data_11489 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11489 _Entry.Title ; RNA aptamer against prion protein in complex with the partial binding peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-08 _Entry.Accession_date 2012-03-11 _Entry.Last_release_date 2013-02-11 _Entry.Original_release_date 2013-02-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.21 _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 Tsukasa Mashima . . . 11489 2 Fumiko Nishikawa . . . 11489 3 Yuji Kamatari . O . 11489 4 Hiromichi Fujiwara . . . 11489 5 Satoshi Nishikawa . . . 11489 6 Kazuo Kuwata . . . 11489 7 Masato Katahira . . . 11489 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' . 11489 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Alzheimer's disease' . 11489 Aptamer . 11489 NMR . 11489 Prion . 11489 RNA . 11489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 154 11489 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 . . 2013-02-11 2012-03-08 original author . 11489 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RSK 'BMRB Entry Tracking System' 11489 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11489 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23180780 _Citation.Full_citation . _Citation.Title 'Anti-prion activity of an RNA aptamer and its structural basis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 2 _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 1355 _Citation.Page_last 1362 _Citation.Year 2013 _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 Tsukasa Mashima . . . 11489 1 2 Fumiko Nishikawa . . . 11489 1 3 Yuji Kamatari . O . 11489 1 4 Hiromichi Fujiwara . . . 11489 1 5 Masayuki Saimura . . . 11489 1 6 Takashi Nagata . . . 11489 1 7 Tsutomu Kodaki . . . 11489 1 8 Satoshi Nishikawa . . . 11489 1 9 Kazuo Kuwata . . . 11489 1 10 Masato Katahira . . . 11489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11489 _Assembly.ID 1 _Assembly.Name 'RNA aptamer against prion protein' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'RNA (5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3')_1' 1 $RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') A . yes native no no . . . 11489 1 2 'RNA (5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3')_2' 1 $RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') B . yes native no no . . . 11489 1 3 entity_2_1 2 $P16 C . yes native no no . . . 11489 1 4 entity_2_2 2 $P16 D . yes native no no . . . 11489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') _Entity.Entry_ID 11489 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGAGGAGGAGGA _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4033.540 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 11489 1 2 . G . 11489 1 3 . A . 11489 1 4 . G . 11489 1 5 . G . 11489 1 6 . A . 11489 1 7 . G . 11489 1 8 . G . 11489 1 9 . A . 11489 1 10 . G . 11489 1 11 . G . 11489 1 12 . A . 