data_5727 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5727 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for H31A Brazzein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-10 _Entry.Accession_date 2003-03-10 _Entry.Last_release_date 2003-09-15 _Entry.Original_release_date 2003-09-15 _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 Fariba Assadi-Porter . M. . 5727 2 Frits Abilgaard . . . 5727 3 Heike Blad . . . 5727 4 John Markley . L. . 5727 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5727 coupling_constants 1 5727 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 5727 '15N chemical shifts' 50 5727 '1H chemical shifts' 50 5727 'coupling constants' 17 5727 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 . . 2003-09-15 2003-03-10 original author . 5727 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5723 'wt brazzein' 5727 BMRB 5724 'R43A brazzein' 5727 BMRB 5725 'Ala2ins brazzein' 5727 BMRB 5726 'D50A brazzein' 5727 BMRB 5728 'R33A brazzein' 5727 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5727 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22791616 _Citation.DOI . _Citation.PubMed_ID 12732626 _Citation.Full_citation . _Citation.Title ; Correlation of the Sweetness of Variants of the Protein Brazzein with Patterns of Hydrogen Bonds Detected by NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 33 _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 31331 _Citation.Page_last 31339 _Citation.Year 2003 _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 Fariba Assadi-Porter . M. . 5727 1 2 Frits Abilgaard . . . 5727 1 3 Heike Blad . . . 5727 1 4 John Markley . L. . 5727 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dynamics 5727 1 flexibility 5727 1 'hydrogen bond' 5727 1 J-coupling 5727 1 'proteinase inhibitor' 5727 1 rigidity 5727 1 'sweet protein' 5727 1 taste 5727 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_brazzein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_brazzein _Assembly.Entry_ID 5727 _Assembly.ID 1 _Assembly.Name His31Ala-brazzein _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 'not reported' _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 5727 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 His31Ala-brazzein 1 $brazzein . . . native . . . . . 5727 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID brazzein abbreviation 5727 1 His31Ala-brazzein system 5727 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_brazzein _Entity.Sf_category entity _Entity.Sf_framecode brazzein _Entity.Entry_ID 5727 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name brazzein _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 ; DKCKKVYENYPVSKCQLANQ CNYDCKLDKAARSGECFYDE KRNLQCICDYCEY ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 16215 . wt-brazzein . . . . . 100.00 53 98.11 98.11 3.14e-27 . . . . 5727 1 2 no BMRB 18710 . entity . . . . . 100.00 53 98.11 98.11 3.14e-27 . . . . 5727 1 3 no BMRB 4067 . brazzein . . . . . 