacteriocin carnobacteriocin B2' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4506 1 stop_ 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 'carnobacteriocin B2' 1 $CARNOBACTERIOCIN . . . native . . . . . 4506 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide Single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4506 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1CW5 . 'A Chain A, Solution Structure Of Carnobacteriocin B2' . . . . 4506 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'carnobacteriocin B2' abbreviation 4506 1 'type IIA bacteriocin carnobacteriocin B2' system 4506 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CARNOBACTERIOCIN _Entity.Sf_category entity _Entity.Sf_framecode CARNOBACTERIOCIN _Entity.Entry_ID 4506 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'type IIA bacteriocin carnobacteriocin B2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VNYGNGVSCSKTKCSVNWGQ AFQERYTAGINSFVSGVASG AGSIGRRP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 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 PDB 1CW5 . "Solution Structure Of Carnobacteriocin B2" . . . . . 97.92 48 100.00 100.00 7.83e-24 . . . . 4506 1 2 no PDB 1RY3 . "Nmr Solution Structure Of The Precursor For Carnobacteriocin B2, An Antimicrobial Peptide From Carnobacterium Piscicola" . . . . . 95.83 64 100.00 100.00 6.70e-23 . . . . 4506 1 3 no GB AAA72431 . "carnobacteriocin B2 [Carnobacterium maltaromaticum]" . . . . . 100.00 66 100.00 100.00 5.77e-25 . . . . 4506 1 4 no GB AAB18989 . "putative carnocin CP52 [Carnobacterium maltaromaticum]" . . . . . 100.00 66 100.00 100.00 5.77e-25 . . . . 4506 1 5 no GB AAB81310 . "carnobacteriocin B2 [Carnobacterium maltaromaticum]" . . . . . 100.00 66 100.00 100.00 5.77e-25 . . . . 4506 1 6 no GB KRN88146 . "hypothetical protein IV75_GL002031 [Carnobacterium maltaromaticum]" . . . . . 100.00 66 97.92 97.92 9.30e-24 . . . . 4506 1 7 no REF WP_056998602 . "hypothetical protein [Carnobacterium maltaromaticum]" . . . . . 100.00 66 97.92 97.92 9.30e-24 . . . . 4506 1 8 no SP P38580 . "RecName: Full=Bacteriocin carnobacteriocin B2; AltName: Full=Carnocin CP52; Flags: Precursor" . . . . . 100.00 66 100.00 100.00 5.77e-25 . . . . 4506 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'type IIA bacteriocin carnobacteriocin B2' common 4506 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 . VAL . 4506 1 2 . ASN . 4506 1 3 . TYR . 4506 1 4 . GLY . 4506 1 5 . ASN . 4506 1 6 . GLY . 4506 1 7 . VAL . 4506 1 8 . SER . 4506 1 9 . CYS . 4506 1 10 . SER . 4506 1 11 . LYS . 4506 1 12 . THR . 4506 1 13 . LYS . 4506 1 14 . CYS . 4506 1 15 . SER . 4506 1 16 . VAL . 4506 1 17 . ASN . 4506 1 18 . TRP . 4506 1 19 . GLY . 4506 1 20 . GLN . 4506 1 21 . ALA . 4506 1 22 . PHE . 4506 1 23 . GLN . 4506 1 24 . GLU . 4506 1 25 . ARG . 4506 1 26 . TYR . 