11489 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 . G 1 1 11489 1 . G 2 2 11489 1 . A 3 3 11489 1 . G 4 4 11489 1 . G 5 5 11489 1 . A 6 6 11489 1 . G 7 7 11489 1 . G 8 8 11489 1 . A 9 9 11489 1 . G 10 10 11489 1 . G 11 11 11489 1 . A 12 12 11489 1 stop_ save_ save_P16 _Entity.Sf_category entity _Entity.Sf_framecode P16 _Entity.Entry_ID 11489 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name P16 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GQWNKPSKPKTN _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 25c,G 26c,Q 27c,W 28c,N 29c,K 30c,P 31c,S 32c,K 33c,P 34c,K 35c,T 36c,N 37d,G 38d,Q 39d,W 40d,N 41d,K 42d,P 43d,S 44d,K 45d,P 46d,K 47d,T 48d,N ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1387.577 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 25 GLY . 11489 2 2 26 GLN . 11489 2 3 27 TRP . 11489 2 4 28 ASN . 11489 2 5 29 LYS . 11489 2 6 30 PRO . 11489 2 7 31 SER . 11489 2 8 32 LYS . 11489 2 9 33 PRO . 11489 2 10 34 LYS . 11489 2 11 35 THR . 11489 2 12 36 ASN . 11489 2 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 11489 2 . GLN 2 2 11489 2 . TRP 3 3 11489 2 . ASN 4 4 11489 2 . LYS 5 5 11489 2 . PRO 6 6 11489 2 . SER 7 7 11489 2 . LYS 8 8 11489 2 . PRO 9 9 11489 2 . LYS 10 10 11489 2 . THR 11 11 11489 2 . ASN 12 12 11489 2 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 11489 _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 $RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11489 1 2 2 $P16 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 11489 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 11489 _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 $RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11489 1 2 2 $P16 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11489 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11489 _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 'RNA (5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') . RNA 1 . . mM . . . . 11489 1 2 P16 'natural abundance' . . 2 $P16 . protein 1 . . mM . . . . 11489 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11489 1 4 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 11489 1 5 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 11489 1 6 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 11489 1 7 H2O . . . . . . solvent 95 . . % . . . . 11489 1 8 D2O . . . . . . solvent 5 . . % . . . . 11489 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11489 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*GP*AP*GP*GP*AP*GP*GP*AP*GP*GP*A)-3') . RNA 1 . . mM . . . . 11489 2 2 P16 'natural abundance' . . 2 $P16 . protein 1 . . mM . . . . 11489 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 11489 2 4 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 11489 2 5 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 11489 2 6 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 11489 2 7 D2O . . . . . . solvent 100 . . % . . . . 