data_16960 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16960 _Entry.Title ; Solution structure of GxTX-1E ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-27 _Entry.Accession_date 2010-05-27 _Entry.Last_release_date 2010-07-26 _Entry.Original_release_date 2010-07-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Seungkyu Lee . . . 16960 2 'Hyun Ho' Jung . . . 16960 3 'Ju Yeon' Lee . . . 16960 4 'Chul Won' Lee . . . 16960 5 'Jae Il' Kim . . . 16960 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DISULFIDE BOND' . 16960 GxTX-1E . 16960 'IONIC CHANNEL INHIBITOR' . 16960 KNOTTIN . 16960 'MEMBRANE PROTEIN INHIBITOR' . 16960 'MEMBRANE PROTEIN INHIBITOR GUANGXITOXIN-1E' . 16960 'POTASSIUM CHANNEL INHIBITOR' . 16960 SECRETED . 16960 TOXIN . 16960 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16960 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 206 16960 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 . . 2010-07-26 2010-05-27 original author . 16960 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2WH9 'BMRB Entry Tracking System' 16960 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 16960 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20509680 _Citation.Full_citation . _Citation.Title 'Solution structure of GxTX-1E, a high-affinity tarantula toxin interacting with voltage sensors in Kv2.1 potassium channels .' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 25 _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 5134 _Citation.Page_last 5142 _Citation.Year 2010 _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 Seungkyu Lee . . . 16960 1 2 Mirela Milescu . . . 16960 1 3 'Hyun Ho' Jung . . . 16960 1 4 'Ju Yeon' Lee . . . 16960 1 5 'Chan Hyung' Bae . . . 16960 1 6 'Chul Won' Lee . . . 16960 1 7 'Ha Hyung' Kim . . . 16960 1 8 Kenton Swartz . J. . 16960 1 9 'Jae Il' Kim . . . 16960 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 16960 _Assembly.ID 1 _Assembly.Name 'Solution structure of GxTX-1E' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 3948.66 _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 GxTX-1E 1 $GxTX-1E A . yes native no no . . . 16960 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 16032 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 16032 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 16032 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 11 11 HG . 11 CYS HG 16960 1 . . 1 1 CYS 24 24 HG . 24 CYS HG 16960 1 . . 1 1 CYS 4 4 HG . 4 CYS HG 16960 1 . . 1 1 CYS 19 19 HG . 19 CYS HG 16960 1 . . 1 1 CYS 18 18 HG . 18 CYS HG 16960 1 . . 1 1 CYS 31 31 HG . 31 CYS HG 16960 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GxTX-1E _Entity.Sf_category entity _Entity.Sf_framecode GxTX-1E _Entity.Entry_ID 16960 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GxTX-1E _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 ; EGECGGFWWKCGSGKPACCP KYVCSPKWGLCNFPMP ; _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 36 _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 3948.66 _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 2WH9 . "Solution Structure Of Gxtx-1e" . . . . . 