data_30508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30508 _Entry.Title ; NMR Solution Structure of vil14a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-16 _Entry.Accession_date 2018-08-16 _Entry.Last_release_date 2018-08-27 _Entry.Original_release_date 2018-08-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30508 stop_ 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.ORCID _Entry_author.Entry_ID 1 S. Dovell S. . . . 30508 2 F. Mari F. . . . 30508 3 C. Moller C. . . . 30508 4 C. Melaun C. . . . 30508 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cone snails' . 30508 'F14 conotoxins' . 30508 R-superfamily . 30508 TOXIN . 30508 nanoNMR . 30508 'structural convergence' . 30508 vil14a . 30508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 142 30508 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 . . 2018-08-31 . original BMRB . 30508 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6EFE . 30508 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30508 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.peptides.2018.06.002 _Citation.PubMed_ID 30040981 _Citation.Full_citation . _Citation.Title ; Definition of the R-superfamily of conotoxins: Structural convergence of helix-loop-helix peptidic scaffolds. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full . _Citation.Journal_volume 107 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-5169 _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 75 _Citation.Page_last 82 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Moller C. . . . 30508 1 2 S. Dovell S. . . . 30508 1 3 C. Melaun C. . . . 30508 1 4 F. Mari F. . . . 30508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30508 _Assembly.ID 1 _Assembly.Name 'Kappa-conotoxin vil14a' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A A yes . . . . . . 30508 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_asym_ID_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_asym_ID_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 . 1 CYS 6 6 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30508 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 30508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30508 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GGLGRCIYNCMNSGGGLSFI QCKTMCY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2879.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 30508 1 2 . GLY . 30508 1 3 . LEU . 30508 1 4 . GLY . 30508 1 5 . ARG . 30508 1 6 . CYS . 30508 1 7 . ILE . 30508 1 8 . TYR . 30508 1 9 . ASN . 30508 1 10 . CYS . 30508 1 11 . MET . 30508 1 12 . ASN . 30508 1 13 . SER . 30508 1 14 . GLY . 30508 1 15 . GLY . 30508 1 16 . GLY . 30508 1 17 . LEU . 30508 1 18 . SER . 30508 1 19 . PHE . 30508 1 20 . ILE . 30508 1 21 . GLN . 30508 1 22 . CYS . 30508 1 23 . LYS . 30508 1 24 . THR . 30508 1 25 . MET . 30508 1 26 . CYS . 30508 1 27 . TYR . 