data_25205 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25205 _Entry.Title ; Solution structure of the analgesic sea anemone peptide APETx2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-07 _Entry.Accession_date 2014-09-07 _Entry.Last_release_date 2014-12-22 _Entry.Original_release_date 2014-12-22 _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 'NMR, 20 STRUCTURES' _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 Mehdi Mobli . . . 25205 2 Glenn King . F. . 25205 3 Johan Rosengren . K. . 25205 4 Jonas Jensen . E. . 25205 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' . 25205 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Toxin . 25205 'Sea anemone' . 25205 Disulfide-rich . 25205 Peptide . 25205 'Defensin fold' . 25205 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25205 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 25205 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-12-22 2014-09-07 original author . 25205 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6467 'Solution structure of APETx2' 25205 PDB 1WXN 'Solution structure of APETx2' 25205 PDB 2MUB 'BMRB Entry Tracking System' 25205 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25205 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25337890 _Citation.Full_citation . _Citation.Title 'Understanding the Molecular Basis of Toxin Promiscuity: The Analgesic Sea Anemone Peptide APETx2 Interacts with Acid-Sensing Ion Channel 3 and hERG Channels via Overlapping Pharmacophores' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 21 _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 9195 _Citation.Page_last 9203 _Citation.Year 2014 _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 Jonas Jensen . E. . 25205 1 2 Ben Cristofori-Armstrong . . . 25205 1 3 Raveendra Anangi . . . 25205 1 4 Johan Rosengren . K. . 25205 1 5 Carus Lau . . . 25205 1 6 Mehdi Mobli . . . 25205 1 7 Andreas Brust . . . 25205 1 8 Paul Alewood . F. . 25205 1 9 Glenn King . F. . 25205 1 10 Lachlan Rash . D. . 25205 1 stop_ save_ save_Solution_structure_of_APETx2 _Citation.Sf_category citations _Citation.Sf_framecode Solution_structure_of_APETx2 _Citation.Entry_ID 25205 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15987885 _Citation.Full_citation . _Citation.Title 'Solution structure of APETx2, a specific peptide inhibitor of ASIC3 proton-gated channels' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _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 2003 _Citation.Page_last 2010 _Citation.Year 2005 _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 Benjamin Chagot . . . 25205 2 2 Pierre Escoubas . . . 25205 2 3 Sylvie Diochot . . . 25205 2 4 Cedric Bernard . . . 25205 2 5 Michel Lazdunski . . . 25205 2 6 Herve Darbon . . . 25205 2 stop_ save_ save_APETx2_structure _Citation.Sf_category citations _Citation.Sf_framecode APETx2_structure _Citation.Entry_ID 25205 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15987885 _Citation.Full_citation . _Citation.Title 'Solution structure of APETx2, a specific peptide inhibitor of ASIC3 proton-gated channels' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 8 _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 2003 _Citation.Page_last 2010 _Citation.Year 2005 _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 B. Chagot . . . 25205 3 2 P. Escoubas . . . 25205 3 3 S. Diochot . . . 25205 3 4 C. Bernard . . . 