100.00 36 100.00 100.00 9.27e-16 . . . . 16960 1 2 no GB ABY71685 . "cystine knot toxin [Chilobrachys guangxiensis]" . . . . . 100.00 63 97.22 100.00 1.10e-16 . . . . 16960 1 3 no GB ABY71686 . "cystine knot toxin [Chilobrachys guangxiensis]" . . . . . 100.00 63 97.22 100.00 1.03e-16 . . . . 16960 1 4 no SP B1P1D5 . "RecName: Full=Kappa-theraphotoxin-Cg3a; Short=Kappa-TRTX-Cg3a; AltName: Full=Jingzhaotoxin-4; Short=JZTX-4; Flags: Precursor" . . . . . 100.00 63 97.22 100.00 1.10e-16 . . . . 16960 1 5 no SP B1P1D6 . "RecName: Full=Kappa-theraphotoxin-Cg3a; Short=Kappa-TRTX-Cg3a; AltName: Full=Jingzhaotoxin-4.2; Short=JZTX-4.2; Flags: Precurso" . . . . . 100.00 63 97.22 100.00 1.03e-16 . . . . 16960 1 6 no SP P84835 . "RecName: Full=Kappa-theraphotoxin-Pg1a; Short=Kappa-TRTX-Pg1a; AltName: Full=Guangxitoxin-1E; Short=GxTx1E" . . . . . 100.00 36 100.00 100.00 9.27e-16 . . . . 16960 1 7 no SP P84836 . "RecName: Full=Kappa-theraphotoxin-Pg1b; Short=Kappa-TRTX-Pg1b; AltName: Full=Guangxitoxin-1D; Short=GxTX-1D" . . . . . 100.00 36 97.22 100.00 1.93e-15 . . . . 16960 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 . GLU . 16960 1 2 . GLY . 16960 1 3 . GLU . 16960 1 4 . CYS . 16960 1 5 . GLY . 16960 1 6 . GLY . 16960 1 7 . PHE . 16960 1 8 . TRP . 16960 1 9 . TRP . 16960 1 10 . LYS . 16960 1 11 . CYS . 16960 1 12 . GLY . 16960 1 13 . SER . 16960 1 14 . GLY . 16960 1 15 . LYS . 16960 1 16 . PRO . 16960 1 17 . ALA . 16960 1 18 . CYS . 16960 1 19 . CYS . 16960 1 20 . PRO . 16960 1 21 . LYS . 16960 1 22 . TYR . 16960 1 23 . VAL . 16960 1 24 . CYS . 16960 1 25 . SER . 16960 1 26 . PRO . 16960 1 27 . LYS . 16960 1 28 . TRP . 16960 1 29 . GLY . 16960 1 30 . LEU . 16960 1 31 . CYS . 16960 1 32 . ASN . 16960 1 33 . PHE . 16960 1 34 . PRO . 16960 1 35 . MET . 16960 1 36 . PRO . 16960 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 . GLU 1 1 16960 1 . GLY 2 2 16960 1 . GLU 3 3 16960 1 . CYS 4 4 16960 1 . GLY 5 5 16960 1 . GLY 6 6 16960 1 . PHE 7 7 16960 1 . TRP 8 8 16960 1 . TRP 9 9 16960 1 . LYS 10 10 16960 1 . CYS 11 11 16960 1 . GLY 12 12 16960 1 . SER 13 13 16960 1 . GLY 14 14 16960 1 . LYS 15 15 16960 1 . PRO 16 16 16960 1 . ALA 17 17 16960 1 . CYS 18 18 16960 1 . CYS 19 19 16960 1 . PRO 20 20 16960 1 . LYS 21 21 16960 1 . TYR 22 22 16960 1 . VAL 23 23 16960 1 . CYS 24 24 16960 1 . SER 25 25 16960 1 . PRO 26 26 16960 1 . LYS 27 27 16960 1 . TRP 28 28 16960 1 . GLY 29 29 16960 1 . LEU 30 30 16960 1 . CYS 31 31 16960 1 . ASN 32 32 16960 1 . PHE 33 33 16960 1 . PRO 34 34 16960 1 . MET 35 35 16960 1 . PRO 36 36 16960 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 16960 _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 $GxTX-1E . 