11489 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 11489 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 11489 1 pH 6.2 . pH 11489 1 pressure 1 . atm 11489 1 temperature 278 . K 11489 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 11489 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 11489 2 pH 6.2 . pH 11489 2 pressure 1 . atm 11489 2 temperature 303 . K 11489 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11489 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.26 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 11489 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11489 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11489 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11489 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11489 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11489 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11489 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11489 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11489 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11489 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11489 4 'peak picking' 11489 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11489 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11489 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11489 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 11489 _Software.ID 6 _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' . . 11489 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11489 6 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 11489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 11489 _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 DRX . 600 . . . 11489 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 11489 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 7 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 8 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 1 10 JRHMBC no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11489 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 11489 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11489 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 11489 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-1H NOESY' . . . 11489 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 G H1' H 1 5.556 0.03 . 1 . . . A 1 G H1' . 11489 1 2 . 1 1 1 1 G H2' H 1 4.944 0.03 . 1 . . . A 1 G H2' . 11489 1 3 . 1 1 1 1 G H3' H 1 4.96 0.03 . 1 . . . A 1 G H3' . 11489 1 4 . 1 1 1 1 G H4' H 1 4.727 0.03 . 1 . . . A 1 G H4' . 11489 1 5 . 1 1 1 1 G H5' H 1 4.211 0.03 . 2 . . . A 1 G H5' . 11489 1 6 . 1 1 1 1 G H5'' H 1 4.273 0.03 . 2 . . . A 1 G H5'' . 11489 1 7 . 1 1 1 1 G H8 H 1 7.418 0.03 . 1 . . . A 1 G H8 . 11489 1 8 . 1 1 2 2 G H1' H 1 5.447 0.03 . 1 . . . A 2 G H1' . 11489 1 9 . 1 1 2 2 G H2' H 1 4.292 0.03 . 1 . . . A 2 G H2' . 11489 1 10 . 1 1 2 2 G H3' H 1 4.559 0.03 . 1 . . . A 2 G H3' . 11489 1 11 . 1 1 2 2 G H4' H 1 3.137 0.03 . 1 . . . A 2 G H4' . 11489 1 12 . 1 1 2 2 G H5' H 1 3.097 0.03 . 2 . . . A 2 G H5' . 11489 1 13 . 1 1 2 2 G H5'' H 1 3.752 0.03 . 2 . . . A 2 G H5'' . 11489 1 14 . 1 1 2 2 G H8 H 1 7.848 0.03 . 1 . . . A 2 G H8 . 11489 1 15 . 1 1 3 3 A H1' H 1 5.707 0.03 . 1 . . . A 3 A H1' . 11489 1 16 . 1 1 3 3 A H2 H 1 8.509 0.03 . 1 . . . A 3 A H2 . 11489 1 17 . 1 1 3 3 A H2' H 1 4.435 0.03 . 1 . . . A 3 A H2' . 11489 1 18 . 