100.00 54 98.11 98.11 3.21e-27 . . . . 5727 1 4 no BMRB 5295 . brazzein . . . . . 100.00 53 98.11 98.11 3.14e-27 . . . . 5727 1 5 no BMRB 5723 . brazzein . . . . . 100.00 53 98.11 98.11 3.14e-27 . . . . 5727 1 6 no BMRB 5725 . brazzein . . . . . 100.00 54 98.11 98.11 2.85e-27 . . . . 5727 1 7 no PDB 1BRZ . "Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures" . . . . . 98.11 54 98.08 98.08 1.84e-26 . . . . 5727 1 8 no PDB 2BRZ . "Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure" . . . . . 98.11 54 98.08 98.08 1.84e-26 . . . . 5727 1 9 no PDB 2KGQ . "Refined Solution Structure Of Des-pyro Glu Brazzein" . . . . . 98.11 53 98.08 98.08 1.80e-26 . . . . 5727 1 10 no PDB 2LY5 . "Refined Solution Structure Of Recombinant Brazzein" . . . . . 98.11 53 98.08 98.08 1.80e-26 . . . . 5727 1 11 no PDB 2LY6 . "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" . . . . . 98.11 53 98.08 98.08 1.80e-26 . . . . 5727 1 12 no PDB 4HE7 . "Crystal Structure Of Brazzein" . . . . . 100.00 54 98.11 98.11 3.21e-27 . . . . 5727 1 13 no GB ACK76425 . "brazzein [synthetic construct]" . . . . . 100.00 54 98.11 98.11 2.94e-27 . . . . 5727 1 14 no GB AGM38242 . "brazzein [synthetic construct]" . . . . . 100.00 54 98.11 98.11 2.56e-27 . . . . 5727 1 15 no SP P56552 . "RecName: Full=Defensin-like protein; AltName: Full=Brazzein [Pentadiplandra brazzeana]" . . . . . 100.00 54 98.11 98.11 2.94e-27 . . . . 5727 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID brazzein common 5727 1 bz abbreviation 5727 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 2 ASP . 5727 1 2 3 LYS . 5727 1 3 4 CYS . 5727 1 4 5 LYS . 5727 1 5 6 LYS . 5727 1 6 7 VAL . 5727 1 7 8 TYR . 5727 1 8 9 GLU . 5727 1 9 10 ASN . 5727 1 10 11 TYR . 5727 1 11 12 PRO . 5727 1 12 13 VAL . 5727 1 13 14 SER . 5727 1 14 15 LYS . 5727 1 15 16 CYS . 5727 1 16 17 GLN . 5727 1 17 18 LEU . 5727 1 18 19 ALA . 5727 1 19 20 ASN . 5727 1 20 21 GLN . 5727 1 21 22 CYS . 5727 1 22 23 ASN . 5727 1 23 24 TYR . 5727 1 24 25 ASP . 5727 1 25 26 CYS . 5727 1 26 27 LYS . 5727 1 27 28 LEU . 5727 1 28 29 ASP . 5727 1 29 30 LYS . 5727 1 30 31 ALA . 5727 1 31 32 ALA . 5727 1 32 33 ARG . 5727 1 33 34 SER . 5727 1 34 35 GLY . 5727 1 35 36 GLU . 5727 1 36 37 CYS . 5727 1 37 38 PHE . 5727 1 38 39 TYR . 5727 1 39 40 ASP . 5727 1 40 41 GLU . 5727 1 41 42 LYS . 5727 1 42 43 ARG . 5727 1 43 44 ASN . 5727 1 44 45 LEU . 5727 1 45 46 GLN . 5727 1 46 47 CYS . 5727 1 47 48 ILE . 5727 1 48 49 CYS . 5727 1 49 50 ASP . 5727 1 50 51 TYR . 5727 1 51 52 CYS . 5727 1 52 53 GLU . 5727 1 53 54 TYR . 