278060 organism . 'Plesiophrictus guangxiensis' spiders . . Eukaryota Metazoa Plesiophrictus guangxiensis . . . . . . . . . . . . . . . . . . . . . 16960 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 16960 _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 $GxTX-1E . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . n/a . . . . . . . . . 16960 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16960 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'GxTX-1E 10 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GxTX-1E 'natural abundance' . . 1 $GxTX-1E . . 10 . . mM . . . . 16960 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16960 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16960 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 16960 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [3.5], temp [310],' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.500 . pH 16960 1 temperature 310.000 . K 16960 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16960 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16960 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16960 1 stop_ save_ save_CNS1.2 _Software.Sf_category software _Software.Sf_framecode CNS1.2 _Software.Entry_ID 16960 _Software.ID 2 _Software.Name CNS1.2 _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16960 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16960 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16960 _Software.ID 3 _Software.Name SPARKY _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16960 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16960 3 'peak picking' 16960 3 stop_ save_ save_CYANA_1 _Method.Sf_category method _Method.Sf_framecode CYANA_1 _Method.Entry_ID 16960 _Method.ID 1 _Method.Derivation_type . _Method.Details CYANA _Method.Computer_ID . _Method.Computer_label . 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 16960 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 16960 _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 . 0 . . . 16960 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 16960 _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 DQF-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16960 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16960 1 3 NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16960 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 16960 _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 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation_1 . . 1 $entry_citation_1 16960 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 16960 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 NOESY . . . 16960 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 3 3 GLU H H 1 8.812 0.000 . 1 . . . . 3 GLU H . 16960 1 2 . 1 1 3 3 GLU HA H 1 4.730 0.000 . 1 . . . . 3 GLU HA . 16960 1 3 . 