data_15784 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15784 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for NikA(1-51) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-28 _Entry.Accession_date 2008-05-28 _Entry.Last_release_date 2008-11-25 _Entry.Original_release_date 2008-11-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Hitoshi Yoshida . . . 15784 2 Nobuhisa Furuya . . . 15784 3 Yi-Jan Lin . . . 15784 4 Peter Guntert . . . 15784 5 Teruya Komano . . . 15784 6 Masatsune Kainosho . . . 15784 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15784 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 15784 '15N chemical shifts' 51 15784 '1H chemical shifts' 316 15784 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 . . 2008-11-25 2008-05-28 original author . 15784 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2BA3 Structure 15784 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15784 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18929573 _Citation.Full_citation . _Citation.Title 'Structural basis of the role of the NikA ribbon-helix-helix domain in initiating bacterial conjugation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 384 _Citation.Journal_issue 3 _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 690 _Citation.Page_last 701 _Citation.Year 2008 _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 Hitoshi Yoshida . . . 15784 1 2 Nobuhisa Furuya . . . 15784 1 3 Yi-Jan Lin . . . 15784 1 4 Peter Guntert . . . 15784 1 5 Teruya Komano . . . 15784 1 6 Masatsune Kainosho . . . 15784 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bacterial conjugation' 15784 1 homodimer 15784 1 NMR 15784 1 relaxosome 15784 1 'ribbon-helix-helix fold' 15784 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15784 _Assembly.ID 1 _Assembly.Name 'NikA(1-51) homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NikA(1-51) 1 $NikA(1-51) A . yes native no no . . . 15784 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NikA(1-51) _Entity.Sf_category entity _Entity.Sf_framecode NikA(1-51) _Entity.Entry_ID 15784 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NikA(1-51) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SDSAVRKKSEVRQKTVVRTL RFSPVEDETIRKKAEDSGLT VSAYIRNAALN ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2BA3 . "Nmr Structure Of Nika N-Terminal Fragment" . . . . . 100.00 51 100.00 100.00 5.49e-26 . . . . 15784 1 2 no DBJ BAA75139 . "relaxosome component [Shigella sonnei]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 3 no DBJ BAA78022 . "nikA [Plasmid R64]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 4 no DBJ BAB91643 . "NikA oriT-specific DNA binding protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 5 no DBJ BAG80276 . "relaxosome component NikA [Escherichia coli SE11]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 6 no DBJ BAK64475 . "NikA oriT-specific DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 7 no EMBL CBL93594 . "relaxosome product NikA protein [Escherichia coli ETEC 1392/75]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 8 no EMBL CCE57555 . "ribbon-helix-helix protein, copG family protein [Escherichia coli]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 9 no EMBL CCQ26867 . "plasmid mobilization protein [Shigella sonnei]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 10 no EMBL CDH80849 . "NikA oriT-specific DNA binding protein [Salmonella enterica subsp. enterica serovar Typhimurium str. STM709]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 11 no EMBL CDO67566 . "relaxosome component NikA [Escherichia coli]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 12 no GB AAS76382 . "relaxosome component [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 13 no GB AAZ05364 . "NikA [Salmonella enterica]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 14 no GB ACF56917 . "relaxosome component [Salmonella enterica subsp. enterica serovar Kentucky str. CVM29188]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 15 no GB ACF65722 . "relaxosome component [Salmonella enterica subsp. enterica serovar Heidelberg str. SL476]" . . . . . 100.00 126 100.00 100.00 2.31e-25 . . . . 15784 1 16 no GB ACQ42156 . "plasmid mobilization protein [Escherichia coli]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 17 no REF NP_052500 . "relaxosome component [Shigella sonnei]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 18 no REF NP_863435 . "hypothetical protein R64_p080 (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 1 19 no REF WP_000325007 . "hypothetical protein, partial [Escherichia coli]" . . . . . 80.39 99 100.00 100.00 5.13e-19 . . . . 15784 1 20 no REF WP_001283946 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 110 98.04 100.00 3.84e-25 . . . . 15784 1 21 no REF WP_001283947 . "MULTISPECIES: hypothetical protein [Enterobacteriaceae]" . . . . . 100.00 110 100.00 100.00 9.44e-26 . . . . 15784 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 . SER . 15784 1 2 . ASP . 15784 1 3 . SER . 15784 1 4 . ALA . 15784 1 5 . VAL . 15784 1 6 . ARG . 15784 1 7 . LYS . 15784 1 8 . LYS . 15784 1 9 . SER . 15784 1 10 . GLU . 15784 1 11 . VAL . 15784 1 12 . ARG . 15784 1 13 . GLN . 15784 1 14 . LYS . 15784 1 15 . THR . 15784 1 16 . VAL . 15784 1 17 . VAL . 15784 1 18 . ARG . 15784 1 19 . THR . 15784 1 20 . LEU . 15784 1 21 . ARG . 15784 1 22 . PHE . 15784 1 23 . SER . 15784 1 24 . PRO . 15784 1 25 . VAL . 15784 1 26 . GLU . 15784 1 27 . ASP . 15784 1 28 . GLU . 15784 1 29 . THR . 15784 1 30 . ILE . 15784 1 31 . ARG . 15784 1 32 . LYS . 15784 1 33 . LYS . 15784 1 34 . ALA . 15784 1 35 . GLU . 15784 1 36 . ASP . 15784 1 37 . SER . 15784 1 38 . GLY . 15784 1 39 . LEU . 15784 1 40 . THR . 15784 1 41 . VAL . 15784 1 42 . SER . 15784 1 43 . ALA . 15784 1 44 . TYR . 15784 1 45 . ILE . 15784 1 46 . ARG . 15784 1 47 . ASN . 15784 1 48 . ALA . 15784 1 49 . ALA . 15784 1 50 . LEU . 15784 1 51 . ASN . 