data_15421 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15421 _Entry.Title ; 1H and 15N Chemical Shift Assignments of Recombinant Agitoxin2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-08 _Entry.Accession_date 2007-08-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.78 _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 Raveendra Anangi . . . 15421 2 Woei-Jer Chuang . . . 15421 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15421 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 37 15421 '1H chemical shifts' 241 15421 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 . . 2014-05-19 2007-08-08 update BMRB 'update entry citation' 15421 1 . . 2009-10-12 2007-08-08 original author 'original release' 15421 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15421 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23300835 _Citation.Full_citation . _Citation.Title 'Recombinant expression of margatoxin and agitoxin-2 in Pichia pastoris: an efficient method for production of KV1.3 channel blockers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 7 _Citation.Journal_issue 12 _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 e52965 _Citation.Page_last e52965 _Citation.Year 2012 _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 Raveendra Anangi . . . 15421 1 2 Shyny Koshy . . . 15421 1 3 Redwan Huq . . . 15421 1 4 Christine Beeton . . . 15421 1 5 Woei-Jer Chuang . . . 15421 1 6 Glenn King . F. . 15421 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Agtoxin 15421 1 Dynamics 15421 1 NMR 15421 1 Pichia 15421 1 scorpion 15421 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15421 _Assembly.ID 1 _Assembly.Name 'AgTX2, monomer' _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 'AgTX2, monomer' 1 $Agitoxin2 A . yes native no no . . . 15421 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1AGT . . 'solution NMR' . 'structure of Agitoxin2 in free form' . 15421 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Agitoxin2 _Entity.Sf_category entity _Entity.Sf_framecode Agitoxin2 _Entity.Entry_ID 15421 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Agitoxin2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GVPINVSCTGSPQCIKPCKD AGMRFGKCMNRKCHCTPK ; _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 yes PIR P46111 . AgTX2 . . . . . . . . . . . . . . 15421 1 2 no PDB 1AGT . "Solution Structure Of The Potassium Channel Inhibitor Agitoxin 2: Caliper For Probing Channel Geometry" . . . . . 100.00 38 100.00 100.00 8.35e-18 . . . . 15421 1 3 no SP P46111 . "RecName: Full=Potassium channel toxin alpha-KTx 3.2; AltName: Full=Agitoxin-2; Short=AgTx-2; Short=AgTx2" . . . . . 100.00 38 100.00 100.00 8.35e-18 . . . . 15421 1 4 no SP P46112 . "RecName: Full=Potassium channel toxin alpha-KTx 3.3; AltName: Full=Agitoxin-3; Short=AgTx-3; Short=AgTx3" . . . . . 100.00 38 97.37 97.37 6.77e-17 . . . . 15421 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'potassium channel inhibitor' 15421 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15421 1 2 . VAL . 15421 1 3 . PRO . 15421 1 4 . ILE . 15421 1 5 . ASN . 15421 1 6 . VAL . 15421 1 7 . SER . 15421 1 8 . CYS . 15421 1 9 . THR . 15421 1 10 . GLY . 15421 1 11 . SER . 15421 1 12 . PRO . 15421 1 13 . GLN . 15421 1 14 . CYS . 15421 1 15 . ILE . 15421 1 16 . LYS . 