5727 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 . ASP 1 1 5727 1 . LYS 2 2 5727 1 . CYS 3 3 5727 1 . LYS 4 4 5727 1 . LYS 5 5 5727 1 . VAL 6 6 5727 1 . TYR 7 7 5727 1 . GLU 8 8 5727 1 . ASN 9 9 5727 1 . TYR 10 10 5727 1 . PRO 11 11 5727 1 . VAL 12 12 5727 1 . SER 13 13 5727 1 . LYS 14 14 5727 1 . CYS 15 15 5727 1 . GLN 16 16 5727 1 . LEU 17 17 5727 1 . ALA 18 18 5727 1 . ASN 19 19 5727 1 . GLN 20 20 5727 1 . CYS 21 21 5727 1 . ASN 22 22 5727 1 . TYR 23 23 5727 1 . ASP 24 24 5727 1 . CYS 25 25 5727 1 . LYS 26 26 5727 1 . LEU 27 27 5727 1 . ASP 28 28 5727 1 . LYS 29 29 5727 1 . ALA 30 30 5727 1 . ALA 31 31 5727 1 . ARG 32 32 5727 1 . SER 33 33 5727 1 . GLY 34 34 5727 1 . GLU 35 35 5727 1 . CYS 36 36 5727 1 . PHE 37 37 5727 1 . TYR 38 38 5727 1 . ASP 39 39 5727 1 . GLU 40 40 5727 1 . LYS 41 41 5727 1 . ARG 42 42 5727 1 . ASN 43 43 5727 1 . LEU 44 44 5727 1 . GLN 45 45 5727 1 . CYS 46 46 5727 1 . ILE 47 47 5727 1 . CYS 48 48 5727 1 . ASP 49 49 5727 1 . TYR 50 50 5727 1 . CYS 51 51 5727 1 . GLU 52 52 5727 1 . TYR 53 53 5727 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 5727 _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 $brazzein . 562 . . 'Escherichia coli' 'Escherichia coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 5727 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 5727 _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 $brazzein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5727 _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 brazzein '[U-100% 13C; U-100% 15N]' . . 1 $brazzein . . . 2.0 4.0 mM . . . . 5727 1 2 2,2-dimethyl-2-silapentane-5-sulfonate . . . . . . . 0.1 . . mM . . . . 5727 1 3 'sodium azide' . . . . . . . 1 . . mM . . . . 5727 1 4 'succinic acid' [U-2H] . . . . . . 2 . . mM . . . . 5727 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5727 _Sample.ID 2 _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 brazzein '[U-100% 15N]' . . 1 $brazzein . . 2.0 . . mM . . . . 5727 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5727 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 5727 1 pH 5.2 0.2 na 5727 1 temperature 310 1 K 5727 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5727 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5727 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5727 _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_spectrometer_1 Bruker DMX . 600 . . . 5727 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 5727 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 5727 _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 15N-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 2 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 3 HNCOCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 4 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 5 '1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 6 '1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 7 'long range HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5727 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-HSQC _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCO _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCOCA _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCA _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 . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-1H-15N TOCSY' _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 . