data_5039 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5039 _Entry.Title ; Solution Structure of Ptu1, a Toxin from the Assassin bug Peirates turpis that blocks the Voltage-sensitive Calcium Channel N-type ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-05-31 _Entry.Accession_date 2001-05-31 _Entry.Last_release_date 2002-04-04 _Entry.Original_release_date 2002-04-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Cedric Bernard . . . 5039 2 Gerardo Corzo . . . 5039 3 Amor Mosbah . . . 5039 4 Terumi Nakajima . . . 5039 5 Herve Darbon . . . 5039 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5039 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 169 5039 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 . . 2002-04-04 2001-05-31 original author . 5039 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5039 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21526409 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of Ptu1, a Toxin from the Assassin bug Peirates turpis that blocks the Voltage-sensitive Calcium Channel N-type ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 43 _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 12795 _Citation.Page_last 12800 _Citation.Year 2001 _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 Cedric Bernard . . . 5039 1 2 Gerardo Corzo . . . 5039 1 3 Amor Mosbah . . . 5039 1 4 Terumi Nakajima . . . 5039 1 5 Herve Darbon . . . 5039 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'assassin bugs toxin' 5039 1 NMR 5039 1 'N-type calcium channel' 5039 1 'structure determination' 5039 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ptu1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ptu1 _Assembly.Entry_ID 5039 _Assembly.ID 1 _Assembly.Name 'Peirates turpis toxin 1' _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5039 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ptu1 1 $ptu1 . . . native . . . . . 5039 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Peirates turpis toxin 1' system 5039 1 ptu1 abbreviation 5039 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'N-type calcium channel blocker' 5039 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ptu1 _Entity.Sf_category entity _Entity.Sf_framecode ptu1 _Entity.Entry_ID 5039 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'assassin bug toxin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AEKDCIAPGAPCFGTDKPCC NPRAWCSSYANKCL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1I26 . "Solution Structure Of Ptu-1, A Toxin From The Assassin Bugs Peirates Turpis That Blocks The Voltage Sensitive Calcium Channel N" . . . . . 100.00 34 100.00 100.00 6.39e-15 . . . . 5039 1 2 no SP P58606 . "RecName: Full=Toxin Ptu1 [Peirates turpis]" . . . . . 100.00 34 100.00 100.00 6.39e-15 . . . . 