data_16405 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16405 _Entry.Title ; Solution Structure of the Tandem UIM Domain of Ataxin-3 Complexed with Ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-12 _Entry.Accession_date 2009-07-12 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _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 _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 Chenjie Zhou . . . 16405 2 Aixin Song . . . 16405 3 Donghai Lin . . . 16405 4 Hongyu Hu . . . 16405 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' . 16405 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ataxin-3 . 16405 Ubiquitin-binding . 16405 UIM . 16405 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16405 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 133 16405 '15N chemical shifts' 41 16405 '1H chemical shifts' 241 16405 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 . . 2012-08-03 2009-07-12 original author . 16405 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KLZ 'BMRB Entry Tracking System' 16405 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16405 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20949063 _Citation.Full_citation . _Citation.Title 'Structural Transformation of the Tandem Ubiquitin-Interacting Motifs in Ataxin-3 and Their Cooperative Interactions with Ubiquitin Chains' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue 10 _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 e13202 _Citation.Page_last e13202 _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 Ai-Xin Song . . . 16405 1 2 Chen-Jie Zhou . . . 16405 1 3 Yu Peng . . . 16405 1 4 Xue-Chao Gao . . . 16405 1 5 Zi-Ren Zhou . . . 16405 1 6 Qing-Shan Fu . . . 16405 1 7 Jing Hong . . . 16405 1 8 Dong-Hai Lin . . . 16405 1 9 Hong-Yu Hu . . . 16405 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16405 _Assembly.ID 1 _Assembly.Name 'Ataxin-3/Ubiquitin complex' _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 'Ataxin-3/Ubiquitin complex' 1 $entity A . yes native no no . . . 16405 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16405 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ataxin-3/Ubiquitin complex' _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 ; GSLDEDEEDLQRALALSRQE IDMEDEEADLRRAIQLSMQG SSRNLE ; _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 46 _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 5268.689 _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 2KLZ . "Solution Structure Of The Tandem Uim Domain Of Ataxin-3 Complexed With Ubiquitin" . . . . . 100.00 52 100.00 100.00 1.16e-20 . . . . 16405 1 2 no GB ADD00635 . "ataxin 3 variant ref [Homo sapiens]" . . . . . 93.48 337 97.67 100.00 9.37e-17 . . . . 16405 1 3 no GB EHB02478 . "Ataxin-3 [Heterocephalus glaber]" . . . . . 91.30 373 97.62 97.62 1.47e-15 . . . . 16405 1 4 no GB ELW55804 . "Ataxin-3 [Tupaia chinensis]" . . . . . 86.96 254 97.50 97.50 1.36e-14 . . . . 16405 1 5 no REF XP_004584394 . "PREDICTED: ataxin-3 isoform X6 [Ochotona princeps]" . . . . . 84.78 296 97.44 97.44 1.13e-13 . . . . 16405 1 6 no REF XP_004681665 . "PREDICTED: ataxin-3 isoform X1 [Condylura cristata]" . . . . . 93.48 363 97.67 100.00 9.27e-17 . . . . 16405 1 7 no REF XP_004681676 . "PREDICTED: ataxin-3 isoform X3 [Condylura cristata]" . . . . . 93.48 184 97.67 100.00 3.17e-17 . . . . 16405 1 8 no REF XP_004837073 . "PREDICTED: ataxin-3 isoform X1 [Heterocephalus glaber]" . . . . . 91.30 354 97.62 97.62 1.81e-15 . . . . 16405 1 9 no REF XP_009004709 . "PREDICTED: ataxin-3 isoform X4 [Callithrix jacchus]" . . . . . 84.78 296 97.44 97.44 9.61e-14 . . . . 16405 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16405 1 2 . SER . 16405 1 3 . LEU . 16405 1 4 . ASP . 16405 1 5 . GLU . 16405 1 6 . ASP . 16405 1 7 . GLU . 16405 1 8 . GLU . 16405 1 9 . ASP . 16405 1 10 . LEU . 16405 1 11 . GLN . 16405 1 12 . ARG . 16405 1 13 . ALA . 16405 1 14 . LEU . 16405 1 15 . ALA . 16405 1 16 . LEU . 16405 1 17 . SER . 16405 1 18 . ARG . 16405 1 19 . GLN . 16405 1 20 . GLU . 16405 1 21 . ILE . 16405 1 22 . ASP . 16405 1 23 . MET . 16405 1 24 . GLU . 16405 1 25 . ASP . 16405 1 26 . GLU . 16405 1 27 . GLU . 16405 1 28 . ALA . 16405 1 29 . ASP . 16405 1 30 . LEU . 16405 1 31 . ARG . 16405 1 32 . ARG . 16405 1 33 . ALA . 16405 1 34 . ILE . 16405 1 35 . GLN . 16405 1 36 . LEU . 16405 1 37 . SER . 16405 1 38 . MET . 16405 1 39 . GLN . 16405 1 40 . GLY . 16405 1 41 . SER . 16405 1 42 . SER . 16405 1 43 . ARG . 16405 1 44 . ASN . 16405 1 45 . LEU . 16405 1 46 . GLU . 