data_30555 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30555 _Entry.Title ; Solution structure of AcaTx1, a potassium channel inhibitor from the sea anemone Antopleura cascaia ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-05 _Entry.Accession_date 2019-01-05 _Entry.Last_release_date 2019-07-03 _Entry.Original_release_date 2019-07-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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' 30555 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 G. Amorim G. C. . . 30555 2 B. Madio B. . . . 30555 3 F. Almeida F. C.L. . . 30555 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30555 neurotoxin . 30555 pore-blocking . 30555 'potassium channel inhibitor' . 30555 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30555 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 30555 '15N chemical shifts' 25 30555 '1H chemical shifts' 159 30555 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 . . 2020-01-10 . original BMRB . 30555 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NK9 . 30555 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30555 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural Features of Potassium Channel Inhibition By Acatx1, A Novel Sea Anemone Neurotoxin. ; _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 0353 _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 G. Amorim G. C. . . 30555 1 2 F. Almeida F. C.L. . . 30555 1 3 B. Madio B. . . . 30555 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30555 _Assembly.ID 1 _Assembly.Name 'Aca 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 . _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 . . . . . . 30555 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 1 1 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 30555 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 30555 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30555 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30555 _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 ; CGGAGAKCSTKSDCCSGLWC SGSGHCYHRRYT ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3348.779 _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 9 CYS . 30555 1 2 10 GLY . 30555 1 3 11 GLY . 30555 1 4 12 ALA . 30555 1 5 13 GLY . 30555 1 6 14 ALA . 30555 1 7 15 LYS . 30555 1 8 16 CYS . 30555 1 9 17 SER . 30555 1 10 18 THR . 30555 1 11 19 LYS . 30555 1 12 20 SER . 30555 1 13 21 ASP . 30555 1 14 22 CYS . 30555 1 15 23 CYS . 30555 1 16 24 SER . 30555 1 17 25 GLY . 30555 1 18 26 LEU . 30555 1 19 27 TRP . 30555 1 20 28 CYS . 30555 1 21 29 SER . 30555 1 22 30 GLY . 30555 1 23 31 SER . 30555 1 24 32 GLY . 30555 1 25 33 HIS . 30555 1 26 34 CYS . 30555 1 27 35 TYR . 30555 1 28 36 HIS . 30555 1 29 37 ARG . 30555 1 30 38 ARG . 30555 1 31 39 TYR . 30555 1 32 40 THR . 30555 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 . CYS 1 1 30555 1 . GLY 2 2 30555 1 . GLY 3 3 30555 1 . ALA 4 4 30555 1 . GLY 5 5 30555 1 . ALA 6 6 30555 1 . LYS 7 7 30555 1 . CYS 8 8 30555 1 . SER 9 9 30555 1 . THR 10 10 30555 1 . LYS 11 11 30555 1 . SER 12 12 30555 1 . ASP 13 13 30555 1 . CYS 14 14 30555 1 . CYS 15 15 30555 1 . SER 16 16 30555 1 . GLY 17 17 30555 1 . LEU 18 18 30555 1 . TRP 19 19 30555 1 . CYS 20 20 30555 1 . SER 21 21 30555 1 . GLY 22 22 30555 1 . SER 23 23 30555 1 . GLY 24 24 30555 1 . HIS 25 25 30555 1 . CYS 26 26 30555 1 . TYR 27 27 30555 1 . HIS 28 28 30555 1 . ARG 29 29 30555 1 . ARG 30 30 30555 1 . TYR 31 31 30555 1 . THR 32 32 30555 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 30555 _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 . 