4506 1 27 . THR . 4506 1 28 . ALA . 4506 1 29 . GLY . 4506 1 30 . ILE . 4506 1 31 . ASN . 4506 1 32 . SER . 4506 1 33 . PHE . 4506 1 34 . VAL . 4506 1 35 . SER . 4506 1 36 . GLY . 4506 1 37 . VAL . 4506 1 38 . ALA . 4506 1 39 . SER . 4506 1 40 . GLY . 4506 1 41 . ALA . 4506 1 42 . GLY . 4506 1 43 . SER . 4506 1 44 . ILE . 4506 1 45 . GLY . 4506 1 46 . ARG . 4506 1 47 . ARG . 4506 1 48 . PRO . 4506 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 . VAL 1 1 4506 1 . ASN 2 2 4506 1 . TYR 3 3 4506 1 . GLY 4 4 4506 1 . ASN 5 5 4506 1 . GLY 6 6 4506 1 . VAL 7 7 4506 1 . SER 8 8 4506 1 . CYS 9 9 4506 1 . SER 10 10 4506 1 . LYS 11 11 4506 1 . THR 12 12 4506 1 . LYS 13 13 4506 1 . CYS 14 14 4506 1 . SER 15 15 4506 1 . VAL 16 16 4506 1 . ASN 17 17 4506 1 . TRP 18 18 4506 1 . GLY 19 19 4506 1 . GLN 20 20 4506 1 . ALA 21 21 4506 1 . PHE 22 22 4506 1 . GLN 23 23 4506 1 . GLU 24 24 4506 1 . ARG 25 25 4506 1 . TYR 26 26 4506 1 . THR 27 27 4506 1 . ALA 28 28 4506 1 . GLY 29 29 4506 1 . ILE 30 30 4506 1 . ASN 31 31 4506 1 . SER 32 32 4506 1 . PHE 33 33 4506 1 . VAL 34 34 4506 1 . SER 35 35 4506 1 . GLY 36 36 4506 1 . VAL 37 37 4506 1 . ALA 38 38 4506 1 . SER 39 39 4506 1 . GLY 40 40 4506 1 . ALA 41 41 4506 1 . GLY 42 42 4506 1 . SER 43 43 4506 1 . ILE 44 44 4506 1 . GLY 45 45 4506 1 . ARG 46 46 4506 1 . ARG 47 47 4506 1 . PRO 48 48 4506 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 4506 _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 $CARNOBACTERIOCIN . 2751 organism . 'Carnobacterium piscicola' 'Carnobacterium piscicola' . . Bacteria . Carnobacterium piscicola . . . . . . . . . . . . . . . . . . . . . 4506 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 4506 _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 $CARNOBACTERIOCIN . 'purified from natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4506 1 2 1 $CARNOBACTERIOCIN . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4506 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4506 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'type IIA bacteriocin carnobacteriocin B2' . . . 1 $CARNOBACTERIOCIN . . 5 . . mg . . . . 4506 1 2 TFE-D3 . . . . . . . 700 . . uL . . . . 4506 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4506 _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 2.8 . n/a 4506 1 temperature 298 . K 4506 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4506 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.85 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4506 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4506 _Software.ID 2 _Software.Name VNMR _Software.Version 5.1 _Software.Details VARIAN loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4506 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4506 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4506 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4506 _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 NMR_spectrometer1 Varian Unity . 