data_18019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18019 _Entry.Title ; High-resolution solution structure of the orally active insecticidal spider venom peptide U1-TRTX-Sp1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-24 _Entry.Accession_date 2011-10-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Margaret Hardy . C. . 18019 2 Norelle Daly . L. . 18019 3 Mehdi Mobli . . . 18019 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18019 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Araneae . 18019 nmr . 18019 'spider venom' . 18019 Theraphosidae . 18019 toxin . 18019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 18019 '15N chemical shifts' 26 18019 '1H chemical shifts' 208 18019 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 2 . . 2013-06-24 2011-10-24 update author 'update entry authors' 18019 1 . . 2012-10-22 2011-10-24 original author 'original release' 18019 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LL1 'BMRB Entry Tracking System' 18019 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18019 _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 'High-resolution solution structure of the orally active insecticidal spider venom peptide U1-TRTX-Sp1a' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Margaret Hardy . C. . 18019 1 2 Norelle Daly . L. . 18019 1 3 Mehdi Mobli . . . 18019 1 4 Glenn King . F. . 18019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18019 _Assembly.ID 1 _Assembly.Name U1-TRTX-Sp1a _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 U1-TRTX-Sp1a 1 $U1-TRTX-Sp1a A . yes native no no . . . 18019 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 U1-TRTX-Sp1a 1 CYS 2 2 SG . 1 U1-TRTX-Sp1a 1 CYS 20 20 SG . U1-TRTX-Sp1a 2 CYS SG . U1-TRTX-Sp1a 20 CYS SG 18019 1 2 disulfide single . 1 U1-TRTX-Sp1a 1 CYS 9 9 SG . 1 U1-TRTX-Sp1a 1 CYS 25 25 SG . U1-TRTX-Sp1a 9 CYS SG . U1-TRTX-Sp1a 25 CYS SG 18019 1 3 disulfide single . 1 U1-TRTX-Sp1a 1 CYS 19 19 SG . 1 U1-TRTX-Sp1a 1 CYS 30 30 SG . U1-TRTX-Sp1a 19 CYS SG . U1-TRTX-Sp1a 30 CYS SG 18019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_U1-TRTX-Sp1a _Entity.Sf_category entity _Entity.Sf_framecode U1-TRTX-Sp1a _Entity.Entry_ID 18019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name U1-TRTX-Sp1a _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 ; DCGHLHDPCPNDRPGHRTCC IGLQCRYGKCLVR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3732.358 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LL1 . "High-Resolution Solution Structure Of The Orally Active Insecticidal Spider Venom Peptide U1-Trtx-Sp1a" . . . . . 100.00 33 100.00 100.00 4.53e-14 . . . . 18019 1 2 no SP K7N5K9 . "RecName: Full=U1-TRTX-Sp1a; AltName: Full=Orally active insecticidal peptide 1; Short=OAIP-1; Flags: Precursor [Selenotypus plu" . . . . . 100.00 94 100.00 100.00 1.80e-15 . . . . 18019 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 18019 1 2 . CYS . 18019 1 3 . GLY . 18019 1 4 . HIS . 18019 1 5 . LEU . 18019 1 6 . HIS . 18019 1 7 . ASP . 18019 1 8 . PRO . 18019 1 9 . CYS . 18019 1 10 . PRO . 18019 1 11 . ASN . 18019 1 12 . ASP . 18019 1 13 . ARG . 18019 1 14 . PRO . 18019 1 15 . GLY . 18019 1 16 . HIS . 18019 1 17 . ARG . 18019 1 18 . THR . 18019 1 19 . CYS . 18019 1 20 . CYS . 18019 1 21 . ILE . 18019 1 22 . GLY . 18019 1 23 . LEU . 18019 1 24 . GLN . 18019 1 25 . CYS . 18019 1 26 . ARG . 18019 1 27 . TYR . 