6109 organism . Anthopleura Anthopleura . . Eukaryota Metazoa Anthopleura . . . . . . . . . . . . . . 30555 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 30555 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30555 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30555 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM [U-99% 13C; U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 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 AcaTx1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 30555 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30555 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30555 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30555 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM [U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 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 AcaTx1 '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 30555 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30555 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30555 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 30555 _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' 50 . mM 30555 1 pH 7.0 . pH 30555 1 pressure 1 . atm 30555 1 temperature 298 . K 30555 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30555 _Sample_condition_list.ID 2 _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' 50 . mM 30555 2 pH 7 . pH 30555 2 pressure 1 . atm 30555 2 temperature 278 . K 30555 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30555 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30555 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30555 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30555 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken et al., 2005' . . 30555 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30555 2 . 'data analysis' 30555 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30555 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30555 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30555 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30555 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30555 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30555 4 . 'structure calculation' 30555 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 30555 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30555 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30555 _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 DRX . 600 . . . 30555 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30555 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 30555 _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-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30555 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 10 '3D HBCBCGCDHD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 11 '3D HBCBCGCDCEHE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30555 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30555 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30555 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30555 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30555 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 30555 _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 . . . . . 30555 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30555 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30555 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 30555 _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-15N HSQC' . . . 30555 1 2 '2D 1H-13C HSQC' . . . 30555 1 3 '3D HN(CA)CO' . . . 30555 1 4 '3D HNCACB' . . . 30555 1 5 '3D CBCA(CO)NH' . . . 30555 1 6 '3D HBHA(CO)NH' . . . 30555 1 7 '3D HNCACB' . . . 30555 1 8 '2D 1H-13C HSQC' . . . 30555 1 9 '3D HNCO' . . . 30555 1 10 '3D HBCBCGCDHD' . . . 30555 1 11 '3D HBCBCGCDCEHE' . . . 30555 1 12 '3D 1H-13C NOESY aromatic' . . . 30555 1 13 '3D 1H-13C NOESY aliphatic' . . . 30555 1 14 '3D 1H-15N NOESY' . . . 30555 1 15 '3D HCCH-TOCSY' . . . 30555 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 1 1 CYS HA H 1 4.491 . . . . . . . A 9 CYS HA . 30555 1 2 . 1 1 1 1 CYS HB2 H 1 2.693 . . . . . . . A 9 CYS HB2 . 30555 1 3 . 1 1 1 1 CYS HB3 H 1 3.109 . . . . . . . A 9 CYS HB3 . 30555 1 4 . 1 1 2 2 GLY H H 1 8.423 . . . . . . . A 10 GLY H . 30555 1 5 . 1 1 2 2 GLY HA2 H 1 4.040 . . . . . . . A 10 GLY HA2 . 30555 1 6 . 1 1 2 2 GLY HA3 H 1 3.770 . . . . . . . A 10 GLY HA3 . 30555 1 7 . 1 1 3 3 GLY H H 1 8.242 . . . . . . . A 11 GLY H . 30555 1 8 . 1 1 3 3 GLY HA2 H 1 4.056 . . . . . . . A 11 GLY HA2 . 30555 1 9 . 1 1 3 3 GLY HA3 H 1 3.524 . . . . . . . A 11 GLY HA3 . 30555 1 10 . 1 1 4 4 ALA H H 1 8.420 . . . . . . . A 12 ALA H . 30555 1 11 . 1 1 4 4 ALA HA H 1 3.544 . . . . . . . A 12 ALA HA . 30555 1 12 . 1 1 4 4 ALA HB1 H 1 1.293 . . . . . . . A 12 ALA HB1 . 30555 1 13 . 1 1 4 4 ALA HB2 H 1 1.293 . . . . . . . A 12 ALA HB2 . 30555 1 14 . 1 1 4 4 ALA HB3 H 1 1.293 . . . . . . . A 12 ALA HB3 . 30555 1 15 . 1 1 4 4 ALA CA C 13 54.168 . . . . . . . A 12 ALA CA . 30555 1 16 . 1 1 4 4 ALA N N 15 120.712 . . . . . . . A 12 ALA N . 30555 1 17 . 1 1 5 5 GLY H H 1 9.161 . . . . . . . A 13 GLY H . 30555 1 18 . 1 1 5 5 GLY HA2 H 1 4.375 . . . . . . . A 13 GLY HA2 . 30555 1 19 . 1 1 5 5 GLY HA3 H 1 3.538 . . . . . . . A 13 GLY HA3 . 30555 1 20 . 1 1 5 5 GLY CA C 13 45.173 . . . . . . . A 13 GLY CA . 30555 1 21 . 1 1 5 5 GLY N N 15 112.243 . . . . . . . A 13 GLY N . 30555 1 22 . 1 1 6 6 ALA H H 1 8.308 . . . . . . . A 14 ALA H . 30555 1 23 . 1 1 6 6 ALA HA H 1 4.246 . . . . . . . A 14 ALA HA . 30555 1 24 . 1 1 6 6 ALA HB1 H 1 1.410 . . . . . . . A 14 ALA HB1 . 30555 1 25 . 1 1 6 6 ALA HB2 H 1 1.410 . . . . . . . A 14 ALA HB2 . 30555 1 26 . 1 1 6 6 ALA HB3 H 1 1.410 . . . . . . . A 14 ALA HB3 . 30555 1 27 . 1 1 6 6 ALA CA C 13 52.167 . . . . . . . A 14 ALA CA . 30555 1 28 . 1 1 6 6 ALA N N 15 124.781 . . . . . . . A 14 ALA N . 30555 1 29 . 1 1 7 7 LYS H H 1 8.335 . . . . . . . A 15 LYS H . 30555 1 30 . 1 1 7 7 LYS HA H 1 4.495 . . . . . . . A 15 LYS HA . 30555 1 31 . 1 1 7 7 LYS HB2 H 1 1.648 . . . . . . . A 15 LYS HB2 . 30555 1 32 . 1 1 7 7 LYS HB3 H 1 1.648 . . . . . . . A 15 LYS HB3 . 