5039 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'assassin bug toxin' common 5039 1 Ptu1 abbreviation 5039 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 . ALA . 5039 1 2 . GLU . 5039 1 3 . LYS . 5039 1 4 . ASP . 5039 1 5 . CYS . 5039 1 6 . ILE . 5039 1 7 . ALA . 5039 1 8 . PRO . 5039 1 9 . GLY . 5039 1 10 . ALA . 5039 1 11 . PRO . 5039 1 12 . CYS . 5039 1 13 . PHE . 5039 1 14 . GLY . 5039 1 15 . THR . 5039 1 16 . ASP . 5039 1 17 . LYS . 5039 1 18 . PRO . 5039 1 19 . CYS . 5039 1 20 . CYS . 5039 1 21 . ASN . 5039 1 22 . PRO . 5039 1 23 . ARG . 5039 1 24 . ALA . 5039 1 25 . TRP . 5039 1 26 . CYS . 5039 1 27 . SER . 5039 1 28 . SER . 5039 1 29 . TYR . 5039 1 30 . ALA . 5039 1 31 . ASN . 5039 1 32 . LYS . 5039 1 33 . CYS . 5039 1 34 . LEU . 5039 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 . ALA 1 1 5039 1 . GLU 2 2 5039 1 . LYS 3 3 5039 1 . ASP 4 4 5039 1 . CYS 5 5 5039 1 . ILE 6 6 5039 1 . ALA 7 7 5039 1 . PRO 8 8 5039 1 . GLY 9 9 5039 1 . ALA 10 10 5039 1 . PRO 11 11 5039 1 . CYS 12 12 5039 1 . PHE 13 13 5039 1 . GLY 14 14 5039 1 . THR 15 15 5039 1 . ASP 16 16 5039 1 . LYS 17 17 5039 1 . PRO 18 18 5039 1 . CYS 19 19 5039 1 . CYS 20 20 5039 1 . ASN 21 21 5039 1 . PRO 22 22 5039 1 . ARG 23 23 5039 1 . ALA 24 24 5039 1 . TRP 25 25 5039 1 . CYS 26 26 5039 1 . SER 27 27 5039 1 . SER 28 28 5039 1 . TYR 29 29 5039 1 . ALA 30 30 5039 1 . ASN 31 31 5039 1 . LYS 32 32 5039 1 . CYS 33 33 5039 1 . LEU 34 34 5039 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 5039 _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 $ptu1 . 181095 organism . 'Peirates turpis' . . . Eukaryota Metazoa Peirates turpis . . . . . . . . . . . . . . . . . . ; There is no taxonomy ID for Peirates turpis at NCBI website on 2001-06-01. As for assassin bugs, it was found: Reduviidae (Rank: family); Taxonomy ID: 27479. ; . . 5039 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 5039 _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 $ptu1 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5039 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5039 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'assassin bug toxin' . . . 1 $ptu1 . . 3.7 . . mM . . . . 5039 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5039 _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 0.2 n/a 5039 1 temperature 300 0.5 K 5039 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5039 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5039 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker . . 500 . . . 5039 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 5039 _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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5039 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5039 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 5039 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5039 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5039 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 ALA HA H 1 4.060 0.000 . 