data_30609 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30609 _Entry.Title ; THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE ISOMER OF THE NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST ALPHA-CONOTOXIN TxIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-02 _Entry.Accession_date 2019-05-02 _Entry.Last_release_date 2019-05-28 _Entry.Original_release_date 2019-05-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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' 30609 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 R. Clark R. J. . . 30609 2 A. Nicke A. . . . 30609 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Conotoxin Nicotinic Acetylcholine Receptor Antagonist' . 30609 TOXIN . 30609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30609 spectral_peak_list 1 30609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 30609 '15N chemical shifts' 14 30609 '1H chemical shifts' 95 30609 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 . . 2020-05-04 . original BMRB . 30609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OTA . 30609 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30609 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and functional analysis of E. Coli-expressed 4/7 alpha-conotoxin analogues reveals preferential formation of ribbon isomers ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Y. 'El Hamdaoui' Y. . . . 30609 1 2 X. Wu X. . . . 30609 1 3 R. Clark R. J. . . 30609 1 4 J. Garibaldi J. . . . 30609 1 5 R. Anangi R. . . . 30609 1 6 D. Craik D. J. . . 30609 1 7 G. King G. F. . . 30609 1 8 S. Dutertre S. . . . 30609 1 9 Q. Kaas Q. . . . 30609 1 10 V. Herzig V. . . . 30609 1 11 A. Nicke A. . . . 30609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30609 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin TxIA' _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 . . . . . . 30609 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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30609 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30609 _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 ; GCCSRPPCIANNPDLC ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1663.941 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Conotoxin tx1a' na 30609 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30609 1 2 . CYS . 30609 1 3 . CYS . 30609 1 4 . SER . 30609 1 5 . ARG . 30609 1 6 . PRO . 30609 1 7 . PRO . 30609 1 8 . CYS . 30609 1 9 . ILE . 30609 1 10 . ALA . 30609 1 11 . ASN . 30609 1 12 . ASN . 30609 1 13 . PRO . 30609 1 14 . ASP . 30609 1 15 . LEU . 30609 1 16 . CYS . 30609 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 30609 1 . CYS 2 2 30609 1 . CYS 3 3 30609 1 . SER 4 4 30609 1 . ARG 5 5 30609 1 . PRO 6 6 30609 1 . PRO 7 7 30609 1 . CYS 8 8 30609 1 . ILE 9 9 30609 1 . ALA 10 10 30609 1 . ASN 11 11 30609 1 . ASN 12 12 30609 1 . PRO 13 13 30609 1 . ASP 14 14 30609 1 . LEU 15 15 30609 1 . CYS 16 16 30609 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 30609 _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 . 