data_34212 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34212 _Entry.Title ; NMR structure of purotoxin-6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-04 _Entry.Accession_date 2017-12-04 _Entry.Last_release_date 2018-12-11 _Entry.Original_release_date 2018-12-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34212 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 K. Nadezhdin K. D. . . 34212 2 P. Oparin P. B. . . 34212 3 A. Vassilevski A. A. . . 34212 4 A. Arseniev A. S. . . 34212 5 E. Grishin E. V. . . 34212 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34212 PROTEIN . 34212 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34212 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 78 34212 '1H chemical shifts' 213 34212 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-12-14 . original BMRB . 34212 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6F61 . 34212 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34212 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR structure of purotoxin-6 ; _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 K. Nadezhdin K. D. . . 34212 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34212 _Assembly.ID 1 _Assembly.Name purotoxin-6 _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 . . . . . . 34212 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 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 34212 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 34212 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 34212 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34212 _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 ; GYCATKGIKCNDIHCCSGLK CDSKRKVCVKG ; _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 31 _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 3327.023 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34212 1 2 . TYR . 34212 1 3 . CYS . 34212 1 4 . ALA . 34212 1 5 . THR . 34212 1 6 . LYS . 34212 1 7 . GLY . 34212 1 8 . ILE . 34212 1 9 . LYS . 34212 1 10 . CYS . 34212 1 11 . ASN . 34212 1 12 . ASP . 34212 1 13 . ILE . 34212 1 14 . HIS . 34212 1 15 . CYS . 34212 1 16 . CYS . 34212 1 17 . SER . 34212 1 18 . GLY . 34212 1 19 . LEU . 34212 1 20 . LYS . 34212 1 21 . CYS . 34212 1 22 . ASP . 34212 1 23 . SER . 34212 1 24 . LYS . 34212 1 25 . ARG . 34212 1 26 . LYS . 34212 1 27 . VAL . 34212 1 28 . CYS . 34212 1 29 . VAL . 34212 1 30 . LYS . 34212 1 31 . GLY . 34212 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 34212 1 . TYR 2 2 34212 1 . CYS 3 3 34212 1 . ALA 4 4 34212 1 . THR 5 5 34212 1 . LYS 6 6 34212 1 . GLY 7 7 34212 1 . ILE 8 8 34212 1 . LYS 9 9 34212 1 . CYS 10 10 34212 1 . ASN 11 11 34212 1 . ASP 12 12 34212 1 . ILE 13 13 34212 1 . HIS 14 14 34212 1 . CYS 15 15 34212 1 . CYS 16 16 34212 1 . SER 17 17 34212 1 . GLY 18 18 34212 1 . LEU 19 19 34212 1 . LYS 20 20 34212 1 . CYS 21 21 34212 1 . ASP 22 22 34212 1 . SER 23 23 34212 1 . LYS 24 24 34212 1 . ARG 25 25 34212 1 . LYS 26 26 34212 1 . VAL 27 27 34212 1 . CYS 28 28 34212 1 . VAL 29 29 34212 1 . LYS 30 30 34212 1 . GLY 31 31 34212 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 34212 _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 . 1872008 organism . 'Thomisus onustus' 'Thomisus onustus' . . Eukaryota Metazoa Thomisus onustus . . . . . . . . . . . . . 