18019 1 28 . GLY . 18019 1 29 . LYS . 18019 1 30 . CYS . 18019 1 31 . LEU . 18019 1 32 . VAL . 18019 1 33 . ARG . 18019 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 . ASP 1 1 18019 1 . CYS 2 2 18019 1 . GLY 3 3 18019 1 . HIS 4 4 18019 1 . LEU 5 5 18019 1 . HIS 6 6 18019 1 . ASP 7 7 18019 1 . PRO 8 8 18019 1 . CYS 9 9 18019 1 . PRO 10 10 18019 1 . ASN 11 11 18019 1 . ASP 12 12 18019 1 . ARG 13 13 18019 1 . PRO 14 14 18019 1 . GLY 15 15 18019 1 . HIS 16 16 18019 1 . ARG 17 17 18019 1 . THR 18 18 18019 1 . CYS 19 19 18019 1 . CYS 20 20 18019 1 . ILE 21 21 18019 1 . GLY 22 22 18019 1 . LEU 23 23 18019 1 . GLN 24 24 18019 1 . CYS 25 25 18019 1 . ARG 26 26 18019 1 . TYR 27 27 18019 1 . GLY 28 28 18019 1 . LYS 29 29 18019 1 . CYS 30 30 18019 1 . LEU 31 31 18019 1 . VAL 32 32 18019 1 . ARG 33 33 18019 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 18019 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $U1-TRTX-Sp1a . . organism . 'Selenotypus plumipes' 'Australian Featherleg' . . Eukaryota Metazoa Selenotypus plumipes . . . . . . . . . . . . . . . . . . . . . 18019 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 18019 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $U1-TRTX-Sp1a . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18019 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18019 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 U1-TRTX-Sp1a 'natural abundance' . . 1 $U1-TRTX-Sp1a . . 700 . . uM . . . . 18019 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18019 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18019 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18019 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18019 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.85 . pH 18019 1 pressure 1 . atm 18019 1 temperature 298 . K 18019 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18019 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18019 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18019 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 18019 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18019 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18019 2 'data analysis' 18019 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18019 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18019 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18019 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18019 _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 spectrometer_1 Bruker Avance . 900 . . . 18019 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 18019 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18019 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18019 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18019 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18019 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18019 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18019 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251 . . . . . . . . . 18019 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 18019 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18019 _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 $chemical_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' . . . 18019 1 2 '2D 1H-13C HSQC' . . . 18019 1 3 '2D 1H-1H TOCSY' . . . 18019 1 4 '2D DQF-COSY' . . . 