data_6017 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6017 _Entry.Title ; Study on structure-activity relationship of S100C/A11 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-19 _Entry.Accession_date 2003-11-21 _Entry.Last_release_date 2004-06-25 _Entry.Original_release_date 2004-06-25 _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 Takahide Kouno . . . 6017 2 Mineyuki Mizuguchi . . . 6017 3 Masakiyo Sakaguchi . . . 6017 4 Eiichi Makino . . . 6017 5 Nam-ho Huh . . . 6017 6 Keiichi Kawano . . . 6017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 121 6017 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 . . 2004-06-25 2003-11-19 original author . 6017 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6018 'phosphorylated S100C/A11 fragment' 6017 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6017 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Study on structure-activity relationship of S100C/A11 protein' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year 2004 _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 Takahide Kouno . . . 6017 1 2 Mineyuki Mizuguchi . . . 6017 1 3 Masakiyo Sakaguchi . . . 6017 1 4 Eiichi Makino . . . 6017 1 5 Nam-ho Huh . . . 6017 1 6 Keiichi Kawano . . . 6017 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_S100C_A11 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_S100C_A11 _Assembly.Entry_ID 6017 _Assembly.ID 1 _Assembly.Name 'S100C/A11 fragment' _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 free' _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 6017 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 S100C/A11 1 $S100C-A11 . . . native . . . . . 6017 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID S100C/A11 abbreviation 6017 1 'S100C/A11 fragment' system 6017 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100C-A11 _Entity.Sf_category entity _Entity.Sf_framecode S100C-A11 _Entity.Entry_ID 6017 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100C-A11 _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 MAKISSPTETERCIESLIA _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 18425 . S100A11 . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 2 no PDB 1V4Z . "Solution Structure Of The N-Terminal Fragment Of S100cA11 Protein" . . . . . 100.00 19 100.00 100.00 8.06e-03 . . . . 6017 1 3 no PDB 2LUC . "Solution Structure Of Human S100 Calcium-binding Protein A11" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 4 no DBJ BAA07597 . "calgizzarin [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 5 no DBJ BAA08354 . "human S100C protein [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 6 no DBJ BAA23325 . "calcium binding protein [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 7 no DBJ BAG73698 . "S100 calcium binding protein A11 [synthetic construct]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 8 no EMBL CAA56492 . "MLN 70, S100 C [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 9 no GB AAH01410 . "S100 calcium binding protein A11 [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 10 no GB AAH14354 . "S100 calcium binding protein A11 [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 11 no GB AAP36737 . "Homo sapiens S100 calcium binding protein A11 (calgizzarin) [synthetic construct]" . . . . . 