6494 organism . 'Conus textile' 'Cloth-of-gold cone' . . Eukaryota Metazoa Conus textile" . . . . . . . . . . . . . 30609 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 30609 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30609 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30609 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/L ribbon TxIA, 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 'ribbon TxIA' 'natural abundance' . . 1 $entity_1 . . 2 . . mg/L . . . . 30609 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30609 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL ribbon TxIA, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ribbon TxIA' 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30609 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30609 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 0 . mM 30609 1 pH 4 0.5 pH 30609 1 pressure 1 . atm 30609 1 temperature 280 0.2 K 30609 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30609 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30609 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30609 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30609 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30609 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30609 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30609 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30609 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30609 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30609 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30609 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30609 4 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 30609 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30609 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker 'AVANCE III' . 600 . . . 30609 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 30609 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30609 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30609 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30609 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30609 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 30609 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30609 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30609 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30609 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 30609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' . . . 30609 1 2 '2D 1H-1H NOESY' . . . 30609 1 3 '2D 1H-15N HSQC' . . . 30609 1 4 '2D 1H-13C HSQC' . . . 30609 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 GLY HA2 H 1 3.891 0.000 . . . . . . A 1 GLY HA2 . 30609 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.891 0.000 . . . . . . A 1 GLY HA3 . 30609 1 3 . 1 . 1 1 1 GLY CA C 13 45.728 0.000 . . . . . . A 1 GLY CA . 30609 1 4 . 1 . 