data_16856 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16856 _Entry.Title ; Solution Structure of acyl carrier protein from Borrelia burgdorferi, Seattle Structural Genomics Center for Infectious Disease (SSGCID) consortium ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-12 _Entry.Accession_date 2010-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 'Ravi Pratap' Barnwal . . . 16856 2 Vinayak Vittal . . . 16856 3 James Moody . . . 16856 4 Gabriele Varani . . . 16856 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 . 'not applicable' 'Seattle Structural Genomics Center for Infectious Disease (SSGCID) consortium' . 16856 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'acyl carrier protein' . 16856 'Borrelia burgdorferi' . 16856 'NMR structure' . 16856 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16856 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 335 16856 '15N chemical shifts' 90 16856 '1H chemical shifts' 582 16856 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 2 . . 2010-05-02 2010-04-12 update author 'update entry title' 16856 1 . . 2010-04-20 2010-04-12 original author 'original release' 16856 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KWL 'BMRB Entry Tracking System' 16856 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16856 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR Structure of acyl carrier protein from Borrelia burgdorferi.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 'Ravi Pratap' Barnwal . . . 16856 1 2 Vinayak Vittal . . . 16856 1 3 James Moody . . . 16856 1 4 Gabriele Varani . . . 16856 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16856 _Assembly.ID 1 _Assembly.Name acyl_carrier_protein _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 entity 1 $acyl_carrier_protein A . yes native no no . . . 16856 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acyl_carrier_protein _Entity.Sf_category entity _Entity.Sf_framecode acyl_carrier_protein _Entity.Entry_ID 16856 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name acyl_carrier_protein _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 ; GPGSMDNDEIFSKVRSIISE QLDKKEDEITTDSRFVEDLN ADSLDIYELLYLLEEAFDDK IPENEANEFETVGDVVNFIK KRKG ; _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 84 _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 9642.646 _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 2KWL . "Solution Structure Of Acyl Carrier Protein From Borrelia Burgdorferi" . . . . . 100.00 84 100.00 100.00 2.49e-50 . . . . 16856 1 2 no GB AAC67041 . "acyl carrier protein [Borrelia burgdorferi B31]" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 3 no GB AAU07553 . "acyl carrier protein [Borrelia bavariensis PBi]" . . . . . 95.24 80 98.75 98.75 1.09e-45 . . . . 16856 1 4 no GB ABH01977 . "acyl carrier protein [Borrelia afzelii PKo]" . . . . . 95.24 80 98.75 98.75 1.09e-45 . . . . 16856 1 5 no GB ACK74653 . "acyl carrier protein [Borrelia burgdorferi ZS7]" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 6 no GB ADQ29392 . "acyl carrier protein [Borrelia burgdorferi N40]" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 7 no REF NP_212838 . "acyl carrier protein [Borrelia burgdorferi B31]" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 8 no REF WP_002557291 . "acyl carrier protein [Borrelia burgdorferi]" . . . . . 95.24 80 98.75 100.00 4.42e-46 . . . . 16856 1 9 no REF WP_002656801 . "MULTISPECIES: acyl carrier protein [Borrelia burgdorferi group]" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 10 no REF WP_004789379 . "MULTISPECIES: acyl carrier protein [Borrelia burgdorferi group]" . . . . . 95.24 80 98.75 98.75 1.09e-45 . . . . 16856 1 11 no REF WP_006068702 . "acyl carrier protein [Borrelia valaisiana]" . . . . . 95.24 80 97.50 98.75 6.63e-45 . . . . 16856 1 12 no SP B7J0F1 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 13 no SP O51647 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 95.24 80 100.00 100.00 1.21e-46 . . . . 16856 1 14 no SP Q0SMF1 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 95.24 80 98.75 98.75 1.09e-45 . . . . 16856 1 15 no SP Q660G8 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 95.24 80 98.75 98.75 1.09e-45 . . . . 16856 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16856 1 2 . PRO . 16856 1 3 . GLY . 16856 1 4 . SER . 16856 1 5 . MET . 16856 1 6 . ASP . 16856 1 7 . ASN . 16856 1 8 . ASP . 16856 1 9 . GLU . 16856 1 10 . ILE . 16856 1 11 . PHE . 16856 1 12 . SER . 16856 1 13 . LYS . 16856 1 14 . VAL . 16856 1 15 . ARG . 16856 1 16 . SER . 16856 1 17 . ILE . 16856 1 18 . ILE . 16856 1 19 . SER . 16856 1 20 . GLU . 16856 1 21 . GLN . 16856 1 22 . LEU . 16856 1 23 . ASP . 16856 1 24 . LYS . 16856 1 25 . LYS . 16856 1 26 . GLU . 16856 1 27 . ASP . 16856 1 28 . GLU . 16856 1 29 . ILE . 16856 1 30 . THR . 16856 1 31 . THR . 16856 1 32 . ASP . 16856 1 33 . SER . 16856 1 34 . ARG . 16856 1 35 . PHE . 16856 1 36 . VAL . 16856 1 37 . GLU . 16856 1 38 . ASP . 16856 1 39 . LEU . 16856 1 40 . ASN . 16856 1 41 . ALA . 16856 1 42 . ASP . 16856 1 43 . SER . 16856 1 44 . LEU . 16856 1 45 . ASP . 16856 1 46 . ILE . 16856 1 47 . TYR . 16856 1 48 . GLU . 16856 1 49 . LEU . 16856 1 50 . LEU . 16856 1 51 . TYR . 16856 1 52 . LEU . 16856 1 53 . LEU . 16856 1 54 . GLU . 16856 1 55 . GLU . 16856 1 56 . ALA . 16856 1 57 . PHE . 16856 1 58 . ASP . 16856 1 59 . ASP . 16856 1 60 . LYS . 16856 1 61 . ILE . 16856 1 62 . PRO . 16856 1 63 . GLU . 16856 1 64 . ASN . 16856 1 65 . GLU . 16856 1 66 . ALA . 16856 1 67 . ASN . 16856 1 68 . GLU . 16856 1 69 . PHE . 16856 1 70 . GLU . 16856 1 71 . THR . 16856 1 72 . VAL . 16856 1 73 . GLY . 16856 1 74 . ASP . 16856 1 75 . VAL . 16856 1 76 . VAL . 16856 1 77 . ASN . 16856 1 78 . PHE . 16856 1 79 . ILE . 16856 1 80 . LYS . 16856 1 81 . LYS . 16856 1 82 . ARG . 16856 1 83 . LYS . 16856 1 84 . GLY . 16856 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16856 1 . PRO 2 2 16856 1 . GLY 3 3 16856 1 . SER 4 4 16856 1 . MET 5 5 16856 1 . ASP 6 6 16856 1 . ASN 7 7 16856 1 . ASP 8 8 16856 1 . GLU 9 9 16856 1 . ILE 10 10 16856 1 . PHE 11 11 16856 1 . SER 12 12 16856 1 . LYS 13 13 16856 1 . VAL 14 14 16856 1 . ARG 15 15 16856 1 . SER 16 16 16856 1 . ILE 17 17 16856 1 . ILE 18 18 16856 1 . SER 19 19 16856 1 . GLU 20 20 16856 1 . GLN 21 21 16856 1 . LEU 22 22 16856 1 . ASP 23 23 16856 1 . LYS 24 24 16856 1 . LYS 25 25 16856 1 . GLU 26 26 16856 1 . ASP 27 27 16856 1 . GLU 28 28 16856 1 . ILE 29 29 16856 1 . THR 30 30 16856 1 . THR 31 31 16856 1 . ASP 32 32 16856 1 . SER 33 33 16856 1 . ARG 34 34 16856 1 . PHE 35 35 16856 1 . VAL 36 36 16856 1 . GLU 37 37 16856 1 . ASP 38 38 16856 1 . LEU 39 39 16856 1 . ASN 40 40 16856 1 . ALA 41 41 16856 1 . ASP 42 42 16856 1 . SER 43 43 16856 1 . LEU 44 44 16856 1 . ASP 45 45 16856 1 . ILE 46 46 16856 1 . TYR 47 47 16856 1 . GLU 48 48 16856 1 . LEU 49 49 16856 1 . LEU 50 50 16856 1 . TYR 51 51 16856 1 . LEU 52 52 16856 1 . LEU 53 53 16856 1 . GLU 54 54 16856 1 . GLU 55 55 16856 1 . ALA 56 56 16856 1 . PHE 57 57 16856 1 . ASP 58 58 16856 1 . ASP 59 59 16856 1 . LYS 60 60 16856 1 . ILE 61 61 16856 1 . PRO 62 62 16856 1 . GLU 63 63 16856 1 . ASN 64 64 16856 1 . GLU 65 65 16856 1 . ALA 66 66 16856 1 . ASN 67 67 16856 1 . GLU 68 68 16856 1 . PHE 69 69 16856 1 . GLU 70 70 16856 1 . THR 71 71 16856 1 . VAL 72 72 16856 1 . GLY 73 73 16856 1 . ASP 74 74 16856 1 . VAL 75 75 16856 1 . VAL 76 76 16856 1 . ASN 77 77 16856 1 . PHE 78 78 16856 1 . ILE 79 79 16856 1 . LYS 80 80 16856 1 . LYS 81 81 16856 1 . ARG 82 82 16856 1 . LYS 83 83 16856 1 . GLY 84 84 16856 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 16856 _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 $acyl_carrier_protein . 139 plasmid . 'Borrelia burgdorferi' 'Lyme disease spirochete' . . Bacteria . Borrelia burgdorferi . . . . . . . . . . . . . . . . . . . . . 16856 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 16856 _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 $acyl_carrier_protein . 'recombinant technology' 'Borrelia burgdorferi' . . . Borrelia burgdorferi . . . . . . . . . . . . . . . . 'AVA vector' . . . . . . 16856 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16856 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'acyl carrier protein (BobuA.00658.a)' '[U-95% 13C; U-95% 15N]' . . 1 $acyl_carrier_protein . . 1.1 . . mM . . . . 16856 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16856 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'acyl carrier protein (BobuA.00658.a)' '[U-95% 15N]' . . 1 $acyl_carrier_protein . . 1.1 . . mM . . . . 16856 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16856 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'acyl carrier protein (BobuA.00658.a)' 'natural abundance' . . 