1 1 3 3 GLU HB2 H 1 2.319 0.000 . 1 . . . . 3 GLU HB2 . 16960 1 4 . 1 1 3 3 GLU HB3 H 1 2.237 0.000 . 1 . . . . 3 GLU HB3 . 16960 1 5 . 1 1 3 3 GLU HG2 H 1 2.703 0.000 . 2 . . . . 3 GLU HG2 . 16960 1 6 . 1 1 4 4 CYS H H 1 8.269 0.001 . 1 . . . . 4 CYS H . 16960 1 7 . 1 1 4 4 CYS HA H 1 5.053 0.000 . 1 . . . . 4 CYS HA . 16960 1 8 . 1 1 4 4 CYS HB2 H 1 3.310 0.001 . 1 . . . . 4 CYS HB2 . 16960 1 9 . 1 1 4 4 CYS HB3 H 1 3.183 0.000 . 1 . . . . 4 CYS HB3 . 16960 1 10 . 1 1 5 5 GLY H H 1 9.250 0.000 . 1 . . . . 5 GLY H . 16960 1 11 . 1 1 5 5 GLY HA2 H 1 4.176 0.001 . 1 . . . . 5 GLY HA2 . 16960 1 12 . 1 1 5 5 GLY HA3 H 1 3.715 0.004 . 1 . . . . 5 GLY HA3 . 16960 1 13 . 1 1 6 6 GLY H H 1 8.551 0.000 . 1 . . . . 6 GLY H . 16960 1 14 . 1 1 6 6 GLY HA2 H 1 4.042 0.000 . 1 . . . . 6 GLY HA2 . 16960 1 15 . 1 1 6 6 GLY HA3 H 1 3.069 0.000 . 1 . . . . 6 GLY HA3 . 16960 1 16 . 1 1 7 7 PHE H H 1 7.961 0.001 . 1 . . . . 7 PHE H . 16960 1 17 . 1 1 7 7 PHE HA H 1 3.182 0.000 . 1 . . . . 7 PHE HA . 16960 1 18 . 1 1 7 7 PHE HB2 H 1 2.977 0.000 . 1 . . . . 7 PHE HB2 . 16960 1 19 . 1 1 7 7 PHE HB3 H 1 2.920 0.000 . 1 . . . . 7 PHE HB3 . 16960 1 20 . 1 1 7 7 PHE HD1 H 1 6.989 0.002 . 3 . . . . 7 PHE HD1 . 16960 1 21 . 1 1 7 7 PHE HE1 H 1 7.240 0.001 . 3 . . . . 7 PHE HE1 . 16960 1 22 . 1 1 7 7 PHE HZ H 1 7.162 0.003 . 1 . . . . 7 PHE HZ . 16960 1 23 . 1 1 8 8 TRP H H 1 9.150 0.004 . 1 . . . . 8 TRP H . 16960 1 24 . 1 1 8 8 TRP HA H 1 3.864 0.000 . 1 . . . . 8 TRP HA . 16960 1 25 . 1 1 8 8 TRP HB2 H 1 3.683 0.000 . 1 . . . . 8 TRP HB2 . 16960 1 26 . 1 1 8 8 TRP HB3 H 1 2.849 0.000 . 1 . . . . 8 TRP HB3 . 16960 1 27 . 1 1 8 8 TRP HD1 H 1 6.806 0.000 . 1 . . . . 8 TRP HD1 . 16960 1 28 . 1 1 8 8 TRP HE1 H 1 9.533 0.004 . 1 . . . . 8 TRP HE1 . 16960 1 29 . 1 1 8 8 TRP HH2 H 1 7.068 0.000 . 1 . . . . 8 TRP HH2 . 16960 1 30 . 1 1 8 8 TRP HZ2 H 1 7.253 0.001 . 1 . . . . 8 TRP HZ2 . 16960 1 31 . 1 1 9 9 TRP H H 1 8.341 0.002 . 1 . . . . 9 TRP H . 16960 1 32 . 1 1 9 9 TRP HA H 1 4.721 0.000 . 1 . . . . 9 TRP HA . 16960 1 33 . 1 1 9 9 TRP HB2 H 1 3.225 0.000 . 1 . . . . 9 TRP HB2 . 16960 1 34 . 1 1 9 9 TRP HB3 H 1 3.443 0.000 . 1 . . . . 9 TRP HB3 . 16960 1 35 . 1 1 9 9 TRP HD1 H 1 7.405 0.000 . 1 . . . . 9 TRP HD1 . 16960 1 36 . 1 1 9 9 TRP HE1 H 1 10.399 0.000 . 1 . . . . 9 TRP HE1 . 16960 1 37 . 1 1 9 9 TRP HH2 H 1 7.494 0.000 . 1 . . . . 9 TRP HH2 . 16960 1 38 . 1 1 9 9 TRP HZ2 H 1 7.783 0.001 . 1 . . . . 9 TRP HZ2 . 16960 1 39 . 1 1 10 10 LYS H H 1 8.271 0.001 . 1 . . . . 10 LYS H . 16960 1 40 . 1 1 10 10 LYS HA H 1 4.901 0.001 . 1 . . . . 10 LYS HA . 16960 1 41 . 1 1 10 10 LYS HB2 H 1 1.834 0.000 . 1 . . . . 10 LYS HB2 . 16960 1 42 . 1 1 10 10 LYS HB3 H 1 1.946 0.000 . 1 . . . . 10 LYS HB3 . 16960 1 43 . 1 1 10 10 LYS HD2 H 1 1.716 0.000 . 2 . . . . 10 LYS HD2 . 16960 1 44 . 1 1 10 10 LYS HE2 H 1 3.150 0.003 . 2 . . . . 10 LYS HE2 . 16960 1 45 . 1 1 10 10 LYS HG2 H 1 1.608 0.004 . 