15421 1 17 . PRO . 15421 1 18 . CYS . 15421 1 19 . LYS . 15421 1 20 . ASP . 15421 1 21 . ALA . 15421 1 22 . GLY . 15421 1 23 . MET . 15421 1 24 . ARG . 15421 1 25 . PHE . 15421 1 26 . GLY . 15421 1 27 . LYS . 15421 1 28 . CYS . 15421 1 29 . MET . 15421 1 30 . ASN . 15421 1 31 . ARG . 15421 1 32 . LYS . 15421 1 33 . CYS . 15421 1 34 . HIS . 15421 1 35 . CYS . 15421 1 36 . THR . 15421 1 37 . PRO . 15421 1 38 . LYS . 15421 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 15421 1 . VAL 2 2 15421 1 . PRO 3 3 15421 1 . ILE 4 4 15421 1 . ASN 5 5 15421 1 . VAL 6 6 15421 1 . SER 7 7 15421 1 . CYS 8 8 15421 1 . THR 9 9 15421 1 . GLY 10 10 15421 1 . SER 11 11 15421 1 . PRO 12 12 15421 1 . GLN 13 13 15421 1 . CYS 14 14 15421 1 . ILE 15 15 15421 1 . LYS 16 16 15421 1 . PRO 17 17 15421 1 . CYS 18 18 15421 1 . LYS 19 19 15421 1 . ASP 20 20 15421 1 . ALA 21 21 15421 1 . GLY 22 22 15421 1 . MET 23 23 15421 1 . ARG 24 24 15421 1 . PHE 25 25 15421 1 . GLY 26 26 15421 1 . LYS 27 27 15421 1 . CYS 28 28 15421 1 . MET 29 29 15421 1 . ASN 30 30 15421 1 . ARG 31 31 15421 1 . LYS 32 32 15421 1 . CYS 33 33 15421 1 . HIS 34 34 15421 1 . CYS 35 35 15421 1 . THR 36 36 15421 1 . PRO 37 37 15421 1 . LYS 38 38 15421 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 15421 _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 $Agitoxin2 . 6883 organism . 'Leiurus quinquestriatus hebraeus' 'yellow scorpion' . . Eukaryota Metazoa Leiurus quinquestriatus . . . . . . . . . . . . . . . . . . . . . 15421 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 15421 _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 $Agitoxin2 . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . X-33 . . . . . . . . . . . . . . pPICZalphaA . . . . . . 15421 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1-AgTX2 _Sample.Sf_category sample _Sample.Sf_framecode sample_1-AgTX2 _Sample.Entry_ID 15421 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Agitoxin2 'natural abundance' . . 1 $Agitoxin2 . . 2.5 . . mM . . . . 15421 1 stop_ save_ save_sample_2-AgTX2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2-AgTX2 _Sample.Entry_ID 15421 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Agitoxin2 '[U-98% 15N]' . . 1 $Agitoxin2 . . 2.5 . . mM . . . . 15421 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 15421 _Sample_condition_list.ID 1 _Sample_condition_list.Details '10% D2O' 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 . M 15421 1 pH 4.6 0.1 pH 15421 1 pressure 1 . atm 15421 1 temperature 300 1 K 15421 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 15421 _Sample_condition_list.ID 2 _Sample_condition_list.Details '100% D2O' 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 . M 15421 2 pH 4.6 0.1 pH 15421 2 pressure 1 . atm 15421 2 temperature 300 1 K 15421 2 stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 15421 _Software.ID 1 _Software.Name AURELIA _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 15421 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15421 1 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 15421 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15421 _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 . 600 . . . 