15784 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 . SER 1 1 15784 1 . ASP 2 2 15784 1 . SER 3 3 15784 1 . ALA 4 4 15784 1 . VAL 5 5 15784 1 . ARG 6 6 15784 1 . LYS 7 7 15784 1 . LYS 8 8 15784 1 . SER 9 9 15784 1 . GLU 10 10 15784 1 . VAL 11 11 15784 1 . ARG 12 12 15784 1 . GLN 13 13 15784 1 . LYS 14 14 15784 1 . THR 15 15 15784 1 . VAL 16 16 15784 1 . VAL 17 17 15784 1 . ARG 18 18 15784 1 . THR 19 19 15784 1 . LEU 20 20 15784 1 . ARG 21 21 15784 1 . PHE 22 22 15784 1 . SER 23 23 15784 1 . PRO 24 24 15784 1 . VAL 25 25 15784 1 . GLU 26 26 15784 1 . ASP 27 27 15784 1 . GLU 28 28 15784 1 . THR 29 29 15784 1 . ILE 30 30 15784 1 . ARG 31 31 15784 1 . LYS 32 32 15784 1 . LYS 33 33 15784 1 . ALA 34 34 15784 1 . GLU 35 35 15784 1 . ASP 36 36 15784 1 . SER 37 37 15784 1 . GLY 38 38 15784 1 . LEU 39 39 15784 1 . THR 40 40 15784 1 . VAL 41 41 15784 1 . SER 42 42 15784 1 . ALA 43 43 15784 1 . TYR 44 44 15784 1 . ILE 45 45 15784 1 . ARG 46 46 15784 1 . ASN 47 47 15784 1 . ALA 48 48 15784 1 . ALA 49 49 15784 1 . LEU 50 50 15784 1 . ASN 51 51 15784 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 15784 _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 $NikA(1-51) . 602 plasmid . 'R64 plasmid' 'R64 plasmid' . . Bacteria . Salmonella typhimurium 'R64 plasmid' . . . . . . . . . . . . . . . . . . . . 15784 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 15784 _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 $NikA(1-51) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) Star' . . . . . . . . . . . . . . . pNikA . . . . . . 15784 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15784 _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 NikA(1-51) '[U-13C; U-15N]' . . 1 $NikA(1-51) . . 2 . . mM . . . . 15784 1 2 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 15784 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15784 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02% . . w/v . . . . 15784 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15784 1 6 D2O . . . . . . . 10 . . % . . . . 15784 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15784 _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' 0.05 . M 15784 1 pH 6.8 . pH 15784 1 pressure 1 . atm 15784 1 temperature 298 . K 15784 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15784 _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' . . 15784 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15784 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15784 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15784 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15784 2 'peak picking' 15784 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15784 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15784 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15784 3 'peak picking' 15784 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15784 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 15784 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15784 4 stop_ save_ save_OPALp _Software.Sf_category software _Software.Sf_framecode OPALp _Software.Entry_ID 15784 _Software.ID 5 _Software.Name OPALp _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter, Guntert' . . 15784 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15784 5 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 15784 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15784 _NMR_spectrometer.ID 2 _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 15784 _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 AV . 500 . . . 15784 1 2 spectrometer_2 Bruker DRX . 600 . . . 15784 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 15784 _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 'triple resonance' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15784 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 15784 _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 0.00 . indirect 0.251449530 . . . . . . . . . 15784 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15784 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15784 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 15784 _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 'triple resonance' . . . 15784 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 SER HA H 1 4.041 0.020 . 1 . . . . 1 SER HA . 15784 1 2 . 1 1 1 1 SER HB2 H 1 3.634 0.020 . 2 . . . . 1 SER HB2 . 15784 1 3 . 1 1 1 1 SER HB3 H 1 3.839 0.020 . 2 . . . . 1 SER HB3 . 15784 1 4 . 1 1 1 1 SER CA C 13 59.841 0.400 . 1 . . . . 1 SER CA . 15784 1 5 . 1 1 1 1 SER CB C 13 65.150 0.400 . 1 . . . . 1 SER CB . 15784 1 6 . 1 1 2 2 ASP HA H 1 4.569 0.020 . 1 . . . . 2 ASP HA . 15784 1 7 . 1 1 2 2 ASP HB2 H 1 2.599 0.020 . 2 . . . . 2 ASP HB2 . 15784 1 8 . 1 1 2 2 ASP HB3 H 1 2.528 0.020 . 2 . . . . 2 ASP HB3 . 15784 1 9 . 1 1 2 2 ASP C C 13 176.530 0.400 . 1 . . . . 2 ASP C . 15784 1 10 . 1 1 2 2 ASP CA C 13 54.589 0.400 . 1 . . . . 2 ASP CA . 15784 1 11 . 1 1 2 2 ASP CB C 13 41.462 0.400 . 1 . . . . 2 ASP CB . 15784 1 12 . 1 1 3 3 SER H H 1 8.267 0.020 . 1 . . . . 3 SER H . 15784 1 13 . 1 1 3 3 SER HA H 1 4.276 0.020 . 1 . . . . 3 SER HA . 15784 1 14 . 1 1 3 3 SER HB2 H 1 3.726 0.020 . 1 . . . . 3 SER HB2 . 15784 1 15 . 1 1 3 3 SER HB3 H 1 3.726 0.020 . 1 . . . . 3 SER HB3 . 15784 1 16 . 1 1 3 3 SER C C 13 174.667 0.400 . 1 . . . . 3 SER C . 15784 1 17 . 1 1 3 3 SER CA C 13 58.605 0.400 . 1 . . . . 3 SER CA . 15784 1 18 . 1 1 3 3 SER CB C 13 63.763 0.400 . 1 . . . . 3 SER CB . 15784 1 19 . 1 1 3 3 SER N N 15 116.529 0.400 . 1 . . . . 3 SER N . 15784 1 20 . 1 1 4 4 ALA H H 1 8.196 0.020 . 1 . . . . 4 ALA H . 15784 1 21 . 1 1 4 4 ALA HA H 1 4.179 0.020 . 1 . . . . 4 ALA HA . 15784 1 22 . 1 1 4 4 ALA HB1 H 1 1.265 0.020 . 1 . . . . 4 ALA HB1 . 15784 1 23 . 1 1 4 4 ALA HB2 H 1 1.265 0.020 . 1 . . . . 4 ALA HB2 . 15784 1 24 . 1 1 4 4 ALA HB3 H 1 1.265 0.020 . 1 . . . . 4 ALA HB3 . 15784 1 25 . 1 1 4 4 ALA C C 13 178.021 0.400 . 1 . . . . 4 ALA C . 15784 1 26 . 1 1 4 4 ALA CA C 13 52.977 0.400 . 1 . . . . 4 ALA CA . 15784 1 27 . 1 1 4 4 ALA CB C 13 19.202 0.400 . 1 . . . . 4 ALA CB . 15784 1 28 . 1 1 4 4 ALA N N 15 125.751 0.400 . 1 . . . . 4 ALA N . 15784 1 29 . 1 1 5 5 VAL H H 1 7.811 0.020 . 1 . . . . 5 VAL H . 15784 1 30 . 1 1 5 5 VAL HA H 1 3.912 0.020 . 1 . . . . 5 VAL HA . 15784 1 31 . 1 1 5 5 VAL HB H 1 1.929 0.020 . 1 . . . . 5 VAL HB . 15784 1 32 . 1 1 5 5 VAL HG11 H 1 0.787 0.020 . 1 . . . . 5 VAL HG11 . 15784 1 33 . 1 1 5 5 VAL HG12 H 1 0.787 0.020 . 1 . . . . 5 VAL HG12 . 15784 1 34 . 1 1 5 5 VAL HG13 H 1 0.787 0.020 . 1 . . . . 5 VAL HG13 . 15784 1 35 . 1 1 5 5 VAL HG21 H 1 0.787 0.020 . 1 . . . . 5 VAL HG21 . 15784 1 36 . 1 1 5 5 VAL HG22 H 1 0.787 0.020 . 1 . . . . 5 VAL HG22 . 15784 1 37 . 1 1 5 5 VAL HG23 H 1 0.787 0.020 . 1 . . . . 5 VAL HG23 . 15784 1 38 . 1 1 5 5 VAL C C 13 176.344 0.400 . 