30555 1 33 . 1 1 7 7 LYS HG2 H 1 1.460 . . . . . . . A 15 LYS HG2 . 30555 1 34 . 1 1 7 7 LYS HG3 H 1 1.342 . . . . . . . A 15 LYS HG3 . 30555 1 35 . 1 1 7 7 LYS HD2 H 1 1.585 . . . . . . . A 15 LYS HD2 . 30555 1 36 . 1 1 7 7 LYS HD3 H 1 1.585 . . . . . . . A 15 LYS HD3 . 30555 1 37 . 1 1 7 7 LYS N N 15 119.639 . . . . . . . A 15 LYS N . 30555 1 38 . 1 1 8 8 CYS H H 1 8.184 . . . . . . . A 16 CYS H . 30555 1 39 . 1 1 8 8 CYS HA H 1 4.738 . . . . . . . A 16 CYS HA . 30555 1 40 . 1 1 8 8 CYS HB2 H 1 3.231 . . . . . . . A 16 CYS HB2 . 30555 1 41 . 1 1 8 8 CYS HB3 H 1 3.058 . . . . . . . A 16 CYS HB3 . 30555 1 42 . 1 1 9 9 SER H H 1 9.641 . . . . . . . A 17 SER H . 30555 1 43 . 1 1 9 9 SER HA H 1 4.564 . . . . . . . A 17 SER HA . 30555 1 44 . 1 1 9 9 SER HB2 H 1 3.808 . . . . . . . A 17 SER HB2 . 30555 1 45 . 1 1 9 9 SER HB3 H 1 3.806 . . . . . . . A 17 SER HB3 . 30555 1 46 . 1 1 9 9 SER CA C 13 59.433 . . . . . . . A 17 SER CA . 30555 1 47 . 1 1 9 9 SER N N 15 115.155 . . . . . . . A 17 SER N . 30555 1 48 . 1 1 10 10 THR H H 1 7.921 . . . . . . . A 18 THR H . 30555 1 49 . 1 1 10 10 THR HA H 1 4.573 . . . . . . . A 18 THR HA . 30555 1 50 . 1 1 10 10 THR HB H 1 4.314 . . . . . . . A 18 THR HB . 30555 1 51 . 1 1 10 10 THR HG21 H 1 1.063 . . . . . . . A 18 THR HG21 . 30555 1 52 . 1 1 10 10 THR HG22 H 1 1.063 . . . . . . . A 18 THR HG22 . 30555 1 53 . 1 1 10 10 THR HG23 H 1 1.063 . . . . . . . A 18 THR HG23 . 30555 1 54 . 1 1 10 10 THR CA C 13 59.915 . . . . . . . A 18 THR CA . 30555 1 55 . 1 1 10 10 THR N N 15 112.578 . . . . . . . A 18 THR N . 30555 1 56 . 1 1 11 11 LYS HA H 1 3.658 . . . . . . . A 19 LYS HA . 30555 1 57 . 1 1 11 11 LYS HB2 H 1 1.931 . . . . . . . A 19 LYS HB2 . 30555 1 58 . 1 1 11 11 LYS HB3 H 1 1.697 . . . . . . . A 19 LYS HB3 . 30555 1 59 . 1 1 11 11 LYS HG2 H 1 1.210 . . . . . . . A 19 LYS HG2 . 30555 1 60 . 1 1 11 11 LYS HG3 H 1 1.201 . . . . . . . A 19 LYS HG3 . 30555 1 61 . 1 1 11 11 LYS HD2 H 1 1.191 . . . . . . . A 19 LYS HD2 . 30555 1 62 . 1 1 11 11 LYS HD3 H 1 1.220 . . . . . . . A 19 LYS HD3 . 30555 1 63 . 1 1 11 11 LYS CA C 13 60.429 . . . . . . . A 19 LYS CA . 30555 1 64 . 1 1 11 11 LYS CB C 13 32.066 . . . . . . . A 19 LYS CB . 30555 1 65 . 1 1 11 11 LYS CG C 13 24.438 . . . . . . . A 19 LYS CG . 30555 1 66 . 1 1 11 11 LYS CD C 13 29.343 . . . . . . . A 19 LYS CD . 30555 1 67 . 1 1 12 12 SER H H 1 7.963 . . . . . . . A 20 SER H . 30555 1 68 . 1 1 12 12 SER HA H 1 4.192 . . . . . . . A 20 SER HA . 30555 1 69 . 1 1 12 12 SER HB2 H 1 3.780 . . . . . . . A 20 SER HB2 . 30555 1 70 . 1 1 12 12 SER HB3 H 1 3.779 . . . . . . . A 20 SER HB3 . 30555 1 71 . 1 1 12 12 SER C C 13 174.670 . . . . . . . A 20 SER C . 30555 1 72 . 1 1 12 12 SER CA C 13 60.467 . . . . . . . A 20 SER CA . 30555 1 73 . 1 1 12 12 SER CB C 13 62.674 . . . . . . . A 20 SER CB . 30555 1 74 . 1 1 12 12 SER N N 15 112.057 . . . . . . . A 20 SER N . 30555 1 75 . 1 1 13 13 ASP H H 1 7.585 . . . . . . . A 21 ASP H . 30555 1 76 . 1 1 13 13 ASP HA H 1 4.527 . . . . . . . A 21 ASP HA . 30555 1 77 . 1 1 13 13 ASP HB2 H 1 2.873 . . . . . . . A 21 ASP HB2 . 30555 1 78 . 1 1 13 13 ASP HB3 H 1 2.878 . . . . . . . A 21 ASP HB3 . 30555 1 79 . 1 1 13 13 ASP C C 13 176.882 . . . . . . . A 21 ASP C . 30555 1 80 . 1 1 13 13 ASP CA C 13 56.132 . . . . . . . A 21 ASP CA . 