15421 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 15421 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1-AgTX2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 7 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 1 8 '3D HNHA' no . . . . . . . . . . 1 $sample_1-AgTX2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15421 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 15421 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0.0 external direct 1.0 . . . . . . . . . 15421 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 24.93 external direct 1.0 . . . . . . . . . 15421 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_AgTX2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_AgTX2 _Assigned_chem_shift_list.Entry_ID 15421 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15421 1 2 '2D 1H-1H NOESY' . . . 15421 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 GLY H H 1 8.56 0.01 . 1 . . . . 1 GLY H . 15421 1 2 . 1 1 1 1 GLY HA2 H 1 4.23 0.01 . 1 . . . . 1 GLY HA2 . 15421 1 3 . 1 1 1 1 GLY HA3 H 1 3.96 0.01 . 1 . . . . 1 GLY HA3 . 15421 1 4 . 1 1 1 1 GLY N N 15 109.02 0.1 . 1 . . . . 1 GLY N . 15421 1 5 . 1 1 2 2 VAL H H 1 8.95 0.01 . 1 . . . . 2 VAL H . 15421 1 6 . 1 1 2 2 VAL HA H 1 4.59 0.01 . 1 . . . . 2 VAL HA . 15421 1 7 . 1 1 2 2 VAL HB H 1 1.97 0.01 . 1 . . . . 2 VAL HB . 15421 1 8 . 1 1 2 2 VAL HG11 H 1 0.92 0.01 . 2 . . . . 2 VAL HG1 . 15421 1 9 . 1 1 2 2 VAL HG12 H 1 0.92 0.01 . 2 . . . . 2 VAL HG1 . 15421 1 10 . 1 1 2 2 VAL HG13 H 1 0.92 0.01 . 2 . . . . 2 VAL HG1 . 15421 1 11 . 1 1 2 2 VAL HG21 H 1 0.92 0.01 . 2 . . . . 2 VAL HG2 . 15421 1 12 . 1 1 2 2 VAL HG22 H 1 0.92 0.01 . 2 . . . . 2 VAL HG2 . 15421 1 13 . 1 1 2 2 VAL HG23 H 1 0.92 0.01 . 2 . . . . 2 VAL HG2 . 15421 1 14 . 1 1 2 2 VAL N N 15 120.96 0.1 . 1 . . . . 2 VAL N . 15421 1 15 . 1 1 3 3 PRO HA H 1 4.55 0.01 . 1 . . . . 3 PRO HA . 15421 1 16 . 1 1 3 3 PRO HB2 H 1 1.85 0.1 . 1 . . . . 3 PRO HB2 . 15421 1 17 . 1 1 3 3 PRO HB3 H 1 1.85 0.01 . 1 . . . . 3 PRO HB3 . 15421 1 18 . 1 1 3 3 PRO HD2 H 1 3.93 0.01 . 1 . . . . 3 PRO HD2 . 15421 1 19 . 1 1 3 3 PRO HD3 H 1 3.82 0.01 . 1 . . . . 3 PRO HD3 . 15421 1 20 . 1 1 3 3 PRO HG2 H 1 2.12 0.01 . 1 . . . . 3 PRO HG2 . 15421 1 21 . 1 1 3 3 PRO HG3 H 1 1.88 0.01 . 1 . . . . 3 PRO HG3 . 15421 1 22 . 1 1 4 4 ILE H H 1 8.21 0.01 . 1 . . . . 4 ILE H . 15421 1 23 . 1 1 4 4 ILE HA H 1 4.53 0.01 . 1 . . . . 4 ILE HA . 15421 1 24 . 1 1 4 4 ILE HB H 1 1.89 0.01 . 1 . . . . 4 ILE HB . 15421 1 25 . 1 1 4 4 ILE HD11 H 1 0.67 0.01 . 1 . . . . 4 ILE HD1 . 15421 1 26 . 1 1 4 4 ILE HD12 H 1 0.67 0.01 . 1 . . . . 4 ILE HD1 . 15421 1 27 . 1 1 4 4 ILE HD13 H 1 0.67 0.01 . 1 . . . . 4 ILE HD1 . 15421 1 28 . 1 1 4 4 ILE HG12 H 1 1.17 0.01 . 1 . . . . 4 ILE HG12 . 15421 1 29 . 1 1 4 4 ILE HG13 H 1 1.03 0.01 . 1 . . . . 4 ILE HG13 . 15421 1 30 . 1 1 4 4 ILE HG21 H 1 0.81 0.01 . 1 . . . . 4 ILE HG2 . 15421 1 31 . 1 1 4 4 ILE HG22 H 1 0.81 0.01 . 1 . . . . 4 ILE HG2 . 15421 1 32 . 1 1 4 4 ILE HG23 H 1 0.81 0.01 . 1 . . . . 4 ILE HG2 . 15421 1 33 . 1 1 4 4 ILE N N 15 114.99 0.1 . 1 . . . . 4 ILE N . 15421 1 34 . 1 1 5 5 ASN H H 1 8.72 0.01 . 1 . . . . 5 ASN H . 15421 1 35 . 1 1 5 5 ASN HA H 1 4.8 0.01 . 1 . . . . 5 ASN HA . 15421 1 36 . 1 1 5 5 ASN HB2 H 1 2.93 0.01 . 1 . . . . 5 ASN HB2 . 15421 1 37 . 1 1 5 5 ASN HB3 H 1 2.64 0.01 . 1 . . . . 5 ASN HB3 . 15421 1 38 . 1 1 5 5 ASN HD21 H 1 7.61 0.01 . 1 . . . . 5 ASN HD21 . 15421 1 39 . 