1 2 2 CYS H H 1 8.848 0.002 . . . . . . A 2 CYS H . 30609 1 5 . 1 . 1 2 2 CYS HA H 1 4.765 0.003 . . . . . . A 2 CYS HA . 30609 1 6 . 1 . 1 2 2 CYS HB2 H 1 2.992 0.006 . . . . . . A 2 CYS HB2 . 30609 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.178 0.002 . . . . . . A 2 CYS HB3 . 30609 1 8 . 1 . 1 2 2 CYS CA C 13 58.136 0.000 . . . . . . A 2 CYS CA . 30609 1 9 . 1 . 1 2 2 CYS CB C 13 45.479 0.006 . . . . . . A 2 CYS CB . 30609 1 10 . 1 . 1 2 2 CYS N N 15 117.784 0.000 . . . . . . A 2 CYS N . 30609 1 11 . 1 . 1 3 3 CYS H H 1 8.939 0.002 . . . . . . A 3 CYS H . 30609 1 12 . 1 . 1 3 3 CYS HA H 1 4.727 0.005 . . . . . . A 3 CYS HA . 30609 1 13 . 1 . 1 3 3 CYS HB2 H 1 3.397 0.002 . . . . . . A 3 CYS HB2 . 30609 1 14 . 1 . 1 3 3 CYS HB3 H 1 3.027 0.003 . . . . . . A 3 CYS HB3 . 30609 1 15 . 1 . 1 3 3 CYS CA C 13 57.793 0.000 . . . . . . A 3 CYS CA . 30609 1 16 . 1 . 1 3 3 CYS CB C 13 44.050 0.012 . . . . . . A 3 CYS CB . 30609 1 17 . 1 . 1 3 3 CYS N N 15 121.535 0.000 . . . . . . A 3 CYS N . 30609 1 18 . 1 . 1 4 4 SER H H 1 9.009 0.002 . . . . . . A 4 SER H . 30609 1 19 . 1 . 1 4 4 SER HA H 1 4.377 0.003 . . . . . . A 4 SER HA . 30609 1 20 . 1 . 1 4 4 SER HB2 H 1 3.856 0.002 . . . . . . A 4 SER HB2 . 30609 1 21 . 1 . 1 4 4 SER HB3 H 1 3.934 0.003 . . . . . . A 4 SER HB3 . 30609 1 22 . 1 . 1 4 4 SER CA C 13 62.430 0.000 . . . . . . A 4 SER CA . 30609 1 23 . 1 . 1 4 4 SER CB C 13 66.300 0.000 . . . . . . A 4 SER CB . 30609 1 24 . 1 . 1 4 4 SER N N 15 123.163 0.000 . . . . . . A 4 SER N . 30609 1 25 . 1 . 1 5 5 ARG H H 1 7.672 0.002 . . . . . . A 5 ARG H . 30609 1 26 . 1 . 1 5 5 ARG HA H 1 4.772 0.002 . . . . . . A 5 ARG HA . 30609 1 27 . 1 . 1 5 5 ARG HB2 H 1 1.830 0.004 . . . . . . A 5 ARG HB2 . 30609 1 28 . 1 . 1 5 5 ARG HB3 H 1 1.712 0.002 . . . . . . A 5 ARG HB3 . 30609 1 29 . 1 . 1 5 5 ARG HG2 H 1 1.580 0.002 . . . . . . A 5 ARG HG2 . 30609 1 30 . 1 . 1 5 5 ARG HG3 H 1 1.580 0.002 . . . . . . A 5 ARG HG3 . 30609 1 31 . 1 . 1 5 5 ARG HD2 H 1 3.199 0.003 . . . . . . A 5 ARG HD2 . 30609 1 32 . 1 . 1 5 5 ARG HD3 H 1 3.199 0.003 . . . . . . A 5 ARG HD3 . 30609 1 33 . 1 . 1 5 5 ARG HE H 1 7.202 0.000 . . . . . . A 5 ARG HE . 30609 1 34 . 1 . 1 5 5 ARG CA C 13 55.908 0.000 . . . . . . A 5 ARG CA . 30609 1 35 . 1 . 1 5 5 ARG CB C 13 33.615 0.006 . . . . . . A 5 ARG CB . 30609 1 36 . 1 . 1 5 5 ARG CG C 13 29.005 0.000 . . . . . . A 5 ARG CG . 30609 1 37 . 1 . 1 5 5 ARG N N 15 121.276 0.000 . . . . . . A 5 ARG N . 30609 1 38 . 1 . 1 6 6 PRO HA H 1 4.495 0.004 . . . . . . A 6 PRO HA . 30609 1 39 . 1 . 1 6 6 PRO HB2 H 1 1.885 0.001 . . . . . . A 6 PRO HB2 . 30609 1 40 . 1 . 1 6 6 PRO HB3 H 1 2.379 0.000 . . . . . . A 6 PRO HB3 . 30609 1 41 . 1 . 1 6 6 PRO HG2 H 1 2.017 0.000 . . . . . . A 6 PRO HG2 . 30609 1 42 . 1 . 1 6 6 PRO HG3 H 1 1.959 0.000 . . . . . . A 6 PRO HG3 . 30609 1 43 . 1 . 1 6 6 PRO HD2 H 1 3.654 0.003 . . . . . . A 6 PRO HD2 . 30609 1 44 . 1 . 1 6 6 PRO HD3 H 1 3.576 0.007 . . . . . . A 6 PRO HD3 . 30609 1 45 . 1 . 