30508 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 30508 1 . GLY 2 2 30508 1 . LEU 3 3 30508 1 . GLY 4 4 30508 1 . ARG 5 5 30508 1 . CYS 6 6 30508 1 . ILE 7 7 30508 1 . TYR 8 8 30508 1 . ASN 9 9 30508 1 . CYS 10 10 30508 1 . MET 11 11 30508 1 . ASN 12 12 30508 1 . SER 13 13 30508 1 . GLY 14 14 30508 1 . GLY 15 15 30508 1 . GLY 16 16 30508 1 . LEU 17 17 30508 1 . SER 18 18 30508 1 . PHE 19 19 30508 1 . ILE 20 20 30508 1 . GLN 21 21 30508 1 . CYS 22 22 30508 1 . LYS 23 23 30508 1 . THR 24 24 30508 1 . MET 25 25 30508 1 . CYS 26 26 30508 1 . TYR 27 27 30508 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 30508 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 257347 organism . 'Conus villepinii' "Villepin's cone" . . Eukaryota Metazoa Conus villepinii . . . . . . . . . . . . . 30508 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 30508 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . . . . . . . . . . . . . . . . . . 30508 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30508 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM NA peptide, 0.11 mM TSP, 90% H2O/10% D2O' _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 peptide 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30508 1 2 TSP 'natural abundance' . . . . . . 0.11 . . mM . . . . 30508 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 30508 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'water solution' 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 3.6 . pH 30508 1 pressure 1 . atm 30508 1 temperature 298 . K 30508 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30508 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.19 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30508 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30508 1 'structure calculation' 30508 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30508 _Software.ID 2 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30508 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30508 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30508 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30508 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 500 . . . 30508 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 30508 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30508 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30508 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30508 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30508 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30508 _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 $chem_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-1H NOESY' . . . 30508 1 2 '2D 1H-1H TOCSY' . . . 30508 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.Ambiguity_set_ID _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 2 2 GLY H H 1 8.67 . . 1 . . . . A 2 GLY H . 30508 1 2 . 1 1 2 2 GLY HA3 H 1 4.06 . . . . . . . A 2 GLY HA3 . 30508 1 3 . 1 1 3 3 LEU H H 1 8.49 . . 1 . . . . A 3 LEU H . 30508 1 4 . 1 1 3 3 LEU HA H 1 4.31 . . 1 . . . . A 3 LEU HA . 30508 1 5 . 1 1 3 3 LEU HB3 H 1 1.65 . . . . . . . A 3 LEU HB3 . 30508 1 6 . 1 1 3 3 LEU HG H 1 0.88 . . 1 . . . . A 3 LEU HG . 30508 1 7 . 1 1 4 4 GLY H H 1 8.52 . . 