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-1H-15N NOESY' _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 . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5727 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'long range HNCO' _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5727 _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 0.0 . indirect 0.251449530 . . . . . . . . . 5727 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5727 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5727 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_bz_cs_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode bz_cs_1 _Assigned_chem_shift_list.Entry_ID 5727 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 15N-HSQC 1 $sample_1 . 5727 1 2 HNCO 1 $sample_1 . 5727 1 3 HNCOCA 1 $sample_1 . 5727 1 4 HNCA 1 $sample_1 . 5727 1 5 '1H-1H-15N TOCSY' 1 $sample_1 . 5727 1 6 '1H-1H-15N NOESY' 1 $sample_1 . 5727 1 7 'long range HNCO' 1 $sample_1 . 5727 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 3 3 CYS N N 15 117.0 . . 1 . . . . . . . . 5727 1 2 . 1 1 3 3 CYS H H 1 8.45 . . 1 . . . . . . . . 5727 1 3 . 1 1 3 3 CYS C C 13 174.4 . . 1 . . . . . . . . 5727 1 4 . 1 1 4 4 LYS N N 15 118.7 . . 1 . . . . . . . . 5727 1 5 . 1 1 4 4 LYS H H 1 8.0 . . 1 . . . . . . . . 5727 1 6 . 1 1 4 4 LYS C C 13 176.5 . . 1 . . . . . . . . 5727 1 7 . 1 1 5 5 LYS N N 15 121.4 . . 1 . . . . . . . . 5727 1 8 . 1 1 5 5 LYS H H 1 9.01 . . 1 . . . . . . . . 5727 1 9 . 1 1 5 5 LYS C C 13 176.8 . . 1 . . . . . . . . 5727 1 10 . 1 1 6 6 VAL N N 15 127.4 . . 1 . . . . . . . . 5727 1 11 . 1 1 6 6 VAL H H 1 8.74 . . 1 . . . . . . . . 5727 1 12 . 1 1 6 6 VAL C C 13 175.2 . . 1 . . . . . . . . 5727 1 13 . 1 1 7 7 TYR N N 15 130.2 . . 1 . . . . . . . . 5727 1 14 . 1 1 7 7 TYR H H 1 9.22 . . 1 . . . . . . . . 5727 1 15 . 1 1 7 7 TYR C C 13 175.1 . . 1 . . . . . . . . 5727 1 16 . 1 1 8 8 GLU N N 15 130.8 . . 1 . . . . . . . . 5727 1 17 . 1 1 8 8 GLU H H 1 8.85 . . 1 . . . . . . . . 5727 1 18 . 1 1 8 8 GLU C C 13 177.0 . . 1 . . . . . . . . 5727 1 19 . 1 1 9 9 ASN N N 15 116.3 . . 1 . . . . . . . . 5727 1 20 . 1 1 9 9 ASN H H 1 9.25 . . 1 . . . . . . . . 5727 1 21 . 1 1 9 9 ASN C C 13 174.5 . . 1 . . . . . . . . 5727 1 22 . 1 1 10 10 TYR N N 15 122.6 . . 1 . . . . . . . . 5727 1 23 . 1 1 10 10 TYR H H 1 7.51 . . 1 . . . . . . . . 5727 1 24 . 1 1 11 11 PRO C C 13 177.0 . . 1 . . . . . . . . 5727 1 25 . 1 1 12 12 VAL N N 15 124.0 . . 1 . . . . . . . . 5727 1 26 . 1 1 12 12 VAL H H 1 8.05 . . 1 . . . . . . . . 5727 1 27 . 1 1 12 12 VAL C C 13 178.6 . . 1 . . . . . . . . 5727 1 28 . 1 1 13 13 SER N N 15 117.5 . . 1 . . . . . . . . 5727 1 29 . 1 1 13 13 SER H H 1 8.37 . . 1 . . . . . . . . 5727 1 30 . 1 1 13 13 SER C C 13 177.8 . . 1 . . . . . . . . 5727 1 31 . 1 1 14 14 LYS N N 15 121.4 . . 1 . . . . . . . . 5727 1 32 . 1 1 14 14 LYS H H 1 7.87 . . 1 . . . . . . . . 5727 1 33 . 1 1 14 14 LYS C C 13 178.9 . . 1 . . . . . . . . 5727 1 34 . 1 1 15 15 CYS N N 15 115.8 . . 1 . . . . . . . . 