data_17355 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17355 _Entry.Title ; NMR solution structure of meACP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-09 _Entry.Accession_date 2010-12-09 _Entry.Last_release_date 2012-07-25 _Entry.Original_release_date 2012-07-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 'Jack Wee' Lim . . . 17355 2 Daiwen Yang . . . 17355 3 Kong Rong . . . 17355 4 Elavazhagan Murugan . . . 17355 5 Lawrence Ho . C.L. . 17355 6 Zhao-Xun Liang . . . 17355 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' . 17355 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acyl Carrier Protein' . 17355 'Micromonospora echinospora' . 17355 NMR . 17355 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17355 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 304 17355 '15N chemical shifts' 94 17355 '1H chemical shifts' 591 17355 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 . . 2012-07-25 2010-12-09 original author . 17355 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L9F 'BMRB Entry Tracking System' 17355 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17355 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21674045 _Citation.Full_citation . _Citation.Title 'Solution structures of the acyl carrier protein domain from the highly reducing type I iterative polyketide synthase CalE8' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 6 _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 e20549 _Citation.Page_last e20549 _Citation.Year 2011 _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 'Jack Wee' Lim . . . 17355 1 2 Kong Rong . . . 17355 1 3 Elavazhagan Murugan . . . 17355 1 4 Lawrence Ho . C.L. . 17355 1 5 Zhao-Xun Liang . . . 17355 1 6 Daiwen Yang . . . 17355 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17355 _Assembly.ID 1 _Assembly.Name meACP _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 meACP 1 $meACP A . yes native no no . . . 17355 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_meACP _Entity.Sf_category entity _Entity.Sf_framecode meACP _Entity.Entry_ID 17355 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name meACP _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 ; MARADDTALPAATGALELVR HLVAERAELPVEVLRDDSRF LDDLHMSSITVGQLVNEAAR AMGLSAVAMPTNFATATVRE MAEALEAREREAPHLEHHHH HH ; _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 102 _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 11222.739 _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 2L9F . "Nmr Solution Structure Of Meacp" . . . . . 100.00 102 100.00 100.00 1.74e-62 . . . . 17355 1 2 no GB AAM94794 . "CalE8 [Micromonospora echinospora]" . . . . . 91.18 1919 100.00 100.00 3.14e-49 . . . . 17355 1 3 no GB ACG56282 . "CalE8 [synthetic construct]" . . . . . 91.18 1919 100.00 100.00 3.14e-49 . . . . 17355 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 . MET . 17355 1 2 . ALA . 17355 1 3 . ARG . 17355 1 4 . ALA . 17355 1 5 . ASP . 17355 1 6 . ASP . 17355 1 7 . THR . 17355 1 8 . ALA . 17355 1 9 . LEU . 17355 1 10 . PRO . 17355 1 11 . ALA . 17355 1 12 . ALA . 17355 1 13 . THR . 17355 1 14 . GLY . 17355 1 15 . ALA . 17355 1 16 . LEU . 17355 1 17 . GLU . 17355 1 18 . LEU . 17355 1 19 . VAL . 17355 1 20 . ARG . 17355 1 21 . HIS . 17355 1 22 . LEU . 17355 1 23 . VAL . 17355 1 24 . ALA . 17355 1 25 . GLU . 17355 1 26 . ARG . 17355 1 27 . ALA . 17355 1 28 . GLU . 17355 1 29 . LEU . 17355 1 30 . PRO . 17355 1 31 . VAL . 17355 1 32 . GLU . 17355 1 33 . VAL . 17355 1 34 . LEU . 17355 1 35 . ARG . 17355 1 36 . ASP . 17355 1 37 . ASP . 17355 1 38 . SER . 17355 1 39 . ARG . 17355 1 40 . PHE . 17355 1 41 . LEU . 17355 1 42 . ASP . 17355 1 43 . ASP . 17355 1 44 . LEU . 17355 1 45 . HIS . 17355 1 46 . MET . 17355 1 47 . SER . 17355 1 48 . SER . 17355 1 49 . ILE . 17355 1 50 . THR . 17355 1 51 . VAL . 17355 1 52 . GLY . 17355 1 53 . GLN . 17355 1 54 . LEU . 17355 1 55 . VAL . 17355 1 56 . ASN . 17355 1 57 . GLU . 17355 1 58 . ALA . 17355 1 59 . ALA . 17355 1 60 . ARG . 17355 1 61 . ALA . 17355 1 62 . MET . 17355 1 63 . GLY . 17355 1 64 . LEU . 17355 1 65 . SER . 17355 1 66 . ALA . 17355 1 67 . VAL . 17355 1 68 . ALA . 17355 1 69 . MET . 17355 1 70 . PRO . 17355 1 71 . THR . 17355 1 72 . ASN . 17355 1 73 . PHE . 17355 1 74 . ALA . 17355 1 75 . THR . 17355 1 76 . ALA . 17355 1 77 . THR . 17355 1 78 . VAL . 17355 1 79 . ARG . 17355 1 80 . GLU . 17355 1 81 . MET . 17355 1 82 . ALA . 17355 1 83 . GLU . 17355 1 84 . ALA . 17355 1 85 . LEU . 17355 1 86 . GLU . 17355 1 87 . ALA . 17355 1 88 . ARG . 17355 1 89 . GLU . 17355 1 90 . ARG . 17355 1 91 . GLU . 17355 1 92 . ALA . 17355 1 93 . PRO . 17355 1 94 . HIS . 17355 1 95 . LEU . 17355 1 96 . GLU . 17355 1 97 . HIS . 17355 1 98 . HIS . 17355 1 99 . HIS . 17355 1 100 . HIS . 17355 1 101 . HIS . 17355 1 102 . HIS . 17355 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 . MET 1 1 17355 1 . ALA 2 2 17355 1 . ARG 3 3 17355 1 . ALA 4 4 17355 1 . ASP 5 5 17355 1 . ASP 6 6 17355 1 . THR 7 7 17355 1 . ALA 8 8 17355 1 . LEU 9 9 17355 1 . PRO 10 10 17355 1 . ALA 11 11 17355 1 . ALA 12 12 17355 1 . THR 13 13 17355 1 . GLY 14 14 17355 1 . ALA 15 15 17355 1 . LEU 16 16 17355 1 . GLU 17 17 17355 1 . LEU 18 18 17355 1 . VAL 19 19 17355 1 . ARG 20 20 17355 1 . HIS 21 21 17355 1 . LEU 22 22 17355 1 . VAL 23 23 17355 1 . ALA 24 24 17355 1 . GLU 25 25 17355 1 . ARG 26 26 17355 1 . ALA 27 27 17355 1 . GLU 28 28 17355 1 . LEU 29 29 17355 1 . PRO 30 30 17355 1 . VAL 31 31 17355 1 . GLU 32 32 17355 1 . VAL 33 33 17355 1 . LEU 34 34 17355 1 . ARG 35 35 17355 1 . ASP 36 36 17355 1 . ASP 37 37 17355 1 . SER 38 38 17355 1 . ARG 39 39 17355 1 . PHE 40 40 17355 1 . LEU 41 41 17355 1 . ASP 42 42 17355 1 . ASP 43 43 17355 1 . LEU 44 44 17355 1 . HIS 45 45 17355 1 . MET 46 46 17355 1 . SER 47 47 17355 1 . SER 48 48 17355 1 . ILE 49 49 17355 1 . THR 50 50 17355 1 . VAL 51 51 17355 1 . GLY 52 52 17355 1 . GLN 53 53 17355 1 . LEU 54 54 17355 1 . VAL 55 55 17355 1 . ASN 56 56 17355 1 . GLU 57 57 17355 1 . ALA 58 58 17355 1 . ALA 59 59 17355 1 . ARG 60 60 17355 1 . ALA 61 61 17355 1 . MET 62 62 17355 1 . GLY 63 63 17355 1 . LEU 64 64 17355 1 . SER 65 65 17355 1 . ALA 66 66 17355 1 . VAL 67 67 17355 1 . ALA 68 68 17355 1 . MET 69 69 17355 1 . PRO 70 70 17355 1 . THR 71 71 17355 1 . ASN 72 72 17355 1 . PHE 73 73 17355 1 . ALA 74 74 17355 1 . THR 75 75 17355 1 . ALA 76 76 17355 1 . THR 77 77 17355 1 . VAL 78 78 17355 1 . ARG 79 79 17355 1 . GLU 80 80 17355 1 . MET 81 81 17355 1 . ALA 82 82 17355 1 . GLU 83 83 17355 1 . ALA 84 84 17355 1 . LEU 85 85 17355 1 . GLU 86 86 17355 1 . ALA 87 87 17355 1 . ARG 88 88 17355 1 . GLU 89 89 17355 1 . ARG 90 90 17355 1 . GLU 91 91 17355 1 . ALA 92 92 17355 1 . PRO 93 93 17355 1 . HIS 94 94 17355 1 . LEU 95 95 17355 1 . GLU 96 96 17355 1 . HIS 97 97 17355 1 . HIS 98 98 17355 1 . HIS 99 99 17355 1 . HIS 100 100 17355 1 . HIS 101 101 17355 1 . HIS 102 102 17355 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 17355 _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 $meACP . 1877 organism . 'Micromonospora echinospora' 'Micromonospora echinospora' . . Bacteria . Micromonospora echinospora . . . . . . . . . . . . . . . . . . . . . 17355 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 17355 _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 $meACP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET26 . . . . . . 17355 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17355 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17355 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17355 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17355 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17355 1 5 meACP '[U-99% 13C; U-99% 15N]' . . 1 $meACP . . 1 . . mM . . . . 17355 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17355 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17355 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 17355 _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 pH 6.85 . pH 17355 1 pressure 1 . atm 17355 1 temperature 298 . K 17355 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRspy _Software.Sf_category software _Software.Sf_framecode NMRspy _Software.Entry_ID 17355 _Software.ID 1 _Software.Name NMRspy _Software.Version 20101110 _Software.Details 'XYZ4D extension' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zheng Yu' ; Department of Biological Sciences National University of Singapore 14 Science Drive 4 Singapore 117543 ; ; dbsydw@nus.edu.sg ZhengYuHome@gmail.com ; 17355 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17355 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17355 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17355 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17355 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17355 _Software.ID 3 _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' . . 17355 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17355 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17355 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17355 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17355 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17355 _Software.ID 5 _Software.Name Molmol _Software.Version 2K.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17355 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17355 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 17355 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17355 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 17355 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 17355 _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 . . . . . . . . . . . . . . . . 17355 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17355 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17355 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17355 1 5 '4D timeshared15N-13C edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17355 1 6 '3D MQ-(H)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17355 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 17355 _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 . . . . . . . . . 17355 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17355 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17355 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 17355 _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' . . . 17355 1 2 '2D 1H-13C HSQC' . . . 17355 1 3 '3D HNCA' . . . 17355 1 4 '3D HN(CO)CA' . . . 17355 1 5 '4D timeshared15N-13C edited NOESY' . . . 