data_21015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21015 _Entry.Title ; solution structure of conotoxin pu14a ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2011-08-20 _Entry.Accession_date 2011-09-27 _Entry.Last_release_date 2011-11-07 _Entry.Original_release_date 2011-11-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 Bingbing Zhang . . . 21015 2 Feijuan Huang . . . 21015 3 Weihong Du . . . 21015 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21015 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID pu14a . 21015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 122 21015 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 . . 2011-11-07 2011-08-20 original author . 21015 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21015 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s00726-011-1093-x _Citation.PubMed_ID 21968500 _Citation.Full_citation . _Citation.Title 'Solution structure of a novel conotoxin with a distinctive loop spacing pattern' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Amino Acids' _Citation.Journal_name_full 'Amino Acids' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0939-4451 _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 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 Bingbing Zhang . . . 21015 1 2 Feijuan Huang . . . 21015 1 3 Weihong Du . . . 21015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21015 _Assembly.ID 1 _Assembly.Name 'conotoxin pu14a' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'conotoxin pu14a' 1 $entity A . yes native no no . . . 21015 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'conotoxin pu14a' 1 CYS 2 2 SG . 1 'conotoxin pu14a' 1 CYS 15 15 SG . . CYS 2 . . . CYS 15 . 21015 1 2 disulfide single . 1 'conotoxin pu14a' 1 CYS 13 13 SG . 1 'conotoxin pu14a' 1 CYS 19 19 SG . . CYS 13 . . . CYS 19 . 21015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 21015 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'conotoxin pu14a' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DCPPHPVPGMHKCVCLKTC _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2069.556 _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 GB ACL13206 . "conotoxin Pu14.1 [Conus pulicarius]" . . . . . 100.00 69 100.00 100.00 7.41e-05 . . . . 21015 1 2 no GB AIC77154 . "conotoxin Bt14.19 precursor, partial [Conus betulinus]" . . . . . 100.00 42 100.00 100.00 1.73e-04 . . . . 21015 1 3 no SP C6ZJQ2 . "RecName: Full=Alpha-conotoxin Pu14.1; Flags: Precursor [Conus pulicarius]" . . . . . 100.00 69 100.00 100.00 7.41e-05 . . . . 21015 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 . ASP . 21015 1 2 . CYS . 21015 1 3 . PRO . 21015 1 4 . PRO . 21015 1 5 . HIS . 21015 1 6 . PRO . 21015 1 7 . VAL . 21015 1 8 . PRO . 21015 1 9 . GLY . 21015 1 10 . MET . 21015 1 11 . HIS . 21015 1 12 . LYS . 21015 1 13 . CYS . 21015 1 14 . VAL . 21015 1 15 . CYS . 21015 1 16 . LEU . 