1 . . . . . . . . 5039 1 2 . 1 1 1 1 ALA HB1 H 1 1.487 0.001 . 1 . . . . . . . . 5039 1 3 . 1 1 1 1 ALA HB2 H 1 1.487 0.001 . 1 . . . . . . . . 5039 1 4 . 1 1 1 1 ALA HB3 H 1 1.487 0.001 . 1 . . . . . . . . 5039 1 5 . 1 1 2 2 GLU H H 1 8.749 0.000 . 1 . . . . . . . . 5039 1 6 . 1 1 2 2 GLU HA H 1 4.362 0.000 . 1 . . . . . . . . 5039 1 7 . 1 1 2 2 GLU HB2 H 1 2.060 0.000 . 1 . . . . . . . . 5039 1 8 . 1 1 2 2 GLU HB3 H 1 1.951 0.001 . 1 . . . . . . . . 5039 1 9 . 1 1 3 3 LYS H H 1 8.624 0.000 . 1 . . . . . . . . 5039 1 10 . 1 1 3 3 LYS HA H 1 4.330 0.000 . 1 . . . . . . . . 5039 1 11 . 1 1 3 3 LYS HB2 H 1 1.832 0.007 . 1 . . . . . . . . 5039 1 12 . 1 1 3 3 LYS HB3 H 1 1.754 0.000 . 1 . . . . . . . . 5039 1 13 . 1 1 4 4 ASP H H 1 8.639 0.000 . 1 . . . . . . . . 5039 1 14 . 1 1 4 4 ASP HA H 1 4.657 0.000 . 1 . . . . . . . . 5039 1 15 . 1 1 4 4 ASP HB2 H 1 2.854 0.000 . 1 . . . . . . . . 5039 1 16 . 1 1 4 4 ASP HB3 H 1 2.786 0.021 . 1 . . . . . . . . 5039 1 17 . 1 1 5 5 CYS H H 1 7.801 0.000 . 1 . . . . . . . . 5039 1 18 . 1 1 5 5 CYS HA H 1 5.025 0.001 . 1 . . . . . . . . 5039 1 19 . 1 1 5 5 CYS HB2 H 1 2.883 0.000 . 1 . . . . . . . . 5039 1 20 . 1 1 5 5 CYS HB3 H 1 2.751 0.000 . 1 . . . . . . . . 5039 1 21 . 1 1 6 6 ILE H H 1 9.184 0.001 . 1 . . . . . . . . 5039 1 22 . 1 1 6 6 ILE HA H 1 4.103 0.000 . 1 . . . . . . . . 5039 1 23 . 1 1 6 6 ILE HB H 1 2.033 0.000 . 1 . . . . . . . . 5039 1 24 . 1 1 6 6 ILE HG12 H 1 1.215 0.000 . 2 . . . . . . . . 5039 1 25 . 1 1 6 6 ILE HG13 H 1 1.082 0.000 . 2 . . . . . . . . 5039 1 26 . 1 1 6 6 ILE HD11 H 1 0.705 0.000 . 1 . . . . . . . . 5039 1 27 . 1 1 6 6 ILE HD12 H 1 0.705 0.000 . 1 . . . . . . . . 5039 1 28 . 1 1 6 6 ILE HD13 H 1 0.705 0.000 . 1 . . . . . . . . 5039 1 29 . 1 1 7 7 ALA H H 1 8.855 0.000 . 1 . . . . . . . . 5039 1 30 . 1 1 7 7 ALA HA H 1 4.192 0.000 . 1 . . . . . . . . 5039 1 31 . 1 1 7 7 ALA HB1 H 1 1.371 0.000 . 1 . . . . . . . . 5039 1 32 . 1 1 7 7 ALA HB2 H 1 1.371 0.000 . 1 . . . . . . . . 5039 1 33 . 1 1 7 7 ALA HB3 H 1 1.371 0.000 . 1 . . . . . . . . 5039 1 34 . 1 1 8 8 PRO HA H 1 4.395 0.000 . 1 . . . . . . . . 5039 1 35 . 1 1 8 8 PRO HB2 H 1 2.311 0.000 . 1 . . . . . . . . 5039 1 36 . 1 1 8 8 PRO HB3 H 1 2.098 0.000 . 1 . . . . . . . . 5039 1 37 . 1 1 8 8 PRO HD2 H 1 3.700 0.000 . 1 . . . . . . . . 5039 1 38 . 1 1 8 8 PRO HD3 H 1 3.578 0.000 . 1 . . . . . . . . 5039 1 39 . 1 1 9 9 GLY H H 1 9.484 0.001 . 1 . . . . . . . . 5039 1 40 . 1 1 9 9 GLY HA2 H 1 3.992 0.369 . 1 . . . . . . . . 5039 1 41 . 1 1 9 9 GLY HA3 H 1 3.408 0.000 . 1 . . . . . . . . 5039 1 42 . 1 1 10 10 ALA H H 1 7.358 0.000 . 