17355 1 6 '3D MQ-(H)CCH-TOCSY' . . . 17355 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 MET CE C 13 16.980640 0.40 . 1 . . . . 1 MET CE . 17355 1 2 . 1 1 1 1 MET HE1 H 1 2.043000 0.03 . 1 . . . . 1 MET HE3 . 17355 1 3 . 1 1 1 1 MET HE2 H 1 2.043000 0.03 . 1 . . . . 1 MET HE3 . 17355 1 4 . 1 1 1 1 MET HE3 H 1 2.043000 0.03 . 1 . . . . 1 MET HE3 . 17355 1 5 . 1 1 3 3 ARG CA C 13 56.560310 0.40 . 1 . . . . 3 ARG CA . 17355 1 6 . 1 1 3 3 ARG HA H 1 4.320679 0.03 . 1 . . . . 3 ARG HA . 17355 1 7 . 1 1 4 4 ALA N N 15 125.797370 0.30 . 1 . . . . 4 ALA N . 17355 1 8 . 1 1 4 4 ALA H H 1 8.563372 0.03 . 1 . . . . 4 ALA HN . 17355 1 9 . 1 1 4 4 ALA CA C 13 52.899692 0.40 . 1 . . . . 4 ALA CA . 17355 1 10 . 1 1 4 4 ALA HA H 1 4.283413 0.03 . 1 . . . . 4 ALA HA . 17355 1 11 . 1 1 4 4 ALA CB C 13 19.410952 0.40 . 1 . . . . 4 ALA CB . 17355 1 12 . 1 1 4 4 ALA HB1 H 1 1.379823 0.03 . 1 . . . . 4 ALA HB3 . 17355 1 13 . 1 1 4 4 ALA HB2 H 1 1.379823 0.03 . 1 . . . . 4 ALA HB3 . 17355 1 14 . 1 1 4 4 ALA HB3 H 1 1.379823 0.03 . 1 . . . . 4 ALA HB3 . 17355 1 15 . 1 1 5 5 ASP N N 15 118.416053 0.30 . 1 . . . . 5 ASP N . 17355 1 16 . 1 1 5 5 ASP H H 1 8.207668 0.03 . 1 . . . . 5 ASP HN . 17355 1 17 . 1 1 5 5 ASP CA C 13 54.337330 0.40 . 1 . . . . 5 ASP CA . 17355 1 18 . 1 1 5 5 ASP HA H 1 4.583657 0.03 . 1 . . . . 5 ASP HA . 17355 1 19 . 1 1 5 5 ASP CB C 13 41.186334 0.40 . 1 . . . . 5 ASP CB . 17355 1 20 . 1 1 5 5 ASP HB3 H 1 2.651545 0.03 . 2 . . . . 5 ASP HB3 . 17355 1 21 . 1 1 6 6 ASP N N 15 120.631654 0.30 . 1 . . . . 6 ASP N . 17355 1 22 . 1 1 6 6 ASP H H 1 8.140127 0.03 . 1 . . . . 6 ASP HN . 17355 1 23 . 1 1 6 6 ASP CA C 13 54.588665 0.40 . 1 . . . . 6 ASP CA . 17355 1 24 . 1 1 6 6 ASP HA H 1 4.577952 0.03 . 1 . . . . 6 ASP HA . 17355 1 25 . 1 1 6 6 ASP CB C 13 41.239347 0.40 . 1 . . . . 6 ASP CB . 17355 1 26 . 1 1 6 6 ASP HB3 H 1 2.678736 0.03 . 2 . . . . 6 ASP HB3 . 17355 1 27 . 1 1 7 7 THR N N 15 113.693458 0.30 . 1 . . . . 7 THR N . 17355 1 28 . 1 1 7 7 THR H H 1 8.044816 0.03 . 1 . . . . 7 THR HN . 17355 1 29 . 1 1 7 7 THR CA C 13 62.391818 0.40 . 1 . . . . 7 THR CA . 17355 1 30 . 1 1 7 7 THR HA H 1 4.245380 0.03 . 1 . . . . 7 THR HA . 17355 1 31 . 1 1 7 7 THR CB C 13 69.720963 0.40 . 1 . . . . 7 THR CB . 17355 1 32 . 1 1 7 7 THR HB H 1 4.222372 0.03 . 1 . . . . 7 THR HB . 17355 1 33 . 1 1 7 7 THR CG2 C 13 21.770062 0.40 . 1 . . . . 7 THR CG2 . 17355 1 34 . 1 1 7 7 THR HG21 H 1 1.191575 0.03 . 1 . . . . 7 THR HG23 . 17355 1 35 . 1 1 7 7 THR HG22 H 1 1.191575 0.03 . 1 . . . . 7 THR HG23 . 17355 1 36 . 1 1 7 7 THR HG23 H 1 1.191575 0.03 . 1 . . . . 7 THR HG23 . 17355 1 37 . 1 1 8 8 ALA N N 15 126.413946 0.30 . 1 . . . . 8 ALA N . 17355 1 38 . 1 1 8 8 ALA H H 1 8.139397 0.03 . 1 . . . . 8 ALA HN . 17355 1 39 . 1 1 8 8 ALA CA C 13 52.252946 0.40 . 1 . . . . 8 ALA CA . 17355 1 40 . 1 1 8 8 ALA HA H 1 4.314404 0.03 . 1 . . . . 8 ALA HA . 17355 1 41 . 1 1 8 8 ALA CB C 13 19.463966 0.40 . 1 . . . . 8 ALA CB . 17355 1 42 . 1 1 8 8 ALA HB1 H 1 1.350540 0.03 . 1 . . . . 8 ALA HB3 . 17355 1 43 . 1 1 8 8 ALA HB2 H 1 1.350540 0.03 . 1 . . . . 8 ALA HB3 . 17355 1 44 . 1 1 8 8 ALA HB3 H 1 1.350540 0.03 . 1 . . . . 8 ALA HB3 . 17355 1 45 . 1 1 9 9 LEU N N 15 122.921398 0.30 . 1 . . . . 9 LEU N . 17355 1 46 . 1 1 9 9 LEU H H 1 8.113116 0.03 . 1 . . . . 9 LEU HN . 17355 1 47 . 1 1 9 9 LEU CA C 13 53.087912 0.40 . 1 . . . . 9 LEU CA . 17355 1 48 . 1 1 9 9 LEU HA H 1 4.559127 0.03 . 1 . . . . 9 LEU HA . 17355 1 49 . 1 1 9 9 LEU CB C 13 41.928525 0.40 . 1 . . . . 9 LEU CB . 17355 1 50 . 1 1 9 9 LEU HB2 H 1 1.490340 0.03 . 2 . . . . 9 LEU HB2 . 17355 1 51 . 1 1 9 9 LEU HB3 H 1 1.538788 0.03 . 2 . . . . 9 LEU HB3 . 17355 1 52 . 1 1 9 9 LEU CG C 13 27.058180 0.40 . 1 . . . . 9 LEU CG . 17355 1 53 . 1 1 9 9 LEU HG H 1 1.635004 0.03 . 1 . . . . 9 LEU HG . 17355 1 54 . 1 1 9 9 LEU CD1 C 13 25.255713 0.40 . 2 . . . . 9 LEU CD1 . 17355 1 55 . 1 1 9 9 LEU HD11 H 1 0.882011 0.03 . 2 . . . . 9 LEU HD13 . 17355 1 56 . 1 1 9 9 LEU HD12 H 1 0.882011 0.03 . 2 . . . . 9 LEU HD13 . 17355 1 57 . 1 1 9 9 LEU HD13 H 1 0.882011 0.03 . 2 . . . . 9 LEU HD13 . 17355 1 58 . 1 1 9 9 LEU CD2 C 13 23.712425 0.40 . 2 . . . . 9 LEU CD2 . 17355 1 59 . 1 1 9 9 LEU HD21 H 1 0.888518 0.03 . 2 . . . . 9 LEU HD23 . 17355 1 60 . 1 1 9 9 LEU HD22 H 1 0.888518 0.03 . 2 . . . . 9 LEU HD23 . 17355 1 61 . 1 1 9 9 LEU HD23 H 1 0.888518 0.03 . 2 . . . . 9 LEU HD23 . 17355 1 62 . 1 1 10 10 PRO CA C 13 63.372571 0.40 . 1 . . . . 10 PRO CA . 17355 1 63 . 1 1 10 10 PRO HA H 1 4.366696 0.03 . 1 . . . . 10 PRO HA . 17355 1 64 . 1 1 10 10 PRO CB C 13 31.975201 0.40 . 1 . . . . 10 PRO CB . 17355 1 65 . 1 1 10 10 PRO HB2 H 1 1.865085 0.03 . 2 . . . . 10 PRO HB2 . 17355 1 66 . 1 1 10 10 PRO HB3 H 1 2.229032 0.03 . 2 . . . . 10 PRO HB3 . 17355 1 67 . 1 1 10 10 PRO CG C 13 27.270234 0.40 . 1 . . . . 10 PRO CG . 17355 1 68 . 1 1 10 10 PRO HG3 H 1 1.969667 0.03 . 2 . . . . 10 PRO HG3 . 17355 1 69 . 1 1 10 10 PRO CD C 13 50.278000 0.40 . 1 . . . . 10 PRO CD . 17355 1 70 . 1 1 10 10 PRO HD2 H 1 3.526000 0.03 . 2 . . . . 10 PRO HD2 . 17355 1 71 . 1 1 10 10 PRO HD3 H 1 3.797800 0.03 . 2 . . . . 10 PRO HD3 . 17355 1 72 . 1 1 11 11 ALA N N 15 124.349039 0.30 . 1 . . . . 11 ALA N . 17355 1 73 . 1 1 11 11 ALA H H 1 8.317352 0.03 . 1 . . . . 11 ALA HN . 17355 1 74 . 1 1 11 11 ALA CA C 13 52.495925 0.40 . 1 . . . . 11 ALA CA . 17355 1 75 . 1 1 11 11 ALA HA H 1 4.262113 0.03 . 1 . . . . 11 ALA HA . 17355 1 76 . 1 1 11 11 ALA CB C 13 19.424205 0.40 . 1 . . . . 11 ALA CB . 17355 1 77 . 1 1 11 11 ALA HB1 H 1 1.358906 0.03 . 1 . . . . 11 ALA HB3 . 17355 1 78 . 1 1 11 11 ALA HB2 H 1 1.358906 0.03 . 1 . . . . 11 ALA HB3 . 17355 1 79 . 1 1 11 11 ALA HB3 H 1 1.358906 0.03 . 1 . . . . 11 ALA HB3 . 17355 1 80 . 1 1 12 12 ALA N N 15 123.290715 0.30 . 1 . . . . 12 ALA N . 17355 1 81 . 1 1 12 12 ALA H H 1 8.287310 0.03 . 1 . . . . 12 ALA HN . 17355 1 82 . 1 1 12 12 ALA CA C 13 52.461199 0.40 . 1 . . . . 12 ALA CA . 17355 1 83 . 1 1 12 12 ALA HA H 1 4.380008 0.03 . 1 . . . . 12 ALA HA . 17355 1 84 . 1 1 12 12 ALA CB C 13 19.556740 0.40 . 1 . . . . 12 ALA CB . 17355 1 85 . 1 1 12 12 ALA HB1 H 1 1.356815 0.03 . 1 . . . . 12 ALA HB3 . 17355 1 86 . 1 1 12 12 ALA HB2 H 1 1.356815 0.03 . 1 . . . . 12 ALA HB3 . 17355 1 87 . 1 1 12 12 ALA HB3 H 1 1.356815 0.03 . 1 . . . . 12 ALA HB3 . 17355 1 88 . 1 1 13 13 THR N N 15 112.758250 0.30 . 1 . . . . 13 THR N . 17355 1 89 . 1 1 13 13 THR H H 1 8.074339 0.03 . 1 . . . . 13 THR HN . 17355 1 90 . 1 1 13 13 THR CA C 13 62.073736 0.40 . 1 . . . . 13 THR CA . 17355 1 91 . 1 1 13 13 THR HA H 1 4.349962 0.03 . 1 . . . . 13 THR HA . 17355 1 92 . 1 1 13 13 THR CB C 13 70.069970 0.40 . 1 . . . . 13 THR CB . 17355 1 93 . 1 1 13 13 THR HB H 1 4.252352 0.03 . 1 . . . . 13 THR HB . 17355 1 94 . 1 1 13 13 THR CG2 C 13 21.849583 0.40 . 1 . . . . 13 THR CG2 . 17355 1 95 . 1 1 13 13 THR HG21 H 1 1.185300 0.03 . 1 . . . . 13 THR HG23 . 17355 1 96 . 1 1 13 13 THR HG22 H 1 1.185300 0.03 . 1 . . . . 13 THR HG23 . 17355 1 97 . 1 1 13 13 THR HG23 H 1 1.185300 0.03 . 1 . . . . 13 THR HG23 . 17355 1 98 . 1 1 14 14 GLY N N 15 110.774300 0.30 . 1 . . . . 14 GLY N . 17355 1 99 . 1 1 14 14 GLY H H 1 8.404826 0.03 . 1 . . . . 14 GLY HN . 17355 1 100 . 1 1 14 14 GLY CA C 13 45.692499 0.40 . 1 . . . . 14 GLY CA . 17355 1 101 . 1 1 14 14 GLY HA2 H 1 4.061000 0.03 . 2 . . . . 14 GLY HA2 . 17355 1 102 . 1 1 14 14 GLY HA3 H 1 4.050857 0.03 . 2 . . . . 14 GLY HA3 . 17355 1 103 . 1 1 15 15 ALA N N 15 124.126617 0.30 . 1 . . . . 15 ALA N . 17355 1 104 . 1 1 15 15 ALA H H 1 8.865772 0.03 . 1 . . . . 15 ALA HN . 17355 1 105 . 1 1 15 15 ALA CA C 13 55.367501 0.40 . 1 . . . . 15 ALA CA . 17355 1 106 . 1 1 15 15 ALA HA H 1 4.136614 0.03 . 1 . . . . 15 ALA HA . 17355 1 107 . 1 1 15 15 ALA CB C 13 20.100130 0.40 . 1 . . . . 15 ALA CB . 17355 1 108 . 1 1 15 15 ALA HB1 H 1 1.455122 0.03 . 1 . . . . 15 ALA HB3 . 17355 1 109 . 1 1 15 15 ALA HB2 H 1 1.455122 0.03 . 1 . . . . 15 ALA HB3 . 17355 1 110 . 1 1 15 15 ALA HB3 H 1 1.455122 0.03 . 1 . . . . 15 ALA HB3 . 17355 1 111 . 1 1 16 16 LEU N N 15 118.012701 0.30 . 1 . . . . 16 LEU N . 17355 1 112 . 1 1 16 16 LEU H H 1 8.414279 0.03 . 1 . . . . 16 LEU HN . 17355 1 113 . 1 1 16 16 LEU CA C 13 58.820019 0.40 . 1 . . . . 16 LEU CA . 17355 1 114 . 1 1 16 16 LEU HA H 1 3.869929 0.03 . 1 . . . . 16 LEU HA . 17355 1 115 . 1 1 16 16 LEU CB C 13 41.332121 0.40 . 1 . . . . 16 LEU CB . 17355 1 116 . 1 1 16 16 LEU HB2 H 1 1.432114 0.03 . 2 . . . . 16 LEU HB2 . 17355 1 117 . 1 1 16 16 LEU HB3 H 1 1.766778 0.03 . 2 . . . . 16 LEU HB3 . 17355 1 118 . 1 1 16 16 LEU CG C 13 27.058180 0.40 . 1 . . . . 16 LEU CG . 17355 1 119 . 1 1 16 16 LEU HG H 1 1.375640 0.03 . 1 . . . . 16 LEU HG . 17355 1 120 . 1 1 16 16 LEU CD1 C 13 25.785850 0.40 . 2 . . . . 16 LEU CD1 . 17355 1 121 . 1 1 16 16 LEU HD11 H 1 0.882000 0.03 . 2 . . . . 16 LEU HD13 . 17355 1 122 . 1 1 16 16 LEU HD12 H 1 0.882000 0.03 . 2 . . . . 16 LEU HD13 . 17355 1 123 . 1 1 16 16 LEU HD13 H 1 0.882000 0.03 . 2 . . . . 16 LEU HD13 . 17355 1 124 . 1 1 16 16 LEU CD2 C 13 23.112000 0.40 . 2 . . . . 16 LEU CD2 . 17355 1 125 . 1 1 16 16 LEU HD21 H 1 0.798340 0.03 . 2 . . . . 16 LEU HD23 . 17355 1 126 . 1 1 16 16 LEU HD22 H 1 0.798340 0.03 . 2 . . . . 16 LEU HD23 . 17355 1 127 . 1 1 16 16 LEU HD23 H 1 0.798340 0.03 . 2 . . . . 16 LEU HD23 . 17355 1 128 . 1 1 17 17 GLU N N 15 117.730050 0.30 . 1 . . . . 17 GLU N . 17355 1 129 . 1 1 17 17 GLU H H 1 8.088355 0.03 . 1 . . . . 17 GLU HN . 17355 1 130 . 1 1 17 17 GLU CA C 13 59.909009 0.40 . 1 . . . . 17 GLU CA . 17355 1 131 . 1 1 17 17 GLU HA H 1 3.977649 0.03 . 1 . . . . 17 GLU HA . 17355 1 132 . 1 1 17 17 GLU CB C 13 29.211862 0.40 . 1 . . . . 17 GLU CB . 17355 1 133 . 1 1 17 17 GLU HB3 H 1 1.981172 0.03 . 2 . . . . 17 GLU HB3 . 17355 1 134 . 1 1 17 17 GLU CG C 13 36.738816 0.40 . 1 . . . . 17 GLU CG . 17355 1 135 . 1 1 17 17 GLU HG3 H 1 2.298683 0.03 . 2 . . . . 17 GLU HG3 . 17355 1 136 . 1 1 18 18 LEU N N 15 121.355131 0.30 . 1 . . . . 18 LEU N . 17355 1 137 . 1 1 18 18 LEU H H 1 7.767360 0.03 . 1 . . . . 18 LEU HN . 17355 1 138 . 1 1 18 18 LEU CA C 13 58.468803 0.40 . 1 . . . . 18 LEU CA . 17355 1 139 . 1 1 18 18 LEU HA H 1 4.164503 0.03 . 1 . . . . 18 LEU HA . 17355 1 140 . 1 1 18 18 LEU CB C 13 42.459350 0.40 . 1 . . . . 18 LEU CB . 17355 1 141 . 1 1 18 18 LEU HB2 H 1 1.673433 0.03 . 2 . . . . 18 LEU HB2 . 17355 1 142 . 1 1 18 18 LEU HB3 H 1 1.862993 0.03 . 2 . . . . 18 LEU HB3 . 17355 1 143 . 1 1 18 18 LEU CG C 13 27.270234 0.40 . 1 . . . . 18 LEU CG . 17355 1 144 . 1 1 18 18 LEU HG H 1 1.536696 0.03 . 1 . . . . 18 LEU HG . 