34212 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 34212 _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 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . plasmid . . pET-32b(+) . . . 34212 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34212 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM purotoxin-6, 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 purotoxin-6 'natural abundance' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34212 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34212 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM purotoxin-6, 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 purotoxin-6 'natural abundance' 1 $assembly 1 $entity_1 . . 0.6 . . mM . . . . 34212 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 34212 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34212 1 pH 3.0 . pH 34212 1 pressure 1 . atm 34212 1 temperature 303 . K 34212 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 34212 _Sample_condition_list.ID 2 _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 34212 2 pH 3.0 . pD 34212 2 pressure 1 . atm 34212 2 temperature 303 . K 34212 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34212 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34212 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34212 1 'structure calculation' 34212 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34212 _Software.ID 2 _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' . . 34212 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34212 2 processing 34212 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34212 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34212 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34212 3 'peak picking' 34212 3 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 34212 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34212 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 700 . . . 34212 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 34212 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34212 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34212 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34212 1 4 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34212 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 34212 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 34212 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 34212 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 34212 1 2 '2D TOCSY' . . . 34212 1 3 '2D 1H-13C HSQC' . . . 34212 1 4 '2D NOESY' . . . 34212 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 GLY HA2 H 1 3.799 0.000 . . . . . . A 1 GLY HA2 . 34212 1 2 . 1 1 1 1 GLY HA3 H 1 3.799 0.000 . . . . . . A 1 GLY HA3 . 34212 1 3 . 1 1 1 1 GLY CA C 13 40.527 0.000 . . . . . . A 1 GLY CA . 34212 1 4 . 1 1 2 2 TYR H H 1 8.521 0.000 . . . . . . A 2 TYR H . 34212 1 5 . 1 1 2 2 TYR HA H 1 4.644 0.000 . . . . . . A 2 TYR HA . 34212 1 6 . 1 1 2 2 TYR HB2 H 1 3.001 0.000 . . . . . . A 2 TYR HB2 . 34212 1 7 . 1 1 2 2 TYR HB3 H 1 2.932 0.000 . . . . . . A 2 TYR HB3 . 34212 1 8 . 1 1 2 2 TYR HD1 H 1 7.084 0.000 . . . . . . A 2 TYR HD1 . 34212 1 9 . 1 1 2 2 TYR HD2 H 1 7.084 0.000 . . . . . . A 2 TYR HD2 . 34212 1 10 . 1 1 2 2 TYR HE1 H 1 6.786 0.000 . . . . . . A 2 TYR HE1 . 34212 1 11 . 1 1 2 2 TYR HE2 H 1 6.786 0.000 . . . . . . A 2 TYR HE2 . 34212 1 12 . 1 1 2 2 TYR CB C 13 36.470 0.000 . . . . . . A 2 TYR CB . 34212 1 13 . 