18019 1 5 '2D 1H-1H NOESY' . . . 18019 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.418 0.02 . 1 . . . A 1 ASP HA . 18019 1 2 . 1 1 1 1 ASP HB2 H 1 2.840 0.02 . 2 . . . A 1 ASP HB2 . 18019 1 3 . 1 1 1 1 ASP HB3 H 1 2.935 0.02 . 2 . . . A 1 ASP HB3 . 18019 1 4 . 1 1 1 1 ASP CA C 13 52.647 0.2 . 1 . . . A 1 ASP CA . 18019 1 5 . 1 1 1 1 ASP CB C 13 40.206 0.2 . 1 . . . A 1 ASP CB . 18019 1 6 . 1 1 2 2 CYS H H 1 8.734 0.02 . 1 . . . A 2 CYS H . 18019 1 7 . 1 1 2 2 CYS HA H 1 4.868 0.02 . 1 . . . A 2 CYS HA . 18019 1 8 . 1 1 2 2 CYS HB2 H 1 3.017 0.02 . 2 . . . A 2 CYS HB2 . 18019 1 9 . 1 1 2 2 CYS HB3 H 1 2.959 0.02 . 2 . . . A 2 CYS HB3 . 18019 1 10 . 1 1 2 2 CYS CA C 13 53.969 0.2 . 1 . . . A 2 CYS CA . 18019 1 11 . 1 1 2 2 CYS N N 15 117.089 0.2 . 1 . . . A 2 CYS N . 18019 1 12 . 1 1 3 3 GLY H H 1 9.036 0.02 . 1 . . . A 3 GLY H . 18019 1 13 . 1 1 3 3 GLY HA2 H 1 4.158 0.02 . 2 . . . A 3 GLY HA2 . 18019 1 14 . 1 1 3 3 GLY HA3 H 1 4.042 0.02 . 2 . . . A 3 GLY HA3 . 18019 1 15 . 1 1 3 3 GLY CA C 13 46.423 0.2 . 1 . . . A 3 GLY CA . 18019 1 16 . 1 1 3 3 GLY N N 15 106.623 0.2 . 1 . . . A 3 GLY N . 18019 1 17 . 1 1 4 4 HIS H H 1 9.430 0.02 . 1 . . . A 4 HIS H . 18019 1 18 . 1 1 4 4 HIS HA H 1 4.329 0.02 . 1 . . . A 4 HIS HA . 18019 1 19 . 1 1 4 4 HIS HD2 H 1 7.445 0.02 . 1 . . . A 4 HIS HD2 . 18019 1 20 . 1 1 4 4 HIS HE1 H 1 8.678 0.02 . 1 . . . A 4 HIS HE1 . 18019 1 21 . 1 1 4 4 HIS CA C 13 54.417 0.2 . 1 . . . A 4 HIS CA . 18019 1 22 . 1 1 4 4 HIS CB C 13 28.913 0.2 . 1 . . . A 4 HIS CB . 18019 1 23 . 1 1 4 4 HIS N N 15 126.621 0.2 . 1 . . . A 4 HIS N . 18019 1 24 . 1 1 5 5 LEU H H 1 8.382 0.02 . 1 . . . A 5 LEU H . 18019 1 25 . 1 1 5 5 LEU HA H 1 3.750 0.02 . 1 . . . A 5 LEU HA . 18019 1 26 . 1 1 5 5 LEU HB2 H 1 1.320 0.02 . 2 . . . A 5 LEU HB2 . 18019 1 27 . 1 1 5 5 LEU HB3 H 1 1.546 0.02 . 2 . . . A 5 LEU HB3 . 18019 1 28 . 1 1 5 5 LEU HG H 1 0.433 0.02 . 1 . . . A 5 LEU HG . 18019 1 29 . 1 1 5 5 LEU HD11 H 1 0.778 0.02 . 2 . . . A 5 LEU HD11 . 18019 1 30 . 1 1 5 5 LEU HD12 H 1 0.778 0.02 . 2 . . . A 5 LEU HD12 . 18019 1 31 . 1 1 5 5 LEU HD13 H 1 0.778 0.02 . 2 . . . A 5 LEU HD13 . 18019 1 32 . 1 1 5 5 LEU HD21 H 1 0.921 0.02 . 2 . . . A 5 LEU HD21 . 18019 1 33 . 1 1 5 5 LEU HD22 H 1 0.921 0.02 . 2 . . . A 5 LEU HD22 . 18019 1 34 . 1 1 5 5 LEU HD23 H 1 0.921 0.02 . 2 . . . A 5 LEU HD23 . 18019 1 35 . 1 1 5 5 LEU CA C 13 57.547 0.2 . 1 . . . A 5 LEU CA . 18019 1 36 . 1 1 5 5 LEU CB C 13 41.455 0.2 . 1 . . . A 5 LEU CB . 18019 1 37 . 1 1 5 5 LEU N N 15 121.401 0.2 . 1 . . . A 5 LEU N . 18019 1 38 . 1 1 6 6 HIS H H 1 9.611 0.02 . 1 . . . A 6 HIS H . 18019 1 39 . 1 1 6 6 HIS HA H 1 3.952 0.02 . 1 . . . A 6 HIS HA . 18019 1 40 . 1 1 6 6 HIS HB2 H 1 3.955 0.02 . 2 . . . A 6 HIS HB2 . 18019 1 41 . 1 1 6 6 HIS HB3 H 1 3.518 0.02 . 2 . . . A 6 HIS HB3 . 18019 1 42 . 1 1 6 6 HIS HD2 H 1 7.174 0.02 . 1 . . . A 6 HIS HD2 . 18019 1 43 . 1 1 6 6 HIS HE1 H 1 8.702 0.02 . 1 . . . A 6 HIS HE1 . 18019 1 44 . 1 1 6 6 HIS CA C 13 58.529 0.2 . 1 . . . A 6 HIS CA . 18019 1 45 . 1 1 6 6 HIS CB C 13 26.798 0.2 . 1 . . . A 6 HIS CB . 18019 1 46 . 1 1 6 6 HIS N N 15 116.370 0.2 . 1 . . . A 6 HIS N . 18019 1 47 . 1 1 7 7 ASP H H 1 8.793 0.02 . 1 . . . A 7 ASP H . 18019 1 48 . 1 1 7 7 ASP HA H 1 4.954 0.02 . 1 . . . A 7 ASP HA . 18019 1 49 . 1 1 7 7 ASP HB2 H 1 2.922 0.02 . 2 . . . A 7 ASP HB2 . 18019 1 50 . 1 1 7 7 ASP HB3 H 1 2.672 0.02 . 2 . . . A 7 ASP HB3 . 18019 1 51 . 