1 . . . . 5 VAL C . 15784 1 39 . 1 1 5 5 VAL CA C 13 62.506 0.400 . 1 . . . . 5 VAL CA . 15784 1 40 . 1 1 5 5 VAL CB C 13 32.588 0.400 . 1 . . . . 5 VAL CB . 15784 1 41 . 1 1 5 5 VAL CG1 C 13 21.198 0.400 . 1 . . . . 5 VAL CG1 . 15784 1 42 . 1 1 5 5 VAL CG2 C 13 21.198 0.400 . 1 . . . . 5 VAL CG2 . 15784 1 43 . 1 1 5 5 VAL N N 15 118.872 0.400 . 1 . . . . 5 VAL N . 15784 1 44 . 1 1 6 6 ARG H H 1 8.146 0.020 . 1 . . . . 6 ARG H . 15784 1 45 . 1 1 6 6 ARG HA H 1 4.195 0.020 . 1 . . . . 6 ARG HA . 15784 1 46 . 1 1 6 6 ARG HB2 H 1 1.695 0.020 . 2 . . . . 6 ARG HB2 . 15784 1 47 . 1 1 6 6 ARG HB3 H 1 1.630 0.020 . 2 . . . . 6 ARG HB3 . 15784 1 48 . 1 1 6 6 ARG HD2 H 1 3.061 0.020 . 1 . . . . 6 ARG HD2 . 15784 1 49 . 1 1 6 6 ARG HD3 H 1 3.061 0.020 . 1 . . . . 6 ARG HD3 . 15784 1 50 . 1 1 6 6 ARG C C 13 176.344 0.400 . 1 . . . . 6 ARG C . 15784 1 51 . 1 1 6 6 ARG CA C 13 56.173 0.400 . 1 . . . . 6 ARG CA . 15784 1 52 . 1 1 6 6 ARG CB C 13 30.859 0.400 . 1 . . . . 6 ARG CB . 15784 1 53 . 1 1 6 6 ARG CD C 13 43.369 0.400 . 1 . . . . 6 ARG CD . 15784 1 54 . 1 1 6 6 ARG N N 15 124.824 0.400 . 1 . . . . 6 ARG N . 15784 1 55 . 1 1 7 7 LYS H H 1 8.207 0.020 . 1 . . . . 7 LYS H . 15784 1 56 . 1 1 7 7 LYS C C 13 176.792 0.400 . 1 . . . . 7 LYS C . 15784 1 57 . 1 1 7 7 LYS N N 15 123.109 0.400 . 1 . . . . 7 LYS N . 15784 1 58 . 1 1 8 8 LYS H H 1 8.258 0.020 . 1 . . . . 8 LYS H . 15784 1 59 . 1 1 8 8 LYS C C 13 176.903 0.400 . 1 . . . . 8 LYS C . 15784 1 60 . 1 1 8 8 LYS N N 15 122.855 0.400 . 1 . . . . 8 LYS N . 15784 1 61 . 1 1 9 9 SER H H 1 8.197 0.020 . 1 . . . . 9 SER H . 15784 1 62 . 1 1 9 9 SER HA H 1 4.243 0.020 . 1 . . . . 9 SER HA . 15784 1 63 . 1 1 9 9 SER HB2 H 1 3.726 0.020 . 1 . . . . 9 SER HB2 . 15784 1 64 . 1 1 9 9 SER HB3 H 1 3.726 0.020 . 1 . . . . 9 SER HB3 . 15784 1 65 . 1 1 9 9 SER C C 13 174.667 0.400 . 1 . . . . 9 SER C . 15784 1 66 . 1 1 9 9 SER CA C 13 58.831 0.400 . 1 . . . . 9 SER CA . 15784 1 67 . 1 1 9 9 SER CB C 13 63.763 0.400 . 1 . . . . 9 SER CB . 15784 1 68 . 1 1 9 9 SER N N 15 116.772 0.400 . 1 . . . . 9 SER N . 15784 1 69 . 1 1 10 10 GLU H H 1 8.280 0.020 . 1 . . . . 10 GLU H . 15784 1 70 . 1 1 10 10 GLU HA H 1 4.201 0.020 . 1 . . . . 10 GLU HA . 15784 1 71 . 1 1 10 10 GLU HB2 H 1 1.917 0.020 . 2 . . . . 10 GLU HB2 . 15784 1 72 . 1 1 10 10 GLU HB3 H 1 1.806 0.020 . 2 . . . . 10 GLU HB3 . 15784 1 73 . 1 1 10 10 GLU C C 13 176.530 0.400 . 1 . . . . 10 GLU C . 15784 1 74 . 1 1 10 10 GLU CA C 13 56.610 0.400 . 1 . . . . 10 GLU CA . 15784 1 75 . 1 1 10 10 GLU CB C 13 30.511 0.400 . 1 . . . . 10 GLU CB . 15784 1 76 . 1 1 10 10 GLU N N 15 123.218 0.400 . 1 . . . . 10 GLU N . 15784 1 77 . 1 1 11 11 VAL H H 1 8.032 0.020 . 1 . . . . 11 VAL H . 15784 1 78 . 1 1 11 11 VAL HA H 1 3.888 0.020 . 1 . . . . 11 VAL HA . 15784 1 79 . 1 1 11 11 VAL HB H 1 1.941 0.020 . 1 . . . . 11 VAL HB . 15784 1 80 . 1 1 11 11 VAL HG11 H 1 0.822 0.020 . 1 . . . . 11 VAL HG11 . 15784 1 81 . 1 1 11 11 VAL HG12 H 1 0.822 0.020 . 1 . . . . 11 VAL HG12 . 15784 1 82 . 1 1 11 11 VAL HG13 H 1 0.822 0.020 . 1 . . . . 11 VAL HG13 . 15784 1 83 . 1 1 11 11 VAL HG21 H 1 0.822 0.020 . 1 . . . . 11 VAL HG21 . 15784 1 84 . 1 1 11 11 VAL HG22 H 1 0.822 0.020 . 1 . . . . 11 VAL HG22 . 15784 1 85 . 1 1 11 11 VAL HG23 H 1 0.822 0.020 . 1 . . . . 11 VAL HG23 . 15784 1 86 . 1 1 11 11 VAL C C 13 176.344 0.400 . 1 . . . . 11 VAL C . 15784 1 87 . 1 1 11 11 VAL CA C 13 62.778 0.400 . 1 . . . . 11 VAL CA . 15784 1 88 . 1 1 11 11 VAL CB C 13 32.229 0.400 . 1 . . . . 11 VAL CB . 15784 1 89 . 1 1 11 11 VAL CG1 C 13 20.838 0.400 . 1 . . . . 11 VAL CG1 . 15784 1 90 . 1 1 11 11 VAL CG2 C 13 20.838 0.400 . 1 . . . . 11 VAL CG2 . 15784 1 91 . 1 1 11 11 VAL N N 15 121.505 0.400 . 1 . . . . 11 VAL N . 15784 1 92 . 1 1 12 12 ARG H H 1 8.269 0.020 . 1 . . . . 12 ARG H . 15784 1 93 . 1 1 12 12 ARG HA H 1 4.195 0.020 . 1 . . . . 12 ARG HA . 15784 1 94 . 1 1 12 12 ARG HB2 H 1 1.695 0.020 . 2 . . . . 12 ARG HB2 . 15784 1 95 . 1 1 12 12 ARG HB3 H 1 1.630 0.020 . 2 . . . . 12 ARG HB3 . 15784 1 96 . 1 1 12 12 ARG HD2 H 1 3.061 0.020 . 1 . . . . 12 ARG HD2 . 15784 1 97 . 1 1 12 12 ARG HD3 H 1 3.061 0.020 . 1 . . . . 12 ARG HD3 . 15784 1 98 . 1 1 12 12 ARG C C 13 176.344 0.400 . 1 . . . . 12 ARG C . 15784 1 99 . 1 1 12 12 ARG CA C 13 56.173 0.400 . 1 . . . . 12 ARG CA . 15784 1 100 . 1 1 12 12 ARG CB C 13 30.859 0.400 . 1 . . . . 12 ARG CB . 15784 1 101 . 1 1 12 12 ARG CD C 13 43.369 0.400 . 1 . . . . 12 ARG CD . 15784 1 102 . 1 1 12 12 ARG N N 15 124.717 0.400 . 1 . . . . 12 ARG N . 15784 1 103 . 1 1 13 13 GLN H H 1 8.246 0.020 . 1 . . . . 13 GLN H . 15784 1 104 . 1 1 13 13 GLN HA H 1 4.208 0.020 . 1 . . . . 13 GLN HA . 15784 1 105 . 1 1 13 13 GLN HB2 H 1 1.970 0.020 . 2 . . . . 13 GLN HB2 . 15784 1 106 . 1 1 13 13 GLN HB3 H 1 1.854 0.020 . 2 . . . . 13 GLN HB3 . 15784 1 107 . 1 1 13 13 GLN HE21 H 1 7.436 0.020 . 2 . . . . 13 GLN HE21 . 15784 1 108 . 1 1 13 13 GLN HE22 H 1 6.776 0.020 . 2 . . . . 13 GLN HE22 . 15784 1 109 . 1 1 13 13 GLN HG2 H 1 2.257 0.020 . 1 . . . . 13 GLN HG2 . 15784 1 110 . 1 1 13 13 GLN HG3 H 1 2.257 0.020 . 1 . . . . 13 GLN HG3 . 15784 1 111 . 1 1 13 13 GLN C C 13 175.971 0.400 . 1 . . . . 13 GLN C . 15784 1 112 . 1 1 13 13 GLN CA C 13 55.916 0.400 . 1 . . . . 13 GLN CA . 15784 1 113 . 1 1 13 13 GLN CB C 13 29.864 0.400 . 1 . . . . 13 GLN CB . 15784 1 114 . 1 1 13 13 GLN CG C 13 34.019 0.400 . 1 . . . . 13 GLN CG . 15784 1 115 . 1 1 13 13 GLN N N 15 121.386 0.400 . 1 . . . . 13 GLN N . 15784 1 116 . 1 1 13 13 GLN NE2 N 15 112.483 0.400 . 1 . . . . 13 GLN NE2 . 15784 1 117 . 1 1 14 14 LYS H H 1 8.276 0.020 . 1 . . . . 14 LYS H . 15784 1 118 . 1 1 14 14 LYS HA H 1 4.149 0.020 . 1 . . . . 14 LYS HA . 15784 1 119 . 1 1 14 14 LYS HB2 H 1 1.703 0.020 . 2 . . . . 14 LYS HB2 . 15784 1 120 . 1 1 14 14 LYS HB3 H 1 1.655 0.020 . 2 . . . . 14 LYS HB3 . 15784 1 121 . 1 1 14 14 LYS HD2 H 1 1.548 0.020 . 1 . . . . 14 LYS HD2 . 15784 1 122 . 1 1 14 14 LYS HD3 H 1 1.548 0.020 . 1 . . . . 14 LYS HD3 . 15784 1 123 . 1 1 14 14 LYS HE2 H 1 2.856 0.020 . 1 . . . . 14 LYS HE2 . 15784 1 124 . 1 1 14 14 LYS HE3 H 1 2.856 0.020 . 1 . . . . 14 LYS HE3 . 15784 1 125 . 1 1 14 14 LYS HG2 H 1 1.365 0.020 . 2 . . . . 14 LYS HG2 . 15784 1 126 . 1 1 14 14 LYS HG3 H 1 1.246 0.020 . 2 . . . . 14 LYS HG3 . 15784 1 127 . 1 1 14 14 LYS C C 13 175.971 0.400 . 1 . . . . 14 LYS C . 15784 1 128 . 1 1 14 14 LYS CA C 13 56.518 0.400 . 1 . . . . 14 LYS CA . 