1 $acyl_carrier_protein . . 1.1 . . mM . . . . 16856 3 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 16856 _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 7 . pH 16856 1 pressure 1 . atm 16856 1 temperature 298 . K 16856 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16856 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16856 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16856 1 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 16856 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16856 _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 AMX . 500 . . . 16856 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 16856 _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 . . . . . . . . . . . . . . . . 16856 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 8 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16856 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 16856 _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 . . . . . . . . . 16856 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16856 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16856 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 16856 _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' . . . 16856 1 2 '2D 1H-13C HSQC' . . . 16856 1 4 '2D 1H-1H NOESY' . . . 16856 1 5 '3D CBCA(CO)NH' . . . 16856 1 6 '3D HNCACB' . . . 16856 1 7 '3D HNCO' . . . 16856 1 8 '3D HNHA' . . . 16856 1 9 '3D 1H-15N NOESY' . . . 16856 1 10 '3D 1H-13C NOESY' . . . 16856 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 16856 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 GLY HA2 H 1 3.940 0.005 . . . . . . 1 G QA . 16856 1 2 . 1 1 1 1 GLY HA3 H 1 3.940 0.005 . . . . . . 1 G QA . 16856 1 3 . 1 1 1 1 GLY CA C 13 43.300 0.015 . . . . . . 1 G CA . 16856 1 4 . 1 1 2 2 PRO HA H 1 4.336 0.005 . . . . . . 2 P HA . 16856 1 5 . 1 1 2 2 PRO HB2 H 1 2.210 0.005 . . . . . . 2 P HB2 . 16856 1 6 . 1 1 2 2 PRO HB3 H 1 1.820 0.005 . . . . . . 2 P HB3 . 16856 1 7 . 1 1 2 2 PRO HD2 H 1 3.850 0.005 . . . . . . 2 P HD2 . 16856 1 8 . 1 1 2 2 PRO HD3 H 1 3.640 0.005 . . . . . . 2 P HD3 . 16856 1 9 . 1 1 2 2 PRO HG2 H 1 1.930 0.005 . . . . . . 2 P HG2 . 16856 1 10 . 1 1 2 2 PRO HG3 H 1 1.930 0.005 . . . . . . 2 P HG3 . 16856 1 11 . 1 1 2 2 PRO C C 13 177.400 0.015 . . . . . . 2 P C . 16856 1 12 . 1 1 2 2 PRO CA C 13 63.500 0.015 . . . . . . 2 P CA . 16856 1 13 . 1 1 2 2 PRO CB C 13 32.199 0.015 . . . . . . 2 P CB . 16856 1 14 . 1 1 2 2 PRO CD C 13 51.008 0.066 . . . . . . 2 P CD . 16856 1 15 . 1 1 2 2 PRO CG C 13 28.000 0.015 . . . . . . 2 P CG . 16856 1 16 . 1 1 3 3 GLY H H 1 8.672 0.005 . . . . . . 3 G H . 16856 1 17 . 1 1 3 3 GLY HA2 H 1 3.960 0.005 . . . . . . 3 G HA2 . 16856 1 18 . 1 1 3 3 GLY HA3 H 1 3.960 0.005 . . . . . . 3 G HA3 . 16856 1 19 . 1 1 3 3 GLY C C 13 174.200 0.015 . . . . . . 3 G C . 16856 1 20 . 1 1 3 3 GLY CA C 13 45.200 0.015 . . . . . . 3 G CA . 16856 1 21 . 1 1 3 3 GLY N N 15 110.458 0.015 . . . . . . 3 G N . 16856 1 22 . 1 1 4 4 SER H H 1 8.145 0.002 . . . . . . 4 S H . 16856 1 23 . 1 1 4 4 SER HA H 1 4.391 0.011 . . . . . . 4 S HA . 16856 1 24 . 1 1 4 4 SER HB2 H 1 3.830 0.005 . . . . . . 4 S HB2 . 16856 1 25 . 1 1 4 4 SER HB3 H 1 3.830 0.005 . . . . . . 4 S HB3 . 16856 1 26 . 1 1 4 4 SER C C 13 174.700 0.015 . . . . . . 4 S C . 16856 1 27 . 1 1 4 4 SER CA C 13 58.445 0.060 . . . . . . 4 S CA . 16856 1 28 . 1 1 4 4 SER CB C 13 63.706 0.035 . . . . . . 4 S CB . 16856 1 29 . 1 1 4 4 SER N N 15 115.757 0.030 . . . . . . 4 S N . 16856 1 30 . 1 1 5 5 MET H H 1 8.480 0.002 . . . . . . 5 M H . 16856 1 31 . 1 1 5 5 MET HA H 1 4.482 0.004 . . . . . . 5 M HA . 16856 1 32 . 1 1 5 5 MET HB2 H 1 2.030 0.005 . . . . . . 5 M HB2 . 16856 1 33 . 1 1 5 5 MET HB3 H 1 1.900 0.005 . . . . . . 5 M HB3 . 16856 1 34 . 1 1 5 5 MET HE1 H 1 1.860 0.005 . . . . . . 5 M QE . 16856 1 35 . 1 1 5 5 MET HE2 H 1 1.860 0.005 . . . . . . 5 M QE . 16856 1 36 . 1 1 5 5 MET HE3 H 1 1.860 0.005 . . . . . . 5 M QE . 16856 1 37 . 1 1 5 5 MET HG2 H 1 2.520 0.005 . . . . . . 5 M HG2 . 16856 1 38 . 1 1 5 5 MET HG3 H 1 2.460 0.005 . . . . . . 5 M HG3 . 16856 1 39 . 1 1 5 5 MET C C 13 175.800 0.015 . . . . . . 5 M C . 16856 1 40 . 1 1 5 5 MET CA C 13 55.505 0.038 . . . . . . 5 M CA . 16856 1 41 . 1 1 5 5 MET CB C 13 33.316 0.019 . . . . . . 5 M CB . 16856 1 42 . 1 1 5 5 MET CE C 13 25.861 0.039 . . . . . . 5 M CE . 16856 1 43 . 1 1 5 5 MET CG C 13 33.194 0.036 . . . . . . 5 M CG . 16856 1 44 . 1 1 5 5 MET N N 15 122.171 0.062 . . . . . . 5 M N . 16856 1 45 . 1 1 6 6 ASP H H 1 8.355 0.002 . . . . . . 6 D H . 16856 1 46 . 1 1 6 6 ASP HA H 1 4.538 0.014 . . . . . . 6 D HA . 16856 1 47 . 1 1 6 6 ASP HB2 H 1 2.670 0.005 . . . . . . 6 D HB2 . 16856 1 48 . 1 1 6 6 ASP HB3 H 1 2.670 0.005 . . . . . . 6 D HB3 . 16856 1 49 . 1 1 6 6 ASP C C 13 176.100 0.015 . . . . . . 6 D C . 16856 1 50 . 1 1 6 6 ASP CA C 13 54.201 0.112 . . . . . . 6 D CA . 16856 1 51 . 1 1 6 6 ASP CB C 13 41.200 0.015 . . . . . . 6 D CB . 16856 1 52 . 1 1 6 6 ASP N N 15 121.350 0.060 . . . . . . 6 D N . 16856 1 53 . 1 1 7 7 ASN H H 1 8.431 0.002 . . . . . . 7 N H . 16856 1 54 . 1 1 7 7 ASN HA H 1 4.458 0.011 . . . . . . 7 N HA . 16856 1 55 . 1 1 7 7 ASN HB2 H 1 2.730 0.005 . . . . . . 7 N HB2 . 16856 1 56 . 1 1 7 7 ASN HB3 H 1 2.730 0.005 . . . . . . 7 N HB3 . 16856 1 57 . 1 1 7 7 ASN HD21 H 1 7.540 0.005 . . . . . . 7 N HD21 . 16856 1 58 . 1 1 7 7 ASN HD22 H 1 6.860 0.005 . . . . . . 7 N HD22 . 16856 1 59 . 1 1 7 7 ASN C C 13 175.600 0.015 . . . . . . 7 N C . 16856 1 60 . 1 1 7 7 ASN CA C 13 54.746 0.106 . . . . . . 7 N CA . 16856 1 61 . 1 1 7 7 ASN CB C 13 38.900 0.015 . . . . . . 7 N CB . 16856 1 62 . 1 1 7 7 ASN N N 15 118.400 0.033 . . . . . . 7 N N . 16856 1 63 . 1 1 7 7 ASN ND2 N 15 112.474 0.072 . . . . . . 7 N ND2 . 16856 1 64 . 1 1 8 8 ASP H H 1 8.335 0.001 . . . . . . 8 D H . 16856 1 65 . 1 1 8 8 ASP HA H 1 4.647 0.002 . . . . . . 8 D HA . 16856 1 66 . 1 1 8 8 ASP HB2 H 1 2.870 0.005 . . . . . . 8 D HB2 . 16856 1 67 . 1 1 8 8 ASP HB3 H 1 2.670 0.005 . . . . . . 8 D HB3 . 16856 1 68 . 1 1 8 8 ASP C C 13 177.200 0.015 . . . . . . 8 D C . 16856 1 69 . 1 1 8 8 ASP CA C 13 55.374 0.016 . . . . . . 8 D CA . 16856 1 70 . 1 1 8 8 ASP CB C 13 41.345 0.047 . . . . . . 8 D CB . 16856 1 71 . 1 1 8 8 ASP N N 15 120.828 0.044 . . . . . . 8 D N . 16856 1 72 . 1 1 9 9 GLU H H 1 8.594 0.001 . . . . . . 9 E H . 16856 1 73 . 1 1 9 9 GLU HA H 1 4.112 0.005 . . . . . . 9 E HA . 16856 1 74 . 1 1 9 9 GLU HB2 H 1 2.110 0.005 . . . . . . 9 E HB2 . 16856 1 75 . 1 1 9 9 GLU HB3 H 1 2.110 0.005 . . . . . . 9 E HB3 . 16856 1 76 . 1 1 9 9 GLU HG2 H 1 2.360 0.005 . . . . . . 9 E HG2 . 16856 1 77 . 1 1 9 9 GLU HG3 H 1 2.390 0.005 . . . . . . 9 E HG3 . 16856 1 78 . 1 1 9 9 GLU C C 13 178.900 0.015 . . . . . . 9 E C . 16856 1 79 . 1 1 9 9 GLU CA C 13 59.385 0.015 . . . . . . 9 E CA . 16856 1 80 . 1 1 9 9 GLU CB C 13 29.722 0.018 . . . . . . 9 E CB . 16856 1 81 . 1 1 9 9 GLU CG C 13 36.574 0.015 . . . . . . 9 E CG . 16856 1 82 . 1 1 9 9 GLU N N 15 124.334 0.009 . . . . . . 9 E N . 16856 1 83 . 1 1 10 10 ILE H H 1 8.201 0.001 . . . . . . 10 I H . 16856 1 84 . 1 1 10 10 ILE HA H 1 3.856 0.004 . . . . . . 10 I HA . 16856 1 85 . 1 1 10 10 ILE HB H 1 1.924 0.002 . . . . . . 10 I HB . 16856 1 86 . 1 1 10 10 ILE HD11 H 1 0.741 0.001 . . . . . . 10 I QD1 . 16856 1 87 . 1 1 10 10 ILE HD12 H 1 0.741 0.001 . . . . . . 10 I QD1 . 16856 1 88 . 1 1 10 10 ILE HD13 H 1 0.741 0.001 . . . . . . 10 I QD1 . 16856 1 89 . 1 1 10 10 ILE HG12 H 1 1.110 0.005 . . . . . . 10 I HG12 . 16856 1 90 . 1 1 10 10 ILE HG13 H 1 1.720 0.005 . . . . . . 10 I HG13 . 16856 1 91 . 1 1 10 10 ILE HG21 H 1 0.756 0.001 . . . . . . 10 I QG2 . 16856 1 92 . 1 1 10 10 ILE HG22 H 1 0.756 0.001 . . . . . . 10 I QG2 . 16856 1 93 . 1 1 10 10 ILE HG23 H 1 0.756 0.001 . . . . . . 10 I QG2 . 16856 1 94 . 1 1 10 10 ILE C C 13 177.800 0.015 . . . . . . 10 I C . 16856 1 95 . 1 1 10 10 ILE CA C 13 65.263 0.107 . . . . . . 10 I CA . 16856 1 96 . 1 1 10 10 ILE CB C 13 37.129 0.090 . . . . . . 10 I CB . 16856 1 97 . 1 1 10 10 ILE CD1 C 13 13.136 0.049 . . . . . . 10 I CD1 . 16856 1 98 . 1 1 10 10 ILE CG1 C 13 29.644 0.015 . . . . . . 10 I CG1 . 16856 1 99 . 1 1 10 10 ILE CG2 C 13 18.551 0.070 . . . . . . 10 I CG2 . 16856 1 100 . 1 1 10 10 ILE N N 15 119.931 0.011 . . . . . . 10 I N . 16856 1 101 . 1 1 11 11 PHE H H 1 8.559 0.001 . . . . . . 11 F H . 16856 1 102 . 1 1 11 11 PHE HA H 1 4.041 0.005 . . . . . . 11 F HA . 16856 1 103 . 1 1 11 11 PHE HB2 H 1 3.22 0.005 . . . . . . 11 F HB2 . 16856 1 104 . 1 1 11 11 PHE HB3 H 1 2.99 0.005 . . . . . . 11 F HB3 . 16856 1 105 . 1 1 11 11 PHE HD1 H 1 6.978 0.001 . . . . . . 11 F QD . 16856 1 106 . 