25205 3 5 M. Lazdunski . . . 25205 3 6 H. Darbon . . . 25205 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25205 _Assembly.ID 1 _Assembly.Name 'analgesic sea anemone peptide APETx2' _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 entity 1 $APETx2 A . yes native no no . . . 25205 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_APETx2 _Entity.Sf_category entity _Entity.Sf_framecode APETx2 _Entity.Entry_ID 25205 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name APETx2 _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 ; GTACSCGNSKGIYWFYRPSC PTDRGYTGSCRYFLGTCCTP AD ; _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 42 _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 4571.133 _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 1WXN . "Solution Structure Of Apetx2, A Specific Peptide Inhibitor Of Asic3 Proton-Gated Channels" . . . . . 100.00 42 100.00 100.00 1.54e-20 . . . . 25205 1 2 no SP P61542 . "RecName: Full=Pi-actitoxin-Ael2b; Short=Pi-AITX-Ael2b; AltName: Full=Toxin APETx2" . . . . . 100.00 42 100.00 100.00 1.54e-20 . . . . 25205 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 1 GLY . 25205 1 2 2 THR . 25205 1 3 3 ALA . 25205 1 4 4 CYS . 25205 1 5 5 SER . 25205 1 6 6 CYS . 25205 1 7 7 GLY . 25205 1 8 8 ASN . 25205 1 9 9 SER . 25205 1 10 10 LYS . 25205 1 11 11 GLY . 25205 1 12 12 ILE . 25205 1 13 13 TYR . 25205 1 14 14 TRP . 25205 1 15 15 PHE . 25205 1 16 16 TYR . 25205 1 17 17 ARG . 25205 1 18 18 PRO . 25205 1 19 19 SER . 25205 1 20 20 CYS . 25205 1 21 21 PRO . 25205 1 22 22 THR . 25205 1 23 23 ASP . 25205 1 24 24 ARG . 25205 1 25 25 GLY . 25205 1 26 26 TYR . 25205 1 27 27 THR . 25205 1 28 28 GLY . 25205 1 29 29 SER . 25205 1 30 30 CYS . 25205 1 31 31 ARG . 25205 1 32 32 TYR . 25205 1 33 33 PHE . 25205 1 34 34 LEU . 25205 1 35 35 GLY . 25205 1 36 36 THR . 25205 1 37 37 CYS . 25205 1 38 38 CYS . 25205 1 39 39 THR . 25205 1 40 40 PRO . 25205 1 41 41 ALA . 25205 1 42 42 ASP . 25205 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 25205 1 . THR 2 2 25205 1 . ALA 3 3 25205 1 . CYS 4 4 25205 1 . SER 5 5 25205 1 . CYS 6 6 25205 1 . GLY 7 7 25205 1 . ASN 8 8 25205 1 . SER 9 9 25205 1 . LYS 10 10 25205 1 . GLY 11 11 25205 1 . ILE 12 12 25205 1 . TYR 13 13 25205 1 . TRP 14 14 25205 1 . PHE 15 15 25205 1 . TYR 16 16 25205 1 . ARG 17 17 25205 1 . PRO 18 18 25205 1 . SER 19 19 25205 1 . CYS 20 20 25205 1 . PRO 21 21 25205 1 . THR 22 22 25205 1 . ASP 23 23 25205 1 . ARG 24 24 25205 1 . GLY 25 25 25205 1 . TYR 26 26 25205 1 . THR 27 27 25205 1 . GLY 28 28 25205 1 . SER 29 29 25205 1 . CYS 30 30 25205 1 . ARG 31 31 25205 1 . TYR 32 32 25205 1 . PHE 33 33 25205 1 . LEU 34 34 25205 1 . GLY 35 35 25205 1 . THR 36 36 25205 1 . CYS 37 37 25205 1 . CYS 38 38 25205 1 . THR 39 39 25205 1 . PRO 40 40 25205 1 . ALA 41 41 25205 1 . ASP 42 42 25205 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 25205 _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 $APETx2 . 6110 organism . 'Anthopleura elegantissima' 'clonal anemone' . . Eukaryota Metazoa Anthopleura elegantissima . . . . . . . . . . . . . . . . . . . . . 25205 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 25205 _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 $APETx2 . 'chemical synthesis' 'Not Applicable' . . . . . . . . . . . . . . . . . . . . . . . . . 'See Jensen et al. (2009) Chemical synthesis and folding of APETx2, a potent and selective inhibitor of acid sensing ion channel. Toxicon 54, 56-61' . . 