1 1 7 7 ASP CA C 13 53.346 0.2 . 1 . . . A 7 ASP CA . 18019 1 52 . 1 1 8 8 PRO HA H 1 4.930 0.02 . 1 . . . A 8 PRO HA . 18019 1 53 . 1 1 8 8 PRO HB2 H 1 1.917 0.02 . 2 . . . A 8 PRO HB2 . 18019 1 54 . 1 1 8 8 PRO HB3 H 1 2.449 0.02 . 2 . . . A 8 PRO HB3 . 18019 1 55 . 1 1 8 8 PRO HG2 H 1 2.068 0.02 . 2 . . . A 8 PRO HG2 . 18019 1 56 . 1 1 8 8 PRO HG3 H 1 2.164 0.02 . 2 . . . A 8 PRO HG3 . 18019 1 57 . 1 1 8 8 PRO HD2 H 1 4.033 0.02 . 2 . . . A 8 PRO HD2 . 18019 1 58 . 1 1 8 8 PRO HD3 H 1 3.647 0.02 . 2 . . . A 8 PRO HD3 . 18019 1 59 . 1 1 8 8 PRO CA C 13 62.382 0.2 . 1 . . . A 8 PRO CA . 18019 1 60 . 1 1 8 8 PRO CB C 13 33.046 0.2 . 1 . . . A 8 PRO CB . 18019 1 61 . 1 1 8 8 PRO CD C 13 50.455 0.2 . 1 . . . A 8 PRO CD . 18019 1 62 . 1 1 9 9 CYS H H 1 8.235 0.02 . 1 . . . A 9 CYS H . 18019 1 63 . 1 1 9 9 CYS HA H 1 5.206 0.02 . 1 . . . A 9 CYS HA . 18019 1 64 . 1 1 9 9 CYS HB2 H 1 2.995 0.02 . 2 . . . A 9 CYS HB2 . 18019 1 65 . 1 1 9 9 CYS HB3 H 1 3.154 0.02 . 2 . . . A 9 CYS HB3 . 18019 1 66 . 1 1 9 9 CYS CA C 13 54.550 0.2 . 1 . . . A 9 CYS CA . 18019 1 67 . 1 1 9 9 CYS CB C 13 43.049 0.2 . 1 . . . A 9 CYS CB . 18019 1 68 . 1 1 9 9 CYS N N 15 116.579 0.2 . 1 . . . A 9 CYS N . 18019 1 69 . 1 1 10 10 PRO HA H 1 4.398 0.02 . 1 . . . A 10 PRO HA . 18019 1 70 . 1 1 10 10 PRO HB2 H 1 1.942 0.02 . 2 . . . A 10 PRO HB2 . 18019 1 71 . 1 1 10 10 PRO HB3 H 1 2.282 0.02 . 2 . . . A 10 PRO HB3 . 18019 1 72 . 1 1 10 10 PRO HG2 H 1 1.818 0.02 . 2 . . . A 10 PRO HG2 . 18019 1 73 . 1 1 10 10 PRO HG3 H 1 2.054 0.02 . 2 . . . A 10 PRO HG3 . 18019 1 74 . 1 1 10 10 PRO HD2 H 1 3.480 0.02 . 2 . . . A 10 PRO HD2 . 18019 1 75 . 1 1 10 10 PRO HD3 H 1 3.508 0.02 . 2 . . . A 10 PRO HD3 . 18019 1 76 . 1 1 10 10 PRO CA C 13 64.717 0.2 . 1 . . . A 10 PRO CA . 18019 1 77 . 1 1 10 10 PRO CB C 13 31.881 0.2 . 1 . . . A 10 PRO CB . 18019 1 78 . 1 1 10 10 PRO CD C 13 50.814 0.2 . 1 . . . A 10 PRO CD . 18019 1 79 . 1 1 11 11 ASN H H 1 8.901 0.02 . 1 . . . A 11 ASN H . 18019 1 80 . 1 1 11 11 ASN HA H 1 4.934 0.02 . 1 . . . A 11 ASN HA . 18019 1 81 . 1 1 11 11 ASN HB2 H 1 2.673 0.02 . 2 . . . A 11 ASN HB2 . 18019 1 82 . 1 1 11 11 ASN HB3 H 1 2.983 0.02 . 2 . . . A 11 ASN HB3 . 18019 1 83 . 1 1 11 11 ASN HD21 H 1 7.010 0.02 . 2 . . . A 11 ASN HD21 . 18019 1 84 . 1 1 11 11 ASN HD22 H 1 7.520 0.02 . 2 . . . A 11 ASN HD22 . 18019 1 85 . 1 1 11 11 ASN CA C 13 52.383 0.2 . 1 . . . A 11 ASN CA . 18019 1 86 . 1 1 11 11 ASN CB C 13 38.969 0.2 . 1 . . . A 11 ASN CB . 18019 1 87 . 1 1 11 11 ASN N N 15 116.436 0.2 . 1 . . . A 11 ASN N . 18019 1 88 . 1 1 12 12 ASP H H 1 7.045 0.02 . 1 . . . A 12 ASP H . 18019 1 89 . 1 1 12 12 ASP HA H 1 5.010 0.02 . 1 . . . A 12 ASP HA . 18019 1 90 . 1 1 12 12 ASP HB2 H 1 2.968 0.02 . 2 . . . A 12 ASP HB2 . 18019 1 91 . 1 1 12 12 ASP HB3 H 1 2.889 0.02 . 2 . . . A 12 ASP HB3 . 18019 1 92 . 1 1 12 12 ASP CA C 13 55.285 0.2 . 1 . . . A 12 ASP CA . 18019 1 93 . 1 1 12 12 ASP CB C 13 44.965 0.2 . 1 . . . A 12 ASP CB . 18019 1 94 . 1 1 12 12 ASP N N 15 121.980 0.2 . 1 . . . A 12 ASP N . 18019 1 95 . 1 1 13 13 ARG H H 1 8.214 0.02 . 1 . . . A 13 ARG H . 18019 1 96 . 1 1 13 13 ARG HA H 1 4.837 0.02 . 1 . . . A 13 ARG HA . 18019 1 97 . 1 1 13 13 ARG HB2 H 1 1.727 0.02 . 2 . . . A 13 ARG HB2 . 18019 1 98 . 1 1 13 13 ARG HB3 H 1 1.984 0.02 . 2 . . . A 13 ARG HB3 . 18019 1 99 . 1 1 13 13 ARG HG2 H 1 1.403 0.02 . 2 . . . A 13 ARG HG2 . 18019 1 100 . 