16405 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 16405 1 . SER 2 2 16405 1 . LEU 3 3 16405 1 . ASP 4 4 16405 1 . GLU 5 5 16405 1 . ASP 6 6 16405 1 . GLU 7 7 16405 1 . GLU 8 8 16405 1 . ASP 9 9 16405 1 . LEU 10 10 16405 1 . GLN 11 11 16405 1 . ARG 12 12 16405 1 . ALA 13 13 16405 1 . LEU 14 14 16405 1 . ALA 15 15 16405 1 . LEU 16 16 16405 1 . SER 17 17 16405 1 . ARG 18 18 16405 1 . GLN 19 19 16405 1 . GLU 20 20 16405 1 . ILE 21 21 16405 1 . ASP 22 22 16405 1 . MET 23 23 16405 1 . GLU 24 24 16405 1 . ASP 25 25 16405 1 . GLU 26 26 16405 1 . GLU 27 27 16405 1 . ALA 28 28 16405 1 . ASP 29 29 16405 1 . LEU 30 30 16405 1 . ARG 31 31 16405 1 . ARG 32 32 16405 1 . ALA 33 33 16405 1 . ILE 34 34 16405 1 . GLN 35 35 16405 1 . LEU 36 36 16405 1 . SER 37 37 16405 1 . MET 38 38 16405 1 . GLN 39 39 16405 1 . GLY 40 40 16405 1 . SER 41 41 16405 1 . SER 42 42 16405 1 . ARG 43 43 16405 1 . ASN 44 44 16405 1 . LEU 45 45 16405 1 . GLU 46 46 16405 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 16405 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16405 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 16405 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGBTNH . . . . . . 16405 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16405 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 16405 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16405 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16405 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16405 1 5 ubiquitin 'natural abundance' . . . . . . 4 . . mM . . . . 16405 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16405 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 16405 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16405 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16405 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16405 2 5 ubiquitin 'natural abundance' . . . . . . 4 . . mM . . . . 16405 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 16405 _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' 120 . mM 16405 1 pH 6.5 . pH 16405 1 pressure 1 . atm 16405 1 temperature 298 . K 16405 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16405 _Software.ID 1 _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' . . 16405 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16405 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16405 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16405 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16405 2 'data analysis' 16405 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16405 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16405 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16405 3 'structure solution' 16405 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 16405 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 16405 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16405 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 16405 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16405 _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 Varian INOVA . 600 . . . 16405 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 16405 _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 . . . . . . . . . . . . . . . . 16405 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 1 4 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 1 5 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16405 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 16405 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.25144 . . . . . . . . . 16405 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16405 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.10132 . . . . . . . . . 16405 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 16405 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16405 1 2 '3D CBCA(CO)NH' . . . 16405 1 3 '3D HNCACB' . . . 16405 1 4 '3D H(CCO)NH' . . . 16405 1 5 '3D C(CO)NH' . . . 16405 1 6 '3D HCCH-TOCSY' . . . 16405 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 SER HA H 1 4.523 0.009 . 1 . . . . 2 Ser HA . 16405 1 2 . 1 1 2 2 SER HB2 H 1 3.952 0.005 . 2 . . . . 2 Ser HB2 . 16405 1 3 . 1 1 2 2 SER CA C 13 58.867 0.104 . 1 . . . . 2 Ser CA . 16405 1 4 . 1 1 2 2 SER CB C 13 64.158 0.128 . 1 . . . . 2 Ser CB . 16405 1 5 . 1 1 3 3 LEU H H 1 8.511 0.011 . 1 . . . . 3 Leu HN . 16405 1 6 . 1 1 3 3 LEU HA H 1 4.405 0.017 . 1 . . . . 3 Leu HA . 16405 1 7 . 1 1 3 3 LEU HB2 H 1 1.686 0.008 . 2 . . . . 3 Leu HB2 . 16405 1 8 . 1 1 3 3 LEU HD11 H 1 0.968 0.004 . 2 . . . . 3 Leu HD11 . 16405 1 9 . 1 1 3 3 LEU HD12 H 1 0.968 0.004 . 2 . . . . 3 Leu HD11 . 16405 1 10 . 1 1 3 3 LEU HD13 H 1 0.968 0.004 . 2 . . . . 3 Leu HD11 . 16405 1 11 . 1 1 3 3 LEU HD21 H 1 0.913 0.011 . 2 . . . . 3 Leu HD21 . 16405 1 12 . 1 1 3 3 LEU HD22 H 1 0.913 0.011 . 2 . . . . 3 Leu HD21 . 16405 1 13 . 1 1 3 3 LEU HD23 H 1 0.913 0.011 . 2 . . . . 3 Leu HD21 . 16405 1 14 . 1 1 3 3 LEU HG H 1 1.671 0.013 . 1 . . . . 3 Leu HG . 16405 1 15 . 1 1 3 3 LEU CA C 13 55.812 0.042 . 1 . . . . 3 Leu CA . 