2 . . . . 10 LYS HG2 . 16960 1 46 . 1 1 10 10 LYS HZ1 H 1 7.681 0.000 . 1 . . . . 10 LYS HZ . 16960 1 47 . 1 1 10 10 LYS HZ2 H 1 7.681 0.000 . 1 . . . . 10 LYS HZ . 16960 1 48 . 1 1 10 10 LYS HZ3 H 1 7.681 0.000 . 1 . . . . 10 LYS HZ . 16960 1 49 . 1 1 11 11 CYS H H 1 8.586 0.000 . 1 . . . . 11 CYS H . 16960 1 50 . 1 1 11 11 CYS HA H 1 4.935 0.001 . 1 . . . . 11 CYS HA . 16960 1 51 . 1 1 11 11 CYS HB2 H 1 3.422 0.048 . 1 . . . . 11 CYS HB2 . 16960 1 52 . 1 1 11 11 CYS HB3 H 1 3.488 0.000 . 1 . . . . 11 CYS HB3 . 16960 1 53 . 1 1 12 12 GLY H H 1 9.058 0.000 . 1 . . . . 12 GLY H . 16960 1 54 . 1 1 12 12 GLY HA2 H 1 4.731 0.000 . 1 . . . . 12 GLY HA2 . 16960 1 55 . 1 1 12 12 GLY HA3 H 1 3.921 0.000 . 1 . . . . 12 GLY HA3 . 16960 1 56 . 1 1 13 13 SER H H 1 8.667 0.000 . 1 . . . . 13 SER H . 16960 1 57 . 1 1 13 13 SER HA H 1 4.192 0.000 . 1 . . . . 13 SER HA . 16960 1 58 . 1 1 13 13 SER HB2 H 1 1.445 0.000 . 2 . . . . 13 SER HB2 . 16960 1 59 . 1 1 14 14 GLY H H 1 9.363 0.000 . 1 . . . . 14 GLY H . 16960 1 60 . 1 1 14 14 GLY HA2 H 1 4.352 0.000 . 1 . . . . 14 GLY HA2 . 16960 1 61 . 1 1 14 14 GLY HA3 H 1 3.962 0.000 . 1 . . . . 14 GLY HA3 . 16960 1 62 . 1 1 15 15 LYS H H 1 8.138 0.000 . 1 . . . . 15 LYS H . 16960 1 63 . 1 1 15 15 LYS HA H 1 5.070 0.001 . 1 . . . . 15 LYS HA . 16960 1 64 . 1 1 15 15 LYS HB2 H 1 2.062 0.001 . 1 . . . . 15 LYS HB2 . 16960 1 65 . 1 1 15 15 LYS HB3 H 1 1.872 0.002 . 1 . . . . 15 LYS HB3 . 16960 1 66 . 1 1 15 15 LYS HD2 H 1 1.660 0.000 . 1 . . . . 15 LYS HD2 . 16960 1 67 . 1 1 15 15 LYS HD3 H 1 1.471 0.000 . 1 . . . . 15 LYS HD3 . 16960 1 68 . 1 1 15 15 LYS HE2 H 1 3.061 0.001 . 2 . . . . 15 LYS HE2 . 16960 1 69 . 1 1 15 15 LYS HG2 H 1 1.420 0.000 . 1 . . . . 15 LYS HG2 . 16960 1 70 . 1 1 15 15 LYS HG3 H 1 1.316 0.001 . 1 . . . . 15 LYS HG3 . 16960 1 71 . 1 1 15 15 LYS HZ1 H 1 7.781 0.000 . 1 . . . . 15 LYS HZ . 16960 1 72 . 1 1 15 15 LYS HZ2 H 1 7.781 0.000 . 1 . . . . 15 LYS HZ . 16960 1 73 . 1 1 15 15 LYS HZ3 H 1 7.781 0.000 . 1 . . . . 15 LYS HZ . 16960 1 74 . 1 1 16 16 PRO HA H 1 4.621 0.000 . 1 . . . . 16 PRO HA . 16960 1 75 . 1 1 16 16 PRO HB2 H 1 2.519 0.000 . 1 . . . . 16 PRO HB2 . 16960 1 76 . 1 1 16 16 PRO HB3 H 1 1.983 0.000 . 1 . . . . 16 PRO HB3 . 16960 1 77 . 1 1 16 16 PRO HD2 H 1 4.089 0.000 . 1 . . . . 16 PRO HD2 . 16960 1 78 . 1 1 16 16 PRO HD3 H 1 3.850 0.003 . 1 . . . . 16 PRO HD3 . 16960 1 79 . 1 1 16 16 PRO HG2 H 1 2.364 0.000 . 1 . . . . 16 PRO HG2 . 16960 1 80 . 1 1 16 16 PRO HG3 H 1 2.180 0.000 . 1 . . . . 16 PRO HG3 . 16960 1 81 . 1 1 17 17 ALA H H 1 8.874 0.001 . 1 . . . . 17 ALA H . 16960 1 82 . 1 1 17 17 ALA HA H 1 4.490 0.000 . 1 . . . . 17 ALA HA . 16960 1 83 . 1 1 17 17 ALA HB1 H 1 1.667 0.000 . 1 . . . . 17 ALA HB . 16960 1 84 . 1 1 17 17 ALA HB2 H 1 1.667 0.000 . 1 . . . . 17 ALA HB . 16960 1 85 . 1 1 17 17 ALA HB3 H 1 1.667 0.000 . 1 . . . . 17 ALA HB . 16960 1 86 . 1 1 18 18 CYS H H 1 9.175 0.001 . 