5727 1 35 . 1 1 15 15 CYS H H 1 7.85 . . 1 . . . . . . . . 5727 1 36 . 1 1 15 15 CYS C C 13 175.9 . . 1 . . . . . . . . 5727 1 37 . 1 1 16 16 GLN N N 15 115.6 . . 1 . . . . . . . . 5727 1 38 . 1 1 16 16 GLN H H 1 7.36 . . 1 . . . . . . . . 5727 1 39 . 1 1 16 16 GLN C C 13 175.4 . . 1 . . . . . . . . 5727 1 40 . 1 1 17 17 LEU N N 15 121.3 . . 1 . . . . . . . . 5727 1 41 . 1 1 17 17 LEU H H 1 7.30 . . 1 . . . . . . . . 5727 1 42 . 1 1 17 17 LEU C C 13 176.4 . . 1 . . . . . . . . 5727 1 43 . 1 1 18 18 ALA N N 15 127.9 . . 1 . . . . . . . . 5727 1 44 . 1 1 18 18 ALA H H 1 8.52 . . 1 . . . . . . . . 5727 1 45 . 1 1 18 18 ALA C C 13 179.0 . . 1 . . . . . . . . 5727 1 46 . 1 1 19 19 ASN N N 15 116.2 . . 1 . . . . . . . . 5727 1 47 . 1 1 19 19 ASN H H 1 9.06 . . 1 . . . . . . . . 5727 1 48 . 1 1 19 19 ASN C C 13 175.1 . . 1 . . . . . . . . 5727 1 49 . 1 1 20 20 GLN N N 15 123.1 . . 1 . . . . . . . . 5727 1 50 . 1 1 20 20 GLN H H 1 7.67 . . 1 . . . . . . . . 5727 1 51 . 1 1 20 20 GLN C C 13 176.5 . . 1 . . . . . . . . 5727 1 52 . 1 1 21 21 CYS N N 15 119.3 . . 1 . . . . . . . . 5727 1 53 . 1 1 21 21 CYS H H 1 8.43 . . 1 . . . . . . . . 5727 1 54 . 1 1 21 21 CYS C C 13 176.1 . . 1 . . . . . . . . 5727 1 55 . 1 1 22 22 ASN N N 15 118.9 . . 1 . . . . . . . . 5727 1 56 . 1 1 22 22 ASN H H 1 7.91 . . 1 . . . . . . . . 5727 1 57 . 1 1 22 22 ASN C C 13 175.8 . . 1 . . . . . . . . 5727 1 58 . 1 1 23 23 TYR N N 15 118.1 . . 1 . . . . . . . . 5727 1 59 . 1 1 23 23 TYR H H 1 8.11 . . 1 . . . . . . . . 5727 1 60 . 1 1 23 23 TYR C C 13 177.6 . . 1 . . . . . . . . 5727 1 61 . 1 1 24 24 ASP N N 15 119.9 . . 1 . . . . . . . . 5727 1 62 . 1 1 24 24 ASP H H 1 9.06 . . 1 . . . . . . . . 5727 1 63 . 1 1 24 24 ASP C C 13 179.8 . . 1 . . . . . . . . 5727 1 64 . 1 1 25 25 CYS N N 15 120.3 . . 1 . . . . . . . . 5727 1 65 . 1 1 25 25 CYS H H 1 9.24 . . 1 . . . . . . . . 5727 1 66 . 1 1 25 25 CYS C C 13 177.8 . . 1 . . . . . . . . 5727 1 67 . 1 1 26 26 LYS N N 15 119.5 . . 1 . . . . . . . . 5727 1 68 . 1 1 26 26 LYS H H 1 7.64 . . 1 . . . . . . . . 5727 1 69 . 1 1 26 26 LYS C C 13 179.0 . . 1 . . . . . . . . 5727 1 70 . 1 1 27 27 LEU N N 15 119.4 . . 1 . . . . . . . . 5727 1 71 . 1 1 27 27 LEU H H 1 8.23 . . 1 . . . . . . . . 5727 1 72 . 1 1 27 27 LEU C C 13 178.7 . . 1 . . . . . . . . 5727 1 73 . 1 1 28 28 ASP N N 15 117.7 . . 1 . . . . . . . . 5727 1 74 . 1 1 28 28 ASP H H 1 9.10 . . 1 . . . . . . . . 5727 1 75 . 1 1 28 28 ASP C C 13 178.6 . . 1 . . . . . . . . 5727 1 76 . 1 1 29 29 LYS N N 15 113.4 . . 1 . . . . . . . . 5727 1 77 . 1 1 29 29 LYS H H 1 6.80 . . 1 . . . . . . . . 5727 1 78 . 1 1 29 29 LYS C C 13 176.5 . . 1 . . . . . . . . 5727 1 79 . 1 1 30 30 ALA N N 15 120.1 . . 1 . . . . . . . . 5727 1 80 . 1 1 30 30 ALA H H 1 7.40 . . 1 . . . . . . . . 5727 1 81 . 1 1 30 30 ALA C C 13 175.3 . . 1 . . . . . . . . 5727 1 82 . 1 1 31 31 ALA N N 15 119.0 . . 1 . . . . . . . . 5727 1 83 . 1 1 31 31 ALA H H 1 7.60 . . 1 . . . . . . . . 5727 1 84 . 1 1 31 31 ALA C C 13 175.08 . . 