1 1 3 3 A H3' H 1 5.111 0.03 . 1 . . . A 3 A H3' . 11489 1 19 . 1 1 3 3 A H4' H 1 4.493 0.03 . 1 . . . A 3 A H4' . 11489 1 20 . 1 1 3 3 A H5' H 1 3.878 0.03 . 2 . . . A 3 A H5' . 11489 1 21 . 1 1 3 3 A H5'' H 1 4.287 0.03 . 2 . . . A 3 A H5'' . 11489 1 22 . 1 1 3 3 A H8 H 1 7.78 0.03 . 1 . . . A 3 A H8 . 11489 1 23 . 1 1 4 4 G H1' H 1 5.78 0.03 . 1 . . . A 4 G H1' . 11489 1 24 . 1 1 4 4 G H2' H 1 5.534 0.03 . 1 . . . A 4 G H2' . 11489 1 25 . 1 1 4 4 G H4' H 1 4.787 0.03 . 1 . . . A 4 G H4' . 11489 1 26 . 1 1 4 4 G H5' H 1 4.568 0.03 . 2 . . . A 4 G H5' . 11489 1 27 . 1 1 4 4 G H5'' H 1 4.61 0.03 . 2 . . . A 4 G H5'' . 11489 1 28 . 1 1 4 4 G H8 H 1 7.721 0.03 . 1 . . . A 4 G H8 . 11489 1 29 . 1 1 5 5 G H1' H 1 6.276 0.03 . 1 . . . A 5 G H1' . 11489 1 30 . 1 1 5 5 G H2' H 1 4.966 0.03 . 1 . . . A 5 G H2' . 11489 1 31 . 1 1 5 5 G H3' H 1 4.825 0.03 . 1 . . . A 5 G H3' . 11489 1 32 . 1 1 5 5 G H4' H 1 4.825 0.03 . 1 . . . A 5 G H4' . 11489 1 33 . 1 1 5 5 G H5' H 1 4.227 0.03 . 2 . . . A 5 G H5' . 11489 1 34 . 1 1 5 5 G H5'' H 1 4.647 0.03 . 2 . . . A 5 G H5'' . 11489 1 35 . 1 1 5 5 G H8 H 1 8.083 0.03 . 1 . . . A 5 G H8 . 11489 1 36 . 1 1 6 6 A H1' H 1 6.334 0.03 . 1 . . . A 6 A H1' . 11489 1 37 . 1 1 6 6 A H2 H 1 9.041 0.03 . 1 . . . A 6 A H2 . 11489 1 38 . 1 1 6 6 A H2' H 1 5.895 0.03 . 1 . . . A 6 A H2' . 11489 1 39 . 1 1 6 6 A H3' H 1 5.302 0.03 . 1 . . . A 6 A H3' . 11489 1 40 . 1 1 6 6 A H4' H 1 4.855 0.03 . 1 . . . A 6 A H4' . 11489 1 41 . 1 1 6 6 A H5' H 1 4.685 0.03 . 1 . . . A 6 A H5' . 11489 1 42 . 1 1 6 6 A H5'' H 1 4.685 0.03 . 1 . . . A 6 A H5'' . 11489 1 43 . 1 1 6 6 A H8 H 1 8.384 0.03 . 1 . . . A 6 A H8 . 11489 1 44 . 1 1 7 7 G H1' H 1 5.609 0.03 . 1 . . . A 7 G H1' . 11489 1 45 . 1 1 7 7 G H2' H 1 5.168 0.03 . 1 . . . A 7 G H2' . 11489 1 46 . 1 1 7 7 G H3' H 1 5.081 0.03 . 1 . . . A 7 G H3' . 11489 1 47 . 1 1 7 7 G H4' H 1 5.012 0.03 . 1 . . . A 7 G H4' . 11489 1 48 . 1 1 7 7 G H5' H 1 4.349 0.03 . 2 . . . A 7 G H5' . 11489 1 49 . 1 1 7 7 G H5'' H 1 4.513 0.03 . 2 . . . A 7 G H5'' . 11489 1 50 . 1 1 7 7 G H8 H 1 8.17 0.03 . 1 . . . A 7 G H8 . 11489 1 51 . 1 1 8 8 G H1' H 1 5.41 0.03 . 1 . . . A 8 G H1' . 11489 1 52 . 1 1 8 8 G H2' H 1 4.305 0.03 . 1 . . . A 8 G H2' . 11489 1 53 . 1 1 8 8 G H3' H 1 4.499 0.03 . 1 . . . A 8 G H3' . 11489 1 54 . 1 1 8 8 G H4' H 1 3.108 0.03 . 1 . . . A 8 G H4' . 11489 1 55 . 1 1 8 8 G H5' H 1 2.888 0.03 . 2 . . . A 8 G H5' . 11489 1 56 . 1 1 8 8 G H5'' H 1 3.716 0.03 . 2 . . . A 8 G H5'' . 11489 1 57 . 1 1 8 8 G H8 H 1 7.902 0.03 . 1 . . . A 8 G H8 . 11489 1 58 . 1 1 9 9 A H1' H 1 5.714 0.03 . 1 . . . A 9 A H1' . 11489 1 59 . 1 1 9 9 A H2 H 1 8.492 0.03 . 1 . . . A 9 A H2 . 11489 1 60 . 1 1 9 9 A H2' H 1 4.342 0.03 . 1 . . . A 9 A H2' . 11489 1 61 . 1 1 9 9 A H3' H 1 5.228 0.03 . 1 . . . A 9 A H3' . 11489 1 62 . 1 1 9 9 A H4' H 1 4.46 0.03 . 1 . . . A 9 A H4' . 11489 1 63 . 1 1 9 9 A H5' H 1 3.77 0.03 . 2 . . . A 9 A H5' . 11489 1 64 . 1 1 9 9 A H5'' H 1 4.293 0.03 . 2 . . . A 9 A H5'' . 11489 1 65 . 1 1 9 9 A H8 H 1 7.875 0.03 . 1 . . . A 9 A H8 . 11489 1 66 . 1 1 10 10 G H1' H 1 5.864 0.03 . 