1 1 5 5 ASN HD22 H 1 6.9 0.01 . 1 . . . . 5 ASN HD22 . 15421 1 40 . 1 1 5 5 ASN N N 15 120.96 0.1 . 1 . . . . 5 ASN N . 15421 1 41 . 1 1 5 5 ASN ND2 N 15 111.89 0.01 . 1 . . . . 5 ASN ND2 . 15421 1 42 . 1 1 6 6 VAL H H 1 8.02 0.01 . 1 . . . . 6 VAL H . 15421 1 43 . 1 1 6 6 VAL HA H 1 4.2 0.1 . 1 . . . . 6 VAL HA . 15421 1 44 . 1 1 6 6 VAL HB H 1 1.48 0.01 . 1 . . . . 6 VAL HB . 15421 1 45 . 1 1 6 6 VAL HG11 H 1 1 0.01 . 1 . . . . 6 VAL HG1 . 15421 1 46 . 1 1 6 6 VAL HG12 H 1 1 0.01 . 1 . . . . 6 VAL HG1 . 15421 1 47 . 1 1 6 6 VAL HG13 H 1 1 0.01 . 1 . . . . 6 VAL HG1 . 15421 1 48 . 1 1 6 6 VAL HG21 H 1 0.9 0.01 . 1 . . . . 6 VAL HG2 . 15421 1 49 . 1 1 6 6 VAL HG22 H 1 0.9 0.01 . 1 . . . . 6 VAL HG2 . 15421 1 50 . 1 1 6 6 VAL HG23 H 1 0.9 0.01 . 1 . . . . 6 VAL HG2 . 15421 1 51 . 1 1 6 6 VAL N N 15 121.46 0.1 . 1 . . . . 6 VAL N . 15421 1 52 . 1 1 7 7 SER H H 1 8.64 0.01 . 1 . . . . 7 SER H . 15421 1 53 . 1 1 7 7 SER HA H 1 5.08 0.01 . 1 . . . . 7 SER HA . 15421 1 54 . 1 1 7 7 SER HB2 H 1 3.98 0.01 . 1 . . . . 7 SER HB2 . 15421 1 55 . 1 1 7 7 SER HB3 H 1 3.91 0.01 . 1 . . . . 7 SER HB3 . 15421 1 56 . 1 1 7 7 SER N N 15 122.45 0.1 . 1 . . . . 7 SER N . 15421 1 57 . 1 1 8 8 CYS H H 1 7.99 0.01 . 1 . . . . 8 CYS H . 15421 1 58 . 1 1 8 8 CYS HA H 1 4.94 0.01 . 1 . . . . 8 CYS HA . 15421 1 59 . 1 1 8 8 CYS HB2 H 1 3.21 0.01 . 1 . . . . 8 CYS HB2 . 15421 1 60 . 1 1 8 8 CYS HB3 H 1 2.95 0.01 . 1 . . . . 8 CYS HB3 . 15421 1 61 . 1 1 8 8 CYS N N 15 114.99 0.1 . 1 . . . . 8 CYS N . 15421 1 62 . 1 1 9 9 THR H H 1 9.33 0.01 . 1 . . . . 9 THR H . 15421 1 63 . 1 1 9 9 THR HA H 1 4.47 0.01 . 1 . . . . 9 THR HA . 15421 1 64 . 1 1 9 9 THR HB H 1 4.39 0.01 . 1 . . . . 9 THR HB . 15421 1 65 . 1 1 9 9 THR HG21 H 1 1.21 0.01 . 1 . . . . 9 THR HG2 . 15421 1 66 . 1 1 9 9 THR HG22 H 1 1.21 0.01 . 1 . . . . 9 THR HG2 . 15421 1 67 . 1 1 9 9 THR HG23 H 1 1.21 0.01 . 1 . . . . 9 THR HG2 . 15421 1 68 . 1 1 9 9 THR N N 15 108.53 0.1 . 1 . . . . 9 THR N . 15421 1 69 . 1 1 10 10 GLY H H 1 7.72 0.01 . 1 . . . . 10 GLY H . 15421 1 70 . 1 1 10 10 GLY HA2 H 1 4.51 0.01 . 1 . . . . 10 GLY HA2 . 15421 1 71 . 1 1 10 10 GLY HA3 H 1 4.07 0.01 . 1 . . . . 10 GLY HA3 . 15421 1 72 . 1 1 10 10 GLY N N 15 109.52 0.1 . 1 . . . . 10 GLY N . 15421 1 73 . 1 1 11 11 SER H H 1 9.36 0.01 . 1 . . . . 11 SER H . 15421 1 74 . 1 1 11 11 SER HA H 1 4.21 0.01 . 1 . . . . 11 SER HA . 15421 1 75 . 1 1 11 11 SER HB2 H 1 4.06 0.01 . 1 . . . . 11 SER HB2 . 15421 1 76 . 1 1 11 11 SER N N 15 119.47 0.1 . 1 . . . . 11 SER N . 15421 1 77 . 1 1 12 12 PRO HA H 1 4.36 0.01 . 1 . . . . 12 PRO HA . 15421 1 78 . 1 1 12 12 PRO HB2 H 1 2.51 0.01 . 1 . . . . 12 PRO HB2 . 15421 1 79 . 1 1 12 12 PRO HB3 H 1 1.9 0.01 . 1 . . . . 12 PRO HB3 . 15421 1 80 . 1 1 12 12 PRO HD2 H 1 3.86 0.01 . 1 . . . . 12 PRO HD2 . 15421 1 81 . 1 1 12 12 PRO HD3 H 1 3.68 0.01 . 1 . . . . 12 PRO HD3 . 15421 1 82 . 1 1 12 12 PRO HG2 H 1 2.2 0.01 . 1 . . . . 12 PRO HG2 . 15421 1 83 . 1 1 12 12 PRO HG3 H 1 2.05 0.01 . 1 . . . . 12 PRO HG3 . 15421 1 84 . 1 1 13 13 GLN H H 1 7.33 0.01 . 1 . . . . 13 GLN H . 15421 1 85 . 1 1 13 13 GLN HA H 1 4.22 0.01 . 1 . . . . 13 GLN HA . 15421 1 86 . 1 1 13 13 GLN HB2 H 1 2.42 0.01 . 2 . . . . 13 GLN HB2 . 15421 1 87 . 1 1 13 13 GLN HB3 H 1 2.26 0.01 . 1 . . . . 13 GLN HB3 . 15421 1 88 . 1 1 13 13 GLN HE21 H 1 7.65 0.01 . 1 . . . . 13 GLN HE21 . 