30555 1 81 . 1 1 13 13 ASP CB C 13 42.143 . . . . . . . A 21 ASP CB . 30555 1 82 . 1 1 13 13 ASP N N 15 119.006 . . . . . . . A 21 ASP N . 30555 1 83 . 1 1 14 14 CYS H H 1 8.029 . . . . . . . A 22 CYS H . 30555 1 84 . 1 1 14 14 CYS HA H 1 5.169 . . . . . . . A 22 CYS HA . 30555 1 85 . 1 1 14 14 CYS HB2 H 1 3.046 . . . . . . . A 22 CYS HB2 . 30555 1 86 . 1 1 14 14 CYS HB3 H 1 2.620 . . . . . . . A 22 CYS HB3 . 30555 1 87 . 1 1 14 14 CYS C C 13 174.195 . . . . . . . A 22 CYS C . 30555 1 88 . 1 1 14 14 CYS CA C 13 52.583 . . . . . . . A 22 CYS CA . 30555 1 89 . 1 1 14 14 CYS CB C 13 41.014 . . . . . . . A 22 CYS CB . 30555 1 90 . 1 1 14 14 CYS N N 15 119.295 . . . . . . . A 22 CYS N . 30555 1 91 . 1 1 15 15 CYS H H 1 9.358 . . . . . . . A 23 CYS H . 30555 1 92 . 1 1 15 15 CYS HA H 1 4.446 . . . . . . . A 23 CYS HA . 30555 1 93 . 1 1 15 15 CYS HB2 H 1 3.283 . . . . . . . A 23 CYS HB2 . 30555 1 94 . 1 1 15 15 CYS HB3 H 1 2.399 . . . . . . . A 23 CYS HB3 . 30555 1 95 . 1 1 15 15 CYS C C 13 173.132 . . . . . . . A 23 CYS C . 30555 1 96 . 1 1 15 15 CYS CA C 13 54.381 . . . . . . . A 23 CYS CA . 30555 1 97 . 1 1 15 15 CYS CB C 13 40.081 . . . . . . . A 23 CYS CB . 30555 1 98 . 1 1 15 15 CYS N N 15 121.308 . . . . . . . A 23 CYS N . 30555 1 99 . 1 1 16 16 SER H H 1 8.504 . . . . . . . A 24 SER H . 30555 1 100 . 1 1 16 16 SER HA H 1 3.984 . . . . . . . A 24 SER HA . 30555 1 101 . 1 1 16 16 SER HB2 H 1 3.757 . . . . . . . A 24 SER HB2 . 30555 1 102 . 1 1 16 16 SER HB3 H 1 3.755 . . . . . . . A 24 SER HB3 . 30555 1 103 . 1 1 16 16 SER CA C 13 60.385 . . . . . . . A 24 SER CA . 30555 1 104 . 1 1 16 16 SER CB C 13 63.166 . . . . . . . A 24 SER CB . 30555 1 105 . 1 1 16 16 SER N N 15 114.055 . . . . . . . A 24 SER N . 30555 1 106 . 1 1 17 17 GLY HA2 H 1 3.567 . . . . . . . A 25 GLY HA2 . 30555 1 107 . 1 1 17 17 GLY HA3 H 1 4.226 . . . . . . . A 25 GLY HA3 . 30555 1 108 . 1 1 17 17 GLY CA C 13 44.966 . . . . . . . A 25 GLY CA . 30555 1 109 . 1 1 18 18 LEU H H 1 7.731 . . . . . . . A 26 LEU H . 30555 1 110 . 1 1 18 18 LEU HA H 1 4.687 . . . . . . . A 26 LEU HA . 30555 1 111 . 1 1 18 18 LEU HB2 H 1 1.890 . . . . . . . A 26 LEU HB2 . 30555 1 112 . 1 1 18 18 LEU HB3 H 1 1.171 . . . . . . . A 26 LEU HB3 . 30555 1 113 . 1 1 18 18 LEU HG H 1 1.053 . . . . . . . A 26 LEU HG . 30555 1 114 . 1 1 18 18 LEU HD11 H 1 0.251 . . . . . . . A 26 LEU HD11 . 30555 1 115 . 1 1 18 18 LEU HD12 H 1 0.251 . . . . . . . A 26 LEU HD12 . 30555 1 116 . 1 1 18 18 LEU HD13 H 1 0.251 . . . . . . . A 26 LEU HD13 . 30555 1 117 . 1 1 18 18 LEU HD21 H 1 0.655 . . . . . . . A 26 LEU HD21 . 30555 1 118 . 1 1 18 18 LEU HD22 H 1 0.655 . . . . . . . A 26 LEU HD22 . 30555 1 119 . 1 1 18 18 LEU HD23 H 1 0.655 . . . . . . . A 26 LEU HD23 . 30555 1 120 . 1 1 18 18 LEU C C 13 174.964 . . . . . . . A 26 LEU C . 30555 1 121 . 1 1 18 18 LEU CA C 13 54.589 . . . . . . . A 26 LEU CA . 30555 1 122 . 1 1 18 18 LEU CB C 13 43.356 . . . . . . . A 26 LEU CB . 30555 1 123 . 1 1 18 18 LEU CG C 13 28.118 . . . . . . . A 26 LEU CG . 30555 1 124 . 1 1 18 18 LEU CD1 C 13 23.926 . . . . . . . A 26 LEU CD1 . 30555 1 125 . 1 1 18 18 LEU CD2 C 13 26.436 . . . . . . . A 26 LEU CD2 . 30555 1 126 . 1 1 18 18 LEU N N 15 120.384 . . . . . . . A 26 LEU N . 30555 1 127 . 1 1 19 19 TRP H H 1 8.656 . . . . . . . A 27 TRP H . 