25205 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25205 _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 APETx2 'natural abundance' . . 1 $APETx2 . . 300 . . uM . . . . 25205 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25205 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25205 1 4 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 25205 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 25205 _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 temperature 298 . K 25205 1 pH 6 . pH 25205 1 pressure 1 . atm 25205 1 'ionic strength' 20 . mM 25205 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25205 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25205 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25205 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25205 _Software.ID 2 _Software.Name TALOS _Software.Version + _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25205 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25205 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25205 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25205 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25205 3 collection 25205 3 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 25205 _Software.ID 4 _Software.Name Rowland_NMR_Toolkit _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'J. C. Hoch & A. S. Stern' . . 25205 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25205 4 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 25205 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with Cryoprobe' _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 25205 _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 'Equipped with Cryoprobe' . . 25205 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 25205 _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 . . . . . . . . . . . . . . . . 25205 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25205 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25205 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25205 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25205 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 25205 _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 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 25205 1 C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 25205 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 25205 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 25205 _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 0.2 _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 'Spectral resolution' _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' . . . 25205 1 2 '2D 1H-13C HSQC' . . . 25205 1 4 '2D 1H-1H NOESY' . . . 25205 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 2 2 THR H H 1 8.287 0.020 . 1 . . . A 2 THR H . 25205 1 2 . 1 1 2 2 THR HA H 1 4.386 0.020 . 1 . . . A 2 THR HA . 25205 1 3 . 1 1 2 2 THR HB H 1 4.202 0.020 . 1 . . . A 2 THR HB . 25205 1 4 . 1 1 2 2 THR HG21 H 1 1.324 0.020 . 1 . . . A 2 THR HG21 . 25205 1 5 . 1 1 2 2 THR HG22 H 1 1.324 0.020 . 1 . . . A 2 THR HG22 . 25205 1 6 . 1 1 2 2 THR HG23 H 1 1.324 0.020 . 1 . . . A 2 THR HG23 . 25205 1 7 . 1 1 3 3 ALA H H 1 8.466 0.020 . 1 . . . A 3 ALA H . 25205 1 8 . 1 1 3 3 ALA HA H 1 4.548 0.020 . 1 . . . A 3 ALA HA . 25205 1 9 . 1 1 3 3 ALA HB1 H 1 1.449 0.020 . 1 . . . A 3 ALA HB1 . 25205 1 10 . 