17355 1 145 . 1 1 18 18 LEU CD1 C 13 26.032480 0.40 . 2 . . . . 18 LEU CD1 . 17355 1 146 . 1 1 18 18 LEU HD11 H 1 0.913840 0.03 . 2 . . . . 18 LEU HD13 . 17355 1 147 . 1 1 18 18 LEU HD12 H 1 0.913840 0.03 . 2 . . . . 18 LEU HD13 . 17355 1 148 . 1 1 18 18 LEU HD13 H 1 0.913840 0.03 . 2 . . . . 18 LEU HD13 . 17355 1 149 . 1 1 18 18 LEU CD2 C 13 24.066180 0.40 . 2 . . . . 18 LEU CD2 . 17355 1 150 . 1 1 18 18 LEU HD21 H 1 0.867500 0.03 . 2 . . . . 18 LEU HD23 . 17355 1 151 . 1 1 18 18 LEU HD22 H 1 0.867500 0.03 . 2 . . . . 18 LEU HD23 . 17355 1 152 . 1 1 18 18 LEU HD23 H 1 0.867500 0.03 . 2 . . . . 18 LEU HD23 . 17355 1 153 . 1 1 19 19 VAL N N 15 118.521856 0.30 . 1 . . . . 19 VAL N . 17355 1 154 . 1 1 19 19 VAL H H 1 8.661159 0.03 . 1 . . . . 19 VAL HN . 17355 1 155 . 1 1 19 19 VAL CA C 13 67.958257 0.40 . 1 . . . . 19 VAL CA . 17355 1 156 . 1 1 19 19 VAL HA H 1 3.424060 0.03 . 1 . . . . 19 VAL HA . 17355 1 157 . 1 1 19 19 VAL CB C 13 31.922188 0.40 . 1 . . . . 19 VAL CB . 17355 1 158 . 1 1 19 19 VAL HB H 1 2.160007 0.03 . 1 . . . . 19 VAL HB . 17355 1 159 . 1 1 19 19 VAL CG2 C 13 24.148250 0.40 . 2 . . . . 19 VAL CG2 . 17355 1 160 . 1 1 19 19 VAL HG21 H 1 0.915880 0.03 . 2 . . . . 19 VAL HG23 . 17355 1 161 . 1 1 19 19 VAL HG22 H 1 0.915880 0.03 . 2 . . . . 19 VAL HG23 . 17355 1 162 . 1 1 19 19 VAL HG23 H 1 0.915880 0.03 . 2 . . . . 19 VAL HG23 . 17355 1 163 . 1 1 19 19 VAL CG1 C 13 22.962870 0.40 . 2 . . . . 19 VAL CG1 . 17355 1 164 . 1 1 19 19 VAL HG11 H 1 1.068167 0.03 . 2 . . . . 19 VAL HG13 . 17355 1 165 . 1 1 19 19 VAL HG12 H 1 1.068167 0.03 . 2 . . . . 19 VAL HG13 . 17355 1 166 . 1 1 19 19 VAL HG13 H 1 1.068167 0.03 . 2 . . . . 19 VAL HG13 . 17355 1 167 . 1 1 20 20 ARG N N 15 117.958646 0.30 . 1 . . . . 20 ARG N . 17355 1 168 . 1 1 20 20 ARG H H 1 8.704541 0.03 . 1 . . . . 20 ARG HN . 17355 1 169 . 1 1 20 20 ARG CA C 13 60.993581 0.40 . 1 . . . . 20 ARG CA . 17355 1 170 . 1 1 20 20 ARG HA H 1 3.576053 0.03 . 1 . . . . 20 ARG HA . 17355 1 171 . 1 1 20 20 ARG CB C 13 30.702872 0.40 . 1 . . . . 20 ARG CB . 17355 1 172 . 1 1 20 20 ARG HB2 H 1 1.635160 0.03 . 2 . . . . 20 ARG HB2 . 17355 1 173 . 1 1 20 20 ARG HB3 H 1 1.743770 0.03 . 2 . . . . 20 ARG HB3 . 17355 1 174 . 1 1 20 20 ARG CG C 13 27.727034 0.40 . 1 . . . . 20 ARG CG . 17355 1 175 . 1 1 20 20 ARG HG2 H 1 1.427658 0.03 . 2 . . . . 20 ARG HG2 . 17355 1 176 . 1 1 20 20 ARG HG3 H 1 1.719779 0.03 . 2 . . . . 20 ARG HG3 . 17355 1 177 . 1 1 20 20 ARG CD C 13 43.982402 0.40 . 1 . . . . 20 ARG CD . 17355 1 178 . 1 1 20 20 ARG HD2 H 1 2.990391 0.03 . 2 . . . . 20 ARG HD2 . 17355 1 179 . 1 1 20 20 ARG HD3 H 1 3.290458 0.03 . 2 . . . . 20 ARG HD3 . 17355 1 180 . 1 1 21 21 HIS N N 15 115.245270 0.30 . 1 . . . . 21 HIS N . 17355 1 181 . 1 1 21 21 HIS H H 1 7.811476 0.03 . 1 . . . . 21 HIS HN . 17355 1 182 . 1 1 21 21 HIS CA C 13 60.536338 0.40 . 1 . . . . 21 HIS CA . 17355 1 183 . 1 1 21 21 HIS HA H 1 4.143587 0.03 . 1 . . . . 21 HIS HA . 17355 1 184 . 1 1 21 21 HIS CB C 13 29.099207 0.40 . 1 . . . . 21 HIS CB . 17355 1 185 . 1 1 21 21 HIS HB3 H 1 3.316689 0.03 . 2 . . . . 21 HIS HB3 . 17355 1 186 . 1 1 21 21 HIS CD2 C 13 120.412200 0.40 . 1 . . . . 21 HIS CD2 . 17355 1 187 . 1 1 21 21 HIS HD2 H 1 7.155810 0.03 . 1 . . . . 21 HIS HD2 . 17355 1 188 . 1 1 21 21 HIS CE1 C 13 136.399000 0.40 . 1 . . . . 21 HIS CE1 . 17355 1 189 . 1 1 21 21 HIS HE1 H 1 8.462140 0.03 . 1 . . . . 21 HIS HE1 . 17355 1 190 . 1 1 22 22 LEU N N 15 119.883664 0.30 . 1 . . . . 22 LEU N . 17355 1 191 . 1 1 22 22 LEU H H 1 8.301448 0.03 . 1 . . . . 22 LEU HN . 17355 1 192 . 1 1 22 22 LEU CA C 13 58.163974 0.40 . 1 . . . . 22 LEU CA . 17355 1 193 . 1 1 22 22 LEU HA H 1 4.078048 0.03 . 1 . . . . 22 LEU HA . 17355 1 194 . 1 1 22 22 LEU CB C 13 42.889399 0.40 . 1 . . . . 22 LEU CB . 17355 1 195 . 1 1 22 22 LEU HB2 H 1 1.434206 0.03 . 2 . . . . 22 LEU HB2 . 17355 1 196 . 1 1 22 22 LEU HB3 H 1 1.886002 0.03 . 2 . . . . 22 LEU HB3 . 17355 1 197 . 1 1 22 22 LEU CG C 13 26.793111 0.40 . 1 . . . . 22 LEU CG . 17355 1 198 . 1 1 22 22 LEU HG H 1 1.879727 0.03 . 1 . . . . 22 LEU HG . 17355 1 199 . 1 1 22 22 LEU CD1 C 13 25.485440 0.40 . 2 . . . . 22 LEU CD1 . 17355 1 200 . 1 1 22 22 LEU HD11 H 1 0.822050 0.03 . 2 . . . . 22 LEU HD13 . 17355 1 201 . 1 1 22 22 LEU HD12 H 1 0.822050 0.03 . 2 . . . . 22 LEU HD13 . 17355 1 202 . 1 1 22 22 LEU HD13 H 1 0.822050 0.03 . 2 . . . . 22 LEU HD13 . 17355 1 203 . 1 1 22 22 LEU CD2 C 13 23.214686 0.40 . 2 . . . . 22 LEU CD2 . 17355 1 204 . 1 1 22 22 LEU HD21 H 1 0.856911 0.03 . 2 . . . . 22 LEU HD23 . 17355 1 205 . 1 1 22 22 LEU HD22 H 1 0.856911 0.03 . 2 . . . . 22 LEU HD23 . 17355 1 206 . 1 1 22 22 LEU HD23 H 1 0.856911 0.03 . 2 . . . . 22 LEU HD23 . 17355 1 207 . 1 1 23 23 VAL N N 15 119.390855 0.30 . 1 . . . . 23 VAL N . 17355 1 208 . 1 1 23 23 VAL H H 1 8.896866 0.03 . 1 . . . . 23 VAL HN . 17355 1 209 . 1 1 23 23 VAL CA C 13 67.178661 0.40 . 1 . . . . 23 VAL CA . 17355 1 210 . 1 1 23 23 VAL HA H 1 3.428592 0.03 . 1 . . . . 23 VAL HA . 17355 1 211 . 1 1 23 23 VAL CB C 13 31.365544 0.40 . 1 . . . . 23 VAL CB . 17355 1 212 . 1 1 23 23 VAL HB H 1 2.136999 0.03 . 1 . . . . 23 VAL HB . 17355 1 213 . 1 1 23 23 VAL CG2 C 13 25.083419 0.40 . 2 . . . . 23 VAL CG2 . 17355 1 214 . 1 1 23 23 VAL HG21 H 1 1.187391 0.03 . 2 . . . . 23 VAL HG23 . 17355 1 215 . 1 1 23 23 VAL HG22 H 1 1.187391 0.03 . 2 . . . . 23 VAL HG23 . 17355 1 216 . 1 1 23 23 VAL HG23 H 1 1.187391 0.03 . 2 . . . . 23 VAL HG23 . 17355 1 217 . 1 1 23 23 VAL CG1 C 13 23.433367 0.40 . 2 . . . . 23 VAL CG1 . 17355 1 218 . 1 1 23 23 VAL HG11 H 1 0.858316 0.03 . 2 . . . . 23 VAL HG13 . 17355 1 219 . 1 1 23 23 VAL HG12 H 1 0.858316 0.03 . 2 . . . . 23 VAL HG13 . 17355 1 220 . 1 1 23 23 VAL HG13 H 1 0.858316 0.03 . 2 . . . . 23 VAL HG13 . 17355 1 221 . 1 1 24 24 ALA N N 15 121.610376 0.30 . 1 . . . . 24 ALA N . 17355 1 222 . 1 1 24 24 ALA H H 1 8.276349 0.03 . 1 . . . . 24 ALA HN . 17355 1 223 . 1 1 24 24 ALA CA C 13 55.944155 0.40 . 1 . . . . 24 ALA CA . 17355 1 224 . 1 1 24 24 ALA HA H 1 3.851467 0.03 . 1 . . . . 24 ALA HA . 17355 1 225 . 1 1 24 24 ALA CB C 13 18.041760 0.40 . 1 . . . . 24 ALA CB . 17355 1 226 . 1 1 24 24 ALA HB1 H 1 1.528381 0.03 . 1 . . . . 24 ALA HB3 . 17355 1 227 . 1 1 24 24 ALA HB2 H 1 1.528381 0.03 . 1 . . . . 24 ALA HB3 . 17355 1 228 . 1 1 24 24 ALA HB3 H 1 1.528381 0.03 . 1 . . . . 24 ALA HB3 . 17355 1 229 . 1 1 25 25 GLU N N 15 114.821640 0.30 . 1 . . . . 25 GLU N . 17355 1 230 . 1 1 25 25 GLU H H 1 7.693008 0.03 . 1 . . . . 25 GLU HN . 17355 1 231 . 1 1 25 25 GLU CA C 13 59.255173 0.40 . 1 . . . . 25 GLU CA . 17355 1 232 . 1 1 25 25 GLU HA H 1 4.041793 0.03 . 1 . . . . 25 GLU HA . 17355 1 233 . 1 1 25 25 GLU CB C 13 29.951354 0.40 . 1 . . . . 25 GLU CB . 17355 1 234 . 1 1 25 25 GLU HB3 H 1 2.057040 0.03 . 2 . . . . 25 GLU HB3 . 17355 1 235 . 1 1 25 25 GLU CG C 13 36.494620 0.40 . 1 . . . . 25 GLU CG . 17355 1 236 . 1 1 25 25 GLU HG3 H 1 2.245765 0.03 . 2 . . . . 25 GLU HG3 . 17355 1 237 . 1 1 26 26 ARG N N 15 118.509809 0.30 . 1 . . . . 26 ARG N . 17355 1 238 . 1 1 26 26 ARG H H 1 7.782715 0.03 . 1 . . . . 26 ARG HN . 17355 1 239 . 1 1 26 26 ARG CA C 13 57.090447 0.40 . 1 . . . . 26 ARG CA . 17355 1 240 . 1 1 26 26 ARG HA H 1 4.251655 0.03 . 1 . . . . 26 ARG HA . 17355 1 241 . 1 1 26 26 ARG CB C 13 30.079961 0.40 . 1 . . . . 26 ARG CB . 17355 1 242 . 1 1 26 26 ARG HB3 H 1 1.906918 0.03 . 2 . . . . 26 ARG HB3 . 17355 1 243 . 1 1 26 26 ARG CG C 13 27.256981 0.40 . 1 . . . . 26 ARG CG . 17355 1 244 . 1 1 26 26 ARG HG3 H 1 1.704028 0.03 . 2 . . . . 26 ARG HG3 . 17355 1 245 . 1 1 26 26 ARG CD C 13 42.246608 0.40 . 1 . . . . 26 ARG CD . 17355 1 246 . 1 1 26 26 ARG HD3 H 1 3.228839 0.03 . 2 . . . . 26 ARG HD3 . 17355 1 247 . 1 1 27 27 ALA N N 15 120.375150 0.30 . 1 . . . . 27 ALA N . 17355 1 248 . 1 1 27 27 ALA H H 1 8.637786 0.03 . 1 . . . . 27 ALA HN . 17355 1 249 . 1 1 27 27 ALA CA C 13 52.133660 0.40 . 1 . . . . 27 ALA CA . 17355 1 250 . 1 1 27 27 ALA HA H 1 4.341600 0.03 . 1 . . . . 27 ALA HA . 17355 1 251 . 1 1 27 27 ALA CB C 13 19.282835 0.40 . 1 . . . . 27 ALA CB . 17355 1 252 . 1 1 27 27 ALA HB1 H 1 1.393767 0.03 . 1 . . . . 27 ALA HB3 . 17355 1 253 . 1 1 27 27 ALA HB2 H 1 1.393767 0.03 . 1 . . . . 27 ALA HB3 . 17355 1 254 . 1 1 27 27 ALA HB3 H 1 1.393767 0.03 . 1 . . . . 27 ALA HB3 . 17355 1 255 . 1 1 28 28 GLU N N 15 115.493527 0.30 . 1 . . . . 28 GLU N . 17355 1 256 . 1 1 28 28 GLU H H 1 7.733965 0.03 . 1 . . . . 28 GLU HN . 17355 1 257 . 1 1 28 28 GLU CA C 13 56.940241 0.40 . 1 . . . . 28 GLU CA . 17355 1 258 . 1 1 28 28 GLU HA H 1 3.873067 0.03 . 1 . . . . 28 GLU HA . 17355 1 259 . 1 1 28 28 GLU CB C 13 27.058180 0.40 . 1 . . . . 28 GLU CB . 17355 1 260 . 1 1 28 28 GLU HB3 H 1 2.136999 0.03 . 2 . . . . 28 GLU HB3 . 17355 1 261 . 1 1 28 28 GLU CG C 13 37.117531 0.40 . 1 . . . . 28 GLU CG . 17355 1 262 . 1 1 28 28 GLU HG3 H 1 2.172557 0.03 . 2 . . . . 28 GLU HG3 . 17355 1 263 . 1 1 29 29 LEU N N 15 119.978182 0.30 . 1 . . . . 29 LEU N . 17355 1 264 . 1 1 29 29 LEU H H 1 8.075091 0.03 . 1 . . . . 29 LEU HN . 17355 1 265 . 1 1 29 29 LEU CA C 13 51.497500 0.40 . 1 . . . . 29 LEU CA . 17355 1 266 . 1 1 29 29 LEU HA H 1 4.897974 0.03 . 1 . . . . 29 LEU HA . 17355 1 267 . 1 1 29 29 LEU CB C 13 45.347910 0.40 . 1 . . . . 29 LEU CB . 17355 1 268 . 1 1 29 29 LEU HB3 H 1 1.237591 0.03 . 2 . . . . 29 LEU HB3 . 17355 1 269 . 1 1 29 29 LEU CG C 13 26.024412 0.40 . 1 . . . . 29 LEU CG . 17355 1 270 . 1 1 29 29 LEU HG H 1 1.534605 0.03 . 1 . . . . 29 LEU HG . 17355 1 271 . 1 1 29 29 LEU CD1 C 13 25.689760 0.40 . 2 . . . . 29 LEU CD1 . 17355 1 272 . 1 1 29 29 LEU HD11 H 1 0.782130 0.03 . 2 . . . . 29 LEU HD13 . 17355 1 273 . 1 1 29 29 LEU HD12 H 1 0.782130 0.03 . 2 . . . . 29 LEU HD13 . 17355 1 274 . 1 1 29 29 LEU HD13 H 1 0.782130 0.03 . 2 . . . . 29 LEU HD13 . 17355 1 275 . 1 1 29 29 LEU CD2 C 13 23.956878 0.40 . 2 . . . . 29 LEU CD2 . 17355 1 276 . 1 1 29 29 LEU HD21 H 1 0.865278 0.03 . 2 . . . . 29 LEU HD23 . 17355 1 277 . 1 1 29 29 LEU HD22 H 1 0.865278 0.03 . 2 . . . . 29 LEU HD23 . 17355 1 278 . 1 1 29 29 LEU HD23 H 1 0.865278 0.03 . 2 . . . . 29 LEU HD23 . 17355 1 279 . 1 1 30 30 PRO CA C 13 62.524352 0.40 . 1 . . . . 30 PRO CA . 17355 1 280 . 1 1 30 30 PRO HA H 1 4.460820 0.03 . 1 . . . . 30 PRO HA . 17355 1 281 . 1 1 30 30 PRO CB C 13 32.014962 0.40 . 1 . . . . 30 PRO CB . 17355 1 282 . 1 1 30 30 PRO HB2 H 1 1.889000 0.03 . 2 . . . . 30 PRO HB2 . 17355 1 283 . 1 1 30 30 PRO HB3 H 1 2.379630 0.03 . 2 . . . . 30 PRO HB3 . 17355 1 284 . 1 1 30 30 PRO CG C 13 27.738002 0.40 . 1 . . . . 30 PRO CG . 17355 1 285 . 1 1 30 30 PRO HG3 H 1 1.997920 0.03 . 