15421 1 89 . 1 1 13 13 GLN HE22 H 1 6.95 0.01 . 1 . . . . 13 GLN HE22 . 15421 1 90 . 1 1 13 13 GLN HG2 H 1 2.58 0.01 . 1 . . . . 13 GLN HG2 . 15421 1 91 . 1 1 13 13 GLN HG3 H 1 2.42 0.01 . 2 . . . . 13 GLN HG3 . 15421 1 92 . 1 1 13 13 GLN N N 15 112.5 0.1 . 1 . . . . 13 GLN N . 15421 1 93 . 1 1 13 13 GLN NE2 N 15 112.02 0.1 . 1 . . . . 13 GLN NE2 . 15421 1 94 . 1 1 14 14 CYS H H 1 8.3 0.01 . 1 . . . . 14 CYS H . 15421 1 95 . 1 1 14 14 CYS HA H 1 4.80 0.01 . 1 . . . . 14 CYS HA . 15421 1 96 . 1 1 14 14 CYS HB2 H 1 3.12 0.01 . 1 . . . . 14 CYS HB2 . 15421 1 97 . 1 1 14 14 CYS HB3 H 1 2.6 0.01 . 1 . . . . 14 CYS HB3 . 15421 1 98 . 1 1 14 14 CYS N N 15 112.5 0.1 . 1 . . . . 14 CYS N . 15421 1 99 . 1 1 15 15 ILE H H 1 7.22 0.01 . 1 . . . . 15 ILE H . 15421 1 100 . 1 1 15 15 ILE HA H 1 3.82 0.01 . 1 . . . . 15 ILE HA . 15421 1 101 . 1 1 15 15 ILE HB H 1 1.96 0.01 . 1 . . . . 15 ILE HB . 15421 1 102 . 1 1 15 15 ILE HD11 H 1 0.94 0.01 . 1 . . . . 15 ILE HD1 . 15421 1 103 . 1 1 15 15 ILE HD12 H 1 0.94 0.01 . 1 . . . . 15 ILE HD1 . 15421 1 104 . 1 1 15 15 ILE HD13 H 1 0.94 0.01 . 1 . . . . 15 ILE HD1 . 15421 1 105 . 1 1 15 15 ILE HG12 H 1 1.68 0.01 . 1 . . . . 15 ILE HG12 . 15421 1 106 . 1 1 15 15 ILE HG13 H 1 1.3 0.01 . 1 . . . . 15 ILE HG13 . 15421 1 107 . 1 1 15 15 ILE HG21 H 1 1.05 0.01 . 1 . . . . 15 ILE HG2 . 15421 1 108 . 1 1 15 15 ILE HG22 H 1 1.05 0.01 . 1 . . . . 15 ILE HG2 . 15421 1 109 . 1 1 15 15 ILE HG23 H 1 1.05 0.01 . 1 . . . . 15 ILE HG2 . 15421 1 110 . 1 1 15 15 ILE N N 15 121.95 0.1 . 1 . . . . 15 ILE N . 15421 1 111 . 1 1 16 16 LYS H H 1 9.02 0.01 . 1 . . . . 16 LYS H . 15421 1 112 . 1 1 16 16 LYS HA H 1 4.29 0.01 . 1 . . . . 16 LYS HA . 15421 1 113 . 1 1 16 16 LYS HB2 H 1 1.97 0.01 . 1 . . . . 16 LYS HB2 . 15421 1 114 . 1 1 16 16 LYS HB3 H 1 1.85 0.01 . 1 . . . . 16 LYS HB3 . 15421 1 115 . 1 1 16 16 LYS HD2 H 1 1.66 0.01 . 1 . . . . 16 LYS HD2 . 15421 1 116 . 1 1 16 16 LYS HD3 H 1 1.77 0.01 . 1 . . . . 16 LYS HD3 . 15421 1 117 . 1 1 16 16 LYS HE2 H 1 3.09 0.01 . 1 . . . . 16 LYS HE2 . 15421 1 118 . 1 1 16 16 LYS HG2 H 1 1.42 0.01 . 2 . . . . 16 LYS HG2 . 15421 1 119 . 1 1 16 16 LYS HG3 H 1 1.42 0.01 . 2 . . . . 16 LYS HG3 . 15421 1 120 . 1 1 16 16 LYS N N 15 119.96 0.1 . 1 . . . . 16 LYS N . 15421 1 121 . 1 1 17 17 PRO HA H 1 4.37 0.01 . 1 . . . . 17 PRO HA . 15421 1 122 . 1 1 17 17 PRO HB2 H 1 2.36 0.01 . 1 . . . . 17 PRO HB2 . 15421 1 123 . 1 1 17 17 PRO HB3 H 1 1.73 0.01 . 1 . . . . 17 PRO HB3 . 15421 1 124 . 1 1 17 17 PRO HD2 H 1 3.68 0.01 . 1 . . . . 17 PRO HD2 . 15421 1 125 . 1 1 17 17 PRO HD3 H 1 3.6 0.01 . 1 . . . . 17 PRO HD3 . 15421 1 126 . 1 1 17 17 PRO HG2 H 1 2.4 0.01 . 1 . . . . 17 PRO HG2 . 15421 1 127 . 1 1 17 17 PRO HG3 H 1 2.18 0.01 . 1 . . . . 17 PRO HG3 . 15421 1 128 . 1 1 18 18 CYS H H 1 7.67 0.01 . 1 . . . . 18 CYS H . 15421 1 129 . 1 1 18 18 CYS HA H 1 4.47 0.01 . 1 . . . . 18 CYS HA . 15421 1 130 . 1 1 18 18 CYS HB2 H 1 3.04 0.01 . 1 . . . . 18 CYS HB2 . 15421 1 131 . 1 1 18 18 CYS HB3 H 1 2.41 0.01 . 1 . . . . 18 CYS HB3 . 15421 1 132 . 1 1 18 18 CYS N N 15 113 0.1 . 1 . . . . 18 CYS N . 15421 1 133 . 1 1 19 19 LYS H H 1 8.1 0.01 . 1 . . . . 19 LYS H . 15421 1 134 . 1 1 19 19 LYS HA H 1 4.29 0.01 . 1 . . . . 19 LYS HA . 15421 1 135 . 1 1 19 19 LYS HB2 H 1 1.99 0.01 . 1 . . . . 19 LYS HB2 . 15421 1 136 . 1 1 19 19 LYS HB3 H 1 1.96 0.01 . 