1 . . . . 18 CYS H . 16960 1 87 . 1 1 18 18 CYS HA H 1 4.860 0.002 . 1 . . . . 18 CYS HA . 16960 1 88 . 1 1 18 18 CYS HB2 H 1 2.770 0.003 . 1 . . . . 18 CYS HB2 . 16960 1 89 . 1 1 18 18 CYS HB3 H 1 3.304 0.002 . 1 . . . . 18 CYS HB3 . 16960 1 90 . 1 1 19 19 CYS H H 1 10.639 0.000 . 1 . . . . 19 CYS H . 16960 1 91 . 1 1 19 19 CYS HA H 1 4.974 0.001 . 1 . . . . 19 CYS HA . 16960 1 92 . 1 1 19 19 CYS HB2 H 1 3.681 0.003 . 1 . . . . 19 CYS HB2 . 16960 1 93 . 1 1 19 19 CYS HB3 H 1 2.615 0.004 . 1 . . . . 19 CYS HB3 . 16960 1 94 . 1 1 20 20 PRO HA H 1 4.538 0.001 . 1 . . . . 20 PRO HA . 16960 1 95 . 1 1 20 20 PRO HB2 H 1 2.570 0.000 . 1 . . . . 20 PRO HB2 . 16960 1 96 . 1 1 20 20 PRO HB3 H 1 2.062 0.000 . 1 . . . . 20 PRO HB3 . 16960 1 97 . 1 1 20 20 PRO HD2 H 1 4.088 0.001 . 1 . . . . 20 PRO HD2 . 16960 1 98 . 1 1 20 20 PRO HD3 H 1 3.854 0.002 . 1 . . . . 20 PRO HD3 . 16960 1 99 . 1 1 20 20 PRO HG2 H 1 2.237 0.001 . 2 . . . . 20 PRO HG2 . 16960 1 100 . 1 1 21 21 LYS H H 1 7.652 0.001 . 1 . . . . 21 LYS H . 16960 1 101 . 1 1 21 21 LYS HA H 1 4.116 0.000 . 1 . . . . 21 LYS HA . 16960 1 102 . 1 1 21 21 LYS HB2 H 1 1.430 0.003 . 2 . . . . 21 LYS HB2 . 16960 1 103 . 1 1 21 21 LYS HD2 H 1 1.226 0.001 . 1 . . . . 21 LYS HD2 . 16960 1 104 . 1 1 21 21 LYS HE2 H 1 3.070 0.004 . 1 . . . . 21 LYS HE2 . 16960 1 105 . 1 1 21 21 LYS HG2 H 1 1.114 0.002 . 1 . . . . 21 LYS HG2 . 16960 1 106 . 1 1 21 21 LYS HZ1 H 1 3.070 0.000 . 1 . . . . 21 LYS HZ . 16960 1 107 . 1 1 21 21 LYS HZ2 H 1 3.070 0.000 . 1 . . . . 21 LYS HZ . 16960 1 108 . 1 1 21 21 LYS HZ3 H 1 3.070 0.000 . 1 . . . . 21 LYS HZ . 16960 1 109 . 1 1 22 22 TYR H H 1 8.432 0.000 . 1 . . . . 22 TYR H . 16960 1 110 . 1 1 22 22 TYR HA H 1 5.335 0.003 . 1 . . . . 22 TYR HA . 16960 1 111 . 1 1 22 22 TYR HB2 H 1 2.858 0.000 . 1 . . . . 22 TYR HB2 . 16960 1 112 . 1 1 22 22 TYR HB3 H 1 3.366 0.001 . 1 . . . . 22 TYR HB3 . 16960 1 113 . 1 1 22 22 TYR HD1 H 1 6.808 0.000 . 3 . . . . 22 TYR HD1 . 16960 1 114 . 1 1 22 22 TYR HE1 H 1 6.513 0.000 . 3 . . . . 22 TYR HE1 . 16960 1 115 . 1 1 23 23 VAL H H 1 9.560 0.001 . 1 . . . . 23 VAL H . 16960 1 116 . 1 1 23 23 VAL HA H 1 4.769 0.001 . 1 . . . . 23 VAL HA . 16960 1 117 . 1 1 23 23 VAL HB H 1 2.277 0.002 . 1 . . . . 23 VAL HB . 16960 1 118 . 1 1 23 23 VAL HG11 H 1 1.142 0.000 . 1 . . . . 23 VAL HG1 . 16960 1 119 . 1 1 23 23 VAL HG12 H 1 1.142 0.000 . 1 . . . . 23 VAL HG1 . 16960 1 120 . 1 1 23 23 VAL HG13 H 1 1.142 0.000 . 1 . . . . 23 VAL HG1 . 16960 1 121 . 1 1 23 23 VAL HG21 H 1 1.050 0.000 . 1 . . . . 23 VAL HG2 . 16960 1 122 . 1 1 23 23 VAL HG22 H 1 1.050 0.000 . 1 . . . . 23 VAL HG2 . 16960 1 123 . 1 1 23 23 VAL HG23 H 1 1.050 0.000 . 1 . . . . 23 VAL HG2 . 16960 1 124 . 1 1 24 24 CYS H H 1 9.182 0.001 . 1 . . . . 24 CYS H . 16960 1 125 . 1 1 24 24 CYS HA H 1 5.067 0.001 . 1 . . . . 24 CYS HA . 16960 1 126 . 1 1 24 24 CYS HB2 H 1 3.120 0.001 . 1 . . . . 24 CYS HB2 . 