30555 1 128 . 1 1 19 19 TRP HA H 1 4.480 . . . . . . . A 27 TRP HA . 30555 1 129 . 1 1 19 19 TRP HB2 H 1 3.072 . . . . . . . A 27 TRP HB2 . 30555 1 130 . 1 1 19 19 TRP HB3 H 1 2.331 . . . . . . . A 27 TRP HB3 . 30555 1 131 . 1 1 19 19 TRP HD1 H 1 7.072 . . . . . . . A 27 TRP HD1 . 30555 1 132 . 1 1 19 19 TRP HE1 H 1 10.103 . . . . . . . A 27 TRP HE1 . 30555 1 133 . 1 1 19 19 TRP HZ2 H 1 7.380 . . . . . . . A 27 TRP HZ2 . 30555 1 134 . 1 1 19 19 TRP C C 13 173.474 . . . . . . . A 27 TRP C . 30555 1 135 . 1 1 19 19 TRP CA C 13 55.603 . . . . . . . A 27 TRP CA . 30555 1 136 . 1 1 19 19 TRP CB C 13 32.101 . . . . . . . A 27 TRP CB . 30555 1 137 . 1 1 19 19 TRP CD1 C 13 126.554 . . . . . . . A 27 TRP CD1 . 30555 1 138 . 1 1 19 19 TRP CZ2 C 13 114.555 . . . . . . . A 27 TRP CZ2 . 30555 1 139 . 1 1 19 19 TRP N N 15 120.406 . . . . . . . A 27 TRP N . 30555 1 140 . 1 1 19 19 TRP NE1 N 15 129.460 . . . . . . . A 27 TRP NE1 . 30555 1 141 . 1 1 20 20 CYS H H 1 8.557 . . . . . . . A 28 CYS H . 30555 1 142 . 1 1 20 20 CYS HA H 1 5.106 . . . . . . . A 28 CYS HA . 30555 1 143 . 1 1 20 20 CYS HB2 H 1 2.740 . . . . . . . A 28 CYS HB2 . 30555 1 144 . 1 1 20 20 CYS HB3 H 1 2.384 . . . . . . . A 28 CYS HB3 . 30555 1 145 . 1 1 20 20 CYS C C 13 175.105 . . . . . . . A 28 CYS C . 30555 1 146 . 1 1 20 20 CYS CA C 13 54.875 . . . . . . . A 28 CYS CA . 30555 1 147 . 1 1 20 20 CYS CB C 13 40.846 . . . . . . . A 28 CYS CB . 30555 1 148 . 1 1 20 20 CYS N N 15 119.908 . . . . . . . A 28 CYS N . 30555 1 149 . 1 1 21 21 SER H H 1 9.262 . . . . . . . A 29 SER H . 30555 1 150 . 1 1 21 21 SER HA H 1 4.462 . . . . . . . A 29 SER HA . 30555 1 151 . 1 1 21 21 SER HB2 H 1 4.071 . . . . . . . A 29 SER HB2 . 30555 1 152 . 1 1 21 21 SER HB3 H 1 3.794 . . . . . . . A 29 SER HB3 . 30555 1 153 . 1 1 21 21 SER C C 13 176.192 . . . . . . . A 29 SER C . 30555 1 154 . 1 1 21 21 SER CA C 13 58.085 . . . . . . . A 29 SER CA . 30555 1 155 . 1 1 21 21 SER CB C 13 65.203 . . . . . . . A 29 SER CB . 30555 1 156 . 1 1 21 21 SER N N 15 126.926 . . . . . . . A 29 SER N . 30555 1 157 . 1 1 22 22 GLY HA2 H 1 3.950 . . . . . . . A 30 GLY HA2 . 30555 1 158 . 1 1 22 22 GLY HA3 H 1 3.950 . . . . . . . A 30 GLY HA3 . 30555 1 159 . 1 1 22 22 GLY CA C 13 46.743 . . . . . . . A 30 GLY CA . 30555 1 160 . 1 1 23 23 SER HA H 1 4.466 . . . . . . . A 31 SER HA . 30555 1 161 . 1 1 23 23 SER HB2 H 1 4.101 . . . . . . . A 31 SER HB2 . 30555 1 162 . 1 1 23 23 SER HB3 H 1 3.841 . . . . . . . A 31 SER HB3 . 30555 1 163 . 1 1 23 23 SER CA C 13 57.984 . . . . . . . A 31 SER CA . 30555 1 164 . 1 1 23 23 SER CB C 13 63.576 . . . . . . . A 31 SER CB . 30555 1 165 . 1 1 24 24 GLY H H 1 8.081 . . . . . . . A 32 GLY H . 30555 1 166 . 1 1 24 24 GLY HA2 H 1 3.910 . . . . . . . A 32 GLY HA2 . 30555 1 167 . 1 1 24 24 GLY HA3 H 1 3.758 . . . . . . . A 32 GLY HA3 . 30555 1 168 . 1 1 24 24 GLY C C 13 175.047 . . . . . . . A 32 GLY C . 30555 1 169 . 1 1 24 24 GLY CA C 13 47.010 . . . . . . . A 32 GLY CA . 30555 1 170 . 1 1 24 24 GLY N N 15 111.598 . . . . . . . A 32 GLY N . 30555 1 171 . 1 1 25 25 HIS H H 1 7.609 . . . . . . . A 33 HIS H . 30555 1 172 . 1 1 25 25 HIS HA H 1 5.548 . . . . . . . A 33 HIS HA . 30555 1 173 . 1 1 25 25 HIS HB2 H 1 2.640 . . . . . . . A 33 HIS HB2 . 30555 1 174 . 