21015 1 17 . LYS . 21015 1 18 . THR . 21015 1 19 . CYS . 21015 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 21015 1 . CYS 2 2 21015 1 . PRO 3 3 21015 1 . PRO 4 4 21015 1 . HIS 5 5 21015 1 . PRO 6 6 21015 1 . VAL 7 7 21015 1 . PRO 8 8 21015 1 . GLY 9 9 21015 1 . MET 10 10 21015 1 . HIS 11 11 21015 1 . LYS 12 12 21015 1 . CYS 13 13 21015 1 . VAL 14 14 21015 1 . CYS 15 15 21015 1 . LEU 16 16 21015 1 . LYS 17 17 21015 1 . THR 18 18 21015 1 . CYS 19 19 21015 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 21015 _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 $entity . 93154 organism . 'Conus pulicarius' 'Conus pulicarius' . . Eukaryota Metazoa Conus pulicarius . . . . . . . . . . . . . . . . . . . . . 21015 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 21015 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21015 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'conotoxin pu14a' 'natural abundance' . . 1 $entity . protein 4 . . mM . . . . 21015 1 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 21015 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 21015 1 4 D2O 'natural abundance' . . . . . solvent 10 . . % . . . . 21015 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 21015 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'conotoxin pu14a' 'natural abundance' . . 1 $entity . protein 4 . . mM . . . . 21015 2 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 21015 2 3 D2O 'natural abundance' . . . . . solvent 100 . . % . . . . 21015 2 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 21015 _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 3.0 . pH 21015 1 temperature 283 . K 21015 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21015 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21015 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 21015 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 21015 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 21015 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 21015 2 'structure solution' 21015 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 21015 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 21015 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21015 3 'peak picking' 21015 3 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 21015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 21015 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 21015 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 21015 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21015 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21015 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21015 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21015 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 21015 _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 0.00 internal direct 1.000000000 . . . . . . . . . 