1 1 11 11 PHE HD2 H 1 6.978 0.001 . . . . . . 11 F QD . 16856 1 107 . 1 1 11 11 PHE HE1 H 1 7.080 0.005 . . . . . . 11 F HE1 . 16856 1 108 . 1 1 11 11 PHE HE2 H 1 7.080 0.005 . . . . . . 11 F HE2 . 16856 1 109 . 1 1 11 11 PHE HZ H 1 7.250 0.005 . . . . . . 11 F HZ . 16856 1 110 . 1 1 11 11 PHE C C 13 176.200 0.015 . . . . . . 11 F C . 16856 1 111 . 1 1 11 11 PHE CA C 13 61.257 0.093 . . . . . . 11 F CA . 16856 1 112 . 1 1 11 11 PHE CB C 13 38.358 0.106 . . . . . . 11 F CB . 16856 1 113 . 1 1 11 11 PHE N N 15 119.134 0.063 . . . . . . 11 F N . 16856 1 114 . 1 1 12 12 SER H H 1 8.489 0.002 . . . . . . 12 S H . 16856 1 115 . 1 1 12 12 SER HA H 1 3.583 0.002 . . . . . . 12 S HA . 16856 1 116 . 1 1 12 12 SER HB2 H 1 3.920 0.005 . . . . . . 12 S HB2 . 16856 1 117 . 1 1 12 12 SER HB3 H 1 3.920 0.005 . . . . . . 12 S HB3 . 16856 1 118 . 1 1 12 12 SER C C 13 176.800 0.015 . . . . . . 12 S C . 16856 1 119 . 1 1 12 12 SER CA C 13 62.053 0.055 . . . . . . 12 S CA . 16856 1 120 . 1 1 12 12 SER CB C 13 62.600 0.015 . . . . . . 12 S CB . 16856 1 121 . 1 1 12 12 SER N N 15 113.194 0.091 . . . . . . 12 S N . 16856 1 122 . 1 1 13 13 LYS H H 1 7.654 0.002 . . . . . . 13 K H . 16856 1 123 . 1 1 13 13 LYS HA H 1 4.130 0.005 . . . . . . 13 K HA . 16856 1 124 . 1 1 13 13 LYS HB2 H 1 1.990 0.005 . . . . . . 13 K HB2 . 16856 1 125 . 1 1 13 13 LYS HB3 H 1 1.990 0.005 . . . . . . 13 K HB3 . 16856 1 126 . 1 1 13 13 LYS HG2 H 1 1.420 0.005 . . . . . . 13 K HG2 . 16856 1 127 . 1 1 13 13 LYS HG3 H 1 1.250 0.005 . . . . . . 13 K HG3 . 16856 1 128 . 1 1 13 13 LYS C C 13 178.500 0.015 . . . . . . 13 K C . 16856 1 129 . 1 1 13 13 LYS CA C 13 58.900 0.015 . . . . . . 13 K CA . 16856 1 130 . 1 1 13 13 LYS CB C 13 32.252 0.079 . . . . . . 13 K CB . 16856 1 131 . 1 1 13 13 LYS CG C 13 24.847 0.092 . . . . . . 13 K CG . 16856 1 132 . 1 1 13 13 LYS N N 15 121.855 0.063 . . . . . . 13 K N . 16856 1 133 . 1 1 14 14 VAL H H 1 8.489 0.001 . . . . . . 14 V H . 16856 1 134 . 1 1 14 14 VAL HA H 1 3.420 0.009 . . . . . . 14 V HA . 16856 1 135 . 1 1 14 14 VAL HB H 1 2.007 0.003 . . . . . . 14 V HB . 16856 1 136 . 1 1 14 14 VAL HG11 H 1 0.820 0.005 . . . . . . 14 V HG11 . 16856 1 137 . 1 1 14 14 VAL HG12 H 1 0.820 0.005 . . . . . . 14 V HG12 . 16856 1 138 . 1 1 14 14 VAL HG13 H 1 0.820 0.005 . . . . . . 14 V HG13 . 16856 1 139 . 1 1 14 14 VAL HG21 H 1 1.020 0.005 . . . . . . 14 V HG21 . 16856 1 140 . 1 1 14 14 VAL HG22 H 1 1.020 0.005 . . . . . . 14 V HG22 . 16856 1 141 . 1 1 14 14 VAL HG23 H 1 1.020 0.005 . . . . . . 14 V HG23 . 16856 1 142 . 1 1 14 14 VAL C C 13 177.000 0.015 . . . . . . 14 V C . 16856 1 143 . 1 1 14 14 VAL CA C 13 67.207 0.084 . . . . . . 14 V CA . 16856 1 144 . 1 1 14 14 VAL CB C 13 31.893 0.078 . . . . . . 14 V CB . 16856 1 145 . 1 1 14 14 VAL CG1 C 13 21.000 0.015 . . . . . . 14 V CG1 . 16856 1 146 . 1 1 14 14 VAL CG2 C 13 24.500 0.015 . . . . . . 14 V CG2 . 16856 1 147 . 1 1 14 14 VAL N N 15 119.300 0.018 . . . . . . 14 V N . 16856 1 148 . 1 1 15 15 ARG H H 1 8.927 0.002 . . . . . . 15 R H . 16856 1 149 . 1 1 15 15 ARG HA H 1 3.479 0.005 . . . . . . 15 R HA . 16856 1 150 . 1 1 15 15 ARG HB2 H 1 1.610 0.005 . . . . . . 15 R HB2 . 16856 1 151 . 1 1 15 15 ARG HB3 H 1 0.810 0.005 . . . . . . 15 R HB3 . 16856 1 152 . 1 1 15 15 ARG HD2 H 1 2.750 0.005 . . . . . . 15 R HD2 . 16856 1 153 . 1 1 15 15 ARG HD3 H 1 2.750 0.005 . . . . . . 15 R HD3 . 16856 1 154 . 1 1 15 15 ARG HE H 1 7.396 0.001 . . . . . . 15 R HE . 16856 1 155 . 1 1 15 15 ARG HG2 H 1 1.310 0.005 . . . . . . 15 R HG2 . 16856 1 156 . 1 1 15 15 ARG HG3 H 1 1.310 0.005 . . . . . . 15 R HG3 . 16856 1 157 . 1 1 15 15 ARG C C 13 177.600 0.015 . . . . . . 15 R C . 16856 1 158 . 1 1 15 15 ARG CA C 13 60.309 0.104 . . . . . . 15 R CA . 16856 1 159 . 1 1 15 15 ARG CB C 13 29.949 0.088 . . . . . . 15 R CB . 16856 1 160 . 1 1 15 15 ARG CD C 13 43.583 0.040 . . . . . . 15 R CD . 16856 1 161 . 1 1 15 15 ARG CG C 13 26.200 0.015 . . . . . . 15 R CG . 16856 1 162 . 1 1 15 15 ARG N N 15 118.800 0.021 . . . . . . 15 R N . 16856 1 163 . 1 1 15 15 ARG NE N 15 107.426 0.062 . . . . . . 15 R NE . 16856 1 164 . 1 1 16 16 SER H H 1 7.686 0.001 . . . . . . 16 S H . 16856 1 165 . 1 1 16 16 SER HA H 1 4.121 0.005 . . . . . . 16 S HA . 16856 1 166 . 1 1 16 16 SER HB2 H 1 3.940 0.005 . . . . . . 16 S HB2 . 16856 1 167 . 1 1 16 16 SER HB3 H 1 3.940 0.005 . . . . . . 16 S HB3 . 16856 1 168 . 1 1 16 16 SER C C 13 176.500 0.015 . . . . . . 16 S C . 16856 1 169 . 1 1 16 16 SER CA C 13 62.549 0.036 . . . . . . 16 S CA . 16856 1 170 . 1 1 16 16 SER CB C 13 63.000 0.015 . . . . . . 16 S CB . 16856 1 171 . 1 1 16 16 SER N N 15 114.748 0.041 . . . . . . 16 S N . 16856 1 172 . 1 1 17 17 ILE H H 1 7.746 0.001 . . . . . . 17 I H . 16856 1 173 . 1 1 17 17 ILE HA H 1 3.759 0.005 . . . . . . 17 I HA . 16856 1 174 . 1 1 17 17 ILE HB H 1 1.836 0.008 . . . . . . 17 I HB . 16856 1 175 . 1 1 17 17 ILE HD11 H 1 0.651 0.001 . . . . . . 17 I QD1 . 16856 1 176 . 1 1 17 17 ILE HD12 H 1 0.651 0.001 . . . . . . 17 I QD1 . 16856 1 177 . 1 1 17 17 ILE HD13 H 1 0.651 0.001 . . . . . . 17 I QD1 . 16856 1 178 . 1 1 17 17 ILE HG12 H 1 1.790 0.005 . . . . . . 17 I HG12 . 16856 1 179 . 1 1 17 17 ILE HG13 H 1 1.040 0.005 . . . . . . 17 I HG13 . 16856 1 180 . 1 1 17 17 ILE HG21 H 1 0.834 0.013 . . . . . . 17 I QG2 . 16856 1 181 . 1 1 17 17 ILE HG22 H 1 0.834 0.013 . . . . . . 17 I QG2 . 16856 1 182 . 1 1 17 17 ILE HG23 H 1 0.834 0.013 . . . . . . 17 I QG2 . 16856 1 183 . 1 1 17 17 ILE C C 13 178.400 0.015 . . . . . . 17 I C . 16856 1 184 . 1 1 17 17 ILE CA C 13 65.322 0.092 . . . . . . 17 I CA . 16856 1 185 . 1 1 17 17 ILE CB C 13 38.530 0.077 . . . . . . 17 I CB . 16856 1 186 . 1 1 17 17 ILE CD1 C 13 14.376 0.074 . . . . . . 17 I CD1 . 16856 1 187 . 1 1 17 17 ILE CG1 C 13 29.363 0.027 . . . . . . 17 I CG1 . 16856 1 188 . 1 1 17 17 ILE CG2 C 13 18.091 0.091 . . . . . . 17 I CG2 . 16856 1 189 . 1 1 17 17 ILE N N 15 122.821 0.012 . . . . . . 17 I N . 16856 1 190 . 1 1 18 18 ILE H H 1 8.331 0.002 . . . . . . 18 I H . 16856 1 191 . 1 1 18 18 ILE HA H 1 3.598 0.009 . . . . . . 18 I HA . 16856 1 192 . 1 1 18 18 ILE HB H 1 1.737 0.014 . . . . . . 18 I HB . 16856 1 193 . 1 1 18 18 ILE HD11 H 1 0.798 0.005 . . . . . . 18 I QD1 . 16856 1 194 . 1 1 18 18 ILE HD12 H 1 0.798 0.005 . . . . . . 18 I QD1 . 16856 1 195 . 1 1 18 18 ILE HD13 H 1 0.798 0.005 . . . . . . 18 I QD1 . 16856 1 196 . 1 1 18 18 ILE HG12 H 1 2.030 0.005 . . . . . . 18 I HG12 . 16856 1 197 . 1 1 18 18 ILE HG13 H 1 1.070 0.005 . . . . . . 18 I HG13 . 16856 1 198 . 1 1 18 18 ILE HG21 H 1 0.830 0.005 . . . . . . 18 I HG21 . 16856 1 199 . 1 1 18 18 ILE HG22 H 1 0.830 0.005 . . . . . . 18 I HG22 . 16856 1 200 . 1 1 18 18 ILE HG23 H 1 0.830 0.005 . . . . . . 18 I HG23 . 16856 1 201 . 1 1 18 18 ILE C C 13 177.000 0.015 . . . . . . 18 I C . 16856 1 202 . 1 1 18 18 ILE CA C 13 65.757 0.073 . . . . . . 18 I CA . 16856 1 203 . 1 1 18 18 ILE CB C 13 38.184 0.080 . . . . . . 18 I CB . 16856 1 204 . 1 1 18 18 ILE CD1 C 13 16.240 0.019 . . . . . . 18 I CD1 . 16856 1 205 . 1 1 18 18 ILE CG1 C 13 29.716 0.078 . . . . . . 18 I CG1 . 16856 1 206 . 1 1 18 18 ILE CG2 C 13 18.500 0.015 . . . . . . 18 I CG2 . 16856 1 207 . 1 1 18 18 ILE N N 15 119.295 0.029 . . . . . . 18 I N . 16856 1 208 . 1 1 19 19 SER H H 1 8.370 0.001 . . . . . . 19 S H . 16856 1 209 . 1 1 19 19 SER HA H 1 4.040 0.005 . . . . . . 19 S HA . 16856 1 210 . 1 1 19 19 SER HB2 H 1 3.930 0.005 . . . . . . 19 S HB2 . 16856 1 211 . 1 1 19 19 SER HB3 H 1 3.880 0.005 . . . . . . 19 S HB3 . 16856 1 212 . 1 1 19 19 SER C C 13 177.200 0.015 . . . . . . 19 S C . 16856 1 213 . 1 1 19 19 SER CA C 13 61.500 0.015 . . . . . . 19 S CA . 16856 1 214 . 1 1 19 19 SER CB C 13 63.300 0.015 . . . . . . 19 S CB . 16856 1 215 . 1 1 19 19 SER N N 15 113.778 0.019 . . . . . . 19 S N . 16856 1 216 . 1 1 20 20 GLU H H 1 7.641 0.003 . . . . . . 20 E H . 16856 1 217 . 1 1 20 20 GLU HA H 1 4.030 0.005 . . . . . . 20 E HA . 16856 1 218 . 1 1 20 20 GLU HB2 H 1 2.130 0.005 . . . . . . 20 E HB2 . 16856 1 219 . 1 1 20 20 GLU HB3 H 1 2.080 0.005 . . . . . . 20 E HB3 . 16856 1 220 . 1 1 20 20 GLU HG2 H 1 2.260 0.005 . . . . . . 20 E HG2 . 16856 1 221 . 1 1 20 20 GLU HG3 H 1 2.210 0.005 . . . . . . 20 E HG3 . 16856 1 222 . 1 1 20 20 GLU C C 13 178.700 0.015 . . . . . . 20 E C . 16856 1 223 . 1 1 20 20 GLU CA C 13 58.900 0.015 . . . . . . 20 E CA . 16856 1 224 . 1 1 20 20 GLU CB C 13 29.641 0.091 . . . . . . 20 E CB . 16856 1 225 . 1 1 20 20 GLU CG C 13 32.848 0.035 . . . . . . 20 E CG . 16856 1 226 . 1 1 20 20 GLU N N 15 118.495 0.030 . . . . . . 20 E N . 16856 1 227 . 1 1 21 21 GLN H H 1 8.275 0.002 . . . . . . 21 Q H . 16856 1 228 . 1 1 21 21 GLN HA H 1 4.015 0.005 . . . . . . 21 Q HA . 16856 1 229 . 1 1 21 21 GLN HB2 H 1 2.090 0.005 . . . . . . 