1 1 3 3 CYS H H 1 7.612 0.000 . . . . . . A 3 CYS H . 34212 1 14 . 1 1 3 3 CYS HA H 1 4.709 0.000 . . . . . . A 3 CYS HA . 34212 1 15 . 1 1 3 3 CYS HB2 H 1 2.808 0.000 . . . . . . A 3 CYS HB2 . 34212 1 16 . 1 1 3 3 CYS HB3 H 1 2.889 0.000 . . . . . . A 3 CYS HB3 . 34212 1 17 . 1 1 3 3 CYS CB C 13 40.945 0.000 . . . . . . A 3 CYS CB . 34212 1 18 . 1 1 4 4 ALA H H 1 8.645 0.000 . . . . . . A 4 ALA H . 34212 1 19 . 1 1 4 4 ALA HA H 1 4.394 0.000 . . . . . . A 4 ALA HA . 34212 1 20 . 1 1 4 4 ALA HB1 H 1 1.217 0.000 . . . . . . A 4 ALA HB1 . 34212 1 21 . 1 1 4 4 ALA HB2 H 1 1.217 0.000 . . . . . . A 4 ALA HB2 . 34212 1 22 . 1 1 4 4 ALA HB3 H 1 1.217 0.000 . . . . . . A 4 ALA HB3 . 34212 1 23 . 1 1 4 4 ALA CA C 13 49.008 0.000 . . . . . . A 4 ALA CA . 34212 1 24 . 1 1 4 4 ALA CB C 13 17.873 0.000 . . . . . . A 4 ALA CB . 34212 1 25 . 1 1 5 5 THR H H 1 6.867 0.000 . . . . . . A 5 THR H . 34212 1 26 . 1 1 5 5 THR HA H 1 4.069 0.000 . . . . . . A 5 THR HA . 34212 1 27 . 1 1 5 5 THR HB H 1 4.511 0.000 . . . . . . A 5 THR HB . 34212 1 28 . 1 1 5 5 THR HG21 H 1 1.224 0.000 . . . . . . A 5 THR HG21 . 34212 1 29 . 1 1 5 5 THR HG22 H 1 1.224 0.000 . . . . . . A 5 THR HG22 . 34212 1 30 . 1 1 5 5 THR HG23 H 1 1.224 0.000 . . . . . . A 5 THR HG23 . 34212 1 31 . 1 1 5 5 THR CA C 13 58.781 0.000 . . . . . . A 5 THR CA . 34212 1 32 . 1 1 5 5 THR CB C 13 66.490 0.000 . . . . . . A 5 THR CB . 34212 1 33 . 1 1 5 5 THR CG2 C 13 19.669 0.000 . . . . . . A 5 THR CG2 . 34212 1 34 . 1 1 6 6 LYS H H 1 8.108 0.000 . . . . . . A 6 LYS H . 34212 1 35 . 1 1 6 6 LYS HA H 1 3.521 0.000 . . . . . . A 6 LYS HA . 34212 1 36 . 1 1 6 6 LYS HB2 H 1 1.728 0.000 . . . . . . A 6 LYS HB2 . 34212 1 37 . 1 1 6 6 LYS HB3 H 1 1.728 0.000 . . . . . . A 6 LYS HB3 . 34212 1 38 . 1 1 6 6 LYS HG2 H 1 1.376 0.000 . . . . . . A 6 LYS HG2 . 34212 1 39 . 1 1 6 6 LYS HG3 H 1 1.376 0.000 . . . . . . A 6 LYS HG3 . 34212 1 40 . 1 1 6 6 LYS HD2 H 1 1.626 0.000 . . . . . . A 6 LYS HD2 . 34212 1 41 . 1 1 6 6 LYS HD3 H 1 1.626 0.000 . . . . . . A 6 LYS HD3 . 34212 1 42 . 1 1 6 6 LYS HE2 H 1 2.966 0.000 . . . . . . A 6 LYS HE2 . 34212 1 43 . 1 1 6 6 LYS HE3 H 1 2.966 0.000 . . . . . . A 6 LYS HE3 . 34212 1 44 . 1 1 6 6 LYS HZ1 H 1 7.574 0.000 . . . . . . A 6 LYS HZ1 . 34212 1 45 . 1 1 6 6 LYS HZ2 H 1 7.574 0.000 . . . . . . A 6 LYS HZ2 . 34212 1 46 . 1 1 6 6 LYS HZ3 H 1 7.574 0.000 . . . . . . A 6 LYS HZ3 . 34212 1 47 . 1 1 6 6 LYS CA C 13 56.471 0.000 . . . . . . A 6 LYS CA . 34212 1 48 . 1 1 6 6 LYS CB C 13 29.566 0.000 . . . . . . A 6 LYS CB . 34212 1 49 . 1 1 6 6 LYS CG C 13 21.922 0.000 . . . . . . A 6 LYS CG . 34212 1 50 . 1 1 7 7 GLY H H 1 9.385 0.000 . . . . . . A 7 GLY H . 34212 1 51 . 1 1 7 7 GLY HA2 H 1 4.237 0.000 . . . . . . A 7 GLY HA2 . 34212 1 52 . 1 1 7 7 GLY HA3 H 1 3.445 0.000 . . . . . . A 7 GLY HA3 . 34212 1 53 . 1 1 7 7 GLY CA C 13 42.564 0.000 . . . . . . A 7 GLY CA . 34212 1 54 . 1 1 8 8 ILE H H 1 7.735 0.000 . . . . . . A 8 ILE H . 34212 1 55 . 1 1 8 8 ILE HA H 1 4.237 0.000 . . . . . . A 8 ILE HA . 34212 1 56 . 1 1 8 8 ILE HB H 1 2.206 0.000 . . . . . . A 8 ILE HB . 34212 1 57 . 1 1 8 8 ILE HG12 H 1 1.274 0.000 . . . . . . A 8 ILE HG12 . 34212 1 58 . 1 1 8 8 ILE HG13 H 1 1.203 0.000 . . . . . . A 8 ILE HG13 . 34212 1 59 . 1 1 8 8 ILE HG21 H 1 1.139 0.000 . . . . . . A 8 ILE HG21 . 34212 1 60 . 1 1 8 8 ILE HG22 H 1 1.139 0.000 . . . . . . A 8 ILE HG22 . 34212 1 61 . 1 1 8 8 ILE HG23 H 1 1.139 0.000 . . . . . . A 8 ILE HG23 . 