21015 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 21015 _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 DQF-COSY' . . . 21015 1 3 '2D 1H-1H NOESY' . . . 21015 1 4 '2D 1H-1H NOESY' . . . 21015 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.277 0.006 . 1 . . . . 1 ASP HA . 21015 1 2 . 1 1 1 1 ASP HB2 H 1 2.683 0.003 . 2 . . . . 1 ASP HB2 . 21015 1 3 . 1 1 1 1 ASP HB3 H 1 2.813 0.002 . 2 . . . . 1 ASP HB3 . 21015 1 4 . 1 1 2 2 CYS HA H 1 5.003 0.004 . 1 . . . . 2 CYSS HA . 21015 1 5 . 1 1 2 2 CYS HB2 H 1 2.910 0.002 . 2 . . . . 2 CYSS HB2 . 21015 1 6 . 1 1 2 2 CYS HB3 H 1 3.197 0.003 . 2 . . . . 2 CYSS HB3 . 21015 1 7 . 1 1 3 3 PRO HA H 1 4.732 0.001 . 1 . . . . 3 PRO HA . 21015 1 8 . 1 1 3 3 PRO HB2 H 1 2.343 0.002 . 2 . . . . 3 PRO QB . 21015 1 9 . 1 1 3 3 PRO HB3 H 1 2.343 0.002 . 2 . . . . 3 PRO QB . 21015 1 10 . 1 1 3 3 PRO HD2 H 1 3.841 0.002 . 2 . . . . 3 PRO HD2 . 21015 1 11 . 1 1 3 3 PRO HD3 H 1 3.668 0.001 . 2 . . . . 3 PRO HD3 . 21015 1 12 . 1 1 3 3 PRO HG2 H 1 2.007 0.003 . 2 . . . . 3 PRO HG2 . 21015 1 13 . 1 1 3 3 PRO HG3 H 1 1.924 0.002 . 2 . . . . 3 PRO HG3 . 21015 1 14 . 1 1 4 4 PRO HA H 1 4.274 0.003 . 1 . . . . 4 PRO HA . 21015 1 15 . 1 1 4 4 PRO HB2 H 1 2.202 0.004 . 2 . . . . 4 PRO QB . 21015 1 16 . 1 1 4 4 PRO HB3 H 1 2.202 0.004 . 2 . . . . 4 PRO QB . 21015 1 17 . 1 1 4 4 PRO HD2 H 1 3.725 0.002 . 2 . . . . 4 PRO QD . 21015 1 18 . 1 1 4 4 PRO HD3 H 1 3.725 0.002 . 2 . . . . 4 PRO QD . 21015 1 19 . 1 1 4 4 PRO HG2 H 1 1.693 0.004 . 2 . . . . 4 PRO HG2 . 21015 1 20 . 1 1 4 4 PRO HG3 H 1 1.938 0.000 . 2 . . . . 4 PRO HG3 . 21015 1 21 . 1 1 5 5 HIS H H 1 7.795 0.003 . 1 . . . . 5 HIS H . 21015 1 22 . 1 1 5 5 HIS HA H 1 5.023 0.003 . 1 . . . . 5 HIS HA . 21015 1 23 . 1 1 5 5 HIS HB2 H 1 3.096 0.006 . 2 . . . . 5 HIS HB2 . 21015 1 24 . 1 1 5 5 HIS HB3 H 1 3.189 0.005 . 2 . . . . 5 HIS HB3 . 21015 1 25 . 1 1 5 5 HIS HD2 H 1 7.243 0.003 . 1 . . . . 5 HIS HD2 . 21015 1 26 . 1 1 5 5 HIS HE1 H 1 8.459 0.003 . 1 . . . . 5 HIS HE1 . 21015 1 27 . 1 1 6 6 PRO HA H 1 4.427 0.005 . 1 . . . . 6 PRO HA . 21015 1 28 . 1 1 6 6 PRO HB2 H 1 2.207 0.002 . 2 . . . . 6 PRO HB2 . 21015 1 29 . 1 1 6 6 PRO HB3 H 1 1.901 0.004 . 2 . . . . 6 PRO HB3 . 21015 1 30 . 1 1 6 6 PRO HD2 H 1 3.733 0.004 . 2 . . . . 6 PRO HD2 . 21015 1 31 . 1 1 6 6 PRO HD3 H 1 3.598 0.004 . 2 . . . . 6 PRO HD3 . 21015 1 32 . 1 1 6 6 PRO HG2 H 1 2.030 0.002 . 2 . . . . 6 PRO HG2 . 21015 1 33 . 1 1 6 6 PRO HG3 H 1 1.965 0.001 . 2 . . . . 6 PRO HG3 . 21015 1 34 . 1 1 7 7 VAL H H 1 8.561 0.003 . 1 . . . . 7 VAL H . 21015 1 35 . 1 1 7 7 VAL HA H 1 4.517 0.001 . 1 . . . . 7 VAL HA . 21015 1 36 . 1 1 7 7 VAL HB H 1 2.136 0.002 . 1 . . . . 7 VAL HB . 21015 1 37 . 1 1 7 7 VAL HG11 H 1 1.005 0.005 . 2 . . . . 7 VAL QQG . 21015 1 38 . 1 1 7 7 VAL HG12 H 1 1.005 0.005 . 2 . . . . 7 VAL QQG . 21015 1 39 . 1 1 7 7 VAL HG13 H 1 1.005 0.005 . 2 . . . . 7 VAL QQG . 21015 1 40 . 1 1 7 7 VAL HG21 H 1 1.005 0.005 . 2 . . . . 