2 . . . . 30 PRO HG3 . 17355 1 286 . 1 1 30 30 PRO CD C 13 50.354000 0.40 . 1 . . . . 30 PRO CD . 17355 1 287 . 1 1 30 30 PRO HD2 H 1 3.469000 0.03 . 2 . . . . 30 PRO HD2 . 17355 1 288 . 1 1 30 30 PRO HD3 H 1 3.860560 0.03 . 2 . . . . 30 PRO HD3 . 17355 1 289 . 1 1 31 31 VAL N N 15 123.773086 0.30 . 1 . . . . 31 VAL N . 17355 1 290 . 1 1 31 31 VAL H H 1 8.432382 0.03 . 1 . . . . 31 VAL HN . 17355 1 291 . 1 1 31 31 VAL CA C 13 65.493120 0.40 . 1 . . . . 31 VAL CA . 17355 1 292 . 1 1 31 31 VAL HA H 1 3.540495 0.03 . 1 . . . . 31 VAL HA . 17355 1 293 . 1 1 31 31 VAL CB C 13 31.864756 0.40 . 1 . . . . 31 VAL CB . 17355 1 294 . 1 1 31 31 VAL HB H 1 1.948750 0.03 . 1 . . . . 31 VAL HB . 17355 1 295 . 1 1 31 31 VAL CG2 C 13 21.624540 0.40 . 2 . . . . 31 VAL CG2 . 17355 1 296 . 1 1 31 31 VAL HG21 H 1 0.744840 0.03 . 2 . . . . 31 VAL HG23 . 17355 1 297 . 1 1 31 31 VAL HG22 H 1 0.744840 0.03 . 2 . . . . 31 VAL HG23 . 17355 1 298 . 1 1 31 31 VAL HG23 H 1 0.744840 0.03 . 2 . . . . 31 VAL HG23 . 17355 1 299 . 1 1 31 31 VAL CG1 C 13 20.603760 0.40 . 2 . . . . 31 VAL CG1 . 17355 1 300 . 1 1 31 31 VAL HG11 H 1 0.848544 0.03 . 2 . . . . 31 VAL HG13 . 17355 1 301 . 1 1 31 31 VAL HG12 H 1 0.848544 0.03 . 2 . . . . 31 VAL HG13 . 17355 1 302 . 1 1 31 31 VAL HG13 H 1 0.848544 0.03 . 2 . . . . 31 VAL HG13 . 17355 1 303 . 1 1 32 32 GLU N N 15 117.215432 0.30 . 1 . . . . 32 GLU N . 17355 1 304 . 1 1 32 32 GLU H H 1 8.971280 0.03 . 1 . . . . 32 GLU HN . 17355 1 305 . 1 1 32 32 GLU CA C 13 59.131475 0.40 . 1 . . . . 32 GLU CA . 17355 1 306 . 1 1 32 32 GLU HA H 1 4.052948 0.03 . 1 . . . . 32 GLU HA . 17355 1 307 . 1 1 32 32 GLU CB C 13 28.781125 0.40 . 1 . . . . 32 GLU CB . 17355 1 308 . 1 1 32 32 GLU HB3 H 1 1.982217 0.03 . 2 . . . . 32 GLU HB3 . 17355 1 309 . 1 1 32 32 GLU CG C 13 36.666915 0.40 . 1 . . . . 32 GLU CG . 17355 1 310 . 1 1 32 32 GLU HG3 H 1 2.270865 0.03 . 2 . . . . 32 GLU HG3 . 17355 1 311 . 1 1 33 33 VAL N N 15 113.610695 0.30 . 1 . . . . 33 VAL N . 17355 1 312 . 1 1 33 33 VAL H H 1 7.470198 0.03 . 1 . . . . 33 VAL HN . 17355 1 313 . 1 1 33 33 VAL CA C 13 61.795414 0.40 . 1 . . . . 33 VAL CA . 17355 1 314 . 1 1 33 33 VAL HA H 1 4.214005 0.03 . 1 . . . . 33 VAL HA . 17355 1 315 . 1 1 33 33 VAL CB C 13 32.094482 0.40 . 1 . . . . 33 VAL CB . 17355 1 316 . 1 1 33 33 VAL HB H 1 2.258315 0.03 . 1 . . . . 33 VAL HB . 17355 1 317 . 1 1 33 33 VAL CG2 C 13 21.550552 0.40 . 2 . . . . 33 VAL CG2 . 17355 1 318 . 1 1 33 33 VAL HG21 H 1 0.868789 0.03 . 2 . . . . 33 VAL HG23 . 17355 1 319 . 1 1 33 33 VAL HG22 H 1 0.868789 0.03 . 2 . . . . 33 VAL HG23 . 17355 1 320 . 1 1 33 33 VAL HG23 H 1 0.868789 0.03 . 2 . . . . 33 VAL HG23 . 17355 1 321 . 1 1 33 33 VAL CG1 C 13 20.935096 0.40 . 2 . . . . 33 VAL CG1 . 17355 1 322 . 1 1 33 33 VAL HG11 H 1 0.951035 0.03 . 2 . . . . 33 VAL HG13 . 17355 1 323 . 1 1 33 33 VAL HG12 H 1 0.951035 0.03 . 2 . . . . 33 VAL HG13 . 17355 1 324 . 1 1 33 33 VAL HG13 H 1 0.951035 0.03 . 2 . . . . 33 VAL HG13 . 17355 1 325 . 1 1 34 34 LEU N N 15 123.532706 0.30 . 1 . . . . 34 LEU N . 17355 1 326 . 1 1 34 34 LEU H H 1 7.300316 0.03 . 1 . . . . 34 LEU HN . 17355 1 327 . 1 1 34 34 LEU CA C 13 54.877124 0.40 . 1 . . . . 34 LEU CA . 17355 1 328 . 1 1 34 34 LEU HA H 1 4.113606 0.03 . 1 . . . . 34 LEU HA . 17355 1 329 . 1 1 34 34 LEU CB C 13 42.590087 0.40 . 1 . . . . 34 LEU CB . 17355 1 330 . 1 1 34 34 LEU HB2 H 1 1.390360 0.03 . 2 . . . . 34 LEU HB2 . 17355 1 331 . 1 1 34 34 LEU HB3 H 1 1.670168 0.03 . 2 . . . . 34 LEU HB3 . 17355 1 332 . 1 1 34 34 LEU CG C 13 26.913397 0.40 . 1 . . . . 34 LEU CG . 17355 1 333 . 1 1 34 34 LEU HG H 1 1.529694 0.03 . 1 . . . . 34 LEU HG . 17355 1 334 . 1 1 34 34 LEU CD1 C 13 26.700840 0.40 . 2 . . . . 34 LEU CD1 . 17355 1 335 . 1 1 34 34 LEU HD11 H 1 0.796900 0.03 . 2 . . . . 34 LEU HD13 . 17355 1 336 . 1 1 34 34 LEU HD12 H 1 0.796900 0.03 . 2 . . . . 34 LEU HD13 . 17355 1 337 . 1 1 34 34 LEU HD13 H 1 0.796900 0.03 . 2 . . . . 34 LEU HD13 . 17355 1 338 . 1 1 34 34 LEU CD2 C 13 25.494280 0.40 . 2 . . . . 34 LEU CD2 . 17355 1 339 . 1 1 34 34 LEU HD21 H 1 0.819260 0.03 . 2 . . . . 34 LEU HD23 . 17355 1 340 . 1 1 34 34 LEU HD22 H 1 0.819260 0.03 . 2 . . . . 34 LEU HD23 . 17355 1 341 . 1 1 34 34 LEU HD23 H 1 0.819260 0.03 . 2 . . . . 34 LEU HD23 . 17355 1 342 . 1 1 35 35 ARG N N 15 125.820130 0.30 . 1 . . . . 35 ARG N . 17355 1 343 . 1 1 35 35 ARG H H 1 8.414667 0.03 . 1 . . . . 35 ARG HN . 17355 1 344 . 1 1 35 35 ARG CA C 13 54.618682 0.40 . 1 . . . . 35 ARG CA . 17355 1 345 . 1 1 35 35 ARG HA H 1 4.577952 0.03 . 1 . . . . 35 ARG HA . 17355 1 346 . 1 1 35 35 ARG CB C 13 31.908651 0.40 . 1 . . . . 35 ARG CB . 17355 1 347 . 1 1 35 35 ARG HB2 H 1 1.839985 0.03 . 2 . . . . 35 ARG HB2 . 17355 1 348 . 1 1 35 35 ARG HB3 H 1 1.956089 0.03 . 2 . . . . 35 ARG HB3 . 17355 1 349 . 1 1 35 35 ARG CG C 13 27.376262 0.40 . 1 . . . . 35 ARG CG . 17355 1 350 . 1 1 35 35 ARG HG3 H 1 1.571209 0.03 . 2 . . . . 35 ARG HG3 . 17355 1 351 . 1 1 35 35 ARG CD C 13 43.571950 0.40 . 1 . . . . 35 ARG CD . 17355 1 352 . 1 1 35 35 ARG HD3 H 1 3.174456 0.03 . 2 . . . . 35 ARG HD3 . 17355 1 353 . 1 1 36 36 ASP N N 15 123.211065 0.30 . 1 . . . . 36 ASP N . 17355 1 354 . 1 1 36 36 ASP H H 1 8.879645 0.03 . 1 . . . . 36 ASP HN . 17355 1 355 . 1 1 36 36 ASP CA C 13 57.258323 0.40 . 1 . . . . 36 ASP CA . 17355 1 356 . 1 1 36 36 ASP HA H 1 4.156136 0.03 . 1 . . . . 36 ASP HA . 17355 1 357 . 1 1 36 36 ASP CB C 13 40.399963 0.40 . 1 . . . . 36 ASP CB . 17355 1 358 . 1 1 36 36 ASP HB2 H 1 2.465000 0.03 . 2 . . . . 36 ASP HB2 . 17355 1 359 . 1 1 36 36 ASP HB3 H 1 2.551146 0.03 . 2 . . . . 36 ASP HB3 . 17355 1 360 . 1 1 37 37 ASP N N 15 112.389960 0.30 . 1 . . . . 37 ASP N . 17355 1 361 . 1 1 37 37 ASP H H 1 7.800197 0.03 . 1 . . . . 37 ASP HN . 17355 1 362 . 1 1 37 37 ASP CA C 13 52.650548 0.40 . 1 . . . . 37 ASP CA . 17355 1 363 . 1 1 37 37 ASP HA H 1 4.613510 0.03 . 1 . . . . 37 ASP HA . 17355 1 364 . 1 1 37 37 ASP CB C 13 40.099552 0.40 . 1 . . . . 37 ASP CB . 17355 1 365 . 1 1 37 37 ASP HB3 H 1 2.827243 0.03 . 2 . . . . 37 ASP HB3 . 17355 1 366 . 1 1 38 38 SER N N 15 116.533961 0.30 . 1 . . . . 38 SER N . 17355 1 367 . 1 1 38 38 SER H H 1 7.375640 0.03 . 1 . . . . 38 SER HN . 17355 1 368 . 1 1 38 38 SER CA C 13 61.185756 0.40 . 1 . . . . 38 SER CA . 17355 1 369 . 1 1 38 38 SER HA H 1 4.147073 0.03 . 1 . . . . 38 SER HA . 17355 1 370 . 1 1 38 38 SER CB C 13 63.945924 0.40 . 1 . . . . 38 SER CB . 17355 1 371 . 1 1 38 38 SER HB2 H 1 3.429637 0.03 . 2 . . . . 38 SER HB2 . 17355 1 372 . 1 1 38 38 SER HB3 H 1 3.718423 0.03 . 2 . . . . 38 SER HB3 . 17355 1 373 . 1 1 39 39 ARG N N 15 124.337200 0.30 . 1 . . . . 39 ARG N . 17355 1 374 . 1 1 39 39 ARG H H 1 10.095100 0.03 . 1 . . . . 39 ARG HN . 17355 1 375 . 1 1 39 39 ARG CA C 13 55.049419 0.40 . 1 . . . . 39 ARG CA . 17355 1 376 . 1 1 39 39 ARG HA H 1 4.521478 0.03 . 1 . . . . 39 ARG HA . 17355 1 377 . 1 1 39 39 ARG CB C 13 30.722752 0.40 . 1 . . . . 39 ARG CB . 17355 1 378 . 1 1 39 39 ARG HB2 H 1 1.597354 0.03 . 2 . . . . 39 ARG HB2 . 17355 1 379 . 1 1 39 39 ARG HB3 H 1 2.125286 0.03 . 2 . . . . 39 ARG HB3 . 17355 1 380 . 1 1 39 39 ARG CG C 13 27.103720 0.40 . 1 . . . . 39 ARG CG . 17355 1 381 . 1 1 39 39 ARG HG2 H 1 1.515712 0.03 . 2 . . . . 39 ARG HG2 . 17355 1 382 . 1 1 39 39 ARG HG3 H 1 1.777836 0.03 . 2 . . . . 39 ARG HG3 . 17355 1 383 . 1 1 39 39 ARG CD C 13 43.624964 0.40 . 1 . . . . 39 ARG CD . 17355 1 384 . 1 1 39 39 ARG HD3 H 1 3.207923 0.03 . 2 . . . . 39 ARG HD3 . 17355 1 385 . 1 1 40 40 PHE N N 15 122.834465 0.30 . 1 . . . . 40 PHE N . 17355 1 386 . 1 1 40 40 PHE H H 1 7.497741 0.03 . 1 . . . . 40 PHE HN . 17355 1 387 . 1 1 40 40 PHE CA C 13 62.868941 0.40 . 1 . . . . 40 PHE CA . 17355 1 388 . 1 1 40 40 PHE HA H 1 3.916294 0.03 . 1 . . . . 40 PHE HA . 17355 1 389 . 1 1 40 40 PHE CB C 13 39.662189 0.40 . 1 . . . . 40 PHE CB . 17355 1 390 . 1 1 40 40 PHE HB3 H 1 2.981000 0.03 . 2 . . . . 40 PHE HB3 . 17355 1 391 . 1 1 40 40 PHE CD1 C 13 132.290000 0.40 . 3 . . . . 40 PHE CD1 . 17355 1 392 . 1 1 40 40 PHE HD1 H 1 7.303370 0.03 . 3 . . . . 40 PHE HD1 . 17355 1 393 . 1 1 40 40 PHE CE1 C 13 130.992600 0.40 . 3 . . . . 40 PHE CE1 . 17355 1 394 . 1 1 40 40 PHE HE1 H 1 7.099420 0.03 . 3 . . . . 40 PHE HE1 . 17355 1 395 . 1 1 40 40 PHE CZ C 13 129.161980 0.40 . 1 . . . . 40 PHE CZ . 17355 1 396 . 1 1 40 40 PHE HZ H 1 7.087040 0.03 . 1 . . . . 40 PHE HZ . 17355 1 397 . 1 1 41 41 LEU N N 15 117.682117 0.30 . 1 . . . . 41 LEU N . 17355 1 398 . 1 1 41 41 LEU H H 1 8.618651 0.03 . 1 . . . . 41 LEU HN . 17355 1 399 . 1 1 41 41 LEU CA C 13 58.110961 0.40 . 1 . . . . 41 LEU CA . 17355 1 400 . 1 1 41 41 LEU HA H 1 4.519386 0.03 . 1 . . . . 41 LEU HA . 17355 1 401 . 1 1 41 41 LEU CB C 13 41.086933 0.40 . 1 . . . . 41 LEU CB . 17355 1 402 . 1 1 41 41 LEU HB2 H 1 1.639187 0.03 . 2 . . . . 41 LEU HB2 . 17355 1 403 . 1 1 41 41 LEU HB3 H 1 1.852535 0.03 . 2 . . . . 41 LEU HB3 . 17355 1 404 . 1 1 41 41 LEU CG C 13 28.131707 0.40 . 1 . . . . 41 LEU CG . 17355 1 405 . 1 1 41 41 LEU HG H 1 1.628729 0.03 . 1 . . . . 41 LEU HG . 17355 1 406 . 1 1 41 41 LEU CD1 C 13 25.335234 0.40 . 2 . . . . 41 LEU CD1 . 17355 1 407 . 1 1 41 41 LEU HD11 H 1 0.905019 0.03 . 2 . . . . 41 LEU HD13 . 17355 1 408 . 1 1 41 41 LEU HD12 H 1 0.905019 0.03 . 2 . . . . 41 LEU HD13 . 17355 1 409 . 1 1 41 41 LEU HD13 H 1 0.905019 0.03 . 2 . . . . 41 LEU HD13 . 17355 1 410 . 1 1 41 41 LEU CD2 C 13 23.956878 0.40 . 2 . . . . 41 LEU CD2 . 17355 1 411 . 1 1 41 41 LEU HD21 H 1 0.865278 0.03 . 2 . . . . 41 LEU HD23 . 17355 1 412 . 1 1 41 41 LEU HD22 H 1 0.865278 0.03 . 2 . . . . 41 LEU HD23 . 17355 1 413 . 1 1 41 41 LEU HD23 H 1 0.865278 0.03 . 2 . . . . 41 LEU HD23 . 17355 1 414 . 1 1 42 42 ASP N N 15 114.800397 0.30 . 1 . . . . 42 ASP N . 17355 1 415 . 1 1 42 42 ASP H H 1 8.239309 0.03 . 1 . . . . 42 ASP HN . 17355 1 416 . 1 1 42 42 ASP CA C 13 57.713358 0.40 . 1 . . . . 42 ASP CA . 17355 1 417 . 1 1 42 42 ASP HA H 1 4.184722 0.03 . 1 . . . . 42 ASP HA . 17355 1 418 . 1 1 42 42 ASP CB C 13 41.206469 0.40 . 1 . . . . 42 ASP CB . 17355 1 419 . 1 1 42 42 ASP HB2 H 1 2.187199 0.03 . 2 . . . . 42 ASP HB2 . 17355 1 420 . 1 1 42 42 ASP HB3 H 1 2.575752 0.03 . 2 . . . . 42 ASP HB3 . 17355 1 421 . 1 1 43 43 ASP N N 15 111.124885 0.30 . 1 . . . . 43 ASP N . 17355 1 422 . 1 1 43 43 ASP H H 1 7.354749 0.03 . 1 . . . . 43 ASP HN . 17355 1 423 . 1 1 43 43 ASP CA C 13 56.105189 0.40 . 1 . . . . 43 ASP CA . 17355 1 424 . 1 1 43 43 ASP HA H 1 4.914707 0.03 . 1 . . . . 43 ASP HA . 17355 1 425 . 1 1 43 43 ASP CB C 13 41.703217 0.40 . 1 . . . . 43 ASP CB . 17355 1 426 . 