1 1 3 3 ALA HB2 H 1 1.449 0.020 . 1 . . . A 3 ALA HB2 . 25205 1 11 . 1 1 3 3 ALA HB3 H 1 1.449 0.020 . 1 . . . A 3 ALA HB3 . 25205 1 12 . 1 1 4 4 CYS H H 1 7.772 0.020 . 1 . . . A 4 CYS H . 25205 1 13 . 1 1 4 4 CYS HA H 1 4.541 0.020 . 1 . . . A 4 CYS HA . 25205 1 14 . 1 1 4 4 CYS HB2 H 1 1.594 0.020 . 2 . . . A 4 CYS HB2 . 25205 1 15 . 1 1 4 4 CYS HB3 H 1 2.493 0.020 . 2 . . . A 4 CYS HB3 . 25205 1 16 . 1 1 5 5 SER H H 1 7.268 0.020 . 1 . . . A 5 SER H . 25205 1 17 . 1 1 5 5 SER HA H 1 4.936 0.020 . 1 . . . A 5 SER HA . 25205 1 18 . 1 1 5 5 SER HB2 H 1 3.557 0.020 . 2 . . . A 5 SER HB2 . 25205 1 19 . 1 1 5 5 SER HB3 H 1 3.681 0.020 . 2 . . . A 5 SER HB3 . 25205 1 20 . 1 1 6 6 CYS H H 1 8.318 0.020 . 1 . . . A 6 CYS H . 25205 1 21 . 1 1 6 6 CYS HA H 1 4.892 0.020 . 1 . . . A 6 CYS HA . 25205 1 22 . 1 1 6 6 CYS HB2 H 1 2.544 0.020 . 2 . . . A 6 CYS HB2 . 25205 1 23 . 1 1 6 6 CYS HB3 H 1 3.145 0.020 . 2 . . . A 6 CYS HB3 . 25205 1 24 . 1 1 7 7 GLY H H 1 9.043 0.020 . 1 . . . A 7 GLY H . 25205 1 25 . 1 1 7 7 GLY HA2 H 1 3.642 0.020 . 2 . . . A 7 GLY HA2 . 25205 1 26 . 1 1 7 7 GLY HA3 H 1 3.968 0.020 . 2 . . . A 7 GLY HA3 . 25205 1 27 . 1 1 8 8 ASN H H 1 8.919 0.020 . 1 . . . A 8 ASN H . 25205 1 28 . 1 1 8 8 ASN HA H 1 4.742 0.020 . 1 . . . A 8 ASN HA . 25205 1 29 . 1 1 8 8 ASN HB2 H 1 2.932 0.020 . 2 . . . A 8 ASN HB2 . 25205 1 30 . 1 1 8 8 ASN HB3 H 1 2.770 0.020 . 2 . . . A 8 ASN HB3 . 25205 1 31 . 1 1 8 8 ASN HD21 H 1 7.595 0.020 . 2 . . . A 8 ASN HD21 . 25205 1 32 . 1 1 8 8 ASN HD22 H 1 6.928 0.020 . 2 . . . A 8 ASN HD22 . 25205 1 33 . 1 1 9 9 SER H H 1 7.987 0.020 . 1 . . . A 9 SER H . 25205 1 34 . 1 1 9 9 SER HA H 1 4.597 0.020 . 1 . . . A 9 SER HA . 25205 1 35 . 1 1 9 9 SER HB2 H 1 3.767 0.020 . 2 . . . A 9 SER HB2 . 25205 1 36 . 1 1 9 9 SER HB3 H 1 3.892 0.020 . 2 . . . A 9 SER HB3 . 25205 1 37 . 1 1 10 10 LYS H H 1 8.620 0.020 . 1 . . . A 10 LYS H . 25205 1 38 . 1 1 10 10 LYS HA H 1 4.348 0.020 . 1 . . . A 10 LYS HA . 25205 1 39 . 1 1 10 10 LYS HB2 H 1 1.978 0.020 . 2 . . . A 10 LYS HB2 . 25205 1 40 . 1 1 10 10 LYS HB3 H 1 1.849 0.020 . 2 . . . A 10 LYS HB3 . 25205 1 41 . 1 1 10 10 LYS HG2 H 1 1.599 0.020 . 2 . . . A 10 LYS HG2 . 25205 1 42 . 1 1 10 10 LYS HG3 H 1 1.492 0.020 . 2 . . . A 10 LYS HG3 . 25205 1 43 . 1 1 10 10 LYS HD2 H 1 1.693 0.020 . 2 . . . A 10 LYS HD2 . 25205 1 44 . 1 1 10 10 LYS HD3 H 1 1.693 0.020 . 2 . . . A 10 LYS HD3 . 25205 1 45 . 1 1 10 10 LYS HE2 H 1 2.984 0.020 . 2 . . . A 10 LYS HE2 . 25205 1 46 . 1 1 10 10 LYS HE3 H 1 2.984 0.020 . 2 . . . A 10 LYS HE3 . 25205 1 47 . 1 1 11 11 GLY H H 1 8.420 0.020 . 1 . . . A 11 GLY H . 25205 1 48 . 1 1 11 11 GLY HA2 H 1 4.594 0.020 . 2 . . . A 11 GLY HA2 . 25205 1 49 . 1 1 11 11 GLY HA3 H 1 3.421 0.020 . 2 . . . A 11 GLY HA3 . 25205 1 50 . 1 1 12 12 ILE H H 1 8.740 0.020 . 1 . . . A 12 ILE H . 25205 1 51 . 1 1 12 12 ILE HA H 1 4.726 0.020 . 1 . . . A 12 ILE HA . 25205 1 52 . 1 1 12 12 ILE HB H 1 1.919 0.020 . 1 . . . A 12 ILE HB . 25205 1 53 . 1 1 12 12 ILE HG12 H 1 1.452 0.020 . 2 . . . A 12 ILE HG12 . 25205 1 54 . 1 1 12 12 ILE HG13 H 1 1.846 0.020 . 2 . . . A 12 ILE HG13 . 25205 1 55 . 1 1 12 12 ILE HG21 H 1 0.727 0.020 . 1 . . . A 12 ILE HG21 . 25205 1 56 . 1 1 12 12 ILE HG22 H 1 0.727 0.020 . 1 . . . A 12 ILE HG22 . 25205 1 57 . 1 1 12 12 ILE HG23 H 1 0.727 0.020 . 1 . . . A 12 ILE HG23 . 25205 1 58 . 1 1 12 12 ILE HD11 H 1 0.807 0.020 . 1 . . . A 12 ILE HD11 . 25205 1 59 . 1 1 12 12 ILE HD12 H 1 0.807 0.020 . 1 . . . A 12 ILE HD12 . 