1 1 13 13 ARG HG3 H 1 1.403 0.02 . 2 . . . A 13 ARG HG3 . 18019 1 101 . 1 1 13 13 ARG HD2 H 1 3.148 0.02 . 2 . . . A 13 ARG HD2 . 18019 1 102 . 1 1 13 13 ARG HD3 H 1 3.201 0.02 . 2 . . . A 13 ARG HD3 . 18019 1 103 . 1 1 13 13 ARG HE H 1 7.185 0.02 . 1 . . . A 13 ARG HE . 18019 1 104 . 1 1 13 13 ARG N N 15 124.183 0.2 . 1 . . . A 13 ARG N . 18019 1 105 . 1 1 14 14 PRO HA H 1 4.207 0.02 . 1 . . . A 14 PRO HA . 18019 1 106 . 1 1 14 14 PRO HB2 H 1 1.881 0.02 . 2 . . . A 14 PRO HB2 . 18019 1 107 . 1 1 14 14 PRO HB3 H 1 2.317 0.02 . 2 . . . A 14 PRO HB3 . 18019 1 108 . 1 1 14 14 PRO HG2 H 1 1.986 0.02 . 2 . . . A 14 PRO HG2 . 18019 1 109 . 1 1 14 14 PRO HG3 H 1 2.176 0.02 . 2 . . . A 14 PRO HG3 . 18019 1 110 . 1 1 14 14 PRO HD2 H 1 3.792 0.02 . 2 . . . A 14 PRO HD2 . 18019 1 111 . 1 1 14 14 PRO HD3 H 1 3.622 0.02 . 2 . . . A 14 PRO HD3 . 18019 1 112 . 1 1 14 14 PRO CA C 13 64.848 0.2 . 1 . . . A 14 PRO CA . 18019 1 113 . 1 1 14 14 PRO CB C 13 31.028 0.2 . 1 . . . A 14 PRO CB . 18019 1 114 . 1 1 14 14 PRO CD C 13 50.370 0.2 . 1 . . . A 14 PRO CD . 18019 1 115 . 1 1 15 15 GLY H H 1 8.932 0.02 . 1 . . . A 15 GLY H . 18019 1 116 . 1 1 15 15 GLY HA2 H 1 4.169 0.02 . 2 . . . A 15 GLY HA2 . 18019 1 117 . 1 1 15 15 GLY HA3 H 1 3.734 0.02 . 2 . . . A 15 GLY HA3 . 18019 1 118 . 1 1 15 15 GLY CA C 13 45.236 0.2 . 1 . . . A 15 GLY CA . 18019 1 119 . 1 1 15 15 GLY N N 15 113.652 0.2 . 1 . . . A 15 GLY N . 18019 1 120 . 1 1 16 16 HIS H H 1 8.764 0.02 . 1 . . . A 16 HIS H . 18019 1 121 . 1 1 16 16 HIS HA H 1 4.639 0.02 . 1 . . . A 16 HIS HA . 18019 1 122 . 1 1 16 16 HIS HB2 H 1 3.120 0.02 . 2 . . . A 16 HIS HB2 . 18019 1 123 . 1 1 16 16 HIS HB3 H 1 2.891 0.02 . 2 . . . A 16 HIS HB3 . 18019 1 124 . 1 1 16 16 HIS HD2 H 1 7.290 0.02 . 1 . . . A 16 HIS HD2 . 18019 1 125 . 1 1 16 16 HIS HE1 H 1 8.489 0.02 . 1 . . . A 16 HIS HE1 . 18019 1 126 . 1 1 16 16 HIS CA C 13 55.195 0.2 . 1 . . . A 16 HIS CA . 18019 1 127 . 1 1 16 16 HIS CB C 13 28.287 0.2 . 1 . . . A 16 HIS CB . 18019 1 128 . 1 1 17 17 ARG H H 1 8.632 0.02 . 1 . . . A 17 ARG H . 18019 1 129 . 1 1 17 17 ARG HA H 1 4.728 0.02 . 1 . . . A 17 ARG HA . 18019 1 130 . 1 1 17 17 ARG HB2 H 1 1.898 0.02 . 2 . . . A 17 ARG HB2 . 18019 1 131 . 1 1 17 17 ARG HB3 H 1 1.898 0.02 . 2 . . . A 17 ARG HB3 . 18019 1 132 . 1 1 17 17 ARG HG2 H 1 1.763 0.02 . 2 . . . A 17 ARG HG2 . 18019 1 133 . 1 1 17 17 ARG HG3 H 1 1.705 0.02 . 2 . . . A 17 ARG HG3 . 18019 1 134 . 1 1 17 17 ARG HD2 H 1 3.185 0.02 . 2 . . . A 17 ARG HD2 . 18019 1 135 . 1 1 17 17 ARG HD3 H 1 3.134 0.02 . 2 . . . A 17 ARG HD3 . 18019 1 136 . 1 1 17 17 ARG HE H 1 7.184 0.02 . 1 . . . A 17 ARG HE . 18019 1 137 . 1 1 17 17 ARG N N 15 123.881 0.2 . 1 . . . A 17 ARG N . 18019 1 138 . 1 1 18 18 THR H H 1 9.527 0.02 . 1 . . . A 18 THR H . 18019 1 139 . 1 1 18 18 THR HA H 1 4.496 0.02 . 1 . . . A 18 THR HA . 18019 1 140 . 1 1 18 18 THR HB H 1 4.366 0.02 . 1 . . . A 18 THR HB . 18019 1 141 . 1 1 18 18 THR HG21 H 1 0.927 0.02 . 1 . . . A 18 THR HG21 . 18019 1 142 . 1 1 18 18 THR HG22 H 1 0.927 0.02 . 1 . . . A 18 THR HG22 . 18019 1 143 . 1 1 18 18 THR HG23 H 1 0.927 0.02 . 1 . . . A 18 THR HG23 . 18019 1 144 . 1 1 18 18 THR CA C 13 62.491 0.2 . 1 . . . A 18 THR CA . 18019 1 145 . 1 1 18 18 THR N N 15 114.176 0.2 . 1 . . . A 18 THR N . 18019 1 146 . 1 1 19 19 CYS H H 1 8.132 0.02 . 1 . . . A 19 CYS H . 18019 1 147 . 1 1 19 19 CYS HA H 1 4.719 0.02 . 1 . . . A 19 CYS HA . 18019 1 148 . 