16405 1 16 . 1 1 3 3 LEU CB C 13 42.235 0.071 . 1 . . . . 3 Leu CB . 16405 1 17 . 1 1 3 3 LEU CD1 C 13 25.114 0.059 . 2 . . . . 3 Leu CD1 . 16405 1 18 . 1 1 3 3 LEU CD2 C 13 23.576 0.079 . 2 . . . . 3 Leu CD2 . 16405 1 19 . 1 1 3 3 LEU CG C 13 27.097 0.072 . 1 . . . . 3 Leu CG . 16405 1 20 . 1 1 3 3 LEU N N 15 123.175 0.101 . 1 . . . . 3 Leu N . 16405 1 21 . 1 1 4 4 ASP H H 1 8.259 0.017 . 1 . . . . 4 Asp HN . 16405 1 22 . 1 1 4 4 ASP HA H 1 4.607 0.014 . 1 . . . . 4 Asp HA . 16405 1 23 . 1 1 4 4 ASP HB2 H 1 2.774 0.018 . 2 . . . . 4 Asp HB2 . 16405 1 24 . 1 1 4 4 ASP CA C 13 55.476 0.330 . 1 . . . . 4 Asp CA . 16405 1 25 . 1 1 4 4 ASP CB C 13 41.048 0.061 . 1 . . . . 4 Asp CB . 16405 1 26 . 1 1 4 4 ASP N N 15 120.189 0.174 . 1 . . . . 4 Asp N . 16405 1 27 . 1 1 5 5 GLU H H 1 8.394 0.037 . 1 . . . . 5 Glu HN . 16405 1 28 . 1 1 5 5 GLU HA H 1 4.212 0.012 . 1 . . . . 5 Glu HA . 16405 1 29 . 1 1 5 5 GLU HB2 H 1 2.034 0.021 . 2 . . . . 5 Glu HB2 . 16405 1 30 . 1 1 5 5 GLU HG2 H 1 2.329 0.004 . 2 . . . . 5 Glu HG2 . 16405 1 31 . 1 1 5 5 GLU CA C 13 58.004 0.052 . 1 . . . . 5 Glu CA . 16405 1 32 . 1 1 5 5 GLU CB C 13 30.064 0.084 . 1 . . . . 5 Glu CB . 16405 1 33 . 1 1 5 5 GLU CG C 13 36.635 0.121 . 1 . . . . 5 Glu CG . 16405 1 34 . 1 1 5 5 GLU N N 15 121.486 0.200 . 1 . . . . 5 Glu N . 16405 1 35 . 1 1 6 6 ASP H H 1 8.351 0.019 . 1 . . . . 6 Asp HN . 16405 1 36 . 1 1 6 6 ASP HA H 1 4.606 0.010 . 1 . . . . 6 Asp HA . 16405 1 37 . 1 1 6 6 ASP HB2 H 1 2.790 0.007 . 2 . . . . 6 Asp HB2 . 16405 1 38 . 1 1 6 6 ASP CA C 13 55.634 0.049 . 1 . . . . 6 Asp CA . 16405 1 39 . 1 1 6 6 ASP CB C 13 40.983 0.100 . 1 . . . . 6 Asp CB . 16405 1 40 . 1 1 6 6 ASP N N 15 120.066 0.042 . 1 . . . . 6 Asp N . 16405 1 41 . 1 1 7 7 GLU H H 1 8.129 0.019 . 1 . . . . 7 Glu HN . 16405 1 42 . 1 1 7 7 GLU HA H 1 4.274 0.009 . 1 . . . . 7 Glu HA . 16405 1 43 . 1 1 7 7 GLU HB2 H 1 2.135 0.016 . 2 . . . . 7 Glu HB2 . 16405 1 44 . 1 1 7 7 GLU HG2 H 1 2.357 0.006 . 2 . . . . 7 Glu HG2 . 16405 1 45 . 1 1 7 7 GLU CA C 13 57.587 0.143 . 1 . . . . 7 Glu CA . 16405 1 46 . 1 1 7 7 GLU CB C 13 29.990 0.094 . 1 . . . . 7 Glu CB . 16405 1 47 . 1 1 7 7 GLU CG C 13 36.276 0.000 . 1 . . . . 7 Glu CG . 16405 1 48 . 1 1 7 7 GLU N N 15 121.784 0.065 . 1 . . . . 7 Glu N . 16405 1 49 . 1 1 8 8 GLU H H 1 8.394 0.015 . 1 . . . . 8 Glu HN . 16405 1 50 . 1 1 8 8 GLU HA H 1 4.095 0.010 . 1 . . . . 8 Glu HA . 16405 1 51 . 1 1 8 8 GLU HB2 H 1 2.116 0.011 . 2 . . . . 8 Glu HB2 . 16405 1 52 . 1 1 8 8 GLU HG2 H 1 2.343 0.014 . 2 . . . . 8 Glu HG2 . 16405 1 53 . 1 1 8 8 GLU CA C 13 59.215 0.057 . 1 . . . . 8 Glu CA . 16405 1 54 . 1 1 8 8 GLU CB C 13 29.677 0.122 . 1 . . . . 8 Glu CB . 16405 1 55 . 1 1 8 8 GLU CG C 13 36.495 0.010 . 1 . . . . 8 Glu CG . 16405 1 56 . 1 1 8 8 GLU N N 15 121.542 0.072 . 1 . . . . 8 Glu N . 16405 1 57 . 1 1 9 9 ASP H H 1 8.425 0.007 . 1 . . . . 9 Asp HN . 16405 1 58 . 1 1 9 9 ASP HA H 1 4.453 0.011 . 1 . . . . 9 Asp HA . 16405 1 59 . 1 1 9 9 ASP HB2 H 1 2.805 0.028 . 2 . . . . 9 Asp HB2 . 16405 1 60 . 1 1 9 9 ASP HB3 H 1 2.667 0.013 . 2 . . . . 9 Asp HB3 . 16405 1 61 . 1 1 9 9 ASP CA C 13 57.015 0.078 . 1 . . . . 9 Asp CA . 16405 1 62 . 1 1 9 9 ASP CB C 13 40.237 0.053 . 1 . . . . 9 Asp CB . 16405 1 63 . 1 1 9 9 ASP N N 15 120.573 0.086 . 1 . . . . 9 Asp N . 16405 1 64 . 1 1 10 10 LEU H H 1 7.907 0.018 . 1 . . . . 10 Leu HN . 16405 1 65 . 1 1 10 10 LEU HA H 1 4.056 0.014 . 1 . . . . 10 Leu HA . 16405 1 66 . 1 1 10 10 LEU HB2 H 1 1.946 0.010 . 2 . . . . 10 Leu HB2 . 16405 1 67 . 1 1 10 10 LEU HB3 H 1 1.613 0.016 . 2 . . . . 10 Leu HB3 . 16405 1 68 . 1 1 10 10 LEU HD11 H 1 0.900 0.012 . 2 . . . . 10 Leu HD11 . 16405 1 69 . 1 1 10 10 LEU HD12 H 1 0.900 0.012 . 2 . . . . 10 Leu HD11 . 16405 1 70 . 1 1 10 10 LEU HD13 H 1 0.900 0.012 . 2 . . . . 10 Leu HD11 . 16405 1 71 . 1 1 10 10 LEU HD21 H 1 0.854 0.007 . 2 . . . . 10 Leu HD21 . 16405 1 72 . 1 1 10 10 LEU HD22 H 1 0.854 0.007 . 2 . . . . 10 Leu HD21 . 16405 1 73 . 1 1 10 10 LEU HD23 H 1 0.854 0.007 . 2 . . . . 10 Leu HD21 . 16405 1 74 . 1 1 10 10 LEU HG H 1 1.642 0.009 . 1 . . . . 10 Leu HG . 16405 1 75 . 1 1 10 10 LEU CA C 13 58.257 0.082 . 1 . . . . 10 Leu CA . 16405 1 76 . 1 1 10 10 LEU CB C 13 41.774 0.070 . 1 . . . . 10 Leu CB . 16405 1 77 . 1 1 10 10 LEU CD1 C 13 25.009 0.059 . 2 . . . . 10 Leu CD1 . 16405 1 78 . 1 1 10 10 LEU CD2 C 13 24.175 0.093 . 2 . . . . 10 Leu CD2 . 16405 1 79 . 1 1 10 10 LEU CG C 13 27.099 0.137 . 1 . . . . 10 Leu CG . 16405 1 80 . 1 1 10 10 LEU N N 15 121.622 0.090 . 1 . . . . 10 Leu N . 16405 1 81 . 1 1 11 11 GLN H H 1 8.275 0.015 . 1 . . . . 11 Gln HN . 16405 1 82 . 1 1 11 11 GLN HA H 1 4.007 0.008 . 1 . . . . 11 Gln HA . 16405 1 83 . 1 1 11 11 GLN HB2 H 1 2.195 0.018 . 2 . . . . 11 Gln HB2 . 16405 1 84 . 1 1 11 11 GLN HG2 H 1 2.555 0.012 . 2 . . . . 11 Gln HG2 . 16405 1 85 . 