25205 1 60 . 1 1 12 12 ILE HD13 H 1 0.807 0.020 . 1 . . . A 12 ILE HD13 . 25205 1 61 . 1 1 13 13 TYR H H 1 8.682 0.020 . 1 . . . A 13 TYR H . 25205 1 62 . 1 1 13 13 TYR HA H 1 4.754 0.020 . 1 . . . A 13 TYR HA . 25205 1 63 . 1 1 13 13 TYR HB2 H 1 2.237 0.020 . 2 . . . A 13 TYR HB2 . 25205 1 64 . 1 1 13 13 TYR HB3 H 1 2.678 0.020 . 2 . . . A 13 TYR HB3 . 25205 1 65 . 1 1 13 13 TYR HD1 H 1 6.684 0.020 . 3 . . . A 13 TYR HD1 . 25205 1 66 . 1 1 13 13 TYR HD2 H 1 6.684 0.020 . 3 . . . A 13 TYR HD2 . 25205 1 67 . 1 1 13 13 TYR HE1 H 1 7.023 0.020 . 3 . . . A 13 TYR HE1 . 25205 1 68 . 1 1 13 13 TYR HE2 H 1 7.023 0.020 . 3 . . . A 13 TYR HE2 . 25205 1 69 . 1 1 14 14 TRP H H 1 9.276 0.020 . 1 . . . A 14 TRP H . 25205 1 70 . 1 1 14 14 TRP HA H 1 4.278 0.020 . 1 . . . A 14 TRP HA . 25205 1 71 . 1 1 14 14 TRP HB2 H 1 2.981 0.020 . 2 . . . A 14 TRP HB2 . 25205 1 72 . 1 1 14 14 TRP HB3 H 1 3.051 0.020 . 2 . . . A 14 TRP HB3 . 25205 1 73 . 1 1 14 14 TRP HD1 H 1 7.042 0.020 . 1 . . . A 14 TRP HD1 . 25205 1 74 . 1 1 14 14 TRP HE1 H 1 9.659 0.020 . 1 . . . A 14 TRP HE1 . 25205 1 75 . 1 1 14 14 TRP HE3 H 1 7.736 0.020 . 1 . . . A 14 TRP HE3 . 25205 1 76 . 1 1 14 14 TRP HZ2 H 1 7.669 0.020 . 1 . . . A 14 TRP HZ2 . 25205 1 77 . 1 1 14 14 TRP HZ3 H 1 7.242 0.020 . 1 . . . A 14 TRP HZ3 . 25205 1 78 . 1 1 14 14 TRP HH2 H 1 7.289 0.020 . 1 . . . A 14 TRP HH2 . 25205 1 79 . 1 1 15 15 PHE H H 1 7.794 0.020 . 1 . . . A 15 PHE H . 25205 1 80 . 1 1 15 15 PHE HA H 1 3.836 0.020 . 1 . . . A 15 PHE HA . 25205 1 81 . 1 1 15 15 PHE HB2 H 1 2.765 0.020 . 2 . . . A 15 PHE HB2 . 25205 1 82 . 1 1 15 15 PHE HB3 H 1 2.452 0.020 . 2 . . . A 15 PHE HB3 . 25205 1 83 . 1 1 15 15 PHE HD1 H 1 6.955 0.020 . 3 . . . A 15 PHE HD1 . 25205 1 84 . 1 1 15 15 PHE HD2 H 1 6.955 0.020 . 3 . . . A 15 PHE HD2 . 25205 1 85 . 1 1 15 15 PHE HE1 H 1 7.126 0.020 . 3 . . . A 15 PHE HE1 . 25205 1 86 . 1 1 15 15 PHE HE2 H 1 7.126 0.020 . 3 . . . A 15 PHE HE2 . 25205 1 87 . 1 1 16 16 TYR H H 1 8.599 0.020 . 1 . . . A 16 TYR H . 25205 1 88 . 1 1 16 16 TYR HA H 1 4.244 0.020 . 1 . . . A 16 TYR HA . 25205 1 89 . 1 1 16 16 TYR HB2 H 1 3.288 0.020 . 2 . . . A 16 TYR HB2 . 25205 1 90 . 1 1 16 16 TYR HB3 H 1 2.767 0.020 . 2 . . . A 16 TYR HB3 . 25205 1 91 . 1 1 16 16 TYR HD1 H 1 7.037 0.020 . 3 . . . A 16 TYR HD1 . 25205 1 92 . 1 1 16 16 TYR HD2 H 1 7.037 0.020 . 3 . . . A 16 TYR HD2 . 25205 1 93 . 1 1 16 16 TYR HE1 H 1 6.819 0.020 . 3 . . . A 16 TYR HE1 . 25205 1 94 . 1 1 16 16 TYR HE2 H 1 6.819 0.020 . 3 . . . A 16 TYR HE2 . 25205 1 95 . 1 1 17 17 ARG H H 1 7.355 0.020 . 1 . . . A 17 ARG H . 25205 1 96 . 1 1 17 17 ARG HA H 1 5.002 0.020 . 1 . . . A 17 ARG HA . 25205 1 97 . 1 1 17 17 ARG HB2 H 1 2.068 0.020 . 2 . . . A 17 ARG HB2 . 25205 1 98 . 1 1 17 17 ARG HB3 H 1 1.854 0.020 . 2 . . . A 17 ARG HB3 . 25205 1 99 . 1 1 17 17 ARG HG2 H 1 1.811 0.020 . 2 . . . A 17 ARG HG2 . 25205 1 100 . 1 1 17 17 ARG HG3 H 1 1.811 0.020 . 2 . . . A 17 ARG HG3 . 25205 1 101 . 1 1 17 17 ARG HD2 H 1 3.383 0.020 . 2 . . . A 17 ARG HD2 . 25205 1 102 . 1 1 17 17 ARG HD3 H 1 3.253 0.020 . 2 . . . A 17 ARG HD3 . 25205 1 103 . 1 1 17 17 ARG HE H 1 7.228 0.020 . 1 . . . A 17 ARG HE . 25205 1 104 . 1 1 18 18 PRO HA H 1 4.424 0.020 . 1 . . . A 18 PRO HA . 25205 1 105 . 1 1 18 18 PRO HB2 H 1 2.117 0.020 . 2 . . . A 18 PRO HB2 . 25205 1 106 . 1 1 18 18 PRO HB3 H 1 2.063 0.020 . 2 . . . A 18 PRO HB3 . 25205 1 107 . 1 1 18 18 PRO HG2 H 1 1.909 0.020 . 2 . . . A 18 PRO HG2 . 