data_17726 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17726 _Entry.Title ; conotoxin pc16a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-22 _Entry.Accession_date 2011-06-22 _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 Natalia Dyubankova . . . 17726 2 Eveline Lescrinier . . . 17726 3 Annelies 'Van Der Haegen' . . . 17726 4 Steve Peigneur . . . 17726 5 Jan Tytgat . . . 17726 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' . 17726 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conotoxin . 17726 'Conus pictus' . 17726 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17726 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 17726 '1H chemical shifts' 65 17726 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 . . 2012-04-06 2011-06-24 update BMRB 'update entry citation' 17726 1 . . 2012-01-18 2011-06-24 original author 'original release' 17726 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LER 'BMRB Entry Tracking System' 17726 Uniprot P86942 Uniprot 17726 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17726 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22079220 _Citation.Full_citation . _Citation.Title 'Pc16a, the first characterized peptide from Conus pictus venom, shows a novel disulfide connectivity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full Peptides _Citation.Journal_volume 34 _Citation.Journal_issue 1 _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 106 _Citation.Page_last 113 _Citation.Year 2012 _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 Annelies 'Van Der Haegen' . . . 17726 1 2 Steve Peigneur . . . 17726 1 3 Natalia Dyubankova . . . 17726 1 4 Carolina Moller . . . 17726 1 5 Frank Mari . . . 17726 1 6 Elia Diego-Garcia . . . 17726 1 7 Ryno Naude . . . 17726 1 8 Eveline Lescrinier . . . 17726 1 9 Piet Herdewijn . . . 17726 1 10 Jan Tytgat . . . 17726 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17726 _Assembly.ID 1 _Assembly.Name 'conotoxin pc16a' _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_pc16a 1 $conotoxin_pc16a A . yes native no no . . . 17726 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_pc16a 1 CYS 2 2 SG . 1 conotoxin_pc16a 1 CYS 10 10 SG . conotoxin_pc16a 2 CYS SG . conotoxin_pc16a 10 CYS SG 17726 1 2 disulfide single . 1 conotoxin_pc16a 1 CYS 4 4 SG . 1 conotoxin_pc16a 1 CYS 11 11 SG . conotoxin_pc16a 4 CYS SG . conotoxin_pc16a 11 CYS SG 17726 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_conotoxin_pc16a _Entity.Sf_category entity _Entity.Sf_framecode conotoxin_pc16a _Entity.Entry_ID 17726 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name conotoxin_pc16a _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 SCSCKRNFLCC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; C-terminal amidation Disulfide bonds between Cys2/Cys10 and Cys4/Cys11 ; _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 11 _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 1258.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes UNP P86942 . pc16a . . . . . . . . . . . . . . 17726 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 . SER . 17726 1 2 . CYS . 