1 1 19 19 CYS HB2 H 1 2.892 0.02 . 2 . . . A 19 CYS HB2 . 18019 1 149 . 1 1 19 19 CYS HB3 H 1 2.718 0.02 . 2 . . . A 19 CYS HB3 . 18019 1 150 . 1 1 19 19 CYS CA C 13 55.494 0.2 . 1 . . . A 19 CYS CA . 18019 1 151 . 1 1 19 19 CYS CB C 13 38.212 0.2 . 1 . . . A 19 CYS CB . 18019 1 152 . 1 1 19 19 CYS N N 15 122.166 0.2 . 1 . . . A 19 CYS N . 18019 1 153 . 1 1 20 20 CYS H H 1 10.015 0.02 . 1 . . . A 20 CYS H . 18019 1 154 . 1 1 20 20 CYS HA H 1 4.402 0.02 . 1 . . . A 20 CYS HA . 18019 1 155 . 1 1 20 20 CYS HB2 H 1 3.238 0.02 . 2 . . . A 20 CYS HB2 . 18019 1 156 . 1 1 20 20 CYS HB3 H 1 2.356 0.02 . 2 . . . A 20 CYS HB3 . 18019 1 157 . 1 1 20 20 CYS CA C 13 54.301 0.2 . 1 . . . A 20 CYS CA . 18019 1 158 . 1 1 20 20 CYS CB C 13 39.679 0.2 . 1 . . . A 20 CYS CB . 18019 1 159 . 1 1 20 20 CYS N N 15 123.615 0.2 . 1 . . . A 20 CYS N . 18019 1 160 . 1 1 21 21 ILE H H 1 8.097 0.02 . 1 . . . A 21 ILE H . 18019 1 161 . 1 1 21 21 ILE HA H 1 3.886 0.02 . 1 . . . A 21 ILE HA . 18019 1 162 . 1 1 21 21 ILE HB H 1 1.791 0.02 . 1 . . . A 21 ILE HB . 18019 1 163 . 1 1 21 21 ILE HG12 H 1 1.561 0.02 . 2 . . . A 21 ILE HG12 . 18019 1 164 . 1 1 21 21 ILE HG13 H 1 1.276 0.02 . 2 . . . A 21 ILE HG13 . 18019 1 165 . 1 1 21 21 ILE HG21 H 1 0.910 0.02 . 1 . . . A 21 ILE HG21 . 18019 1 166 . 1 1 21 21 ILE HG22 H 1 0.910 0.02 . 1 . . . A 21 ILE HG22 . 18019 1 167 . 1 1 21 21 ILE HG23 H 1 0.910 0.02 . 1 . . . A 21 ILE HG23 . 18019 1 168 . 1 1 21 21 ILE CA C 13 62.705 0.2 . 1 . . . A 21 ILE CA . 18019 1 169 . 1 1 21 21 ILE CB C 13 37.455 0.2 . 1 . . . A 21 ILE CB . 18019 1 170 . 1 1 22 22 GLY H H 1 8.717 0.02 . 1 . . . A 22 GLY H . 18019 1 171 . 1 1 22 22 GLY HA2 H 1 4.332 0.02 . 2 . . . A 22 GLY HA2 . 18019 1 172 . 1 1 22 22 GLY HA3 H 1 3.571 0.02 . 2 . . . A 22 GLY HA3 . 18019 1 173 . 1 1 22 22 GLY CA C 13 44.422 0.2 . 1 . . . A 22 GLY CA . 18019 1 174 . 1 1 22 22 GLY N N 15 114.980 0.2 . 1 . . . A 22 GLY N . 18019 1 175 . 1 1 23 23 LEU H H 1 8.066 0.02 . 1 . . . A 23 LEU H . 18019 1 176 . 1 1 23 23 LEU HA H 1 4.977 0.02 . 1 . . . A 23 LEU HA . 18019 1 177 . 1 1 23 23 LEU HB2 H 1 1.117 0.02 . 2 . . . A 23 LEU HB2 . 18019 1 178 . 1 1 23 23 LEU HB3 H 1 1.949 0.02 . 2 . . . A 23 LEU HB3 . 18019 1 179 . 1 1 23 23 LEU HG H 1 1.303 0.02 . 1 . . . A 23 LEU HG . 18019 1 180 . 1 1 23 23 LEU HD11 H 1 0.613 0.02 . 2 . . . A 23 LEU HD11 . 18019 1 181 . 1 1 23 23 LEU HD12 H 1 0.613 0.02 . 2 . . . A 23 LEU HD12 . 18019 1 182 . 1 1 23 23 LEU HD13 H 1 0.613 0.02 . 2 . . . A 23 LEU HD13 . 18019 1 183 . 1 1 23 23 LEU HD21 H 1 0.730 0.02 . 2 . . . A 23 LEU HD21 . 18019 1 184 . 1 1 23 23 LEU HD22 H 1 0.730 0.02 . 2 . . . A 23 LEU HD22 . 18019 1 185 . 1 1 23 23 LEU HD23 H 1 0.730 0.02 . 2 . . . A 23 LEU HD23 . 18019 1 186 . 1 1 23 23 LEU CA C 13 53.254 0.2 . 1 . . . A 23 LEU CA . 18019 1 187 . 1 1 23 23 LEU CB C 13 44.207 0.2 . 1 . . . A 23 LEU CB . 18019 1 188 . 1 1 23 23 LEU N N 15 120.903 0.2 . 1 . . . A 23 LEU N . 18019 1 189 . 1 1 24 24 GLN H H 1 9.483 0.02 . 1 . . . A 24 GLN H . 18019 1 190 . 1 1 24 24 GLN HA H 1 4.532 0.02 . 1 . . . A 24 GLN HA . 18019 1 191 . 1 1 24 24 GLN HB2 H 1 1.812 0.02 . 2 . . . A 24 GLN HB2 . 18019 1 192 . 1 1 24 24 GLN HB3 H 1 1.737 0.02 . 2 . . . A 24 GLN HB3 . 18019 1 193 . 1 1 24 24 GLN HG2 H 1 2.138 0.02 . 2 . . . A 24 GLN HG2 . 18019 1 194 . 1 1 24 24 GLN HG3 H 1 2.138 0.02 . 2 . . . A 24 GLN HG3 . 18019 1 195 . 1 1 24 24 GLN HE21 H 1 6.858 0.02 . 