1 1 25 25 HIS HB3 H 1 2.628 . . . . . . . A 33 HIS HB3 . 30555 1 175 . 1 1 25 25 HIS HD2 H 1 6.787 . . . . . . . A 33 HIS HD2 . 30555 1 176 . 1 1 25 25 HIS C C 13 176.058 . . . . . . . A 33 HIS C . 30555 1 177 . 1 1 25 25 HIS CA C 13 55.110 . . . . . . . A 33 HIS CA . 30555 1 178 . 1 1 25 25 HIS CB C 13 33.483 . . . . . . . A 33 HIS CB . 30555 1 179 . 1 1 25 25 HIS N N 15 116.297 . . . . . . . A 33 HIS N . 30555 1 180 . 1 1 26 26 CYS H H 1 9.342 . . . . . . . A 34 CYS H . 30555 1 181 . 1 1 26 26 CYS HA H 1 5.500 . . . . . . . A 34 CYS HA . 30555 1 182 . 1 1 26 26 CYS HB2 H 1 3.139 . . . . . . . A 34 CYS HB2 . 30555 1 183 . 1 1 26 26 CYS HB3 H 1 2.548 . . . . . . . A 34 CYS HB3 . 30555 1 184 . 1 1 26 26 CYS C C 13 176.403 . . . . . . . A 34 CYS C . 30555 1 185 . 1 1 26 26 CYS CA C 13 55.218 . . . . . . . A 34 CYS CA . 30555 1 186 . 1 1 26 26 CYS CB C 13 40.460 . . . . . . . A 34 CYS CB . 30555 1 187 . 1 1 26 26 CYS N N 15 123.789 . . . . . . . A 34 CYS N . 30555 1 188 . 1 1 27 27 TYR H H 1 10.027 . . . . . . . A 35 TYR H . 30555 1 189 . 1 1 27 27 TYR HA H 1 4.957 . . . . . . . A 35 TYR HA . 30555 1 190 . 1 1 27 27 TYR HB2 H 1 2.994 . . . . . . . A 35 TYR HB2 . 30555 1 191 . 1 1 27 27 TYR HB3 H 1 2.991 . . . . . . . A 35 TYR HB3 . 30555 1 192 . 1 1 27 27 TYR HD1 H 1 7.172 . . . . . . . A 35 TYR HD1 . 30555 1 193 . 1 1 27 27 TYR HD2 H 1 7.172 . . . . . . . A 35 TYR HD2 . 30555 1 194 . 1 1 27 27 TYR HE1 H 1 6.482 . . . . . . . A 35 TYR HE1 . 30555 1 195 . 1 1 27 27 TYR HE2 H 1 6.482 . . . . . . . A 35 TYR HE2 . 30555 1 196 . 1 1 27 27 TYR C C 13 174.987 . . . . . . . A 35 TYR C . 30555 1 197 . 1 1 27 27 TYR CA C 13 56.333 . . . . . . . A 35 TYR CA . 30555 1 198 . 1 1 27 27 TYR CB C 13 41.930 . . . . . . . A 35 TYR CB . 30555 1 199 . 1 1 27 27 TYR CD1 C 13 134.199 . . . . . . . A 35 TYR CD1 . 30555 1 200 . 1 1 27 27 TYR CD2 C 13 134.199 . . . . . . . A 35 TYR CD2 . 30555 1 201 . 1 1 27 27 TYR CE1 C 13 117.307 . . . . . . . A 35 TYR CE1 . 30555 1 202 . 1 1 27 27 TYR CE2 C 13 117.307 . . . . . . . A 35 TYR CE2 . 30555 1 203 . 1 1 27 27 TYR N N 15 124.974 . . . . . . . A 35 TYR N . 30555 1 204 . 1 1 28 28 HIS H H 1 8.671 . . . . . . . A 36 HIS H . 30555 1 205 . 1 1 28 28 HIS HA H 1 4.553 . . . . . . . A 36 HIS HA . 30555 1 206 . 1 1 28 28 HIS HB2 H 1 2.964 . . . . . . . A 36 HIS HB2 . 30555 1 207 . 1 1 28 28 HIS HB3 H 1 2.919 . . . . . . . A 36 HIS HB3 . 30555 1 208 . 1 1 28 28 HIS HD2 H 1 6.947 . . . . . . . A 36 HIS HD2 . 30555 1 209 . 1 1 28 28 HIS C C 13 173.406 . . . . . . . A 36 HIS C . 30555 1 210 . 1 1 28 28 HIS CA C 13 56.569 . . . . . . . A 36 HIS CA . 30555 1 211 . 1 1 28 28 HIS CB C 13 30.984 . . . . . . . A 36 HIS CB . 30555 1 212 . 1 1 28 28 HIS N N 15 120.418 . . . . . . . A 36 HIS N . 30555 1 213 . 1 1 29 29 ARG H H 1 7.993 . . . . . . . A 37 ARG H . 30555 1 214 . 1 1 29 29 ARG HA H 1 4.348 . . . . . . . A 37 ARG HA . 30555 1 215 . 1 1 29 29 ARG HB2 H 1 2.163 . . . . . . . A 37 ARG HB2 . 30555 1 216 . 1 1 29 29 ARG HB3 H 1 1.822 . . . . . . . A 37 ARG HB3 . 30555 1 217 . 1 1 29 29 ARG HG2 H 1 1.905 . . . . . . . A 37 ARG HG2 . 30555 1 218 . 1 1 29 29 ARG HG3 H 1 1.905 . . . . . . . A 37 ARG HG3 . 30555 1 219 . 1 1 29 29 ARG HD2 H 1 3.673 . . . . . . . A 37 ARG HD2 . 30555 1 220 . 1 1 29 29 ARG HD3 H 1 3.668 . . . . . . . A 37 ARG HD3 . 