data_17472 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17472 _Entry.Title ; TRPV5 C-terminal peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-16 _Entry.Accession_date 2011-02-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Nadezda Kovalevskaya . V. . 17472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 17472 '15N chemical shifts' 25 17472 '1H chemical shifts' 43 17472 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 2 . . 2011-07-01 2011-02-16 update BMRB 'update entry citation' 17472 1 . . 2011-05-19 2011-02-16 original author 'original release' 17472 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17472 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21576356 _Citation.Full_citation . _Citation.Title 'Molecular Mechanisms of Calmodulin Action on TRPV5 and Modulation by Parathyroid Hormone.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell. Biol.' _Citation.Journal_name_full 'Molecular and cellular biology' _Citation.Journal_volume 31 _Citation.Journal_issue 14 _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 2845 _Citation.Page_last 2853 _Citation.Year 2011 _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 Theun 'de Groot' . . . 17472 1 2 Nadezda Kovalevskaya . V. . 17472 1 3 Sjoerd Verkaart . . . 17472 1 4 Nathalie Schilderink . . . 17472 1 5 Marco Felici . . . 17472 1 6 Eline 'van der Hagen' . A.E. . 17472 1 7 Rene Bindels . J.M. . 17472 1 8 Geerten Vuister . W. . 17472 1 9 Joost Hoenderop . G. . 17472 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17472 _Assembly.ID 1 _Assembly.Name trpv5_peptide _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 5000 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 trpv5 1 $trpv5 A . yes native no no . . . 17472 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trpv5 _Entity.Sf_category entity _Entity.Sf_framecode trpv5 _Entity.Entry_ID 17472 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name trpv5 _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 ; GSSHRGWEILRQNTLGHLNL GLNLSEGDGEEVYHFLEHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no EMBL CAB96365 . "epithelial calcium channel [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 2.66e-06 . . . . 17472 1 2 no EMBL CAD32312 . "transient receptor potential cation channel subfamily V, member 5 [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 3.25e-06 . . . . 17472 1 3 no GB AAL04015 . "calcium transport protein CaT2 [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 2.66e-06 . . . . 17472 1 4 no GB AAO13488 . "transient receptor potential cation channel, subfamily V, member 5 [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 2.66e-06 . . . . 17472 1 5 no GB EAL23777 . "transient receptor potential cation channel, subfamily V, member 5 [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 2.66e-06 . . . . 17472 1 6 no GB EAW51896 . "transient receptor potential cation channel, subfamily V, member 5 [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 2.66e-06 . . . . 17472 1 7 no GB EHH52584 . "hypothetical protein EGM_13045 [Macaca fascicularis]" . . . . . 79.07 776 97.06 100.00 8.93e-14 . . . . 