1 . . . . . . . . 5727 1 85 . 1 1 32 32 ARG N N 15 116.6 . . 1 . . . . . . . . 5727 1 86 . 1 1 32 32 ARG H H 1 8.20 . . 1 . . . . . . . . 5727 1 87 . 1 1 32 32 ARG C C 13 177.3 . . 1 . . . . . . . . 5727 1 88 . 1 1 33 33 SER N N 15 109.4 . . 1 . . . . . . . . 5727 1 89 . 1 1 33 33 SER H H 1 7.99 . . 1 . . . . . . . . 5727 1 90 . 1 1 33 33 SER C C 13 173.1 . . 1 . . . . . . . . 5727 1 91 . 1 1 34 34 GLY N N 15 107.6 . . 1 . . . . . . . . 5727 1 92 . 1 1 34 34 GLY H H 1 8.60 . . 1 . . . . . . . . 5727 1 93 . 1 1 34 34 GLY C C 13 169.0 . . 1 . . . . . . . . 5727 1 94 . 1 1 35 35 GLU N N 15 119.0 . . 1 . . . . . . . . 5727 1 95 . 1 1 35 35 GLU H H 1 8.27 . . 1 . . . . . . . . 5727 1 96 . 1 1 35 35 GLU C C 13 174.3 . . 1 . . . . . . . . 5727 1 97 . 1 1 36 36 CYS N N 15 120.6 . . 1 . . . . . . . . 5727 1 98 . 1 1 36 36 CYS H H 1 8.75 . . 1 . . . . . . . . 5727 1 99 . 1 1 36 36 CYS C C 13 174.4 . . 1 . . . . . . . . 5727 1 100 . 1 1 37 37 PHE N N 15 121.1 . . 1 . . . . . . . . 5727 1 101 . 1 1 37 37 PHE H H 1 9.04 . . 1 . . . . . . . . 5727 1 102 . 1 1 37 37 PHE C C 13 175.1 . . 1 . . . . . . . . 5727 1 103 . 1 1 38 38 TYR N N 15 121.7 . . 1 . . . . . . . . 5727 1 104 . 1 1 38 38 TYR H H 1 8.62 . . 1 . . . . . . . . 5727 1 105 . 1 1 38 38 TYR C C 13 176.9 . . 1 . . . . . . . . 5727 1 106 . 1 1 39 39 ASP N N 15 123.3 . . 1 . . . . . . . . 5727 1 107 . 1 1 39 39 ASP H H 1 8.59 . . 1 . . . . . . . . 5727 1 108 . 1 1 39 39 ASP C C 13 178.9 . . 1 . . . . . . . . 5727 1 109 . 1 1 40 40 GLU N N 15 118.1 . . 1 . . . . . . . . 5727 1 110 . 1 1 40 40 GLU H H 1 9.05 . . 1 . . . . . . . . 5727 1 111 . 1 1 40 40 GLU C C 13 177.5 . . 1 . . . . . . . . 5727 1 112 . 1 1 41 41 LYS N N 15 120.2 . . 1 . . . . . . . . 5727 1 113 . 1 1 41 41 LYS H H 1 8.14 . . 1 . . . . . . . . 5727 1 114 . 1 1 41 41 LYS C C 13 175.4 . . 1 . . . . . . . . 5727 1 115 . 1 1 42 42 ARG N N 15 113.6 . . 1 . . . . . . . . 5727 1 116 . 1 1 42 42 ARG H H 1 8.30 . . 1 . . . . . . . . 5727 1 117 . 1 1 42 42 ARG C C 13 175.2 . . 1 . . . . . . . . 5727 1 118 . 1 1 43 43 ASN N N 15 118.3 . . 1 . . . . . . . . 5727 1 119 . 1 1 43 43 ASN H H 1 8.73 . . 1 . . . . . . . . 5727 1 120 . 1 1 43 43 ASN C C 13 175.2 . . 1 . . . . . . . . 5727 1 121 . 1 1 44 44 LEU N N 15 126.1 . . 1 . . . . . . . . 5727 1 122 . 1 1 44 44 LEU H H 1 8.45 . . 1 . . . . . . . . 5727 1 123 . 1 1 44 44 LEU C C 13 175.8 . . 1 . . . . . . . . 5727 1 124 . 1 1 45 45 GLN N N 15 120.7 . . 1 . . . . . . . . 5727 1 125 . 1 1 45 45 GLN H H 1 8.46 . . 1 . . . . . . . . 5727 1 126 . 1 1 45 45 GLN C C 13 174.7 . . 1 . . . . . . . . 5727 1 127 . 1 1 46 46 CYS N N 15 122.2 . . 1 . . . . . . . . 5727 1 128 . 1 1 46 46 CYS H H 1 9.17 . . 1 . . . . . . . . 5727 1 129 . 1 1 46 46 CYS C C 13 172.1 . . 1 . . . . . . . . 5727 1 130 . 1 1 47 47 ILE N N 15 129.4 . . 1 . . . . . . . . 5727 1 131 . 1 1 47 47 ILE H H 1 8.73 . . 1 . . . . . . . . 5727 1 132 . 1 1 47 47 ILE C C 13 175.7 . . 1 . . . . . . . . 5727 1 133 . 1 1 48 48 CYS N N 15 126.5 . . 