1 1 11 11 GLN CA C 13 58.596 0.117 . 1 . . . . 11 Gln CA . 16405 1 86 . 1 1 11 11 GLN CB C 13 27.798 0.058 . 1 . . . . 11 Gln CB . 16405 1 87 . 1 1 11 11 GLN CG C 13 33.701 0.001 . 1 . . . . 11 Gln CG . 16405 1 88 . 1 1 11 11 GLN N N 15 116.597 0.075 . 1 . . . . 11 Gln N . 16405 1 89 . 1 1 12 12 ARG H H 1 8.217 0.011 . 1 . . . . 12 Arg HN . 16405 1 90 . 1 1 12 12 ARG HA H 1 4.121 0.008 . 1 . . . . 12 Arg HA . 16405 1 91 . 1 1 12 12 ARG HB2 H 1 2.004 0.009 . 2 . . . . 12 Arg HB2 . 16405 1 92 . 1 1 12 12 ARG HD2 H 1 3.292 0.006 . 2 . . . . 12 Arg HD2 . 16405 1 93 . 1 1 12 12 ARG HG2 H 1 1.822 0.008 . 2 . . . . 12 Arg HG2 . 16405 1 94 . 1 1 12 12 ARG HG3 H 1 1.643 0.009 . 2 . . . . 12 Arg HG3 . 16405 1 95 . 1 1 12 12 ARG CA C 13 59.166 0.056 . 1 . . . . 12 Arg CA . 16405 1 96 . 1 1 12 12 ARG CB C 13 30.277 0.077 . 1 . . . . 12 Arg CB . 16405 1 97 . 1 1 12 12 ARG CD C 13 43.502 0.036 . 1 . . . . 12 Arg CD . 16405 1 98 . 1 1 12 12 ARG CG C 13 27.831 0.048 . 1 . . . . 12 Arg CG . 16405 1 99 . 1 1 12 12 ARG N N 15 120.887 0.079 . 1 . . . . 12 Arg N . 16405 1 100 . 1 1 13 13 ALA H H 1 8.121 0.015 . 1 . . . . 13 Ala HN . 16405 1 101 . 1 1 13 13 ALA HA H 1 3.992 0.012 . 1 . . . . 13 Ala HA . 16405 1 102 . 1 1 13 13 ALA HB1 H 1 1.423 0.016 . 1 . . . . 13 Ala HB1 . 16405 1 103 . 1 1 13 13 ALA HB2 H 1 1.423 0.016 . 1 . . . . 13 Ala HB1 . 16405 1 104 . 1 1 13 13 ALA HB3 H 1 1.423 0.016 . 1 . . . . 13 Ala HB1 . 16405 1 105 . 1 1 13 13 ALA CA C 13 54.884 0.034 . 1 . . . . 13 Ala CA . 16405 1 106 . 1 1 13 13 ALA CB C 13 19.035 0.126 . 1 . . . . 13 Ala CB . 16405 1 107 . 1 1 13 13 ALA N N 15 122.098 0.067 . 1 . . . . 13 Ala N . 16405 1 108 . 1 1 14 14 LEU H H 1 8.514 0.015 . 1 . . . . 14 Leu HN . 16405 1 109 . 1 1 14 14 LEU HA H 1 3.830 0.008 . 1 . . . . 14 Leu HA . 16405 1 110 . 1 1 14 14 LEU HB2 H 1 1.894 0.010 . 2 . . . . 14 Leu HB2 . 16405 1 111 . 1 1 14 14 LEU HB3 H 1 1.374 0.013 . 2 . . . . 14 Leu HB3 . 16405 1 112 . 1 1 14 14 LEU HD11 H 1 0.862 0.004 . 2 . . . . 14 Leu HD11 . 16405 1 113 . 1 1 14 14 LEU HD12 H 1 0.862 0.004 . 2 . . . . 14 Leu HD11 . 16405 1 114 . 1 1 14 14 LEU HD13 H 1 0.862 0.004 . 2 . . . . 14 Leu HD11 . 16405 1 115 . 1 1 14 14 LEU HD21 H 1 0.707 0.013 . 2 . . . . 14 Leu HD21 . 16405 1 116 . 1 1 14 14 LEU HD22 H 1 0.707 0.013 . 2 . . . . 14 Leu HD21 . 16405 1 117 . 1 1 14 14 LEU HD23 H 1 0.707 0.013 . 2 . . . . 14 Leu HD21 . 16405 1 118 . 1 1 14 14 LEU HG H 1 1.730 0.014 . 1 . . . . 14 Leu HG . 16405 1 119 . 1 1 14 14 LEU CA C 13 57.973 0.070 . 1 . . . . 14 Leu CA . 16405 1 120 . 1 1 14 14 LEU CB C 13 41.791 0.063 . 1 . . . . 14 Leu CB . 16405 1 121 . 1 1 14 14 LEU CD1 C 13 25.689 0.076 . 2 . . . . 14 Leu CD1 . 16405 1 122 . 1 1 14 14 LEU CD2 C 13 23.150 0.063 . 2 . . . . 14 Leu CD2 . 16405 1 123 . 1 1 14 14 LEU CG C 13 26.741 0.060 . 1 . . . . 14 Leu CG . 16405 1 124 . 1 1 14 14 LEU N N 15 119.034 0.100 . 1 . . . . 14 Leu N . 16405 1 125 . 1 1 15 15 ALA H H 1 7.759 0.012 . 1 . . . . 15 Ala HN . 16405 1 126 . 1 1 15 15 ALA HA H 1 4.096 0.009 . 1 . . . . 15 Ala HA . 16405 1 127 . 1 1 15 15 ALA HB1 H 1 1.504 0.010 . 1 . . . . 15 Ala HB1 . 16405 1 128 . 1 1 15 15 ALA HB2 H 1 1.504 0.010 . 1 . . . . 15 Ala HB1 . 16405 1 129 . 1 1 15 15 ALA HB3 H 1 1.504 0.010 . 1 . . . . 15 Ala HB1 . 16405 1 130 . 1 1 15 15 ALA CA C 13 54.962 0.075 . 1 . . . . 15 Ala CA . 16405 1 131 . 1 1 15 15 ALA CB C 13 18.232 0.059 . 1 . . . . 15 Ala CB . 16405 1 132 . 1 1 15 15 ALA N N 15 121.690 0.107 . 1 . . . . 15 Ala N . 16405 1 133 . 1 1 16 16 LEU H H 1 8.158 0.013 . 1 . . . . 16 Leu HN . 16405 1 134 . 1 1 16 16 LEU HA H 1 4.104 0.013 . 1 . . . . 16 Leu HA . 16405 1 135 . 1 1 16 16 LEU HB2 H 1 1.597 0.014 . 2 . . . . 16 Leu HB2 . 16405 1 136 . 1 1 16 16 LEU HB3 H 1 1.450 0.012 . 2 . . . . 16 Leu HB3 . 16405 1 137 . 1 1 16 16 LEU HD11 H 1 0.888 0.002 . 2 . . . . 16 Leu HD11 . 16405 1 138 . 1 1 16 16 LEU HD12 H 1 0.888 0.002 . 2 . . . . 16 Leu HD11 . 16405 1 139 . 1 1 16 16 LEU HD13 H 1 0.888 0.002 . 2 . . . . 16 Leu HD11 . 16405 1 140 . 1 1 16 16 LEU HD21 H 1 0.878 0.011 . 2 . . . . 16 Leu HD21 . 16405 1 141 . 1 1 16 16 LEU HD22 H 1 0.878 0.011 . 2 . . . . 16 Leu HD21 . 16405 1 142 . 1 1 16 16 LEU HD23 H 1 0.878 0.011 . 2 . . . . 16 Leu HD21 . 16405 1 143 . 1 1 16 16 LEU HG H 1 1.680 0.010 . 1 . . . . 16 Leu HG . 16405 1 144 . 1 1 16 16 LEU CA C 13 57.297 0.066 . 1 . . . . 16 Leu CA . 16405 1 145 . 1 1 16 16 LEU CB C 13 41.966 0.089 . 1 . . . . 16 Leu CB . 16405 1 146 . 1 1 16 16 LEU CD1 C 13 24.950 0.012 . 2 . . . . 16 Leu CD1 . 16405 1 147 . 1 1 16 16 LEU CD2 C 13 23.629 0.078 . 2 . . . . 16 Leu CD2 . 16405 1 148 . 1 1 16 16 LEU CG C 13 26.840 0.091 . 1 . . . . 16 Leu CG . 16405 1 149 . 1 1 16 16 LEU N N 15 120.012 0.088 . 1 . . . . 16 Leu N . 16405 1 150 . 1 1 17 17 SER H H 1 8.031 0.019 . 1 . . . . 17 Ser HN . 16405 1 151 . 1 1 17 17 SER HA H 1 4.189 0.010 . 