1 . . . . A 4 GLY H . 30508 1 8 . 1 1 4 4 GLY HA2 H 1 3.84 . . . . . . . A 4 GLY HA2 . 30508 1 9 . 1 1 4 4 GLY HA3 H 1 4.00 . . . . . . . A 4 GLY HA3 . 30508 1 10 . 1 1 5 5 ARG H H 1 8.21 . . 1 . . . . A 5 ARG H . 30508 1 11 . 1 1 5 5 ARG HA H 1 4.21 . . 1 . . . . A 5 ARG HA . 30508 1 12 . 1 1 5 5 ARG HB3 H 1 1.86 . . . . . . . A 5 ARG HB3 . 30508 1 13 . 1 1 5 5 ARG HG3 H 1 1.67 . . . . . . . A 5 ARG HG3 . 30508 1 14 . 1 1 5 5 ARG HD3 H 1 3.19 . . . . . . . A 5 ARG HD3 . 30508 1 15 . 1 1 5 5 ARG HE H 1 7.20 . . 1 . . . . A 5 ARG HE . 30508 1 16 . 1 1 6 6 CYS H H 1 8.14 . . 1 . . . . A 6 CYS H . 30508 1 17 . 1 1 6 6 CYS HA H 1 4.23 . . 1 . . . . A 6 CYS HA . 30508 1 18 . 1 1 6 6 CYS HB2 H 1 3.18 . . . . . . . A 6 CYS HB2 . 30508 1 19 . 1 1 6 6 CYS HB3 H 1 3.28 . . . . . . . A 6 CYS HB3 . 30508 1 20 . 1 1 7 7 ILE H H 1 8.52 . . 1 . . . . A 7 ILE H . 30508 1 21 . 1 1 7 7 ILE HA H 1 3.39 . . 1 . . . . A 7 ILE HA . 30508 1 22 . 1 1 7 7 ILE HB H 1 1.90 . . 1 . . . . A 7 ILE HB . 30508 1 23 . 1 1 7 7 ILE HG12 H 1 0.84 . . . . . . . A 7 ILE HG12 . 30508 1 24 . 1 1 7 7 ILE HG13 H 1 1.78 . . . . . . . A 7 ILE HG13 . 30508 1 25 . 1 1 7 7 ILE HG21 H 1 0.73 . . 1 . . . . A 7 ILE HG21 . 30508 1 26 . 1 1 7 7 ILE HG22 H 1 0.73 . . 1 . . . . A 7 ILE HG22 . 30508 1 27 . 1 1 7 7 ILE HG23 H 1 0.73 . . 1 . . . . A 7 ILE HG23 . 30508 1 28 . 1 1 7 7 ILE HD11 H 1 0.60 . . 1 . . . . A 7 ILE HD11 . 30508 1 29 . 1 1 7 7 ILE HD12 H 1 0.60 . . 1 . . . . A 7 ILE HD12 . 30508 1 30 . 1 1 7 7 ILE HD13 H 1 0.60 . . 1 . . . . A 7 ILE HD13 . 30508 1 31 . 1 1 8 8 TYR H H 1 8.33 . . 1 . . . . A 8 TYR H . 30508 1 32 . 1 1 8 8 TYR HA H 1 4.08 . . 1 . . . . A 8 TYR HA . 30508 1 33 . 1 1 8 8 TYR HB2 H 1 3.03 . . . . . . . A 8 TYR HB2 . 30508 1 34 . 1 1 8 8 TYR HB3 H 1 3.14 . . . . . . . A 8 TYR HB3 . 30508 1 35 . 1 1 8 8 TYR HD1 H 1 7.14 . . 2 . . . . A 8 TYR HD1 . 30508 1 36 . 1 1 8 8 TYR HE1 H 1 6.82 . . 2 . . . . A 8 TYR HE1 . 30508 1 37 . 1 1 9 9 ASN H H 1 8.68 . . 1 . . . . A 9 ASN H . 30508 1 38 . 1 1 9 9 ASN HA H 1 4.38 . . 1 . . . . A 9 ASN HA . 30508 1 39 . 1 1 9 9 ASN HB2 H 1 2.83 . . . . . . . A 9 ASN HB2 . 30508 1 40 . 1 1 9 9 ASN HB3 H 1 2.94 . . . . . . . A 9 ASN HB3 . 30508 1 41 . 1 1 9 9 ASN HD21 H 1 7.65 . . . . . . . A 9 ASN HD21 . 30508 1 42 . 1 1 9 9 ASN HD22 H 1 6.89 . . . . . . . A 9 ASN HD22 . 30508 1 43 . 1 1 10 10 CYS H H 1 8.31 . . 1 . . . . A 10 CYS H . 30508 1 44 . 1 1 10 10 CYS HA H 1 4.08 . . 1 . . . . A 10 CYS HA . 30508 1 45 . 1 1 10 10 CYS HB2 H 1 3.09 . . . . . . . A 10 CYS HB2 . 30508 1 46 . 1 1 10 10 CYS HB3 H 1 3.22 . . . . . . . A 10 CYS HB3 . 30508 1 47 . 1 1 11 11 MET H H 1 8.80 . . 1 . . . . A 11 MET H . 30508 1 48 . 1 1 11 11 MET HA H 1 4.21 . . 1 . . . . A 11 MET HA . 30508 1 49 . 1 1 11 11 MET HB3 H 1 2.00 . . . . . . . A 11 MET HB3 . 30508 1 50 . 1 1 11 11 MET HG2 H 1 2.44 . . . . . . . A 11 MET HG2 . 30508 1 51 . 1 1 11 11 MET HG3 H 1 2.75 . . . . . . . A 11 MET HG3 . 30508 1 52 . 1 1 11 11 MET HE1 H 1 2.14 . . 1 . . . . A 11 MET HE1 . 30508 1 53 . 1 1 11 11 MET HE2 H 1 2.14 . . 1 . . . . A 11 MET HE2 . 