1 1 43 43 ASP HB2 H 1 2.634811 0.03 . 2 . . . . 43 ASP HB2 . 17355 1 427 . 1 1 43 43 ASP HB3 H 1 3.036408 0.03 . 2 . . . . 43 ASP HB3 . 17355 1 428 . 1 1 44 44 LEU N N 15 114.923599 0.30 . 1 . . . . 44 LEU N . 17355 1 429 . 1 1 44 44 LEU H H 1 7.171743 0.03 . 1 . . . . 44 LEU HN . 17355 1 430 . 1 1 44 44 LEU CA C 13 54.479521 0.40 . 1 . . . . 44 LEU CA . 17355 1 431 . 1 1 44 44 LEU HA H 1 4.272571 0.03 . 1 . . . . 44 LEU HA . 17355 1 432 . 1 1 44 44 LEU CB C 13 41.671356 0.40 . 1 . . . . 44 LEU CB . 17355 1 433 . 1 1 44 44 LEU HB2 H 1 1.489128 0.03 . 2 . . . . 44 LEU HB2 . 17355 1 434 . 1 1 44 44 LEU HB3 H 1 2.303469 0.03 . 2 . . . . 44 LEU HB3 . 17355 1 435 . 1 1 44 44 LEU CG C 13 26.818361 0.40 . 1 . . . . 44 LEU CG . 17355 1 436 . 1 1 44 44 LEU HG H 1 1.252542 0.03 . 1 . . . . 44 LEU HG . 17355 1 437 . 1 1 44 44 LEU CD1 C 13 25.859430 0.40 . 2 . . . . 44 LEU CD1 . 17355 1 438 . 1 1 44 44 LEU HD11 H 1 0.541163 0.03 . 2 . . . . 44 LEU HD13 . 17355 1 439 . 1 1 44 44 LEU HD12 H 1 0.541163 0.03 . 2 . . . . 44 LEU HD13 . 17355 1 440 . 1 1 44 44 LEU HD13 H 1 0.541163 0.03 . 2 . . . . 44 LEU HD13 . 17355 1 441 . 1 1 44 44 LEU CD2 C 13 22.419480 0.40 . 2 . . . . 44 LEU CD2 . 17355 1 442 . 1 1 44 44 LEU HD21 H 1 0.601730 0.03 . 2 . . . . 44 LEU HD23 . 17355 1 443 . 1 1 44 44 LEU HD22 H 1 0.601730 0.03 . 2 . . . . 44 LEU HD23 . 17355 1 444 . 1 1 44 44 LEU HD23 H 1 0.601730 0.03 . 2 . . . . 44 LEU HD23 . 17355 1 445 . 1 1 45 45 HIS N N 15 114.429251 0.30 . 1 . . . . 45 HIS N . 17355 1 446 . 1 1 45 45 HIS H H 1 7.307758 0.03 . 1 . . . . 45 HIS HN . 17355 1 447 . 1 1 45 45 HIS CA C 13 56.189214 0.40 . 1 . . . . 45 HIS CA . 17355 1 448 . 1 1 45 45 HIS HA H 1 4.581438 0.03 . 1 . . . . 45 HIS HA . 17355 1 449 . 1 1 45 45 HIS CB C 13 26.073095 0.40 . 1 . . . . 45 HIS CB . 17355 1 450 . 1 1 45 45 HIS HB3 H 1 3.372138 0.03 . 2 . . . . 45 HIS HB3 . 17355 1 451 . 1 1 45 45 HIS CD2 C 13 119.759320 0.40 . 1 . . . . 45 HIS CD2 . 17355 1 452 . 1 1 45 45 HIS HD2 H 1 7.143500 0.03 . 1 . . . . 45 HIS HD2 . 17355 1 453 . 1 1 45 45 HIS CE1 C 13 137.830300 0.40 . 1 . . . . 45 HIS CE1 . 17355 1 454 . 1 1 45 45 HIS HE1 H 1 7.994000 0.03 . 1 . . . . 45 HIS HE1 . 17355 1 455 . 1 1 46 46 MET N N 15 118.597093 0.30 . 1 . . . . 46 MET N . 17355 1 456 . 1 1 46 46 MET H H 1 8.617628 0.03 . 1 . . . . 46 MET HN . 17355 1 457 . 1 1 46 46 MET CA C 13 55.645823 0.40 . 1 . . . . 46 MET CA . 17355 1 458 . 1 1 46 46 MET HA H 1 4.613510 0.03 . 1 . . . . 46 MET HA . 17355 1 459 . 1 1 46 46 MET CB C 13 35.500613 0.40 . 1 . . . . 46 MET CB . 17355 1 460 . 1 1 46 46 MET HB2 H 1 1.681020 0.03 . 2 . . . . 46 MET HB2 . 17355 1 461 . 1 1 46 46 MET HB3 H 1 1.936201 0.03 . 2 . . . . 46 MET HB3 . 17355 1 462 . 1 1 46 46 MET CG C 13 33.402059 0.40 . 1 . . . . 46 MET CG . 17355 1 463 . 1 1 46 46 MET HG2 H 1 2.539030 0.03 . 2 . . . . 46 MET HG2 . 17355 1 464 . 1 1 46 46 MET HG3 H 1 2.676644 0.03 . 2 . . . . 46 MET HG3 . 17355 1 465 . 1 1 46 46 MET CE C 13 18.386000 0.40 . 1 . . . . 46 MET CE . 17355 1 466 . 1 1 46 46 MET HE1 H 1 2.019200 0.03 . 1 . . . . 46 MET HE3 . 17355 1 467 . 1 1 46 46 MET HE2 H 1 2.019200 0.03 . 1 . . . . 46 MET HE3 . 17355 1 468 . 1 1 46 46 MET HE3 H 1 2.019200 0.03 . 1 . . . . 46 MET HE3 . 17355 1 469 . 1 1 47 47 SER N N 15 116.109642 0.30 . 1 . . . . 47 SER N . 17355 1 470 . 1 1 47 47 SER H H 1 8.446437 0.03 . 1 . . . . 47 SER HN . 17355 1 471 . 1 1 47 47 SER CA C 13 56.696386 0.40 . 1 . . . . 47 SER CA . 17355 1 472 . 1 1 47 47 SER HA H 1 4.559218 0.03 . 1 . . . . 47 SER HA . 17355 1 473 . 1 1 47 47 SER CB C 13 65.888039 0.40 . 1 . . . . 47 SER CB . 17355 1 474 . 1 1 47 47 SER HB2 H 1 4.019360 0.03 . 2 . . . . 47 SER HB2 . 17355 1 475 . 1 1 47 47 SER HB3 H 1 4.319285 0.03 . 2 . . . . 47 SER HB3 . 17355 1 476 . 1 1 48 48 SER N N 15 116.755643 0.30 . 1 . . . . 48 SER N . 17355 1 477 . 1 1 48 48 SER H H 1 8.948121 0.03 . 1 . . . . 48 SER HN . 17355 1 478 . 1 1 48 48 SER CA C 13 62.259689 0.40 . 1 . . . . 48 SER CA . 17355 1 479 . 1 1 48 48 SER HA H 1 3.700843 0.03 . 1 . . . . 48 SER HA . 17355 1 480 . 1 1 48 48 SER CB C 13 62.289100 0.40 . 1 . . . . 48 SER CB . 17355 1 481 . 1 1 48 48 SER HB3 H 1 3.706000 0.03 . 2 . . . . 48 SER HB3 . 17355 1 482 . 1 1 49 49 ILE N N 15 122.227119 0.30 . 1 . . . . 49 ILE N . 17355 1 483 . 1 1 49 49 ILE H H 1 7.595237 0.03 . 1 . . . . 49 ILE HN . 17355 1 484 . 1 1 49 49 ILE CA C 13 64.214809 0.40 . 1 . . . . 49 ILE CA . 17355 1 485 . 1 1 49 49 ILE HA H 1 3.806110 0.03 . 1 . . . . 49 ILE HA . 17355 1 486 . 1 1 49 49 ILE CB C 13 38.058525 0.40 . 1 . . . . 49 ILE CB . 17355 1 487 . 1 1 49 49 ILE HB H 1 1.737495 0.03 . 1 . . . . 49 ILE HB . 17355 1 488 . 1 1 49 49 ILE CG1 C 13 28.702000 0.40 . 1 . . . . 49 ILE CG1 . 17355 1 489 . 1 1 49 49 ILE HG12 H 1 1.203687 0.03 . 2 . . . . 49 ILE HG12 . 17355 1 490 . 1 1 49 49 ILE HG13 H 1 1.547155 0.03 . 2 . . . . 49 ILE HG13 . 17355 1 491 . 1 1 49 49 ILE CD1 C 13 12.532423 0.40 . 1 . . . . 49 ILE CD1 . 17355 1 492 . 1 1 49 49 ILE HD11 H 1 0.823445 0.03 . 1 . . . . 49 ILE HD13 . 17355 1 493 . 1 1 49 49 ILE HD12 H 1 0.823445 0.03 . 1 . . . . 49 ILE HD13 . 17355 1 494 . 1 1 49 49 ILE HD13 H 1 0.823445 0.03 . 1 . . . . 49 ILE HD13 . 17355 1 495 . 1 1 49 49 ILE CG2 C 13 17.290403 0.40 . 1 . . . . 49 ILE CG2 . 17355 1 496 . 1 1 49 49 ILE HG21 H 1 0.850636 0.03 . 1 . . . . 49 ILE HG23 . 17355 1 497 . 1 1 49 49 ILE HG22 H 1 0.850636 0.03 . 1 . . . . 49 ILE HG23 . 17355 1 498 . 1 1 49 49 ILE HG23 H 1 0.850636 0.03 . 1 . . . . 49 ILE HG23 . 17355 1 499 . 1 1 50 50 THR N N 15 120.233216 0.30 . 1 . . . . 50 THR N . 17355 1 500 . 1 1 50 50 THR H H 1 7.538576 0.03 . 1 . . . . 50 THR HN . 17355 1 501 . 1 1 50 50 THR CA C 13 66.427487 0.40 . 1 . . . . 50 THR CA . 17355 1 502 . 1 1 50 50 THR HA H 1 3.878296 0.03 . 1 . . . . 50 THR HA . 17355 1 503 . 1 1 50 50 THR CB C 13 68.223326 0.40 . 1 . . . . 50 THR CB . 17355 1 504 . 1 1 50 50 THR HB H 1 4.239802 0.03 . 1 . . . . 50 THR HB . 17355 1 505 . 1 1 50 50 THR CG2 C 13 22.715905 0.40 . 1 . . . . 50 THR CG2 . 17355 1 506 . 1 1 50 50 THR HG21 H 1 1.255836 0.03 . 1 . . . . 50 THR HG23 . 17355 1 507 . 1 1 50 50 THR HG22 H 1 1.255836 0.03 . 1 . . . . 50 THR HG23 . 17355 1 508 . 1 1 50 50 THR HG23 H 1 1.255836 0.03 . 1 . . . . 50 THR HG23 . 17355 1 509 . 1 1 51 51 VAL N N 15 121.319653 0.30 . 1 . . . . 51 VAL N . 17355 1 510 . 1 1 51 51 VAL H H 1 8.177988 0.03 . 1 . . . . 51 VAL HN . 17355 1 511 . 1 1 51 51 VAL CA C 13 67.439695 0.40 . 1 . . . . 51 VAL CA . 17355 1 512 . 1 1 51 51 VAL HA H 1 3.090306 0.03 . 1 . . . . 51 VAL HA . 17355 1 513 . 1 1 51 51 VAL CB C 13 31.087222 0.40 . 1 . . . . 51 VAL CB . 17355 1 514 . 1 1 51 51 VAL HB H 1 1.662195 0.03 . 1 . . . . 51 VAL HB . 17355 1 515 . 1 1 51 51 VAL CG2 C 13 24.011120 0.40 . 2 . . . . 51 VAL CG2 . 17355 1 516 . 1 1 51 51 VAL HG21 H 1 0.590710 0.03 . 2 . . . . 51 VAL HG23 . 17355 1 517 . 1 1 51 51 VAL HG22 H 1 0.590710 0.03 . 2 . . . . 51 VAL HG23 . 17355 1 518 . 1 1 51 51 VAL HG23 H 1 0.590710 0.03 . 2 . . . . 51 VAL HG23 . 17355 1 519 . 1 1 51 51 VAL CG1 C 13 21.259162 0.40 . 2 . . . . 51 VAL CG1 . 17355 1 520 . 1 1 51 51 VAL HG11 H 1 0.079588 0.03 . 2 . . . . 51 VAL HG13 . 17355 1 521 . 1 1 51 51 VAL HG12 H 1 0.079588 0.03 . 2 . . . . 51 VAL HG13 . 17355 1 522 . 1 1 51 51 VAL HG13 H 1 0.079588 0.03 . 2 . . . . 51 VAL HG13 . 17355 1 523 . 1 1 52 52 GLY N N 15 105.968000 0.30 . 1 . . . . 52 GLY N . 17355 1 524 . 1 1 52 52 GLY H H 1 8.004360 0.03 . 1 . . . . 52 GLY HN . 17355 1 525 . 1 1 52 52 GLY CA C 13 47.339219 0.40 . 1 . . . . 52 GLY CA . 17355 1 526 . 1 1 52 52 GLY HA2 H 1 3.675258 0.03 . 2 . . . . 52 GLY HA2 . 17355 1 527 . 1 1 52 52 GLY HA3 H 1 3.841237 0.03 . 2 . . . . 52 GLY HA3 . 17355 1 528 . 1 1 53 53 GLN N N 15 120.485566 0.30 . 1 . . . . 53 GLN N . 17355 1 529 . 1 1 53 53 GLN H H 1 7.674960 0.03 . 1 . . . . 53 GLN HN . 17355 1 530 . 1 1 53 53 GLN CA C 13 58.919420 0.40 . 1 . . . . 53 GLN CA . 17355 1 531 . 1 1 53 53 GLN HA H 1 4.086415 0.03 . 1 . . . . 53 GLN HA . 17355 1 532 . 1 1 53 53 GLN CB C 13 27.866639 0.40 . 1 . . . . 53 GLN CB . 17355 1 533 . 1 1 53 53 GLN HB2 H 1 2.093075 0.03 . 2 . . . . 53 GLN HB2 . 17355 1 534 . 1 1 53 53 GLN HB3 H 1 2.333614 0.03 . 2 . . . . 53 GLN HB3 . 17355 1 535 . 1 1 53 53 GLN CG C 13 33.918400 0.40 . 1 . . . . 53 GLN CG . 17355 1 536 . 1 1 53 53 GLN HG2 H 1 2.377120 0.03 . 2 . . . . 53 GLN HG2 . 17355 1 537 . 1 1 53 53 GLN HG3 H 1 2.522919 0.03 . 2 . . . . 53 GLN HG3 . 17355 1 538 . 1 1 53 53 GLN NE2 N 15 111.030300 0.30 . 1 . . . . 53 GLN NE2 . 17355 1 539 . 1 1 53 53 GLN HE21 H 1 7.430680 0.03 . 2 . . . . 53 GLN HE21 . 17355 1 540 . 1 1 53 53 GLN HE22 H 1 6.818000 0.03 . 2 . . . . 53 GLN HE22 . 17355 1 541 . 1 1 54 54 LEU N N 15 121.901199 0.30 . 1 . . . . 54 LEU N . 17355 1 542 . 1 1 54 54 LEU H H 1 8.038327 0.03 . 1 . . . . 54 LEU HN . 17355 1 543 . 1 1 54 54 LEU CA C 13 58.660678 0.40 . 1 . . . . 54 LEU CA . 17355 1 544 . 1 1 54 54 LEU HA H 1 4.049493 0.03 . 1 . . . . 54 LEU HA . 17355 1 545 . 1 1 54 54 LEU CB C 13 42.425529 0.40 . 1 . . . . 54 LEU CB . 17355 1 546 . 1 1 54 54 LEU HB2 H 1 1.413289 0.03 . 2 . . . . 54 LEU HB2 . 17355 1 547 . 1 1 54 54 LEU HB3 H 1 1.819069 0.03 . 2 . . . . 54 LEU HB3 . 17355 1 548 . 1 1 54 54 LEU CG C 13 26.912392 0.40 . 1 . . . . 54 LEU CG . 17355 1 549 . 1 1 54 54 LEU HG H 1 1.800244 0.03 . 1 . . . . 54 LEU HG . 17355 1 550 . 1 1 54 54 LEU CD1 C 13 25.024082 0.40 . 2 . . . . 54 LEU CD1 . 17355 1 551 . 1 1 54 54 LEU HD11 H 1 0.755449 0.03 . 2 . . . . 54 LEU HD13 . 17355 1 552 . 1 1 54 54 LEU HD12 H 1 0.755449 0.03 . 2 . . . . 54 LEU HD13 . 17355 1 553 . 1 1 54 54 LEU HD13 H 1 0.755449 0.03 . 2 . . . . 54 LEU HD13 . 17355 1 554 . 1 1 54 54 LEU CD2 C 13 26.865875 0.40 . 2 . . . . 54 LEU CD2 . 17355 1 555 . 1 1 54 54 LEU HD21 H 1 0.761926 0.03 . 2 . . . . 54 LEU HD23 . 17355 1 556 . 1 1 54 54 LEU HD22 H 1 0.761926 0.03 . 2 . . . . 54 LEU HD23 . 17355 1 557 . 1 1 54 54 LEU HD23 H 1 0.761926 0.03 . 2 . . . . 54 LEU HD23 . 17355 1 558 . 1 1 55 55 VAL N N 15 119.226222 0.30 . 1 . . . . 55 VAL N . 17355 1 559 . 1 1 55 55 VAL H H 1 8.374862 0.03 . 1 . . . . 55 VAL HN . 17355 1 560 . 1 1 55 55 VAL CA C 13 66.871480 0.40 . 1 . . . . 55 VAL CA . 17355 1 561 . 1 1 55 55 VAL HA H 1 3.542590 0.03 . 1 . . . . 55 VAL HA . 17355 1 562 . 1 1 55 55 VAL CB C 13 31.392050 0.40 . 1 . . . . 55 VAL CB . 17355 1 563 . 1 1 55 55 VAL HB H 1 2.049150 0.03 . 1 . . . . 55 VAL HB . 17355 1 564 . 1 1 55 55 VAL CG2 C 13 23.400234 0.40 . 2 . . . . 55 VAL CG2 . 17355 1 565 . 1 1 55 55 VAL HG21 H 1 0.923840 0.03 . 2 . . . . 55 VAL HG23 . 17355 1 566 . 1 1 55 55 VAL HG22 H 1 0.923840 0.03 . 