1 . . . . 17 Ser HA . 16405 1 152 . 1 1 17 17 SER HB2 H 1 4.002 0.017 . 2 . . . . 17 Ser HB2 . 16405 1 153 . 1 1 17 17 SER HB3 H 1 3.727 0.062 . 2 . . . . 17 Ser HB3 . 16405 1 154 . 1 1 17 17 SER CA C 13 60.232 0.086 . 1 . . . . 17 Ser CA . 16405 1 155 . 1 1 17 17 SER CB C 13 63.551 0.033 . 1 . . . . 17 Ser CB . 16405 1 156 . 1 1 17 17 SER N N 15 113.990 0.120 . 1 . . . . 17 Ser N . 16405 1 157 . 1 1 18 18 ARG H H 1 7.649 0.026 . 1 . . . . 18 Arg HN . 16405 1 158 . 1 1 18 18 ARG HA H 1 4.162 0.022 . 1 . . . . 18 Arg HA . 16405 1 159 . 1 1 18 18 ARG HB2 H 1 1.904 0.005 . 2 . . . . 18 Arg HB2 . 16405 1 160 . 1 1 18 18 ARG HD2 H 1 3.236 0.007 . 2 . . . . 18 Arg HD2 . 16405 1 161 . 1 1 18 18 ARG HG2 H 1 1.778 0.004 . 2 . . . . 18 Arg HG2 . 16405 1 162 . 1 1 18 18 ARG HG3 H 1 1.584 0.019 . 2 . . . . 18 Arg HG3 . 16405 1 163 . 1 1 18 18 ARG CA C 13 57.663 0.089 . 1 . . . . 18 Arg CA . 16405 1 164 . 1 1 18 18 ARG CB C 13 30.723 0.104 . 1 . . . . 18 Arg CB . 16405 1 165 . 1 1 18 18 ARG CD C 13 43.404 0.007 . 1 . . . . 18 Arg CD . 16405 1 166 . 1 1 18 18 ARG CG C 13 27.910 0.019 . 1 . . . . 18 Arg CG . 16405 1 167 . 1 1 18 18 ARG N N 15 121.622 0.084 . 1 . . . . 18 Arg N . 16405 1 168 . 1 1 19 19 GLN H H 1 7.878 0.014 . 1 . . . . 19 Gln HN . 16405 1 169 . 1 1 19 19 GLN HA H 1 4.261 0.007 . 1 . . . . 19 Gln HA . 16405 1 170 . 1 1 19 19 GLN HB2 H 1 2.185 0.016 . 2 . . . . 19 Gln HB2 . 16405 1 171 . 1 1 19 19 GLN HG2 H 1 2.481 0.012 . 2 . . . . 19 Gln HG2 . 16405 1 172 . 1 1 19 19 GLN CA C 13 57.189 0.105 . 1 . . . . 19 Gln CA . 16405 1 173 . 1 1 19 19 GLN CB C 13 29.060 0.125 . 1 . . . . 19 Gln CB . 16405 1 174 . 1 1 19 19 GLN CG C 13 34.143 0.004 . 1 . . . . 19 Gln CG . 16405 1 175 . 1 1 19 19 GLN N N 15 119.140 0.038 . 1 . . . . 19 Gln N . 16405 1 176 . 1 1 20 20 GLU H H 1 8.058 0.016 . 1 . . . . 20 Glu HN . 16405 1 177 . 1 1 20 20 GLU HA H 1 4.282 0.010 . 1 . . . . 20 Glu HA . 16405 1 178 . 1 1 20 20 GLU HB2 H 1 2.131 0.012 . 2 . . . . 20 Glu HB2 . 16405 1 179 . 1 1 20 20 GLU HG2 H 1 2.420 0.008 . 2 . . . . 20 Glu HG2 . 16405 1 180 . 1 1 20 20 GLU CA C 13 57.331 0.181 . 1 . . . . 20 Glu CA . 16405 1 181 . 1 1 20 20 GLU CB C 13 30.116 0.089 . 1 . . . . 20 Glu CB . 16405 1 182 . 1 1 20 20 GLU CG C 13 36.553 0.000 . 1 . . . . 20 Glu CG . 16405 1 183 . 1 1 20 20 GLU N N 15 119.253 0.066 . 1 . . . . 20 Glu N . 16405 1 184 . 1 1 21 21 ILE H H 1 7.681 0.011 . 1 . . . . 21 Ile HN . 16405 1 185 . 1 1 21 21 ILE HA H 1 4.217 0.015 . 1 . . . . 21 Ile HA . 16405 1 186 . 1 1 21 21 ILE HB H 1 1.908 0.009 . 1 . . . . 21 Ile HB . 16405 1 187 . 1 1 21 21 ILE HD11 H 1 0.875 0.011 . 1 . . . . 21 Ile HD11 . 16405 1 188 . 1 1 21 21 ILE HD12 H 1 0.875 0.011 . 1 . . . . 21 Ile HD11 . 16405 1 189 . 1 1 21 21 ILE HD13 H 1 0.875 0.011 . 1 . . . . 21 Ile HD11 . 16405 1 190 . 1 1 21 21 ILE HG12 H 1 1.492 0.010 . 2 . . . . 21 Ile HG12 . 16405 1 191 . 1 1 21 21 ILE HG13 H 1 1.201 0.011 . 2 . . . . 21 Ile HG13 . 16405 1 192 . 1 1 21 21 ILE HG21 H 1 0.936 0.010 . 1 . . . . 21 Ile HG21 . 16405 1 193 . 1 1 21 21 ILE HG22 H 1 0.936 0.010 . 1 . . . . 21 Ile HG21 . 16405 1 194 . 1 1 21 21 ILE HG23 H 1 0.936 0.010 . 1 . . . . 21 Ile HG21 . 16405 1 195 . 1 1 21 21 ILE CA C 13 61.317 0.098 . 1 . . . . 21 Ile CA . 16405 1 196 . 1 1 21 21 ILE CB C 13 39.034 0.096 . 1 . . . . 21 Ile CB . 16405 1 197 . 1 1 21 21 ILE CD1 C 13 13.232 0.068 . 1 . . . . 21 Ile CD1 . 16405 1 198 . 1 1 21 21 ILE CG1 C 13 27.427 0.057 . 1 . . . . 21 Ile CG1 . 16405 1 199 . 1 1 21 21 ILE CG2 C 13 17.614 0.109 . 1 . . . . 21 Ile CG2 . 16405 1 200 . 1 1 21 21 ILE N N 15 119.209 0.072 . 1 . . . . 21 Ile N . 16405 1 201 . 1 1 22 22 ASP H H 1 8.269 0.006 . 1 . . . . 22 Asp HN . 16405 1 202 . 1 1 22 22 ASP HA H 1 4.630 0.006 . 1 . . . . 22 Asp HA . 16405 1 203 . 1 1 22 22 ASP HB2 H 1 2.770 0.018 . 2 . . . . 22 Asp HB2 . 16405 1 204 . 1 1 22 22 ASP HB3 H 1 2.676 0.002 . 2 . . . . 22 Asp HB3 . 16405 1 205 . 1 1 22 22 ASP CA C 13 54.773 0.098 . 1 . . . . 22 Asp CA . 16405 1 206 . 1 1 22 22 ASP CB C 13 41.004 0.014 . 1 . . . . 22 Asp CB . 16405 1 207 . 1 1 22 22 ASP N N 15 123.431 0.069 . 1 . . . . 22 Asp N . 16405 1 208 . 1 1 23 23 MET H H 1 8.245 0.003 . 1 . . . . 23 Met HN . 16405 1 209 . 1 1 23 23 MET HA H 1 4.502 0.006 . 1 . . . . 23 Met HA . 16405 1 210 . 1 1 23 23 MET HB2 H 1 2.162 0.007 . 2 . . . . 23 Met HB2 . 16405 1 211 . 1 1 23 23 MET HB3 H 1 2.073 0.012 . 2 . . . . 23 Met HB3 . 16405 1 212 . 1 1 23 23 MET HG2 H 1 2.662 0.002 . 2 . . . . 23 Met HG2 . 16405 1 213 . 1 1 23 23 MET HG3 H 1 2.593 0.002 . 2 . . . . 23 Met HG3 . 16405 1 214 . 1 1 23 23 MET CA C 13 55.991 0.025 . 1 . . . . 23 Met CA . 16405 1 215 . 1 1 23 23 MET CB C 13 33.158 0.077 . 1 . . . . 23 Met CB . 16405 1 216 . 1 1 23 23 MET CG C 13 32.188 0.047 . 1 . . . . 23 Met CG . 16405 1 217 . 1 1 23 23 MET N N 15 120.730 0.062 . 