17472 1 8 no REF NP_062815 . "transient receptor potential cation channel subfamily V member 5 [Homo sapiens]" . . . . . 79.07 729 100.00 100.00 3.28e-06 . . . . 17472 1 9 no REF XP_001089988 . "PREDICTED: transient receptor potential cation channel subfamily V member 5 isoform 1 [Macaca mulatta]" . . . . . 79.07 776 97.06 100.00 4.76e-14 . . . . 17472 1 10 no REF XP_003270895 . "PREDICTED: transient receptor potential cation channel subfamily V member 5 [Nomascus leucogenys]" . . . . . 79.07 729 97.06 100.00 1.21e-05 . . . . 17472 1 11 no REF XP_003820606 . "PREDICTED: transient receptor potential cation channel subfamily V member 5 isoform X2 [Pan paniscus]" . . . . . 79.07 729 97.06 97.06 5.15e-14 . . . . 17472 1 12 no REF XP_003896799 . "PREDICTED: transient receptor potential cation channel subfamily V member 5 isoform X1 [Papio anubis]" . . . . . 79.07 729 100.00 100.00 3.35e-06 . . . . 17472 1 13 no SP Q9NQA5 . "RecName: Full=Transient receptor potential cation channel subfamily V member 5; Short=TrpV5; AltName: Full=Calcium transport pr" . . . . . 79.07 729 100.00 100.00 2.66e-06 . . . . 17472 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 17472 1 2 . SER . 17472 1 3 . SER . 17472 1 4 . HIS . 17472 1 5 . ARG . 17472 1 6 . GLY . 17472 1 7 . TRP . 17472 1 8 . GLU . 17472 1 9 . ILE . 17472 1 10 . LEU . 17472 1 11 . ARG . 17472 1 12 . GLN . 17472 1 13 . ASN . 17472 1 14 . THR . 17472 1 15 . LEU . 17472 1 16 . GLY . 17472 1 17 . HIS . 17472 1 18 . LEU . 17472 1 19 . ASN . 17472 1 20 . LEU . 17472 1 21 . GLY . 17472 1 22 . LEU . 17472 1 23 . ASN . 17472 1 24 . LEU . 17472 1 25 . SER . 17472 1 26 . GLU . 17472 1 27 . GLY . 17472 1 28 . ASP . 17472 1 29 . GLY . 17472 1 30 . GLU . 17472 1 31 . GLU . 17472 1 32 . VAL . 17472 1 33 . TYR . 17472 1 34 . HIS . 17472 1 35 . PHE . 17472 1 36 . LEU . 17472 1 37 . GLU . 17472 1 38 . HIS . 17472 1 39 . HIS . 17472 1 40 . HIS . 17472 1 41 . HIS . 17472 1 42 . HIS . 17472 1 43 . HIS . 17472 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17472 1 . SER 2 2 17472 1 . SER 3 3 17472 1 . HIS 4 4 17472 1 . ARG 5 5 17472 1 . GLY 6 6 17472 1 . TRP 7 7 17472 1 . GLU 8 8 17472 1 . ILE 9 9 17472 1 . LEU 10 10 17472 1 . ARG 11 11 17472 1 . GLN 12 12 17472 1 . ASN 13 13 17472 1 . THR 14 14 17472 1 . LEU 15 15 17472 1 . GLY 16 16 17472 1 . HIS 17 17 17472 1 . LEU 18 18 17472 1 . ASN 19 19 17472 1 . LEU 20 20 17472 1 . GLY 21 21 17472 1 . LEU 22 22 17472 1 . ASN 23 23 17472 1 . LEU 24 24 17472 1 . SER 25 25 17472 1 . GLU 26 26 17472 1 . GLY 27 27 17472 1 . ASP 28 28 17472 1 . GLY 29 29 17472 1 . GLU 30 30 17472 1 . GLU 31 31 17472 1 . VAL 32 32 17472 1 . TYR 33 33 17472 1 . HIS 34 34 17472 1 . PHE 35 35 17472 1 . LEU 36 36 17472 1 . GLU 37 37 17472 1 . HIS 38 38 17472 1 . HIS 39 39 17472 1 . HIS 40 40 17472 1 . HIS 41 41 17472 1 . HIS 42 42 17472 1 . HIS 43 43 17472 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 17472 _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 $trpv5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17472 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 17472 _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 $trpv5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEV2 . . . . . . 