25205 1 108 . 1 1 18 18 PRO HG3 H 1 2.053 0.020 . 2 . . . A 18 PRO HG3 . 25205 1 109 . 1 1 18 18 PRO HD2 H 1 3.888 0.020 . 2 . . . A 18 PRO HD2 . 25205 1 110 . 1 1 18 18 PRO HD3 H 1 3.789 0.020 . 2 . . . A 18 PRO HD3 . 25205 1 111 . 1 1 19 19 SER H H 1 7.154 0.020 . 1 . . . A 19 SER H . 25205 1 112 . 1 1 19 19 SER HA H 1 4.489 0.020 . 1 . . . A 19 SER HA . 25205 1 113 . 1 1 19 19 SER HB2 H 1 3.752 0.020 . 2 . . . A 19 SER HB2 . 25205 1 114 . 1 1 19 19 SER HB3 H 1 3.752 0.020 . 2 . . . A 19 SER HB3 . 25205 1 115 . 1 1 20 20 CYS H H 1 8.697 0.020 . 1 . . . A 20 CYS H . 25205 1 116 . 1 1 20 20 CYS HA H 1 4.088 0.020 . 1 . . . A 20 CYS HA . 25205 1 117 . 1 1 20 20 CYS HB2 H 1 2.778 0.020 . 2 . . . A 20 CYS HB2 . 25205 1 118 . 1 1 20 20 CYS HB3 H 1 2.827 0.020 . 2 . . . A 20 CYS HB3 . 25205 1 119 . 1 1 21 21 PRO HA H 1 4.349 0.020 . 1 . . . A 21 PRO HA . 25205 1 120 . 1 1 21 21 PRO HB2 H 1 2.111 0.020 . 2 . . . A 21 PRO HB2 . 25205 1 121 . 1 1 21 21 PRO HB3 H 1 1.595 0.020 . 2 . . . A 21 PRO HB3 . 25205 1 122 . 1 1 21 21 PRO HG2 H 1 0.722 0.020 . 2 . . . A 21 PRO HG2 . 25205 1 123 . 1 1 21 21 PRO HG3 H 1 0.812 0.020 . 2 . . . A 21 PRO HG3 . 25205 1 124 . 1 1 21 21 PRO HD2 H 1 2.763 0.020 . 2 . . . A 21 PRO HD2 . 25205 1 125 . 1 1 21 21 PRO HD3 H 1 2.492 0.020 . 2 . . . A 21 PRO HD3 . 25205 1 126 . 1 1 22 22 THR H H 1 8.515 0.020 . 1 . . . A 22 THR H . 25205 1 127 . 1 1 22 22 THR HA H 1 4.215 0.020 . 1 . . . A 22 THR HA . 25205 1 128 . 1 1 22 22 THR HB H 1 4.490 0.020 . 1 . . . A 22 THR HB . 25205 1 129 . 1 1 22 22 THR HG21 H 1 1.177 0.020 . 1 . . . A 22 THR HG21 . 25205 1 130 . 1 1 22 22 THR HG22 H 1 1.177 0.020 . 1 . . . A 22 THR HG22 . 25205 1 131 . 1 1 22 22 THR HG23 H 1 1.177 0.020 . 1 . . . A 22 THR HG23 . 25205 1 132 . 1 1 23 23 ASP H H 1 8.576 0.020 . 1 . . . A 23 ASP H . 25205 1 133 . 1 1 23 23 ASP HA H 1 4.649 0.020 . 1 . . . A 23 ASP HA . 25205 1 134 . 1 1 23 23 ASP HB2 H 1 2.945 0.020 . 2 . . . A 23 ASP HB2 . 25205 1 135 . 1 1 23 23 ASP HB3 H 1 2.518 0.020 . 2 . . . A 23 ASP HB3 . 25205 1 136 . 1 1 24 24 ARG H H 1 8.134 0.020 . 1 . . . A 24 ARG H . 25205 1 137 . 1 1 24 24 ARG HA H 1 4.379 0.020 . 1 . . . A 24 ARG HA . 25205 1 138 . 1 1 24 24 ARG HB2 H 1 1.567 0.020 . 2 . . . A 24 ARG HB2 . 25205 1 139 . 1 1 24 24 ARG HB3 H 1 0.724 0.020 . 2 . . . A 24 ARG HB3 . 25205 1 140 . 1 1 24 24 ARG HG2 H 1 1.313 0.020 . 2 . . . A 24 ARG HG2 . 25205 1 141 . 1 1 24 24 ARG HG3 H 1 1.441 0.020 . 2 . . . A 24 ARG HG3 . 25205 1 142 . 1 1 24 24 ARG HD2 H 1 3.215 0.020 . 2 . . . A 24 ARG HD2 . 25205 1 143 . 1 1 24 24 ARG HD3 H 1 3.189 0.020 . 2 . . . A 24 ARG HD3 . 25205 1 144 . 1 1 24 24 ARG HE H 1 7.929 0.020 . 1 . . . A 24 ARG HE . 25205 1 145 . 1 1 25 25 GLY H H 1 8.262 0.020 . 1 . . . A 25 GLY H . 25205 1 146 . 1 1 25 25 GLY HA2 H 1 3.604 0.020 . 2 . . . A 25 GLY HA2 . 25205 1 147 . 1 1 25 25 GLY HA3 H 1 3.786 0.020 . 2 . . . A 25 GLY HA3 . 25205 1 148 . 1 1 26 26 TYR H H 1 7.786 0.020 . 1 . . . A 26 TYR H . 25205 1 149 . 1 1 26 26 TYR HA H 1 4.835 0.020 . 1 . . . A 26 TYR HA . 25205 1 150 . 1 1 26 26 TYR HB2 H 1 2.754 0.020 . 2 . . . A 26 TYR HB2 . 25205 1 151 . 1 1 26 26 TYR HB3 H 1 3.380 0.020 . 2 . . . A 26 TYR HB3 . 25205 1 152 . 1 1 26 26 TYR HD1 H 1 7.105 0.020 . 3 . . . A 26 TYR HD1 . 25205 1 153 . 1 1 26 26 TYR HD2 H 1 7.105 0.020 . 3 . . . A 26 TYR HD2 . 25205 1 154 . 1 1 26 26 TYR HE1 H 1 6.682 0.020 . 3 . . . A 26 TYR HE1 . 25205 1 155 . 1 1 26 26 TYR HE2 H 1 6.682 0.020 . 3 . . . A 26 TYR HE2 . 