34212 1 62 . 1 1 8 8 ILE HD11 H 1 0.722 0.000 . . . . . . A 8 ILE HD11 . 34212 1 63 . 1 1 8 8 ILE HD12 H 1 0.722 0.000 . . . . . . A 8 ILE HD12 . 34212 1 64 . 1 1 8 8 ILE HD13 H 1 0.722 0.000 . . . . . . A 8 ILE HD13 . 34212 1 65 . 1 1 8 8 ILE CA C 13 55.315 0.000 . . . . . . A 8 ILE CA . 34212 1 66 . 1 1 8 8 ILE CB C 13 33.045 0.000 . . . . . . A 8 ILE CB . 34212 1 67 . 1 1 8 8 ILE CG1 C 13 25.034 0.000 . . . . . . A 8 ILE CG1 . 34212 1 68 . 1 1 8 8 ILE CG2 C 13 14.488 0.000 . . . . . . A 8 ILE CG2 . 34212 1 69 . 1 1 8 8 ILE CD1 C 13 6.785 0.000 . . . . . . A 8 ILE CD1 . 34212 1 70 . 1 1 9 9 LYS H H 1 7.992 0.000 . . . . . . A 9 LYS H . 34212 1 71 . 1 1 9 9 LYS HA H 1 4.786 0.000 . . . . . . A 9 LYS HA . 34212 1 72 . 1 1 9 9 LYS HB2 H 1 2.033 0.000 . . . . . . A 9 LYS HB2 . 34212 1 73 . 1 1 9 9 LYS HB3 H 1 1.886 0.000 . . . . . . A 9 LYS HB3 . 34212 1 74 . 1 1 9 9 LYS HG2 H 1 1.728 0.000 . . . . . . A 9 LYS HG2 . 34212 1 75 . 1 1 9 9 LYS HG3 H 1 1.573 0.000 . . . . . . A 9 LYS HG3 . 34212 1 76 . 1 1 9 9 LYS HD2 H 1 1.749 0.000 . . . . . . A 9 LYS HD2 . 34212 1 77 . 1 1 9 9 LYS HD3 H 1 1.749 0.000 . . . . . . A 9 LYS HD3 . 34212 1 78 . 1 1 9 9 LYS HE2 H 1 3.022 0.000 . . . . . . A 9 LYS HE2 . 34212 1 79 . 1 1 9 9 LYS HE3 H 1 3.022 0.000 . . . . . . A 9 LYS HE3 . 34212 1 80 . 1 1 9 9 LYS HZ1 H 1 7.473 0.000 . . . . . . A 9 LYS HZ1 . 34212 1 81 . 1 1 9 9 LYS HZ2 H 1 7.473 0.000 . . . . . . A 9 LYS HZ2 . 34212 1 82 . 1 1 9 9 LYS HZ3 H 1 7.473 0.000 . . . . . . A 9 LYS HZ3 . 34212 1 83 . 1 1 9 9 LYS CA C 13 54.920 0.000 . . . . . . A 9 LYS CA . 34212 1 84 . 1 1 9 9 LYS CB C 13 30.310 0.000 . . . . . . A 9 LYS CB . 34212 1 85 . 1 1 9 9 LYS CG C 13 22.259 0.000 . . . . . . A 9 LYS CG . 34212 1 86 . 1 1 9 9 LYS CD C 13 26.467 0.000 . . . . . . A 9 LYS CD . 34212 1 87 . 1 1 9 9 LYS CE C 13 39.241 0.000 . . . . . . A 9 LYS CE . 34212 1 88 . 1 1 10 10 CYS H H 1 8.150 0.000 . . . . . . A 10 CYS H . 34212 1 89 . 1 1 10 10 CYS HA H 1 5.296 0.000 . . . . . . A 10 CYS HA . 34212 1 90 . 1 1 10 10 CYS HB2 H 1 3.714 0.000 . . . . . . A 10 CYS HB2 . 34212 1 91 . 1 1 10 10 CYS HB3 H 1 2.919 0.000 . . . . . . A 10 CYS HB3 . 34212 1 92 . 1 1 10 10 CYS CA C 13 52.016 0.000 . . . . . . A 10 CYS CA . 34212 1 93 . 1 1 10 10 CYS CB C 13 40.806 0.000 . . . . . . A 10 CYS CB . 34212 1 94 . 1 1 11 11 ASN H H 1 8.230 0.000 . . . . . . A 11 ASN H . 34212 1 95 . 1 1 11 11 ASN HA H 1 4.337 0.000 . . . . . . A 11 ASN HA . 34212 1 96 . 1 1 11 11 ASN HB2 H 1 2.679 0.000 . . . . . . A 11 ASN HB2 . 34212 1 97 . 1 1 11 11 ASN HB3 H 1 2.679 0.000 . . . . . . A 11 ASN HB3 . 34212 1 98 . 1 1 11 11 ASN HD21 H 1 7.730 0.000 . . . . . . A 11 ASN HD21 . 34212 1 99 . 1 1 11 11 ASN HD22 H 1 6.919 0.000 . . . . . . A 11 ASN HD22 . 34212 1 100 . 1 1 11 11 ASN CA C 13 53.677 0.000 . . . . . . A 11 ASN CA . 34212 1 101 . 1 1 11 11 ASN CB C 13 35.049 0.000 . . . . . . A 11 ASN CB . 34212 1 102 . 1 1 12 12 ASP H H 1 8.360 0.000 . . . . . . A 12 ASP H . 34212 1 103 . 1 1 12 12 ASP HA H 1 4.801 0.000 . . . . . . A 12 ASP HA . 34212 1 104 . 1 1 12 12 ASP HB2 H 1 2.795 0.000 . . . . . . A 12 ASP HB2 . 34212 1 105 . 1 1 12 12 ASP HB3 H 1 2.769 0.000 . . . . . . A 12 ASP HB3 . 34212 1 106 . 1 1 12 12 ASP CA C 13 50.192 0.000 . . . . . . A 12 ASP CA . 34212 1 107 . 1 1 12 12 ASP CB C 13 36.783 0.000 . . . . . . A 12 ASP CB . 34212 1 108 . 1 1 13 13 ILE H H 1 7.206 0.000 . . . . . . A 13 ILE H . 34212 1 109 . 