7 VAL QQG . 21015 1 41 . 1 1 7 7 VAL HG22 H 1 1.005 0.005 . 2 . . . . 7 VAL QQG . 21015 1 42 . 1 1 7 7 VAL HG23 H 1 1.005 0.005 . 2 . . . . 7 VAL QQG . 21015 1 43 . 1 1 8 8 PRO HA H 1 4.343 0.004 . 1 . . . . 8 PRO HA . 21015 1 44 . 1 1 8 8 PRO HB2 H 1 2.335 0.005 . 2 . . . . 8 PRO HB2 . 21015 1 45 . 1 1 8 8 PRO HB3 H 1 1.913 0.006 . 2 . . . . 8 PRO HB3 . 21015 1 46 . 1 1 8 8 PRO HD2 H 1 3.717 0.002 . 2 . . . . 8 PRO HD2 . 21015 1 47 . 1 1 8 8 PRO HD3 H 1 3.931 0.004 . 2 . . . . 8 PRO HD3 . 21015 1 48 . 1 1 8 8 PRO HG2 H 1 2.000 0.002 . 2 . . . . 8 PRO HG2 . 21015 1 49 . 1 1 8 8 PRO HG3 H 1 2.122 0.003 . 2 . . . . 8 PRO HG3 . 21015 1 50 . 1 1 9 9 GLY H H 1 8.651 0.001 . 1 . . . . 9 GLY H . 21015 1 51 . 1 1 9 9 GLY HA2 H 1 3.728 0.002 . 2 . . . . 9 GLY HA2 . 21015 1 52 . 1 1 9 9 GLY HA3 H 1 4.139 0.002 . 2 . . . . 9 GLY HA3 . 21015 1 53 . 1 1 10 10 MET H H 1 7.859 0.002 . 1 . . . . 10 MET H . 21015 1 54 . 1 1 10 10 MET HA H 1 4.452 0.003 . 1 . . . . 10 MET HA . 21015 1 55 . 1 1 10 10 MET HB2 H 1 1.995 0.007 . 2 . . . . 10 MET QB . 21015 1 56 . 1 1 10 10 MET HB3 H 1 1.995 0.007 . 2 . . . . 10 MET QB . 21015 1 57 . 1 1 10 10 MET HE1 H 1 2.185 0.005 . 1 . . . . 10 MET QE . 21015 1 58 . 1 1 10 10 MET HE2 H 1 2.185 0.005 . 1 . . . . 10 MET QE . 21015 1 59 . 1 1 10 10 MET HE3 H 1 2.185 0.005 . 1 . . . . 10 MET QE . 21015 1 60 . 1 1 10 10 MET HG2 H 1 2.452 0.007 . 2 . . . . 10 MET HG2 . 21015 1 61 . 1 1 10 10 MET HG3 H 1 2.508 0.005 . 2 . . . . 10 MET HG3 . 21015 1 62 . 1 1 11 11 HIS H H 1 8.570 0.004 . 1 . . . . 11 HIS H . 21015 1 63 . 1 1 11 11 HIS HA H 1 4.697 0.002 . 1 . . . . 11 HIS HA . 21015 1 64 . 1 1 11 11 HIS HB2 H 1 3.118 0.003 . 2 . . . . 11 HIS HB2 . 21015 1 65 . 1 1 11 11 HIS HB3 H 1 3.334 0.004 . 2 . . . . 11 HIS HB3 . 21015 1 66 . 1 1 11 11 HIS HD2 H 1 7.238 0.003 . 1 . . . . 11 HIS HD2 . 21015 1 67 . 1 1 11 11 HIS HE1 H 1 8.287 0.003 . 1 . . . . 11 HIS HE1 . 21015 1 68 . 1 1 12 12 LYS H H 1 8.540 0.002 . 1 . . . . 12 LYS H . 21015 1 69 . 1 1 12 12 LYS HA H 1 4.223 0.006 . 1 . . . . 12 LYS HA . 21015 1 70 . 1 1 12 12 LYS HB2 H 1 1.868 0.003 . 2 . . . . 12 LYS QB . 21015 1 71 . 1 1 12 12 LYS HB3 H 1 1.868 0.003 . 2 . . . . 12 LYS QB . 21015 1 72 . 1 1 12 12 LYS HD2 H 1 1.695 0.002 . 2 . . . . 12 LYS QD . 21015 1 73 . 1 1 12 12 LYS HD3 H 1 1.695 0.002 . 2 . . . . 12 LYS QD . 21015 1 74 . 1 1 12 12 LYS HE2 H 1 2.998 0.004 . 2 . . . . 12 LYS QE . 21015 1 75 . 1 1 12 12 LYS HE3 H 1 2.998 0.004 . 2 . . . . 12 LYS QE . 21015 1 76 . 1 1 12 12 LYS HG2 H 1 1.470 0.008 . 2 . . . . 12 LYS QG . 21015 1 77 . 1 1 12 12 LYS HG3 H 1 1.470 0.008 . 2 . . . . 12 LYS QG . 21015 1 78 . 1 1 13 13 CYS H H 1 8.911 0.005 . 1 . . . . 13 CYSS H . 21015 1 79 . 1 1 13 13 CYS HA H 1 4.457 0.004 . 1 . . . . 13 CYSS HA . 21015 1 80 . 1 1 13 13 CYS HB2 H 1 3.146 0.005 . 2 . . . . 13 CYSS HB2 . 21015 1 81 . 1 1 13 13 CYS HB3 H 1 3.219 0.004 . 2 . . . . 13 CYSS HB3 . 21015 1 82 . 1 1 14 14 VAL H H 1 7.990 0.003 . 