17472 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17472 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 trpv5 '[U-99% 13C; U-99% 15N]' . . 1 $trpv5 . . 150 . . uM . . . . 17472 1 2 'sodium azide' 'natural abundance' . . . . . . 0.01% . . v/v . . . . 17472 1 3 'calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17472 1 4 'ammonium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 17472 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17472 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17472 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17472 _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 5.0 . pH 17472 1 temperature 298 . K 17472 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 17472 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.1.5. _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'CCPN project' . . 17472 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17472 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17472 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17472 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17472 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 cryoprobe . . 17472 1 2 spectrometer_2 Varian INOVA . 600 . . . 17472 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 17472 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17472 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17472 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17472 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17472 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17472 _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 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17472 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17472 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17472 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17472 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17472 1 2 '3D CBCA(CO)NH' . . . 17472 1 3 '3D HNCACB' . . . 17472 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 5 5 ARG H H 1 8.384 0.001 . 1 . . . . 5 ARG HN . 17472 1 2 . 1 1 5 5 ARG HA H 1 4.225 0.000 . 1 . . . . 5 ARG HA . 17472 1 3 . 1 1 5 5 ARG CA C 13 56.779 0.000 . 1 . . . . 5 ARG CA . 17472 1 4 . 1 1 5 5 ARG CB C 13 30.724 0.000 . 1 . . . . 5 ARG CB . 17472 1 5 . 1 1 5 5 ARG N N 15 122.561 0.027 . 1 . . . . 5 ARG N . 17472 1 6 . 1 1 6 6 GLY H H 1 8.540 0.002 . 1 . . . . 6 GLY HN . 17472 1 7 . 1 1 6 6 GLY CA C 13 45.400 0.000 . 1 . . . . 6 GLY CA . 17472 1 8 . 1 1 6 6 GLY N N 15 110.309 0.044 . 1 . . . . 6 GLY N . 17472 1 9 . 1 1 7 7 TRP H H 1 7.906 0.001 . 1 . . . . 7 TRP HN . 17472 1 10 . 1 1 7 7 TRP CA C 13 57.665 0.000 . 1 . . . . 7 TRP CA . 17472 1 11 . 1 1 7 7 TRP N N 15 120.462 0.033 . 1 . . . . 7 TRP N . 17472 1 12 . 1 1 8 8 GLU H H 1 8.302 0.001 . 1 . . . . 8 GLU HN . 17472 1 13 . 1 1 8 8 GLU HA H 1 4.074 0.000 . 1 . . . . 8 GLU HA . 17472 1 14 . 1 1 8 8 GLU CA C 13 57.462 0.000 . 1 . . . . 8 GLU CA . 17472 1 15 . 1 1 8 8 GLU N N 15 121.753 0.007 . 1 . . . . 8 GLU N . 17472 1 16 . 1 1 9 9 ILE H H 1 7.888 0.001 . 1 . . . . 9 ILE HN . 17472 1 17 . 1 1 9 9 ILE HA H 1 4.010 0.000 . 1 . . . . 9 ILE HA . 17472 1 18 . 