1 . . . . . . . . 5039 1 43 . 1 1 10 10 ALA HA H 1 4.721 0.000 . 1 . . . . . . . . 5039 1 44 . 1 1 10 10 ALA HB1 H 1 1.404 0.003 . 1 . . . . . . . . 5039 1 45 . 1 1 10 10 ALA HB2 H 1 1.404 0.003 . 1 . . . . . . . . 5039 1 46 . 1 1 10 10 ALA HB3 H 1 1.404 0.003 . 1 . . . . . . . . 5039 1 47 . 1 1 11 11 PRO HA H 1 4.673 0.000 . 1 . . . . . . . . 5039 1 48 . 1 1 11 11 PRO HG2 H 1 2.039 0.019 . 1 . . . . . . . . 5039 1 49 . 1 1 11 11 PRO HG3 H 1 1.920 0.018 . 1 . . . . . . . . 5039 1 50 . 1 1 11 11 PRO HD2 H 1 3.793 0.000 . 1 . . . . . . . . 5039 1 51 . 1 1 11 11 PRO HD3 H 1 3.596 0.000 . 1 . . . . . . . . 5039 1 52 . 1 1 12 12 CYS H H 1 7.339 0.000 . 1 . . . . . . . . 5039 1 53 . 1 1 12 12 CYS HA H 1 5.007 0.000 . 1 . . . . . . . . 5039 1 54 . 1 1 12 12 CYS HB2 H 1 3.451 0.028 . 1 . . . . . . . . 5039 1 55 . 1 1 12 12 CYS HB3 H 1 2.809 0.000 . 1 . . . . . . . . 5039 1 56 . 1 1 13 13 PHE H H 1 9.835 0.001 . 1 . . . . . . . . 5039 1 57 . 1 1 13 13 PHE HA H 1 4.233 0.003 . 1 . . . . . . . . 5039 1 58 . 1 1 13 13 PHE HB2 H 1 2.986 0.000 . 1 . . . . . . . . 5039 1 59 . 1 1 13 13 PHE HB3 H 1 2.897 0.002 . 1 . . . . . . . . 5039 1 60 . 1 1 13 13 PHE HD1 H 1 7.125 0.002 . 3 . . . . . . . . 5039 1 61 . 1 1 13 13 PHE HZ H 1 7.408 0.000 . 1 . . . . . . . . 5039 1 62 . 1 1 14 14 GLY H H 1 8.559 0.001 . 1 . . . . . . . . 5039 1 63 . 1 1 14 14 GLY HA2 H 1 3.757 0.000 . 1 . . . . . . . . 5039 1 64 . 1 1 14 14 GLY HA3 H 1 3.357 0.000 . 1 . . . . . . . . 5039 1 65 . 1 1 15 15 THR H H 1 7.254 0.000 . 1 . . . . . . . . 5039 1 66 . 1 1 15 15 THR HA H 1 4.050 0.002 . 1 . . . . . . . . 5039 1 67 . 1 1 15 15 THR HB H 1 4.095 0.061 . 1 . . . . . . . . 5039 1 68 . 1 1 15 15 THR HG21 H 1 1.027 0.000 . 1 . . . . . . . . 5039 1 69 . 1 1 15 15 THR HG22 H 1 1.027 0.000 . 1 . . . . . . . . 5039 1 70 . 1 1 15 15 THR HG23 H 1 1.027 0.000 . 1 . . . . . . . . 5039 1 71 . 1 1 16 16 ASP H H 1 8.926 0.000 . 1 . . . . . . . . 5039 1 72 . 1 1 16 16 ASP HA H 1 4.357 0.000 . 1 . . . . . . . . 5039 1 73 . 1 1 16 16 ASP HB2 H 1 3.063 0.000 . 1 . . . . . . . . 5039 1 74 . 1 1 16 16 ASP HB3 H 1 2.793 0.000 . 1 . . . . . . . . 5039 1 75 . 1 1 17 17 LYS H H 1 7.383 0.000 . 1 . . . . . . . . 5039 1 76 . 1 1 17 17 LYS HA H 1 4.658 0.000 . 1 . . . . . . . . 5039 1 77 . 1 1 17 17 LYS HZ1 H 1 7.518 0.003 . 1 . . . . . . . . 5039 1 78 . 1 1 17 17 LYS HZ2 H 1 7.518 0.003 . 1 . . . . . . . . 5039 1 79 . 1 1 17 17 LYS HZ3 H 1 7.518 0.003 . 1 . . . . . . . . 5039 1 80 . 1 1 18 18 PRO HA H 1 4.516 0.000 . 1 . . . . . . . . 5039 1 81 . 1 1 18 18 PRO HG2 H 1 1.945 0.000 . 1 . . . . . . . . 5039 1 82 . 1 1 18 18 PRO HG3 H 1 1.763 0.000 . 1 . . . . . . . . 5039 1 83 . 1 1 18 18 PRO HD2 H 1 3.769 0.000 . 1 . . . . . . . . 5039 1 84 . 1 1 18 18 PRO HD3 H 1 3.632 0.000 . 1 . . . . . . . . 5039 1 85 . 1 1 19 19 CYS H H 1 8.857 0.000 . 