1 . . . . 14 VAL H . 21015 1 83 . 1 1 14 14 VAL HA H 1 3.945 0.002 . 1 . . . . 14 VAL HA . 21015 1 84 . 1 1 14 14 VAL HB H 1 2.194 0.005 . 1 . . . . 14 VAL HB . 21015 1 85 . 1 1 14 14 VAL HG11 H 1 0.994 0.004 . 2 . . . . 14 VAL QG1 . 21015 1 86 . 1 1 14 14 VAL HG12 H 1 0.994 0.004 . 2 . . . . 14 VAL QG1 . 21015 1 87 . 1 1 14 14 VAL HG13 H 1 0.994 0.004 . 2 . . . . 14 VAL QG1 . 21015 1 88 . 1 1 14 14 VAL HG21 H 1 1.068 0.003 . 2 . . . . 14 VAL QG2 . 21015 1 89 . 1 1 14 14 VAL HG22 H 1 1.068 0.003 . 2 . . . . 14 VAL QG2 . 21015 1 90 . 1 1 14 14 VAL HG23 H 1 1.068 0.003 . 2 . . . . 14 VAL QG2 . 21015 1 91 . 1 1 15 15 CYS H H 1 7.991 0.002 . 1 . . . . 15 CYSS H . 21015 1 92 . 1 1 15 15 CYS HA H 1 4.610 0.003 . 1 . . . . 15 CYSS HA . 21015 1 93 . 1 1 15 15 CYS HB2 H 1 3.235 0.007 . 1 . . . . 15 CYSS HB2 . 21015 1 94 . 1 1 15 15 CYS HB3 H 1 3.325 0.003 . 1 . . . . 15 CYSS HB3 . 21015 1 95 . 1 1 16 16 LEU H H 1 7.850 0.004 . 1 . . . . 16 LEU H . 21015 1 96 . 1 1 16 16 LEU HA H 1 4.301 0.004 . 1 . . . . 16 LEU HA . 21015 1 97 . 1 1 16 16 LEU HB2 H 1 1.819 0.004 . 2 . . . . 16 LEU QB . 21015 1 98 . 1 1 16 16 LEU HB3 H 1 1.819 0.004 . 2 . . . . 16 LEU QB . 21015 1 99 . 1 1 16 16 LEU HD21 H 1 0.859 0.003 . 2 . . . . 16 LEU HD2 . 21015 1 100 . 1 1 16 16 LEU HD22 H 1 0.859 0.003 . 2 . . . . 16 LEU HD2 . 21015 1 101 . 1 1 16 16 LEU HD23 H 1 0.859 0.003 . 2 . . . . 16 LEU HD2 . 21015 1 102 . 1 1 16 16 LEU HG H 1 1.659 0.003 . 1 . . . . 16 LEU HG . 21015 1 103 . 1 1 17 17 LYS H H 1 8.035 0.004 . 1 . . . . 17 LYS H . 21015 1 104 . 1 1 17 17 LYS HA H 1 4.213 0.004 . 1 . . . . 17 LYS HA . 21015 1 105 . 1 1 17 17 LYS HB2 H 1 2.075 0.003 . 2 . . . . 17 LYS HB2 . 21015 1 106 . 1 1 17 17 LYS HB3 H 1 2.009 0.004 . 2 . . . . 17 LYS HB3 . 21015 1 107 . 1 1 17 17 LYS HD2 H 1 1.739 0.000 . 2 . . . . 17 LYS QD . 21015 1 108 . 1 1 17 17 LYS HD3 H 1 1.739 0.000 . 2 . . . . 17 LYS QD . 21015 1 109 . 1 1 17 17 LYS HE2 H 1 3.045 0.000 . 2 . . . . 17 LYS QE . 21015 1 110 . 1 1 17 17 LYS HE3 H 1 3.045 0.000 . 2 . . . . 17 LYS QE . 21015 1 111 . 1 1 17 17 LYS HG2 H 1 1.436 0.003 . 2 . . . . 17 LYS QG . 21015 1 112 . 1 1 17 17 LYS HG3 H 1 1.436 0.003 . 2 . . . . 17 LYS QG . 21015 1 113 . 1 1 18 18 THR H H 1 8.090 0.003 . 1 . . . . 18 THR H . 21015 1 114 . 1 1 18 18 THR HA H 1 4.518 0.005 . 1 . . . . 18 THR HA . 21015 1 115 . 1 1 18 18 THR HB H 1 4.460 0.003 . 1 . . . . 18 THR HB . 21015 1 116 . 1 1 18 18 THR HG21 H 1 1.121 0.005 . 1 . . . . 18 THR QG2 . 21015 1 117 . 1 1 18 18 THR HG22 H 1 1.121 0.005 . 1 . . . . 18 THR QG2 . 21015 1 118 . 1 1 18 18 THR HG23 H 1 1.121 0.005 . 1 . . . . 18 THR QG2 . 21015 1 119 . 1 1 19 19 CYS H H 1 7.828 0.003 . 1 . . . . 19 CYSS H . 21015 1 120 . 1 1 19 19 CYS HA H 1 4.441 0.002 . 1 . . . . 19 CYSS HA . 21015 1 121 . 1 1 19 19 CYS HB2 H 1 3.019 0.003 . 2 . . . . 19 CYSS HB2 . 21015 1 122 . 1 1 19 19 CYS HB3 H 1 3.446 0.002 . 2 . . . . 19 CYSS HB3 . 21015 1 stop_ save_