15784 1 129 . 1 1 14 14 LYS CB C 13 33.073 0.400 . 1 . . . . 14 LYS CB . 15784 1 130 . 1 1 14 14 LYS CD C 13 29.241 0.400 . 1 . . . . 14 LYS CD . 15784 1 131 . 1 1 14 14 LYS CE C 13 42.194 0.400 . 1 . . . . 14 LYS CE . 15784 1 132 . 1 1 14 14 LYS CG C 13 25.027 0.400 . 1 . . . . 14 LYS CG . 15784 1 133 . 1 1 14 14 LYS N N 15 123.021 0.400 . 1 . . . . 14 LYS N . 15784 1 134 . 1 1 15 15 THR H H 1 7.720 0.020 . 1 . . . . 15 THR H . 15784 1 135 . 1 1 15 15 THR HA H 1 4.225 0.020 . 1 . . . . 15 THR HA . 15784 1 136 . 1 1 15 15 THR HB H 1 3.873 0.020 . 1 . . . . 15 THR HB . 15784 1 137 . 1 1 15 15 THR HG21 H 1 0.961 0.020 . 1 . . . . 15 THR HG21 . 15784 1 138 . 1 1 15 15 THR HG22 H 1 0.961 0.020 . 1 . . . . 15 THR HG22 . 15784 1 139 . 1 1 15 15 THR HG23 H 1 0.961 0.020 . 1 . . . . 15 THR HG23 . 15784 1 140 . 1 1 15 15 THR C C 13 173.801 0.400 . 1 . . . . 15 THR C . 15784 1 141 . 1 1 15 15 THR CA C 13 62.211 0.400 . 1 . . . . 15 THR CA . 15784 1 142 . 1 1 15 15 THR CB C 13 70.979 0.400 . 1 . . . . 15 THR CB . 15784 1 143 . 1 1 15 15 THR CG2 C 13 22.248 0.400 . 1 . . . . 15 THR CG2 . 15784 1 144 . 1 1 15 15 THR N N 15 114.171 0.400 . 1 . . . . 15 THR N . 15784 1 145 . 1 1 16 16 VAL H H 1 9.143 0.020 . 1 . . . . 16 VAL H . 15784 1 146 . 1 1 16 16 VAL HA H 1 4.004 0.020 . 1 . . . . 16 VAL HA . 15784 1 147 . 1 1 16 16 VAL HB H 1 1.872 0.020 . 1 . . . . 16 VAL HB . 15784 1 148 . 1 1 16 16 VAL HG11 H 1 0.744 0.020 . 1 . . . . 16 VAL HG11 . 15784 1 149 . 1 1 16 16 VAL HG12 H 1 0.744 0.020 . 1 . . . . 16 VAL HG12 . 15784 1 150 . 1 1 16 16 VAL HG13 H 1 0.744 0.020 . 1 . . . . 16 VAL HG13 . 15784 1 151 . 1 1 16 16 VAL HG21 H 1 0.744 0.020 . 1 . . . . 16 VAL HG21 . 15784 1 152 . 1 1 16 16 VAL HG22 H 1 0.744 0.020 . 1 . . . . 16 VAL HG22 . 15784 1 153 . 1 1 16 16 VAL HG23 H 1 0.744 0.020 . 1 . . . . 16 VAL HG23 . 15784 1 154 . 1 1 16 16 VAL C C 13 174.853 0.400 . 1 . . . . 16 VAL C . 15784 1 155 . 1 1 16 16 VAL CA C 13 62.452 0.400 . 1 . . . . 16 VAL CA . 15784 1 156 . 1 1 16 16 VAL CB C 13 33.361 0.400 . 1 . . . . 16 VAL CB . 15784 1 157 . 1 1 16 16 VAL CG1 C 13 20.774 0.400 . 1 . . . . 16 VAL CG1 . 15784 1 158 . 1 1 16 16 VAL CG2 C 13 20.774 0.400 . 1 . . . . 16 VAL CG2 . 15784 1 159 . 1 1 16 16 VAL N N 15 126.087 0.400 . 1 . . . . 16 VAL N . 15784 1 160 . 1 1 17 17 VAL H H 1 8.364 0.020 . 1 . . . . 17 VAL H . 15784 1 161 . 1 1 17 17 VAL HA H 1 4.653 0.020 . 1 . . . . 17 VAL HA . 15784 1 162 . 1 1 17 17 VAL HB H 1 1.778 0.020 . 1 . . . . 17 VAL HB . 15784 1 163 . 1 1 17 17 VAL HG11 H 1 0.723 0.020 . 2 . . . . 17 VAL HG11 . 15784 1 164 . 1 1 17 17 VAL HG12 H 1 0.723 0.020 . 2 . . . . 17 VAL HG12 . 15784 1 165 . 1 1 17 17 VAL HG13 H 1 0.723 0.020 . 2 . . . . 17 VAL HG13 . 15784 1 166 . 1 1 17 17 VAL HG21 H 1 0.657 0.020 . 2 . . . . 17 VAL HG21 . 15784 1 167 . 1 1 17 17 VAL HG22 H 1 0.657 0.020 . 2 . . . . 17 VAL HG22 . 15784 1 168 . 1 1 17 17 VAL HG23 H 1 0.657 0.020 . 2 . . . . 17 VAL HG23 . 15784 1 169 . 1 1 17 17 VAL C C 13 176.716 0.400 . 1 . . . . 17 VAL C . 15784 1 170 . 1 1 17 17 VAL CA C 13 61.419 0.400 . 1 . . . . 17 VAL CA . 15784 1 171 . 1 1 17 17 VAL CB C 13 33.022 0.400 . 1 . . . . 17 VAL CB . 15784 1 172 . 1 1 17 17 VAL CG1 C 13 21.474 0.400 . 1 . . . . 17 VAL CG1 . 15784 1 173 . 1 1 17 17 VAL CG2 C 13 21.564 0.400 . 1 . . . . 17 VAL CG2 . 15784 1 174 . 1 1 17 17 VAL N N 15 127.119 0.400 . 1 . . . . 17 VAL N . 15784 1 175 . 1 1 18 18 ARG H H 1 9.038 0.020 . 1 . . . . 18 ARG H . 15784 1 176 . 1 1 18 18 ARG HA H 1 4.669 0.020 . 1 . . . . 18 ARG HA . 15784 1 177 . 1 1 18 18 ARG HB2 H 1 1.612 0.020 . 2 . . . . 18 ARG HB2 . 15784 1 178 . 1 1 18 18 ARG HB3 H 1 1.694 0.020 . 2 . . . . 18 ARG HB3 . 15784 1 179 . 1 1 18 18 ARG HD2 H 1 2.683 0.020 . 2 . . . . 18 ARG HD2 . 15784 1 180 . 1 1 18 18 ARG HD3 H 1 3.121 0.020 . 2 . . . . 18 ARG HD3 . 15784 1 181 . 1 1 18 18 ARG C C 13 174.480 0.400 . 1 . . . . 18 ARG C . 15784 1 182 . 1 1 18 18 ARG CA C 13 54.148 0.400 . 1 . . . . 18 ARG CA . 15784 1 183 . 1 1 18 18 ARG CB C 13 33.202 0.400 . 1 . . . . 18 ARG CB . 15784 1 184 . 1 1 18 18 ARG CD C 13 43.236 0.400 . 1 . . . . 18 ARG CD . 15784 1 185 . 1 1 18 18 ARG N N 15 126.432 0.400 . 1 . . . . 18 ARG N . 15784 1 186 . 1 1 19 19 THR H H 1 8.536 0.020 . 1 . . . . 19 THR H . 15784 1 187 . 1 1 19 19 THR HA H 1 4.727 0.020 . 1 . . . . 19 THR HA . 15784 1 188 . 1 1 19 19 THR HB H 1 3.747 0.020 . 1 . . . . 19 THR HB . 15784 1 189 . 1 1 19 19 THR HG21 H 1 0.913 0.020 . 1 . . . . 19 THR HG21 . 15784 1 190 . 1 1 19 19 THR HG22 H 1 0.913 0.020 . 1 . . . . 19 THR HG22 . 15784 1 191 . 1 1 19 19 THR HG23 H 1 0.913 0.020 . 1 . . . . 19 THR HG23 . 15784 1 192 . 1 1 19 19 THR C C 13 173.644 0.400 . 1 . . . . 19 THR C . 15784 1 193 . 1 1 19 19 THR CA C 13 62.000 0.400 . 1 . . . . 19 THR CA . 15784 1 194 . 1 1 19 19 THR CB C 13 69.919 0.400 . 1 . . . . 19 THR CB . 15784 1 195 . 1 1 19 19 THR CG2 C 13 22.097 0.400 . 1 . . . . 19 THR CG2 . 15784 1 196 . 1 1 19 19 THR N N 15 118.670 0.400 . 1 . . . . 19 THR N . 15784 1 197 . 1 1 20 20 LEU H H 1 8.972 0.020 . 1 . . . . 20 LEU H . 15784 1 198 . 1 1 20 20 LEU HA H 1 4.430 0.020 . 1 . . . . 20 LEU HA . 15784 1 199 . 1 1 20 20 LEU HB2 H 1 0.951 0.020 . 2 . . . . 20 LEU HB2 . 15784 1 200 . 1 1 20 20 LEU HB3 H 1 1.421 0.020 . 2 . . . . 20 LEU HB3 . 15784 1 201 . 1 1 20 20 LEU HD11 H 1 0.721 0.020 . 2 . . . . 20 LEU HD11 . 15784 1 202 . 1 1 20 20 LEU HD12 H 1 0.721 0.020 . 2 . . . . 20 LEU HD12 . 15784 1 203 . 1 1 20 20 LEU HD13 H 1 0.721 0.020 . 2 . . . . 20 LEU HD13 . 15784 1 204 . 1 1 20 20 LEU HD21 H 1 0.779 0.020 . 2 . . . . 20 LEU HD21 . 15784 1 205 . 1 1 20 20 LEU HD22 H 1 0.779 0.020 . 2 . . . . 20 LEU HD22 . 15784 1 206 . 1 1 20 20 LEU HD23 H 1 0.779 0.020 . 2 . . . . 20 LEU HD23 . 15784 1 207 . 1 1 20 20 LEU HG H 1 1.442 0.020 . 1 . . . . 20 LEU HG . 15784 1 208 . 1 1 20 20 LEU C C 13 174.294 0.400 . 1 . . . . 20 LEU C . 15784 1 209 . 1 1 20 20 LEU CA C 13 52.892 0.400 . 1 . . . . 20 LEU CA . 15784 1 210 . 1 1 20 20 LEU CB C 13 45.825 0.400 . 1 . . . . 20 LEU CB . 15784 1 211 . 1 1 20 20 LEU CD1 C 13 24.513 0.400 . 1 . . . . 20 LEU CD1 . 15784 1 212 . 1 1 20 20 LEU CD2 C 13 26.679 0.400 . 1 . . . . 20 LEU CD2 . 15784 1 213 . 1 1 20 20 LEU CG C 13 27.882 0.400 . 1 . . . . 20 LEU CG . 15784 1 214 . 1 1 20 20 LEU N N 15 128.320 0.400 . 1 . . . . 20 LEU N . 15784 1 215 . 1 1 21 21 ARG H H 1 7.938 0.020 . 1 . . . . 21 ARG H . 15784 1 216 . 1 1 21 21 ARG HA H 1 4.945 0.020 . 1 . . . . 