2 . . . A 24 GLN HE21 . 18019 1 196 . 1 1 24 24 GLN HE22 H 1 7.476 0.02 . 2 . . . A 24 GLN HE22 . 18019 1 197 . 1 1 24 24 GLN CA C 13 53.746 0.2 . 1 . . . A 24 GLN CA . 18019 1 198 . 1 1 24 24 GLN CB C 13 32.443 0.2 . 1 . . . A 24 GLN CB . 18019 1 199 . 1 1 24 24 GLN N N 15 118.630 0.2 . 1 . . . A 24 GLN N . 18019 1 200 . 1 1 25 25 CYS H H 1 8.865 0.02 . 1 . . . A 25 CYS H . 18019 1 201 . 1 1 25 25 CYS HA H 1 4.734 0.02 . 1 . . . A 25 CYS HA . 18019 1 202 . 1 1 25 25 CYS HB2 H 1 3.035 0.02 . 2 . . . A 25 CYS HB2 . 18019 1 203 . 1 1 25 25 CYS HB3 H 1 2.854 0.02 . 2 . . . A 25 CYS HB3 . 18019 1 204 . 1 1 25 25 CYS CB C 13 40.398 0.2 . 1 . . . A 25 CYS CB . 18019 1 205 . 1 1 25 25 CYS N N 15 125.114 0.2 . 1 . . . A 25 CYS N . 18019 1 206 . 1 1 26 26 ARG H H 1 9.517 0.02 . 1 . . . A 26 ARG H . 18019 1 207 . 1 1 26 26 ARG HA H 1 4.390 0.02 . 1 . . . A 26 ARG HA . 18019 1 208 . 1 1 26 26 ARG HB2 H 1 1.559 0.02 . 2 . . . A 26 ARG HB2 . 18019 1 209 . 1 1 26 26 ARG HB3 H 1 1.654 0.02 . 2 . . . A 26 ARG HB3 . 18019 1 210 . 1 1 26 26 ARG HG2 H 1 1.226 0.02 . 2 . . . A 26 ARG HG2 . 18019 1 211 . 1 1 26 26 ARG HG3 H 1 1.397 0.02 . 2 . . . A 26 ARG HG3 . 18019 1 212 . 1 1 26 26 ARG HD2 H 1 3.066 0.02 . 2 . . . A 26 ARG HD2 . 18019 1 213 . 1 1 26 26 ARG HD3 H 1 3.018 0.02 . 2 . . . A 26 ARG HD3 . 18019 1 214 . 1 1 26 26 ARG HE H 1 7.173 0.02 . 1 . . . A 26 ARG HE . 18019 1 215 . 1 1 26 26 ARG CA C 13 54.995 0.2 . 1 . . . A 26 ARG CA . 18019 1 216 . 1 1 26 26 ARG CB C 13 32.513 0.2 . 1 . . . A 26 ARG CB . 18019 1 217 . 1 1 26 26 ARG N N 15 133.389 0.2 . 1 . . . A 26 ARG N . 18019 1 218 . 1 1 27 27 TYR H H 1 8.949 0.02 . 1 . . . A 27 TYR H . 18019 1 219 . 1 1 27 27 TYR HA H 1 4.155 0.02 . 1 . . . A 27 TYR HA . 18019 1 220 . 1 1 27 27 TYR HB2 H 1 3.088 0.02 . 2 . . . A 27 TYR HB2 . 18019 1 221 . 1 1 27 27 TYR HB3 H 1 3.249 0.02 . 2 . . . A 27 TYR HB3 . 18019 1 222 . 1 1 27 27 TYR HD1 H 1 7.063 0.02 . 3 . . . A 27 TYR HD1 . 18019 1 223 . 1 1 27 27 TYR HD2 H 1 7.063 0.02 . 3 . . . A 27 TYR HD2 . 18019 1 224 . 1 1 27 27 TYR HE1 H 1 6.853 0.02 . 3 . . . A 27 TYR HE1 . 18019 1 225 . 1 1 27 27 TYR HE2 H 1 6.853 0.02 . 3 . . . A 27 TYR HE2 . 18019 1 226 . 1 1 27 27 TYR CA C 13 57.920 0.2 . 1 . . . A 27 TYR CA . 18019 1 227 . 1 1 27 27 TYR CB C 13 35.450 0.2 . 1 . . . A 27 TYR CB . 18019 1 228 . 1 1 27 27 TYR N N 15 122.855 0.2 . 1 . . . A 27 TYR N . 18019 1 229 . 1 1 28 28 GLY H H 1 8.327 0.02 . 1 . . . A 28 GLY H . 18019 1 230 . 1 1 28 28 GLY HA2 H 1 3.425 0.02 . 2 . . . A 28 GLY HA2 . 18019 1 231 . 1 1 28 28 GLY HA3 H 1 4.138 0.02 . 2 . . . A 28 GLY HA3 . 18019 1 232 . 1 1 28 28 GLY CA C 13 45.970 0.2 . 1 . . . A 28 GLY CA . 18019 1 233 . 1 1 28 28 GLY N N 15 102.916 0.2 . 1 . . . A 28 GLY N . 18019 1 234 . 1 1 29 29 LYS H H 1 7.926 0.02 . 1 . . . A 29 LYS H . 18019 1 235 . 1 1 29 29 LYS HA H 1 5.082 0.02 . 1 . . . A 29 LYS HA . 18019 1 236 . 1 1 29 29 LYS HB2 H 1 1.721 0.02 . 2 . . . A 29 LYS HB2 . 18019 1 237 . 1 1 29 29 LYS HB3 H 1 1.432 0.02 . 2 . . . A 29 LYS HB3 . 18019 1 238 . 1 1 29 29 LYS HG2 H 1 1.296 0.02 . 2 . . . A 29 LYS HG2 . 18019 1 239 . 1 1 29 29 LYS HG3 H 1 1.296 0.02 . 2 . . . A 29 LYS HG3 . 18019 1 240 . 1 1 29 29 LYS HD2 H 1 1.604 0.02 . 2 . . . A 29 LYS HD2 . 18019 1 241 . 1 1 29 29 LYS HD3 H 1 1.604 0.02 . 2 . . . A 29 LYS HD3 . 18019 1 242 . 1 1 29 29 LYS HE2 H 1 3.014 0.02 . 2 . . . A 29 LYS HE2 . 18019 1 243 . 1 1 29 29 LYS HE3 H 1 3.014 0.02 . 