500 . . . 4506 1 2 NMR_spectrometer2 Varian Inova . 600 . . . 4506 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 4506 _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 NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4506 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4506 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NMR_applied_experiment _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '2D NOESY' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4506 _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 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4506 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4506 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_1 . 4506 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 VAL HA H 1 3.68 . . 1 . . . . . . . . 4506 1 2 . 1 1 1 1 VAL HB H 1 2.07 . . 1 . . . . . . . . 4506 1 3 . 1 1 2 2 ASN HA H 1 5.03 . . 1 . . . . . . . . 4506 1 4 . 1 1 2 2 ASN HB3 H 1 2.89 . . 1 . . . . . . . . 4506 1 5 . 1 1 2 2 ASN HB2 H 1 2.73 . . 1 . . . . . . . . 4506 1 6 . 1 1 3 3 TYR HA H 1 4.60 . . 1 . . . . . . . . 4506 1 7 . 1 1 3 3 TYR HB3 H 1 3.15 . . 1 . . . . . . . . 4506 1 8 . 1 1 3 3 TYR HB2 H 1 3.05 . . 1 . . . . . . . . 4506 1 9 . 1 1 3 3 TYR HD1 H 1 7.09 . . 1 . . . . . . . . 4506 1 10 . 1 1 3 3 TYR HD2 H 1 7.09 . . 1 . . . . . . . . 4506 1 11 . 1 1 3 3 TYR HE1 H 1 6.77 . . 1 . . . . . . . . 4506 1 12 . 1 1 3 3 TYR HE2 H 1 6.77 . . 1 . . . . . . . . 4506 1 13 . 1 1 4 4 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4506 1 14 . 1 1 4 4 GLY HA2 H 1 3.87 . . 1 . . . . . . . . 4506 1 15 . 1 1 5 5 ASN HA H 1 4.71 . . 1 . . . . . . . . 4506 1 16 . 1 1 5 5 ASN HB3 H 1 3.03 . . 1 . . . . . . . . 4506 1 17 . 1 1 5 5 ASN HB2 H 1 2.82 . . 1 . . . . . . . . 4506 1 18 . 1 1 6 6 GLY HA3 H 1 4.10 . . 1 . . . . . . . . 4506 1 19 . 1 1 6 6 GLY HA2 H 1 3.79 . . 1 . . . . . . . . 4506 1 20 . 1 1 7 7 VAL HA H 1 4.16 . . 1 . . . . . . . . 4506 1 21 . 1 1 7 7 VAL HB H 1 2.21 . . 1 . . . . . . . . 4506 1 22 . 1 1 7 7 VAL HG11 H 1 1.00 . . 2 . . . . . . . . 4506 1 23 . 1 1 7 7 VAL HG12 H 1 1.00 . . 2 . . . . . . . . 4506 1 24 . 1 1 7 7 VAL HG13 H 1 1.00 . . 2 . . . . . . . . 4506 1 25 . 1 1 7 7 VAL HG21 H 1 0.98 . . 2 . . . . . . . . 4506 1 26 . 1 1 7 7 VAL HG22 H 1 0.98 . . 2 . . . . . . . . 4506 1 27 . 1 1 7 7 VAL HG23 H 1 0.98 . . 2 . . . . . . . . 4506 1 28 . 1 1 8 8 SER HA H 1 4.20 . . 1 . . . . . . . . 4506 1 29 . 1 1 8 8 SER HB3 H 1 4.04 . . 1 . . . . . . . . 4506 1 30 . 1 1 8 8 SER HB2 H 1 3.82 . . 1 . . . . . . . . 4506 1 31 . 1 1 9 9 CYS HA H 1 4.82 . . 1 . . . . . . . . 4506 1 32 . 1 1 9 9 CYS HB3 H 1 2.90 . . 1 . . . . . . . . 4506 1 33 . 1 1 9 9 CYS HB2 H 1 2.75 . . 