1 . . . . 19 LYS HB3 . 15421 1 137 . 1 1 19 19 LYS HD2 H 1 1.69 0.01 . 2 . . . . 19 LYS HD2 . 15421 1 138 . 1 1 19 19 LYS HD3 H 1 1.69 0.01 . 2 . . . . 19 LYS HD3 . 15421 1 139 . 1 1 19 19 LYS HE2 H 1 3.05 0.01 . 1 . . . . 19 LYS HE2 . 15421 1 140 . 1 1 19 19 LYS HG2 H 1 1.58 0.01 . 1 . . . . 19 LYS HG2 . 15421 1 141 . 1 1 19 19 LYS HG3 H 1 1.52 0.01 . 1 . . . . 19 LYS HG3 . 15421 1 142 . 1 1 19 19 LYS N N 15 123.45 0.1 . 1 . . . . 19 LYS N . 15421 1 143 . 1 1 20 20 ASP H H 1 9.15 0.01 . 1 . . . . 20 ASP H . 15421 1 144 . 1 1 20 20 ASP HA H 1 4.39 0.01 . 1 . . . . 20 ASP HA . 15421 1 145 . 1 1 20 20 ASP HB2 H 1 2.73 0.01 . 2 . . . . 20 ASP HB2 . 15421 1 146 . 1 1 20 20 ASP HB3 H 1 2.73 0.01 . 2 . . . . 20 ASP HB3 . 15421 1 147 . 1 1 20 20 ASP N N 15 122.45 0.1 . 1 . . . . 20 ASP N . 15421 1 148 . 1 1 21 21 ALA H H 1 7.38 0.01 . 1 . . . . 21 ALA H . 15421 1 149 . 1 1 21 21 ALA HA H 1 4.48 0.01 . 1 . . . . 21 ALA HA . 15421 1 150 . 1 1 21 21 ALA HB1 H 1 1.52 0.01 . 1 . . . . 21 ALA HB . 15421 1 151 . 1 1 21 21 ALA HB2 H 1 1.52 0.01 . 1 . . . . 21 ALA HB . 15421 1 152 . 1 1 21 21 ALA HB3 H 1 1.52 0.01 . 1 . . . . 21 ALA HB . 15421 1 153 . 1 1 21 21 ALA N N 15 119.47 0.1 . 1 . . . . 21 ALA N . 15421 1 154 . 1 1 22 22 GLY H H 1 8.09 0.01 . 1 . . . . 22 GLY H . 15421 1 155 . 1 1 22 22 GLY HA2 H 1 4.16 0.01 . 1 . . . . 22 GLY HA2 . 15421 1 156 . 1 1 22 22 GLY HA3 H 1 3.87 0.01 . 1 . . . . 22 GLY HA3 . 15421 1 157 . 1 1 22 22 GLY N N 15 106.54 0.1 . 1 . . . . 22 GLY N . 15421 1 158 . 1 1 23 23 MET H H 1 8.18 0.01 . 1 . . . . 23 MET H . 15421 1 159 . 1 1 23 23 MET HA H 1 4.65 0.01 . 1 . . . . 23 MET HA . 15421 1 160 . 1 1 23 23 MET HB2 H 1 2.15 0.01 . 1 . . . . 23 MET HB2 . 15421 1 161 . 1 1 23 23 MET HB3 H 1 1.82 0.01 . 1 . . . . 23 MET HB3 . 15421 1 162 . 1 1 23 23 MET HE1 H 1 1.96 0.01 . 1 . . . . 23 MET HE . 15421 1 163 . 1 1 23 23 MET HE2 H 1 1.96 0.01 . 1 . . . . 23 MET HE . 15421 1 164 . 1 1 23 23 MET HE3 H 1 1.96 0.01 . 1 . . . . 23 MET HE . 15421 1 165 . 1 1 23 23 MET HG2 H 1 2.48 0.01 . 1 . . . . 23 MET HG2 . 15421 1 166 . 1 1 23 23 MET HG3 H 1 2.35 0.01 . 1 . . . . 23 MET HG3 . 15421 1 167 . 1 1 23 23 MET N N 15 118.97 0.1 . 1 . . . . 23 MET N . 15421 1 168 . 1 1 24 24 ARG H H 1 8.43 0.01 . 1 . . . . 24 ARG H . 15421 1 169 . 1 1 24 24 ARG HA H 1 4.48 0.01 . 1 . . . . 24 ARG HA . 15421 1 170 . 1 1 24 24 ARG HB2 H 1 1.38 0.01 . 2 . . . . 24 ARG HB2 . 15421 1 171 . 1 1 24 24 ARG HB3 H 1 1.38 0.01 . 2 . . . . 24 ARG HB3 . 15421 1 172 . 1 1 24 24 ARG HD2 H 1 2.86 0.01 . 1 . . . . 24 ARG HD2 . 15421 1 173 . 1 1 24 24 ARG HD3 H 1 2.75 0.01 . 1 . . . . 24 ARG HD3 . 15421 1 174 . 1 1 24 24 ARG HE H 1 6.83 0.01 . 1 . . . . 24 ARG HE . 15421 1 175 . 1 1 24 24 ARG HG2 H 1 1.2 0.01 . 1 . . . . 24 ARG HG2 . 15421 1 176 . 1 1 24 24 ARG HG3 H 1 1.06 0.01 . 1 . . . . 24 ARG HG3 . 15421 1 177 . 1 1 24 24 ARG N N 15 115.49 0.1 . 1 . . . . 24 ARG N . 15421 1 178 . 1 1 25 25 PHE H H 1 8.2 0.01 . 1 . . . . 25 PHE H . 15421 1 179 . 1 1 25 25 PHE HA H 1 4.49 0.01 . 1 . . . . 25 PHE HA . 15421 1 180 . 1 1 25 25 PHE HB2 H 1 3.26 0.01 . 1 . . . . 25 PHE HB2 . 15421 1 181 . 1 1 25 25 PHE HB3 H 1 3.21 0.01 . 1 . . . . 25 PHE HB3 . 15421 1 182 . 1 1 25 25 PHE N N 15 114.49 0.1 . 1 . . . . 25 PHE N . 15421 1 183 . 1 1 26 26 GLY H H 1 7.91 0.01 . 1 . . . . 26 GLY H . 15421 1 184 . 