2 . . . . 55 VAL HG23 . 17355 1 567 . 1 1 55 55 VAL HG23 H 1 0.923840 0.03 . 2 . . . . 55 VAL HG23 . 17355 1 568 . 1 1 55 55 VAL CG1 C 13 21.479891 0.40 . 2 . . . . 55 VAL CG1 . 17355 1 569 . 1 1 55 55 VAL HG11 H 1 0.915480 0.03 . 2 . . . . 55 VAL HG13 . 17355 1 570 . 1 1 55 55 VAL HG12 H 1 0.915480 0.03 . 2 . . . . 55 VAL HG13 . 17355 1 571 . 1 1 55 55 VAL HG13 H 1 0.915480 0.03 . 2 . . . . 55 VAL HG13 . 17355 1 572 . 1 1 56 56 ASN N N 15 117.986725 0.30 . 1 . . . . 56 ASN N . 17355 1 573 . 1 1 56 56 ASN H H 1 7.520701 0.03 . 1 . . . . 56 ASN HN . 17355 1 574 . 1 1 56 56 ASN CA C 13 56.557479 0.40 . 1 . . . . 56 ASN CA . 17355 1 575 . 1 1 56 56 ASN HA H 1 4.472597 0.03 . 1 . . . . 56 ASN HA . 17355 1 576 . 1 1 56 56 ASN CB C 13 38.509141 0.40 . 1 . . . . 56 ASN CB . 17355 1 577 . 1 1 56 56 ASN HB3 H 1 2.869076 0.03 . 2 . . . . 56 ASN HB3 . 17355 1 578 . 1 1 56 56 ASN ND2 N 15 111.672370 0.30 . 1 . . . . 56 ASN ND2 . 17355 1 579 . 1 1 56 56 ASN HD21 H 1 7.503430 0.03 . 2 . . . . 56 ASN HD21 . 17355 1 580 . 1 1 56 56 ASN HD22 H 1 6.818110 0.03 . 2 . . . . 56 ASN HD22 . 17355 1 581 . 1 1 57 57 GLU N N 15 121.765031 0.30 . 1 . . . . 57 GLU N . 17355 1 582 . 1 1 57 57 GLU H H 1 8.224867 0.03 . 1 . . . . 57 GLU HN . 17355 1 583 . 1 1 57 57 GLU CA C 13 59.495944 0.40 . 1 . . . . 57 GLU CA . 17355 1 584 . 1 1 57 57 GLU HA H 1 4.069682 0.03 . 1 . . . . 57 GLU HA . 17355 1 585 . 1 1 57 57 GLU CB C 13 29.394710 0.40 . 1 . . . . 57 GLU CB . 17355 1 586 . 1 1 57 57 GLU HB3 H 1 2.110669 0.03 . 2 . . . . 57 GLU HB3 . 17355 1 587 . 1 1 57 57 GLU CG C 13 36.415100 0.40 . 1 . . . . 57 GLU CG . 17355 1 588 . 1 1 57 57 GLU HG3 H 1 2.318025 0.03 . 2 . . . . 57 GLU HG3 . 17355 1 589 . 1 1 58 58 ALA N N 15 123.778902 0.30 . 1 . . . . 58 ALA N . 17355 1 590 . 1 1 58 58 ALA H H 1 8.658829 0.03 . 1 . . . . 58 ALA HN . 17355 1 591 . 1 1 58 58 ALA CA C 13 55.226706 0.40 . 1 . . . . 58 ALA CA . 17355 1 592 . 1 1 58 58 ALA HA H 1 3.874376 0.03 . 1 . . . . 58 ALA HA . 17355 1 593 . 1 1 58 58 ALA CB C 13 18.387896 0.40 . 1 . . . . 58 ALA CB . 17355 1 594 . 1 1 58 58 ALA HB1 H 1 1.325169 0.03 . 1 . . . . 58 ALA HB3 . 17355 1 595 . 1 1 58 58 ALA HB2 H 1 1.325169 0.03 . 1 . . . . 58 ALA HB3 . 17355 1 596 . 1 1 58 58 ALA HB3 H 1 1.325169 0.03 . 1 . . . . 58 ALA HB3 . 17355 1 597 . 1 1 59 59 ALA N N 15 118.655634 0.30 . 1 . . . . 59 ALA N . 17355 1 598 . 1 1 59 59 ALA H H 1 8.536644 0.03 . 1 . . . . 59 ALA HN . 17355 1 599 . 1 1 59 59 ALA CA C 13 55.871130 0.40 . 1 . . . . 59 ALA CA . 17355 1 600 . 1 1 59 59 ALA HA H 1 3.818680 0.03 . 1 . . . . 59 ALA HA . 17355 1 601 . 1 1 59 59 ALA CB C 13 18.151880 0.40 . 1 . . . . 59 ALA CB . 17355 1 602 . 1 1 59 59 ALA HB1 H 1 1.367270 0.03 . 1 . . . . 59 ALA HB3 . 17355 1 603 . 1 1 59 59 ALA HB2 H 1 1.367270 0.03 . 1 . . . . 59 ALA HB3 . 17355 1 604 . 1 1 59 59 ALA HB3 H 1 1.367270 0.03 . 1 . . . . 59 ALA HB3 . 17355 1 605 . 1 1 60 60 ARG N N 15 117.700508 0.30 . 1 . . . . 60 ARG N . 17355 1 606 . 1 1 60 60 ARG H H 1 7.922809 0.03 . 1 . . . . 60 ARG HN . 17355 1 607 . 1 1 60 60 ARG CA C 13 59.608598 0.40 . 1 . . . . 60 ARG CA . 17355 1 608 . 1 1 60 60 ARG HA H 1 4.096176 0.03 . 1 . . . . 60 ARG HA . 17355 1 609 . 1 1 60 60 ARG CB C 13 29.973934 0.40 . 1 . . . . 60 ARG CB . 17355 1 610 . 1 1 60 60 ARG HB3 H 1 1.940384 0.03 . 2 . . . . 60 ARG HB3 . 17355 1 611 . 1 1 60 60 ARG CG C 13 27.409203 0.40 . 1 . . . . 60 ARG CG . 17355 1 612 . 1 1 60 60 ARG HG2 H 1 1.599166 0.03 . 2 . . . . 60 ARG HG2 . 17355 1 613 . 1 1 60 60 ARG HG3 H 1 1.757334 0.03 . 2 . . . . 60 ARG HG3 . 17355 1 614 . 1 1 60 60 ARG CD C 13 43.386402 0.40 . 1 . . . . 60 ARG CD . 17355 1 615 . 1 1 60 60 ARG HD3 H 1 3.245573 0.03 . 2 . . . . 60 ARG HD3 . 17355 1 616 . 1 1 61 61 ALA N N 15 123.270579 0.30 . 1 . . . . 61 ALA N . 17355 1 617 . 1 1 61 61 ALA H H 1 8.044387 0.03 . 1 . . . . 61 ALA HN . 17355 1 618 . 1 1 61 61 ALA CA C 13 54.911912 0.40 . 1 . . . . 61 ALA CA . 17355 1 619 . 1 1 61 61 ALA HA H 1 4.137130 0.03 . 1 . . . . 61 ALA HA . 17355 1 620 . 1 1 61 61 ALA CB C 13 18.304000 0.40 . 1 . . . . 61 ALA CB . 17355 1 621 . 1 1 61 61 ALA HB1 H 1 1.553040 0.03 . 1 . . . . 61 ALA HB3 . 17355 1 622 . 1 1 61 61 ALA HB2 H 1 1.553040 0.03 . 1 . . . . 61 ALA HB3 . 17355 1 623 . 1 1 61 61 ALA HB3 H 1 1.553040 0.03 . 1 . . . . 61 ALA HB3 . 17355 1 624 . 1 1 62 62 MET N N 15 114.725025 0.30 . 1 . . . . 62 MET N . 17355 1 625 . 1 1 62 62 MET H H 1 7.710112 0.03 . 1 . . . . 62 MET HN . 17355 1 626 . 1 1 62 62 MET CA C 13 56.392433 0.40 . 1 . . . . 62 MET CA . 17355 1 627 . 1 1 62 62 MET HA H 1 4.296974 0.03 . 1 . . . . 62 MET HA . 17355 1 628 . 1 1 62 62 MET CB C 13 34.826533 0.40 . 1 . . . . 62 MET CB . 17355 1 629 . 1 1 62 62 MET HB2 H 1 1.927800 0.03 . 2 . . . . 62 MET HB2 . 17355 1 630 . 1 1 62 62 MET HB3 H 1 2.322827 0.03 . 2 . . . . 62 MET HB3 . 17355 1 631 . 1 1 62 62 MET CG C 13 32.677633 0.40 . 1 . . . . 62 MET CG . 17355 1 632 . 1 1 62 62 MET HG2 H 1 2.477960 0.03 . 2 . . . . 62 MET HG2 . 17355 1 633 . 1 1 62 62 MET HG3 H 1 2.584612 0.03 . 2 . . . . 62 MET HG3 . 17355 1 634 . 1 1 62 62 MET CE C 13 16.420000 0.40 . 1 . . . . 62 MET CE . 17355 1 635 . 1 1 62 62 MET HE1 H 1 1.934000 0.03 . 1 . . . . 62 MET HE3 . 17355 1 636 . 1 1 62 62 MET HE2 H 1 1.934000 0.03 . 1 . . . . 62 MET HE3 . 17355 1 637 . 1 1 62 62 MET HE3 H 1 1.934000 0.03 . 1 . . . . 62 MET HE3 . 17355 1 638 . 1 1 63 63 GLY N N 15 108.268078 0.30 . 1 . . . . 63 GLY N . 17355 1 639 . 1 1 63 63 GLY H H 1 7.846155 0.03 . 1 . . . . 63 GLY HN . 17355 1 640 . 1 1 63 63 GLY CA C 13 46.079113 0.40 . 1 . . . . 63 GLY CA . 17355 1 641 . 1 1 63 63 GLY HA2 H 1 3.822867 0.03 . 2 . . . . 63 GLY HA2 . 17355 1 642 . 1 1 63 63 GLY HA3 H 1 4.031705 0.03 . 2 . . . . 63 GLY HA3 . 17355 1 643 . 1 1 64 64 LEU N N 15 119.547200 0.30 . 1 . . . . 64 LEU N . 17355 1 644 . 1 1 64 64 LEU H H 1 8.183408 0.03 . 1 . . . . 64 LEU HN . 17355 1 645 . 1 1 64 64 LEU CA C 13 53.604795 0.40 . 1 . . . . 64 LEU CA . 17355 1 646 . 1 1 64 64 LEU HA H 1 4.525661 0.03 . 1 . . . . 64 LEU HA . 17355 1 647 . 1 1 64 64 LEU CB C 13 43.784005 0.40 . 1 . . . . 64 LEU CB . 17355 1 648 . 1 1 64 64 LEU HB2 H 1 1.473340 0.03 . 2 . . . . 64 LEU HB2 . 17355 1 649 . 1 1 64 64 LEU HB3 H 1 1.551340 0.03 . 2 . . . . 64 LEU HB3 . 17355 1 650 . 1 1 64 64 LEU CG C 13 26.528042 0.40 . 1 . . . . 64 LEU CG . 17355 1 651 . 1 1 64 64 LEU HG H 1 1.572254 0.03 . 1 . . . . 64 LEU HG . 17355 1 652 . 1 1 64 64 LEU CD1 C 13 26.103930 0.40 . 2 . . . . 64 LEU CD1 . 17355 1 653 . 1 1 64 64 LEU HD11 H 1 0.890380 0.03 . 2 . . . . 64 LEU HD13 . 17355 1 654 . 1 1 64 64 LEU HD12 H 1 0.890380 0.03 . 2 . . . . 64 LEU HD13 . 17355 1 655 . 1 1 64 64 LEU HD13 H 1 0.890380 0.03 . 2 . . . . 64 LEU HD13 . 17355 1 656 . 1 1 64 64 LEU CD2 C 13 23.135170 0.40 . 2 . . . . 64 LEU CD2 . 17355 1 657 . 1 1 64 64 LEU HD21 H 1 0.781610 0.03 . 2 . . . . 64 LEU HD23 . 17355 1 658 . 1 1 64 64 LEU HD22 H 1 0.781610 0.03 . 2 . . . . 64 LEU HD23 . 17355 1 659 . 1 1 64 64 LEU HD23 H 1 0.781610 0.03 . 2 . . . . 64 LEU HD23 . 17355 1 660 . 1 1 65 65 SER N N 15 115.418000 0.30 . 1 . . . . 65 SER N . 17355 1 661 . 1 1 65 65 SER H H 1 8.302318 0.03 . 1 . . . . 65 SER HN . 17355 1 662 . 1 1 65 65 SER CA C 13 58.318598 0.40 . 1 . . . . 65 SER CA . 17355 1 663 . 1 1 65 65 SER HA H 1 4.327652 0.03 . 1 . . . . 65 SER HA . 17355 1 664 . 1 1 65 65 SER CB C 13 64.181031 0.40 . 1 . . . . 65 SER CB . 17355 1 665 . 1 1 65 65 SER HB3 H 1 3.837509 0.03 . 2 . . . . 65 SER HB3 . 17355 1 666 . 1 1 66 66 ALA N N 15 124.266439 0.30 . 1 . . . . 66 ALA N . 17355 1 667 . 1 1 66 66 ALA H H 1 8.262368 0.03 . 1 . . . . 66 ALA HN . 17355 1 668 . 1 1 66 66 ALA CA C 13 52.624042 0.40 . 1 . . . . 66 ALA CA . 17355 1 669 . 1 1 66 66 ALA HA H 1 4.211910 0.03 . 1 . . . . 66 ALA HA . 17355 1 670 . 1 1 66 66 ALA CB C 13 19.309000 0.40 . 1 . . . . 66 ALA CB . 17355 1 671 . 1 1 66 66 ALA HB1 H 1 1.330880 0.03 . 1 . . . . 66 ALA HB3 . 17355 1 672 . 1 1 66 66 ALA HB2 H 1 1.330880 0.03 . 1 . . . . 66 ALA HB3 . 17355 1 673 . 1 1 66 66 ALA HB3 H 1 1.330880 0.03 . 1 . . . . 66 ALA HB3 . 17355 1 674 . 1 1 67 67 VAL N N 15 118.372948 0.30 . 1 . . . . 67 VAL N . 17355 1 675 . 1 1 67 67 VAL H H 1 7.948550 0.03 . 1 . . . . 67 VAL HN . 17355 1 676 . 1 1 67 67 VAL CA C 13 62.010150 0.40 . 1 . . . . 67 VAL CA . 17355 1 677 . 1 1 67 67 VAL HA H 1 4.048676 0.03 . 1 . . . . 67 VAL HA . 17355 1 678 . 1 1 67 67 VAL CB C 13 33.494954 0.40 . 1 . . . . 67 VAL CB . 17355 1 679 . 1 1 67 67 VAL HB H 1 1.937620 0.03 . 1 . . . . 67 VAL HB . 17355 1 680 . 1 1 67 67 VAL CG2 C 13 21.227860 0.40 . 2 . . . . 67 VAL CG2 . 17355 1 681 . 1 1 67 67 VAL HG21 H 1 0.801400 0.03 . 2 . . . . 67 VAL HG23 . 17355 1 682 . 1 1 67 67 VAL HG22 H 1 0.801400 0.03 . 2 . . . . 67 VAL HG23 . 17355 1 683 . 1 1 67 67 VAL HG23 H 1 0.801400 0.03 . 2 . . . . 67 VAL HG23 . 17355 1 684 . 1 1 67 67 VAL CG1 C 13 21.216370 0.40 . 2 . . . . 67 VAL CG1 . 17355 1 685 . 1 1 67 67 VAL HG11 H 1 0.868130 0.03 . 2 . . . . 67 VAL HG13 . 17355 1 686 . 1 1 67 67 VAL HG12 H 1 0.868130 0.03 . 2 . . . . 67 VAL HG13 . 17355 1 687 . 1 1 67 67 VAL HG13 H 1 0.868130 0.03 . 2 . . . . 67 VAL HG13 . 17355 1 688 . 1 1 68 68 ALA N N 15 127.695900 0.30 . 1 . . . . 68 ALA N . 17355 1 689 . 1 1 68 68 ALA H H 1 8.318719 0.03 . 1 . . . . 68 ALA HN . 17355 1 690 . 1 1 68 68 ALA CA C 13 52.070468 0.40 . 1 . . . . 68 ALA CA . 17355 1 691 . 1 1 68 68 ALA HA H 1 4.308035 0.03 . 1 . . . . 68 ALA HA . 17355 1 692 . 1 1 68 68 ALA CB C 13 19.220430 0.40 . 1 . . . . 68 ALA CB . 17355 1 693 . 1 1 68 68 ALA HB1 H 1 1.302170 0.03 . 1 . . . . 68 ALA HB3 . 17355 1 694 . 1 1 68 68 ALA HB2 H 1 1.302170 0.03 . 1 . . . . 68 ALA HB3 . 17355 1 695 . 1 1 68 68 ALA HB3 H 1 1.302170 0.03 . 1 . . . . 68 ALA HB3 . 17355 1 696 . 1 1 69 69 MET N N 15 120.285434 0.30 . 1 . . . . 69 MET N . 17355 1 697 . 1 1 69 69 MET H H 1 8.223591 0.03 . 1 . . . . 69 MET HN . 17355 1 698 . 1 1 69 69 MET CA C 13 53.003690 0.40 . 1 . . . . 69 MET CA . 17355 1 699 . 1 1 69 69 MET HA H 1 4.663710 0.03 . 1 . . . . 69 MET HA . 17355 1 700 . 1 1 69 69 MET CB C 13 32.677633 0.40 . 1 . . . . 69 MET CB . 17355 1 701 . 1 1 69 69 MET HB2 H 1 2.500950 0.03 . 2 . . . . 69 MET HB2 . 17355 1 702 . 1 1 69 69 MET HB3 H 1 1.919468 0.03 . 2 . . . . 69 MET HB3 . 17355 1 703 . 1 1 69 69 MET CG C 13 32.227020 0.40 . 1 . . . . 69 MET CG . 17355 1 704 . 1 1 69 69 MET HG2 H 1 1.899400 0.03 . 2 . . . . 69 MET HG2 . 17355 1 705 . 1 1 69 69 MET HG3 H 1 2.505130 0.03 . 2 . . . . 69 MET HG3 . 17355 1 706 . 1 1 69 69 MET CE C 13 17.593580 0.40 . 1 . . . . 69 MET CE . 17355 1 707 . 1 1 69 69 MET HE1 H 1 1.952640 0.03 . 1 . . . . 