21 Q HB2 . 16856 1 230 . 1 1 21 21 GLN HB3 H 1 2.020 0.005 . . . . . . 21 Q HB3 . 16856 1 231 . 1 1 21 21 GLN HE21 H 1 7.640 0.005 . . . . . . 21 Q HE21 . 16856 1 232 . 1 1 21 21 GLN HE22 H 1 6.740 0.005 . . . . . . 21 Q HE22 . 16856 1 233 . 1 1 21 21 GLN HG2 H 1 2.260 0.005 . . . . . . 21 Q HG2 . 16856 1 234 . 1 1 21 21 GLN HG3 H 1 2.220 0.005 . . . . . . 21 Q HG3 . 16856 1 235 . 1 1 21 21 GLN C C 13 177.900 0.015 . . . . . . 21 Q C . 16856 1 236 . 1 1 21 21 GLN CA C 13 58.242 0.072 . . . . . . 21 Q CA . 16856 1 237 . 1 1 21 21 GLN CB C 13 28.687 0.025 . . . . . . 21 Q CB . 16856 1 238 . 1 1 21 21 GLN CG C 13 32.112 0.086 . . . . . . 21 Q CG . 16856 1 239 . 1 1 21 21 GLN N N 15 119.047 0.066 . . . . . . 21 Q N . 16856 1 240 . 1 1 21 21 GLN NE2 N 15 108.821 0.030 . . . . . . 21 Q NE2 . 16856 1 241 . 1 1 22 22 LEU H H 1 8.297 0.002 . . . . . . 22 L H . 16856 1 242 . 1 1 22 22 LEU HA H 1 4.454 0.006 . . . . . . 22 L HA . 16856 1 243 . 1 1 22 22 LEU HB2 H 1 1.700 0.005 . . . . . . 22 L HB2 . 16856 1 244 . 1 1 22 22 LEU HB3 H 1 1.560 0.005 . . . . . . 22 L HB3 . 16856 1 245 . 1 1 22 22 LEU HD11 H 1 0.790 0.005 . . . . . . 22 L HD11 . 16856 1 246 . 1 1 22 22 LEU HD12 H 1 0.790 0.005 . . . . . . 22 L HD12 . 16856 1 247 . 1 1 22 22 LEU HD13 H 1 0.790 0.005 . . . . . . 22 L HD13 . 16856 1 248 . 1 1 22 22 LEU HD21 H 1 0.870 0.005 . . . . . . 22 L HD21 . 16856 1 249 . 1 1 22 22 LEU HD22 H 1 0.870 0.005 . . . . . . 22 L HD22 . 16856 1 250 . 1 1 22 22 LEU HD23 H 1 0.870 0.005 . . . . . . 22 L HD23 . 16856 1 251 . 1 1 22 22 LEU HG H 1 1.712 0.022 . . . . . . 22 L HG . 16856 1 252 . 1 1 22 22 LEU C C 13 176.200 0.015 . . . . . . 22 L C . 16856 1 253 . 1 1 22 22 LEU CA C 13 53.723 0.003 . . . . . . 22 L CA . 16856 1 254 . 1 1 22 22 LEU CB C 13 41.625 0.078 . . . . . . 22 L CB . 16856 1 255 . 1 1 22 22 LEU CD1 C 13 22.300 0.015 . . . . . . 22 L CD1 . 16856 1 256 . 1 1 22 22 LEU CD2 C 13 27.300 0.015 . . . . . . 22 L CD2 . 16856 1 257 . 1 1 22 22 LEU CG C 13 26.891 0.015 . . . . . . 22 L CG . 16856 1 258 . 1 1 22 22 LEU N N 15 113.670 0.050 . . . . . . 22 L N . 16856 1 259 . 1 1 23 23 ASP H H 1 7.633 0.001 . . . . . . 23 D H . 16856 1 260 . 1 1 23 23 ASP HA H 1 4.320 0.002 . . . . . . 23 D HA . 16856 1 261 . 1 1 23 23 ASP HB2 H 1 3.120 0.005 . . . . . . 23 D HB2 . 16856 1 262 . 1 1 23 23 ASP HB3 H 1 2.420 0.005 . . . . . . 23 D HB3 . 16856 1 263 . 1 1 23 23 ASP C C 13 174.500 0.015 . . . . . . 23 D C . 16856 1 264 . 1 1 23 23 ASP CA C 13 54.952 0.017 . . . . . . 23 D CA . 16856 1 265 . 1 1 23 23 ASP CB C 13 38.736 0.091 . . . . . . 23 D CB . 16856 1 266 . 1 1 23 23 ASP N N 15 119.901 0.040 . . . . . . 23 D N . 16856 1 267 . 1 1 24 24 LYS H H 1 7.878 0.004 . . . . . . 24 K H . 16856 1 268 . 1 1 24 24 LYS HA H 1 4.659 0.005 . . . . . . 24 K HA . 16856 1 269 . 1 1 24 24 LYS HB2 H 1 1.640 0.005 . . . . . . 24 K HB2 . 16856 1 270 . 1 1 24 24 LYS HB3 H 1 1.340 0.005 . . . . . . 24 K HB3 . 16856 1 271 . 1 1 24 24 LYS HE2 H 1 2.940 0.005 . . . . . . 24 K HE2 . 16856 1 272 . 1 1 24 24 LYS HE3 H 1 2.940 0.005 . . . . . . 24 K HE3 . 16856 1 273 . 1 1 24 24 LYS HG2 H 1 1.250 0.005 . . . . . . 24 K HG2 . 16856 1 274 . 1 1 24 24 LYS HG3 H 1 1.250 0.005 . . . . . . 24 K HG3 . 16856 1 275 . 1 1 24 24 LYS C C 13 175.600 0.015 . . . . . . 24 K C . 16856 1 276 . 1 1 24 24 LYS CA C 13 52.771 0.015 . . . . . . 24 K CA . 16856 1 277 . 1 1 24 24 LYS CB C 13 35.946 0.074 . . . . . . 24 K CB . 16856 1 278 . 1 1 24 24 LYS CE C 13 41.960 0.015 . . . . . . 24 K CE . 16856 1 279 . 1 1 24 24 LYS CG C 13 25.000 0.015 . . . . . . 24 K CG . 16856 1 280 . 1 1 24 24 LYS N N 15 117.793 0.078 . . . . . . 24 K N . 16856 1 281 . 1 1 25 25 LYS H H 1 8.827 0.002 . . . . . . 25 K H . 16856 1 282 . 1 1 25 25 LYS HA H 1 4.102 0.006 . . . . . . 25 K HA . 16856 1 283 . 1 1 25 25 LYS HB2 H 1 1.860 0.005 . . . . . . 25 K HB2 . 16856 1 284 . 1 1 25 25 LYS HB3 H 1 1.640 0.005 . . . . . . 25 K HB3 . 16856 1 285 . 1 1 25 25 LYS HD2 H 1 1.650 0.005 . . . . . . 25 K HD2 . 16856 1 286 . 1 1 25 25 LYS HD3 H 1 1.600 0.005 . . . . . . 25 K HD3 . 16856 1 287 . 1 1 25 25 LYS HE2 H 1 2.960 0.005 . . . . . . 25 K HE2 . 16856 1 288 . 1 1 25 25 LYS HE3 H 1 2.960 0.005 . . . . . . 25 K HE3 . 16856 1 289 . 1 1 25 25 LYS HG2 H 1 1.510 0.005 . . . . . . 25 K HG2 . 16856 1 290 . 1 1 25 25 LYS HG3 H 1 1.450 0.005 . . . . . . 25 K HG3 . 16856 1 291 . 1 1 25 25 LYS C C 13 178.200 0.015 . . . . . . 25 K C . 16856 1 292 . 1 1 25 25 LYS CA C 13 56.619 0.093 . . . . . . 25 K CA . 16856 1 293 . 1 1 25 25 LYS CB C 13 32.414 0.059 . . . . . . 25 K CB . 16856 1 294 . 1 1 25 25 LYS CD C 13 28.440 0.117 . . . . . . 25 K CD . 16856 1 295 . 1 1 25 25 LYS CE C 13 41.997 0.088 . . . . . . 25 K CE . 16856 1 296 . 1 1 25 25 LYS CG C 13 25.242 0.018 . . . . . . 25 K CG . 16856 1 297 . 1 1 25 25 LYS N N 15 124.687 0.023 . . . . . . 25 K N . 16856 1 298 . 1 1 26 26 GLU H H 1 8.832 0.001 . . . . . . 26 E H . 16856 1 299 . 1 1 26 26 GLU HA H 1 3.607 0.002 . . . . . . 26 E HA . 16856 1 300 . 1 1 26 26 GLU HB2 H 1 1.930 0.005 . . . . . . 26 E HB2 . 16856 1 301 . 1 1 26 26 GLU HB3 H 1 1.850 0.005 . . . . . . 26 E HB3 . 16856 1 302 . 1 1 26 26 GLU HG2 H 1 2.380 0.005 . . . . . . 26 E HG2 . 16856 1 303 . 1 1 26 26 GLU HG3 H 1 2.040 0.005 . . . . . . 26 E HG3 . 16856 1 304 . 1 1 26 26 GLU C C 13 177.700 0.015 . . . . . . 26 E C . 16856 1 305 . 1 1 26 26 GLU CA C 13 61.091 0.033 . . . . . . 26 E CA . 16856 1 306 . 1 1 26 26 GLU CB C 13 29.550 0.076 . . . . . . 26 E CB . 16856 1 307 . 1 1 26 26 GLU CG C 13 37.279 0.183 . . . . . . 26 E CG . 16856 1 308 . 1 1 26 26 GLU N N 15 123.133 0.043 . . . . . . 26 E N . 16856 1 309 . 1 1 27 27 ASP H H 1 8.075 0.139 . . . . . . 27 D H . 16856 1 310 . 1 1 27 27 ASP HA H 1 4.310 0.005 . . . . . . 27 D HA . 16856 1 311 . 1 1 27 27 ASP HB2 H 1 2.580 0.005 . . . . . . 27 D HB2 . 16856 1 312 . 1 1 27 27 ASP HB3 H 1 2.580 0.005 . . . . . . 27 D HB3 . 16856 1 313 . 1 1 27 27 ASP C C 13 176.900 0.015 . . . . . . 27 D C . 16856 1 314 . 1 1 27 27 ASP CA C 13 55.300 0.015 . . . . . . 27 D CA . 16856 1 315 . 1 1 27 27 ASP CB C 13 39.999 0.060 . . . . . . 27 D CB . 16856 1 316 . 1 1 27 27 ASP N N 15 113.102 2.274 . . . . . . 27 D N . 16856 1 317 . 1 1 28 28 GLU H H 1 7.582 0.003 . . . . . . 28 E H . 16856 1 318 . 1 1 28 28 GLU HA H 1 4.209 0.004 . . . . . . 28 E HA . 16856 1 319 . 1 1 28 28 GLU HB2 H 1 2.130 0.005 . . . . . . 28 E HB2 . 16856 1 320 . 1 1 28 28 GLU HB3 H 1 2.030 0.005 . . . . . . 28 E HB3 . 16856 1 321 . 1 1 28 28 GLU HG2 H 1 2.160 0.005 . . . . . . 28 E HG2 . 16856 1 322 . 1 1 28 28 GLU HG3 H 1 2.220 0.005 . . . . . . 28 E HG3 . 16856 1 323 . 1 1 28 28 GLU C C 13 175.200 0.015 . . . . . . 28 E C . 16856 1 324 . 1 1 28 28 GLU CA C 13 55.865 0.076 . . . . . . 28 E CA . 16856 1 325 . 1 1 28 28 GLU CB C 13 30.249 0.043 . . . . . . 28 E CB . 16856 1 326 . 1 1 28 28 GLU CG C 13 37.012 0.015 . . . . . . 28 E CG . 16856 1 327 . 1 1 28 28 GLU N N 15 116.563 0.077 . . . . . . 28 E N . 16856 1 328 . 1 1 29 29 ILE H H 1 7.528 0.004 . . . . . . 29 I H . 16856 1 329 . 1 1 29 29 ILE HA H 1 4.117 0.002 . . . . . . 29 I HA . 16856 1 330 . 1 1 29 29 ILE HB H 1 1.836 0.005 . . . . . . 29 I HB . 16856 1 331 . 1 1 29 29 ILE HD11 H 1 0.650 0.005 . . . . . . 29 I HD11 . 16856 1 332 . 1 1 29 29 ILE HD12 H 1 0.650 0.005 . . . . . . 29 I HD12 . 16856 1 333 . 1 1 29 29 ILE HD13 H 1 0.650 0.005 . . . . . . 29 I HD13 . 16856 1 334 . 1 1 29 29 ILE HG12 H 1 1.570 0.005 . . . . . . 29 I HG12 . 16856 1 335 . 1 1 29 29 ILE HG13 H 1 0.730 0.005 . . . . . . 29 I HG13 . 16856 1 336 . 1 1 29 29 ILE HG21 H 1 0.797 0.009 . . . . . . 29 I QG2 . 16856 1 337 . 1 1 29 29 ILE HG22 H 1 0.797 0.009 . . . . . . 29 I QG2 . 16856 1 338 . 1 1 29 29 ILE HG23 H 1 0.797 0.009 . . . . . . 29 I QG2 . 16856 1 339 . 1 1 29 29 ILE C C 13 174.200 0.015 . . . . . . 29 I C . 16856 1 340 . 1 1 29 29 ILE CA C 13 60.954 0.068 . . . . . . 29 I CA . 16856 1 341 . 1 1 29 29 ILE CB C 13 38.740 0.015 . . . . . . 29 I CB . 16856 1 342 . 1 1 29 29 ILE CD1 C 13 14.500 0.015 . . . . . . 29 I CD1 . 16856 1 343 . 1 1 29 29 ILE CG1 C 13 27.011 0.054 . . . . . . 29 I CG1 . 16856 1 344 . 1 1 29 29 ILE CG2 C 13 18.403 0.088 . . . . . . 29 I CG2 . 16856 1 345 . 1 1 29 29 ILE N N 15 120.858 0.067 . . . . . . 29 I N . 16856 1 346 . 1 1 30 30 THR H H 1 8.934 0.013 . . . . . . 30 T H . 16856 1 347 . 1 1 30 30 THR HA H 1 5.013 0.011 . . . . . . 30 T HA . 16856 1 348 . 1 1 30 30 THR HB H 1 4.539 0.015 . . . . . . 30 T HB . 16856 1 349 . 1 1 30 30 THR HG21 H 1 1.070 0.005 . . . . . . 30 T HG21 . 16856 1 350 . 1 1 30 30 THR HG22 H 1 1.070 0.005 . . . . . . 30 T HG22 . 16856 1 351 . 1 1 30 30 THR HG23 H 1 1.070 0.005 . . . . . . 30 T HG23 . 16856 1 352 . 1 1 30 30 THR C C 13 176.000 0.015 . . . . . . 