100.00 106 100.00 100.00 5.13e-03 . . . . 6017 1 12 no GB AAP88914 . "S100 calcium binding protein A11 (calgizzarin) [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 13 no GB AAX32121 . "S100 calcium binding protein A11 [synthetic construct]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 14 no REF NP_005611 . "protein S100-A11 [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 15 no REF XP_002746592 . "PREDICTED: protein S100-A11 [Callithrix jacchus]" . . . . . 100.00 105 100.00 100.00 2.96e-03 . . . . 6017 1 16 no REF XP_002810252 . "PREDICTED: protein S100-A11 [Pongo abelii]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 17 no REF XP_003259306 . "PREDICTED: protein S100-A11 isoform 1 [Nomascus leucogenys]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 18 no REF XP_003339045 . "PREDICTED: protein S100-A11 [Pan troglodytes]" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 19 no SP P31949 . "RecName: Full=Protein S100-A11; AltName: Full=Calgizzarin; AltName: Full=Metastatic lymph node gene 70 protein; Short=MLN 70; A" . . . . . 100.00 105 100.00 100.00 5.54e-03 . . . . 6017 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID S100C/A11 abbreviation 6017 1 S100C/A11 common 6017 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 . MET . 6017 1 2 . ALA . 6017 1 3 . LYS . 6017 1 4 . ILE . 6017 1 5 . SER . 6017 1 6 . SER . 6017 1 7 . PRO . 6017 1 8 . THR . 6017 1 9 . GLU . 6017 1 10 . THR . 6017 1 11 . GLU . 6017 1 12 . ARG . 6017 1 13 . CYS . 6017 1 14 . ILE . 6017 1 15 . GLU . 6017 1 16 . SER . 6017 1 17 . LEU . 6017 1 18 . ILE . 6017 1 19 . ALA . 6017 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 . MET 1 1 6017 1 . ALA 2 2 6017 1 . LYS 3 3 6017 1 . ILE 4 4 6017 1 . SER 5 5 6017 1 . SER 6 6 6017 1 . PRO 7 7 6017 1 . THR 8 8 6017 1 . GLU 9 9 6017 1 . THR 10 10 6017 1 . GLU 11 11 6017 1 . ARG 12 12 6017 1 . CYS 13 13 6017 1 . ILE 14 14 6017 1 . GLU 15 15 6017 1 . SER 16 16 6017 1 . LEU 17 17 6017 1 . ILE 18 18 6017 1 . ALA 19 19 6017 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 6017 _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 $S100C-A11 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6017 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 6017 _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 $S100C-A11 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6017 _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 S100C/A11 . . . 1 $S100C-A11 . . . . 2.0 mM . . . . 6017 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6017 _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 7.0 0.1 n/a 6017 1 temperature 293 0.5 K 6017 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6017 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6017 _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 Bruker DMX . 