1 1 9 9 ILE CA C 13 62.389 0.000 . 1 . . . . 9 ILE CA . 17472 1 19 . 1 1 9 9 ILE N N 15 120.569 0.070 . 1 . . . . 9 ILE N . 17472 1 20 . 1 1 10 10 LEU H H 1 8.023 0.001 . 1 . . . . 10 LEU HN . 17472 1 21 . 1 1 10 10 LEU HA H 1 4.279 0.000 . 1 . . . . 10 LEU HA . 17472 1 22 . 1 1 10 10 LEU CA C 13 55.933 0.000 . 1 . . . . 10 LEU CA . 17472 1 23 . 1 1 10 10 LEU CB C 13 42.280 0.000 . 1 . . . . 10 LEU CB . 17472 1 24 . 1 1 10 10 LEU N N 15 124.414 0.031 . 1 . . . . 10 LEU N . 17472 1 25 . 1 1 11 11 ARG H H 1 8.163 0.001 . 1 . . . . 11 ARG HN . 17472 1 26 . 1 1 11 11 ARG CA C 13 56.798 0.000 . 1 . . . . 11 ARG CA . 17472 1 27 . 1 1 11 11 ARG N N 15 121.143 0.027 . 1 . . . . 11 ARG N . 17472 1 28 . 1 1 13 13 ASN H H 1 8.425 0.001 . 1 . . . . 13 ASN HN . 17472 1 29 . 1 1 13 13 ASN HA H 1 4.731 0.000 . 1 . . . . 13 ASN HA . 17472 1 30 . 1 1 13 13 ASN CA C 13 53.601 0.000 . 1 . . . . 13 ASN CA . 17472 1 31 . 1 1 13 13 ASN N N 15 119.342 0.030 . 1 . . . . 13 ASN N . 17472 1 32 . 1 1 14 14 THR H H 1 8.071 0.001 . 1 . . . . 14 THR HN . 17472 1 33 . 1 1 14 14 THR HA H 1 4.287 0.000 . 1 . . . . 14 THR HA . 17472 1 34 . 1 1 14 14 THR CA C 13 62.308 0.000 . 1 . . . . 14 THR CA . 17472 1 35 . 1 1 14 14 THR CB C 13 69.568 0.000 . 1 . . . . 14 THR CB . 17472 1 36 . 1 1 14 14 THR N N 15 114.077 0.023 . 1 . . . . 14 THR N . 17472 1 37 . 1 1 15 15 LEU H H 1 8.167 0.014 . 1 . . . . 15 LEU HN . 17472 1 38 . 1 1 15 15 LEU HA H 1 4.291 0.000 . 1 . . . . 15 LEU HA . 17472 1 39 . 1 1 15 15 LEU CA C 13 56.010 0.000 . 1 . . . . 15 LEU CA . 17472 1 40 . 1 1 15 15 LEU CB C 13 42.266 0.000 . 1 . . . . 15 LEU CB . 17472 1 41 . 1 1 15 15 LEU N N 15 123.411 0.127 . 1 . . . . 15 LEU N . 17472 1 42 . 1 1 16 16 GLY H H 1 8.286 0.001 . 1 . . . . 16 GLY HN . 17472 1 43 . 1 1 16 16 GLY CA C 13 45.546 0.000 . 1 . . . . 16 GLY CA . 17472 1 44 . 1 1 16 16 GLY N N 15 108.840 0.026 . 1 . . . . 16 GLY N . 17472 1 45 . 1 1 17 17 HIS H H 1 8.223 0.002 . 1 . . . . 17 HIS HN . 17472 1 46 . 1 1 17 17 HIS HA H 1 4.657 0.000 . 1 . . . . 17 HIS HA . 17472 1 47 . 1 1 17 17 HIS CA C 13 55.819 0.000 . 1 . . . . 17 HIS CA . 17472 1 48 . 1 1 17 17 HIS CB C 13 29.520 0.000 . 1 . . . . 17 HIS CB . 17472 1 49 . 1 1 17 17 HIS N N 15 117.991 0.013 . 1 . . . . 17 HIS N . 17472 1 50 . 1 1 21 21 GLY H H 1 8.359 0.001 . 1 . . . . 21 GLY HN . 17472 1 51 . 1 1 21 21 GLY HA2 H 1 4.295 0.000 . 2 . . . . 21 GLY HA2 . 17472 1 52 . 1 1 21 21 GLY CA C 13 45.407 0.000 . 1 . . . . 21 GLY CA . 17472 1 53 . 1 1 21 21 GLY N N 15 108.808 0.031 . 1 . . . . 21 GLY N . 17472 1 54 . 1 1 25 25 SER H H 1 8.323 0.001 . 1 . . . . 25 SER HN . 17472 1 55 . 1 1 25 25 SER HA H 1 4.440 0.000 . 1 . . . . 25 SER HA . 17472 1 56 . 1 1 25 25 SER CA C 13 58.412 0.000 . 1 . . . . 25 SER CA . 17472 1 57 . 1 1 25 25 SER CB C 13 63.825 0.000 . 1 . . . . 25 SER CB . 17472 1 58 . 1 1 25 25 SER N N 15 116.187 0.025 . 1 . . . . 25 SER N . 17472 1 59 . 1 1 26 26 GLU H H 1 8.363 0.001 . 1 . . . . 26 GLU HN . 17472 1 60 . 1 1 26 26 GLU HA H 1 4.293 0.000 . 1 . . . . 26 GLU HA . 17472 1 61 . 1 1 26 26 GLU CA C 13 57.090 0.000 . 1 . . . . 26 GLU CA . 17472 1 62 . 1 1 26 26 GLU CB C 13 30.480 0.000 . 1 . . . . 26 GLU CB . 17472 1 63 . 