25205 1 156 . 1 1 27 27 THR H H 1 9.713 0.020 . 1 . . . A 27 THR H . 25205 1 157 . 1 1 27 27 THR HA H 1 4.573 0.020 . 1 . . . A 27 THR HA . 25205 1 158 . 1 1 27 27 THR HB H 1 4.510 0.020 . 1 . . . A 27 THR HB . 25205 1 159 . 1 1 27 27 THR HG21 H 1 1.218 0.020 . 1 . . . A 27 THR HG21 . 25205 1 160 . 1 1 27 27 THR HG22 H 1 1.218 0.020 . 1 . . . A 27 THR HG22 . 25205 1 161 . 1 1 27 27 THR HG23 H 1 1.218 0.020 . 1 . . . A 27 THR HG23 . 25205 1 162 . 1 1 28 28 GLY H H 1 8.365 0.020 . 1 . . . A 28 GLY H . 25205 1 163 . 1 1 28 28 GLY HA2 H 1 4.474 0.020 . 2 . . . A 28 GLY HA2 . 25205 1 164 . 1 1 28 28 GLY HA3 H 1 3.690 0.020 . 2 . . . A 28 GLY HA3 . 25205 1 165 . 1 1 29 29 SER H H 1 8.085 0.020 . 1 . . . A 29 SER H . 25205 1 166 . 1 1 29 29 SER HA H 1 5.548 0.020 . 1 . . . A 29 SER HA . 25205 1 167 . 1 1 29 29 SER HB2 H 1 3.616 0.020 . 2 . . . A 29 SER HB2 . 25205 1 168 . 1 1 29 29 SER HB3 H 1 4.209 0.020 . 2 . . . A 29 SER HB3 . 25205 1 169 . 1 1 29 29 SER HG H 1 5.549 0.020 . 1 . . . A 29 SER HG . 25205 1 170 . 1 1 30 30 CYS H H 1 8.745 0.020 . 1 . . . A 30 CYS H . 25205 1 171 . 1 1 30 30 CYS HA H 1 4.944 0.020 . 1 . . . A 30 CYS HA . 25205 1 172 . 1 1 30 30 CYS HB2 H 1 3.427 0.020 . 2 . . . A 30 CYS HB2 . 25205 1 173 . 1 1 30 30 CYS HB3 H 1 3.139 0.020 . 2 . . . A 30 CYS HB3 . 25205 1 174 . 1 1 31 31 ARG H H 1 8.694 0.020 . 1 . . . A 31 ARG H . 25205 1 175 . 1 1 31 31 ARG HA H 1 4.448 0.020 . 1 . . . A 31 ARG HA . 25205 1 176 . 1 1 31 31 ARG HB2 H 1 1.752 0.020 . 2 . . . A 31 ARG HB2 . 25205 1 177 . 1 1 31 31 ARG HB3 H 1 1.729 0.020 . 2 . . . A 31 ARG HB3 . 25205 1 178 . 1 1 31 31 ARG HG2 H 1 1.787 0.020 . 2 . . . A 31 ARG HG2 . 25205 1 179 . 1 1 31 31 ARG HG3 H 1 1.650 0.020 . 2 . . . A 31 ARG HG3 . 25205 1 180 . 1 1 31 31 ARG HD2 H 1 3.209 0.020 . 2 . . . A 31 ARG HD2 . 25205 1 181 . 1 1 31 31 ARG HD3 H 1 3.209 0.020 . 2 . . . A 31 ARG HD3 . 25205 1 182 . 1 1 31 31 ARG HE H 1 7.130 0.020 . 1 . . . A 31 ARG HE . 25205 1 183 . 1 1 32 32 TYR H H 1 8.230 0.020 . 1 . . . A 32 TYR H . 25205 1 184 . 1 1 32 32 TYR HA H 1 4.486 0.020 . 1 . . . A 32 TYR HA . 25205 1 185 . 1 1 32 32 TYR HB2 H 1 2.657 0.020 . 2 . . . A 32 TYR HB2 . 25205 1 186 . 1 1 32 32 TYR HB3 H 1 2.820 0.020 . 2 . . . A 32 TYR HB3 . 25205 1 187 . 1 1 32 32 TYR HD1 H 1 6.766 0.020 . 3 . . . A 32 TYR HD1 . 25205 1 188 . 1 1 32 32 TYR HD2 H 1 6.766 0.020 . 3 . . . A 32 TYR HD2 . 25205 1 189 . 1 1 32 32 TYR HE1 H 1 6.688 0.020 . 3 . . . A 32 TYR HE1 . 25205 1 190 . 1 1 32 32 TYR HE2 H 1 6.688 0.020 . 3 . . . A 32 TYR HE2 . 25205 1 191 . 1 1 33 33 PHE H H 1 8.581 0.020 . 1 . . . A 33 PHE H . 25205 1 192 . 1 1 33 33 PHE HA H 1 4.038 0.020 . 1 . . . A 33 PHE HA . 25205 1 193 . 1 1 33 33 PHE HB2 H 1 2.989 0.020 . 2 . . . A 33 PHE HB2 . 25205 1 194 . 1 1 33 33 PHE HB3 H 1 3.032 0.020 . 2 . . . A 33 PHE HB3 . 25205 1 195 . 1 1 33 33 PHE HD1 H 1 6.827 0.020 . 3 . . . A 33 PHE HD1 . 25205 1 196 . 1 1 33 33 PHE HD2 H 1 6.827 0.020 . 3 . . . A 33 PHE HD2 . 25205 1 197 . 1 1 33 33 PHE HE1 H 1 7.215 0.020 . 3 . . . A 33 PHE HE1 . 25205 1 198 . 1 1 33 33 PHE HE2 H 1 7.215 0.020 . 3 . . . A 33 PHE HE2 . 25205 1 199 . 1 1 34 34 LEU H H 1 7.972 0.020 . 1 . . . A 34 LEU H . 25205 1 200 . 1 1 34 34 LEU HA H 1 4.523 0.020 . 1 . . . A 34 LEU HA . 25205 1 201 . 1 1 34 34 LEU HB2 H 1 1.742 0.020 . 2 . . . A 34 LEU HB2 . 25205 1 202 . 1 1 34 34 LEU HB3 H 1 1.787 0.020 . 2 . . . A 34 LEU HB3 . 25205 1 203 . 1 1 34 34 LEU HG H 1 1.382 0.020 . 