30508 1 54 . 1 1 11 11 MET HE3 H 1 2.14 . . 1 . . . . A 11 MET HE3 . 30508 1 55 . 1 1 12 12 ASN H H 1 7.65 . . 1 . . . . A 12 ASN H . 30508 1 56 . 1 1 12 12 ASN HA H 1 4.58 . . 1 . . . . A 12 ASN HA . 30508 1 57 . 1 1 12 12 ASN HB2 H 1 2.81 . . . . . . . A 12 ASN HB2 . 30508 1 58 . 1 1 12 12 ASN HB3 H 1 2.97 . . . . . . . A 12 ASN HB3 . 30508 1 59 . 1 1 12 12 ASN HD21 H 1 6.87 . . . . . . . A 12 ASN HD21 . 30508 1 60 . 1 1 12 12 ASN HD22 H 1 6.50 . . . . . . . A 12 ASN HD22 . 30508 1 61 . 1 1 13 13 SER H H 1 7.51 . . 1 . . . . A 13 SER H . 30508 1 62 . 1 1 13 13 SER HA H 1 4.47 . . 1 . . . . A 13 SER HA . 30508 1 63 . 1 1 13 13 SER HB3 H 1 4.16 . . . . . . . A 13 SER HB3 . 30508 1 64 . 1 1 14 14 GLY H H 1 8.40 . . 1 . . . . A 14 GLY H . 30508 1 65 . 1 1 14 14 GLY HA2 H 1 3.85 . . . . . . . A 14 GLY HA2 . 30508 1 66 . 1 1 14 14 GLY HA3 H 1 4.22 . . . . . . . A 14 GLY HA3 . 30508 1 67 . 1 1 15 15 GLY H H 1 8.33 . . 1 . . . . A 15 GLY H . 30508 1 68 . 1 1 15 15 GLY HA2 H 1 3.81 . . . . . . . A 15 GLY HA2 . 30508 1 69 . 1 1 15 15 GLY HA3 H 1 4.08 . . . . . . . A 15 GLY HA3 . 30508 1 70 . 1 1 16 16 GLY H H 1 8.49 . . 1 . . . . A 16 GLY H . 30508 1 71 . 1 1 16 16 GLY HA2 H 1 3.85 . . . . . . . A 16 GLY HA2 . 30508 1 72 . 1 1 16 16 GLY HA3 H 1 3.94 . . . . . . . A 16 GLY HA3 . 30508 1 73 . 1 1 17 17 LEU H H 1 7.76 . . 1 . . . . A 17 LEU H . 30508 1 74 . 1 1 17 17 LEU HA H 1 4.42 . . 1 . . . . A 17 LEU HA . 30508 1 75 . 1 1 17 17 LEU HB2 H 1 1.51 . . . . . . . A 17 LEU HB2 . 30508 1 76 . 1 1 17 17 LEU HB3 H 1 1.67 . . . . . . . A 17 LEU HB3 . 30508 1 77 . 1 1 17 17 LEU HG H 1 1.44 . . 1 . . . . A 17 LEU HG . 30508 1 78 . 1 1 17 17 LEU HD11 H 1 0.82 . . . . . . . A 17 LEU HD11 . 30508 1 79 . 1 1 17 17 LEU HD12 H 1 0.82 . . . . . . . A 17 LEU HD12 . 30508 1 80 . 1 1 17 17 LEU HD13 H 1 0.82 . . . . . . . A 17 LEU HD13 . 30508 1 81 . 1 1 17 17 LEU HD21 H 1 0.74 . . . . . . . A 17 LEU HD21 . 30508 1 82 . 1 1 17 17 LEU HD22 H 1 0.74 . . . . . . . A 17 LEU HD22 . 30508 1 83 . 1 1 17 17 LEU HD23 H 1 0.74 . . . . . . . A 17 LEU HD23 . 30508 1 84 . 1 1 18 18 SER H H 1 8.70 . . 1 . . . . A 18 SER H . 30508 1 85 . 1 1 18 18 SER HA H 1 4.54 . . 1 . . . . A 18 SER HA . 30508 1 86 . 1 1 18 18 SER HB2 H 1 4.04 . . . . . . . A 18 SER HB2 . 30508 1 87 . 1 1 18 18 SER HB3 H 1 4.41 . . . . . . . A 18 SER HB3 . 30508 1 88 . 1 1 19 19 PHE H H 1 9.06 . . 1 . . . . A 19 PHE H . 30508 1 89 . 1 1 19 19 PHE HA H 1 4.33 . . 1 . . . . A 19 PHE HA . 30508 1 90 . 1 1 19 19 PHE HB2 H 1 3.02 . . . . . . . A 19 PHE HB2 . 30508 1 91 . 1 1 19 19 PHE HB3 H 1 3.26 . . . . . . . A 19 PHE HB3 . 30508 1 92 . 1 1 19 19 PHE HD1 H 1 7.22 . . . . . . . A 19 PHE HD1 . 30508 1 93 . 1 1 19 19 PHE HE1 H 1 7.34 . . . . . . . A 19 PHE HE1 . 30508 1 94 . 1 1 20 20 ILE H H 1 8.19 . . 1 . . . . A 20 ILE H . 30508 1 95 . 1 1 20 20 ILE HA H 1 3.65 . . 1 . . . . A 20 ILE HA . 30508 1 96 . 1 1 20 20 ILE HB H 1 1.88 . . 1 . . . . A 20 ILE HB . 30508 1 97 . 1 1 20 20 ILE HG12 H 1 1.40 . . . . . . . A 20 ILE HG12 . 30508 1 98 . 1 1 20 20 ILE HG13 H 1 1.60 . . . . . . . A 20 ILE HG13 . 