21 ARG HA . 15784 1 217 . 1 1 21 21 ARG HB2 H 1 1.370 0.020 . 1 . . . . 21 ARG HB2 . 15784 1 218 . 1 1 21 21 ARG HB3 H 1 1.370 0.020 . 1 . . . . 21 ARG HB3 . 15784 1 219 . 1 1 21 21 ARG HD2 H 1 2.972 0.020 . 1 . . . . 21 ARG HD2 . 15784 1 220 . 1 1 21 21 ARG HD3 H 1 2.972 0.020 . 1 . . . . 21 ARG HD3 . 15784 1 221 . 1 1 21 21 ARG HG2 H 1 1.373 0.020 . 1 . . . . 21 ARG HG2 . 15784 1 222 . 1 1 21 21 ARG HG3 H 1 1.373 0.020 . 1 . . . . 21 ARG HG3 . 15784 1 223 . 1 1 21 21 ARG C C 13 175.333 0.400 . 1 . . . . 21 ARG C . 15784 1 224 . 1 1 21 21 ARG CA C 13 54.721 0.400 . 1 . . . . 21 ARG CA . 15784 1 225 . 1 1 21 21 ARG CB C 13 32.512 0.400 . 1 . . . . 21 ARG CB . 15784 1 226 . 1 1 21 21 ARG CD C 13 43.256 0.400 . 1 . . . . 21 ARG CD . 15784 1 227 . 1 1 21 21 ARG CG C 13 28.445 0.400 . 1 . . . . 21 ARG CG . 15784 1 228 . 1 1 21 21 ARG N N 15 119.462 0.400 . 1 . . . . 21 ARG N . 15784 1 229 . 1 1 22 22 PHE H H 1 9.021 0.020 . 1 . . . . 22 PHE H . 15784 1 230 . 1 1 22 22 PHE HA H 1 4.777 0.020 . 1 . . . . 22 PHE HA . 15784 1 231 . 1 1 22 22 PHE HB2 H 1 2.468 0.020 . 2 . . . . 22 PHE HB2 . 15784 1 232 . 1 1 22 22 PHE HB3 H 1 3.359 0.020 . 2 . . . . 22 PHE HB3 . 15784 1 233 . 1 1 22 22 PHE HD1 H 1 7.079 0.020 . 1 . . . . 22 PHE HD1 . 15784 1 234 . 1 1 22 22 PHE HD2 H 1 7.079 0.020 . 1 . . . . 22 PHE HD2 . 15784 1 235 . 1 1 22 22 PHE HE1 H 1 6.845 0.020 . 1 . . . . 22 PHE HE1 . 15784 1 236 . 1 1 22 22 PHE HE2 H 1 6.845 0.020 . 1 . . . . 22 PHE HE2 . 15784 1 237 . 1 1 22 22 PHE HZ H 1 6.678 0.020 . 1 . . . . 22 PHE HZ . 15784 1 238 . 1 1 22 22 PHE C C 13 175.039 0.400 . 1 . . . . 22 PHE C . 15784 1 239 . 1 1 22 22 PHE CA C 13 56.549 0.400 . 1 . . . . 22 PHE CA . 15784 1 240 . 1 1 22 22 PHE CB C 13 43.356 0.400 . 1 . . . . 22 PHE CB . 15784 1 241 . 1 1 22 22 PHE CD1 C 13 132.227 0.400 . 1 . . . . 22 PHE CD1 . 15784 1 242 . 1 1 22 22 PHE CD2 C 13 132.227 0.400 . 1 . . . . 22 PHE CD2 . 15784 1 243 . 1 1 22 22 PHE CE1 C 13 130.762 0.400 . 1 . . . . 22 PHE CE1 . 15784 1 244 . 1 1 22 22 PHE CE2 C 13 130.762 0.400 . 1 . . . . 22 PHE CE2 . 15784 1 245 . 1 1 22 22 PHE CZ C 13 128.111 0.400 . 1 . . . . 22 PHE CZ . 15784 1 246 . 1 1 22 22 PHE N N 15 120.286 0.400 . 1 . . . . 22 PHE N . 15784 1 247 . 1 1 23 23 SER H H 1 9.411 0.020 . 1 . . . . 23 SER H . 15784 1 248 . 1 1 23 23 SER HA H 1 4.937 0.020 . 1 . . . . 23 SER HA . 15784 1 249 . 1 1 23 23 SER C C 13 177.544 0.400 . 1 . . . . 23 SER C . 15784 1 250 . 1 1 23 23 SER CA C 13 56.727 0.400 . 1 . . . . 23 SER CA . 15784 1 251 . 1 1 23 23 SER N N 15 119.420 0.400 . 1 . . . . 23 SER N . 15784 1 252 . 1 1 24 24 PRO HA H 1 4.095 0.020 . 1 . . . . 24 PRO HA . 15784 1 253 . 1 1 24 24 PRO HB2 H 1 1.877 0.020 . 2 . . . . 24 PRO HB2 . 15784 1 254 . 1 1 24 24 PRO HB3 H 1 2.307 0.020 . 2 . . . . 24 PRO HB3 . 15784 1 255 . 1 1 24 24 PRO HD2 H 1 3.851 0.020 . 1 . . . . 24 PRO HD2 . 15784 1 256 . 1 1 24 24 PRO HD3 H 1 3.851 0.020 . 1 . . . . 24 PRO HD3 . 15784 1 257 . 1 1 24 24 PRO HG2 H 1 2.081 0.020 . 1 . . . . 24 PRO HG2 . 15784 1 258 . 1 1 24 24 PRO HG3 H 1 2.081 0.020 . 1 . . . . 24 PRO HG3 . 15784 1 259 . 1 1 24 24 PRO C C 13 179.325 0.400 . 1 . . . . 24 PRO C . 15784 1 260 . 1 1 24 24 PRO CA C 13 66.570 0.400 . 1 . . . . 24 PRO CA . 15784 1 261 . 1 1 24 24 PRO CB C 13 31.862 0.400 . 1 . . . . 24 PRO CB . 15784 1 262 . 1 1 24 24 PRO CD C 13 50.222 0.400 . 1 . . . . 24 PRO CD . 15784 1 263 . 1 1 24 24 PRO CG C 13 28.654 0.400 . 1 . . . . 24 PRO CG . 15784 1 264 . 1 1 25 25 VAL H H 1 7.563 0.020 . 1 . . . . 25 VAL H . 15784 1 265 . 1 1 25 25 VAL HA H 1 3.779 0.020 . 1 . . . . 25 VAL HA . 15784 1 266 . 1 1 25 25 VAL HB H 1 1.836 0.020 . 1 . . . . 25 VAL HB . 15784 1 267 . 1 1 25 25 VAL HG11 H 1 0.822 0.020 . 2 . . . . 25 VAL HG11 . 15784 1 268 . 1 1 25 25 VAL HG12 H 1 0.822 0.020 . 2 . . . . 25 VAL HG12 . 15784 1 269 . 1 1 25 25 VAL HG13 H 1 0.822 0.020 . 2 . . . . 25 VAL HG13 . 15784 1 270 . 1 1 25 25 VAL HG21 H 1 0.915 0.020 . 2 . . . . 25 VAL HG21 . 15784 1 271 . 1 1 25 25 VAL HG22 H 1 0.915 0.020 . 2 . . . . 25 VAL HG22 . 15784 1 272 . 1 1 25 25 VAL HG23 H 1 0.915 0.020 . 2 . . . . 25 VAL HG23 . 15784 1 273 . 1 1 25 25 VAL C C 13 178.846 0.400 . 1 . . . . 25 VAL C . 15784 1 274 . 1 1 25 25 VAL CA C 13 65.693 0.400 . 1 . . . . 25 VAL CA . 15784 1 275 . 1 1 25 25 VAL CB C 13 32.040 0.400 . 1 . . . . 25 VAL CB . 15784 1 276 . 1 1 25 25 VAL CG1 C 13 20.838 0.400 . 1 . . . . 25 VAL CG1 . 15784 1 277 . 1 1 25 25 VAL CG2 C 13 22.556 0.400 . 1 . . . . 25 VAL CG2 . 15784 1 278 . 1 1 25 25 VAL N N 15 116.405 0.400 . 1 . . . . 25 VAL N . 15784 1 279 . 1 1 26 26 GLU H H 1 7.512 0.020 . 1 . . . . 26 GLU H . 15784 1 280 . 1 1 26 26 GLU HA H 1 3.838 0.020 . 1 . . . . 26 GLU HA . 15784 1 281 . 1 1 26 26 GLU HB2 H 1 2.684 0.020 . 2 . . . . 26 GLU HB2 . 15784 1 282 . 1 1 26 26 GLU HB3 H 1 1.934 0.020 . 2 . . . . 26 GLU HB3 . 15784 1 283 . 1 1 26 26 GLU HG2 H 1 2.408 0.020 . 2 . . . . 26 GLU HG2 . 15784 1 284 . 1 1 26 26 GLU HG3 H 1 2.312 0.020 . 2 . . . . 26 GLU HG3 . 15784 1 285 . 1 1 26 26 GLU C C 13 178.766 0.400 . 1 . . . . 26 GLU C . 15784 1 286 . 1 1 26 26 GLU CA C 13 58.902 0.400 . 1 . . . . 26 GLU CA . 15784 1 287 . 1 1 26 26 GLU CB C 13 30.798 0.400 . 1 . . . . 26 GLU CB . 15784 1 288 . 1 1 26 26 GLU CG C 13 36.907 0.400 . 1 . . . . 26 GLU CG . 15784 1 289 . 1 1 26 26 GLU N N 15 122.557 0.400 . 1 . . . . 26 GLU N . 15784 1 290 . 1 1 27 27 ASP H H 1 8.669 0.020 . 1 . . . . 27 ASP H . 15784 1 291 . 1 1 27 27 ASP HA H 1 3.900 0.020 . 1 . . . . 27 ASP HA . 15784 1 292 . 1 1 27 27 ASP HB2 H 1 2.243 0.020 . 2 . . . . 27 ASP HB2 . 15784 1 293 . 1 1 27 27 ASP HB3 H 1 2.536 0.020 . 2 . . . . 27 ASP HB3 . 15784 1 294 . 1 1 27 27 ASP C C 13 177.586 0.400 . 1 . . . . 27 ASP C . 15784 1 295 . 1 1 27 27 ASP CA C 13 57.954 0.400 . 1 . . . . 27 ASP CA . 15784 1 296 . 1 1 27 27 ASP CB C 13 43.617 0.400 . 1 . . . . 27 ASP CB . 15784 1 297 . 1 1 27 27 ASP N N 15 118.012 0.400 . 1 . . . . 27 ASP N . 15784 1 298 . 1 1 28 28 GLU H H 1 7.875 0.020 . 1 . . . . 28 GLU H . 15784 1 299 . 1 1 28 28 GLU HA H 1 3.738 0.020 . 1 . . . . 28 GLU HA . 15784 1 300 . 1 1 28 28 GLU HB2 H 1 2.017 0.020 . 1 . . . . 28 GLU HB2 . 15784 1 301 . 1 1 28 28 GLU HB3 H 1 2.017 0.020 . 1 . . . . 28 GLU HB3 . 15784 1 302 . 1 1 28 28 GLU C C 13 178.837 0.400 . 1 . . . . 28 GLU C . 15784 1 303 . 1 1 28 28 GLU CA C 13 59.710 0.400 . 1 . . . . 28 GLU CA . 15784 1 304 . 1 1 28 28 GLU CB C 13 29.550 0.400 . 1 . . . . 28 GLU CB . 