30 T C . 16856 1 353 . 1 1 30 30 THR CA C 13 59.309 0.083 . . . . . . 30 T CA . 16856 1 354 . 1 1 30 30 THR CB C 13 72.377 0.072 . . . . . . 30 T CB . 16856 1 355 . 1 1 30 30 THR CG2 C 13 20.755 0.063 . . . . . . 30 T CG2 . 16856 1 356 . 1 1 30 30 THR N N 15 117.470 0.035 . . . . . . 30 T N . 16856 1 357 . 1 1 31 31 THR H H 1 8.659 0.001 . . . . . . 31 T H . 16856 1 358 . 1 1 31 31 THR HA H 1 3.578 0.005 . . . . . . 31 T HA . 16856 1 359 . 1 1 31 31 THR HB H 1 3.968 0.015 . . . . . . 31 T HB . 16856 1 360 . 1 1 31 31 THR HG21 H 1 0.750 0.005 . . . . . . 31 T HG21 . 16856 1 361 . 1 1 31 31 THR HG22 H 1 0.750 0.005 . . . . . . 31 T HG22 . 16856 1 362 . 1 1 31 31 THR HG23 H 1 0.750 0.005 . . . . . . 31 T HG22 . 16856 1 363 . 1 1 31 31 THR C C 13 175.200 0.015 . . . . . . 31 T C . 16856 1 364 . 1 1 31 31 THR CA C 13 65.210 0.015 . . . . . . 31 T CA . 16856 1 365 . 1 1 31 31 THR CB C 13 67.957 0.089 . . . . . . 31 T CB . 16856 1 366 . 1 1 31 31 THR CG2 C 13 22.189 0.057 . . . . . . 31 T CG2 . 16856 1 367 . 1 1 31 31 THR N N 15 111.466 0.113 . . . . . . 31 T N . 16856 1 368 . 1 1 32 32 ASP H H 1 7.685 0.002 . . . . . . 32 D H . 16856 1 369 . 1 1 32 32 ASP HA H 1 4.634 0.013 . . . . . . 32 D HA . 16856 1 370 . 1 1 32 32 ASP HB2 H 1 2.720 0.005 . . . . . . 32 D HB2 . 16856 1 371 . 1 1 32 32 ASP HB3 H 1 2.300 0.005 . . . . . . 32 D HB3 . 16856 1 372 . 1 1 32 32 ASP C C 13 176.000 0.015 . . . . . . 32 D C . 16856 1 373 . 1 1 32 32 ASP CA C 13 54.324 0.138 . . . . . . 32 D CA . 16856 1 374 . 1 1 32 32 ASP CB C 13 41.698 0.059 . . . . . . 32 D CB . 16856 1 375 . 1 1 32 32 ASP N N 15 117.536 0.029 . . . . . . 32 D N . 16856 1 376 . 1 1 33 33 SER H H 1 7.594 0.004 . . . . . . 33 S H . 16856 1 377 . 1 1 33 33 SER HA H 1 4.120 0.005 . . . . . . 33 S HA . 16856 1 378 . 1 1 33 33 SER HB2 H 1 3.920 0.005 . . . . . . 33 S HB2 . 16856 1 379 . 1 1 33 33 SER HB3 H 1 3.890 0.005 . . . . . . 33 S HB3 . 16856 1 380 . 1 1 33 33 SER C C 13 173.000 0.015 . . . . . . 33 S C . 16856 1 381 . 1 1 33 33 SER CA C 13 61.100 0.015 . . . . . . 33 S CA . 16856 1 382 . 1 1 33 33 SER CB C 13 62.900 0.015 . . . . . . 33 S CB . 16856 1 383 . 1 1 33 33 SER N N 15 117.992 0.039 . . . . . . 33 S N . 16856 1 384 . 1 1 34 34 ARG H H 1 10.535 0.002 . . . . . . 34 R H . 16856 1 385 . 1 1 34 34 ARG HA H 1 4.650 0.005 . . . . . . 34 R HA . 16856 1 386 . 1 1 34 34 ARG HB2 H 1 2.270 0.005 . . . . . . 34 R HB2 . 16856 1 387 . 1 1 34 34 ARG HB3 H 1 1.800 0.005 . . . . . . 34 R HB3 . 16856 1 388 . 1 1 34 34 ARG HD2 H 1 3.180 0.005 . . . . . . 34 R HD2 . 16856 1 389 . 1 1 34 34 ARG HD3 H 1 3.180 0.005 . . . . . . 34 R HD3 . 16856 1 390 . 1 1 34 34 ARG HE H 1 7.548 0.001 . . . . . . 34 R HE . 16856 1 391 . 1 1 34 34 ARG HG2 H 1 1.900 0.005 . . . . . . 34 R HG2 . 16856 1 392 . 1 1 34 34 ARG HG3 H 1 1.640 0.005 . . . . . . 34 R HG3 . 16856 1 393 . 1 1 34 34 ARG C C 13 178.400 0.015 . . . . . . 34 R C . 16856 1 394 . 1 1 34 34 ARG CA C 13 54.900 0.015 . . . . . . 34 R CA . 16856 1 395 . 1 1 34 34 ARG CB C 13 30.702 0.015 . . . . . . 34 R CB . 16856 1 396 . 1 1 34 34 ARG CD C 13 42.943 0.077 . . . . . . 34 R CD . 16856 1 397 . 1 1 34 34 ARG CG C 13 26.994 0.093 . . . . . . 34 R CG . 16856 1 398 . 1 1 34 34 ARG N N 15 126.694 0.017 . . . . . . 34 R N . 16856 1 399 . 1 1 34 34 ARG NE N 15 108.636 0.027 . . . . . . 34 R NE . 16856 1 400 . 1 1 35 35 PHE H H 1 7.887 0.001 . . . . . . 35 F H . 16856 1 401 . 1 1 35 35 PHE HA H 1 3.914 0.008 . . . . . . 35 F HA . 16856 1 402 . 1 1 35 35 PHE HB2 H 1 2.970 0.005 . . . . . . 35 F HB2 . 16856 1 403 . 1 1 35 35 PHE HB3 H 1 2.960 0.005 . . . . . . 35 F HB3 . 16856 1 404 . 1 1 35 35 PHE HD1 H 1 6.790 0.005 . . . . . . 35 F HD1 . 16856 1 405 . 1 1 35 35 PHE HD2 H 1 6.790 0.005 . . . . . . 35 F HD2 . 16856 1 406 . 1 1 35 35 PHE HE1 H 1 6.880 0.005 . . . . . . 35 F HE1 . 16856 1 407 . 1 1 35 35 PHE HE2 H 1 6.880 0.005 . . . . . . 35 F HE2 . 16856 1 408 . 1 1 35 35 PHE HZ H 1 6.935 0.005 . . . . . . 35 F HZ . 16856 1 409 . 1 1 35 35 PHE C C 13 175.600 0.015 . . . . . . 35 F C . 16856 1 410 . 1 1 35 35 PHE CA C 13 63.288 0.101 . . . . . . 35 F CA . 16856 1 411 . 1 1 35 35 PHE CB C 13 38.673 0.038 . . . . . . 35 F CB . 16856 1 412 . 1 1 35 35 PHE N N 15 123.222 0.071 . . . . . . 35 F N . 16856 1 413 . 1 1 36 36 VAL H H 1 8.766 0.001 . . . . . . 36 V H . 16856 1 414 . 1 1 36 36 VAL HA H 1 4.021 0.002 . . . . . . 36 V HA . 16856 1 415 . 1 1 36 36 VAL HB H 1 2.079 0.001 . . . . . . 36 V HB . 16856 1 416 . 1 1 36 36 VAL HG11 H 1 1.060 0.005 . . . . . . 36 V HG11 . 16856 1 417 . 1 1 36 36 VAL HG12 H 1 1.060 0.005 . . . . . . 36 V HG12 . 16856 1 418 . 1 1 36 36 VAL HG13 H 1 1.060 0.005 . . . . . . 36 V HG13 . 16856 1 419 . 1 1 36 36 VAL HG21 H 1 0.850 0.005 . . . . . . 36 V HG21 . 16856 1 420 . 1 1 36 36 VAL HG22 H 1 0.850 0.005 . . . . . . 36 V HG22 . 16856 1 421 . 1 1 36 36 VAL HG23 H 1 0.850 0.005 . . . . . . 36 V HG23 . 16856 1 422 . 1 1 36 36 VAL C C 13 179.700 0.015 . . . . . . 36 V C . 16856 1 423 . 1 1 36 36 VAL CA C 13 66.187 0.069 . . . . . . 36 V CA . 16856 1 424 . 1 1 36 36 VAL CB C 13 31.166 0.029 . . . . . . 36 V CB . 16856 1 425 . 1 1 36 36 VAL CG1 C 13 21.500 0.015 . . . . . . 36 V CG1 . 16856 1 426 . 1 1 36 36 VAL CG2 C 13 20.300 0.015 . . . . . . 36 V CG2 . 16856 1 427 . 1 1 36 36 VAL N N 15 117.274 0.080 . . . . . . 36 V N . 16856 1 428 . 1 1 37 37 GLU H H 1 9.110 0.001 . . . . . . 37 E H . 16856 1 429 . 1 1 37 37 GLU HA H 1 3.862 0.003 . . . . . . 37 E HA . 16856 1 430 . 1 1 37 37 GLU HB2 H 1 1.870 0.005 . . . . . . 37 E HB2 . 16856 1 431 . 1 1 37 37 GLU HB3 H 1 1.780 0.005 . . . . . . 37 E HB3 . 16856 1 432 . 1 1 37 37 GLU HG2 H 1 2.550 0.005 . . . . . . 37 E HG2 . 16856 1 433 . 1 1 37 37 GLU HG3 H 1 2.260 0.005 . . . . . . 37 E HG3 . 16856 1 434 . 1 1 37 37 GLU C C 13 177.500 0.015 . . . . . . 37 E C . 16856 1 435 . 1 1 37 37 GLU CA C 13 62.030 0.107 . . . . . . 37 E CA . 16856 1 436 . 1 1 37 37 GLU CB C 13 29.400 0.015 . . . . . . 37 E CB . 16856 1 437 . 1 1 37 37 GLU CG C 13 38.046 0.063 . . . . . . 37 E CG . 16856 1 438 . 1 1 37 37 GLU N N 15 116.717 0.016 . . . . . . 37 E N . 16856 1 439 . 1 1 38 38 ASP H H 1 7.558 0.003 . . . . . . 38 D H . 16856 1 440 . 1 1 38 38 ASP HA H 1 5.038 0.005 . . . . . . 38 D HA . 16856 1 441 . 1 1 38 38 ASP HB2 H 1 3.090 0.005 . . . . . . 38 D HB2 . 16856 1 442 . 1 1 38 38 ASP HB3 H 1 2.850 0.005 . . . . . . 38 D HB3 . 16856 1 443 . 1 1 38 38 ASP C C 13 177.000 0.015 . . . . . . 38 D C . 16856 1 444 . 1 1 38 38 ASP CA C 13 56.023 0.015 . . . . . . 38 D CA . 16856 1 445 . 1 1 38 38 ASP CB C 13 41.712 0.060 . . . . . . 38 D CB . 16856 1 446 . 1 1 38 38 ASP N N 15 112.018 0.041 . . . . . . 38 D N . 16856 1 447 . 1 1 39 39 LEU H H 1 7.435 0.003 . . . . . . 39 L H . 16856 1 448 . 1 1 39 39 LEU HA H 1 4.310 0.005 . . . . . . 39 L HA . 16856 1 449 . 1 1 39 39 LEU HB2 H 1 2.260 0.005 . . . . . . 39 L HB2 . 16856 1 450 . 1 1 39 39 LEU HB3 H 1 1.470 0.005 . . . . . . 39 L HB3 . 16856 1 451 . 1 1 39 39 LEU HD11 H 1 0.460 0.005 . . . . . . 39 L HD11 . 16856 1 452 . 1 1 39 39 LEU HD12 H 1 0.460 0.005 . . . . . . 39 L HD12 . 16856 1 453 . 1 1 39 39 LEU HD13 H 1 0.460 0.005 . . . . . . 39 L HD13 . 16856 1 454 . 1 1 39 39 LEU HD21 H 1 0.660 0.005 . . . . . . 39 L HD21 . 16856 1 455 . 1 1 39 39 LEU HD22 H 1 0.660 0.005 . . . . . . 39 L HD22 . 16856 1 456 . 1 1 39 39 LEU HD23 H 1 0.660 0.005 . . . . . . 39 L HD23 . 16856 1 457 . 1 1 39 39 LEU HG H 1 1.300 0.005 . . . . . . 39 L HG . 16856 1 458 . 1 1 39 39 LEU C C 13 175.200 0.015 . . . . . . 39 L C . 16856 1 459 . 1 1 39 39 LEU CA C 13 54.400 0.015 . . . . . . 39 L CA . 16856 1 460 . 1 1 39 39 LEU CB C 13 40.830 0.056 . . . . . . 39 L CB . 16856 1 461 . 1 1 39 39 LEU CD1 C 13 23.500 0.015 . . . . . . 39 L CD1 . 16856 1 462 . 1 1 39 39 LEU CD2 C 13 26.300 0.015 . . . . . . 39 L CD2 . 16856 1 463 . 1 1 39 39 LEU CG C 13 26.500 0.015 . . . . . . 39 L CG . 16856 1 464 . 1 1 39 39 LEU N N 15 115.651 0.064 . . . . . . 39 L N . 16856 1 465 . 1 1 40 40 ASN H H 1 7.398 0.003 . . . . . . 40 N H . 16856 1 466 . 1 1 40 40 ASN HA H 1 4.540 0.005 . . . . . . 40 N HA . 16856 1 467 . 1 1 40 40 ASN HB2 H 1 3.070 0.005 . . . . . . 40 N HB2 . 16856 1 468 . 1 1 40 40 ASN HB3 H 1 2.700 0.005 . . . . . . 40 N HB3 . 16856 1 469 . 1 1 40 40 ASN HD21 H 1 7.460 0.005 . . . . . . 40 N HD21 . 16856 1 470 . 1 1 40 40 ASN HD22 H 1 6.720 0.005 . . . . . . 40 N HD22 . 16856 1 471 . 1 1 40 40 ASN C C 13 173.800 0.015 . . . . . . 40 N C . 16856 1 472 . 1 1 40 40 ASN CA C 13 53.937 0.015 . . . . . . 40 N CA . 16856 1 473 . 1 1 40 40 ASN CB C 13 37.500 0.015 . . . . . . 40 N CB . 16856 1 474 . 1 1 40 40 ASN N N 15 114.905 0.075 . . . . . . 40 N N . 16856 1 475 . 1 1 40 40 ASN ND2 N 15 111.348 0.038 . . . . . . 40 N ND2 . 