1 6 6 PRO CA C 13 64.623 0.000 . . . . . . A 6 PRO CA . 30609 1 46 . 1 . 1 6 6 PRO CB C 13 33.418 0.031 . . . . . . A 6 PRO CB . 30609 1 47 . 1 . 1 6 6 PRO CG C 13 29.528 0.000 . . . . . . A 6 PRO CG . 30609 1 48 . 1 . 1 7 7 PRO HA H 1 4.513 0.005 . . . . . . A 7 PRO HA . 30609 1 49 . 1 . 1 7 7 PRO HB2 H 1 2.362 0.006 . . . . . . A 7 PRO HB2 . 30609 1 50 . 1 . 1 7 7 PRO HB3 H 1 2.046 0.003 . . . . . . A 7 PRO HB3 . 30609 1 51 . 1 . 1 7 7 PRO HG2 H 1 2.020 0.000 . . . . . . A 7 PRO HG2 . 30609 1 52 . 1 . 1 7 7 PRO HG3 H 1 1.954 0.000 . . . . . . A 7 PRO HG3 . 30609 1 53 . 1 . 1 7 7 PRO HD2 H 1 3.617 0.000 . . . . . . A 7 PRO HD2 . 30609 1 54 . 1 . 1 7 7 PRO HD3 H 1 3.531 0.000 . . . . . . A 7 PRO HD3 . 30609 1 55 . 1 . 1 7 7 PRO CA C 13 64.933 0.000 . . . . . . A 7 PRO CA . 30609 1 56 . 1 . 1 7 7 PRO CB C 13 36.897 0.018 . . . . . . A 7 PRO CB . 30609 1 57 . 1 . 1 7 7 PRO CG C 13 27.577 0.006 . . . . . . A 7 PRO CG . 30609 1 58 . 1 . 1 8 8 CYS H H 1 9.092 0.003 . . . . . . A 8 CYS H . 30609 1 59 . 1 . 1 8 8 CYS HA H 1 4.893 0.003 . . . . . . A 8 CYS HA . 30609 1 60 . 1 . 1 8 8 CYS HB2 H 1 3.393 0.001 . . . . . . A 8 CYS HB2 . 30609 1 61 . 1 . 1 8 8 CYS HB3 H 1 2.821 0.003 . . . . . . A 8 CYS HB3 . 30609 1 62 . 1 . 1 8 8 CYS CA C 13 57.068 0.000 . . . . . . A 8 CYS CA . 30609 1 63 . 1 . 1 8 8 CYS CB C 13 43.792 0.000 . . . . . . A 8 CYS CB . 30609 1 64 . 1 . 1 8 8 CYS N N 15 122.998 0.000 . . . . . . A 8 CYS N . 30609 1 65 . 1 . 1 9 9 ILE H H 1 8.609 0.002 . . . . . . A 9 ILE H . 30609 1 66 . 1 . 1 9 9 ILE HA H 1 4.168 0.001 . . . . . . A 9 ILE HA . 30609 1 67 . 1 . 1 9 9 ILE HB H 1 1.959 0.003 . . . . . . A 9 ILE HB . 30609 1 68 . 1 . 1 9 9 ILE HG12 H 1 1.250 0.003 . . . . . . A 9 ILE HG12 . 30609 1 69 . 1 . 1 9 9 ILE HG13 H 1 1.446 0.004 . . . . . . A 9 ILE HG13 . 30609 1 70 . 1 . 1 9 9 ILE HG21 H 1 0.949 0.002 . . . . . . A 9 ILE HG21 . 30609 1 71 . 1 . 1 9 9 ILE HG22 H 1 0.949 0.002 . . . . . . A 9 ILE HG22 . 30609 1 72 . 1 . 1 9 9 ILE HG23 H 1 0.949 0.002 . . . . . . A 9 ILE HG23 . 30609 1 73 . 1 . 1 9 9 ILE HD11 H 1 0.890 0.003 . . . . . . A 9 ILE HD11 . 30609 1 74 . 1 . 1 9 9 ILE HD12 H 1 0.890 0.003 . . . . . . A 9 ILE HD12 . 30609 1 75 . 1 . 1 9 9 ILE HD13 H 1 0.890 0.003 . . . . . . A 9 ILE HD13 . 30609 1 76 . 1 . 1 9 9 ILE CA C 13 64.220 0.000 . . . . . . A 9 ILE CA . 30609 1 77 . 1 . 1 9 9 ILE CB C 13 41.136 0.000 . . . . . . A 9 ILE CB . 30609 1 78 . 1 . 1 9 9 ILE CG1 C 13 29.811 0.000 . . . . . . A 9 ILE CG1 . 30609 1 79 . 1 . 1 9 9 ILE CG2 C 13 20.277 0.000 . . . . . . A 9 ILE CG2 . 30609 1 80 . 1 . 1 9 9 ILE CD1 C 13 15.585 0.000 . . . . . . A 9 ILE CD1 . 30609 1 81 . 1 . 1 9 9 ILE N N 15 122.644 0.000 . . . . . . A 9 ILE N . 30609 1 82 . 1 . 1 10 10 ALA H H 1 8.468 0.001 . . . . . . A 10 ALA H . 30609 1 83 . 1 . 1 10 10 ALA HA H 1 4.205 0.004 . . . . . . A 10 ALA HA . 30609 1 84 . 1 . 1 10 10 ALA HB1 H 1 1.383 0.003 . . . . . . A 10 ALA HB1 . 30609 1 85 . 1 . 1 10 10 ALA HB2 H 1 1.383 0.003 . . . . . . A 10 ALA HB2 . 30609 1 86 . 1 . 