1 1 13 13 ILE HA H 1 4.267 0.000 . . . . . . A 13 ILE HA . 34212 1 110 . 1 1 13 13 ILE HB H 1 1.740 0.000 . . . . . . A 13 ILE HB . 34212 1 111 . 1 1 13 13 ILE HG12 H 1 1.153 0.000 . . . . . . A 13 ILE HG12 . 34212 1 112 . 1 1 13 13 ILE HG13 H 1 1.431 0.000 . . . . . . A 13 ILE HG13 . 34212 1 113 . 1 1 13 13 ILE HG21 H 1 0.852 0.000 . . . . . . A 13 ILE HG21 . 34212 1 114 . 1 1 13 13 ILE HG22 H 1 0.852 0.000 . . . . . . A 13 ILE HG22 . 34212 1 115 . 1 1 13 13 ILE HG23 H 1 0.852 0.000 . . . . . . A 13 ILE HG23 . 34212 1 116 . 1 1 13 13 ILE HD11 H 1 0.759 0.000 . . . . . . A 13 ILE HD11 . 34212 1 117 . 1 1 13 13 ILE HD12 H 1 0.759 0.000 . . . . . . A 13 ILE HD12 . 34212 1 118 . 1 1 13 13 ILE HD13 H 1 0.759 0.000 . . . . . . A 13 ILE HD13 . 34212 1 119 . 1 1 13 13 ILE CA C 13 56.955 0.000 . . . . . . A 13 ILE CA . 34212 1 120 . 1 1 13 13 ILE CB C 13 37.876 0.000 . . . . . . A 13 ILE CB . 34212 1 121 . 1 1 13 13 ILE CG1 C 13 24.596 0.000 . . . . . . A 13 ILE CG1 . 34212 1 122 . 1 1 13 13 ILE CG2 C 13 14.728 0.000 . . . . . . A 13 ILE CG2 . 34212 1 123 . 1 1 13 13 ILE CD1 C 13 10.903 0.000 . . . . . . A 13 ILE CD1 . 34212 1 124 . 1 1 14 14 HIS H H 1 8.148 0.000 . . . . . . A 14 HIS H . 34212 1 125 . 1 1 14 14 HIS HA H 1 4.716 0.000 . . . . . . A 14 HIS HA . 34212 1 126 . 1 1 14 14 HIS HB2 H 1 3.217 0.000 . . . . . . A 14 HIS HB2 . 34212 1 127 . 1 1 14 14 HIS HB3 H 1 3.217 0.000 . . . . . . A 14 HIS HB3 . 34212 1 128 . 1 1 14 14 HIS HD2 H 1 7.325 0.000 . . . . . . A 14 HIS HD2 . 34212 1 129 . 1 1 14 14 HIS HE1 H 1 8.588 0.000 . . . . . . A 14 HIS HE1 . 34212 1 130 . 1 1 14 14 HIS CA C 13 55.549 0.000 . . . . . . A 14 HIS CA . 34212 1 131 . 1 1 14 14 HIS CB C 13 26.446 0.000 . . . . . . A 14 HIS CB . 34212 1 132 . 1 1 15 15 CYS H H 1 9.132 0.000 . . . . . . A 15 CYS H . 34212 1 133 . 1 1 15 15 CYS HA H 1 5.073 0.000 . . . . . . A 15 CYS HA . 34212 1 134 . 1 1 15 15 CYS HB2 H 1 3.084 0.000 . . . . . . A 15 CYS HB2 . 34212 1 135 . 1 1 15 15 CYS HB3 H 1 2.454 0.000 . . . . . . A 15 CYS HB3 . 34212 1 136 . 1 1 15 15 CYS CA C 13 53.043 0.000 . . . . . . A 15 CYS CA . 34212 1 137 . 1 1 15 15 CYS CB C 13 37.855 0.000 . . . . . . A 15 CYS CB . 34212 1 138 . 1 1 16 16 CYS H H 1 9.234 0.000 . . . . . . A 16 CYS H . 34212 1 139 . 1 1 16 16 CYS HA H 1 4.507 0.000 . . . . . . A 16 CYS HA . 34212 1 140 . 1 1 16 16 CYS HB2 H 1 3.389 0.000 . . . . . . A 16 CYS HB2 . 34212 1 141 . 1 1 16 16 CYS HB3 H 1 2.437 0.000 . . . . . . A 16 CYS HB3 . 34212 1 142 . 1 1 16 16 CYS CA C 13 51.284 0.000 . . . . . . A 16 CYS CA . 34212 1 143 . 1 1 16 16 CYS CB C 13 37.411 0.000 . . . . . . A 16 CYS CB . 34212 1 144 . 1 1 17 17 SER H H 1 8.238 0.000 . . . . . . A 17 SER H . 34212 1 145 . 1 1 17 17 SER HA H 1 4.188 0.000 . . . . . . A 17 SER HA . 34212 1 146 . 1 1 17 17 SER HB2 H 1 3.825 0.000 . . . . . . A 17 SER HB2 . 34212 1 147 . 1 1 17 17 SER HB3 H 1 3.825 0.000 . . . . . . A 17 SER HB3 . 34212 1 148 . 1 1 17 17 SER CA C 13 57.556 0.000 . . . . . . A 17 SER CA . 34212 1 149 . 1 1 17 17 SER CB C 13 60.426 0.000 . . . . . . A 17 SER CB . 34212 1 150 . 1 1 18 18 GLY H H 1 8.829 0.000 . . . . . . A 18 GLY H . 34212 1 151 . 1 1 18 18 GLY HA2 H 1 4.257 0.000 . . . . . . A 18 GLY HA2 . 34212 1 152 . 1 1 18 18 GLY HA3 H 1 3.657 0.000 . . . . . . A 18 GLY HA3 . 34212 1 153 . 1 1 18 18 GLY CA C 13 42.261 0.000 . . . . . . A 18 GLY CA . 34212 1 154 . 1 1 19 19 LEU H H 1 7.776 0.000 . . . . . . A 19 LEU H . 