1 . . . . 23 Met N . 16405 1 218 . 1 1 25 25 ASP HA H 1 4.615 0.000 . 1 . . . . 25 Asp HA . 16405 1 219 . 1 1 25 25 ASP HB2 H 1 2.767 0.000 . 2 . . . . 25 Asp HB2 . 16405 1 220 . 1 1 25 25 ASP CA C 13 55.116 0.145 . 1 . . . . 25 Asp CA . 16405 1 221 . 1 1 25 25 ASP CB C 13 41.181 0.082 . 1 . . . . 25 Asp CB . 16405 1 222 . 1 1 26 26 GLU H H 1 8.545 0.007 . 1 . . . . 26 Glu HN . 16405 1 223 . 1 1 26 26 GLU HA H 1 4.234 0.012 . 1 . . . . 26 Glu HA . 16405 1 224 . 1 1 26 26 GLU HB2 H 1 2.151 0.016 . 2 . . . . 26 Glu HB2 . 16405 1 225 . 1 1 26 26 GLU HG2 H 1 2.367 0.011 . 2 . . . . 26 Glu HG2 . 16405 1 226 . 1 1 26 26 GLU CA C 13 58.892 0.094 . 1 . . . . 26 Glu CA . 16405 1 227 . 1 1 26 26 GLU CB C 13 30.003 0.023 . 1 . . . . 26 Glu CB . 16405 1 228 . 1 1 26 26 GLU CG C 13 36.596 0.007 . 1 . . . . 26 Glu CG . 16405 1 229 . 1 1 26 26 GLU N N 15 121.943 0.112 . 1 . . . . 26 Glu N . 16405 1 230 . 1 1 27 27 GLU H H 1 8.241 0.013 . 1 . . . . 27 Glu HN . 16405 1 231 . 1 1 27 27 GLU HA H 1 4.270 0.008 . 1 . . . . 27 Glu HA . 16405 1 232 . 1 1 27 27 GLU HB2 H 1 2.132 0.008 . 2 . . . . 27 Glu HB2 . 16405 1 233 . 1 1 27 27 GLU HG2 H 1 2.362 0.003 . 2 . . . . 27 Glu HG2 . 16405 1 234 . 1 1 27 27 GLU CA C 13 58.125 0.034 . 1 . . . . 27 Glu CA . 16405 1 235 . 1 1 27 27 GLU CB C 13 29.509 0.186 . 1 . . . . 27 Glu CB . 16405 1 236 . 1 1 27 27 GLU CG C 13 36.443 0.004 . 1 . . . . 27 Glu CG . 16405 1 237 . 1 1 27 27 GLU N N 15 119.703 0.115 . 1 . . . . 27 Glu N . 16405 1 238 . 1 1 28 28 ALA H H 1 8.066 0.025 . 1 . . . . 28 Ala HN . 16405 1 239 . 1 1 28 28 ALA HA H 1 4.092 0.004 . 1 . . . . 28 Ala HA . 16405 1 240 . 1 1 28 28 ALA HB1 H 1 1.547 0.007 . 1 . . . . 28 Ala HB1 . 16405 1 241 . 1 1 28 28 ALA HB2 H 1 1.547 0.007 . 1 . . . . 28 Ala HB1 . 16405 1 242 . 1 1 28 28 ALA HB3 H 1 1.547 0.007 . 1 . . . . 28 Ala HB1 . 16405 1 243 . 1 1 28 28 ALA CA C 13 55.327 0.070 . 1 . . . . 28 Ala CA . 16405 1 244 . 1 1 28 28 ALA CB C 13 18.328 0.114 . 1 . . . . 28 Ala CB . 16405 1 245 . 1 1 28 28 ALA N N 15 123.611 0.077 . 1 . . . . 28 Ala N . 16405 1 246 . 1 1 29 29 ASP H H 1 8.347 0.009 . 1 . . . . 29 Asp HN . 16405 1 247 . 1 1 29 29 ASP HA H 1 4.444 0.015 . 1 . . . . 29 Asp HA . 16405 1 248 . 1 1 29 29 ASP HB2 H 1 2.827 0.007 . 2 . . . . 29 Asp HB2 . 16405 1 249 . 1 1 29 29 ASP HB3 H 1 2.671 0.000 . 2 . . . . 29 Asp HB3 . 16405 1 250 . 1 1 29 29 ASP CB C 13 40.297 0.066 . 1 . . . . 29 Asp CB . 16405 1 251 . 1 1 29 29 ASP N N 15 119.752 0.130 . 1 . . . . 29 Asp N . 16405 1 252 . 1 1 30 30 LEU H H 1 7.922 0.010 . 1 . . . . 30 Leu HN . 16405 1 253 . 1 1 30 30 LEU HA H 1 4.061 0.024 . 1 . . . . 30 Leu HA . 16405 1 254 . 1 1 30 30 LEU HB2 H 1 1.950 0.010 . 2 . . . . 30 Leu HB2 . 16405 1 255 . 1 1 30 30 LEU HB3 H 1 1.641 0.000 . 2 . . . . 30 Leu HB3 . 16405 1 256 . 1 1 30 30 LEU HD11 H 1 0.910 0.001 . 2 . . . . 30 Leu HD11 . 16405 1 257 . 1 1 30 30 LEU HD12 H 1 0.910 0.001 . 2 . . . . 30 Leu HD11 . 16405 1 258 . 1 1 30 30 LEU HD13 H 1 0.910 0.001 . 2 . . . . 30 Leu HD11 . 16405 1 259 . 1 1 30 30 LEU HD21 H 1 0.862 0.002 . 2 . . . . 30 Leu HD21 . 16405 1 260 . 1 1 30 30 LEU HD22 H 1 0.862 0.002 . 2 . . . . 30 Leu HD21 . 16405 1 261 . 1 1 30 30 LEU HD23 H 1 0.862 0.002 . 2 . . . . 30 Leu HD21 . 16405 1 262 . 1 1 30 30 LEU HG H 1 1.674 0.000 . 1 . . . . 30 Leu HG . 16405 1 263 . 1 1 30 30 LEU CA C 13 58.244 0.080 . 1 . . . . 30 Leu CA . 16405 1 264 . 1 1 30 30 LEU CB C 13 41.747 0.064 . 1 . . . . 30 Leu CB . 16405 1 265 . 1 1 30 30 LEU CD1 C 13 25.114 0.000 . 2 . . . . 30 Leu CD1 . 16405 1 266 . 1 1 30 30 LEU CD2 C 13 24.886 0.000 . 2 . . . . 30 Leu CD2 . 16405 1 267 . 1 1 30 30 LEU CG C 13 27.163 0.000 . 1 . . . . 30 Leu CG . 16405 1 268 . 1 1 30 30 LEU N N 15 121.720 0.064 . 1 . . . . 30 Leu N . 16405 1 269 . 1 1 31 31 ARG H H 1 8.140 0.015 . 1 . . . . 31 Arg HN . 16405 1 270 . 1 1 31 31 ARG HA H 1 3.932 0.006 . 1 . . . . 31 Arg HA . 16405 1 271 . 1 1 31 31 ARG HB2 H 1 1.972 0.013 . 2 . . . . 31 Arg HB2 . 16405 1 272 . 1 1 31 31 ARG HD2 H 1 3.301 0.010 . 2 . . . . 31 Arg HD2 . 16405 1 273 . 1 1 31 31 ARG HD3 H 1 3.174 0.022 . 2 . . . . 31 Arg HD3 . 16405 1 274 . 1 1 31 31 ARG HG2 H 1 1.899 0.004 . 2 . . . . 31 Arg HG2 . 16405 1 275 . 1 1 31 31 ARG HG3 H 1 1.614 0.006 . 2 . . . . 31 Arg HG3 . 16405 1 276 . 1 1 31 31 ARG CA C 13 59.759 0.098 . 1 . . . . 31 Arg CA . 16405 1 277 . 1 1 31 31 ARG CB C 13 30.114 0.142 . 1 . . . . 31 Arg CB . 16405 1 278 . 1 1 31 31 ARG CD C 13 43.434 0.027 . 1 . . . . 31 Arg CD . 16405 1 279 . 1 1 31 31 ARG CG C 13 27.934 0.063 . 1 . . . . 31 Arg CG . 16405 1 280 . 1 1 31 31 ARG N N 15 117.225 0.094 . 1 . . . . 31 Arg N . 16405 1 281 . 1 1 32 32 ARG H H 1 8.077 0.007 . 1 . . . . 32 Arg HN . 16405 1 282 . 1 1 32 32 ARG HA H 1 4.110 0.015 . 1 . . . . 32 Arg HA . 16405 1 283 . 1 1 32 32 ARG HB2 H 1 2.013 0.013 . 2 . . . . 32 Arg HB2 . 