1 . . . . . . . . 4506 1 34 . 1 1 10 10 SER HA H 1 4.56 . . 1 . . . . . . . . 4506 1 35 . 1 1 10 10 SER HB3 H 1 4.22 . . 1 . . . . . . . . 4506 1 36 . 1 1 10 10 SER HB2 H 1 3.98 . . 1 . . . . . . . . 4506 1 37 . 1 1 11 11 LYS HA H 1 4.24 . . 1 . . . . . . . . 4506 1 38 . 1 1 11 11 LYS HB3 H 1 1.99 . . 1 . . . . . . . . 4506 1 39 . 1 1 11 11 LYS HB2 H 1 1.99 . . 1 . . . . . . . . 4506 1 40 . 1 1 11 11 LYS HG3 H 1 1.52 . . 1 . . . . . . . . 4506 1 41 . 1 1 11 11 LYS HG2 H 1 1.74 . . 1 . . . . . . . . 4506 1 42 . 1 1 12 12 THR HA H 1 4.49 . . 1 . . . . . . . . 4506 1 43 . 1 1 12 12 THR HB H 1 4.34 . . 1 . . . . . . . . 4506 1 44 . 1 1 12 12 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4506 1 45 . 1 1 12 12 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4506 1 46 . 1 1 12 12 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4506 1 47 . 1 1 13 13 LYS HA H 1 4.42 . . 1 . . . . . . . . 4506 1 48 . 1 1 13 13 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 4506 1 49 . 1 1 13 13 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 4506 1 50 . 1 1 14 14 CYS HA H 1 4.80 . . 1 . . . . . . . . 4506 1 51 . 1 1 14 14 CYS HB3 H 1 3.68 . . 1 . . . . . . . . 4506 1 52 . 1 1 14 14 CYS HB2 H 1 3.00 . . 1 . . . . . . . . 4506 1 53 . 1 1 15 15 SER HA H 1 4.48 . . 1 . . . . . . . . 4506 1 54 . 1 1 15 15 SER HB3 H 1 3.92 . . 1 . . . . . . . . 4506 1 55 . 1 1 15 15 SER HB2 H 1 3.83 . . 1 . . . . . . . . 4506 1 56 . 1 1 16 16 VAL HA H 1 4.18 . . 1 . . . . . . . . 4506 1 57 . 1 1 16 16 VAL HB H 1 1.70 . . 1 . . . . . . . . 4506 1 58 . 1 1 16 16 VAL HG11 H 1 0.84 . . 2 . . . . . . . . 4506 1 59 . 1 1 16 16 VAL HG12 H 1 0.84 . . 2 . . . . . . . . 4506 1 60 . 1 1 16 16 VAL HG13 H 1 0.84 . . 2 . . . . . . . . 4506 1 61 . 1 1 16 16 VAL HG21 H 1 0.53 . . 2 . . . . . . . . 4506 1 62 . 1 1 16 16 VAL HG22 H 1 0.53 . . 2 . . . . . . . . 4506 1 63 . 1 1 16 16 VAL HG23 H 1 0.53 . . 2 . . . . . . . . 4506 1 64 . 1 1 17 17 ASN HA H 1 4.75 . . 1 . . . . . . . . 4506 1 65 . 1 1 17 17 ASN HB3 H 1 2.99 . . 1 . . . . . . . . 4506 1 66 . 1 1 17 17 ASN HB2 H 1 2.74 . . 1 . . . . . . . . 4506 1 67 . 1 1 18 18 TRP HA H 1 4.44 . . 1 . . . . . . . . 4506 1 68 . 1 1 18 18 TRP HB3 H 1 3.38 . . 1 . . . . . . . . 4506 1 69 . 1 1 18 18 TRP HB2 H 1 3.25 . . 1 . . . . . . . . 4506 1 70 . 1 1 19 19 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4506 1 71 . 1 1 19 19 GLY HA2 H 1 3.95 . . 1 . . . . . . . . 4506 1 72 . 1 1 20 20 GLN HA H 1 4.16 . . 1 . . . . . . . . 4506 1 73 . 1 1 20 20 GLN HB3 H 1 2.14 . . 1 . . . . . . . . 4506 1 74 . 1 1 20 20 GLN HB2 H 1 2.14 . . 1 . . . . . . . . 4506 1 75 . 1 1 20 20 GLN HG3 H 1 2.45 . . 1 . . . . . . . . 4506 1 76 . 1 1 20 20 GLN HG2 H 1 2.37 . . 1 . . . . . . . . 4506 1 77 . 1 1 21 21 ALA HA H 1 4.10 . . 1 . . . . . . . . 4506 1 78 . 