1 . . . . . . . . 5039 1 86 . 1 1 19 19 CYS HA H 1 4.567 0.000 . 1 . . . . . . . . 5039 1 87 . 1 1 19 19 CYS HB2 H 1 3.224 0.184 . 1 . . . . . . . . 5039 1 88 . 1 1 19 19 CYS HB3 H 1 2.772 0.000 . 1 . . . . . . . . 5039 1 89 . 1 1 20 20 CYS H H 1 9.385 0.000 . 1 . . . . . . . . 5039 1 90 . 1 1 20 20 CYS HA H 1 4.211 0.000 . 1 . . . . . . . . 5039 1 91 . 1 1 20 20 CYS HB2 H 1 3.120 0.000 . 1 . . . . . . . . 5039 1 92 . 1 1 20 20 CYS HB3 H 1 2.488 0.000 . 1 . . . . . . . . 5039 1 93 . 1 1 21 21 ASN H H 1 8.397 0.000 . 1 . . . . . . . . 5039 1 94 . 1 1 21 21 ASN HA H 1 4.810 0.000 . 1 . . . . . . . . 5039 1 95 . 1 1 21 21 ASN HB2 H 1 2.778 0.000 . 1 . . . . . . . . 5039 1 96 . 1 1 21 21 ASN HB3 H 1 2.667 0.018 . 1 . . . . . . . . 5039 1 97 . 1 1 21 21 ASN HD21 H 1 7.707 0.002 . 1 . . . . . . . . 5039 1 98 . 1 1 21 21 ASN HD22 H 1 7.081 0.000 . 1 . . . . . . . . 5039 1 99 . 1 1 22 22 PRO HA H 1 4.482 0.001 . 1 . . . . . . . . 5039 1 100 . 1 1 22 22 PRO HD2 H 1 4.074 0.000 . 1 . . . . . . . . 5039 1 101 . 1 1 22 22 PRO HD3 H 1 3.826 0.000 . 1 . . . . . . . . 5039 1 102 . 1 1 23 23 ARG H H 1 7.902 0.000 . 1 . . . . . . . . 5039 1 103 . 1 1 23 23 ARG HA H 1 4.277 0.000 . 1 . . . . . . . . 5039 1 104 . 1 1 23 23 ARG HE H 1 7.276 0.000 . 2 . . . . . . . . 5039 1 105 . 1 1 24 24 ALA H H 1 7.654 0.001 . 1 . . . . . . . . 5039 1 106 . 1 1 24 24 ALA HA H 1 4.681 0.001 . 1 . . . . . . . . 5039 1 107 . 1 1 24 24 ALA HB1 H 1 1.167 0.001 . 1 . . . . . . . . 5039 1 108 . 1 1 24 24 ALA HB2 H 1 1.167 0.001 . 1 . . . . . . . . 5039 1 109 . 1 1 24 24 ALA HB3 H 1 1.167 0.001 . 1 . . . . . . . . 5039 1 110 . 1 1 25 25 TRP H H 1 8.497 0.000 . 1 . . . . . . . . 5039 1 111 . 1 1 25 25 TRP HA H 1 4.847 0.000 . 1 . . . . . . . . 5039 1 112 . 1 1 25 25 TRP HB2 H 1 3.219 0.018 . 1 . . . . . . . . 5039 1 113 . 1 1 25 25 TRP HB3 H 1 3.106 0.001 . 1 . . . . . . . . 5039 1 114 . 1 1 25 25 TRP HD1 H 1 7.160 0.000 . 1 . . . . . . . . 5039 1 115 . 1 1 25 25 TRP HE3 H 1 7.584 0.002 . 1 . . . . . . . . 5039 1 116 . 1 1 25 25 TRP HE1 H 1 10.118 0.000 . 1 . . . . . . . . 5039 1 117 . 1 1 25 25 TRP HZ3 H 1 7.167 0.000 . 1 . . . . . . . . 5039 1 118 . 1 1 25 25 TRP HZ2 H 1 7.252 0.025 . 1 . . . . . . . . 5039 1 119 . 1 1 25 25 TRP HH2 H 1 7.469 0.000 . 1 . . . . . . . . 5039 1 120 . 1 1 26 26 CYS H H 1 9.267 0.001 . 1 . . . . . . . . 5039 1 121 . 1 1 26 26 CYS HA H 1 4.537 0.000 . 1 . . . . . . . . 5039 1 122 . 1 1 26 26 CYS HB2 H 1 3.052 0.026 . 1 . . . . . . . . 5039 1 123 . 1 1 26 26 CYS HB3 H 1 2.865 0.000 . 1 . . . . . . . . 5039 1 124 . 1 1 27 27 SER H H 1 8.431 0.001 . 1 . . . . . . . . 5039 1 125 . 1 1 27 27 SER HA H 1 4.778 0.001 . 1 . . . . . . . . 5039 1 126 . 1 1 27 27 SER HB2 H 1 3.998 0.024 . 1 . . . . . . . . 5039 1 127 . 1 1 27 27 SER HB3 H 1 3.972 0.000 . 1 . . . . . . . . 5039 1 128 . 