16405 1 284 . 1 1 32 32 ARG HD2 H 1 3.283 0.014 . 2 . . . . 32 Arg HD2 . 16405 1 285 . 1 1 32 32 ARG HG2 H 1 1.803 0.006 . 2 . . . . 32 Arg HG2 . 16405 1 286 . 1 1 32 32 ARG HG3 H 1 1.626 0.013 . 2 . . . . 32 Arg HG3 . 16405 1 287 . 1 1 32 32 ARG CA C 13 59.063 0.077 . 1 . . . . 32 Arg CA . 16405 1 288 . 1 1 32 32 ARG CB C 13 30.239 0.057 . 1 . . . . 32 Arg CB . 16405 1 289 . 1 1 32 32 ARG CD C 13 43.525 0.071 . 1 . . . . 32 Arg CD . 16405 1 290 . 1 1 32 32 ARG CG C 13 27.792 0.018 . 1 . . . . 32 Arg CG . 16405 1 291 . 1 1 32 32 ARG N N 15 119.931 0.081 . 1 . . . . 32 Arg N . 16405 1 292 . 1 1 33 33 ALA H H 1 8.294 0.014 . 1 . . . . 33 Ala HN . 16405 1 293 . 1 1 33 33 ALA HA H 1 3.902 0.013 . 1 . . . . 33 Ala HA . 16405 1 294 . 1 1 33 33 ALA HB1 H 1 1.413 0.011 . 1 . . . . 33 Ala HB1 . 16405 1 295 . 1 1 33 33 ALA HB2 H 1 1.413 0.011 . 1 . . . . 33 Ala HB1 . 16405 1 296 . 1 1 33 33 ALA HB3 H 1 1.413 0.011 . 1 . . . . 33 Ala HB1 . 16405 1 297 . 1 1 33 33 ALA CA C 13 55.072 0.080 . 1 . . . . 33 Ala CA . 16405 1 298 . 1 1 33 33 ALA CB C 13 19.185 0.130 . 1 . . . . 33 Ala CB . 16405 1 299 . 1 1 33 33 ALA N N 15 122.100 0.072 . 1 . . . . 33 Ala N . 16405 1 300 . 1 1 34 34 ILE H H 1 8.455 0.018 . 1 . . . . 34 Ile HN . 16405 1 301 . 1 1 34 34 ILE HA H 1 3.446 0.010 . 1 . . . . 34 Ile HA . 16405 1 302 . 1 1 34 34 ILE HB H 1 1.981 0.008 . 1 . . . . 34 Ile HB . 16405 1 303 . 1 1 34 34 ILE HD11 H 1 0.762 0.013 . 1 . . . . 34 Ile HD11 . 16405 1 304 . 1 1 34 34 ILE HD12 H 1 0.762 0.013 . 1 . . . . 34 Ile HD11 . 16405 1 305 . 1 1 34 34 ILE HD13 H 1 0.762 0.013 . 1 . . . . 34 Ile HD11 . 16405 1 306 . 1 1 34 34 ILE HG12 H 1 1.694 0.015 . 2 . . . . 34 Ile HG12 . 16405 1 307 . 1 1 34 34 ILE HG13 H 1 0.942 0.013 . 2 . . . . 34 Ile HG13 . 16405 1 308 . 1 1 34 34 ILE HG21 H 1 0.861 0.006 . 1 . . . . 34 Ile HG21 . 16405 1 309 . 1 1 34 34 ILE HG22 H 1 0.861 0.006 . 1 . . . . 34 Ile HG21 . 16405 1 310 . 1 1 34 34 ILE HG23 H 1 0.861 0.006 . 1 . . . . 34 Ile HG21 . 16405 1 311 . 1 1 34 34 ILE CA C 13 65.367 0.862 . 1 . . . . 34 Ile CA . 16405 1 312 . 1 1 34 34 ILE CB C 13 37.549 0.094 . 1 . . . . 34 Ile CB . 16405 1 313 . 1 1 34 34 ILE CD1 C 13 12.825 0.039 . 1 . . . . 34 Ile CD1 . 16405 1 314 . 1 1 34 34 ILE CG1 C 13 29.712 0.059 . 1 . . . . 34 Ile CG1 . 16405 1 315 . 1 1 34 34 ILE CG2 C 13 16.913 0.038 . 1 . . . . 34 Ile CG2 . 16405 1 316 . 1 1 34 34 ILE N N 15 118.896 0.136 . 1 . . . . 34 Ile N . 16405 1 317 . 1 1 35 35 GLN H H 1 7.852 0.012 . 1 . . . . 35 Gln HN . 16405 1 318 . 1 1 35 35 GLN HA H 1 4.022 0.004 . 1 . . . . 35 Gln HA . 16405 1 319 . 1 1 35 35 GLN HB2 H 1 2.183 0.006 . 2 . . . . 35 Gln HB2 . 16405 1 320 . 1 1 35 35 GLN HG2 H 1 2.491 0.005 . 2 . . . . 35 Gln HG2 . 16405 1 321 . 1 1 35 35 GLN CA C 13 59.041 0.070 . 1 . . . . 35 Gln CA . 16405 1 322 . 1 1 35 35 GLN CB C 13 28.370 0.218 . 1 . . . . 35 Gln CB . 16405 1 323 . 1 1 35 35 GLN CG C 13 33.721 0.036 . 1 . . . . 35 Gln CG . 16405 1 324 . 1 1 35 35 GLN N N 15 120.053 0.123 . 1 . . . . 35 Gln N . 16405 1 325 . 1 1 36 36 LEU H H 1 8.450 0.014 . 1 . . . . 36 Leu HN . 16405 1 326 . 1 1 36 36 LEU HA H 1 4.022 0.010 . 1 . . . . 36 Leu HA . 16405 1 327 . 1 1 36 36 LEU HB2 H 1 1.504 0.012 . 2 . . . . 36 Leu HB2 . 16405 1 328 . 1 1 36 36 LEU HB3 H 1 1.302 0.017 . 2 . . . . 36 Leu HB3 . 16405 1 329 . 1 1 36 36 LEU HD11 H 1 0.863 0.007 . 2 . . . . 36 Leu HD11 . 16405 1 330 . 1 1 36 36 LEU HD12 H 1 0.863 0.007 . 2 . . . . 36 Leu HD11 . 16405 1 331 . 1 1 36 36 LEU HD13 H 1 0.863 0.007 . 2 . . . . 36 Leu HD11 . 16405 1 332 . 1 1 36 36 LEU HD21 H 1 0.875 0.003 . 2 . . . . 36 Leu HD21 . 16405 1 333 . 1 1 36 36 LEU HD22 H 1 0.875 0.003 . 2 . . . . 36 Leu HD21 . 16405 1 334 . 1 1 36 36 LEU HD23 H 1 0.875 0.003 . 2 . . . . 36 Leu HD21 . 16405 1 335 . 1 1 36 36 LEU HG H 1 1.692 0.007 . 1 . . . . 36 Leu HG . 16405 1 336 . 1 1 36 36 LEU CA C 13 57.492 0.031 . 1 . . . . 36 Leu CA . 16405 1 337 . 1 1 36 36 LEU CB C 13 41.690 0.064 . 1 . . . . 36 Leu CB . 16405 1 338 . 1 1 36 36 LEU CD1 C 13 25.355 0.089 . 2 . . . . 36 Leu CD1 . 16405 1 339 . 1 1 36 36 LEU CD2 C 13 23.141 0.127 . 2 . . . . 36 Leu CD2 . 16405 1 340 . 1 1 36 36 LEU CG C 13 26.839 0.033 . 1 . . . . 36 Leu CG . 16405 1 341 . 1 1 36 36 LEU N N 15 120.900 0.045 . 1 . . . . 36 Leu N . 16405 1 342 . 1 1 37 37 SER H H 1 8.072 0.015 . 1 . . . . 37 Ser HN . 16405 1 343 . 1 1 37 37 SER HA H 1 4.206 0.013 . 1 . . . . 37 Ser HA . 16405 1 344 . 1 1 37 37 SER HB2 H 1 4.014 0.009 . 2 . . . . 37 Ser HB2 . 16405 1 345 . 1 1 37 37 SER HB3 H 1 3.784 0.005 . 2 . . . . 37 Ser HB3 . 16405 1 346 . 1 1 37 37 SER CA C 13 60.268 0.063 . 1 . . . . 37 Ser CA . 16405 1 347 . 1 1 37 37 SER CB C 13 63.549 0.082 . 1 . . . . 37 Ser CB . 16405 1 348 . 1 1 37 37 SER N N 15 114.299 0.113 . 1 . . . . 37 Ser N . 16405 1 349 . 1 1 38 38 MET H H 1 7.499 0.031 . 1 . . . . 38 Met HN . 