1 10 10 ALA HB3 H 1 1.383 0.003 . . . . . . A 10 ALA HB3 . 30609 1 87 . 1 . 1 10 10 ALA CA C 13 55.797 0.000 . . . . . . A 10 ALA CA . 30609 1 88 . 1 . 1 10 10 ALA CB C 13 21.517 0.000 . . . . . . A 10 ALA CB . 30609 1 89 . 1 . 1 10 10 ALA N N 15 126.183 0.000 . . . . . . A 10 ALA N . 30609 1 90 . 1 . 1 11 11 ASN H H 1 8.360 0.003 . . . . . . A 11 ASN H . 30609 1 91 . 1 . 1 11 11 ASN HA H 1 4.552 0.002 . . . . . . A 11 ASN HA . 30609 1 92 . 1 . 1 11 11 ASN HB2 H 1 2.805 0.002 . . . . . . A 11 ASN HB2 . 30609 1 93 . 1 . 1 11 11 ASN HB3 H 1 2.805 0.002 . . . . . . A 11 ASN HB3 . 30609 1 94 . 1 . 1 11 11 ASN HD21 H 1 6.971 0.000 . . . . . . A 11 ASN HD21 . 30609 1 95 . 1 . 1 11 11 ASN HD22 H 1 7.685 0.006 . . . . . . A 11 ASN HD22 . 30609 1 96 . 1 . 1 11 11 ASN CA C 13 56.145 0.000 . . . . . . A 11 ASN CA . 30609 1 97 . 1 . 1 11 11 ASN CB C 13 40.767 0.000 . . . . . . A 11 ASN CB . 30609 1 98 . 1 . 1 11 11 ASN N N 15 115.637 0.000 . . . . . . A 11 ASN N . 30609 1 99 . 1 . 1 11 11 ASN ND2 N 15 112.878 0.000 . . . . . . A 11 ASN ND2 . 30609 1 100 . 1 . 1 12 12 ASN H H 1 8.082 0.001 . . . . . . A 12 ASN H . 30609 1 101 . 1 . 1 12 12 ASN HA H 1 4.937 0.008 . . . . . . A 12 ASN HA . 30609 1 102 . 1 . 1 12 12 ASN HB2 H 1 2.698 0.004 . . . . . . A 12 ASN HB2 . 30609 1 103 . 1 . 1 12 12 ASN HB3 H 1 2.819 0.003 . . . . . . A 12 ASN HB3 . 30609 1 104 . 1 . 1 12 12 ASN HD21 H 1 7.671 0.003 . . . . . . A 12 ASN HD21 . 30609 1 105 . 1 . 1 12 12 ASN HD22 H 1 6.992 0.002 . . . . . . A 12 ASN HD22 . 30609 1 106 . 1 . 1 12 12 ASN CA C 13 53.878 0.000 . . . . . . A 12 ASN CA . 30609 1 107 . 1 . 1 12 12 ASN CB C 13 41.591 0.000 . . . . . . A 12 ASN CB . 30609 1 108 . 1 . 1 12 12 ASN N N 15 118.516 0.000 . . . . . . A 12 ASN N . 30609 1 109 . 1 . 1 12 12 ASN ND2 N 15 112.540 0.013 . . . . . . A 12 ASN ND2 . 30609 1 110 . 1 . 1 13 13 PRO HA H 1 4.429 0.003 . . . . . . A 13 PRO HA . 30609 1 111 . 1 . 1 13 13 PRO HB2 H 1 2.232 0.001 . . . . . . A 13 PRO HB2 . 30609 1 112 . 1 . 1 13 13 PRO HB3 H 1 1.982 0.007 . . . . . . A 13 PRO HB3 . 30609 1 113 . 1 . 1 13 13 PRO HG2 H 1 1.976 0.002 . . . . . . A 13 PRO HG2 . 30609 1 114 . 1 . 1 13 13 PRO HG3 H 1 2.018 0.000 . . . . . . A 13 PRO HG3 . 30609 1 115 . 1 . 1 13 13 PRO HD2 H 1 3.738 0.008 . . . . . . A 13 PRO HD2 . 30609 1 116 . 1 . 1 13 13 PRO HD3 H 1 3.742 0.008 . . . . . . A 13 PRO HD3 . 30609 1 117 . 1 . 1 13 13 PRO CA C 13 66.675 0.000 . . . . . . A 13 PRO CA . 30609 1 118 . 1 . 1 13 13 PRO CB C 13 34.951 0.000 . . . . . . A 13 PRO CB . 30609 1 119 . 1 . 1 13 13 PRO CG C 13 29.947 0.000 . . . . . . A 13 PRO CG . 30609 1 120 . 1 . 1 14 14 ASP H H 1 8.410 0.001 . . . . . . A 14 ASP H . 30609 1 121 . 1 . 1 14 14 ASP HA H 1 4.697 0.003 . . . . . . A 14 ASP HA . 30609 1 122 . 1 . 1 14 14 ASP HB2 H 1 2.803 0.015 . . . . . . A 14 ASP HB2 . 30609 1 123 . 1 . 1 14 14 ASP HB3 H 1 2.887 0.011 . . . . . . A 14 ASP HB3 . 30609 1 124 . 1 . 1 14 14 ASP CA C 13 55.935 0.000 . . . . . . A 14 ASP CA . 30609 1 125 . 1 . 1 14 14 ASP CB C 13 41.364 0.006 . . . . . . A 14 ASP CB . 