30555 1 221 . 1 1 29 29 ARG C C 13 176.301 . . . . . . . A 37 ARG C . 30555 1 222 . 1 1 29 29 ARG CA C 13 63.268 . . . . . . . A 37 ARG CA . 30555 1 223 . 1 1 29 29 ARG CB C 13 32.063 . . . . . . . A 37 ARG CB . 30555 1 224 . 1 1 29 29 ARG CG C 13 27.099 . . . . . . . A 37 ARG CG . 30555 1 225 . 1 1 29 29 ARG CD C 13 50.681 . . . . . . . A 37 ARG CD . 30555 1 226 . 1 1 29 29 ARG N N 15 124.644 . . . . . . . A 37 ARG N . 30555 1 227 . 1 1 30 30 ARG H H 1 8.250 . . . . . . . A 38 ARG H . 30555 1 228 . 1 1 30 30 ARG HA H 1 4.137 . . . . . . . A 38 ARG HA . 30555 1 229 . 1 1 30 30 ARG HB2 H 1 1.575 . . . . . . . A 38 ARG HB2 . 30555 1 230 . 1 1 30 30 ARG HB3 H 1 1.510 . . . . . . . A 38 ARG HB3 . 30555 1 231 . 1 1 30 30 ARG HG2 H 1 1.336 . . . . . . . A 38 ARG HG2 . 30555 1 232 . 1 1 30 30 ARG HG3 H 1 1.323 . . . . . . . A 38 ARG HG3 . 30555 1 233 . 1 1 30 30 ARG HD2 H 1 2.987 . . . . . . . A 38 ARG HD2 . 30555 1 234 . 1 1 30 30 ARG HD3 H 1 2.987 . . . . . . . A 38 ARG HD3 . 30555 1 235 . 1 1 30 30 ARG C C 13 175.553 . . . . . . . A 38 ARG C . 30555 1 236 . 1 1 30 30 ARG CA C 13 55.895 . . . . . . . A 38 ARG CA . 30555 1 237 . 1 1 30 30 ARG CB C 13 31.064 . . . . . . . A 38 ARG CB . 30555 1 238 . 1 1 30 30 ARG CG C 13 27.002 . . . . . . . A 38 ARG CG . 30555 1 239 . 1 1 30 30 ARG CD C 13 43.204 . . . . . . . A 38 ARG CD . 30555 1 240 . 1 1 30 30 ARG N N 15 119.957 . . . . . . . A 38 ARG N . 30555 1 241 . 1 1 31 31 TYR H H 1 8.165 . . . . . . . A 39 TYR H . 30555 1 242 . 1 1 31 31 TYR HA H 1 4.567 . . . . . . . A 39 TYR HA . 30555 1 243 . 1 1 31 31 TYR HB2 H 1 3.057 . . . . . . . A 39 TYR HB2 . 30555 1 244 . 1 1 31 31 TYR HB3 H 1 2.794 . . . . . . . A 39 TYR HB3 . 30555 1 245 . 1 1 31 31 TYR HD1 H 1 7.026 . . . . . . . A 39 TYR HD1 . 30555 1 246 . 1 1 31 31 TYR HD2 H 1 7.026 . . . . . . . A 39 TYR HD2 . 30555 1 247 . 1 1 31 31 TYR HE1 H 1 6.649 . . . . . . . A 39 TYR HE1 . 30555 1 248 . 1 1 31 31 TYR HE2 H 1 6.649 . . . . . . . A 39 TYR HE2 . 30555 1 249 . 1 1 31 31 TYR C C 13 174.986 . . . . . . . A 39 TYR C . 30555 1 250 . 1 1 31 31 TYR CA C 13 57.610 . . . . . . . A 39 TYR CA . 30555 1 251 . 1 1 31 31 TYR CB C 13 38.764 . . . . . . . A 39 TYR CB . 30555 1 252 . 1 1 31 31 TYR CD1 C 13 133.213 . . . . . . . A 39 TYR CD1 . 30555 1 253 . 1 1 31 31 TYR CD2 C 13 133.213 . . . . . . . A 39 TYR CD2 . 30555 1 254 . 1 1 31 31 TYR CE1 C 13 118.020 . . . . . . . A 39 TYR CE1 . 30555 1 255 . 1 1 31 31 TYR CE2 C 13 118.020 . . . . . . . A 39 TYR CE2 . 30555 1 256 . 1 1 31 31 TYR N N 15 121.270 . . . . . . . A 39 TYR N . 30555 1 257 . 1 1 32 32 THR H H 1 7.634 . . . . . . . A 40 THR H . 30555 1 258 . 1 1 32 32 THR HA H 1 4.042 . . . . . . . A 40 THR HA . 30555 1 259 . 1 1 32 32 THR HB H 1 4.094 . . . . . . . A 40 THR HB . 30555 1 260 . 1 1 32 32 THR HG21 H 1 1.035 . . . . . . . A 40 THR HG21 . 30555 1 261 . 1 1 32 32 THR HG22 H 1 1.035 . . . . . . . A 40 THR HG22 . 30555 1 262 . 1 1 32 32 THR HG23 H 1 1.035 . . . . . . . A 40 THR HG23 . 30555 1 263 . 1 1 32 32 THR CA C 13 63.139 . . . . . . . A 40 THR CA . 30555 1 264 . 1 1 32 32 THR CB C 13 70.722 . . . . . . . A 40 THR CB . 30555 1 265 . 1 1 32 32 THR CG2 C 13 21.994 . . . . . . . A 40 THR CG2 . 30555 1 266 . 1 1 32 32 THR N N 15 119.863 . . . . . . . A 40 THR N . 30555 1 stop_ save_