16960 1 127 . 1 1 24 24 CYS HB3 H 1 3.372 0.002 . 1 . . . . 24 CYS HB3 . 16960 1 128 . 1 1 25 25 SER H H 1 8.745 0.000 . 1 . . . . 25 SER H . 16960 1 129 . 1 1 25 25 SER HA H 1 4.796 0.000 . 1 . . . . 25 SER HA . 16960 1 130 . 1 1 25 25 SER HB2 H 1 4.563 0.000 . 1 . . . . 25 SER HB2 . 16960 1 131 . 1 1 25 25 SER HB3 H 1 1.661 0.000 . 1 . . . . 25 SER HB3 . 16960 1 132 . 1 1 26 26 PRO HA H 1 4.486 0.001 . 1 . . . . 26 PRO HA . 16960 1 133 . 1 1 26 26 PRO HB2 H 1 2.533 0.000 . 1 . . . . 26 PRO HB2 . 16960 1 134 . 1 1 26 26 PRO HB3 H 1 2.132 0.000 . 1 . . . . 26 PRO HB3 . 16960 1 135 . 1 1 26 26 PRO HD2 H 1 4.337 0.000 . 1 . . . . 26 PRO HD2 . 16960 1 136 . 1 1 26 26 PRO HD3 H 1 4.077 0.000 . 1 . . . . 26 PRO HD3 . 16960 1 137 . 1 1 26 26 PRO HG2 H 1 2.287 0.000 . 1 . . . . 26 PRO HG2 . 16960 1 138 . 1 1 26 26 PRO HG3 H 1 2.231 0.000 . 1 . . . . 26 PRO HG3 . 16960 1 139 . 1 1 27 27 LYS H H 1 8.539 0.000 . 1 . . . . 27 LYS H . 16960 1 140 . 1 1 27 27 LYS HA H 1 3.951 0.001 . 1 . . . . 27 LYS HA . 16960 1 141 . 1 1 27 27 LYS HB2 H 1 1.785 0.001 . 1 . . . . 27 LYS HB2 . 16960 1 142 . 1 1 27 27 LYS HB3 H 1 1.453 0.000 . 1 . . . . 27 LYS HB3 . 16960 1 143 . 1 1 27 27 LYS HD2 H 1 1.532 0.000 . 2 . . . . 27 LYS HD2 . 16960 1 144 . 1 1 27 27 LYS HE2 H 1 2.875 0.001 . 1 . . . . 27 LYS HE2 . 16960 1 145 . 1 1 27 27 LYS HE3 H 1 2.778 0.000 . 1 . . . . 27 LYS HE3 . 16960 1 146 . 1 1 27 27 LYS HG2 H 1 1.026 0.000 . 1 . . . . 27 LYS HG2 . 16960 1 147 . 1 1 27 27 LYS HG3 H 1 0.791 0.001 . 1 . . . . 27 LYS HG3 . 16960 1 148 . 1 1 27 27 LYS HZ1 H 1 7.606 0.000 . 1 . . . . 27 LYS HZ . 16960 1 149 . 1 1 27 27 LYS HZ2 H 1 7.606 0.000 . 1 . . . . 27 LYS HZ . 16960 1 150 . 1 1 27 27 LYS HZ3 H 1 7.606 0.000 . 1 . . . . 27 LYS HZ . 16960 1 151 . 1 1 28 28 TRP H H 1 7.660 0.002 . 1 . . . . 28 TRP H . 16960 1 152 . 1 1 28 28 TRP HA H 1 4.960 0.000 . 1 . . . . 28 TRP HA . 16960 1 153 . 1 1 28 28 TRP HB2 H 1 2.957 0.001 . 1 . . . . 28 TRP HB2 . 16960 1 154 . 1 1 28 28 TRP HB3 H 1 3.377 0.001 . 1 . . . . 28 TRP HB3 . 16960 1 155 . 1 1 28 28 TRP HD1 H 1 7.343 0.000 . 1 . . . . 28 TRP HD1 . 16960 1 156 . 1 1 28 28 TRP HE1 H 1 10.393 0.000 . 1 . . . . 28 TRP HE1 . 16960 1 157 . 1 1 28 28 TRP HH2 H 1 7.484 0.000 . 1 . . . . 28 TRP HH2 . 16960 1 158 . 1 1 28 28 TRP HZ2 H 1 7.705 0.000 . 1 . . . . 28 TRP HZ2 . 16960 1 159 . 1 1 29 29 GLY H H 1 8.544 0.000 . 1 . . . . 29 GLY H . 16960 1 160 . 1 1 29 29 GLY HA2 H 1 3.948 0.000 . 1 . . . . 29 GLY HA2 . 16960 1 161 . 1 1 29 29 GLY HA3 H 1 4.038 0.000 . 1 . . . . 29 GLY HA3 . 16960 1 162 . 1 1 30 30 LEU H H 1 6.843 0.001 . 1 . . . . 30 LEU H . 16960 1 163 . 1 1 30 30 LEU HA H 1 5.326 0.000 . 1 . . . . 30 LEU HA . 16960 1 164 . 1 1 30 30 LEU HB2 H 1 0.877 0.000 . 1 . . . . 30 LEU HB2 . 16960 1 165 . 1 1 30 30 LEU HB3 H 1 1.067 0.000 . 1 . . . . 30 LEU HB3 . 16960 1 166 . 1 1 30 30 LEU HD11 H 1 0.008 0.000 . 1 . . . . 30 LEU HD1 . 16960 1 167 . 