16856 1 476 . 1 1 41 41 ALA H H 1 8.577 0.002 . . . . . . 41 A H . 16856 1 477 . 1 1 41 41 ALA HA H 1 4.700 0.005 . . . . . . 41 A HA . 16856 1 478 . 1 1 41 41 ALA HB1 H 1 1.281 0.005 . . . . . . 41 A QB . 16856 1 479 . 1 1 41 41 ALA HB2 H 1 1.281 0.005 . . . . . . 41 A QB . 16856 1 480 . 1 1 41 41 ALA HB3 H 1 1.281 0.005 . . . . . . 41 A QB . 16856 1 481 . 1 1 41 41 ALA C C 13 177.200 0.015 . . . . . . 41 A C . 16856 1 482 . 1 1 41 41 ALA CA C 13 51.100 0.015 . . . . . . 41 A CA . 16856 1 483 . 1 1 41 41 ALA CB C 13 20.378 0.080 . . . . . . 41 A CB . 16856 1 484 . 1 1 41 41 ALA N N 15 121.214 0.079 . . . . . . 41 A N . 16856 1 485 . 1 1 42 42 ASP H H 1 9.217 0.002 . . . . . . 42 D H . 16856 1 486 . 1 1 42 42 ASP HA H 1 4.820 0.005 . . . . . . 42 D HA . 16856 1 487 . 1 1 42 42 ASP HB2 H 1 3.020 0.005 . . . . . . 42 D HB2 . 16856 1 488 . 1 1 42 42 ASP HB3 H 1 2.670 0.005 . . . . . . 42 D HB3 . 16856 1 489 . 1 1 42 42 ASP C C 13 177.100 0.015 . . . . . . 42 D C . 16856 1 490 . 1 1 42 42 ASP CA C 13 52.100 0.015 . . . . . . 42 D CA . 16856 1 491 . 1 1 42 42 ASP CB C 13 42.572 0.070 . . . . . . 42 D CB . 16856 1 492 . 1 1 42 42 ASP N N 15 123.288 0.030 . . . . . . 42 D N . 16856 1 493 . 1 1 43 43 SER H H 1 8.285 0.003 . . . . . . 43 S H . 16856 1 494 . 1 1 43 43 SER HA H 1 3.910 0.005 . . . . . . 43 S HA . 16856 1 495 . 1 1 43 43 SER HB2 H 1 3.790 0.005 . . . . . . 43 S HB2 . 16856 1 496 . 1 1 43 43 SER HB3 H 1 3.750 0.005 . . . . . . 43 S HB3 . 16856 1 497 . 1 1 43 43 SER C C 13 176.200 0.015 . . . . . . 43 S C . 16856 1 498 . 1 1 43 43 SER CA C 13 62.000 0.015 . . . . . . 43 S CA . 16856 1 499 . 1 1 43 43 SER CB C 13 62.494 0.007 . . . . . . 43 S CB . 16856 1 500 . 1 1 43 43 SER N N 15 113.813 0.095 . . . . . . 43 S N . 16856 1 501 . 1 1 44 44 LEU H H 1 7.843 0.003 . . . . . . 44 L H . 16856 1 502 . 1 1 44 44 LEU HA H 1 4.159 0.003 . . . . . . 44 L HA . 16856 1 503 . 1 1 44 44 LEU HB2 H 1 1.770 0.005 . . . . . . 44 L HB2 . 16856 1 504 . 1 1 44 44 LEU HB3 H 1 1.630 0.005 . . . . . . 44 L HB3 . 16856 1 505 . 1 1 44 44 LEU HD11 H 1 0.820 0.005 . . . . . . 44 L HD11 . 16856 1 506 . 1 1 44 44 LEU HD12 H 1 0.820 0.005 . . . . . . 44 L HD12 . 16856 1 507 . 1 1 44 44 LEU HD13 H 1 0.820 0.005 . . . . . . 44 L HD13 . 16856 1 508 . 1 1 44 44 LEU HD21 H 1 0.940 0.005 . . . . . . 44 L HD21 . 16856 1 509 . 1 1 44 44 LEU HD22 H 1 0.940 0.005 . . . . . . 44 L HD22 . 16856 1 510 . 1 1 44 44 LEU HD23 H 1 0.940 0.005 . . . . . . 44 L HD23 . 16856 1 511 . 1 1 44 44 LEU HG H 1 1.630 0.005 . . . . . . 44 L HG . 16856 1 512 . 1 1 44 44 LEU C C 13 179.500 0.015 . . . . . . 44 L C . 16856 1 513 . 1 1 44 44 LEU CA C 13 57.652 0.015 . . . . . . 44 L CA . 16856 1 514 . 1 1 44 44 LEU CB C 13 40.750 0.062 . . . . . . 44 L CB . 16856 1 515 . 1 1 44 44 LEU CD1 C 13 23.500 0.015 . . . . . . 44 L CD1 . 16856 1 516 . 1 1 44 44 LEU CD2 C 13 24.300 0.015 . . . . . . 44 L CD2 . 16856 1 517 . 1 1 44 44 LEU CG C 13 26.500 0.015 . . . . . . 44 L CG . 16856 1 518 . 1 1 44 44 LEU N N 15 122.324 0.025 . . . . . . 44 L N . 16856 1 519 . 1 1 45 45 ASP H H 1 7.944 0.004 . . . . . . 45 D H . 16856 1 520 . 1 1 45 45 ASP HA H 1 4.349 0.002 . . . . . . 45 D HA . 16856 1 521 . 1 1 45 45 ASP HB2 H 1 3.000 0.005 . . . . . . 45 D HB2 . 16856 1 522 . 1 1 45 45 ASP HB3 H 1 2.480 0.005 . . . . . . 45 D HB3 . 16856 1 523 . 1 1 45 45 ASP C C 13 179.000 0.015 . . . . . . 45 D C . 16856 1 524 . 1 1 45 45 ASP CA C 13 57.304 0.015 . . . . . . 45 D CA . 16856 1 525 . 1 1 45 45 ASP CB C 13 41.100 0.015 . . . . . . 45 D CB . 16856 1 526 . 1 1 45 45 ASP N N 15 120.025 0.075 . . . . . . 45 D N . 16856 1 527 . 1 1 46 46 ILE H H 1 7.852 0.001 . . . . . . 46 I H . 16856 1 528 . 1 1 46 46 ILE HA H 1 3.373 0.015 . . . . . . 46 I HA . 16856 1 529 . 1 1 46 46 ILE HB H 1 1.740 0.005 . . . . . . 46 I HB . 16856 1 530 . 1 1 46 46 ILE HD11 H 1 0.264 0.008 . . . . . . 46 I QD1 . 16856 1 531 . 1 1 46 46 ILE HD12 H 1 0.264 0.008 . . . . . . 46 I QD1 . 16856 1 532 . 1 1 46 46 ILE HD13 H 1 0.264 0.008 . . . . . . 46 I QD1 . 16856 1 533 . 1 1 46 46 ILE HG12 H 1 1.250 0.005 . . . . . . 46 I HG12 . 16856 1 534 . 1 1 46 46 ILE HG13 H 1 0.570 0.005 . . . . . . 46 I HG13 . 16856 1 535 . 1 1 46 46 ILE HG21 H 1 0.518 0.009 . . . . . . 46 I QG2 . 16856 1 536 . 1 1 46 46 ILE HG22 H 1 0.518 0.009 . . . . . . 46 I QG2 . 16856 1 537 . 1 1 46 46 ILE HG23 H 1 0.518 0.009 . . . . . . 46 I QG2 . 16856 1 538 . 1 1 46 46 ILE C C 13 177.000 0.015 . . . . . . 46 I C . 16856 1 539 . 1 1 46 46 ILE CA C 13 64.084 0.073 . . . . . . 46 I CA . 16856 1 540 . 1 1 46 46 ILE CB C 13 36.610 0.097 . . . . . . 46 I CB . 16856 1 541 . 1 1 46 46 ILE CD1 C 13 11.074 0.029 . . . . . . 46 I CD1 . 16856 1 542 . 1 1 46 46 ILE CG1 C 13 28.096 0.081 . . . . . . 46 I CG1 . 16856 1 543 . 1 1 46 46 ILE CG2 C 13 16.867 0.079 . . . . . . 46 I CG2 . 16856 1 544 . 1 1 46 46 ILE N N 15 120.092 0.096 . . . . . . 46 I N . 16856 1 545 . 1 1 47 47 TYR H H 1 7.844 0.002 . . . . . . 47 Y H . 16856 1 546 . 1 1 47 47 TYR HA H 1 4.050 0.005 . . . . . . 47 Y HA . 16856 1 547 . 1 1 47 47 TYR HB2 H 1 3.130 0.005 . . . . . . 47 Y HB2 . 16856 1 548 . 1 1 47 47 TYR HB3 H 1 3.060 0.005 . . . . . . 47 Y HB3 . 16856 1 549 . 1 1 47 47 TYR HD1 H 1 6.720 0.005 . . . . . . 47 Y HD1 . 16856 1 550 . 1 1 47 47 TYR HD2 H 1 6.720 0.005 . . . . . . 47 Y HD2 . 16856 1 551 . 1 1 47 47 TYR HE1 H 1 7.060 0.005 . . . . . . 47 Y HE1 . 16856 1 552 . 1 1 47 47 TYR HE2 H 1 7.060 0.005 . . . . . . 47 Y HE2 . 16856 1 553 . 1 1 47 47 TYR C C 13 178.600 0.015 . . . . . . 47 Y C . 16856 1 554 . 1 1 47 47 TYR CA C 13 61.500 0.015 . . . . . . 47 Y CA . 16856 1 555 . 1 1 47 47 TYR CB C 13 36.785 0.015 . . . . . . 47 Y CB . 16856 1 556 . 1 1 47 47 TYR N N 15 119.475 0.128 . . . . . . 47 Y N . 16856 1 557 . 1 1 48 48 GLU H H 1 7.975 0.005 . . . . . . 48 E H . 16856 1 558 . 1 1 48 48 GLU HA H 1 4.100 0.005 . . . . . . 48 E HA . 16856 1 559 . 1 1 48 48 GLU HB2 H 1 2.120 0.005 . . . . . . 48 E HB2 . 16856 1 560 . 1 1 48 48 GLU HB3 H 1 2.060 0.005 . . . . . . 48 E HB3 . 16856 1 561 . 1 1 48 48 GLU HG2 H 1 2.470 0.005 . . . . . . 48 E HG2 . 16856 1 562 . 1 1 48 48 GLU HG3 H 1 2.340 0.005 . . . . . . 48 E HG3 . 16856 1 563 . 1 1 48 48 GLU C C 13 178.800 0.015 . . . . . . 48 E C . 16856 1 564 . 1 1 48 48 GLU CA C 13 59.195 0.015 . . . . . . 48 E CA . 16856 1 565 . 1 1 48 48 GLU CB C 13 29.151 0.015 . . . . . . 48 E CB . 16856 1 566 . 1 1 48 48 GLU CG C 13 36.162 0.114 . . . . . . 48 E CG . 16856 1 567 . 1 1 48 48 GLU N N 15 124.334 0.015 . . . . . . 48 E N . 16856 1 568 . 1 1 49 49 LEU H H 1 8.106 0.005 . . . . . . 49 L H . 16856 1 569 . 1 1 49 49 LEU HA H 1 4.020 0.005 . . . . . . 49 L HA . 16856 1 570 . 1 1 49 49 LEU HB2 H 1 1.860 0.005 . . . . . . 49 L HB2 . 16856 1 571 . 1 1 49 49 LEU HB3 H 1 1.860 0.005 . . . . . . 49 L HB3 . 16856 1 572 . 1 1 49 49 LEU HG H 1 2.036 0.005 . . . . . . 49 L HG . 16856 1 573 . 1 1 49 49 LEU C C 13 178.400 0.015 . . . . . . 49 L C . 16856 1 574 . 1 1 49 49 LEU CA C 13 57.700 0.015 . . . . . . 49 L CA . 16856 1 575 . 1 1 49 49 LEU CB C 13 41.114 0.012 . . . . . . 49 L CB . 16856 1 576 . 1 1 49 49 LEU CG C 13 27.152 0.015 . . . . . . 49 L CG . 16856 1 577 . 1 1 49 49 LEU N N 15 120.201 0.031 . . . . . . 49 L N . 16856 1 578 . 1 1 50 50 LEU H H 1 8.279 0.001 . . . . . . 50 L H . 16856 1 579 . 1 1 50 50 LEU HA H 1 3.842 0.004 . . . . . . 50 L HA . 16856 1 580 . 1 1 50 50 LEU HB2 H 1 1.850 0.005 . . . . . . 50 L HB2 . 16856 1 581 . 1 1 50 50 LEU HB3 H 1 1.410 0.005 . . . . . . 50 L HB3 . 16856 1 582 . 1 1 50 50 LEU HD11 H 1 0.720 0.005 . . . . . . 50 L HD11 . 16856 1 583 . 1 1 50 50 LEU HD12 H 1 0.720 0.005 . . . . . . 50 L HD12 . 16856 1 584 . 1 1 50 50 LEU HD13 H 1 0.720 0.005 . . . . . . 50 L HD13 . 16856 1 585 . 1 1 50 50 LEU HD21 H 1 0.680 0.005 . . . . . . 50 L HD21 . 16856 1 586 . 1 1 50 50 LEU HD22 H 1 0.680 0.005 . . . . . . 50 L HD22 . 16856 1 587 . 1 1 50 50 LEU HD23 H 1 0.680 0.005 . . . . . . 50 L HD23 . 16856 1 588 . 1 1 50 50 LEU HG H 1 2.006 0.014 . . . . . . 50 L HG . 16856 1 589 . 1 1 50 50 LEU C C 13 179.300 0.015 . . . . . . 50 L C . 16856 1 590 . 1 1 50 50 LEU CA C 13 58.613 0.105 . . . . . . 50 L CA . 16856 1 591 . 1 1 50 50 LEU CB C 13 40.311 0.084 . . . . . . 50 L CB . 16856 1 592 . 1 1 50 50 LEU CD1 C 13 25.800 0.015 . . . . . . 50 L CD1 . 16856 1 593 . 1 1 50 50 LEU CD2 C 13 22.000 0.015 . . . . . . 50 L CD2 . 16856 1 594 . 1 1 50 50 LEU CG C 13 27.168 0.100 . . . . . . 50 L CG . 16856 1 595 . 1 1 50 50 LEU N N 15 117.814 0.090 . . . . . . 50 L N . 16856 1 596 . 1 1 51 51 TYR H H 1 7.514 0.002 . . . . . . 51 Y H . 16856 1 597 . 1 1 51 51 TYR HA H 1 4.381 0.005 . . . . . . 51 Y HA . 16856 1 598 . 1 1 51 51 TYR HB2 H 1 3.150 0.005 . . . . . . 51 Y HB2 . 16856 1 599 . 