1 . . . A 34 LEU HG . 25205 1 204 . 1 1 34 34 LEU HD11 H 1 0.952 0.020 . 2 . . . A 34 LEU HD11 . 25205 1 205 . 1 1 34 34 LEU HD12 H 1 0.952 0.020 . 2 . . . A 34 LEU HD12 . 25205 1 206 . 1 1 34 34 LEU HD13 H 1 0.952 0.020 . 2 . . . A 34 LEU HD13 . 25205 1 207 . 1 1 34 34 LEU HD21 H 1 0.840 0.020 . 2 . . . A 34 LEU HD21 . 25205 1 208 . 1 1 34 34 LEU HD22 H 1 0.840 0.020 . 2 . . . A 34 LEU HD22 . 25205 1 209 . 1 1 34 34 LEU HD23 H 1 0.840 0.020 . 2 . . . A 34 LEU HD23 . 25205 1 210 . 1 1 35 35 GLY H H 1 8.290 0.020 . 1 . . . A 35 GLY H . 25205 1 211 . 1 1 35 35 GLY HA2 H 1 4.347 0.020 . 2 . . . A 35 GLY HA2 . 25205 1 212 . 1 1 35 35 GLY HA3 H 1 4.347 0.020 . 2 . . . A 35 GLY HA3 . 25205 1 213 . 1 1 36 36 THR H H 1 8.408 0.020 . 1 . . . A 36 THR H . 25205 1 214 . 1 1 36 36 THR HA H 1 4.792 0.020 . 1 . . . A 36 THR HA . 25205 1 215 . 1 1 36 36 THR HB H 1 3.532 0.020 . 1 . . . A 36 THR HB . 25205 1 216 . 1 1 36 36 THR HG1 H 1 5.592 0.020 . 1 . . . A 36 THR HG1 . 25205 1 217 . 1 1 36 36 THR HG21 H 1 1.076 0.020 . 1 . . . A 36 THR HG21 . 25205 1 218 . 1 1 36 36 THR HG22 H 1 1.076 0.020 . 1 . . . A 36 THR HG22 . 25205 1 219 . 1 1 36 36 THR HG23 H 1 1.076 0.020 . 1 . . . A 36 THR HG23 . 25205 1 220 . 1 1 37 37 CYS H H 1 9.382 0.020 . 1 . . . A 37 CYS H . 25205 1 221 . 1 1 37 37 CYS HA H 1 5.070 0.020 . 1 . . . A 37 CYS HA . 25205 1 222 . 1 1 37 37 CYS HB2 H 1 2.143 0.020 . 2 . . . A 37 CYS HB2 . 25205 1 223 . 1 1 37 37 CYS HB3 H 1 3.342 0.020 . 2 . . . A 37 CYS HB3 . 25205 1 224 . 1 1 38 38 CYS H H 1 8.664 0.020 . 1 . . . A 38 CYS H . 25205 1 225 . 1 1 38 38 CYS HA H 1 4.626 0.020 . 1 . . . A 38 CYS HA . 25205 1 226 . 1 1 38 38 CYS HB2 H 1 2.051 0.020 . 2 . . . A 38 CYS HB2 . 25205 1 227 . 1 1 38 38 CYS HB3 H 1 1.143 0.020 . 2 . . . A 38 CYS HB3 . 25205 1 228 . 1 1 39 39 THR H H 1 8.337 0.020 . 1 . . . A 39 THR H . 25205 1 229 . 1 1 39 39 THR HA H 1 4.707 0.020 . 1 . . . A 39 THR HA . 25205 1 230 . 1 1 39 39 THR HB H 1 4.001 0.020 . 1 . . . A 39 THR HB . 25205 1 231 . 1 1 39 39 THR HG1 H 1 5.547 0.020 . 1 . . . A 39 THR HG1 . 25205 1 232 . 1 1 39 39 THR HG21 H 1 0.590 0.020 . 1 . . . A 39 THR HG21 . 25205 1 233 . 1 1 39 39 THR HG22 H 1 0.590 0.020 . 1 . . . A 39 THR HG22 . 25205 1 234 . 1 1 39 39 THR HG23 H 1 0.590 0.020 . 1 . . . A 39 THR HG23 . 25205 1 235 . 1 1 40 40 PRO HA H 1 4.947 0.020 . 1 . . . A 40 PRO HA . 25205 1 236 . 1 1 40 40 PRO HB2 H 1 2.523 0.020 . 2 . . . A 40 PRO HB2 . 25205 1 237 . 1 1 40 40 PRO HB3 H 1 2.295 0.020 . 2 . . . A 40 PRO HB3 . 25205 1 238 . 1 1 40 40 PRO HG2 H 1 2.024 0.020 . 2 . . . A 40 PRO HG2 . 25205 1 239 . 1 1 40 40 PRO HG3 H 1 1.971 0.020 . 2 . . . A 40 PRO HG3 . 25205 1 240 . 1 1 40 40 PRO HD2 H 1 4.048 0.020 . 2 . . . A 40 PRO HD2 . 25205 1 241 . 1 1 40 40 PRO HD3 H 1 3.926 0.020 . 2 . . . A 40 PRO HD3 . 25205 1 242 . 1 1 41 41 ALA H H 1 7.610 0.020 . 1 . . . A 41 ALA H . 25205 1 243 . 1 1 41 41 ALA HA H 1 4.209 0.020 . 1 . . . A 41 ALA HA . 25205 1 244 . 1 1 41 41 ALA HB1 H 1 1.276 0.020 . 1 . . . A 41 ALA HB1 . 25205 1 245 . 1 1 41 41 ALA HB2 H 1 1.276 0.020 . 1 . . . A 41 ALA HB2 . 25205 1 246 . 1 1 41 41 ALA HB3 H 1 1.276 0.020 . 1 . . . A 41 ALA HB3 . 25205 1 247 . 1 1 42 42 ASP H H 1 8.273 0.020 . 1 . . . A 42 ASP H . 25205 1 248 . 1 1 42 42 ASP HA H 1 4.387 0.020 . 1 . . . A 42 ASP HA . 25205 1 249 . 1 1 42 42 ASP HB2 H 1 2.708 0.020 . 2 . . . A 42 ASP HB2 . 25205 1 250 . 1 1 42 42 ASP HB3 H 1 2.708 0.020 . 2 . . . A 42 ASP HB3 . 25205 1 stop_ save_