1 . . . A 10 G H1' . 11489 1 67 . 1 1 10 10 G H2' H 1 4.612 0.03 . 1 . . . A 10 G H2' . 11489 1 68 . 1 1 10 10 G H3' H 1 4.654 0.03 . 1 . . . A 10 G H3' . 11489 1 69 . 1 1 10 10 G H4' H 1 4.739 0.03 . 1 . . . A 10 G H4' . 11489 1 70 . 1 1 10 10 G H8 H 1 7.792 0.03 . 1 . . . A 10 G H8 . 11489 1 71 . 1 1 11 11 G H1' H 1 5.423 0.03 . 1 . . . A 11 G H1' . 11489 1 72 . 1 1 11 11 G H2' H 1 4.556 0.03 . 1 . . . A 11 G H2' . 11489 1 73 . 1 1 11 11 G H3' H 1 4.905 0.03 . 1 . . . A 11 G H3' . 11489 1 74 . 1 1 11 11 G H4' H 1 4.825 0.03 . 1 . . . A 11 G H4' . 11489 1 75 . 1 1 11 11 G H5' H 1 4.316 0.03 . 2 . . . A 11 G H5' . 11489 1 76 . 1 1 11 11 G H5'' H 1 4.705 0.03 . 2 . . . A 11 G H5'' . 11489 1 77 . 1 1 11 11 G H8 H 1 7.992 0.03 . 1 . . . A 11 G H8 . 11489 1 78 . 1 1 12 12 A H1' H 1 5.958 0.03 . 1 . . . A 12 A H1' . 11489 1 79 . 1 1 12 12 A H2 H 1 7.831 0.03 . 1 . . . A 12 A H2 . 11489 1 80 . 1 1 12 12 A H2' H 1 4.436 0.03 . 1 . . . A 12 A H2' . 11489 1 81 . 1 1 12 12 A H3' H 1 4.403 0.03 . 1 . . . A 12 A H3' . 11489 1 82 . 1 1 12 12 A H4' H 1 4.409 0.03 . 1 . . . A 12 A H4' . 11489 1 83 . 1 1 12 12 A H5' H 1 4.279 0.03 . 2 . . . A 12 A H5' . 11489 1 84 . 1 1 12 12 A H5'' H 1 4.411 0.03 . 2 . . . A 12 A H5'' . 11489 1 85 . 1 1 12 12 A H8 H 1 8.114 0.03 . 1 . . . A 12 A H8 . 11489 1 86 . 3 2 1 1 GLY HA2 H 1 3.673 0.03 . 2 . . . . 25 GLY HA2 . 11489 1 87 . 3 2 1 1 GLY HA3 H 1 3.621 0.03 . 2 . . . . 25 GLY HA3 . 11489 1 88 . 3 2 2 2 GLN HA H 1 3.919 0.03 . 1 . . . . 26 GLN HA . 11489 1 89 . 3 2 2 2 GLN HB2 H 1 1.627 0.03 . 1 . . . . 26 GLN HB2 . 11489 1 90 . 3 2 2 2 GLN HB3 H 1 1.627 0.03 . 1 . . . . 26 GLN HB3 . 11489 1 91 . 3 2 2 2 GLN HG2 H 1 1.905 0.03 . 1 . . . . 26 GLN HG2 . 11489 1 92 . 3 2 2 2 GLN HG3 H 1 1.905 0.03 . 1 . . . . 26 GLN HG3 . 11489 1 93 . 3 2 3 3 TRP HA H 1 4.129 0.03 . 1 . . . . 27 TRP HA . 11489 1 94 . 3 2 3 3 TRP HB2 H 1 2.793 0.03 . 2 . . . . 27 TRP HB2 . 11489 1 95 . 3 2 3 3 TRP HB3 H 1 2.652 0.03 . 2 . . . . 27 TRP HB3 . 11489 1 96 . 3 2 3 3 TRP HD1 H 1 6.519 0.03 . 1 . . . . 27 TRP HD1 . 11489 1 97 . 3 2 3 3 TRP HE3 H 1 6.978 0.03 . 1 . . . . 27 TRP HE3 . 11489 1 98 . 3 2 3 3 TRP HZ2 H 1 6.848 0.03 . 1 . . . . 27 TRP HZ2 . 11489 1 99 . 3 2 3 3 TRP HZ3 H 1 6.459 0.03 . 1 . . . . 27 TRP HZ3 . 11489 1 100 . 3 2 3 3 TRP HH2 H 1 6.581 0.03 . 1 . . . . 27 TRP HH2 . 11489 1 101 . 3 2 4 4 ASN HA H 1 4.151 0.03 . 1 . . . . 28 ASN HA . 11489 1 102 . 3 2 4 4 ASN HB2 H 1 2.209 0.03 . 2 . . . . 28 ASN HB2 . 11489 1 103 . 3 2 4 4 ASN HB3 H 1 2.164 0.03 . 2 . . . . 28 ASN HB3 . 11489 1 104 . 3 2 5 5 LYS HA H 1 3.934 0.03 . 1 . . . . 29 LYS HA . 11489 1 105 . 3 2 5 5 LYS HB2 H 1 1.428 0.03 . 2 . . . . 29 LYS HB2 . 11489 1 106 . 3 2 5 5 LYS HB3 H 1 1.294 0.03 . 2 . . . . 29 LYS HB3 . 11489 1 107 . 3 2 5 5 LYS HG2 H 1 1.066 0.03 . 1 . . . . 29 LYS HG2 . 11489 1 108 . 3 2 5 5 LYS HG3 H 1 1.066 0.03 . 1 . . . . 29 LYS HG3 . 11489 1 109 . 3 2 5 5 LYS HD2 H 1 1.405 0.03 . 1 . . . . 29 LYS HD2 . 11489 1 110 . 3 2 5 5 LYS HD3 H 1 1.405 0.03 . 1 . . . . 29 LYS HD3 . 11489 1 111 . 3 2 5 5 LYS HE2 H 1 2.752 0.03 . 1 . . . . 29 LYS HE2 . 11489 1 112 . 