69 MET HE3 . 17355 1 708 . 1 1 69 69 MET HE2 H 1 1.952640 0.03 . 1 . . . . 69 MET HE3 . 17355 1 709 . 1 1 69 69 MET HE3 H 1 1.952640 0.03 . 1 . . . . 69 MET HE3 . 17355 1 710 . 1 1 70 70 PRO CA C 13 63.452092 0.40 . 1 . . . . 70 PRO CA . 17355 1 711 . 1 1 70 70 PRO HA H 1 4.446178 0.03 . 1 . . . . 70 PRO HA . 17355 1 712 . 1 1 70 70 PRO CB C 13 32.012100 0.40 . 1 . . . . 70 PRO CB . 17355 1 713 . 1 1 70 70 PRO HB2 H 1 1.844770 0.03 . 2 . . . . 70 PRO HB2 . 17355 1 714 . 1 1 70 70 PRO HB3 H 1 2.250060 0.03 . 2 . . . . 70 PRO HB3 . 17355 1 715 . 1 1 70 70 PRO CG C 13 27.456030 0.40 . 1 . . . . 70 PRO CG . 17355 1 716 . 1 1 70 70 PRO HG2 H 1 1.896340 0.03 . 2 . . . . 70 PRO HG2 . 17355 1 717 . 1 1 70 70 PRO HG3 H 1 1.941350 0.03 . 2 . . . . 70 PRO HG3 . 17355 1 718 . 1 1 70 70 PRO CD C 13 50.143000 0.40 . 1 . . . . 70 PRO CD . 17355 1 719 . 1 1 70 70 PRO HD2 H 1 3.614000 0.03 . 2 . . . . 70 PRO HD2 . 17355 1 720 . 1 1 70 70 PRO HD3 H 1 3.780000 0.03 . 2 . . . . 70 PRO HD3 . 17355 1 721 . 1 1 71 71 THR N N 15 112.662586 0.30 . 1 . . . . 71 THR N . 17355 1 722 . 1 1 71 71 THR H H 1 7.956871 0.03 . 1 . . . . 71 THR HN . 17355 1 723 . 1 1 71 71 THR CA C 13 62.868941 0.40 . 1 . . . . 71 THR CA . 17355 1 724 . 1 1 71 71 THR HA H 1 4.073865 0.03 . 1 . . . . 71 THR HA . 17355 1 725 . 1 1 71 71 THR CB C 13 69.515665 0.40 . 1 . . . . 71 THR CB . 17355 1 726 . 1 1 71 71 THR HB H 1 4.045717 0.03 . 1 . . . . 71 THR HB . 17355 1 727 . 1 1 71 71 THR CG2 C 13 22.021880 0.40 . 1 . . . . 71 THR CG2 . 17355 1 728 . 1 1 71 71 THR HG21 H 1 1.074440 0.03 . 1 . . . . 71 THR HG23 . 17355 1 729 . 1 1 71 71 THR HG22 H 1 1.074440 0.03 . 1 . . . . 71 THR HG23 . 17355 1 730 . 1 1 71 71 THR HG23 H 1 1.074440 0.03 . 1 . . . . 71 THR HG23 . 17355 1 731 . 1 1 72 72 ASN N N 15 120.053701 0.30 . 1 . . . . 72 ASN N . 17355 1 732 . 1 1 72 72 ASN H H 1 8.227418 0.03 . 1 . . . . 72 ASN HN . 17355 1 733 . 1 1 72 72 ASN CA C 13 52.855920 0.40 . 1 . . . . 72 ASN CA . 17355 1 734 . 1 1 72 72 ASN HA H 1 4.695160 0.03 . 1 . . . . 72 ASN HA . 17355 1 735 . 1 1 72 72 ASN CB C 13 38.164552 0.40 . 1 . . . . 72 ASN CB . 17355 1 736 . 1 1 72 72 ASN HB3 H 1 2.802143 0.03 . 2 . . . . 72 ASN HB3 . 17355 1 737 . 1 1 72 72 ASN ND2 N 15 112.075710 0.30 . 1 . . . . 72 ASN ND2 . 17355 1 738 . 1 1 72 72 ASN HD21 H 1 7.500640 0.03 . 2 . . . . 72 ASN HD21 . 17355 1 739 . 1 1 72 72 ASN HD22 H 1 6.859240 0.03 . 2 . . . . 72 ASN HD22 . 17355 1 740 . 1 1 73 73 PHE N N 15 121.569622 0.30 . 1 . . . . 73 PHE N . 17355 1 741 . 1 1 73 73 PHE H H 1 8.331020 0.03 . 1 . . . . 73 PHE HN . 17355 1 742 . 1 1 73 73 PHE CA C 13 59.608598 0.40 . 1 . . . . 73 PHE CA . 17355 1 743 . 1 1 73 73 PHE HA H 1 4.341596 0.03 . 1 . . . . 73 PHE HA . 17355 1 744 . 1 1 73 73 PHE CB C 13 38.999518 0.40 . 1 . . . . 73 PHE CB . 17355 1 745 . 1 1 73 73 PHE HB2 H 1 3.108000 0.03 . 2 . . . . 73 PHE HB2 . 17355 1 746 . 1 1 73 73 PHE HB3 H 1 2.946300 0.03 . 2 . . . . 73 PHE HB3 . 17355 1 747 . 1 1 73 73 PHE CD1 C 13 131.679860 0.40 . 3 . . . . 73 PHE CD1 . 17355 1 748 . 1 1 73 73 PHE HD1 H 1 7.088210 0.03 . 3 . . . . 73 PHE HD1 . 17355 1 749 . 1 1 73 73 PHE CE1 C 13 131.527260 0.40 . 3 . . . . 73 PHE CE1 . 17355 1 750 . 1 1 73 73 PHE HE1 H 1 7.178570 0.03 . 3 . . . . 73 PHE HE1 . 17355 1 751 . 1 1 73 73 PHE CZ C 13 129.913230 0.40 . 1 . . . . 73 PHE CZ . 17355 1 752 . 1 1 73 73 PHE HZ H 1 7.151650 0.03 . 1 . . . . 73 PHE HZ . 17355 1 753 . 1 1 74 74 ALA N N 15 121.046844 0.30 . 1 . . . . 74 ALA N . 17355 1 754 . 1 1 74 74 ALA H H 1 8.163179 0.03 . 1 . . . . 74 ALA HN . 17355 1 755 . 1 1 74 74 ALA CA C 13 54.704830 0.40 . 1 . . . . 74 ALA CA . 17355 1 756 . 1 1 74 74 ALA HA H 1 4.073865 0.03 . 1 . . . . 74 ALA HA . 17355 1 757 . 1 1 74 74 ALA CB C 13 19.159140 0.40 . 1 . . . . 74 ALA CB . 17355 1 758 . 1 1 74 74 ALA HB1 H 1 1.425839 0.03 . 1 . . . . 74 ALA HB3 . 17355 1 759 . 1 1 74 74 ALA HB2 H 1 1.425839 0.03 . 1 . . . . 74 ALA HB3 . 17355 1 760 . 1 1 74 74 ALA HB3 H 1 1.425839 0.03 . 1 . . . . 74 ALA HB3 . 17355 1 761 . 1 1 75 75 THR N N 15 104.824040 0.30 . 1 . . . . 75 THR N . 17355 1 762 . 1 1 75 75 THR H H 1 7.581342 0.03 . 1 . . . . 75 THR HN . 17355 1 763 . 1 1 75 75 THR CA C 13 60.668872 0.40 . 1 . . . . 75 THR CA . 17355 1 764 . 1 1 75 75 THR HA H 1 4.475461 0.03 . 1 . . . . 75 THR HA . 17355 1 765 . 1 1 75 75 THR CB C 13 69.542581 0.40 . 1 . . . . 75 THR CB . 17355 1 766 . 1 1 75 75 THR HB H 1 4.477404 0.03 . 1 . . . . 75 THR HB . 17355 1 767 . 1 1 75 75 THR CG2 C 13 21.552730 0.40 . 1 . . . . 75 THR CG2 . 17355 1 768 . 1 1 75 75 THR HG21 H 1 1.077380 0.03 . 1 . . . . 75 THR HG23 . 17355 1 769 . 1 1 75 75 THR HG22 H 1 1.077380 0.03 . 1 . . . . 75 THR HG23 . 17355 1 770 . 1 1 75 75 THR HG23 H 1 1.077380 0.03 . 1 . . . . 75 THR HG23 . 17355 1 771 . 1 1 76 76 ALA N N 15 124.547667 0.30 . 1 . . . . 76 ALA N . 17355 1 772 . 1 1 76 76 ALA H H 1 7.688634 0.03 . 1 . . . . 76 ALA HN . 17355 1 773 . 1 1 76 76 ALA CA C 13 52.928870 0.40 . 1 . . . . 76 ALA CA . 17355 1 774 . 1 1 76 76 ALA HA H 1 4.713909 0.03 . 1 . . . . 76 ALA HA . 17355 1 775 . 1 1 76 76 ALA CB C 13 20.661192 0.40 . 1 . . . . 76 ALA CB . 17355 1 776 . 1 1 76 76 ALA HB1 H 1 1.626640 0.03 . 1 . . . . 76 ALA HB3 . 17355 1 777 . 1 1 76 76 ALA HB2 H 1 1.626640 0.03 . 1 . . . . 76 ALA HB3 . 17355 1 778 . 1 1 76 76 ALA HB3 H 1 1.626640 0.03 . 1 . . . . 76 ALA HB3 . 17355 1 779 . 1 1 77 77 THR N N 15 108.653600 0.30 . 1 . . . . 77 THR N . 17355 1 780 . 1 1 77 77 THR H H 1 7.495300 0.03 . 1 . . . . 77 THR HN . 17355 1 781 . 1 1 77 77 THR CA C 13 58.846540 0.40 . 1 . . . . 77 THR CA . 17355 1 782 . 1 1 77 77 THR HA H 1 5.016501 0.03 . 1 . . . . 77 THR HA . 17355 1 783 . 1 1 77 77 THR CB C 13 73.368509 0.40 . 1 . . . . 77 THR CB . 17355 1 784 . 1 1 77 77 THR HB H 1 4.326663 0.03 . 1 . . . . 77 THR HB . 17355 1 785 . 1 1 77 77 THR CG2 C 13 22.391131 0.40 . 1 . . . . 77 THR CG2 . 17355 1 786 . 1 1 77 77 THR HG21 H 1 1.064110 0.03 . 1 . . . . 77 THR HG23 . 17355 1 787 . 1 1 77 77 THR HG22 H 1 1.064110 0.03 . 1 . . . . 77 THR HG23 . 17355 1 788 . 1 1 77 77 THR HG23 H 1 1.064110 0.03 . 1 . . . . 77 THR HG23 . 17355 1 789 . 1 1 78 78 VAL N N 15 120.107497 0.30 . 1 . . . . 78 VAL N . 17355 1 790 . 1 1 78 78 VAL H H 1 7.373299 0.03 . 1 . . . . 78 VAL HN . 17355 1 791 . 1 1 78 78 VAL CA C 13 67.445792 0.40 . 1 . . . . 78 VAL CA . 17355 1 792 . 1 1 78 78 VAL HA H 1 3.418482 0.03 . 1 . . . . 78 VAL HA . 17355 1 793 . 1 1 78 78 VAL CB C 13 31.948694 0.40 . 1 . . . . 78 VAL CB . 17355 1 794 . 1 1 78 78 VAL HB H 1 2.233215 0.03 . 1 . . . . 78 VAL HB . 17355 1 795 . 1 1 78 78 VAL CG2 C 13 21.200160 0.40 . 2 . . . . 78 VAL CG2 . 17355 1 796 . 1 1 78 78 VAL HG21 H 1 0.798340 0.03 . 2 . . . . 78 VAL HG23 . 17355 1 797 . 1 1 78 78 VAL HG22 H 1 0.798340 0.03 . 2 . . . . 78 VAL HG23 . 17355 1 798 . 1 1 78 78 VAL HG23 H 1 0.798340 0.03 . 2 . . . . 78 VAL HG23 . 17355 1 799 . 1 1 78 78 VAL CG1 C 13 23.023914 0.40 . 2 . . . . 78 VAL CG1 . 17355 1 800 . 1 1 78 78 VAL HG11 H 1 0.689580 0.03 . 2 . . . . 78 VAL HG13 . 17355 1 801 . 1 1 78 78 VAL HG12 H 1 0.689580 0.03 . 2 . . . . 78 VAL HG13 . 17355 1 802 . 1 1 78 78 VAL HG13 H 1 0.689580 0.03 . 2 . . . . 78 VAL HG13 . 17355 1 803 . 1 1 79 79 ARG N N 15 117.131133 0.30 . 1 . . . . 79 ARG N . 17355 1 804 . 1 1 79 79 ARG H H 1 8.518009 0.03 . 1 . . . . 79 ARG HN . 17355 1 805 . 1 1 79 79 ARG CA C 13 59.565674 0.40 . 1 . . . . 79 ARG CA . 17355 1 806 . 1 1 79 79 ARG HA H 1 3.877479 0.03 . 1 . . . . 79 ARG HA . 17355 1 807 . 1 1 79 79 ARG CB C 13 30.174265 0.40 . 1 . . . . 79 ARG CB . 17355 1 808 . 1 1 79 79 ARG HB3 H 1 1.707514 0.03 . 2 . . . . 79 ARG HB3 . 17355 1 809 . 1 1 79 79 ARG CG C 13 27.005166 0.40 . 1 . . . . 79 ARG CG . 17355 1 810 . 1 1 79 79 ARG HG3 H 1 1.542971 0.03 . 2 . . . . 79 ARG HG3 . 17355 1 811 . 1 1 79 79 ARG CD C 13 43.562010 0.40 . 1 . . . . 79 ARG CD . 17355 1 812 . 1 1 79 79 ARG HD3 H 1 3.155370 0.03 . 2 . . . . 79 ARG HD3 . 17355 1 813 . 1 1 80 80 GLU N N 15 118.542108 0.30 . 1 . . . . 80 GLU N . 17355 1 814 . 1 1 80 80 GLU H H 1 7.847180 0.03 . 1 . . . . 80 GLU HN . 17355 1 815 . 1 1 80 80 GLU CA C 13 59.426954 0.40 . 1 . . . . 80 GLU CA . 17355 1 816 . 1 1 80 80 GLU HA H 1 4.032742 0.03 . 1 . . . . 80 GLU HA . 17355 1 817 . 1 1 80 80 GLU CB C 13 30.205869 0.40 . 1 . . . . 80 GLU CB . 17355 1 818 . 1 1 80 80 GLU HB2 H 1 2.059608 0.03 . 2 . . . . 80 GLU HB2 . 17355 1 819 . 1 1 80 80 GLU HB3 H 1 2.281323 0.03 . 2 . . . . 80 GLU HB3 . 17355 1 820 . 1 1 80 80 GLU CG C 13 37.541641 0.40 . 1 . . . . 80 GLU CG . 17355 1 821 . 1 1 80 80 GLU HG2 H 1 2.280830 0.03 . 2 . . . . 80 GLU HG2 . 17355 1 822 . 1 1 80 80 GLU HG3 H 1 2.325248 0.03 . 2 . . . . 80 GLU HG3 . 17355 1 823 . 1 1 81 81 MET N N 15 119.629546 0.30 . 1 . . . . 81 MET N . 17355 1 824 . 1 1 81 81 MET H H 1 8.210607 0.03 . 1 . . . . 81 MET HN . 17355 1 825 . 1 1 81 81 MET CA C 13 59.025447 0.40 . 1 . . . . 81 MET CA . 17355 1 826 . 1 1 81 81 MET HA H 1 4.157531 0.03 . 1 . . . . 81 MET HA . 17355 1 827 . 1 1 81 81 MET CB C 13 32.916195 0.40 . 1 . . . . 81 MET CB . 17355 1 828 . 1 1 81 81 MET HB3 H 1 2.279231 0.03 . 2 . . . . 81 MET HB3 . 17355 1 829 . 1 1 81 81 MET CG C 13 32.381940 0.40 . 1 . . . . 81 MET CG . 17355 1 830 . 1 1 81 81 MET HG2 H 1 2.232460 0.03 . 2 . . . . 81 MET HG2 . 17355 1 831 . 1 1 81 81 MET HG3 H 1 2.284460 0.03 . 2 . . . . 81 MET HG3 . 17355 1 832 . 1 1 81 81 MET CE C 13 18.796000 0.40 . 1 . . . . 81 MET CE . 17355 1 833 . 1 1 81 81 MET HE1 H 1 1.651000 0.03 . 1 . . . . 81 MET HE3 . 17355 1 834 . 1 1 81 81 MET HE2 H 1 1.651000 0.03 . 1 . . . . 81 MET HE3 . 17355 1 835 . 1 1 81 81 MET HE3 H 1 1.651000 0.03 . 1 . . . . 81 MET HE3 . 17355 1 836 . 1 1 82 82 ALA N N 15 120.463372 0.30 . 1 . . . . 82 ALA N . 17355 1 837 . 1 1 82 82 ALA H H 1 7.977755 0.03 . 1 . . . . 82 ALA HN . 17355 1 838 . 1 1 82 82 ALA CA C 13 56.003666 0.40 . 1 . . . . 82 ALA CA . 17355 1 839 . 1 1 82 82 ALA HA H 1 3.910716 0.03 . 1 . . . . 82 ALA HA . 17355 1 840 . 1 1 82 82 ALA CB C 13 18.430198 0.40 . 1 . . . . 82 ALA CB . 17355 1 841 . 1 1 82 82 ALA HB1 H 1 1.427931 0.03 . 1 . . . . 82 ALA HB3 . 17355 1 842 . 1 1 82 82 ALA HB2 H 1 1.427931 0.03 . 1 . . . . 82 ALA HB3 . 17355 1 843 . 1 1 82 82 ALA HB3 H 1 1.427931 0.03 . 1 . . . . 82 ALA HB3 . 17355 1 844 . 1 1 83 83 GLU N N 15 116.662537 0.30 . 1 . . . . 83 GLU N . 17355 1 845 . 1 1 83 83 GLU H H 1 8.607793 0.03 . 1 . . . . 83 GLU HN . 17355 1 846 . 1 1 83 83 GLU CA C 13 59.476064 0.40 . 1 . . . . 83 GLU CA . 17355 1 847 . 1 1 83 83 GLU HA H 1 4.034124 0.03 . 1 . . . . 83 GLU HA . 17355 1 848 . 1 1 83 83 GLU CB C 13 29.470303 0.40 . 1 . . . . 83 GLU CB . 