30609 1 126 . 1 . 1 14 14 ASP N N 15 118.634 0.000 . . . . . . A 14 ASP N . 30609 1 127 . 1 . 1 15 15 LEU H H 1 8.287 0.002 . . . . . . A 15 LEU H . 30609 1 128 . 1 . 1 15 15 LEU HA H 1 4.571 0.003 . . . . . . A 15 LEU HA . 30609 1 129 . 1 . 1 15 15 LEU HB2 H 1 1.679 0.002 . . . . . . A 15 LEU HB2 . 30609 1 130 . 1 . 1 15 15 LEU HB3 H 1 1.679 0.002 . . . . . . A 15 LEU HB3 . 30609 1 131 . 1 . 1 15 15 LEU HG H 1 1.683 0.004 . . . . . . A 15 LEU HG . 30609 1 132 . 1 . 1 15 15 LEU HD11 H 1 0.877 0.004 . . . . . . A 15 LEU HD11 . 30609 1 133 . 1 . 1 15 15 LEU HD12 H 1 0.877 0.004 . . . . . . A 15 LEU HD12 . 30609 1 134 . 1 . 1 15 15 LEU HD13 H 1 0.877 0.004 . . . . . . A 15 LEU HD13 . 30609 1 135 . 1 . 1 15 15 LEU HD21 H 1 0.953 0.001 . . . . . . A 15 LEU HD21 . 30609 1 136 . 1 . 1 15 15 LEU HD22 H 1 0.953 0.001 . . . . . . A 15 LEU HD22 . 30609 1 137 . 1 . 1 15 15 LEU HD23 H 1 0.953 0.001 . . . . . . A 15 LEU HD23 . 30609 1 138 . 1 . 1 15 15 LEU CA C 13 57.595 0.000 . . . . . . A 15 LEU CA . 30609 1 139 . 1 . 1 15 15 LEU CG C 13 29.716 0.000 . . . . . . A 15 LEU CG . 30609 1 140 . 1 . 1 15 15 LEU CD2 C 13 27.848 0.000 . . . . . . A 15 LEU CD2 . 30609 1 141 . 1 . 1 15 15 LEU N N 15 122.998 0.000 . . . . . . A 15 LEU N . 30609 1 142 . 1 . 1 16 16 CYS H H 1 8.175 0.001 . . . . . . A 16 CYS H . 30609 1 143 . 1 . 1 16 16 CYS HA H 1 4.456 0.014 . . . . . . A 16 CYS HA . 30609 1 144 . 1 . 1 16 16 CYS HB2 H 1 3.256 0.006 . . . . . . A 16 CYS HB2 . 30609 1 145 . 1 . 1 16 16 CYS HB3 H 1 2.935 0.008 . . . . . . A 16 CYS HB3 . 30609 1 146 . 1 . 1 16 16 CYS CA C 13 59.039 0.000 . . . . . . A 16 CYS CA . 30609 1 147 . 1 . 1 16 16 CYS CB C 13 45.179 0.000 . . . . . . A 16 CYS CB . 30609 1 148 . 1 . 1 16 16 CYS N N 15 123.541 0.000 . . . . . . A 16 CYS N . 30609 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30609 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 1 4.771 7.673 1 T 6.580e+06 0.00e+00 a 0 43 41 0 2 3.197 7.671 1 T 6.614e+05 0.00e+00 a 0 55 41 0 3 1.835 7.671 1 T 3.431e+06 0.00e+00 a 0 45 41 0 4 1.713 7.671 1 T 4.321e+06 0.00e+00 a 0 46 41 0 5 1.578 7.673 1 T 2.720e+06 0.00e+00 a 0 51 41 0 6 3.203 7.202 1 T 4.217e+06 0.00e+00 a 0 55 57 0 7 4.376 7.671 1 T 2.512e+06 0.00e+00 a 0 32 41 0 8 4.379 9.014 1 T 5.478e+06 0.00e+00 a 0 32 30 0 9 3.857 9.006 1 T 4.513e+06 0.00e+00 a 0 34 30 0 10 3.937 9.009 1 T 5.118e+06 0.00e+00 a 0 35 30 0 11 3.401 9.009 1 T 3.016e+06 0.00e+00 a 0 23 30 0 12 3.025 9.009 1 T 1.407e+06 0.00e+00 a 0 24 30 0 13 4.722 9.006 1 T 2.375e+07 0.00e+00 a 0 21 30 0 14 4.725 8.940 1 T 6.549e+06 0.00e+00 a 0 21 19 0 15 3.022 8.943 1 T 1.310e+07 0.00e+00 a 0 24 19 0 16 3.396 8.940 1 T 6.957e+06 0.00e+00 a 0 23 19 0 17 4.767 8.850 1 T 7.045e+06 0.00e+00 a 0 10 8 0 18 4.764 8.940 1 T 1.678e+07 0.00e+00 a 0 10 19 0 19 2.988 8.847 1 T 6.277e+06 0.00e+00 a 0 12 8 0 20 3.181 8.847 1 T 5.118e+06 0.00e+00 a 0 13 8 0 21 3.176 8.940 1 T 3.299e+06 0.00e+00 a 0 13 19 0 22 2.985 8.935 1 T 9.280e+06 0.00e+00 a 0 12 19 0 23 3.891 8.845 1 T 