1 1 21 21 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 4506 1 79 . 1 1 21 21 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 4506 1 80 . 1 1 21 21 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 4506 1 81 . 1 1 22 22 PHE HA H 1 4.26 . . 1 . . . . . . . . 4506 1 82 . 1 1 22 22 PHE HB3 H 1 3.21 . . 1 . . . . . . . . 4506 1 83 . 1 1 22 22 PHE HB2 H 1 3.21 . . 1 . . . . . . . . 4506 1 84 . 1 1 22 22 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 4506 1 85 . 1 1 22 22 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 4506 1 86 . 1 1 22 22 PHE HE1 H 1 7.24 . . 1 . . . . . . . . 4506 1 87 . 1 1 22 22 PHE HE2 H 1 7.24 . . 1 . . . . . . . . 4506 1 88 . 1 1 23 23 GLN HA H 1 4.03 . . 1 . . . . . . . . 4506 1 89 . 1 1 23 23 GLN HB3 H 1 2.35 . . 1 . . . . . . . . 4506 1 90 . 1 1 23 23 GLN HB2 H 1 2.28 . . 1 . . . . . . . . 4506 1 91 . 1 1 23 23 GLN HG3 H 1 2.45 . . 1 . . . . . . . . 4506 1 92 . 1 1 23 23 GLN HG2 H 1 2.37 . . 1 . . . . . . . . 4506 1 93 . 1 1 24 24 GLU HA H 1 4.03 . . 1 . . . . . . . . 4506 1 94 . 1 1 24 24 GLU HB3 H 1 2.35 . . 1 . . . . . . . . 4506 1 95 . 1 1 24 24 GLU HB2 H 1 2.28 . . 1 . . . . . . . . 4506 1 96 . 1 1 24 24 GLU HG3 H 1 2.75 . . 1 . . . . . . . . 4506 1 97 . 1 1 24 24 GLU HG2 H 1 2.52 . . 1 . . . . . . . . 4506 1 98 . 1 1 25 25 ARG HA H 1 4.04 . . 1 . . . . . . . . 4506 1 99 . 1 1 25 25 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 4506 1 100 . 1 1 25 25 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 4506 1 101 . 1 1 26 26 TYR HA H 1 4.21 . . 1 . . . . . . . . 4506 1 102 . 1 1 26 26 TYR HB3 H 1 2.97 . . 1 . . . . . . . . 4506 1 103 . 1 1 26 26 TYR HB2 H 1 2.83 . . 1 . . . . . . . . 4506 1 104 . 1 1 26 26 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 4506 1 105 . 1 1 26 26 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 4506 1 106 . 1 1 26 26 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 4506 1 107 . 1 1 26 26 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 4506 1 108 . 1 1 27 27 THR HA H 1 4.21 . . 1 . . . . . . . . 4506 1 109 . 1 1 27 27 THR HB H 1 3.91 . . 1 . . . . . . . . 4506 1 110 . 1 1 27 27 THR HG21 H 1 1.37 . . 1 . . . . . . . . 4506 1 111 . 1 1 27 27 THR HG22 H 1 1.37 . . 1 . . . . . . . . 4506 1 112 . 1 1 27 27 THR HG23 H 1 1.37 . . 1 . . . . . . . . 4506 1 113 . 1 1 28 28 ALA HA H 1 4.21 . . 1 . . . . . . . . 4506 1 114 . 1 1 28 28 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 4506 1 115 . 1 1 28 28 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 4506 1 116 . 1 1 28 28 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 4506 1 117 . 1 1 29 29 GLY HA3 H 1 3.98 . . 1 . . . . . . . . 4506 1 118 . 1 1 29 29 GLY HA2 H 1 3.87 . . 1 . . . . . . . . 4506 1 119 . 1 1 30 30 ILE HA H 1 3.95 . . 1 . . . . . . . . 4506 1 120 . 1 1 31 31 ASN HA H 1 4.50 . . 1 . . . . . . . . 4506 1 121 . 1 1 31 31 ASN HB3 H 1 2.91 . . 