15784 1 305 . 1 1 28 28 GLU N N 15 118.040 0.400 . 1 . . . . 28 GLU N . 15784 1 306 . 1 1 29 29 THR H H 1 7.662 0.020 . 1 . . . . 29 THR H . 15784 1 307 . 1 1 29 29 THR HA H 1 3.739 0.020 . 1 . . . . 29 THR HA . 15784 1 308 . 1 1 29 29 THR HB H 1 4.293 0.020 . 1 . . . . 29 THR HB . 15784 1 309 . 1 1 29 29 THR HG21 H 1 1.087 0.020 . 1 . . . . 29 THR HG21 . 15784 1 310 . 1 1 29 29 THR HG22 H 1 1.087 0.020 . 1 . . . . 29 THR HG22 . 15784 1 311 . 1 1 29 29 THR HG23 H 1 1.087 0.020 . 1 . . . . 29 THR HG23 . 15784 1 312 . 1 1 29 29 THR C C 13 176.344 0.400 . 1 . . . . 29 THR C . 15784 1 313 . 1 1 29 29 THR CA C 13 66.756 0.400 . 1 . . . . 29 THR CA . 15784 1 314 . 1 1 29 29 THR CB C 13 68.663 0.400 . 1 . . . . 29 THR CB . 15784 1 315 . 1 1 29 29 THR CG2 C 13 21.561 0.400 . 1 . . . . 29 THR CG2 . 15784 1 316 . 1 1 29 29 THR N N 15 116.635 0.400 . 1 . . . . 29 THR N . 15784 1 317 . 1 1 30 30 ILE H H 1 7.875 0.020 . 1 . . . . 30 ILE H . 15784 1 318 . 1 1 30 30 ILE HA H 1 3.159 0.020 . 1 . . . . 30 ILE HA . 15784 1 319 . 1 1 30 30 ILE HB H 1 1.486 0.020 . 1 . . . . 30 ILE HB . 15784 1 320 . 1 1 30 30 ILE HD11 H 1 -0.040 0.020 . 1 . . . . 30 ILE HD11 . 15784 1 321 . 1 1 30 30 ILE HD12 H 1 -0.040 0.020 . 1 . . . . 30 ILE HD12 . 15784 1 322 . 1 1 30 30 ILE HD13 H 1 -0.040 0.020 . 1 . . . . 30 ILE HD13 . 15784 1 323 . 1 1 30 30 ILE HG12 H 1 1.267 0.020 . 2 . . . . 30 ILE HG12 . 15784 1 324 . 1 1 30 30 ILE HG13 H 1 0.686 0.020 . 2 . . . . 30 ILE HG13 . 15784 1 325 . 1 1 30 30 ILE HG21 H 1 0.559 0.020 . 1 . . . . 30 ILE HG21 . 15784 1 326 . 1 1 30 30 ILE HG22 H 1 0.559 0.020 . 1 . . . . 30 ILE HG22 . 15784 1 327 . 1 1 30 30 ILE HG23 H 1 0.559 0.020 . 1 . . . . 30 ILE HG23 . 15784 1 328 . 1 1 30 30 ILE C C 13 176.903 0.400 . 1 . . . . 30 ILE C . 15784 1 329 . 1 1 30 30 ILE CA C 13 65.390 0.400 . 1 . . . . 30 ILE CA . 15784 1 330 . 1 1 30 30 ILE CB C 13 37.356 0.400 . 1 . . . . 30 ILE CB . 15784 1 331 . 1 1 30 30 ILE CD1 C 13 14.014 0.400 . 1 . . . . 30 ILE CD1 . 15784 1 332 . 1 1 30 30 ILE CG1 C 13 28.801 0.400 . 1 . . . . 30 ILE CG1 . 15784 1 333 . 1 1 30 30 ILE CG2 C 13 18.344 0.400 . 1 . . . . 30 ILE CG2 . 15784 1 334 . 1 1 30 30 ILE N N 15 121.804 0.400 . 1 . . . . 30 ILE N . 15784 1 335 . 1 1 31 31 ARG H H 1 8.502 0.020 . 1 . . . . 31 ARG H . 15784 1 336 . 1 1 31 31 ARG HA H 1 3.508 0.020 . 1 . . . . 31 ARG HA . 15784 1 337 . 1 1 31 31 ARG HB2 H 1 1.602 0.020 . 2 . . . . 31 ARG HB2 . 15784 1 338 . 1 1 31 31 ARG HB3 H 1 1.686 0.020 . 2 . . . . 31 ARG HB3 . 15784 1 339 . 1 1 31 31 ARG HD2 H 1 2.972 0.020 . 1 . . . . 31 ARG HD2 . 15784 1 340 . 1 1 31 31 ARG HD3 H 1 2.972 0.020 . 1 . . . . 31 ARG HD3 . 15784 1 341 . 1 1 31 31 ARG HG2 H 1 1.232 0.020 . 1 . . . . 31 ARG HG2 . 15784 1 342 . 1 1 31 31 ARG HG3 H 1 1.232 0.020 . 1 . . . . 31 ARG HG3 . 15784 1 343 . 1 1 31 31 ARG C C 13 179.262 0.400 . 1 . . . . 31 ARG C . 15784 1 344 . 1 1 31 31 ARG CA C 13 60.462 0.400 . 1 . . . . 31 ARG CA . 15784 1 345 . 1 1 31 31 ARG CB C 13 30.075 0.400 . 1 . . . . 31 ARG CB . 15784 1 346 . 1 1 31 31 ARG CD C 13 43.765 0.400 . 1 . . . . 31 ARG CD . 15784 1 347 . 1 1 31 31 ARG CG C 13 28.442 0.400 . 1 . . . . 31 ARG CG . 15784 1 348 . 1 1 31 31 ARG N N 15 119.175 0.400 . 1 . . . . 31 ARG N . 15784 1 349 . 1 1 32 32 LYS H H 1 7.497 0.020 . 1 . . . . 32 LYS H . 15784 1 350 . 1 1 32 32 LYS HA H 1 3.884 0.020 . 1 . . . . 32 LYS HA . 15784 1 351 . 1 1 32 32 LYS HB2 H 1 1.751 0.020 . 1 . . . . 32 LYS HB2 . 15784 1 352 . 1 1 32 32 LYS HB3 H 1 1.751 0.020 . 1 . . . . 32 LYS HB3 . 15784 1 353 . 1 1 32 32 LYS HD2 H 1 1.572 0.020 . 2 . . . . 32 LYS HD2 . 15784 1 354 . 1 1 32 32 LYS HD3 H 1 1.478 0.020 . 2 . . . . 32 LYS HD3 . 15784 1 355 . 1 1 32 32 LYS HG2 H 1 1.309 0.020 . 1 . . . . 32 LYS HG2 . 15784 1 356 . 1 1 32 32 LYS HG3 H 1 1.309 0.020 . 1 . . . . 32 LYS HG3 . 15784 1 357 . 1 1 32 32 LYS C C 13 178.207 0.400 . 1 . . . . 32 LYS C . 15784 1 358 . 1 1 32 32 LYS CA C 13 59.176 0.400 . 1 . . . . 32 LYS CA . 15784 1 359 . 1 1 32 32 LYS CB C 13 32.020 0.400 . 1 . . . . 32 LYS CB . 15784 1 360 . 1 1 32 32 LYS CD C 13 28.724 0.400 . 1 . . . . 32 LYS CD . 15784 1 361 . 1 1 32 32 LYS CG C 13 24.890 0.400 . 1 . . . . 32 LYS CG . 15784 1 362 . 1 1 32 32 LYS N N 15 119.486 0.400 . 1 . . . . 32 LYS N . 15784 1 363 . 1 1 33 33 LYS H H 1 7.540 0.020 . 1 . . . . 33 LYS H . 15784 1 364 . 1 1 33 33 LYS HB2 H 1 2.018 0.020 . 1 . . . . 33 LYS HB2 . 15784 1 365 . 1 1 33 33 LYS HB3 H 1 2.018 0.020 . 1 . . . . 33 LYS HB3 . 15784 1 366 . 1 1 33 33 LYS C C 13 179.884 0.400 . 1 . . . . 33 LYS C . 15784 1 367 . 1 1 33 33 LYS CB C 13 32.095 0.400 . 1 . . . . 33 LYS CB . 15784 1 368 . 1 1 33 33 LYS N N 15 119.050 0.400 . 1 . . . . 33 LYS N . 15784 1 369 . 1 1 34 34 ALA H H 1 8.208 0.020 . 1 . . . . 34 ALA H . 15784 1 370 . 1 1 34 34 ALA HA H 1 3.448 0.020 . 1 . . . . 34 ALA HA . 15784 1 371 . 1 1 34 34 ALA HB1 H 1 1.040 0.020 . 1 . . . . 34 ALA HB1 . 15784 1 372 . 1 1 34 34 ALA HB2 H 1 1.040 0.020 . 1 . . . . 34 ALA HB2 . 15784 1 373 . 1 1 34 34 ALA HB3 H 1 1.040 0.020 . 1 . . . . 34 ALA HB3 . 15784 1 374 . 1 1 34 34 ALA C C 13 179.325 0.400 . 1 . . . . 34 ALA C . 15784 1 375 . 1 1 34 34 ALA CA C 13 55.826 0.400 . 1 . . . . 34 ALA CA . 15784 1 376 . 1 1 34 34 ALA CB C 13 17.665 0.400 . 1 . . . . 34 ALA CB . 15784 1 377 . 1 1 34 34 ALA N N 15 122.909 0.400 . 1 . . . . 34 ALA N . 15784 1 378 . 1 1 35 35 GLU H H 1 7.997 0.020 . 1 . . . . 35 GLU H . 15784 1 379 . 1 1 35 35 GLU HA H 1 3.877 0.020 . 1 . . . . 35 GLU HA . 15784 1 380 . 1 1 35 35 GLU HB2 H 1 2.021 0.020 . 2 . . . . 35 GLU HB2 . 15784 1 381 . 1 1 35 35 GLU HB3 H 1 1.994 0.020 . 2 . . . . 35 GLU HB3 . 15784 1 382 . 1 1 35 35 GLU C C 13 181.002 0.400 . 1 . . . . 35 GLU C . 15784 1 383 . 1 1 35 35 GLU CA C 13 59.737 0.400 . 1 . . . . 35 GLU CA . 15784 1 384 . 1 1 35 35 GLU CB C 13 29.381 0.400 . 1 . . . . 35 GLU CB . 15784 1 385 . 1 1 35 35 GLU N N 15 119.482 0.400 . 1 . . . . 35 GLU N . 15784 1 386 . 1 1 36 36 ASP H H 1 8.405 0.020 . 1 . . . . 36 ASP H . 15784 1 387 . 1 1 36 36 ASP HA H 1 4.279 0.020 . 1 . . . . 36 ASP HA . 15784 1 388 . 1 1 36 36 ASP HB2 H 1 2.599 0.020 . 1 . . . . 36 ASP HB2 . 15784 1 389 . 1 1 36 36 ASP HB3 H 1 2.599 0.020 . 1 . . . . 36 ASP HB3 . 15784 1 390 . 1 1 36 36 ASP C C 13 177.834 0.400 . 1 . . . . 36 ASP C . 15784 1 391 . 1 1 36 36 ASP CA C 13 57.178 0.400 . 1 . . . . 36 ASP CA . 15784 1 392 . 1 1 36 36 ASP CB C 13 40.502 0.400 . 1 . . . . 36 ASP CB . 15784 1 393 . 