2.068e+07 0.00e+00 a 0 5 8 0 24 4.210 8.469 1 T 1.618e+07 0.00e+00 a 0 134 132 0 25 1.381 8.467 1 T 1.415e+07 0.00e+00 a 0 135 132 0 26 4.171 8.469 1 T 9.496e+06 0.00e+00 a 0 113 132 0 27 4.169 8.610 1 T 6.526e+06 0.00e+00 a 0 113 111 0 28 1.956 8.610 1 T 7.602e+06 0.00e+00 a 0 115 111 0 29 4.169 1.960 1 T 4.320e+06 0.00e+00 a 0 113 115 0 # 30 4.167 0.950 1 T 8.782e+06 0.00e+00 a 0 0 116 0 31 4.167 0.885 1 T 1.889e+06 0.00e+00 a 0 113 125 0 32 4.167 1.255 1 T 1.274e+06 0.00e+00 a 0 113 122 0 33 4.169 1.441 1 T 1.204e+06 0.00e+00 a 0 113 123 0 34 1.448 8.609 1 T 4.270e+06 0.00e+00 a 0 123 111 0 # 35 1.247 8.606 1 T 6.400e+06 0.00e+00 a 0 122 111 0 36 0.946 8.609 1 T 4.373e+06 0.00e+00 a 0 116 111 0 37 0.886 8.606 1 T 1.399e+06 0.00e+00 a 0 125 111 0 38 0.948 8.468 1 T 3.710e+06 0.00e+00 a 0 116 132 0 39 1.443 8.466 1 T 1.818e+06 0.00e+00 a 0 123 132 0 40 4.890 8.611 1 T 1.298e+07 0.00e+00 a 0 102 111 0 41 4.892 9.091 1 T 3.712e+06 0.00e+00 a 0 102 100 0 42 3.394 8.611 1 T 5.288e+06 0.00e+00 a 0 104 111 0 43 3.392 9.093 1 T 3.363e+06 0.00e+00 a 0 104 100 0 44 2.826 8.609 1 T 2.010e+06 0.00e+00 a 0 105 111 0 45 2.819 9.095 1 T 1.117e+07 0.00e+00 a 0 105 100 0 47 4.773 3.653 1 T 1.142e+07 0.00e+00 a 0 43 79 0 48 4.769 3.573 1 T 1.124e+07 0.00e+00 a 0 43 80 0 49 4.495 3.653 1 T 1.292e+06 0.00e+00 a 0 70 79 0 50 4.490 3.573 1 T 1.283e+06 0.00e+00 a 0 70 80 0 51 4.511 3.617 1 T 1.872e+06 0.00e+00 a 0 86 95 0 52 4.514 3.531 1 T 1.789e+06 0.00e+00 a 0 86 96 0 53 4.516 9.091 1 T 3.512e+07 0.00e+00 a 0 86 100 0 54 7.671 9.010 1 T 1.355e+07 0.00e+00 a 0 41 30 0 55 1.382 8.361 1 T 6.232e+06 0.00e+00 a 0 135 142 0 56 2.803 8.363 1 T 9.629e+06 0.00e+00 a 0 148 142 0 57 4.554 8.359 1 T 9.676e+06 0.00e+00 a 0 144 142 0 58 4.208 8.359 1 T 1.369e+07 0.00e+00 a 0 134 142 0 59 4.553 8.081 1 T 9.975e+06 0.00e+00 a 0 144 157 0 60 2.700 8.081 1 T 6.973e+06 0.00e+00 a 0 161 157 0 61 2.821 8.083 1 T 9.730e+06 0.00e+00 a 0 162 157 0 62 4.931 3.741 1 T 2.820e+06 0.00e+00 a 0 159 185 0 63 4.430 3.738 1 T 1.469e+06 0.00e+00 a 0 174 185 0 64 4.934 8.081 1 T 1.510e+06 0.00e+00 a 0 159 157 0 65 4.432 8.409 1 T 8.604e+06 0.00e+00 a 0 174 188 0 66 4.698 8.409 1 T 7.565e+06 0.00e+00 a 0 190 188 0 67 2.812 8.411 1 T 9.889e+06 0.00e+00 a 0 192 188 0 68 2.894 8.409 1 T 5.583e+06 0.00e+00 a 0 193 188 0 69 2.816 8.289 1 T 2.122e+06 0.00e+00 a 0 192 200 0 70 2.896 8.289 1 T 1.911e+06 0.00e+00 a 0 193 200 0 71 4.702 8.287 1 T 1.445e+07 0.00e+00 a 0 190 200 0 72 4.571 8.285 1 T 4.370e+06 0.00e+00 a 0 202 200 0 # 73 1.680 8.285 1 T 1.842e+07 0.00e+00 a 0 206 200 0 # 208 200 74 0.874 8.287 1 T 1.261e+06 0.00e+00 a 0 209 200 0 75 0.954 8.287 1 T 9.465e+05 0.00e+00 a 0 210 200 0 76 4.568 8.177 1 T 2.067e+07 0.00e+00 a 0 202 222 0 77 4.466 8.174 1 T 5.772e+06 0.00e+00 a 0 224 222 0 78 3.262 8.172 1 T 3.453e+06 0.00e+00 a 0 226 222 0 79 2.943 8.174 1 T 8.990e+06 0.00e+00 a 0 227 222 0 80 8.080 8.363 1 T 4.518e+06 0.00e+00 a 0 157 142 0 82 8.609 9.087 1 T 9.865e+05 0.00e+00 a 0 111 100 0 84 2.696 