1 . . . . . . . . 4506 1 122 . 1 1 31 31 ASN HB2 H 1 2.76 . . 1 . . . . . . . . 4506 1 123 . 1 1 32 32 SER HA H 1 4.19 . . 1 . . . . . . . . 4506 1 124 . 1 1 32 32 SER HB3 H 1 4.04 . . 1 . . . . . . . . 4506 1 125 . 1 1 32 32 SER HB2 H 1 3.82 . . 1 . . . . . . . . 4506 1 126 . 1 1 33 33 PHE HA H 1 4.38 . . 1 . . . . . . . . 4506 1 127 . 1 1 33 33 PHE HB3 H 1 3.35 . . 1 . . . . . . . . 4506 1 128 . 1 1 33 33 PHE HB2 H 1 3.30 . . 1 . . . . . . . . 4506 1 129 . 1 1 33 33 PHE HD1 H 1 7.21 . . 1 . . . . . . . . 4506 1 130 . 1 1 33 33 PHE HD2 H 1 7.21 . . 1 . . . . . . . . 4506 1 131 . 1 1 33 33 PHE HE1 H 1 7.27 . . 1 . . . . . . . . 4506 1 132 . 1 1 33 33 PHE HE2 H 1 7.27 . . 1 . . . . . . . . 4506 1 133 . 1 1 34 34 VAL HA H 1 3.54 . . 1 . . . . . . . . 4506 1 134 . 1 1 34 34 VAL HB H 1 2.05 . . 1 . . . . . . . . 4506 1 135 . 1 1 34 34 VAL HG11 H 1 1.25 . . 2 . . . . . . . . 4506 1 136 . 1 1 34 34 VAL HG12 H 1 1.25 . . 2 . . . . . . . . 4506 1 137 . 1 1 34 34 VAL HG13 H 1 1.25 . . 2 . . . . . . . . 4506 1 138 . 1 1 34 34 VAL HG21 H 1 1.03 . . 2 . . . . . . . . 4506 1 139 . 1 1 34 34 VAL HG22 H 1 1.03 . . 2 . . . . . . . . 4506 1 140 . 1 1 34 34 VAL HG23 H 1 1.03 . . 2 . . . . . . . . 4506 1 141 . 1 1 35 35 SER HA H 1 4.19 . . 1 . . . . . . . . 4506 1 142 . 1 1 35 35 SER HB3 H 1 4.05 . . 1 . . . . . . . . 4506 1 143 . 1 1 35 35 SER HB2 H 1 3.97 . . 1 . . . . . . . . 4506 1 144 . 1 1 36 36 GLY HA3 H 1 3.94 . . 1 . . . . . . . . 4506 1 145 . 1 1 36 36 GLY HA2 H 1 3.81 . . 1 . . . . . . . . 4506 1 146 . 1 1 37 37 VAL HA H 1 3.66 . . 1 . . . . . . . . 4506 1 147 . 1 1 37 37 VAL HB H 1 2.05 . . 1 . . . . . . . . 4506 1 148 . 1 1 37 37 VAL HG11 H 1 0.89 . . 2 . . . . . . . . 4506 1 149 . 1 1 37 37 VAL HG12 H 1 0.89 . . 2 . . . . . . . . 4506 1 150 . 1 1 37 37 VAL HG13 H 1 0.89 . . 2 . . . . . . . . 4506 1 151 . 1 1 37 37 VAL HG21 H 1 0.73 . . 2 . . . . . . . . 4506 1 152 . 1 1 37 37 VAL HG22 H 1 0.73 . . 2 . . . . . . . . 4506 1 153 . 1 1 37 37 VAL HG23 H 1 0.73 . . 2 . . . . . . . . 4506 1 154 . 1 1 38 38 ALA HA H 1 4.08 . . 1 . . . . . . . . 4506 1 155 . 1 1 38 38 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 4506 1 156 . 1 1 38 38 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 4506 1 157 . 1 1 38 38 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 4506 1 158 . 1 1 39 39 SER HA H 1 4.33 . . 1 . . . . . . . . 4506 1 159 . 1 1 39 39 SER HB3 H 1 4.10 . . 1 . . . . . . . . 4506 1 160 . 1 1 39 39 SER HB2 H 1 4.03 . . 1 . . . . . . . . 4506 1 161 . 1 1 40 40 GLY HA3 H 1 4.01 . . 1 . . . . . . . . 4506 1 162 . 1 1 40 40 GLY HA2 H 1 4.01 . . 1 . . . . . . . . 4506 1 163 . 1 1 41 41 ALA HA H 1 4.12 . . 1 . . . . . . . . 4506 1 164 . 1 1 41 41 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 4506 1 165 . 1 1 41 41 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 4506 1 166 . 