1 1 51 51 TYR HB3 H 1 3.070 0.005 . . . . . . 51 Y HB3 . 16856 1 600 . 1 1 51 51 TYR HD1 H 1 6.760 0.005 . . . . . . 51 Y HD1 . 16856 1 601 . 1 1 51 51 TYR HD2 H 1 6.760 0.005 . . . . . . 51 Y HD2 . 16856 1 602 . 1 1 51 51 TYR HE1 H 1 7.140 0.005 . . . . . . 51 Y HE1 . 16856 1 603 . 1 1 51 51 TYR HE2 H 1 7.140 0.005 . . . . . . 51 Y HE2 . 16856 1 604 . 1 1 51 51 TYR C C 13 178.600 0.015 . . . . . . 51 Y C . 16856 1 605 . 1 1 51 51 TYR CA C 13 60.983 0.015 . . . . . . 51 Y CA . 16856 1 606 . 1 1 51 51 TYR CB C 13 37.476 0.078 . . . . . . 51 Y CB . 16856 1 607 . 1 1 51 51 TYR N N 15 118.727 0.054 . . . . . . 51 Y N . 16856 1 608 . 1 1 52 52 LEU H H 1 7.860 0.005 . . . . . . 52 L H . 16856 1 609 . 1 1 52 52 LEU HA H 1 4.010 0.005 . . . . . . 52 L HA . 16856 1 610 . 1 1 52 52 LEU HB2 H 1 2.070 0.005 . . . . . . 52 L HB2 . 16856 1 611 . 1 1 52 52 LEU HB3 H 1 1.360 0.005 . . . . . . 52 L HB3 . 16856 1 612 . 1 1 52 52 LEU HD11 H 1 0.870 0.005 . . . . . . 52 L HD11 . 16856 1 613 . 1 1 52 52 LEU HD12 H 1 0.870 0.005 . . . . . . 52 L HD12 . 16856 1 614 . 1 1 52 52 LEU HD13 H 1 0.870 0.005 . . . . . . 52 L HD13 . 16856 1 615 . 1 1 52 52 LEU HD21 H 1 0.900 0.005 . . . . . . 52 L HD21 . 16856 1 616 . 1 1 52 52 LEU HD22 H 1 0.900 0.005 . . . . . . 52 L HD22 . 16856 1 617 . 1 1 52 52 LEU HD23 H 1 0.900 0.005 . . . . . . 52 L HD23 . 16856 1 618 . 1 1 52 52 LEU HG H 1 1.904 0.008 . . . . . . 52 L HG . 16856 1 619 . 1 1 52 52 LEU C C 13 181.300 0.015 . . . . . . 52 L C . 16856 1 620 . 1 1 52 52 LEU CA C 13 57.600 0.015 . . . . . . 52 L CA . 16856 1 621 . 1 1 52 52 LEU CB C 13 41.971 0.032 . . . . . . 52 L CB . 16856 1 622 . 1 1 52 52 LEU CD1 C 13 22.500 0.015 . . . . . . 52 L CD1 . 16856 1 623 . 1 1 52 52 LEU CD2 C 13 25.500 0.015 . . . . . . 52 L CD2 . 16856 1 624 . 1 1 52 52 LEU CG C 13 27.317 0.013 . . . . . . 52 L CG . 16856 1 625 . 1 1 52 52 LEU N N 15 120.200 0.015 . . . . . . 52 L N . 16856 1 626 . 1 1 53 53 LEU H H 1 7.845 0.005 . . . . . . 53 L H . 16856 1 627 . 1 1 53 53 LEU HA H 1 4.168 0.022 . . . . . . 53 L HA . 16856 1 628 . 1 1 53 53 LEU HB2 H 1 2.200 0.005 . . . . . . 53 L HB2 . 16856 1 629 . 1 1 53 53 LEU HB3 H 1 1.360 0.005 . . . . . . 53 L HB3 . 16856 1 630 . 1 1 53 53 LEU HD11 H 1 0.950 0.005 . . . . . . 53 L HD11 . 16856 1 631 . 1 1 53 53 LEU HD12 H 1 0.950 0.005 . . . . . . 53 L HD12 . 16856 1 632 . 1 1 53 53 LEU HD13 H 1 0.950 0.005 . . . . . . 53 L HD13 . 16856 1 633 . 1 1 53 53 LEU HD21 H 1 0.780 0.005 . . . . . . 53 L HD21 . 16856 1 634 . 1 1 53 53 LEU HD22 H 1 0.780 0.005 . . . . . . 53 L HD22 . 16856 1 635 . 1 1 53 53 LEU HD23 H 1 0.780 0.005 . . . . . . 53 L HD23 . 16856 1 636 . 1 1 53 53 LEU HG H 1 2.063 0.002 . . . . . . 53 L HG . 16856 1 637 . 1 1 53 53 LEU C C 13 178.800 0.015 . . . . . . 53 L C . 16856 1 638 . 1 1 53 53 LEU CA C 13 57.943 0.015 . . . . . . 53 L CA . 16856 1 639 . 1 1 53 53 LEU CB C 13 41.906 0.047 . . . . . . 53 L CB . 16856 1 640 . 1 1 53 53 LEU CD1 C 13 26.800 0.015 . . . . . . 53 L CD1 . 16856 1 641 . 1 1 53 53 LEU CD2 C 13 24.300 0.015 . . . . . . 53 L CD2 . 16856 1 642 . 1 1 53 53 LEU CG C 13 26.439 0.029 . . . . . . 53 L CG . 16856 1 643 . 1 1 53 53 LEU N N 15 120.577 0.085 . . . . . . 53 L N . 16856 1 644 . 1 1 54 54 GLU H H 1 8.411 0.001 . . . . . . 54 E H . 16856 1 645 . 1 1 54 54 GLU HA H 1 3.963 0.001 . . . . . . 54 E HA . 16856 1 646 . 1 1 54 54 GLU HB2 H 1 2.300 0.005 . . . . . . 54 E HB2 . 16856 1 647 . 1 1 54 54 GLU HB3 H 1 2.300 0.005 . . . . . . 54 E HB3 . 16856 1 648 . 1 1 54 54 GLU HG2 H 1 2.630 0.005 . . . . . . 54 E HG2 . 16856 1 649 . 1 1 54 54 GLU HG3 H 1 2.210 0.005 . . . . . . 54 E HG3 . 16856 1 650 . 1 1 54 54 GLU C C 13 179.500 0.015 . . . . . . 54 E C . 16856 1 651 . 1 1 54 54 GLU CA C 13 59.942 0.087 . . . . . . 54 E CA . 16856 1 652 . 1 1 54 54 GLU CB C 13 29.435 0.104 . . . . . . 54 E CB . 16856 1 653 . 1 1 54 54 GLU CG C 13 36.990 0.099 . . . . . . 54 E CG . 16856 1 654 . 1 1 54 54 GLU N N 15 121.797 0.031 . . . . . . 54 E N . 16856 1 655 . 1 1 55 55 GLU H H 1 7.541 0.001 . . . . . . 55 E H . 16856 1 656 . 1 1 55 55 GLU HA H 1 4.010 0.005 . . . . . . 55 E HA . 16856 1 657 . 1 1 55 55 GLU HB2 H 1 1.950 0.005 . . . . . . 55 E HB2 . 16856 1 658 . 1 1 55 55 GLU HB3 H 1 1.950 0.005 . . . . . . 55 E HB3 . 16856 1 659 . 1 1 55 55 GLU HG2 H 1 2.150 0.005 . . . . . . 55 E HG2 . 16856 1 660 . 1 1 55 55 GLU HG3 H 1 2.030 0.005 . . . . . . 55 E HG3 . 16856 1 661 . 1 1 55 55 GLU C C 13 178.700 0.015 . . . . . . 55 E C . 16856 1 662 . 1 1 55 55 GLU CA C 13 58.500 0.015 . . . . . . 55 E CA . 16856 1 663 . 1 1 55 55 GLU CB C 13 29.800 0.015 . . . . . . 55 E CB . 16856 1 664 . 1 1 55 55 GLU CG C 13 35.884 0.015 . . . . . . 55 E CG . 16856 1 665 . 1 1 55 55 GLU N N 15 117.157 0.018 . . . . . . 55 E N . 16856 1 666 . 1 1 56 56 ALA H H 1 7.821 0.003 . . . . . . 56 A H . 16856 1 667 . 1 1 56 56 ALA HA H 1 3.948 0.003 . . . . . . 56 A HA . 16856 1 668 . 1 1 56 56 ALA HB1 H 1 1.025 0.005 . . . . . . 56 A QB . 16856 1 669 . 1 1 56 56 ALA HB2 H 1 1.025 0.005 . . . . . . 56 A QB . 16856 1 670 . 1 1 56 56 ALA HB3 H 1 1.025 0.005 . . . . . . 56 A QB . 16856 1 671 . 1 1 56 56 ALA C C 13 179.100 0.015 . . . . . . 56 A C . 16856 1 672 . 1 1 56 56 ALA CA C 13 54.347 0.049 . . . . . . 56 A CA . 16856 1 673 . 1 1 56 56 ALA CB C 13 19.382 0.085 . . . . . . 56 A CB . 16856 1 674 . 1 1 56 56 ALA N N 15 120.038 0.102 . . . . . . 56 A N . 16856 1 675 . 1 1 57 57 PHE H H 1 8.048 0.003 . . . . . . 57 F H . 16856 1 676 . 1 1 57 57 PHE HA H 1 4.594 0.003 . . . . . . 57 F HA . 16856 1 677 . 1 1 57 57 PHE HB2 H 1 3.320 0.005 . . . . . . 57 F HB2 . 16856 1 678 . 1 1 57 57 PHE HB3 H 1 2.740 0.005 . . . . . . 57 F HB3 . 16856 1 679 . 1 1 57 57 PHE HD1 H 1 7.140 0.005 . . . . . . 57 F HD1 . 16856 1 680 . 1 1 57 57 PHE HD2 H 1 7.140 0.005 . . . . . . 57 F HD2 . 16856 1 681 . 1 1 57 57 PHE HE1 H 1 7.250 0.005 . . . . . . 57 F HE1 . 16856 1 682 . 1 1 57 57 PHE HE2 H 1 7.250 0.005 . . . . . . 57 F HE2 . 16856 1 683 . 1 1 57 57 PHE HZ H 1 7.430 0.005 . . . . . . 57 F HZ . 16856 1 684 . 1 1 57 57 PHE C C 13 174.300 0.015 . . . . . . 57 F C . 16856 1 685 . 1 1 57 57 PHE CA C 13 57.844 0.071 . . . . . . 57 F CA . 16856 1 686 . 1 1 57 57 PHE CB C 13 38.740 0.037 . . . . . . 57 F CB . 16856 1 687 . 1 1 57 57 PHE N N 15 112.274 0.024 . . . . . . 57 F N . 16856 1 688 . 1 1 58 58 ASP H H 1 7.764 0.003 . . . . . . 58 D H . 16856 1 689 . 1 1 58 58 ASP HA H 1 4.350 0.005 . . . . . . 58 D HA . 16856 1 690 . 1 1 58 58 ASP HB2 H 1 2.970 0.005 . . . . . . 58 D HB2 . 16856 1 691 . 1 1 58 58 ASP HB3 H 1 2.490 0.005 . . . . . . 58 D HB3 . 16856 1 692 . 1 1 58 58 ASP C C 13 174.300 0.015 . . . . . . 58 D C . 16856 1 693 . 1 1 58 58 ASP CA C 13 55.300 0.015 . . . . . . 58 D CA . 16856 1 694 . 1 1 58 58 ASP CB C 13 39.461 0.106 . . . . . . 58 D CB . 16856 1 695 . 1 1 58 58 ASP N N 15 120.531 0.026 . . . . . . 58 D N . 16856 1 696 . 1 1 59 59 ASP H H 1 7.956 0.001 . . . . . . 59 D H . 16856 1 697 . 1 1 59 59 ASP HA H 1 4.840 0.005 . . . . . . 59 D HA . 16856 1 698 . 1 1 59 59 ASP HB2 H 1 2.380 0.005 . . . . . . 59 D HB2 . 16856 1 699 . 1 1 59 59 ASP HB3 H 1 2.380 0.005 . . . . . . 59 D HB3 . 16856 1 700 . 1 1 59 59 ASP C C 13 174.600 0.015 . . . . . . 59 D C . 16856 1 701 . 1 1 59 59 ASP CA C 13 53.000 0.015 . . . . . . 59 D CA . 16856 1 702 . 1 1 59 59 ASP CB C 13 44.450 0.030 . . . . . . 59 D CB . 16856 1 703 . 1 1 59 59 ASP N N 15 117.708 0.022 . . . . . . 59 D N . 16856 1 704 . 1 1 60 60 LYS H H 1 8.685 0.001 . . . . . . 60 K H . 16856 1 705 . 1 1 60 60 LYS HA H 1 4.407 0.005 . . . . . . 60 K HA . 16856 1 706 . 1 1 60 60 LYS HB2 H 1 1.650 0.005 . . . . . . 60 K HB2 . 16856 1 707 . 1 1 60 60 LYS HB3 H 1 1.650 0.005 . . . . . . 60 K HB3 . 16856 1 708 . 1 1 60 60 LYS HE2 H 1 2.920 0.005 . . . . . . 60 K HE2 . 16856 1 709 . 1 1 60 60 LYS HE3 H 1 2.920 0.005 . . . . . . 60 K HE3 . 16856 1 710 . 1 1 60 60 LYS HG2 H 1 1.290 0.005 . . . . . . 60 K HG2 . 16856 1 711 . 1 1 60 60 LYS HG3 H 1 1.290 0.005 . . . . . . 60 K HG3 . 16856 1 712 . 1 1 60 60 LYS C C 13 176.100 0.015 . . . . . . 60 K C . 16856 1 713 . 1 1 60 60 LYS CA C 13 54.640 0.062 . . . . . . 60 K CA . 16856 1 714 . 1 1 60 60 LYS CB C 13 33.474 0.067 . . . . . . 60 K CB . 16856 1 715 . 1 1 60 60 LYS CG C 13 24.480 0.089 . . . . . . 60 K CG . 16856 1 716 . 1 1 60 60 LYS N N 15 121.706 0.032 . . . . . . 60 K N . 16856 1 717 . 1 1 61 61 ILE H H 1 9.707 0.002 . . . . . . 61 I H . 16856 1 718 . 1 1 61 61 ILE HA H 1 4.322 0.003 . . . . . . 61 I HA . 16856 1 719 . 1 1 61 61 ILE HB H 1 1.761 0.005 . . . . . . 61 I HB . 16856 1 720 . 1 1 61 61 ILE HD11 H 1 0.852 0.008 . . . . . . 61 I QD1 . 16856 1 721 . 1 1 61 61 ILE HD12 H 1 0.852 0.008 . . . . . . 61 I QD1 . 16856 1 722 . 1 1 61 61 ILE HD13 H 1 0.852 0.008 . . . . . . 61 I QD1 . 