1 1 30 30 LEU HD12 H 1 0.008 0.000 . 1 . . . . 30 LEU HD1 . 16960 1 168 . 1 1 30 30 LEU HD13 H 1 0.008 0.000 . 1 . . . . 30 LEU HD1 . 16960 1 169 . 1 1 30 30 LEU HD21 H 1 0.496 0.000 . 1 . . . . 30 LEU HD2 . 16960 1 170 . 1 1 30 30 LEU HD22 H 1 0.496 0.000 . 1 . . . . 30 LEU HD2 . 16960 1 171 . 1 1 30 30 LEU HD23 H 1 0.496 0.000 . 1 . . . . 30 LEU HD2 . 16960 1 172 . 1 1 30 30 LEU HG H 1 1.378 0.000 . 1 . . . . 30 LEU HG . 16960 1 173 . 1 1 31 31 CYS H H 1 9.081 0.000 . 1 . . . . 31 CYS H . 16960 1 174 . 1 1 31 31 CYS HA H 1 5.301 0.000 . 1 . . . . 31 CYS HA . 16960 1 175 . 1 1 31 31 CYS HB2 H 1 3.456 0.001 . 1 . . . . 31 CYS HB2 . 16960 1 176 . 1 1 31 31 CYS HB3 H 1 2.591 0.003 . 1 . . . . 31 CYS HB3 . 16960 1 177 . 1 1 32 32 ASN H H 1 9.704 0.000 . 1 . . . . 32 ASN H . 16960 1 178 . 1 1 32 32 ASN HA H 1 5.340 0.000 . 1 . . . . 32 ASN HA . 16960 1 179 . 1 1 32 32 ASN HB2 H 1 3.241 0.001 . 1 . . . . 32 ASN HB2 . 16960 1 180 . 1 1 32 32 ASN HB3 H 1 2.859 0.001 . 1 . . . . 32 ASN HB3 . 16960 1 181 . 1 1 32 32 ASN HD21 H 1 7.179 0.000 . 1 . . . . 32 ASN HD21 . 16960 1 182 . 1 1 32 32 ASN HD22 H 1 7.502 0.000 . 1 . . . . 32 ASN HD22 . 16960 1 183 . 1 1 33 33 PHE H H 1 9.075 0.000 . 1 . . . . 33 PHE H . 16960 1 184 . 1 1 33 33 PHE HA H 1 5.289 0.002 . 1 . . . . 33 PHE HA . 16960 1 185 . 1 1 33 33 PHE HB2 H 1 3.623 0.000 . 1 . . . . 33 PHE HB2 . 16960 1 186 . 1 1 33 33 PHE HB3 H 1 3.062 0.001 . 1 . . . . 33 PHE HB3 . 16960 1 187 . 1 1 33 33 PHE HD1 H 1 7.677 0.000 . 3 . . . . 33 PHE HD1 . 16960 1 188 . 1 1 33 33 PHE HE1 H 1 7.378 0.002 . 3 . . . . 33 PHE HE1 . 16960 1 189 . 1 1 33 33 PHE HZ H 1 7.479 0.000 . 1 . . . . 33 PHE HZ . 16960 1 190 . 1 1 34 34 PRO HA H 1 4.675 0.001 . 1 . . . . 34 PRO HA . 16960 1 191 . 1 1 34 34 PRO HB2 H 1 2.489 0.001 . 1 . . . . 34 PRO HB2 . 16960 1 192 . 1 1 34 34 PRO HB3 H 1 2.182 0.000 . 1 . . . . 34 PRO HB3 . 16960 1 193 . 1 1 34 34 PRO HD2 H 1 4.197 0.002 . 1 . . . . 34 PRO HD2 . 16960 1 194 . 1 1 34 34 PRO HD3 H 1 4.373 0.001 . 1 . . . . 34 PRO HD3 . 16960 1 195 . 1 1 34 34 PRO HG2 H 1 2.323 0.000 . 1 . . . . 34 PRO HG2 . 16960 1 196 . 1 1 34 34 PRO HG3 H 1 2.257 0.000 . 1 . . . . 34 PRO HG3 . 16960 1 197 . 1 1 35 35 MET H H 1 8.589 0.000 . 1 . . . . 35 MET H . 16960 1 198 . 1 1 35 35 MET HA H 1 4.935 0.003 . 1 . . . . 35 MET HA . 16960 1 199 . 1 1 35 35 MET HB2 H 1 2.284 0.000 . 1 . . . . 35 MET HB2 . 16960 1 200 . 1 1 35 35 MET HB3 H 1 2.179 0.000 . 1 . . . . 35 MET HB3 . 16960 1 201 . 1 1 35 35 MET HG2 H 1 2.857 0.000 . 2 . . . . 35 MET HG2 . 16960 1 202 . 1 1 36 36 PRO HA H 1 4.607 0.000 . 1 . . . . 36 PRO HA . 16960 1 203 . 1 1 36 36 PRO HB2 H 1 2.502 0.000 . 1 . . . . 36 PRO HB2 . 16960 1 204 . 1 1 36 36 PRO HD2 H 1 3.828 0.003 . 1 . . . . 36 PRO HD2 . 16960 1 205 . 1 1 36 36 PRO HD3 H 1 3.940 0.002 . 1 . . . . 36 PRO HD3 . 16960 1 206 . 1 1 36 36 PRO HG2 H 1 2.186 0.002 . 1 . . . . 36 PRO HG2 . 16960 1 stop_ save_