34212 1 155 . 1 1 19 19 LEU HA H 1 5.084 0.000 . . . . . . A 19 LEU HA . 34212 1 156 . 1 1 19 19 LEU HB2 H 1 2.102 0.000 . . . . . . A 19 LEU HB2 . 34212 1 157 . 1 1 19 19 LEU HB3 H 1 1.223 0.000 . . . . . . A 19 LEU HB3 . 34212 1 158 . 1 1 19 19 LEU HG H 1 1.375 0.000 . . . . . . A 19 LEU HG . 34212 1 159 . 1 1 19 19 LEU HD11 H 1 0.767 0.000 . . . . . . A 19 LEU HD11 . 34212 1 160 . 1 1 19 19 LEU HD12 H 1 0.767 0.000 . . . . . . A 19 LEU HD12 . 34212 1 161 . 1 1 19 19 LEU HD13 H 1 0.767 0.000 . . . . . . A 19 LEU HD13 . 34212 1 162 . 1 1 19 19 LEU HD21 H 1 0.643 0.000 . . . . . . A 19 LEU HD21 . 34212 1 163 . 1 1 19 19 LEU HD22 H 1 0.643 0.000 . . . . . . A 19 LEU HD22 . 34212 1 164 . 1 1 19 19 LEU HD23 H 1 0.643 0.000 . . . . . . A 19 LEU HD23 . 34212 1 165 . 1 1 19 19 LEU CA C 13 50.238 0.000 . . . . . . A 19 LEU CA . 34212 1 166 . 1 1 19 19 LEU CB C 13 42.260 0.000 . . . . . . A 19 LEU CB . 34212 1 167 . 1 1 19 19 LEU CG C 13 24.031 0.000 . . . . . . A 19 LEU CG . 34212 1 168 . 1 1 19 19 LEU CD1 C 13 24.182 0.000 . . . . . . A 19 LEU CD1 . 34212 1 169 . 1 1 19 19 LEU CD2 C 13 20.210 0.000 . . . . . . A 19 LEU CD2 . 34212 1 170 . 1 1 20 20 LYS H H 1 9.351 0.000 . . . . . . A 20 LYS H . 34212 1 171 . 1 1 20 20 LYS HA H 1 4.588 0.000 . . . . . . A 20 LYS HA . 34212 1 172 . 1 1 20 20 LYS HB2 H 1 1.630 0.000 . . . . . . A 20 LYS HB2 . 34212 1 173 . 1 1 20 20 LYS HB3 H 1 1.630 0.000 . . . . . . A 20 LYS HB3 . 34212 1 174 . 1 1 20 20 LYS HG2 H 1 1.180 0.000 . . . . . . A 20 LYS HG2 . 34212 1 175 . 1 1 20 20 LYS HG3 H 1 1.180 0.000 . . . . . . A 20 LYS HG3 . 34212 1 176 . 1 1 20 20 LYS HE2 H 1 2.931 0.000 . . . . . . A 20 LYS HE2 . 34212 1 177 . 1 1 20 20 LYS HE3 H 1 2.931 0.000 . . . . . . A 20 LYS HE3 . 34212 1 178 . 1 1 20 20 LYS HZ1 H 1 7.521 0.000 . . . . . . A 20 LYS HZ1 . 34212 1 179 . 1 1 20 20 LYS HZ2 H 1 7.521 0.000 . . . . . . A 20 LYS HZ2 . 34212 1 180 . 1 1 20 20 LYS HZ3 H 1 7.521 0.000 . . . . . . A 20 LYS HZ3 . 34212 1 181 . 1 1 20 20 LYS CG C 13 21.632 0.000 . . . . . . A 20 LYS CG . 34212 1 182 . 1 1 20 20 LYS CE C 13 39.447 0.000 . . . . . . A 20 LYS CE . 34212 1 183 . 1 1 21 21 CYS H H 1 8.984 0.000 . . . . . . A 21 CYS H . 34212 1 184 . 1 1 21 21 CYS HA H 1 4.694 0.000 . . . . . . A 21 CYS HA . 34212 1 185 . 1 1 21 21 CYS HB2 H 1 3.200 0.000 . . . . . . A 21 CYS HB2 . 34212 1 186 . 1 1 21 21 CYS HB3 H 1 2.879 0.000 . . . . . . A 21 CYS HB3 . 34212 1 187 . 1 1 21 21 CYS CB C 13 35.683 0.000 . . . . . . A 21 CYS CB . 34212 1 188 . 1 1 22 22 ASP H H 1 8.468 0.000 . . . . . . A 22 ASP H . 34212 1 189 . 1 1 22 22 ASP HA H 1 4.389 0.000 . . . . . . A 22 ASP HA . 34212 1 190 . 1 1 22 22 ASP HB2 H 1 2.891 0.000 . . . . . . A 22 ASP HB2 . 34212 1 191 . 1 1 22 22 ASP HB3 H 1 2.623 0.000 . . . . . . A 22 ASP HB3 . 34212 1 192 . 1 1 22 22 ASP CA C 13 53.279 0.000 . . . . . . A 22 ASP CA . 34212 1 193 . 1 1 22 22 ASP CB C 13 41.624 0.000 . . . . . . A 22 ASP CB . 34212 1 194 . 1 1 23 23 SER H H 1 8.819 0.000 . . . . . . A 23 SER H . 34212 1 195 . 1 1 23 23 SER HA H 1 4.057 0.000 . . . . . . A 23 SER HA . 34212 1 196 . 1 1 23 23 SER HB2 H 1 3.923 0.000 . . . . . . A 23 SER HB2 . 34212 1 197 . 1 1 23 23 SER HB3 H 1 3.923 0.000 . . . . . . A 23 SER HB3 . 34212 1 198 . 1 1 23 23 SER CA C 13 57.462 0.000 . . . . . . A 23 SER CA . 34212 1 199 . 1 1 23 23 SER CB C 13 60.519 0.000 . . . . . . A 23 SER CB . 34212 1 200 . 1 1 24 24 LYS H H 1 7.910 0.000 . . . . . . A 24 LYS H . 