16405 1 350 . 1 1 38 38 MET HA H 1 4.502 0.011 . 1 . . . . 38 Met HA . 16405 1 351 . 1 1 38 38 MET HB2 H 1 2.214 0.006 . 2 . . . . 38 Met HB2 . 16405 1 352 . 1 1 38 38 MET HB3 H 1 2.061 0.008 . 2 . . . . 38 Met HB3 . 16405 1 353 . 1 1 38 38 MET HG2 H 1 2.661 0.005 . 2 . . . . 38 Met HG2 . 16405 1 354 . 1 1 38 38 MET HG3 H 1 2.419 0.008 . 2 . . . . 38 Met HG3 . 16405 1 355 . 1 1 38 38 MET CA C 13 55.585 0.062 . 1 . . . . 38 Met CA . 16405 1 356 . 1 1 38 38 MET CB C 13 32.579 0.109 . 1 . . . . 38 Met CB . 16405 1 357 . 1 1 38 38 MET CG C 13 31.997 0.104 . 1 . . . . 38 Met CG . 16405 1 358 . 1 1 38 38 MET N N 15 120.571 0.077 . 1 . . . . 38 Met N . 16405 1 359 . 1 1 39 39 GLN H H 1 7.751 0.029 . 1 . . . . 39 Gln HN . 16405 1 360 . 1 1 39 39 GLN HA H 1 4.337 0.012 . 1 . . . . 39 Gln HA . 16405 1 361 . 1 1 39 39 GLN HB2 H 1 2.188 0.007 . 2 . . . . 39 Gln HB2 . 16405 1 362 . 1 1 39 39 GLN HG2 H 1 2.509 0.017 . 2 . . . . 39 Gln HG2 . 16405 1 363 . 1 1 39 39 GLN CA C 13 56.588 0.101 . 1 . . . . 39 Gln CA . 16405 1 364 . 1 1 39 39 GLN CB C 13 29.186 0.071 . 1 . . . . 39 Gln CB . 16405 1 365 . 1 1 39 39 GLN CG C 13 33.990 0.022 . 1 . . . . 39 Gln CG . 16405 1 366 . 1 1 39 39 GLN N N 15 119.843 0.103 . 1 . . . . 39 Gln N . 16405 1 367 . 1 1 40 40 GLY H H 1 8.390 0.017 . 1 . . . . 40 Gly HN . 16405 1 368 . 1 1 40 40 GLY HA2 H 1 4.079 0.012 . 1 . . . . 40 Gly HA2 . 16405 1 369 . 1 1 40 40 GLY CA C 13 45.499 0.036 . 1 . . . . 40 Gly CA . 16405 1 370 . 1 1 40 40 GLY N N 15 109.649 0.045 . 1 . . . . 40 Gly N . 16405 1 371 . 1 1 41 41 SER H H 1 8.192 0.013 . 1 . . . . 41 Ser HN . 16405 1 372 . 1 1 41 41 SER HA H 1 4.548 0.016 . 1 . . . . 41 Ser HA . 16405 1 373 . 1 1 41 41 SER HB2 H 1 3.952 0.001 . 2 . . . . 41 Ser HB2 . 16405 1 374 . 1 1 41 41 SER CA C 13 58.507 0.103 . 1 . . . . 41 Ser CA . 16405 1 375 . 1 1 41 41 SER CB C 13 64.077 0.072 . 1 . . . . 41 Ser CB . 16405 1 376 . 1 1 41 41 SER N N 15 115.722 0.019 . 1 . . . . 41 Ser N . 16405 1 377 . 1 1 42 42 SER H H 1 8.388 0.011 . 1 . . . . 42 Ser HN . 16405 1 378 . 1 1 42 42 SER HA H 1 4.513 0.011 . 1 . . . . 42 Ser HA . 16405 1 379 . 1 1 42 42 SER HB2 H 1 3.944 0.006 . 2 . . . . 42 Ser HB2 . 16405 1 380 . 1 1 42 42 SER CA C 13 58.771 0.112 . 1 . . . . 42 Ser CA . 16405 1 381 . 1 1 42 42 SER CB C 13 63.712 0.055 . 1 . . . . 42 Ser CB . 16405 1 382 . 1 1 42 42 SER N N 15 117.876 0.058 . 1 . . . . 42 Ser N . 16405 1 383 . 1 1 43 43 ARG H H 1 8.316 0.013 . 1 . . . . 43 Arg HN . 16405 1 384 . 1 1 43 43 ARG HA H 1 3.916 0.007 . 1 . . . . 43 Arg HA . 16405 1 385 . 1 1 43 43 ARG HB2 H 1 1.873 0.026 . 2 . . . . 43 Arg HB2 . 16405 1 386 . 1 1 43 43 ARG HD2 H 1 3.230 0.010 . 2 . . . . 43 Arg HD2 . 16405 1 387 . 1 1 43 43 ARG HG2 H 1 1.659 0.004 . 2 . . . . 43 Arg HG2 . 16405 1 388 . 1 1 43 43 ARG CA C 13 56.060 0.179 . 1 . . . . 43 Arg CA . 16405 1 389 . 1 1 43 43 ARG CB C 13 30.628 0.046 . 1 . . . . 43 Arg CB . 16405 1 390 . 1 1 43 43 ARG CD C 13 43.438 0.065 . 1 . . . . 43 Arg CD . 16405 1 391 . 1 1 43 43 ARG CG C 13 26.623 0.187 . 1 . . . . 43 Arg CG . 16405 1 392 . 1 1 43 43 ARG N N 15 122.445 0.162 . 1 . . . . 43 Arg N . 16405 1 393 . 1 1 44 44 ASN H H 1 8.403 0.006 . 1 . . . . 44 Asn HN . 16405 1 394 . 1 1 44 44 ASN HA H 1 4.718 0.021 . 1 . . . . 44 Asn HA . 16405 1 395 . 1 1 44 44 ASN HB2 H 1 2.873 0.008 . 2 . . . . 44 Asn HB2 . 16405 1 396 . 1 1 44 44 ASN HB3 H 1 2.785 0.004 . 2 . . . . 44 Asn HB3 . 16405 1 397 . 1 1 44 44 ASN CA C 13 53.465 0.041 . 1 . . . . 44 Asn CA . 16405 1 398 . 1 1 44 44 ASN CB C 13 38.771 0.106 . 1 . . . . 44 Asn CB . 16405 1 399 . 1 1 44 44 ASN N N 15 119.378 0.043 . 1 . . . . 44 Asn N . 16405 1 400 . 1 1 45 45 LEU H H 1 8.232 0.005 . 1 . . . . 45 Leu HN . 16405 1 401 . 1 1 45 45 LEU HA H 1 4.338 0.007 . 1 . . . . 45 Leu HA . 16405 1 402 . 1 1 45 45 LEU HB2 H 1 1.617 0.008 . 2 . . . . 45 Leu HB2 . 16405 1 403 . 1 1 45 45 LEU HD11 H 1 0.941 0.002 . 2 . . . . 45 Leu HD11 . 16405 1 404 . 1 1 45 45 LEU HD12 H 1 0.941 0.002 . 2 . . . . 45 Leu HD11 . 16405 1 405 . 1 1 45 45 LEU HD13 H 1 0.941 0.002 . 2 . . . . 45 Leu HD11 . 16405 1 406 . 1 1 45 45 LEU HD21 H 1 0.873 0.000 . 2 . . . . 45 Leu HD21 . 16405 1 407 . 1 1 45 45 LEU HD22 H 1 0.873 0.000 . 2 . . . . 45 Leu HD21 . 16405 1 408 . 1 1 45 45 LEU HD23 H 1 0.873 0.000 . 2 . . . . 45 Leu HD21 . 16405 1 409 . 1 1 45 45 LEU HG H 1 1.640 0.000 . 1 . . . . 45 Leu HG . 16405 1 410 . 1 1 45 45 LEU CA C 13 55.415 0.038 . 1 . . . . 45 Leu CA . 16405 1 411 . 1 1 45 45 LEU CB C 13 42.239 0.061 . 1 . . . . 45 Leu CB . 16405 1 412 . 1 1 45 45 LEU CD1 C 13 25.019 0.000 . 2 . . . . 45 Leu CD1 . 16405 1 413 . 1 1 45 45 LEU CD2 C 13 23.357 0.000 . 2 . . . . 45 Leu CD2 . 16405 1 414 . 1 1 45 45 LEU CG C 13 26.883 0.000 . 1 . . . . 45 Leu CG . 16405 1 415 . 1 1 45 45 LEU N N 15 122.502 0.059 . 1 . . . . 45 Leu N . 16405 1 stop_ save_