2 . . . A 29 LYS HE3 . 18019 1 244 . 1 1 29 29 LYS CA C 13 54.715 0.2 . 1 . . . A 29 LYS CA . 18019 1 245 . 1 1 29 29 LYS CB C 13 37.045 0.2 . 1 . . . A 29 LYS CB . 18019 1 246 . 1 1 29 29 LYS N N 15 122.470 0.2 . 1 . . . A 29 LYS N . 18019 1 247 . 1 1 30 30 CYS H H 1 8.812 0.02 . 1 . . . A 30 CYS H . 18019 1 248 . 1 1 30 30 CYS HA H 1 4.845 0.02 . 1 . . . A 30 CYS HA . 18019 1 249 . 1 1 30 30 CYS HB2 H 1 3.125 0.02 . 2 . . . A 30 CYS HB2 . 18019 1 250 . 1 1 30 30 CYS HB3 H 1 2.481 0.02 . 2 . . . A 30 CYS HB3 . 18019 1 251 . 1 1 30 30 CYS CA C 13 54.492 0.2 . 1 . . . A 30 CYS CA . 18019 1 252 . 1 1 30 30 CYS CB C 13 39.109 0.2 . 1 . . . A 30 CYS CB . 18019 1 253 . 1 1 30 30 CYS N N 15 119.755 0.2 . 1 . . . A 30 CYS N . 18019 1 254 . 1 1 31 31 LEU H H 1 9.161 0.02 . 1 . . . A 31 LEU H . 18019 1 255 . 1 1 31 31 LEU HA H 1 4.833 0.02 . 1 . . . A 31 LEU HA . 18019 1 256 . 1 1 31 31 LEU HB2 H 1 1.748 0.02 . 2 . . . A 31 LEU HB2 . 18019 1 257 . 1 1 31 31 LEU HB3 H 1 1.574 0.02 . 2 . . . A 31 LEU HB3 . 18019 1 258 . 1 1 31 31 LEU HG H 1 1.755 0.02 . 1 . . . A 31 LEU HG . 18019 1 259 . 1 1 31 31 LEU HD11 H 1 1.011 0.02 . 2 . . . A 31 LEU HD11 . 18019 1 260 . 1 1 31 31 LEU HD12 H 1 1.011 0.02 . 2 . . . A 31 LEU HD12 . 18019 1 261 . 1 1 31 31 LEU HD13 H 1 1.011 0.02 . 2 . . . A 31 LEU HD13 . 18019 1 262 . 1 1 31 31 LEU HD21 H 1 1.011 0.02 . 2 . . . A 31 LEU HD21 . 18019 1 263 . 1 1 31 31 LEU HD22 H 1 1.011 0.02 . 2 . . . A 31 LEU HD22 . 18019 1 264 . 1 1 31 31 LEU HD23 H 1 1.011 0.02 . 2 . . . A 31 LEU HD23 . 18019 1 265 . 1 1 31 31 LEU CB C 13 45.992 0.2 . 1 . . . A 31 LEU CB . 18019 1 266 . 1 1 31 31 LEU N N 15 127.374 0.2 . 1 . . . A 31 LEU N . 18019 1 267 . 1 1 32 32 VAL H H 1 8.105 0.02 . 1 . . . A 32 VAL H . 18019 1 268 . 1 1 32 32 VAL HA H 1 3.922 0.02 . 1 . . . A 32 VAL HA . 18019 1 269 . 1 1 32 32 VAL HB H 1 2.016 0.02 . 1 . . . A 32 VAL HB . 18019 1 270 . 1 1 32 32 VAL HG11 H 1 0.992 0.02 . 2 . . . A 32 VAL HG11 . 18019 1 271 . 1 1 32 32 VAL HG12 H 1 0.992 0.02 . 2 . . . A 32 VAL HG12 . 18019 1 272 . 1 1 32 32 VAL HG13 H 1 0.992 0.02 . 2 . . . A 32 VAL HG13 . 18019 1 273 . 1 1 32 32 VAL HG21 H 1 0.992 0.02 . 2 . . . A 32 VAL HG21 . 18019 1 274 . 1 1 32 32 VAL HG22 H 1 0.992 0.02 . 2 . . . A 32 VAL HG22 . 18019 1 275 . 1 1 32 32 VAL HG23 H 1 0.992 0.02 . 2 . . . A 32 VAL HG23 . 18019 1 276 . 1 1 32 32 VAL CA C 13 64.622 0.2 . 1 . . . A 32 VAL CA . 18019 1 277 . 1 1 32 32 VAL CB C 13 32.244 0.2 . 1 . . . A 32 VAL CB . 18019 1 278 . 1 1 32 32 VAL N N 15 119.330 0.2 . 1 . . . A 32 VAL N . 18019 1 279 . 1 1 33 33 ARG H H 1 7.714 0.02 . 1 . . . A 33 ARG H . 18019 1 280 . 1 1 33 33 ARG HA H 1 3.967 0.02 . 1 . . . A 33 ARG HA . 18019 1 281 . 1 1 33 33 ARG HB2 H 1 1.555 0.02 . 2 . . . A 33 ARG HB2 . 18019 1 282 . 1 1 33 33 ARG HB3 H 1 1.688 0.02 . 2 . . . A 33 ARG HB3 . 18019 1 283 . 1 1 33 33 ARG HG2 H 1 1.493 0.02 . 2 . . . A 33 ARG HG2 . 18019 1 284 . 1 1 33 33 ARG HG3 H 1 1.493 0.02 . 2 . . . A 33 ARG HG3 . 18019 1 285 . 1 1 33 33 ARG HD2 H 1 3.123 0.02 . 2 . . . A 33 ARG HD2 . 18019 1 286 . 1 1 33 33 ARG HD3 H 1 3.123 0.02 . 2 . . . A 33 ARG HD3 . 18019 1 287 . 1 1 33 33 ARG HE H 1 7.170 0.02 . 1 . . . A 33 ARG HE . 18019 1 288 . 1 1 33 33 ARG CA C 13 57.887 0.2 . 1 . . . A 33 ARG CA . 18019 1 289 . 1 1 33 33 ARG CB C 13 31.063 0.2 . 1 . . . A 33 ARG CB . 18019 1 290 . 1 1 33 33 ARG N N 15 127.130 0.2 . 1 . . . A 33 ARG N . 18019 1 stop_ save_