17726 1 3 . SER . 17726 1 4 . CYS . 17726 1 5 . LYS . 17726 1 6 . ARG . 17726 1 7 . ASN . 17726 1 8 . PHE . 17726 1 9 . LEU . 17726 1 10 . CYS . 17726 1 11 . CYS . 17726 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 . SER 1 1 17726 1 . CYS 2 2 17726 1 . SER 3 3 17726 1 . CYS 4 4 17726 1 . LYS 5 5 17726 1 . ARG 6 6 17726 1 . ASN 7 7 17726 1 . PHE 8 8 17726 1 . LEU 9 9 17726 1 . CYS 10 10 17726 1 . CYS 11 11 17726 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 17726 _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 $conotoxin_pc16a . 1042615 organism . 'Conus pictus' 'Conus pictus' . . Eukaryota Metazoa Conus pictus . . . . . . . . . . . . . . . . . . . . . 17726 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 17726 _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 $conotoxin_pc16a . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Produced by Peptide 2.0' . . 17726 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17726 _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 pc16a' 'natural abundance' . . 1 $conotoxin_pc16a . . 5 . . mg . . . . 17726 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17726 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17726 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 17726 _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 6 . pH 17726 1 pressure 1 . atm 17726 1 temperature 283 . K 17726 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17726 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17726 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17726 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17726 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17726 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17726 2 'structure solution' 17726 2 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 17726 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 17726 _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 Avance . 600 . . . 17726 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 17726 _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 . . . . . . . . . . . . . . . . 17726 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17726 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17726 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 17726 _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 H2O proton . . . . ppm 0.0 internal indirect 0.251449530 . . . . . . . . . 17726 1 H 1 H2O proton . . . . ppm 4.9238 internal direct 1.000000000 . . . . . . . . . 17726 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 17726 _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 2 '2D 1H-1H NOESY' . . . 17726 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 SER HA H 1 3.887 0.02 . 1 . . . A 1 SER HA . 17726 1 2 . 1 1 1 1 SER HB2 H 1 3.658 0.02 . 2 . . . A 1 SER HB2 . 17726 1 3 . 1 1 1 1 SER HB3 H 1 3.472 0.02 . 2 . . . . 1 SER HB3 . 17726 1 4 . 1 1 1 1 SER CA C 13 54.190 0.30 . 1 . . . A 1 SER CA . 17726 1 5 . 1 1 1 1 SER CB C 13 59.950 0.30 . 1 . . . A 1 SER CB . 17726 1 6 . 1 1 2 2 CYS H H 1 8.517 0.02 . 1 . . . . 2 CYS H . 17726 1 7 . 