500 . . . 6017 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 6017 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1 2 2D-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 1 3 2D-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6017 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 6017 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _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 6017 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D-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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6017 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 2D-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_ #################### # 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 6017 _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 . . . . . . . . . 6017 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6017 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 $sample_1 . 6017 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 LYS H H 1 8.16 0.03 . 1 . . . . . . . . 6017 1 2 . 1 1 3 3 LYS HA H 1 4.41 0.03 . 1 . . . . . . . . 6017 1 3 . 1 1 3 3 LYS HB2 H 1 1.80 0.03 . 1 . . . . . . . . 6017 1 4 . 1 1 3 3 LYS HB3 H 1 1.87 0.03 . 1 . . . . . . . . 6017 1 5 . 1 1 3 3 LYS HG2 H 1 1.46 0.03 . 1 . . . . . . . . 6017 1 6 . 1 1 3 3 LYS HG3 H 1 1.46 0.03 . 1 . . . . . . . . 6017 1 7 . 1 1 3 3 LYS HD2 H 1 1.74 0.03 . 1 . . . . . . . . 6017 1 8 . 1 1 3 3 LYS HD3 H 1 1.74 0.03 . 1 . . . . . . . . 6017 1 9 . 1 1 3 3 LYS HE2 H 1 3.03 0.03 . 1 . . . . . . . . 6017 1 10 . 1 1 3 3 LYS HE3 H 1 3.03 0.03 . 1 . . . . . . . . 6017 1 11 . 1 1 4 4 ILE H H 1 8.01 0.03 . 1 . . . . . . . . 6017 1 12 . 1 1 4 4 ILE HA H 1 4.28 0.03 . 1 . . . . . . . . 6017 1 13 . 1 1 4 4 ILE HB H 1 1.91 0.03 . 1 . . . . . . . . 6017 1 14 . 1 1 4 4 ILE HG12 H 1 1.21 0.03 . 1 . . . . . . . . 6017 1 15 . 1 1 4 4 ILE HG13 H 1 1.52 0.03 . 1 . . . . . . . . 6017 1 16 . 1 1 4 4 ILE HG21 H 1 0.96 0.03 . 1 . . . . . . . . 6017 1 17 . 1 1 4 4 ILE HG22 H 1 0.96 0.03 . 1 . . . . . . . . 6017 1 18 . 1 1 4 4 ILE HG23 H 1 0.96 0.03 . 1 . . . . . . . . 6017 1 19 . 1 1 4 4 ILE HD11 H 1 0.92 0.03 . 1 . . . . . . . . 6017 1 20 . 1 1 4 4 ILE HD12 H 1 0.92 0.03 . 1 . . . . . . . . 6017 1 21 . 1 1 4 4 ILE HD13 H 1 0.92 0.03 . 1 . . . . . . . . 6017 1 22 . 1 1 5 5 SER H H 1 8.23 0.03 . 1 . . . . . . . . 6017 1 23 . 1 1 5 5 SER HA H 1 4.60 0.03 . 1 . . . . . . . . 6017 1 24 . 1 1 5 5 SER HB2 H 1 3.88 0.03 . 1 . . . . . . . . 6017 1 25 . 1 1 5 5 SER HB3 H 1 3.88 0.03 . 1 . . . . . . . . 6017 1 26 . 1 1 6 6 SER H H 1 8.40 0.03 . 1 . . . . . . . . 6017 1 27 . 1 1 6 6 SER HA H 1 4.90 0.03 . 1 . . . . . . . . 6017 1 28 . 1 1 6 6 SER HB2 H 1 3.92 0.03 . 1 . . . . . . . . 6017 1 29 . 1 1 6 6 SER HB3 H 1 4.06 0.03 . 1 . . . . . . . . 6017 1 30 . 1 1 7 7 PRO HA H 1 4.53 0.03 . 