17355 1 849 . 1 1 83 83 GLU HB3 H 1 2.072158 0.03 . 2 . . . . 83 GLU HB3 . 17355 1 850 . 1 1 83 83 GLU CG C 13 37.263319 0.40 . 1 . . . . 83 GLU CG . 17355 1 851 . 1 1 83 83 GLU HG2 H 1 2.264590 0.03 . 2 . . . . 83 GLU HG2 . 17355 1 852 . 1 1 83 83 GLU HG3 H 1 2.555329 0.03 . 2 . . . . 83 GLU HG3 . 17355 1 853 . 1 1 84 84 ALA N N 15 122.742081 0.30 . 1 . . . . 84 ALA N . 17355 1 854 . 1 1 84 84 ALA H H 1 7.917569 0.03 . 1 . . . . 84 ALA HN . 17355 1 855 . 1 1 84 84 ALA CA C 13 54.969900 0.40 . 1 . . . . 84 ALA CA . 17355 1 856 . 1 1 84 84 ALA HA H 1 4.241200 0.03 . 1 . . . . 84 ALA HA . 17355 1 857 . 1 1 84 84 ALA CB C 13 18.150170 0.40 . 1 . . . . 84 ALA CB . 17355 1 858 . 1 1 84 84 ALA HB1 H 1 1.559170 0.03 . 1 . . . . 84 ALA HB3 . 17355 1 859 . 1 1 84 84 ALA HB2 H 1 1.559170 0.03 . 1 . . . . 84 ALA HB3 . 17355 1 860 . 1 1 84 84 ALA HB3 H 1 1.559170 0.03 . 1 . . . . 84 ALA HB3 . 17355 1 861 . 1 1 85 85 LEU N N 15 119.158323 0.30 . 1 . . . . 85 LEU N . 17355 1 862 . 1 1 85 85 LEU H H 1 7.692051 0.03 . 1 . . . . 85 LEU HN . 17355 1 863 . 1 1 85 85 LEU CA C 13 57.848520 0.40 . 1 . . . . 85 LEU CA . 17355 1 864 . 1 1 85 85 LEU HA H 1 3.945365 0.03 . 1 . . . . 85 LEU HA . 17355 1 865 . 1 1 85 85 LEU CB C 13 41.884347 0.40 . 1 . . . . 85 LEU CB . 17355 1 866 . 1 1 85 85 LEU HB2 H 1 1.442572 0.03 . 2 . . . . 85 LEU HB2 . 17355 1 867 . 1 1 85 85 LEU HB3 H 1 1.883910 0.03 . 2 . . . . 85 LEU HB3 . 17355 1 868 . 1 1 85 85 LEU CG C 13 27.160710 0.40 . 1 . . . . 85 LEU CG . 17355 1 869 . 1 1 85 85 LEU HG H 1 1.764690 0.03 . 1 . . . . 85 LEU HG . 17355 1 870 . 1 1 85 85 LEU CD1 C 13 26.828404 0.40 . 2 . . . . 85 LEU CD1 . 17355 1 871 . 1 1 85 85 LEU HD11 H 1 0.757436 0.03 . 2 . . . . 85 LEU HD13 . 17355 1 872 . 1 1 85 85 LEU HD12 H 1 0.757436 0.03 . 2 . . . . 85 LEU HD13 . 17355 1 873 . 1 1 85 85 LEU HD13 H 1 0.757436 0.03 . 2 . . . . 85 LEU HD13 . 17355 1 874 . 1 1 85 85 LEU CD2 C 13 22.978730 0.40 . 2 . . . . 85 LEU CD2 . 17355 1 875 . 1 1 85 85 LEU HD21 H 1 0.791450 0.03 . 2 . . . . 85 LEU HD23 . 17355 1 876 . 1 1 85 85 LEU HD22 H 1 0.791450 0.03 . 2 . . . . 85 LEU HD23 . 17355 1 877 . 1 1 85 85 LEU HD23 H 1 0.791450 0.03 . 2 . . . . 85 LEU HD23 . 17355 1 878 . 1 1 86 86 GLU N N 15 118.441036 0.30 . 1 . . . . 86 GLU N . 17355 1 879 . 1 1 86 86 GLU H H 1 8.152395 0.03 . 1 . . . . 86 GLU HN . 17355 1 880 . 1 1 86 86 GLU CA C 13 59.131475 0.40 . 1 . . . . 86 GLU CA . 17355 1 881 . 1 1 86 86 GLU HA H 1 4.052948 0.03 . 1 . . . . 86 GLU HA . 17355 1 882 . 1 1 86 86 GLU CB C 13 29.867906 0.40 . 1 . . . . 86 GLU CB . 17355 1 883 . 1 1 86 86 GLU HB3 H 1 2.067975 0.03 . 2 . . . . 86 GLU HB3 . 17355 1 884 . 1 1 86 86 GLU CG C 13 37.131000 0.40 . 1 . . . . 86 GLU CG . 17355 1 885 . 1 1 86 86 GLU HG2 H 1 2.254132 0.03 . 2 . . . . 86 GLU HG2 . 17355 1 886 . 1 1 86 86 GLU HG3 H 1 2.492306 0.03 . 2 . . . . 86 GLU HG3 . 17355 1 887 . 1 1 87 87 ALA N N 15 120.690277 0.30 . 1 . . . . 87 ALA N . 17355 1 888 . 1 1 87 87 ALA H H 1 7.899360 0.03 . 1 . . . . 87 ALA HN . 17355 1 889 . 1 1 87 87 ALA CA C 13 54.506028 0.40 . 1 . . . . 87 ALA CA . 17355 1 890 . 1 1 87 87 ALA HA H 1 4.138706 0.03 . 1 . . . . 87 ALA HA . 17355 1 891 . 1 1 87 87 ALA CB C 13 18.434616 0.40 . 1 . . . . 87 ALA CB . 17355 1 892 . 1 1 87 87 ALA HB1 H 1 1.480222 0.03 . 1 . . . . 87 ALA HB3 . 17355 1 893 . 1 1 87 87 ALA HB2 H 1 1.480222 0.03 . 1 . . . . 87 ALA HB3 . 17355 1 894 . 1 1 87 87 ALA HB3 H 1 1.480222 0.03 . 1 . . . . 87 ALA HB3 . 17355 1 895 . 1 1 88 88 ARG N N 15 117.642378 0.30 . 1 . . . . 88 ARG N . 17355 1 896 . 1 1 88 88 ARG H H 1 7.592959 0.03 . 1 . . . . 88 ARG HN . 17355 1 897 . 1 1 88 88 ARG CA C 13 57.435036 0.40 . 1 . . . . 88 ARG CA . 17355 1 898 . 1 1 88 88 ARG HA H 1 4.203547 0.03 . 1 . . . . 88 ARG HA . 17355 1 899 . 1 1 88 88 ARG CB C 13 30.106468 0.40 . 1 . . . . 88 ARG CB . 17355 1 900 . 1 1 88 88 ARG HB3 H 1 1.990584 0.03 . 2 . . . . 88 ARG HB3 . 17355 1 901 . 1 1 88 88 ARG CG C 13 27.190710 0.40 . 1 . . . . 88 ARG CG . 17355 1 902 . 1 1 88 88 ARG HG3 H 1 1.768870 0.03 . 2 . . . . 88 ARG HG3 . 17355 1 903 . 1 1 88 88 ARG CD C 13 43.333300 0.40 . 1 . . . . 88 ARG CD . 17355 1 904 . 1 1 88 88 ARG HD3 H 1 3.238447 0.03 . 2 . . . . 88 ARG HD3 . 17355 1 905 . 1 1 89 89 GLU N N 15 121.079948 0.30 . 1 . . . . 89 GLU N . 17355 1 906 . 1 1 89 89 GLU H H 1 8.222361 0.03 . 1 . . . . 89 GLU HN . 17355 1 907 . 1 1 89 89 GLU CA C 13 58.857570 0.40 . 1 . . . . 89 GLU CA . 17355 1 908 . 1 1 89 89 GLU HA H 1 4.047371 0.03 . 1 . . . . 89 GLU HA . 17355 1 909 . 1 1 89 89 GLU CB C 13 29.912084 0.40 . 1 . . . . 89 GLU CB . 17355 1 910 . 1 1 89 89 GLU HB3 H 1 2.275000 0.03 . 2 . . . . 89 GLU HB3 . 17355 1 911 . 1 1 89 89 GLU CG C 13 36.348832 0.40 . 1 . . . . 89 GLU CG . 17355 1 912 . 1 1 89 89 GLU HG3 H 1 2.310606 0.03 . 2 . . . . 89 GLU HG3 . 17355 1 913 . 1 1 90 90 ARG N N 15 117.834309 0.30 . 1 . . . . 90 ARG N . 17355 1 914 . 1 1 90 90 ARG H H 1 7.924110 0.03 . 1 . . . . 90 ARG HN . 17355 1 915 . 1 1 90 90 ARG CA C 13 57.408529 0.40 . 1 . . . . 90 ARG CA . 17355 1 916 . 1 1 90 90 ARG HA H 1 4.211914 0.03 . 1 . . . . 90 ARG HA . 17355 1 917 . 1 1 90 90 ARG CB C 13 30.905832 0.40 . 1 . . . . 90 ARG CB . 17355 1 918 . 1 1 90 90 ARG HB3 H 1 1.881646 0.03 . 2 . . . . 90 ARG HB3 . 17355 1 919 . 1 1 90 90 ARG CG C 13 27.817540 0.40 . 1 . . . . 90 ARG CG . 17355 1 920 . 1 1 90 90 ARG HG3 H 1 1.693810 0.03 . 2 . . . . 90 ARG HG3 . 17355 1 921 . 1 1 90 90 ARG CD C 13 43.837019 0.40 . 1 . . . . 90 ARG CD . 17355 1 922 . 1 1 90 90 ARG HD3 H 1 3.220473 0.03 . 2 . . . . 90 ARG HD3 . 17355 1 923 . 1 1 91 91 GLU N N 15 118.786101 0.30 . 1 . . . . 91 GLU N . 17355 1 924 . 1 1 91 91 GLU H H 1 7.749201 0.03 . 1 . . . . 91 GLU HN . 17355 1 925 . 1 1 91 91 GLU CA C 13 56.692844 0.40 . 1 . . . . 91 GLU CA . 17355 1 926 . 1 1 91 91 GLU HA H 1 4.253747 0.03 . 1 . . . . 91 GLU HA . 17355 1 927 . 1 1 91 91 GLU CB C 13 30.415715 0.40 . 1 . . . . 91 GLU CB . 17355 1 928 . 1 1 91 91 GLU HB3 H 1 1.993373 0.03 . 2 . . . . 91 GLU HB3 . 17355 1 929 . 1 1 91 91 GLU CG C 13 36.397948 0.40 . 1 . . . . 91 GLU CG . 17355 1 930 . 1 1 91 91 GLU HG3 H 1 2.339479 0.03 . 2 . . . . 91 GLU HG3 . 17355 1 931 . 1 1 92 92 ALA N N 15 125.247005 0.30 . 1 . . . . 92 ALA N . 17355 1 932 . 1 1 92 92 ALA H H 1 7.887910 0.03 . 1 . . . . 92 ALA HN . 17355 1 933 . 1 1 92 92 ALA CA C 13 51.073391 0.40 . 1 . . . . 92 ALA CA . 17355 1 934 . 1 1 92 92 ALA HA H 1 4.550761 0.03 . 1 . . . . 92 ALA HA . 17355 1 935 . 1 1 92 92 ALA CB C 13 18.443450 0.40 . 1 . . . . 92 ALA CB . 17355 1 936 . 1 1 92 92 ALA HB1 H 1 1.354720 0.03 . 1 . . . . 92 ALA HB3 . 17355 1 937 . 1 1 92 92 ALA HB2 H 1 1.354720 0.03 . 1 . . . . 92 ALA HB3 . 17355 1 938 . 1 1 92 92 ALA HB3 H 1 1.354720 0.03 . 1 . . . . 92 ALA HB3 . 17355 1 939 . 1 1 93 93 PRO CA C 13 63.743667 0.40 . 1 . . . . 93 PRO CA . 17355 1 940 . 1 1 93 93 PRO HA H 1 4.383429 0.03 . 1 . . . . 93 PRO HA . 17355 1 941 . 1 1 93 93 PRO CB C 13 32.122082 0.40 . 1 . . . . 93 PRO CB . 17355 1 942 . 1 1 93 93 PRO HB3 H 1 1.783689 0.03 . 2 . . . . 93 PRO HB3 . 17355 1 943 . 1 1 93 93 PRO CD C 13 50.490000 0.40 . 1 . . . . 93 PRO CD . 17355 1 944 . 1 1 93 93 PRO HD2 H 1 3.764000 0.03 . 2 . . . . 93 PRO HD2 . 17355 1 945 . 1 1 93 93 PRO HD3 H 1 3.689000 0.03 . 2 . . . . 93 PRO HD3 . 17355 1 946 . 1 1 94 94 HIS N N 15 118.596755 0.30 . 1 . . . . 94 HIS N . 17355 1 947 . 1 1 94 94 HIS H H 1 8.392034 0.03 . 1 . . . . 94 HIS HN . 17355 1 948 . 1 1 94 94 HIS CA C 13 56.044042 0.40 . 1 . . . . 94 HIS CA . 17355 1 949 . 1 1 94 94 HIS HA H 1 4.638502 0.03 . 1 . . . . 94 HIS HA . 17355 1 950 . 1 1 94 94 HIS CB C 13 29.789076 0.40 . 1 . . . . 94 HIS CB . 17355 1 951 . 1 1 94 94 HIS HB3 H 1 3.120074 0.03 . 2 . . . . 94 HIS HB3 . 17355 1 952 . 1 1 94 94 HIS CD2 C 13 119.890330 0.40 . 1 . . . . 94 HIS CD2 . 17355 1 953 . 1 1 94 94 HIS HD2 H 1 7.153630 0.03 . 1 . . . . 94 HIS HD2 . 17355 1 954 . 1 1 95 95 LEU N N 15 123.443143 0.30 . 1 . . . . 95 LEU N . 17355 1 955 . 1 1 95 95 LEU H H 1 8.060795 0.03 . 1 . . . . 95 LEU HN . 17355 1 956 . 1 1 95 95 LEU CA C 13 55.232692 0.40 . 1 . . . . 95 LEU CA . 17355 1 957 . 1 1 95 95 LEU HA H 1 4.286571 0.03 . 1 . . . . 95 LEU HA . 17355 1 958 . 1 1 95 95 LEU CB C 13 42.710478 0.40 . 1 . . . . 95 LEU CB . 17355 1 959 . 1 1 95 95 LEU HB3 H 1 1.473947 0.03 . 2 . . . . 95 LEU HB3 . 17355 1 960 . 1 1 95 95 LEU CG C 13 26.751360 0.40 . 1 . . . . 95 LEU CG . 17355 1 961 . 1 1 95 95 LEU HG H 1 1.408510 0.03 . 1 . . . . 95 LEU HG . 17355 1 962 . 1 1 95 95 LEU CD1 C 13 25.115000 0.40 . 2 . . . . 95 LEU CD1 . 17355 1 963 . 1 1 95 95 LEU HD11 H 1 0.855400 0.03 . 2 . . . . 95 LEU HD13 . 17355 1 964 . 1 1 95 95 LEU HD12 H 1 0.855400 0.03 . 2 . . . . 95 LEU HD13 . 17355 1 965 . 1 1 95 95 LEU HD13 H 1 0.855400 0.03 . 2 . . . . 95 LEU HD13 . 17355 1 966 . 1 1 95 95 LEU CD2 C 13 23.688640 0.40 . 2 . . . . 95 LEU CD2 . 17355 1 967 . 1 1 95 95 LEU HD21 H 1 0.819390 0.03 . 2 . . . . 95 LEU HD23 . 17355 1 968 . 1 1 95 95 LEU HD22 H 1 0.819390 0.03 . 2 . . . . 95 LEU HD23 . 17355 1 969 . 1 1 95 95 LEU HD23 H 1 0.819390 0.03 . 2 . . . . 95 LEU HD23 . 17355 1 970 . 1 1 96 96 GLU N N 15 121.294508 0.30 . 1 . . . . 96 GLU N . 17355 1 971 . 1 1 96 96 GLU H H 1 8.346396 0.03 . 1 . . . . 96 GLU HN . 17355 1 972 . 1 1 96 96 GLU CA C 13 56.706097 0.40 . 1 . . . . 96 GLU CA . 17355 1 973 . 1 1 96 96 GLU HA H 1 4.176356 0.03 . 1 . . . . 96 GLU HA . 17355 1 974 . 1 1 96 96 GLU CB C 13 30.318523 0.40 . 1 . . . . 96 GLU CB . 17355 1 975 . 1 1 96 96 GLU HB3 H 1 1.848352 0.03 . 2 . . . . 96 GLU HB3 . 17355 1 976 . 1 1 96 96 GLU CG C 13 36.362086 0.40 . 1 . . . . 96 GLU CG . 17355 1 977 . 1 1 96 96 GLU HG3 H 1 2.149549 0.03 . 2 . . . . 96 GLU HG3 . 17355 1 978 . 1 1 97 97 HIS N N 15 119.931627 0.30 . 1 . . . . 97 HIS N . 17355 1 979 . 1 1 97 97 HIS H H 1 8.251063 0.03 . 1 . . . . 97 HIS HN . 17355 1 980 . 1 1 97 97 HIS CA C 13 56.041647 0.40 . 1 . . . . 97 HIS CA . 17355 1 981 . 1 1 97 97 HIS HA H 1 4.555467 0.03 . 1 . . . . 97 HIS HA . 17355 1 982 . 1 1 98 98 HIS N N 15 125.445633 0.30 . 1 . . . . 98 HIS N . 17355 1 983 . 1 1 98 98 HIS H H 1 8.053564 0.03 . 1 . . . . 98 HIS HN . 17355 1 984 . 1 1 98 98 HIS CA C 13 57.302502 0.40 . 1 . . . . 98 HIS CA . 17355 1 985 . 1 1 98 98 HIS HA H 1 4.362512 0.03 . 1 . . . . 98 HIS HA . 17355 1 986 . 1 1 98 98 HIS CB C 13 30.318523 0.40 . 1 . . . . 98 HIS CB . 17355 1 987 . 1 1 98 98 HIS HB3 H 1 3.065691 0.03 . 2 . . . . 98 HIS HB3 . 17355 1 988 . 1 1 98 98 HIS CD2 C 13 119.764700 0.40 . 1 . . . . 98 HIS CD2 . 17355 1 989 . 1 1 98 98 HIS HD2 H 1 6.964900 0.03 . 1 . . . . 98 HIS HD2 . 17355 1 stop_ save_