1 1 26 26 GLY HA2 H 1 4.65 0.01 . 1 . . . . 26 GLY HA2 . 15421 1 185 . 1 1 26 26 GLY HA3 H 1 3.82 0.01 . 1 . . . . 26 GLY HA3 . 15421 1 186 . 1 1 26 26 GLY N N 15 107.03 0.1 . 1 . . . . 26 GLY N . 15421 1 187 . 1 1 27 27 LYS H H 1 8.8 0.01 . 1 . . . . 27 LYS H . 15421 1 188 . 1 1 27 27 LYS HA H 1 4.64 0.01 . 1 . . . . 27 LYS HA . 15421 1 189 . 1 1 27 27 LYS HB2 H 1 1.74 0.01 . 2 . . . . 27 LYS HB2 . 15421 1 190 . 1 1 27 27 LYS HB3 H 1 1.74 0.01 . 2 . . . . 27 LYS HB3 . 15421 1 191 . 1 1 27 27 LYS HD2 H 1 3.02 0.01 . 1 . . . . 27 LYS HD2 . 15421 1 192 . 1 1 27 27 LYS HG2 H 1 1.31 0.01 . 2 . . . . 27 LYS HG2 . 15421 1 193 . 1 1 27 27 LYS HG3 H 1 1.31 0.01 . 2 . . . . 27 LYS HG3 . 15421 1 194 . 1 1 27 27 LYS N N 15 121.95 0.1 . 1 . . . . 27 LYS N . 15421 1 195 . 1 1 28 28 CYS H H 1 8.84 0.01 . 1 . . . . 28 CYS H . 15421 1 196 . 1 1 28 28 CYS HA H 1 4.91 0.01 . 1 . . . . 28 CYS HA . 15421 1 197 . 1 1 28 28 CYS HB2 H 1 2.85 0.01 . 1 . . . . 28 CYS HB2 . 15421 1 198 . 1 1 28 28 CYS HB3 H 1 2.5 0.01 . 1 . . . . 28 CYS HB3 . 15421 1 199 . 1 1 28 28 CYS N N 15 125.43 0.1 . 1 . . . . 28 CYS N . 15421 1 200 . 1 1 29 29 MET H H 1 8.85 0.01 . 1 . . . . 29 MET H . 15421 1 201 . 1 1 29 29 MET HA H 1 4.65 0.01 . 1 . . . . 29 MET HA . 15421 1 202 . 1 1 29 29 MET HB2 H 1 1.71 0.01 . 1 . . . . 29 MET HB2 . 15421 1 203 . 1 1 29 29 MET HB3 H 1 1.38 0.01 . 1 . . . . 29 MET HB3 . 15421 1 204 . 1 1 29 29 MET HE1 H 1 1.74 0.01 . 1 . . . . 29 MET HE . 15421 1 205 . 1 1 29 29 MET HE2 H 1 1.74 0.01 . 1 . . . . 29 MET HE . 15421 1 206 . 1 1 29 29 MET HE3 H 1 1.74 0.01 . 1 . . . . 29 MET HE . 15421 1 207 . 1 1 29 29 MET HG2 H 1 2.23 0.01 . 1 . . . . 29 MET HG2 . 15421 1 208 . 1 1 29 29 MET HG3 H 1 2.15 0.01 . 1 . . . . 29 MET HG3 . 15421 1 209 . 1 1 29 29 MET N N 15 128.92 0.1 . 1 . . . . 29 MET N . 15421 1 210 . 1 1 30 30 ASN H H 1 9.44 0.01 . 1 . . . . 30 ASN H . 15421 1 211 . 1 1 30 30 ASN HA H 1 4.34 0.01 . 1 . . . . 30 ASN HA . 15421 1 212 . 1 1 30 30 ASN HB2 H 1 3.06 0.01 . 1 . . . . 30 ASN HB2 . 15421 1 213 . 1 1 30 30 ASN HB3 H 1 2.77 0.01 . 1 . . . . 30 ASN HB3 . 15421 1 214 . 1 1 30 30 ASN HD21 H 1 7.59 0.01 . 1 . . . . 30 ASN HD21 . 15421 1 215 . 1 1 30 30 ASN HD22 H 1 6.92 0.01 . 1 . . . . 30 ASN HD22 . 15421 1 216 . 1 1 30 30 ASN N N 15 124.44 0.1 . 1 . . . . 30 ASN N . 15421 1 217 . 1 1 30 30 ASN ND2 N 15 112.24 0.1 . 1 . . . . 30 ASN ND2 . 15421 1 218 . 1 1 31 31 ARG H H 1 8.58 0.01 . 1 . . . . 31 ARG H . 15421 1 219 . 1 1 31 31 ARG HA H 1 4.1 0.01 . 1 . . . . 31 ARG HA . 15421 1 220 . 1 1 31 31 ARG HB2 H 1 2.34 0.01 . 1 . . . . 31 ARG HB2 . 15421 1 221 . 1 1 31 31 ARG HB3 H 1 2.21 0.01 . 1 . . . . 31 ARG HB3 . 15421 1 222 . 1 1 31 31 ARG HD2 H 1 3.28 0.01 . 2 . . . . 31 ARG HD2 . 15421 1 223 . 1 1 31 31 ARG HD3 H 1 3.28 0.01 . 2 . . . . 31 ARG HD3 . 15421 1 224 . 1 1 31 31 ARG HE H 1 7.14 0.01 . 1 . . . . 31 ARG HE . 15421 1 225 . 1 1 31 31 ARG HG2 H 1 1.66 0.01 . 2 . . . . 31 ARG HG2 . 15421 1 226 . 1 1 31 31 ARG HG3 H 1 1.66 0.01 . 2 . . . . 31 ARG HG3 . 15421 1 227 . 1 1 31 31 ARG N N 15 106.04 0.1 . 1 . . . . 31 ARG N . 15421 1 228 . 1 1 32 32 LYS H H 1 7.84 0.01 . 1 . . . . 32 LYS H . 15421 1 229 . 1 1 32 32 LYS HA H 1 5.32 0.01 . 1 . . . . 32 LYS HA . 15421 1 230 . 1 1 32 32 LYS HB2 H 1 1.96 0.01 . 1 . . . . 32 LYS HB2 . 15421 1 231 . 1 1 32 32 LYS HB3 H 1 1.86 0.01 . 