1 1 36 36 ASP N N 15 120.553 0.400 . 1 . . . . 36 ASP N . 15784 1 394 . 1 1 37 37 SER H H 1 7.481 0.020 . 1 . . . . 37 SER H . 15784 1 395 . 1 1 37 37 SER HA H 1 4.450 0.020 . 1 . . . . 37 SER HA . 15784 1 396 . 1 1 37 37 SER HB2 H 1 3.969 0.020 . 1 . . . . 37 SER HB2 . 15784 1 397 . 1 1 37 37 SER HB3 H 1 3.969 0.020 . 1 . . . . 37 SER HB3 . 15784 1 398 . 1 1 37 37 SER C C 13 174.294 0.400 . 1 . . . . 37 SER C . 15784 1 399 . 1 1 37 37 SER CA C 13 59.149 0.400 . 1 . . . . 37 SER CA . 15784 1 400 . 1 1 37 37 SER CB C 13 64.866 0.400 . 1 . . . . 37 SER CB . 15784 1 401 . 1 1 37 37 SER N N 15 112.666 0.400 . 1 . . . . 37 SER N . 15784 1 402 . 1 1 38 38 GLY H H 1 7.871 0.020 . 1 . . . . 38 GLY H . 15784 1 403 . 1 1 38 38 GLY HA2 H 1 3.895 0.020 . 2 . . . . 38 GLY HA2 . 15784 1 404 . 1 1 38 38 GLY HA3 H 1 3.772 0.020 . 2 . . . . 38 GLY HA3 . 15784 1 405 . 1 1 38 38 GLY C C 13 174.108 0.400 . 1 . . . . 38 GLY C . 15784 1 406 . 1 1 38 38 GLY CA C 13 46.433 0.400 . 1 . . . . 38 GLY CA . 15784 1 407 . 1 1 38 38 GLY N N 15 110.893 0.400 . 1 . . . . 38 GLY N . 15784 1 408 . 1 1 39 39 LEU H H 1 7.850 0.020 . 1 . . . . 39 LEU H . 15784 1 409 . 1 1 39 39 LEU HA H 1 4.782 0.020 . 1 . . . . 39 LEU HA . 15784 1 410 . 1 1 39 39 LEU HB2 H 1 1.458 0.020 . 2 . . . . 39 LEU HB2 . 15784 1 411 . 1 1 39 39 LEU HB3 H 1 1.660 0.020 . 2 . . . . 39 LEU HB3 . 15784 1 412 . 1 1 39 39 LEU HD11 H 1 0.764 0.020 . 1 . . . . 39 LEU HD11 . 15784 1 413 . 1 1 39 39 LEU HD12 H 1 0.764 0.020 . 1 . . . . 39 LEU HD12 . 15784 1 414 . 1 1 39 39 LEU HD13 H 1 0.764 0.020 . 1 . . . . 39 LEU HD13 . 15784 1 415 . 1 1 39 39 LEU HD21 H 1 0.764 0.020 . 1 . . . . 39 LEU HD21 . 15784 1 416 . 1 1 39 39 LEU HD22 H 1 0.764 0.020 . 1 . . . . 39 LEU HD22 . 15784 1 417 . 1 1 39 39 LEU HD23 H 1 0.764 0.020 . 1 . . . . 39 LEU HD23 . 15784 1 418 . 1 1 39 39 LEU HG H 1 1.456 0.020 . 1 . . . . 39 LEU HG . 15784 1 419 . 1 1 39 39 LEU C C 13 177.538 0.400 . 1 . . . . 39 LEU C . 15784 1 420 . 1 1 39 39 LEU CA C 13 53.141 0.400 . 1 . . . . 39 LEU CA . 15784 1 421 . 1 1 39 39 LEU CB C 13 47.097 0.400 . 1 . . . . 39 LEU CB . 15784 1 422 . 1 1 39 39 LEU CD1 C 13 22.817 0.400 . 1 . . . . 39 LEU CD1 . 15784 1 423 . 1 1 39 39 LEU CD2 C 13 22.817 0.400 . 1 . . . . 39 LEU CD2 . 15784 1 424 . 1 1 39 39 LEU CG C 13 26.361 0.400 . 1 . . . . 39 LEU CG . 15784 1 425 . 1 1 39 39 LEU N N 15 119.947 0.400 . 1 . . . . 39 LEU N . 15784 1 426 . 1 1 40 40 THR H H 1 7.654 0.020 . 1 . . . . 40 THR H . 15784 1 427 . 1 1 40 40 THR HA H 1 4.234 0.020 . 1 . . . . 40 THR HA . 15784 1 428 . 1 1 40 40 THR HB H 1 4.570 0.020 . 1 . . . . 40 THR HB . 15784 1 429 . 1 1 40 40 THR HG21 H 1 1.231 0.020 . 1 . . . . 40 THR HG21 . 15784 1 430 . 1 1 40 40 THR HG22 H 1 1.231 0.020 . 1 . . . . 40 THR HG22 . 15784 1 431 . 1 1 40 40 THR HG23 H 1 1.231 0.020 . 1 . . . . 40 THR HG23 . 15784 1 432 . 1 1 40 40 THR C C 13 175.658 0.400 . 1 . . . . 40 THR C . 15784 1 433 . 1 1 40 40 THR CA C 13 61.188 0.400 . 1 . . . . 40 THR CA . 15784 1 434 . 1 1 40 40 THR CB C 13 70.501 0.400 . 1 . . . . 40 THR CB . 15784 1 435 . 1 1 40 40 THR CG2 C 13 22.273 0.400 . 1 . . . . 40 THR CG2 . 15784 1 436 . 1 1 40 40 THR N N 15 109.345 0.400 . 1 . . . . 40 THR N . 15784 1 437 . 1 1 41 41 VAL H H 1 8.721 0.020 . 1 . . . . 41 VAL H . 15784 1 438 . 1 1 41 41 VAL HA H 1 3.239 0.020 . 1 . . . . 41 VAL HA . 15784 1 439 . 1 1 41 41 VAL HB H 1 1.832 0.020 . 1 . . . . 41 VAL HB . 15784 1 440 . 1 1 41 41 VAL HG11 H 1 0.613 0.020 . 2 . . . . 41 VAL HG11 . 15784 1 441 . 1 1 41 41 VAL HG12 H 1 0.613 0.020 . 2 . . . . 41 VAL HG12 . 15784 1 442 . 1 1 41 41 VAL HG13 H 1 0.613 0.020 . 2 . . . . 41 VAL HG13 . 15784 1 443 . 1 1 41 41 VAL HG21 H 1 0.830 0.020 . 2 . . . . 41 VAL HG21 . 15784 1 444 . 1 1 41 41 VAL HG22 H 1 0.830 0.020 . 2 . . . . 41 VAL HG22 . 15784 1 445 . 1 1 41 41 VAL HG23 H 1 0.830 0.020 . 2 . . . . 41 VAL HG23 . 15784 1 446 . 1 1 41 41 VAL C C 13 178.021 0.400 . 1 . . . . 41 VAL C . 15784 1 447 . 1 1 41 41 VAL CA C 13 68.189 0.400 . 1 . . . . 41 VAL CA . 15784 1 448 . 1 1 41 41 VAL CB C 13 31.300 0.400 . 1 . . . . 41 VAL CB . 15784 1 449 . 1 1 41 41 VAL CG1 C 13 21.453 0.400 . 1 . . . . 41 VAL CG1 . 15784 1 450 . 1 1 41 41 VAL CG2 C 13 24.317 0.400 . 1 . . . . 41 VAL CG2 . 15784 1 451 . 1 1 41 41 VAL N N 15 121.470 0.400 . 1 . . . . 41 VAL N . 15784 1 452 . 1 1 42 42 SER H H 1 8.424 0.020 . 1 . . . . 42 SER H . 15784 1 453 . 1 1 42 42 SER HA H 1 3.742 0.020 . 1 . . . . 42 SER HA . 15784 1 454 . 1 1 42 42 SER C C 13 175.785 0.400 . 1 . . . . 42 SER C . 15784 1 455 . 1 1 42 42 SER CA C 13 62.514 0.400 . 1 . . . . 42 SER CA . 15784 1 456 . 1 1 42 42 SER N N 15 113.251 0.400 . 1 . . . . 42 SER N . 15784 1 457 . 1 1 43 43 ALA H H 1 7.494 0.020 . 1 . . . . 43 ALA H . 15784 1 458 . 1 1 43 43 ALA HA H 1 3.916 0.020 . 1 . . . . 43 ALA HA . 15784 1 459 . 1 1 43 43 ALA HB1 H 1 1.374 0.020 . 1 . . . . 43 ALA HB1 . 15784 1 460 . 1 1 43 43 ALA HB2 H 1 1.374 0.020 . 1 . . . . 43 ALA HB2 . 15784 1 461 . 1 1 43 43 ALA HB3 H 1 1.374 0.020 . 1 . . . . 43 ALA HB3 . 15784 1 462 . 1 1 43 43 ALA C C 13 179.884 0.400 . 1 . . . . 43 ALA C . 15784 1 463 . 1 1 43 43 ALA CA C 13 55.172 0.400 . 1 . . . . 43 ALA CA . 15784 1 464 . 1 1 43 43 ALA CB C 13 19.490 0.400 . 1 . . . . 43 ALA CB . 15784 1 465 . 1 1 43 43 ALA N N 15 123.328 0.400 . 1 . . . . 43 ALA N . 15784 1 466 . 1 1 44 44 TYR H H 1 8.662 0.020 . 1 . . . . 44 TYR H . 15784 1 467 . 1 1 44 44 TYR HA H 1 3.742 0.020 . 1 . . . . 44 TYR HA . 15784 1 468 . 1 1 44 44 TYR HB2 H 1 2.773 0.020 . 2 . . . . 44 TYR HB2 . 15784 1 469 . 1 1 44 44 TYR HB3 H 1 3.102 0.020 . 2 . . . . 44 TYR HB3 . 15784 1 470 . 1 1 44 44 TYR HD1 H 1 6.749 0.020 . 1 . . . . 44 TYR HD1 . 15784 1 471 . 1 1 44 44 TYR HD2 H 1 6.749 0.020 . 1 . . . . 44 TYR HD2 . 15784 1 472 . 1 1 44 44 TYR HE1 H 1 6.659 0.020 . 1 . . . . 44 TYR HE1 . 15784 1 473 . 1 1 44 44 TYR HE2 H 1 6.659 0.020 . 1 . . . . 44 TYR HE2 . 15784 1 474 . 1 1 44 44 TYR C C 13 177.593 0.400 . 1 . . . . 44 TYR C . 15784 1 475 . 1 1 44 44 TYR CA C 13 62.514 0.400 . 1 . . . . 44 TYR CA . 15784 1 476 . 1 1 44 44 TYR CB C 13 39.211 0.400 . 1 . . . . 44 TYR CB . 15784 1 477 . 1 1 44 44 TYR CD1 C 13 132.769 0.400 . 1 . . . . 44 TYR CD1 . 15784 1 478 . 1 1 44 44 TYR CD2 C 13 132.769 0.400 . 1 . . . . 44 TYR CD2 . 15784 1 479 . 1 1 44 44 TYR CE1 C 13 118.074 0.400 . 1 . . . . 44 TYR CE1 . 15784 1 480 . 1 1 44 44 TYR CE2 C 13 118.074 0.400 . 1 . . . . 44 TYR CE2 . 15784 1 481 . 