1 . . . . . . . . 5727 1 134 . 1 1 48 48 CYS H H 1 8.60 . . 1 . . . . . . . . 5727 1 135 . 1 1 48 48 CYS C C 13 173.1 . . 1 . . . . . . . . 5727 1 136 . 1 1 49 49 ASP N N 15 122.8 . . 1 . . . . . . . . 5727 1 137 . 1 1 49 49 ASP H H 1 8.83 . . 1 . . . . . . . . 5727 1 138 . 1 1 49 49 ASP C C 13 176.4 . . 1 . . . . . . . . 5727 1 139 . 1 1 50 50 TYR N N 15 125.2 . . 1 . . . . . . . . 5727 1 140 . 1 1 50 50 TYR H H 1 9.64 . . 1 . . . . . . . . 5727 1 141 . 1 1 50 50 TYR C C 13 175.6 . . 1 . . . . . . . . 5727 1 142 . 1 1 51 51 CYS N N 15 120.6 . . 1 . . . . . . . . 5727 1 143 . 1 1 51 51 CYS H H 1 9.56 . . 1 . . . . . . . . 5727 1 144 . 1 1 51 51 CYS C C 13 173.0 . . 1 . . . . . . . . 5727 1 145 . 1 1 52 52 GLU N N 15 121.3 . . 1 . . . . . . . . 5727 1 146 . 1 1 52 52 GLU H H 1 8.35 . . 1 . . . . . . . . 5727 1 147 . 1 1 52 52 GLU C C 13 174.6 . . 1 . . . . . . . . 5727 1 148 . 1 1 53 53 TYR N N 15 125.6 . . 1 . . . . . . . . 5727 1 149 . 1 1 53 53 TYR H H 1 7.65 . . 1 . . . . . . . . 5727 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 5727 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 750 _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 . 5727 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 3HJNiCj . 1 1 5 5 LYS N N 15 . . 1 1 48 48 CYS C C 13 . 2.89 . . 0.04 . . . . . . . . . . . 5727 1 2 3HJNiCj . 1 1 7 7 TYR N N 15 . . 1 1 46 46 CYS C C 13 . 2.83 . . 0.03 . . . . . . . . . . . 5727 1 3 3HJNiCj . 1 1 23 23 TYR N N 15 . . 1 1 19 19 ASN C C 13 . 2.98 . . 0.05 . . . . . . . . . . . 5727 1 4 3HJNiCj . 1 1 24 24 ASP N N 15 . . 1 1 20 20 GLN C C 13 . 2.89 . . 0.04 . . . . . . . . . . . 5727 1 5 3HJNiCj . 1 1 25 25 CYS N N 15 . . 1 1 21 21 CYS C C 13 . 2.81 . . 0.03 . . . . . . . . . . . 5727 1 6 3HJNiCj . 1 1 26 26 LYS N N 15 . . 1 1 22 22 ASN C C 13 . 3.00 . . 0.07 . . . . . . . . . . . 5727 1 7 3HJNiCj . 1 1 27 27 LEU N N 15 . . 1 1 23 23 TYR C C 13 . 2.98 . . 0.05 . . . . . . . . . . . 5727 1 8 3HJNiCj . 1 1 28 28 ASP N N 15 . . 1 1 24 24 ASP C C 13 . 2.88 . . 0.04 . . . . . . . . . . . 5727 1 9 3HJNiCj . 1 1 32 32 ARG N N 15 . . 1 1 49 49 ASP C C 13 . 3.00 . . 0.06 . . . . . . . . . . . 5727 1 10 3HJNiCj . 1 1 35 35 GLU N N 15 . . 1 1 47 47 ILE C C 13 . 3.06 . . 0.09 . . . . . . . . . . . 5727 1 11 3HJNiCj . 1 1 37 37 PHE N N 15 . . 1 1 45 45 GLN C C 13 . 2.89 . . 0.05 . . . . . . . . . . . 5727 1 12 3HJNiCj . 1 1 39 39 ASP N N 15 . . 1 1 43 43 ASN C C 13 . 2.91 . . 0.05 . . . . . . . . . . . 5727 1 13 3HJNiCj . 1 1 45 45 GLN N N 15 . . 1 1 37 37 PHE C C 13 . 2.91 . . 0.04 . . . . . . . . . . . 5727 1 14 3HJNiCj . 1 1 47 47 ILE N N 15 . . 1 1 35 35 GLU C C 13 . 2.94 . . 0.05 . . . . . . . . . . . 5727 1 15 3HJNiCj . 1 1 48 48 CYS N N 15 . . 1 1 5 5 LYS C C 13 . 2.92 . . 0.05 . . . . . . . . . . . 5727 1 16 3HJNiCj . 1 1 49 49 ASP N N 15 . . 1 1 33 33 SER C C 13 . 2.92 . . 0.05 . . . . . . . . . . . 5727 1 17 3HJNiCj . 1 1 50 50 TYR N N 15 . . 1 1 3 3 CYS C C 13 . 2.98 . . 0.04 . . . . . . . . . . . 5727 1 stop_ save_