1 . . . . . . . . 6017 1 31 . 1 1 7 7 PRO HB2 H 1 2.42 0.03 . 1 . . . . . . . . 6017 1 32 . 1 1 7 7 PRO HB3 H 1 2.10 0.03 . 1 . . . . . . . . 6017 1 33 . 1 1 7 7 PRO HG2 H 1 2.12 0.03 . 1 . . . . . . . . 6017 1 34 . 1 1 7 7 PRO HG3 H 1 2.07 0.03 . 1 . . . . . . . . 6017 1 35 . 1 1 7 7 PRO HD2 H 1 3.90 0.03 . 1 . . . . . . . . 6017 1 36 . 1 1 7 7 PRO HD3 H 1 3.90 0.03 . 1 . . . . . . . . 6017 1 37 . 1 1 8 8 THR H H 1 7.97 0.03 . 1 . . . . . . . . 6017 1 38 . 1 1 8 8 THR HA H 1 4.34 0.03 . 1 . . . . . . . . 6017 1 39 . 1 1 8 8 THR HB H 1 4.38 0.03 . 1 . . . . . . . . 6017 1 40 . 1 1 8 8 THR HG21 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1 41 . 1 1 8 8 THR HG22 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1 42 . 1 1 8 8 THR HG23 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1 43 . 1 1 9 9 GLU H H 1 8.22 0.03 . 1 . . . . . . . . 6017 1 44 . 1 1 9 9 GLU HA H 1 4.26 0.03 . 1 . . . . . . . . 6017 1 45 . 1 1 9 9 GLU HB2 H 1 2.19 0.03 . 1 . . . . . . . . 6017 1 46 . 1 1 9 9 GLU HB3 H 1 2.19 0.03 . 1 . . . . . . . . 6017 1 47 . 1 1 9 9 GLU HG2 H 1 2.38 0.03 . 1 . . . . . . . . 6017 1 48 . 1 1 9 9 GLU HG3 H 1 2.38 0.03 . 1 . . . . . . . . 6017 1 49 . 1 1 10 10 THR H H 1 8.08 0.03 . 1 . . . . . . . . 6017 1 50 . 1 1 10 10 THR HA H 1 4.10 0.03 . 1 . . . . . . . . 6017 1 51 . 1 1 10 10 THR HB H 1 4.26 0.03 . 1 . . . . . . . . 6017 1 52 . 1 1 10 10 THR HG21 H 1 1.28 0.03 . 1 . . . . . . . . 6017 1 53 . 1 1 10 10 THR HG22 H 1 1.28 0.03 . 1 . . . . . . . . 6017 1 54 . 1 1 10 10 THR HG23 H 1 1.28 0.03 . 1 . . . . . . . . 6017 1 55 . 1 1 11 11 GLU H H 1 8.31 0.03 . 1 . . . . . . . . 6017 1 56 . 1 1 11 11 GLU HA H 1 4.11 0.03 . 1 . . . . . . . . 6017 1 57 . 1 1 11 11 GLU HB2 H 1 2.15 0.03 . 1 . . . . . . . . 6017 1 58 . 1 1 11 11 GLU HB3 H 1 2.15 0.03 . 1 . . . . . . . . 6017 1 59 . 1 1 11 11 GLU HG2 H 1 2.36 0.03 . 1 . . . . . . . . 6017 1 60 . 1 1 11 11 GLU HG3 H 1 2.36 0.03 . 1 . . . . . . . . 6017 1 61 . 1 1 12 12 ARG H H 1 8.05 0.03 . 1 . . . . . . . . 6017 1 62 . 1 1 12 12 ARG HA H 1 4.29 0.03 . 1 . . . . . . . . 6017 1 63 . 1 1 12 12 ARG HB2 H 1 1.97 0.03 . 1 . . . . . . . . 6017 1 64 . 1 1 12 12 ARG HB3 H 1 1.97 0.03 . 1 . . . . . . . . 6017 1 65 . 1 1 12 12 ARG HG2 H 1 1.78 0.03 . 1 . . . . . . . . 6017 1 66 . 1 1 12 12 ARG HG3 H 1 1.78 0.03 . 1 . . . . . . . . 6017 1 67 . 1 1 12 12 ARG HD2 H 1 3.26 0.03 . 1 . . . . . . . . 6017 1 68 . 1 1 12 12 ARG HD3 H 1 3.26 0.03 . 1 . . . . . . . . 6017 1 69 . 1 1 12 12 ARG HE H 1 7.40 0.03 . 1 . . . . . . . . 6017 1 70 . 1 1 13 13 CYS H H 1 8.18 0.03 . 1 . . . . . . . . 6017 1 71 . 1 1 13 13 CYS HA H 1 4.39 0.03 . 1 . . . . . . . . 6017 1 72 . 1 1 13 13 CYS HB2 H 1 3.03 0.03 . 1 . . . . . . . . 6017 1 73 . 1 1 13 13 CYS HB3 H 1 3.18 0.03 . 1 . . . . . . . . 6017 1 74 . 1 1 14 14 ILE H H 1 8.29 0.03 . 1 . . . . . . . . 6017 1 75 . 1 1 14 14 ILE HA H 1 3.91 0.03 . 1 . . . . . . . . 6017 1 76 . 1 1 14 14 ILE HB H 1 1.99 0.03 . 1 . . . . . . . . 6017 1 77 . 1 1 14 14 ILE HG12 H 1 1.27 0.03 . 1 . . . . . . . . 