1 1 41 41 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 4506 1 167 . 1 1 42 42 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4506 1 168 . 1 1 42 42 GLY HA2 H 1 3.85 . . 1 . . . . . . . . 4506 1 169 . 1 1 43 43 SER HA H 1 4.41 . . 1 . . . . . . . . 4506 1 170 . 1 1 43 43 SER HB3 H 1 4.04 . . 1 . . . . . . . . 4506 1 171 . 1 1 43 43 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4506 1 172 . 1 1 44 44 ILE HA H 1 4.01 . . 1 . . . . . . . . 4506 1 173 . 1 1 45 45 GLY HA3 H 1 4.00 . . 1 . . . . . . . . 4506 1 174 . 1 1 45 45 GLY HA2 H 1 3.92 . . 1 . . . . . . . . 4506 1 175 . 1 1 46 46 ARG HA H 1 4.43 . . 1 . . . . . . . . 4506 1 176 . 1 1 46 46 ARG HB3 H 1 1.94 . . 1 . . . . . . . . 4506 1 177 . 1 1 46 46 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4506 1 178 . 1 1 46 46 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4506 1 179 . 1 1 46 46 ARG HG2 H 1 1.63 . . 1 . . . . . . . . 4506 1 180 . 1 1 47 47 ARG HA H 1 4.47 . . 1 . . . . . . . . 4506 1 181 . 1 1 47 47 ARG HB3 H 1 1.93 . . 1 . . . . . . . . 4506 1 182 . 1 1 47 47 ARG HB2 H 1 1.93 . . 1 . . . . . . . . 4506 1 183 . 1 1 47 47 ARG HG3 H 1 1.79 . . 1 . . . . . . . . 4506 1 184 . 1 1 47 47 ARG HG2 H 1 1.73 . . 1 . . . . . . . . 4506 1 185 . 1 1 48 48 PRO HA H 1 4.47 . . 1 . . . . . . . . 4506 1 186 . 1 1 48 48 PRO HB3 H 1 2.31 . . 1 . . . . . . . . 4506 1 187 . 1 1 48 48 PRO HB2 H 1 2.05 . . 1 . . . . . . . . 4506 1 188 . 1 1 48 48 PRO HG3 H 1 2.09 . . 1 . . . . . . . . 4506 1 189 . 1 1 48 48 PRO HG2 H 1 2.09 . . 1 . . . . . . . . 4506 1 190 . 1 1 48 48 PRO HD3 H 1 3.78 . . 1 . . . . . . . . 4506 1 191 . 1 1 48 48 PRO HD2 H 1 3.64 . . 1 . . . . . . . . 4506 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_CARNOBACTERIOCIN _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_CARNOBACTERIOCIN _Coupling_constant_list.Entry_ID 4506 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_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 . . 1 $sample_1 . 4506 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 ASN H . . . . 1 1 2 2 ASN HA . . . 6.7 . . 1.0 . . . . . . . . . . . 4506 1 2 3JHNHA . 1 1 3 3 TYR H . . . . 1 1 3 3 TYR HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4506 1 3 3JHNHA . 1 1 5 5 ASN H . . . . 1 1 5 5 ASN HA . . . 6.5 . . 1.0 . . . . . . . . . . . 4506 1 4 3JHNHA . 1 1 7 7 VAL H . . . . 1 1 7 7 VAL HA . . . 8.0 . . 1.0 . . . . . . . . . . . 4506 1 5 3JHNHA . 1 1 11 11 LYS H . . . . 1 1 11 11 LYS HA . . . 6.5 . . 1.0 . . . . . . . . . . . 4506 1 6 3JHNHA . 1 1 12 12 THR H . . . . 1 1 12 12 THR HA . . . 8.0 . . 1.0 . . . . . . . . . . . 4506 1 7 3JHNHA . 1 1 13 13 LYS H . . . . 1 1 13 13 LYS HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4506 1 8 3JHNHA . 1 1 16 16 VAL H . . . . 1 1 16 16 VAL HA . . . 6.3 . . 1.0 . . . . . . . . . . . 4506 1 stop_ save_