1 . . . . 32 LYS HB3 . 15421 1 232 . 1 1 32 32 LYS HD2 H 1 1.65 0.01 . 2 . . . . 32 LYS HD2 . 15421 1 233 . 1 1 32 32 LYS HD3 H 1 1.65 0.01 . 2 . . . . 32 LYS HD3 . 15421 1 234 . 1 1 32 32 LYS HE2 H 1 3.04 0.01 . 2 . . . . 32 LYS HE2 . 15421 1 235 . 1 1 32 32 LYS HE3 H 1 3.04 0.01 . 2 . . . . 32 LYS HE3 . 15421 1 236 . 1 1 32 32 LYS HG2 H 1 1.6 0.01 . 1 . . . . 32 LYS HG2 . 15421 1 237 . 1 1 32 32 LYS HG3 H 1 1.55 0.01 . 1 . . . . 32 LYS HG3 . 15421 1 238 . 1 1 32 32 LYS N N 15 118.97 0.1 . 1 . . . . 32 LYS N . 15421 1 239 . 1 1 33 33 CYS H H 1 8.61 0.01 . 1 . . . . 33 CYS H . 15421 1 240 . 1 1 33 33 CYS HA H 1 5.09 0.01 . 1 . . . . 33 CYS HA . 15421 1 241 . 1 1 33 33 CYS HB2 H 1 2.68 0.01 . 1 . . . . 33 CYS HB2 . 15421 1 242 . 1 1 33 33 CYS HB3 H 1 2.56 0.01 . 1 . . . . 33 CYS HB3 . 15421 1 243 . 1 1 33 33 CYS N N 15 121.46 0.1 . 1 . . . . 33 CYS N . 15421 1 244 . 1 1 34 34 HIS H H 1 9.49 0.01 . 1 . . . . 34 HIS H . 15421 1 245 . 1 1 34 34 HIS HA H 1 5.21 0.01 . 1 . . . . 34 HIS HA . 15421 1 246 . 1 1 34 34 HIS HB2 H 1 3.13 0.01 . 1 . . . . 34 HIS HB2 . 15421 1 247 . 1 1 34 34 HIS HB3 H 1 3.02 0.01 . 1 . . . . 34 HIS HB3 . 15421 1 248 . 1 1 34 34 HIS HD1 H 1 7.31 0.01 . 1 . . . . 34 HIS HD1 . 15421 1 249 . 1 1 34 34 HIS HE1 H 1 8.66 0.01 . 1 . . . . 34 HIS HE1 . 15421 1 250 . 1 1 34 34 HIS N N 15 120.46 0.1 . 1 . . . . 34 HIS N . 15421 1 251 . 1 1 35 35 CYS H H 1 9.18 0.01 . 1 . . . . 35 CYS H . 15421 1 252 . 1 1 35 35 CYS HA H 1 5.33 0.01 . 1 . . . . 35 CYS HA . 15421 1 253 . 1 1 35 35 CYS HB2 H 1 3.13 0.01 . 1 . . . . 35 CYS HB2 . 15421 1 254 . 1 1 35 35 CYS HB3 H 1 2.74 0.01 . 1 . . . . 35 CYS HB3 . 15421 1 255 . 1 1 35 35 CYS N N 15 120.46 0.1 . 1 . . . . 35 CYS N . 15421 1 256 . 1 1 36 36 THR H H 1 8.8 0.01 . 1 . . . . 36 THR H . 15421 1 257 . 1 1 36 36 THR HA H 1 4.98 0.01 . 1 . . . . 36 THR HA . 15421 1 258 . 1 1 36 36 THR HB H 1 3.96 0.01 . 1 . . . . 36 THR HB . 15421 1 259 . 1 1 36 36 THR HG21 H 1 1.4 0.01 . 1 . . . . 36 THR HG1 . 15421 1 260 . 1 1 36 36 THR HG22 H 1 1.4 0.01 . 1 . . . . 36 THR HG1 . 15421 1 261 . 1 1 36 36 THR HG23 H 1 1.4 0.01 . 1 . . . . 36 THR HG1 . 15421 1 262 . 1 1 36 36 THR N N 15 117.98 0.1 . 1 . . . . 36 THR N . 15421 1 263 . 1 1 37 37 PRO HA H 1 4.47 0.01 . 1 . . . . 37 PRO HA . 15421 1 264 . 1 1 37 37 PRO HB2 H 1 2.4 0.01 . 1 . . . . 37 PRO HB2 . 15421 1 265 . 1 1 37 37 PRO HB3 H 1 2.08 0.01 . 1 . . . . 37 PRO HB3 . 15421 1 266 . 1 1 37 37 PRO HD2 H 1 3.97 0.01 . 2 . . . . 37 PRO HD2 . 15421 1 267 . 1 1 37 37 PRO HD3 H 1 3.97 0.01 . 2 . . . . 37 PRO HD3 . 15421 1 268 . 1 1 37 37 PRO HG2 H 1 2.16 0.01 . 1 . . . . 37 PRO HG2 . 15421 1 269 . 1 1 37 37 PRO HG3 H 1 2.04 0.01 . 1 . . . . 37 PRO HG3 . 15421 1 270 . 1 1 38 38 LYS H H 1 8.29 0.01 . 1 . . . . 38 LYS H . 15421 1 271 . 1 1 38 38 LYS HA H 1 3.9 0.01 . 1 . . . . 38 LYS HA . 15421 1 272 . 1 1 38 38 LYS HB2 H 1 1.74 0.01 . 2 . . . . 38 LYS HB2 . 15421 1 273 . 1 1 38 38 LYS HB3 H 1 1.74 0.01 . 2 . . . . 38 LYS HB3 . 15421 1 274 . 1 1 38 38 LYS HD2 H 1 1.66 0.01 . 2 . . . . 38 LYS HD2 . 15421 1 275 . 1 1 38 38 LYS HD3 H 1 1.66 0.01 . 2 . . . . 38 LYS HD3 . 15421 1 276 . 1 1 38 38 LYS HG2 H 1 1.37 0.01 . 2 . . . . 38 LYS HG2 . 15421 1 277 . 1 1 38 38 LYS HG3 H 1 1.37 0.01 . 2 . . . . 38 LYS HG3 . 15421 1 278 . 1 1 38 38 LYS N N 15 124.94 0.1 . 1 . . . . 38 LYS N . 15421 1 stop_ save_