34212 1 201 . 1 1 24 24 LYS HA H 1 4.361 0.000 . . . . . . A 24 LYS HA . 34212 1 202 . 1 1 24 24 LYS HB2 H 1 1.875 0.000 . . . . . . A 24 LYS HB2 . 34212 1 203 . 1 1 24 24 LYS HB3 H 1 1.875 0.000 . . . . . . A 24 LYS HB3 . 34212 1 204 . 1 1 24 24 LYS HG2 H 1 1.461 0.000 . . . . . . A 24 LYS HG2 . 34212 1 205 . 1 1 24 24 LYS HG3 H 1 1.345 0.000 . . . . . . A 24 LYS HG3 . 34212 1 206 . 1 1 24 24 LYS HD2 H 1 1.666 0.000 . . . . . . A 24 LYS HD2 . 34212 1 207 . 1 1 24 24 LYS HD3 H 1 1.666 0.000 . . . . . . A 24 LYS HD3 . 34212 1 208 . 1 1 24 24 LYS HE2 H 1 2.963 0.000 . . . . . . A 24 LYS HE2 . 34212 1 209 . 1 1 24 24 LYS HE3 H 1 2.963 0.000 . . . . . . A 24 LYS HE3 . 34212 1 210 . 1 1 24 24 LYS HZ1 H 1 7.488 0.000 . . . . . . A 24 LYS HZ1 . 34212 1 211 . 1 1 24 24 LYS HZ2 H 1 7.488 0.000 . . . . . . A 24 LYS HZ2 . 34212 1 212 . 1 1 24 24 LYS HZ3 H 1 7.488 0.000 . . . . . . A 24 LYS HZ3 . 34212 1 213 . 1 1 24 24 LYS CA C 13 55.216 0.000 . . . . . . A 24 LYS CA . 34212 1 214 . 1 1 24 24 LYS CB C 13 30.592 0.000 . . . . . . A 24 LYS CB . 34212 1 215 . 1 1 24 24 LYS CG C 13 22.394 0.000 . . . . . . A 24 LYS CG . 34212 1 216 . 1 1 24 24 LYS CD C 13 26.137 0.000 . . . . . . A 24 LYS CD . 34212 1 217 . 1 1 25 25 ARG H H 1 9.059 0.000 . . . . . . A 25 ARG H . 34212 1 218 . 1 1 25 25 ARG HA H 1 4.183 0.000 . . . . . . A 25 ARG HA . 34212 1 219 . 1 1 25 25 ARG HB2 H 1 1.495 0.000 . . . . . . A 25 ARG HB2 . 34212 1 220 . 1 1 25 25 ARG HB3 H 1 1.961 0.000 . . . . . . A 25 ARG HB3 . 34212 1 221 . 1 1 25 25 ARG HG2 H 1 1.644 0.000 . . . . . . A 25 ARG HG2 . 34212 1 222 . 1 1 25 25 ARG HG3 H 1 1.644 0.000 . . . . . . A 25 ARG HG3 . 34212 1 223 . 1 1 25 25 ARG HD2 H 1 3.152 0.000 . . . . . . A 25 ARG HD2 . 34212 1 224 . 1 1 25 25 ARG HD3 H 1 3.087 0.000 . . . . . . A 25 ARG HD3 . 34212 1 225 . 1 1 25 25 ARG HE H 1 7.068 0.000 . . . . . . A 25 ARG HE . 34212 1 226 . 1 1 25 25 ARG CA C 13 54.089 0.000 . . . . . . A 25 ARG CA . 34212 1 227 . 1 1 25 25 ARG CB C 13 29.592 0.000 . . . . . . A 25 ARG CB . 34212 1 228 . 1 1 25 25 ARG CD C 13 40.916 0.000 . . . . . . A 25 ARG CD . 34212 1 229 . 1 1 26 26 LYS H H 1 8.302 0.000 . . . . . . A 26 LYS H . 34212 1 230 . 1 1 26 26 LYS HA H 1 4.006 0.000 . . . . . . A 26 LYS HA . 34212 1 231 . 1 1 26 26 LYS HB2 H 1 1.994 0.000 . . . . . . A 26 LYS HB2 . 34212 1 232 . 1 1 26 26 LYS HB3 H 1 1.650 0.000 . . . . . . A 26 LYS HB3 . 34212 1 233 . 1 1 26 26 LYS HG2 H 1 1.302 0.000 . . . . . . A 26 LYS HG2 . 34212 1 234 . 1 1 26 26 LYS HG3 H 1 1.205 0.000 . . . . . . A 26 LYS HG3 . 34212 1 235 . 1 1 26 26 LYS HD2 H 1 1.442 0.000 . . . . . . A 26 LYS HD2 . 34212 1 236 . 1 1 26 26 LYS HD3 H 1 1.442 0.000 . . . . . . A 26 LYS HD3 . 34212 1 237 . 1 1 26 26 LYS HE2 H 1 2.972 0.000 . . . . . . A 26 LYS HE2 . 34212 1 238 . 1 1 26 26 LYS HE3 H 1 2.972 0.000 . . . . . . A 26 LYS HE3 . 34212 1 239 . 1 1 26 26 LYS HZ1 H 1 7.481 0.000 . . . . . . A 26 LYS HZ1 . 34212 1 240 . 1 1 26 26 LYS HZ2 H 1 7.481 0.000 . . . . . . A 26 LYS HZ2 . 34212 1 241 . 1 1 26 26 LYS HZ3 H 1 7.481 0.000 . . . . . . A 26 LYS HZ3 . 34212 1 242 . 1 1 26 26 LYS CA C 13 53.659 0.000 . . . . . . A 26 LYS CA . 34212 1 243 . 1 1 26 26 LYS CB C 13 26.465 0.000 . . . . . . A 26 LYS CB . 34212 1 244 . 1 1 26 26 LYS CG C 13 21.930 0.000 . . . . . . A 26 LYS CG . 34212 1 245 . 1 1 26 26 LYS CD C 13 26.296 0.000 . . . . . . A 26 LYS CD . 34212 1 246 . 1 1 27 27 VAL H H 1 6.544 0.000 . . . . . . A 27 VAL H . 