7.667 1 T 6.175e+06 0.00e+00 a 0 161 167 0 85 2.694 6.993 1 T 1.658e+06 0.00e+00 a 0 161 168 0 86 2.817 6.995 1 T 2.540e+06 0.00e+00 a 0 162 168 0 87 2.821 7.671 1 T 6.815e+06 0.00e+00 a 0 162 167 0 88 2.806 6.971 1 T 2.182e+06 0.00e+00 a 0 148 152 0 89 2.807 7.684 1 T 8.564e+06 0.00e+00 a 0 148 153 0 91 8.173 8.937 1 T 1.178e+06 0.00e+00 a 0 222 19 0 94 4.568 8.938 1 T 2.344e+06 0.00e+00 a 0 202 19 0 # 96 4.506 7.671 1 T 5.785e+05 0.00e+00 a 0 86 41 0 97 3.936 7.673 1 T 2.108e+06 0.00e+00 a 0 35 41 0 98 3.858 7.675 1 T 1.604e+06 0.00e+00 a 0 34 41 0 99 3.658 7.673 1 T 8.082e+05 0.00e+00 a 0 79 41 0 100 3.568 7.675 1 T 1.507e+06 0.00e+00 a 0 80 41 0 101 3.396 7.673 1 T 1.665e+06 0.00e+00 a 0 23 41 0 102 3.025 7.675 1 T 8.475e+05 0.00e+00 a 0 24 41 0 103 0.953 7.673 1 T 7.247e+05 0.00e+00 a 0 210 41 0 104 0.883 7.669 1 T 4.679e+05 0.00e+00 a 0 209 41 0 106 2.366 9.093 1 T 4.106e+06 0.00e+00 a 0 88 100 0 107 2.044 9.093 1 T 2.955e+06 0.00e+00 a 0 89 100 0 108 1.886 9.092 1 T 1.048e+06 0.00e+00 a 0 72 100 0 110 3.393 8.468 1 T 8.787e+05 0.00e+00 a 0 104 132 0 111 2.818 8.468 1 T 6.675e+05 0.00e+00 a 0 105 132 0 112 1.958 8.469 1 T 5.917e+06 0.00e+00 a 0 115 132 0 113 1.248 8.468 1 T 6.958e+05 0.00e+00 a 0 122 132 0 114 0.890 8.469 1 T 6.811e+05 0.00e+00 a 0 125 132 0 117 1.450 8.361 1 T 1.685e+06 0.00e+00 a 0 123 142 0 118 0.950 8.361 1 T 1.817e+06 0.00e+00 a 0 116 142 0 119 0.894 8.359 1 T 6.426e+05 0.00e+00 a 0 125 142 0 120 4.202 8.084 1 T 9.221e+05 0.00e+00 a 0 134 157 0 121 3.731 8.082 1 T 3.716e+06 0.00e+00 a 0 185 157 0 124 1.443 8.081 1 T 1.088e+06 0.00e+00 a 0 123 157 0 125 1.387 8.082 1 T 1.143e+06 0.00e+00 a 0 135 157 0 126 0.952 8.082 1 T 1.251e+06 0.00e+00 a 0 210 157 0 127 3.750 8.410 1 T 4.355e+06 0.00e+00 a 0 185 188 0 128 2.233 8.410 1 T 1.132e+06 0.00e+00 a 0 176 188 0 # 129 1.977 8.410 1 T 4.183e+06 0.00e+00 a 0 180 188 0 # 177 188 131 1.676 8.175 1 T 5.340e+06 0.00e+00 a 0 206 222 0 133 3.179 8.176 1 T 7.935e+05 0.00e+00 a 0 13 222 0 134 2.991 8.175 1 T 4.797e+06 0.00e+00 a 0 12 222 0 135 4.375 8.173 1 T 8.086e+05 0.00e+00 a 0 32 222 0 136 4.426 8.284 1 T 5.444e+05 0.00e+00 a 0 174 200 0 137 4.696 8.175 1 T 1.241e+06 0.00e+00 a 0 190 222 0 138 4.763 8.175 1 T 9.967e+05 0.00e+00 a 0 10 222 0 139 7.681 8.355 1 T 5.549e+05 0.00e+00 a 0 153 142 0 # 142 4.461 3.002 1 T 4.219e+06 0.00e+00 a 0 224 12 0 144 4.572 3.032 1 T 2.847e+06 0.00e+00 a 0 202 24 0 149 4.734 3.033 1 T 4.035e+06 0.00e+00 a 0 0 0 0 153 4.515 1.884 1 T 6.441e+06 0.00e+00 a 0 86 72 0 155 3.657 1.582 1 T 1.343e+06 0.00e+00 a 0 79 51 0 156 3.656 1.712 1 T 1.144e+06 0.00e+00 a 0 79 46 0 157 3.649 1.825 1 T 1.134e+06 0.00e+00 a 0 79 45 0 158 3.587 1.828 1 T 1.236e+06 0.00e+00 a 0 80 45 0 # 159 4.462 3.180 1 T 2.657e+06 0.00e+00 a 0 224 13 0 160 0.875 8.174 1 T 1.259e+06 0.00e+00 a 0 209 222 0 161 0.954 8.176 1 T 7.915e+05 0.00e+00 a 0 210 222 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.76 . . 30609 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30609 1 stop_ save_