1 1 2 2 CYS HA H 1 4.250 0.02 . 1 . . . A 2 CYS HA . 17726 1 8 . 1 1 2 2 CYS HB2 H 1 2.815 0.02 . 2 . . . A 2 CYS HB2 . 17726 1 9 . 1 1 2 2 CYS HB3 H 1 2.771 0.02 . 2 . . . . 2 CYS HB3 . 17726 1 10 . 1 1 2 2 CYS CA C 13 52.420 0.30 . 1 . . . A 2 CYS CA . 17726 1 11 . 1 1 2 2 CYS CB C 13 39.840 0.30 . 1 . . . A 2 CYS CB . 17726 1 12 . 1 1 3 3 SER H H 1 8.192 0.02 . 1 . . . . 3 SER H . 17726 1 13 . 1 1 3 3 SER HA H 1 4.151 0.02 . 1 . . . A 3 SER HA . 17726 1 14 . 1 1 3 3 SER HB2 H 1 3.450 0.02 . 2 . . . A 3 SER HB2 . 17726 1 15 . 1 1 3 3 SER HB3 H 1 3.268 0.02 . 2 . . . . 3 SER HB3 . 17726 1 16 . 1 1 3 3 SER CA C 13 53.820 0.30 . 1 . . . A 3 SER CA . 17726 1 17 . 1 1 3 3 SER CB C 13 60.750 0.30 . 1 . . . A 3 SER CB . 17726 1 18 . 1 1 4 4 CYS H H 1 8.573 0.02 . 1 . . . . 4 CYS H . 17726 1 19 . 1 1 4 4 CYS HA H 1 3.947 0.02 . 1 . . . A 4 CYS HA . 17726 1 20 . 1 1 4 4 CYS HB2 H 1 2.727 0.02 . 2 . . . A 4 CYS HB2 . 17726 1 21 . 1 1 4 4 CYS HB3 H 1 2.369 0.02 . 2 . . . . 4 CYS HB3 . 17726 1 22 . 1 1 4 4 CYS CA C 13 53.950 0.30 . 1 . . . A 4 CYS CA . 17726 1 23 . 1 1 4 4 CYS CB C 13 35.930 0.30 . 1 . . . A 4 CYS CB . 17726 1 24 . 1 1 5 5 LYS H H 1 7.536 0.02 . 1 . . . . 5 LYS H . 17726 1 25 . 1 1 5 5 LYS HA H 1 3.541 0.02 . 1 . . . A 5 LYS HA . 17726 1 26 . 1 1 5 5 LYS HB2 H 1 1.221 0.02 . 2 . . . A 5 LYS HB2 . 17726 1 27 . 1 1 5 5 LYS HB3 H 1 1.149 0.02 . 2 . . . . 5 LYS HB3 . 17726 1 28 . 1 1 5 5 LYS HG2 H 1 0.925 0.02 . 2 . . . A 5 LYS HG2 . 17726 1 29 . 1 1 5 5 LYS HG3 H 1 0.925 0.02 . 2 . . . . 5 LYS HG3 . 17726 1 30 . 1 1 5 5 LYS HE2 H 1 2.456 0.02 . 2 . . . A 5 LYS HE2 . 17726 1 31 . 1 1 5 5 LYS HE3 H 1 2.456 0.02 . 2 . . . . 5 LYS HE3 . 17726 1 32 . 1 1 5 5 LYS HZ1 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ1 . 17726 1 33 . 1 1 5 5 LYS HZ2 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ2 . 17726 1 34 . 1 1 5 5 LYS HZ3 H 1 7.092 0.02 . 1 . . . A 5 LYS HZ3 . 17726 1 35 . 1 1 5 5 LYS CA C 13 55.070 0.30 . 1 . . . A 5 LYS CA . 17726 1 36 . 1 1 5 5 LYS CB C 13 29.400 0.30 . 1 . . . A 5 LYS CB . 17726 1 37 . 1 1 5 5 LYS CG C 13 25.600 0.30 . 1 . . . A 5 LYS CG . 17726 1 38 . 1 1 5 5 LYS CE C 13 38.600 0.30 . 1 . . . A 5 LYS CE . 17726 1 39 . 1 1 6 6 ARG H H 1 6.812 0.02 . 1 . . . . 6 ARG H . 17726 1 40 . 1 1 6 6 ARG HA H 1 3.840 0.02 . 1 . . . A 6 ARG HA . 17726 1 41 . 1 1 6 6 ARG HB2 H 1 1.067 0.02 . 2 . . . A 6 ARG HB2 . 17726 1 42 . 1 1 6 6 ARG HB3 H 1 1.150 0.02 . 2 . . . . 6 ARG HB3 . 17726 1 43 . 1 1 6 6 ARG HG2 H 1 1.269 0.02 . 2 . . . A 6 ARG HG2 . 17726 1 44 . 1 1 6 6 ARG HG3 H 1 1.475 0.02 . 2 . . . . 6 ARG HG3 . 17726 1 45 . 1 1 6 6 ARG HD2 H 1 2.714 0.02 . 2 . . . A 6 ARG HD2 . 17726 1 46 . 1 1 6 6 ARG HD3 H 1 2.714 0.02 . 2 . . . . 6 ARG HD3 . 17726 1 47 . 1 1 6 6 ARG CA C 13 53.270 0.30 . 1 . . . A 6 ARG CA . 17726 1 48 . 1 1 6 6 ARG CB C 13 28.500 0.30 . 1 . . . A 6 ARG CB . 17726 1 49 . 1 1 6 6 ARG CG C 13 24.500 0.30 . 1 . . . A 6 ARG CG . 17726 1 50 . 1 1 6 6 ARG CD C 13 40.100 0.30 . 1 . . . A 6 ARG CD . 17726 1 51 . 1 1 7 7 ASN H H 1 7.496 0.02 . 1 . . . . 7 ASN H . 17726 1 52 . 1 1 7 7 ASN HA H 1 4.273 0.02 . 1 . . . A 7 ASN HA . 17726 1 53 . 1 1 7 7 ASN HB2 H 1 2.464 0.02 . 