34212 1 247 . 1 1 27 27 VAL HA H 1 4.880 0.000 . . . . . . A 27 VAL HA . 34212 1 248 . 1 1 27 27 VAL HB H 1 1.514 0.000 . . . . . . A 27 VAL HB . 34212 1 249 . 1 1 27 27 VAL HG11 H 1 0.736 0.000 . . . . . . A 27 VAL HG11 . 34212 1 250 . 1 1 27 27 VAL HG12 H 1 0.736 0.000 . . . . . . A 27 VAL HG12 . 34212 1 251 . 1 1 27 27 VAL HG13 H 1 0.736 0.000 . . . . . . A 27 VAL HG13 . 34212 1 252 . 1 1 27 27 VAL HG21 H 1 0.593 0.000 . . . . . . A 27 VAL HG21 . 34212 1 253 . 1 1 27 27 VAL HG22 H 1 0.593 0.000 . . . . . . A 27 VAL HG22 . 34212 1 254 . 1 1 27 27 VAL HG23 H 1 0.593 0.000 . . . . . . A 27 VAL HG23 . 34212 1 255 . 1 1 27 27 VAL CA C 13 56.164 0.000 . . . . . . A 27 VAL CA . 34212 1 256 . 1 1 27 27 VAL CB C 13 33.685 0.000 . . . . . . A 27 VAL CB . 34212 1 257 . 1 1 27 27 VAL CG1 C 13 18.627 0.000 . . . . . . A 27 VAL CG1 . 34212 1 258 . 1 1 27 27 VAL CG2 C 13 15.629 0.000 . . . . . . A 27 VAL CG2 . 34212 1 259 . 1 1 28 28 CYS H H 1 8.037 0.000 . . . . . . A 28 CYS H . 34212 1 260 . 1 1 28 28 CYS HA H 1 5.156 0.000 . . . . . . A 28 CYS HA . 34212 1 261 . 1 1 28 28 CYS HB2 H 1 3.154 0.000 . . . . . . A 28 CYS HB2 . 34212 1 262 . 1 1 28 28 CYS HB3 H 1 2.644 0.000 . . . . . . A 28 CYS HB3 . 34212 1 263 . 1 1 28 28 CYS CA C 13 53.337 0.000 . . . . . . A 28 CYS CA . 34212 1 264 . 1 1 28 28 CYS CB C 13 37.939 0.000 . . . . . . A 28 CYS CB . 34212 1 265 . 1 1 29 29 VAL H H 1 9.719 0.000 . . . . . . A 29 VAL H . 34212 1 266 . 1 1 29 29 VAL HA H 1 4.663 0.000 . . . . . . A 29 VAL HA . 34212 1 267 . 1 1 29 29 VAL HB H 1 2.340 0.000 . . . . . . A 29 VAL HB . 34212 1 268 . 1 1 29 29 VAL HG11 H 1 0.958 0.000 . . . . . . A 29 VAL HG11 . 34212 1 269 . 1 1 29 29 VAL HG12 H 1 0.958 0.000 . . . . . . A 29 VAL HG12 . 34212 1 270 . 1 1 29 29 VAL HG13 H 1 0.958 0.000 . . . . . . A 29 VAL HG13 . 34212 1 271 . 1 1 29 29 VAL HG21 H 1 0.897 0.000 . . . . . . A 29 VAL HG21 . 34212 1 272 . 1 1 29 29 VAL HG22 H 1 0.897 0.000 . . . . . . A 29 VAL HG22 . 34212 1 273 . 1 1 29 29 VAL HG23 H 1 0.897 0.000 . . . . . . A 29 VAL HG23 . 34212 1 274 . 1 1 29 29 VAL CB C 13 33.181 0.000 . . . . . . A 29 VAL CB . 34212 1 275 . 1 1 29 29 VAL CG1 C 13 18.665 0.000 . . . . . . A 29 VAL CG1 . 34212 1 276 . 1 1 29 29 VAL CG2 C 13 15.829 0.000 . . . . . . A 29 VAL CG2 . 34212 1 277 . 1 1 30 30 LYS H H 1 8.615 0.000 . . . . . . A 30 LYS H . 34212 1 278 . 1 1 30 30 LYS HA H 1 4.227 0.000 . . . . . . A 30 LYS HA . 34212 1 279 . 1 1 30 30 LYS HB2 H 1 1.825 0.000 . . . . . . A 30 LYS HB2 . 34212 1 280 . 1 1 30 30 LYS HB3 H 1 1.698 0.000 . . . . . . A 30 LYS HB3 . 34212 1 281 . 1 1 30 30 LYS HG2 H 1 1.495 0.000 . . . . . . A 30 LYS HG2 . 34212 1 282 . 1 1 30 30 LYS HG3 H 1 1.495 0.000 . . . . . . A 30 LYS HG3 . 34212 1 283 . 1 1 30 30 LYS HE2 H 1 2.988 0.000 . . . . . . A 30 LYS HE2 . 34212 1 284 . 1 1 30 30 LYS HE3 H 1 2.988 0.000 . . . . . . A 30 LYS HE3 . 34212 1 285 . 1 1 30 30 LYS CA C 13 55.314 0.000 . . . . . . A 30 LYS CA . 34212 1 286 . 1 1 30 30 LYS CB C 13 30.103 0.000 . . . . . . A 30 LYS CB . 34212 1 287 . 1 1 30 30 LYS CG C 13 22.089 0.000 . . . . . . A 30 LYS CG . 34212 1 288 . 1 1 31 31 GLY H H 1 8.172 0.000 . . . . . . A 31 GLY H . 34212 1 289 . 1 1 31 31 GLY HA2 H 1 3.864 0.000 . . . . . . A 31 GLY HA2 . 34212 1 290 . 1 1 31 31 GLY HA3 H 1 3.718 0.000 . . . . . . A 31 GLY HA3 . 34212 1 291 . 1 1 31 31 GLY CA C 13 42.243 0.000 . . . . . . A 31 GLY CA . 34212 1 stop_ save_