1 1 44 44 TYR N N 15 119.611 0.400 . 1 . . . . 44 TYR N . 15784 1 482 . 1 1 45 45 ILE H H 1 8.445 0.020 . 1 . . . . 45 ILE H . 15784 1 483 . 1 1 45 45 ILE HA H 1 3.138 0.020 . 1 . . . . 45 ILE HA . 15784 1 484 . 1 1 45 45 ILE HB H 1 1.667 0.020 . 1 . . . . 45 ILE HB . 15784 1 485 . 1 1 45 45 ILE HD11 H 1 0.651 0.020 . 1 . . . . 45 ILE HD11 . 15784 1 486 . 1 1 45 45 ILE HD12 H 1 0.651 0.020 . 1 . . . . 45 ILE HD12 . 15784 1 487 . 1 1 45 45 ILE HD13 H 1 0.651 0.020 . 1 . . . . 45 ILE HD13 . 15784 1 488 . 1 1 45 45 ILE HG12 H 1 2.190 0.020 . 1 . . . . 45 ILE HG12 . 15784 1 489 . 1 1 45 45 ILE HG13 H 1 2.190 0.020 . 1 . . . . 45 ILE HG13 . 15784 1 490 . 1 1 45 45 ILE HG21 H 1 0.718 0.020 . 1 . . . . 45 ILE HG21 . 15784 1 491 . 1 1 45 45 ILE HG22 H 1 0.718 0.020 . 1 . . . . 45 ILE HG22 . 15784 1 492 . 1 1 45 45 ILE HG23 H 1 0.718 0.020 . 1 . . . . 45 ILE HG23 . 15784 1 493 . 1 1 45 45 ILE C C 13 177.462 0.400 . 1 . . . . 45 ILE C . 15784 1 494 . 1 1 45 45 ILE CA C 13 66.393 0.400 . 1 . . . . 45 ILE CA . 15784 1 495 . 1 1 45 45 ILE CB C 13 37.810 0.400 . 1 . . . . 45 ILE CB . 15784 1 496 . 1 1 45 45 ILE CD1 C 13 14.446 0.400 . 1 . . . . 45 ILE CD1 . 15784 1 497 . 1 1 45 45 ILE CG1 C 13 29.143 0.400 . 1 . . . . 45 ILE CG1 . 15784 1 498 . 1 1 45 45 ILE CG2 C 13 19.038 0.400 . 1 . . . . 45 ILE CG2 . 15784 1 499 . 1 1 45 45 ILE N N 15 118.859 0.400 . 1 . . . . 45 ILE N . 15784 1 500 . 1 1 46 46 ARG H H 1 8.026 0.020 . 1 . . . . 46 ARG H . 15784 1 501 . 1 1 46 46 ARG HA H 1 3.635 0.020 . 1 . . . . 46 ARG HA . 15784 1 502 . 1 1 46 46 ARG HB2 H 1 1.683 0.020 . 2 . . . . 46 ARG HB2 . 15784 1 503 . 1 1 46 46 ARG HB3 H 1 1.618 0.020 . 2 . . . . 46 ARG HB3 . 15784 1 504 . 1 1 46 46 ARG HD2 H 1 3.092 0.020 . 2 . . . . 46 ARG HD2 . 15784 1 505 . 1 1 46 46 ARG HD3 H 1 2.839 0.020 . 2 . . . . 46 ARG HD3 . 15784 1 506 . 1 1 46 46 ARG C C 13 177.462 0.400 . 1 . . . . 46 ARG C . 15784 1 507 . 1 1 46 46 ARG CA C 13 60.816 0.400 . 1 . . . . 46 ARG CA . 15784 1 508 . 1 1 46 46 ARG CB C 13 30.287 0.400 . 1 . . . . 46 ARG CB . 15784 1 509 . 1 1 46 46 ARG CD C 13 42.590 0.400 . 1 . . . . 46 ARG CD . 15784 1 510 . 1 1 46 46 ARG N N 15 117.983 0.400 . 1 . . . . 46 ARG N . 15784 1 511 . 1 1 47 47 ASN H H 1 8.026 0.020 . 1 . . . . 47 ASN H . 15784 1 512 . 1 1 47 47 ASN HA H 1 4.078 0.020 . 1 . . . . 47 ASN HA . 15784 1 513 . 1 1 47 47 ASN HB2 H 1 2.531 0.020 . 2 . . . . 47 ASN HB2 . 15784 1 514 . 1 1 47 47 ASN HB3 H 1 2.586 0.020 . 2 . . . . 47 ASN HB3 . 15784 1 515 . 1 1 47 47 ASN HD21 H 1 7.308 0.020 . 2 . . . . 47 ASN HD21 . 15784 1 516 . 1 1 47 47 ASN HD22 H 1 6.880 0.020 . 2 . . . . 47 ASN HD22 . 15784 1 517 . 1 1 47 47 ASN C C 13 177.648 0.400 . 1 . . . . 47 ASN C . 15784 1 518 . 1 1 47 47 ASN CA C 13 56.329 0.400 . 1 . . . . 47 ASN CA . 15784 1 519 . 1 1 47 47 ASN CB C 13 38.112 0.400 . 1 . . . . 47 ASN CB . 15784 1 520 . 1 1 47 47 ASN N N 15 115.323 0.400 . 1 . . . . 47 ASN N . 15784 1 521 . 1 1 47 47 ASN ND2 N 15 111.936 0.400 . 1 . . . . 47 ASN ND2 . 15784 1 522 . 1 1 48 48 ALA H H 1 7.809 0.020 . 1 . . . . 48 ALA H . 15784 1 523 . 1 1 48 48 ALA HA H 1 3.792 0.020 . 1 . . . . 48 ALA HA . 15784 1 524 . 1 1 48 48 ALA HB1 H 1 0.899 0.020 . 1 . . . . 48 ALA HB1 . 15784 1 525 . 1 1 48 48 ALA HB2 H 1 0.899 0.020 . 1 . . . . 48 ALA HB2 . 15784 1 526 . 1 1 48 48 ALA HB3 H 1 0.899 0.020 . 1 . . . . 48 ALA HB3 . 15784 1 527 . 1 1 48 48 ALA C C 13 179.325 0.400 . 1 . . . . 48 ALA C . 15784 1 528 . 1 1 48 48 ALA CA C 13 54.393 0.400 . 1 . . . . 48 ALA CA . 15784 1 529 . 1 1 48 48 ALA CB C 13 16.905 0.400 . 1 . . . . 48 ALA CB . 15784 1 530 . 1 1 48 48 ALA N N 15 121.450 0.400 . 1 . . . . 48 ALA N . 15784 1 531 . 1 1 49 49 ALA H H 1 7.863 0.020 . 1 . . . . 49 ALA H . 15784 1 532 . 1 1 49 49 ALA HA H 1 3.821 0.020 . 1 . . . . 49 ALA HA . 15784 1 533 . 1 1 49 49 ALA HB1 H 1 1.402 0.020 . 1 . . . . 49 ALA HB1 . 15784 1 534 . 1 1 49 49 ALA HB2 H 1 1.402 0.020 . 1 . . . . 49 ALA HB2 . 15784 1 535 . 1 1 49 49 ALA HB3 H 1 1.402 0.020 . 1 . . . . 49 ALA HB3 . 15784 1 536 . 1 1 49 49 ALA C C 13 178.503 0.400 . 1 . . . . 49 ALA C . 15784 1 537 . 1 1 49 49 ALA CA C 13 54.016 0.400 . 1 . . . . 49 ALA CA . 15784 1 538 . 1 1 49 49 ALA CB C 13 19.693 0.400 . 1 . . . . 49 ALA CB . 15784 1 539 . 1 1 49 49 ALA N N 15 117.188 0.400 . 1 . . . . 49 ALA N . 15784 1 540 . 1 1 50 50 LEU H H 1 7.610 0.020 . 1 . . . . 50 LEU H . 15784 1 541 . 1 1 50 50 LEU HA H 1 4.062 0.020 . 1 . . . . 50 LEU HA . 15784 1 542 . 1 1 50 50 LEU HB2 H 1 1.685 0.020 . 2 . . . . 50 LEU HB2 . 15784 1 543 . 1 1 50 50 LEU HB3 H 1 1.431 0.020 . 2 . . . . 50 LEU HB3 . 15784 1 544 . 1 1 50 50 LEU HD11 H 1 0.816 0.020 . 2 . . . . 50 LEU HD11 . 15784 1 545 . 1 1 50 50 LEU HD12 H 1 0.816 0.020 . 2 . . . . 50 LEU HD12 . 15784 1 546 . 1 1 50 50 LEU HD13 H 1 0.816 0.020 . 2 . . . . 50 LEU HD13 . 15784 1 547 . 1 1 50 50 LEU HD21 H 1 0.857 0.020 . 2 . . . . 50 LEU HD21 . 15784 1 548 . 1 1 50 50 LEU HD22 H 1 0.857 0.020 . 2 . . . . 50 LEU HD22 . 15784 1 549 . 1 1 50 50 LEU HD23 H 1 0.857 0.020 . 2 . . . . 50 LEU HD23 . 15784 1 550 . 1 1 50 50 LEU HG H 1 1.673 0.020 . 1 . . . . 50 LEU HG . 15784 1 551 . 1 1 50 50 LEU C C 13 176.716 0.400 . 1 . . . . 50 LEU C . 15784 1 552 . 1 1 50 50 LEU CA C 13 55.766 0.400 . 1 . . . . 50 LEU CA . 15784 1 553 . 1 1 50 50 LEU CB C 13 43.320 0.400 . 1 . . . . 50 LEU CB . 15784 1 554 . 1 1 50 50 LEU CD1 C 13 23.312 0.400 . 1 . . . . 50 LEU CD1 . 15784 1 555 . 1 1 50 50 LEU CD2 C 13 25.503 0.400 . 1 . . . . 50 LEU CD2 . 15784 1 556 . 1 1 50 50 LEU CG C 13 27.620 0.400 . 1 . . . . 50 LEU CG . 15784 1 557 . 1 1 50 50 LEU N N 15 116.113 0.400 . 1 . . . . 50 LEU N . 15784 1 558 . 1 1 51 51 ASN H H 1 7.277 0.020 . 1 . . . . 51 ASN H . 15784 1 559 . 1 1 51 51 ASN HA H 1 4.355 0.020 . 1 . . . . 51 ASN HA . 15784 1 560 . 1 1 51 51 ASN HB2 H 1 2.599 0.020 . 1 . . . . 51 ASN HB2 . 15784 1 561 . 1 1 51 51 ASN HB3 H 1 2.599 0.020 . 1 . . . . 51 ASN HB3 . 15784 1 562 . 1 1 51 51 ASN HD21 H 1 7.484 0.020 . 2 . . . . 51 ASN HD21 . 15784 1 563 . 1 1 51 51 ASN HD22 H 1 6.630 0.020 . 2 . . . . 51 ASN HD22 . 15784 1 564 . 1 1 51 51 ASN C C 13 179.908 0.400 . 1 . . . . 51 ASN C . 15784 1 565 . 1 1 51 51 ASN CA C 13 55.505 0.400 . 1 . . . . 51 ASN CA . 15784 1 566 . 1 1 51 51 ASN CB C 13 40.502 0.400 . 1 . . . . 51 ASN CB . 15784 1 567 . 1 1 51 51 ASN N N 15 123.881 0.400 . 1 . . . . 51 ASN N . 15784 1 568 . 1 1 51 51 ASN ND2 N 15 113.123 0.400 . 1 . . . . 51 ASN ND2 . 15784 1 stop_ save_