2 . . . A 7 ASN HB2 . 17726 1 54 . 1 1 7 7 ASN HB3 H 1 2.220 0.02 . 2 . . . . 7 ASN HB3 . 17726 1 55 . 1 1 7 7 ASN CA C 13 49.680 0.30 . 1 . . . A 7 ASN CA . 17726 1 56 . 1 1 7 7 ASN CB C 13 36.710 0.30 . 1 . . . A 7 ASN CB . 17726 1 57 . 1 1 8 8 PHE H H 1 8.342 0.02 . 1 . . . . 8 PHE H . 17726 1 58 . 1 1 8 8 PHE HA H 1 4.291 0.02 . 1 . . . A 8 PHE HA . 17726 1 59 . 1 1 8 8 PHE HB2 H 1 2.784 0.02 . 2 . . . A 8 PHE HB2 . 17726 1 60 . 1 1 8 8 PHE HB3 H 1 2.619 0.02 . 2 . . . . 8 PHE HB3 . 17726 1 61 . 1 1 8 8 PHE HD1 H 1 6.791 0.02 . 3 . . . A 8 PHE HD1 . 17726 1 62 . 1 1 8 8 PHE HD2 H 1 6.791 0.02 . 3 . . . A 8 PHE HD2 . 17726 1 63 . 1 1 8 8 PHE HE1 H 1 6.852 0.02 . 3 . . . A 8 PHE HE1 . 17726 1 64 . 1 1 8 8 PHE HE2 H 1 6.852 0.02 . 3 . . . A 8 PHE HE2 . 17726 1 65 . 1 1 8 8 PHE CA C 13 56.870 0.30 . 1 . . . A 8 PHE CA . 17726 1 66 . 1 1 8 8 PHE CB C 13 35.310 0.30 . 1 . . . A 8 PHE CB . 17726 1 67 . 1 1 8 8 PHE CD1 C 13 128.730 0.30 . 3 . . . A 8 PHE CD1 . 17726 1 68 . 1 1 8 8 PHE CD2 C 13 128.730 0.30 . 3 . . . A 8 PHE CD2 . 17726 1 69 . 1 1 8 8 PHE CE1 C 13 128.420 0.30 . 3 . . . A 8 PHE CE1 . 17726 1 70 . 1 1 8 8 PHE CE2 C 13 128.420 0.30 . 3 . . . A 8 PHE CE2 . 17726 1 71 . 1 1 9 9 LEU H H 1 7.416 0.02 . 1 . . . . 9 LEU H . 17726 1 72 . 1 1 9 9 LEU HA H 1 3.503 0.02 . 1 . . . A 9 LEU HA . 17726 1 73 . 1 1 9 9 LEU HB2 H 1 1.083 0.02 . 2 . . . A 9 LEU HB2 . 17726 1 74 . 1 1 9 9 LEU HB3 H 1 0.917 0.02 . 2 . . . . 9 LEU HB3 . 17726 1 75 . 1 1 9 9 LEU HG H 1 0.742 0.02 . 1 . . . A 9 LEU HG . 17726 1 76 . 1 1 9 9 LEU HD11 H 1 0.363 0.02 . 2 . . . A 9 LEU HD11 . 17726 1 77 . 1 1 9 9 LEU HD12 H 1 0.363 0.02 . 2 . . . A 9 LEU HD12 . 17726 1 78 . 1 1 9 9 LEU HD13 H 1 0.363 0.02 . 2 . . . A 9 LEU HD13 . 17726 1 79 . 1 1 9 9 LEU HD21 H 1 0.265 0.02 . 2 . . . A 9 LEU HD21 . 17726 1 80 . 1 1 9 9 LEU HD22 H 1 0.265 0.02 . 2 . . . A 9 LEU HD22 . 17726 1 81 . 1 1 9 9 LEU HD23 H 1 0.265 0.02 . 2 . . . A 9 LEU HD23 . 17726 1 82 . 1 1 9 9 LEU CA C 13 53.350 0.30 . 1 . . . A 9 LEU CA . 17726 1 83 . 1 1 9 9 LEU CB C 13 38.030 0.30 . 1 . . . A 9 LEU CB . 17726 1 84 . 1 1 9 9 LEU CG C 13 23.620 0.30 . 1 . . . A 9 LEU CG . 17726 1 85 . 1 1 9 9 LEU CD1 C 13 22.070 0.30 . 2 . . . A 9 LEU CD1 . 17726 1 86 . 1 1 9 9 LEU CD2 C 13 19.910 0.30 . 2 . . . A 9 LEU CD2 . 17726 1 87 . 1 1 10 10 CYS H H 1 7.738 0.02 . 1 . . . . 10 CYS H . 17726 1 88 . 1 1 10 10 CYS HA H 1 3.988 0.02 . 1 . . . A 10 CYS HA . 17726 1 89 . 1 1 10 10 CYS HB2 H 1 2.692 0.02 . 2 . . . A 10 CYS HB2 . 17726 1 90 . 1 1 10 10 CYS HB3 H 1 2.586 0.02 . 2 . . . . 10 CYS HB3 . 17726 1 91 . 1 1 10 10 CYS CA C 13 52.880 0.30 . 1 . . . A 10 CYS CA . 17726 1 92 . 1 1 10 10 CYS CB C 13 39.680 0.30 . 1 . . . A 10 CYS CB . 17726 1 93 . 1 1 11 11 CYS H H 1 7.163 0.02 . 1 . . . . 11 CYS H . 17726 1 94 . 1 1 11 11 CYS HA H 1 4.015 0.02 . 1 . . . A 11 CYS HA . 17726 1 95 . 1 1 11 11 CYS HB2 H 1 2.818 0.02 . 2 . . . A 11 CYS HB2 . 17726 1 96 . 1 1 11 11 CYS HB3 H 1 2.423 0.02 . 2 . . . . 11 CYS HB3 . 17726 1 97 . 1 1 11 11 CYS CA C 13 53.900 0.30 . 1 . . . A 11 CYS CA . 17726 1 98 . 1 1 11 11 CYS CB C 13 39.990 0.30 . 1 . . . A 11 CYS CB . 17726 1 stop_ save_