6017 1 78 . 1 1 14 14 ILE HG13 H 1 1.67 0.03 . 1 . . . . . . . . 6017 1 79 . 1 1 14 14 ILE HG21 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1 80 . 1 1 14 14 ILE HG22 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1 81 . 1 1 14 14 ILE HG23 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1 82 . 1 1 14 14 ILE HD11 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1 83 . 1 1 14 14 ILE HD12 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1 84 . 1 1 14 14 ILE HD13 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1 85 . 1 1 15 15 GLU H H 1 8.54 0.03 . 1 . . . . . . . . 6017 1 86 . 1 1 15 15 GLU HA H 1 4.05 0.03 . 1 . . . . . . . . 6017 1 87 . 1 1 15 15 GLU HB2 H 1 2.14 0.03 . 1 . . . . . . . . 6017 1 88 . 1 1 15 15 GLU HB3 H 1 2.14 0.03 . 1 . . . . . . . . 6017 1 89 . 1 1 15 15 GLU HG2 H 1 2.38 0.03 . 1 . . . . . . . . 6017 1 90 . 1 1 15 15 GLU HG3 H 1 2.44 0.03 . 1 . . . . . . . . 6017 1 91 . 1 1 16 16 SER H H 1 7.86 0.03 . 1 . . . . . . . . 6017 1 92 . 1 1 16 16 SER HA H 1 4.43 0.03 . 1 . . . . . . . . 6017 1 93 . 1 1 16 16 SER HB2 H 1 4.03 0.03 . 1 . . . . . . . . 6017 1 94 . 1 1 16 16 SER HB3 H 1 4.08 0.03 . 1 . . . . . . . . 6017 1 95 . 1 1 17 17 LEU H H 1 7.91 0.03 . 1 . . . . . . . . 6017 1 96 . 1 1 17 17 LEU HA H 1 4.41 0.03 . 1 . . . . . . . . 6017 1 97 . 1 1 17 17 LEU HB2 H 1 1.96 0.03 . 1 . . . . . . . . 6017 1 98 . 1 1 17 17 LEU HB3 H 1 1.65 0.03 . 1 . . . . . . . . 6017 1 99 . 1 1 17 17 LEU HG H 1 1.84 0.03 . 1 . . . . . . . . 6017 1 100 . 1 1 17 17 LEU HD11 H 1 0.94 0.03 . 1 . . . . . . . . 6017 1 101 . 1 1 17 17 LEU HD12 H 1 0.94 0.03 . 1 . . . . . . . . 6017 1 102 . 1 1 17 17 LEU HD13 H 1 0.94 0.03 . 1 . . . . . . . . 6017 1 103 . 1 1 17 17 LEU HD21 H 1 0.90 0.03 . 1 . . . . . . . . 6017 1 104 . 1 1 17 17 LEU HD22 H 1 0.90 0.03 . 1 . . . . . . . . 6017 1 105 . 1 1 17 17 LEU HD23 H 1 0.90 0.03 . 1 . . . . . . . . 6017 1 106 . 1 1 18 18 ILE H H 1 7.61 0.03 . 1 . . . . . . . . 6017 1 107 . 1 1 18 18 ILE HA H 1 4.28 0.03 . 1 . . . . . . . . 6017 1 108 . 1 1 18 18 ILE HB H 1 2.04 0.03 . 1 . . . . . . . . 6017 1 109 . 1 1 18 18 ILE HG12 H 1 1.52 0.03 . 1 . . . . . . . . 6017 1 110 . 1 1 18 18 ILE HG13 H 1 1.31 0.03 . 1 . . . . . . . . 6017 1 111 . 1 1 18 18 ILE HG21 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1 112 . 1 1 18 18 ILE HG22 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1 113 . 1 1 18 18 ILE HG23 H 1 0.97 0.03 . 1 . . . . . . . . 6017 1 114 . 1 1 18 18 ILE HD11 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1 115 . 1 1 18 18 ILE HD12 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1 116 . 1 1 18 18 ILE HD13 H 1 0.89 0.03 . 1 . . . . . . . . 6017 1 117 . 1 1 19 19 ALA H H 1 7.61 0.03 . 1 . . . . . . . . 6017 1 118 . 1 1 19 19 ALA HA H 1 4.20 0.03 . 1 . . . . . . . . 6017 1 119 . 1 1 19 19 ALA HB1 H 1 1.43 0.03 . 1 . . . . . . . . 6017 1 120 . 1 1 19 19 ALA HB2 H 1 1.43 0.03 . 1 . . . . . . . . 6017 1 121 . 1 1 19 19 ALA HB3 H 1 1.43 0.03 . 1 . . . . . . . . 6017 1 stop_ save_