3 2 5 5 LYS HE3 H 1 2.752 0.03 . 1 . . . . 29 LYS HE3 . 11489 1 113 . 3 2 6 6 PRO HA H 1 4.197 0.03 . 1 . . . . 30 PRO HA . 11489 1 114 . 3 2 6 6 PRO HB2 H 1 2.072 0.03 . 2 . . . . 30 PRO HB2 . 11489 1 115 . 3 2 6 6 PRO HB3 H 1 1.704 0.03 . 2 . . . . 30 PRO HB3 . 11489 1 116 . 3 2 6 6 PRO HG2 H 1 1.713 0.03 . 1 . . . . 30 PRO HG2 . 11489 1 117 . 3 2 6 6 PRO HG3 H 1 1.713 0.03 . 1 . . . . 30 PRO HG3 . 11489 1 118 . 3 2 6 6 PRO HD2 H 1 3.424 0.03 . 2 . . . . 30 PRO HD2 . 11489 1 119 . 3 2 6 6 PRO HD3 H 1 3.264 0.03 . 2 . . . . 30 PRO HD3 . 11489 1 120 . 3 2 7 7 SER HA H 1 4.302 0.03 . 1 . . . . 31 SER HA . 11489 1 121 . 3 2 7 7 SER HB2 H 1 3.729 0.03 . 1 . . . . 31 SER HB2 . 11489 1 122 . 3 2 7 7 SER HB3 H 1 3.729 0.03 . 1 . . . . 31 SER HB3 . 11489 1 123 . 3 2 8 8 LYS HA H 1 4.555 0.03 . 1 . . . . 32 LYS HA . 11489 1 124 . 3 2 8 8 LYS HB2 H 1 1.762 0.03 . 2 . . . . 32 LYS HB2 . 11489 1 125 . 3 2 8 8 LYS HB3 H 1 1.661 0.03 . 2 . . . . 32 LYS HB3 . 11489 1 126 . 3 2 8 8 LYS HG2 H 1 1.399 0.03 . 1 . . . . 32 LYS HG2 . 11489 1 127 . 3 2 8 8 LYS HG3 H 1 1.399 0.03 . 1 . . . . 32 LYS HG3 . 11489 1 128 . 3 2 8 8 LYS HD2 H 1 1.65 0.03 . 1 . . . . 32 LYS HD2 . 11489 1 129 . 3 2 8 8 LYS HD3 H 1 1.65 0.03 . 1 . . . . 32 LYS HD3 . 11489 1 130 . 3 2 8 8 LYS HE2 H 1 2.954 0.03 . 1 . . . . 32 LYS HE2 . 11489 1 131 . 3 2 8 8 LYS HE3 H 1 2.954 0.03 . 1 . . . . 32 LYS HE3 . 11489 1 132 . 3 2 9 9 PRO HA H 1 4.36 0.03 . 1 . . . . 33 PRO HA . 11489 1 133 . 3 2 9 9 PRO HB2 H 1 2.253 0.03 . 2 . . . . 33 PRO HB2 . 11489 1 134 . 3 2 9 9 PRO HB3 H 1 1.849 0.03 . 2 . . . . 33 PRO HB3 . 11489 1 135 . 3 2 9 9 PRO HG2 H 1 1.984 0.03 . 2 . . . . 33 PRO HG2 . 11489 1 136 . 3 2 9 9 PRO HG3 H 1 1.948 0.03 . 2 . . . . 33 PRO HG3 . 11489 1 137 . 3 2 9 9 PRO HD2 H 1 3.762 0.03 . 2 . . . . 33 PRO HD2 . 11489 1 138 . 3 2 9 9 PRO HD3 H 1 3.575 0.03 . 2 . . . . 33 PRO HD3 . 11489 1 139 . 3 2 10 10 LYS HA H 1 4.361 0.03 . 1 . . . . 34 LYS HA . 11489 1 140 . 3 2 10 10 LYS HB2 H 1 1.86 0.03 . 2 . . . . 34 LYS HB2 . 11489 1 141 . 3 2 10 10 LYS HB3 H 1 1.759 0.03 . 2 . . . . 34 LYS HB3 . 11489 1 142 . 3 2 10 10 LYS HG2 H 1 1.48 0.03 . 2 . . . . 34 LYS HG2 . 11489 1 143 . 3 2 10 10 LYS HG3 H 1 1.432 0.03 . 2 . . . . 34 LYS HG3 . 11489 1 144 . 3 2 10 10 LYS HD2 H 1 1.673 0.03 . 1 . . . . 34 LYS HD2 . 11489 1 145 . 3 2 10 10 LYS HD3 H 1 1.673 0.03 . 1 . . . . 34 LYS HD3 . 11489 1 146 . 3 2 10 10 LYS HE2 H 1 2.996 0.03 . 1 . . . . 34 LYS HE2 . 11489 1 147 . 3 2 10 10 LYS HE3 H 1 2.996 0.03 . 1 . . . . 34 LYS HE3 . 11489 1 148 . 3 2 11 11 THR HA H 1 4.354 0.03 . 1 . . . . 35 THR HA . 11489 1 149 . 3 2 11 11 THR HB H 1 4.255 0.03 . 1 . . . . 35 THR HB . 11489 1 150 . 3 2 11 11 THR HG21 H 1 1.169 0.03 . 1 . . . . 35 THR HG2 . 11489 1 151 . 3 2 11 11 THR HG22 H 1 1.169 0.03 . 1 . . . . 35 THR HG2 . 11489 1 152 . 3 2 11 11 THR HG23 H 1 1.169 0.03 . 1 . . . . 35 THR HG2 . 11489 1 153 . 3 2 12 12 ASN HA H 1 4.47 0.03 . 1 . . . . 36 ASN HA . 11489 1 154 . 3 2 12 12 ASN HB2 H 1 2.757 0.03 . 2 . . . . 36 ASN HB2 . 11489 1 155 . 3 2 12 12 ASN HB3 H 1 2.686 0.03 . 2 . . . . 36 ASN HB3 . 11489 1 stop_ save_