30508 1 99 . 1 1 20 20 ILE HG21 H 1 0.94 . . 1 . . . . A 20 ILE HG21 . 30508 1 100 . 1 1 20 20 ILE HG22 H 1 0.94 . . 1 . . . . A 20 ILE HG22 . 30508 1 101 . 1 1 20 20 ILE HG23 H 1 0.94 . . 1 . . . . A 20 ILE HG23 . 30508 1 102 . 1 1 21 21 GLN H H 1 7.76 . . 1 . . . . A 21 GLN H . 30508 1 103 . 1 1 21 21 GLN HA H 1 4.02 . . 1 . . . . A 21 GLN HA . 30508 1 104 . 1 1 21 21 GLN HB3 H 1 1.88 . . . . . . . A 21 GLN HB3 . 30508 1 105 . 1 1 21 21 GLN HG3 H 1 2.35 . . . . . . . A 21 GLN HG3 . 30508 1 106 . 1 1 21 21 GLN HE21 H 1 7.48 . . . . . . . A 21 GLN HE21 . 30508 1 107 . 1 1 21 21 GLN HE22 H 1 6.48 . . . . . . . A 21 GLN HE22 . 30508 1 108 . 1 1 22 22 CYS H H 1 8.52 . . 1 . . . . A 22 CYS H . 30508 1 109 . 1 1 22 22 CYS HA H 1 4.44 . . 1 . . . . A 22 CYS HA . 30508 1 110 . 1 1 22 22 CYS HB2 H 1 2.66 . . . . . . . A 22 CYS HB2 . 30508 1 111 . 1 1 22 22 CYS HB3 H 1 2.88 . . . . . . . A 22 CYS HB3 . 30508 1 112 . 1 1 23 23 LYS H H 1 8.88 . . 1 . . . . A 23 LYS H . 30508 1 113 . 1 1 23 23 LYS HA H 1 3.56 . . 1 . . . . A 23 LYS HA . 30508 1 114 . 1 1 23 23 LYS HB2 H 1 1.52 . . . . . . . A 23 LYS HB2 . 30508 1 115 . 1 1 23 23 LYS HB3 H 1 1.61 . . . . . . . A 23 LYS HB3 . 30508 1 116 . 1 1 23 23 LYS HG3 H 1 1.19 . . . . . . . A 23 LYS HG3 . 30508 1 117 . 1 1 23 23 LYS HD3 H 1 1.32 . . . . . . . A 23 LYS HD3 . 30508 1 118 . 1 1 23 23 LYS HE3 H 1 2.80 . . . . . . . A 23 LYS HE3 . 30508 1 119 . 1 1 24 24 THR H H 1 7.63 . . 1 . . . . A 24 THR H . 30508 1 120 . 1 1 24 24 THR HA H 1 4.29 . . 1 . . . . A 24 THR HA . 30508 1 121 . 1 1 24 24 THR HB H 1 3.95 . . 1 . . . . A 24 THR HB . 30508 1 122 . 1 1 24 24 THR HG21 H 1 1.27 . . 1 . . . . A 24 THR HG1 . 30508 1 123 . 1 1 24 24 THR HG22 H 1 1.27 . . 1 . . . . A 24 THR HG1 . 30508 1 124 . 1 1 24 24 THR HG23 H 1 1.27 . . 1 . . . . A 24 THR HG1 . 30508 1 125 . 1 1 25 25 MET H H 1 7.66 . . 1 . . . . A 25 MET H . 30508 1 126 . 1 1 25 25 MET HA H 1 4.24 . . 1 . . . . A 25 MET HA . 30508 1 127 . 1 1 25 25 MET HB3 H 1 2.21 . . . . . . . A 25 MET HB3 . 30508 1 128 . 1 1 25 25 MET HG2 H 1 2.57 . . . . . . . A 25 MET HG2 . 30508 1 129 . 1 1 25 25 MET HG3 H 1 2.64 . . . . . . . A 25 MET HG3 . 30508 1 130 . 1 1 25 25 MET HE1 H 1 2.01 . . 1 . . . . A 25 MET HE1 . 30508 1 131 . 1 1 25 25 MET HE2 H 1 2.01 . . 1 . . . . A 25 MET HE2 . 30508 1 132 . 1 1 25 25 MET HE3 H 1 2.01 . . 1 . . . . A 25 MET HE3 . 30508 1 133 . 1 1 26 26 CYS H H 1 7.65 . . 1 . . . . A 26 CYS H . 30508 1 134 . 1 1 26 26 CYS HA H 1 4.37 . . 1 . . . . A 26 CYS HA . 30508 1 135 . 1 1 26 26 CYS HB2 H 1 2.97 . . . . . . . A 26 CYS HB2 . 30508 1 136 . 1 1 26 26 CYS HB3 H 1 3.05 . . . . . . . A 26 CYS HB3 . 30508 1 137 . 1 1 27 27 TYR H H 1 7.65 . . 1 . . . . A 27 TYR H . 30508 1 138 . 1 1 27 27 TYR HA H 1 4.87 . . 1 . . . . A 27 TYR HA . 30508 1 139 . 1 1 27 27 TYR HB2 H 1 2.35 . . . . . . . A 27 TYR HB2 . 30508 1 140 . 1 1 27 27 TYR HB3 H 1 2.81 . . . . . . . A 27 TYR HB3 . 30508 1 141 . 1 1 27 27 TYR HD1 H 1 7.17 . . . . . . . A 27 TYR HD1 . 30508 1 142 . 1 1 27 27 TYR HE1 H 1 6.79 . . . . . . . A 27 TYR HE1 . 30508 1 stop_ save_