1 1 28 28 SER H H 1 9.305 0.000 . 1 . . . . . . . . 5039 1 129 . 1 1 28 28 SER HA H 1 3.972 0.000 . 1 . . . . . . . . 5039 1 130 . 1 1 28 28 SER HB2 H 1 3.719 0.005 . 1 . . . . . . . . 5039 1 131 . 1 1 28 28 SER HB3 H 1 3.569 0.002 . 1 . . . . . . . . 5039 1 132 . 1 1 29 29 TYR H H 1 7.786 0.000 . 1 . . . . . . . . 5039 1 133 . 1 1 29 29 TYR HA H 1 4.289 0.000 . 1 . . . . . . . . 5039 1 134 . 1 1 29 29 TYR HB2 H 1 3.016 0.000 . 1 . . . . . . . . 5039 1 135 . 1 1 29 29 TYR HB3 H 1 2.843 0.000 . 1 . . . . . . . . 5039 1 136 . 1 1 29 29 TYR HD1 H 1 7.066 0.000 . 3 . . . . . . . . 5039 1 137 . 1 1 29 29 TYR HE1 H 1 6.806 0.000 . 3 . . . . . . . . 5039 1 138 . 1 1 30 30 ALA H H 1 7.727 0.000 . 1 . . . . . . . . 5039 1 139 . 1 1 30 30 ALA HA H 1 4.174 0.000 . 1 . . . . . . . . 5039 1 140 . 1 1 30 30 ALA HB1 H 1 1.318 0.000 . 1 . . . . . . . . 5039 1 141 . 1 1 30 30 ALA HB2 H 1 1.318 0.000 . 1 . . . . . . . . 5039 1 142 . 1 1 30 30 ALA HB3 H 1 1.318 0.000 . 1 . . . . . . . . 5039 1 143 . 1 1 31 31 ASN H H 1 8.293 0.000 . 1 . . . . . . . . 5039 1 144 . 1 1 31 31 ASN HA H 1 4.470 0.000 . 1 . . . . . . . . 5039 1 145 . 1 1 31 31 ASN HB2 H 1 3.287 0.000 . 1 . . . . . . . . 5039 1 146 . 1 1 31 31 ASN HB3 H 1 2.342 0.000 . 1 . . . . . . . . 5039 1 147 . 1 1 31 31 ASN HD21 H 1 7.513 0.000 . 1 . . . . . . . . 5039 1 148 . 1 1 31 31 ASN HD22 H 1 7.222 0.001 . 1 . . . . . . . . 5039 1 149 . 1 1 32 32 LYS H H 1 7.111 0.000 . 1 . . . . . . . . 5039 1 150 . 1 1 32 32 LYS HA H 1 4.466 0.000 . 1 . . . . . . . . 5039 1 151 . 1 1 32 32 LYS HB2 H 1 1.848 0.000 . 1 . . . . . . . . 5039 1 152 . 1 1 32 32 LYS HB3 H 1 1.329 0.001 . 1 . . . . . . . . 5039 1 153 . 1 1 32 32 LYS HG2 H 1 1.180 0.021 . 1 . . . . . . . . 5039 1 154 . 1 1 32 32 LYS HG3 H 1 1.071 0.021 . 1 . . . . . . . . 5039 1 155 . 1 1 32 32 LYS HD2 H 1 1.568 0.003 . 1 . . . . . . . . 5039 1 156 . 1 1 32 32 LYS HD3 H 1 1.500 0.000 . 1 . . . . . . . . 5039 1 157 . 1 1 33 33 CYS H H 1 9.674 0.000 . 1 . . . . . . . . 5039 1 158 . 1 1 33 33 CYS HA H 1 4.654 0.000 . 1 . . . . . . . . 5039 1 159 . 1 1 33 33 CYS HB2 H 1 3.095 0.000 . 1 . . . . . . . . 5039 1 160 . 1 1 33 33 CYS HB3 H 1 2.618 0.239 . 1 . . . . . . . . 5039 1 161 . 1 1 34 34 LEU H H 1 8.639 0.001 . 1 . . . . . . . . 5039 1 162 . 1 1 34 34 LEU HA H 1 4.507 0.000 . 1 . . . . . . . . 5039 1 163 . 1 1 34 34 LEU HG H 1 1.361 0.016 . 1 . . . . . . . . 5039 1 164 . 1 1 34 34 LEU HD11 H 1 0.830 0.020 . 2 . . . . . . . . 5039 1 165 . 1 1 34 34 LEU HD12 H 1 0.830 0.020 . 2 . . . . . . . . 5039 1 166 . 1 1 34 34 LEU HD13 H 1 0.830 0.020 . 2 . . . . . . . . 5039 1 167 . 1 1 34 34 LEU HD21 H 1 0.787 0.000 . 2 . . . . . . . . 5039 1 168 . 1 1 34 34 LEU HD22 H 1 0.787 0.000 . 2 . . . . . . . . 5039 1 169 . 1 1 34 34 LEU HD23 H 1 0.787 0.000 . 2 . . . . . . . . 5039 1 stop_ save_