1 1 26 26 GLU N N 15 122.472 0.016 . 1 . . . . 26 GLU N . 17472 1 64 . 1 1 27 27 GLY H H 1 8.346 0.001 . 1 . . . . 27 GLY HN . 17472 1 65 . 1 1 27 27 GLY CA C 13 45.488 0.000 . 1 . . . . 27 GLY CA . 17472 1 66 . 1 1 27 27 GLY N N 15 109.672 0.029 . 1 . . . . 27 GLY N . 17472 1 67 . 1 1 29 29 GLY H H 1 8.422 0.001 . 1 . . . . 29 GLY HN . 17472 1 68 . 1 1 29 29 GLY CA C 13 45.666 0.000 . 1 . . . . 29 GLY CA . 17472 1 69 . 1 1 29 29 GLY N N 15 109.308 0.047 . 1 . . . . 29 GLY N . 17472 1 70 . 1 1 30 30 GLU H H 1 8.275 0.012 . 1 . . . . 30 GLU HN . 17472 1 71 . 1 1 30 30 GLU CA C 13 56.936 0.000 . 1 . . . . 30 GLU CA . 17472 1 72 . 1 1 30 30 GLU CB C 13 30.362 0.000 . 1 . . . . 30 GLU CB . 17472 1 73 . 1 1 30 30 GLU N N 15 120.389 0.026 . 1 . . . . 30 GLU N . 17472 1 74 . 1 1 31 31 GLU H H 1 8.510 0.007 . 1 . . . . 31 GLU HN . 17472 1 75 . 1 1 31 31 GLU HA H 1 4.189 0.000 . 1 . . . . 31 GLU HA . 17472 1 76 . 1 1 31 31 GLU CB C 13 30.082 0.000 . 1 . . . . 31 GLU CB . 17472 1 77 . 1 1 31 31 GLU N N 15 121.290 0.106 . 1 . . . . 31 GLU N . 17472 1 78 . 1 1 32 32 VAL H H 1 7.909 0.001 . 1 . . . . 32 VAL HN . 17472 1 79 . 1 1 32 32 VAL HA H 1 3.903 0.000 . 1 . . . . 32 VAL HA . 17472 1 80 . 1 1 32 32 VAL CA C 13 63.074 0.000 . 1 . . . . 32 VAL CA . 17472 1 81 . 1 1 32 32 VAL CB C 13 32.728 0.000 . 1 . . . . 32 VAL CB . 17472 1 82 . 1 1 32 32 VAL N N 15 120.049 0.006 . 1 . . . . 32 VAL N . 17472 1 83 . 1 1 33 33 TYR H H 1 7.983 0.001 . 1 . . . . 33 TYR HN . 17472 1 84 . 1 1 33 33 TYR HA H 1 4.390 0.000 . 1 . . . . 33 TYR HA . 17472 1 85 . 1 1 33 33 TYR CA C 13 58.838 0.000 . 1 . . . . 33 TYR CA . 17472 1 86 . 1 1 33 33 TYR CB C 13 38.675 0.000 . 1 . . . . 33 TYR CB . 17472 1 87 . 1 1 33 33 TYR N N 15 121.868 0.035 . 1 . . . . 33 TYR N . 17472 1 88 . 1 1 34 34 HIS H H 1 8.164 0.002 . 1 . . . . 34 HIS HN . 17472 1 89 . 1 1 34 34 HIS HA H 1 4.558 0.000 . 1 . . . . 34 HIS HA . 17472 1 90 . 1 1 34 34 HIS CA C 13 55.997 0.000 . 1 . . . . 34 HIS CA . 17472 1 91 . 1 1 34 34 HIS CB C 13 29.183 0.000 . 1 . . . . 34 HIS CB . 17472 1 92 . 1 1 34 34 HIS N N 15 119.594 0.031 . 1 . . . . 34 HIS N . 17472 1 93 . 1 1 35 35 PHE H H 1 8.071 0.001 . 1 . . . . 35 PHE HN . 17472 1 94 . 1 1 35 35 PHE HA H 1 4.457 0.000 . 1 . . . . 35 PHE HA . 17472 1 95 . 1 1 35 35 PHE CA C 13 58.742 0.000 . 1 . . . . 35 PHE CA . 17472 1 96 . 1 1 35 35 PHE CB C 13 39.438 0.000 . 1 . . . . 35 PHE CB . 17472 1 97 . 1 1 35 35 PHE N N 15 120.777 0.020 . 1 . . . . 35 PHE N . 17472 1 98 . 1 1 36 36 LEU H H 1 8.184 0.021 . 1 . . . . 36 LEU HN . 17472 1 99 . 1 1 36 36 LEU HA H 1 4.172 0.000 . 1 . . . . 36 LEU HA . 17472 1 100 . 1 1 36 36 LEU CA C 13 55.577 0.000 . 1 . . . . 36 LEU CA . 17472 1 101 . 1 1 36 36 LEU CB C 13 42.447 0.000 . 1 . . . . 36 LEU CB . 17472 1 102 . 1 1 36 36 LEU N N 15 122.529 0.068 . 1 . . . . 36 LEU N . 17472 1 103 . 1 1 37 37 GLU H H 1 8.112 0.001 . 1 . . . . 37 GLU HN . 17472 1 104 . 1 1 37 37 GLU HA H 1 4.090 0.000 . 1 . . . . 37 GLU HA . 17472 1 105 . 1 1 37 37 GLU CA C 13 56.879 0.000 . 1 . . . . 37 GLU CA . 17472 1 106 . 1 1 37 37 GLU CB C 13 30.381 0.000 . 1 . . . . 37 GLU CB . 17472 1 107 . 1 1 37 37 GLU N N 15 120.518 0.035 . 1 . . . . 37 GLU N . 17472 1 stop_ save_