16856 1 723 . 1 1 61 61 ILE HG12 H 1 1.020 0.005 . . . . . . 61 I HG12 . 16856 1 724 . 1 1 61 61 ILE HG13 H 1 1.700 0.005 . . . . . . 61 I HG13 . 16856 1 725 . 1 1 61 61 ILE HG21 H 1 0.510 0.005 . . . . . . 61 I HG21 . 16856 1 726 . 1 1 61 61 ILE HG22 H 1 0.510 0.005 . . . . . . 61 I HG22 . 16856 1 727 . 1 1 61 61 ILE HG23 H 1 0.510 0.005 . . . . . . 61 I HG23 . 16856 1 728 . 1 1 61 61 ILE CA C 13 58.872 0.003 . . . . . . 61 I CA . 16856 1 729 . 1 1 61 61 ILE CB C 13 38.601 0.008 . . . . . . 61 I CB . 16856 1 730 . 1 1 61 61 ILE CD1 C 13 13.679 0.066 . . . . . . 61 I CD1 . 16856 1 731 . 1 1 61 61 ILE CG1 C 13 27.530 0.060 . . . . . . 61 I CG1 . 16856 1 732 . 1 1 61 61 ILE CG2 C 13 17.300 0.015 . . . . . . 61 I CG2 . 16856 1 733 . 1 1 61 61 ILE N N 15 128.039 0.022 . . . . . . 61 I N . 16856 1 734 . 1 1 62 62 PRO HA H 1 4.341 0.014 . . . . . . 62 P HA . 16856 1 735 . 1 1 62 62 PRO HB2 H 1 2.390 0.005 . . . . . . 62 P HB2 . 16856 1 736 . 1 1 62 62 PRO HB3 H 1 1.940 0.005 . . . . . . 62 P HB3 . 16856 1 737 . 1 1 62 62 PRO HD2 H 1 3.440 0.005 . . . . . . 62 P HD2 . 16856 1 738 . 1 1 62 62 PRO HD3 H 1 4.130 0.005 . . . . . . 62 P HD3 . 16856 1 739 . 1 1 62 62 PRO HG2 H 1 2.130 0.005 . . . . . . 62 P HG2 . 16856 1 740 . 1 1 62 62 PRO HG3 H 1 2.010 0.005 . . . . . . 62 P HG3 . 16856 1 741 . 1 1 62 62 PRO C C 13 177.600 0.015 . . . . . . 62 P C . 16856 1 742 . 1 1 62 62 PRO CA C 13 62.795 0.049 . . . . . . 62 P CA . 16856 1 743 . 1 1 62 62 PRO CB C 13 32.666 0.050 . . . . . . 62 P CB . 16856 1 744 . 1 1 62 62 PRO CD C 13 51.413 0.040 . . . . . . 62 P CD . 16856 1 745 . 1 1 62 62 PRO CG C 13 27.898 0.054 . . . . . . 62 P CG . 16856 1 746 . 1 1 63 63 GLU H H 1 8.846 0.002 . . . . . . 63 E H . 16856 1 747 . 1 1 63 63 GLU HA H 1 3.715 0.005 . . . . . . 63 E HA . 16856 1 748 . 1 1 63 63 GLU HB2 H 1 1.950 0.005 . . . . . . 63 E HB2 . 16856 1 749 . 1 1 63 63 GLU HB3 H 1 1.890 0.005 . . . . . . 63 E HB3 . 16856 1 750 . 1 1 63 63 GLU HG2 H 1 1.830 0.005 . . . . . . 63 E HG2 . 16856 1 751 . 1 1 63 63 GLU HG3 H 1 1.770 0.005 . . . . . . 63 E HG3 . 16856 1 752 . 1 1 63 63 GLU C C 13 177.400 0.015 . . . . . . 63 E C . 16856 1 753 . 1 1 63 63 GLU CA C 13 59.571 0.015 . . . . . . 63 E CA . 16856 1 754 . 1 1 63 63 GLU CB C 13 29.623 0.054 . . . . . . 63 E CB . 16856 1 755 . 1 1 63 63 GLU CG C 13 32.574 0.022 . . . . . . 63 E CG . 16856 1 756 . 1 1 63 63 GLU N N 15 124.109 0.035 . . . . . . 63 E N . 16856 1 757 . 1 1 64 64 ASN H H 1 8.477 0.005 . . . . . . 64 N H . 16856 1 758 . 1 1 64 64 ASN HA H 1 4.288 0.005 . . . . . . 64 N HA . 16856 1 759 . 1 1 64 64 ASN HB2 H 1 2.710 0.005 . . . . . . 64 N HB2 . 16856 1 760 . 1 1 64 64 ASN HB3 H 1 2.690 0.005 . . . . . . 64 N HB3 . 16856 1 761 . 1 1 64 64 ASN HD21 H 1 7.610 0.005 . . . . . . 64 N HD21 . 16856 1 762 . 1 1 64 64 ASN HD22 H 1 6.870 0.005 . . . . . . 64 N HD22 . 16856 1 763 . 1 1 64 64 ASN C C 13 176.900 0.015 . . . . . . 64 N C . 16856 1 764 . 1 1 64 64 ASN CA C 13 55.457 0.015 . . . . . . 64 N CA . 16856 1 765 . 1 1 64 64 ASN CB C 13 37.131 0.015 . . . . . . 64 N CB . 16856 1 766 . 1 1 64 64 ASN N N 15 114.241 0.020 . . . . . . 64 N N . 16856 1 767 . 1 1 64 64 ASN ND2 N 15 113.761 0.075 . . . . . . 64 N ND2 . 16856 1 768 . 1 1 65 65 GLU H H 1 7.200 0.002 . . . . . . 65 E H . 16856 1 769 . 1 1 65 65 GLU HA H 1 3.981 0.012 . . . . . . 65 E HA . 16856 1 770 . 1 1 65 65 GLU HB2 H 1 1.610 0.005 . . . . . . 65 E HB2 . 16856 1 771 . 1 1 65 65 GLU HB3 H 1 1.420 0.005 . . . . . . 65 E HB3 . 16856 1 772 . 1 1 65 65 GLU HG2 H 1 2.130 0.005 . . . . . . 65 E HG2 . 16856 1 773 . 1 1 65 65 GLU HG3 H 1 2.130 0.005 . . . . . . 65 E HG3 . 16856 1 774 . 1 1 65 65 GLU C C 13 177.600 0.015 . . . . . . 65 E C . 16856 1 775 . 1 1 65 65 GLU CA C 13 57.404 0.025 . . . . . . 65 E CA . 16856 1 776 . 1 1 65 65 GLU CB C 13 28.634 0.015 . . . . . . 65 E CB . 16856 1 777 . 1 1 65 65 GLU CG C 13 35.962 0.036 . . . . . . 65 E CG . 16856 1 778 . 1 1 65 65 GLU N N 15 118.487 0.038 . . . . . . 65 E N . 16856 1 779 . 1 1 66 66 ALA H H 1 7.462 0.002 . . . . . . 66 A H . 16856 1 780 . 1 1 66 66 ALA HA H 1 2.576 0.009 . . . . . . 66 A HA . 16856 1 781 . 1 1 66 66 ALA HB1 H 1 0.972 0.001 . . . . . . 66 A QB . 16856 1 782 . 1 1 66 66 ALA HB2 H 1 0.972 0.001 . . . . . . 66 A QB . 16856 1 783 . 1 1 66 66 ALA HB3 H 1 0.972 0.001 . . . . . . 66 A QB . 16856 1 784 . 1 1 66 66 ALA C C 13 178.300 0.015 . . . . . . 66 A C . 16856 1 785 . 1 1 66 66 ALA CA C 13 53.017 0.045 . . . . . . 66 A CA . 16856 1 786 . 1 1 66 66 ALA CB C 13 18.504 0.059 . . . . . . 66 A CB . 16856 1 787 . 1 1 66 66 ALA N N 15 120.976 0.034 . . . . . . 66 A N . 16856 1 788 . 1 1 67 67 ASN H H 1 7.563 0.001 . . . . . . 67 N H . 16856 1 789 . 1 1 67 67 ASN HA H 1 4.300 0.005 . . . . . . 67 N HA . 16856 1 790 . 1 1 67 67 ASN HB2 H 1 2.660 0.005 . . . . . . 67 N HB2 . 16856 1 791 . 1 1 67 67 ASN HB3 H 1 2.640 0.005 . . . . . . 67 N HB3 . 16856 1 792 . 1 1 67 67 ASN HD21 H 1 7.490 0.005 . . . . . . 67 N HD21 . 16856 1 793 . 1 1 67 67 ASN HD22 H 1 6.870 0.005 . . . . . . 67 N HD22 . 16856 1 794 . 1 1 67 67 ASN C C 13 175.500 0.015 . . . . . . 67 N C . 16856 1 795 . 1 1 67 67 ASN CA C 13 54.400 0.015 . . . . . . 67 N CA . 16856 1 796 . 1 1 67 67 ASN CB C 13 38.392 0.015 . . . . . . 67 N CB . 16856 1 797 . 1 1 67 67 ASN N N 15 114.119 0.020 . . . . . . 67 N N . 16856 1 798 . 1 1 67 67 ASN ND2 N 15 112.360 0.116 . . . . . . 67 N ND2 . 16856 1 799 . 1 1 68 68 GLU H H 1 7.104 0.003 . . . . . . 68 E H . 16856 1 800 . 1 1 68 68 GLU HA H 1 4.320 0.005 . . . . . . 68 E HA . 16856 1 801 . 1 1 68 68 GLU HB2 H 1 2.190 0.005 . . . . . . 68 E HB2 . 16856 1 802 . 1 1 68 68 GLU HB3 H 1 1.770 0.005 . . . . . . 68 E HB3 . 16856 1 803 . 1 1 68 68 GLU HG2 H 1 2.260 0.005 . . . . . . 68 E HG2 . 16856 1 804 . 1 1 68 68 GLU HG3 H 1 2.070 0.005 . . . . . . 68 E HG3 . 16856 1 805 . 1 1 68 68 GLU C C 13 177.000 0.015 . . . . . . 68 E C . 16856 1 806 . 1 1 68 68 GLU CA C 13 55.400 0.015 . . . . . . 68 E CA . 16856 1 807 . 1 1 68 68 GLU CB C 13 29.784 0.059 . . . . . . 68 E CB . 16856 1 808 . 1 1 68 68 GLU CG C 13 35.760 0.080 . . . . . . 68 E CG . 16856 1 809 . 1 1 68 68 GLU N N 15 115.551 0.010 . . . . . . 68 E N . 16856 1 810 . 1 1 69 69 PHE H H 1 7.279 0.001 . . . . . . 69 F H . 16856 1 811 . 1 1 69 69 PHE HA H 1 4.812 0.005 . . . . . . 69 F HA . 16856 1 812 . 1 1 69 69 PHE HB2 H 1 3.000 0.005 . . . . . . 69 F HB2 . 16856 1 813 . 1 1 69 69 PHE HB3 H 1 3.160 0.005 . . . . . . 69 F HB3 . 16856 1 814 . 1 1 69 69 PHE HD1 H 1 6.138 0.005 . . . . . . 69 F QD . 16856 1 815 . 1 1 69 69 PHE HD2 H 1 6.138 0.005 . . . . . . 69 F QD . 16856 1 816 . 1 1 69 69 PHE HE1 H 1 6.880 0.005 . . . . . . 69 F HE1 . 16856 1 817 . 1 1 69 69 PHE HE2 H 1 6.880 0.005 . . . . . . 69 F HE2 . 16856 1 818 . 1 1 69 69 PHE HZ H 1 6.927 0.006 . . . . . . 69 F HZ . 16856 1 819 . 1 1 69 69 PHE C C 13 175.300 0.015 . . . . . . 69 F C . 16856 1 820 . 1 1 69 69 PHE CA C 13 55.393 0.015 . . . . . . 69 F CA . 16856 1 821 . 1 1 69 69 PHE CB C 13 37.522 0.027 . . . . . . 69 F CB . 16856 1 822 . 1 1 69 69 PHE N N 15 118.859 0.015 . . . . . . 69 F N . 16856 1 823 . 1 1 70 70 GLU H H 1 9.771 0.002 . . . . . . 70 E H . 16856 1 824 . 1 1 70 70 GLU HA H 1 4.708 0.005 . . . . . . 70 E HA . 16856 1 825 . 1 1 70 70 GLU HB2 H 1 2.230 0.005 . . . . . . 70 E HB2 . 16856 1 826 . 1 1 70 70 GLU HB3 H 1 2.230 0.005 . . . . . . 70 E HB3 . 16856 1 827 . 1 1 70 70 GLU HG2 H 1 2.450 0.005 . . . . . . 70 E HG2 . 16856 1 828 . 1 1 70 70 GLU HG3 H 1 2.330 0.005 . . . . . . 70 E HG3 . 16856 1 829 . 1 1 70 70 GLU C C 13 178.200 0.015 . . . . . . 70 E C . 16856 1 830 . 1 1 70 70 GLU CA C 13 57.811 0.015 . . . . . . 70 E CA . 16856 1 831 . 1 1 70 70 GLU CB C 13 32.800 0.015 . . . . . . 70 E CB . 16856 1 832 . 1 1 70 70 GLU CG C 13 36.682 0.084 . . . . . . 70 E CG . 16856 1 833 . 1 1 70 70 GLU N N 15 123.462 0.014 . . . . . . 70 E N . 16856 1 834 . 1 1 71 71 THR H H 1 8.651 0.003 . . . . . . 71 T H . 16856 1 835 . 1 1 71 71 THR HA H 1 5.202 0.010 . . . . . . 71 T HA . 16856 1 836 . 1 1 71 71 THR HB H 1 4.303 0.002 . . . . . . 71 T HB . 16856 1 837 . 1 1 71 71 THR HG21 H 1 1.064 0.012 . . . . . . 71 T QG2 . 16856 1 838 . 1 1 71 71 THR HG22 H 1 1.064 0.012 . . . . . . 71 T QG2 . 16856 1 839 . 1 1 71 71 THR HG23 H 1 1.064 0.012 . . . . . . 71 T QG2 . 16856 1 840 . 1 1 71 71 THR C C 13 175.500 0.015 . . . . . . 71 T C . 16856 1 841 . 1 1 71 71 THR CA C 13 58.368 0.071 . . . . . . 71 T CA . 16856 1 842 . 1 1 71 71 THR CB C 13 73.559 0.015 . . . . . . 71 T CB . 16856 1 843 . 1 1 71 71 THR CG2 C 13 21.893 0.075 . . . . . . 71 T CG2 . 16856 1 844 . 1 1 71 71 THR N N 15 111.192 0.109 . . . . . . 71 T N . 16856 1 845 . 1 1 72 72 VAL H H 1 7.889 0.001 . . . . . . 72 V H . 16856 1 846 . 1 1 72 72 VAL HA H 1 3.237 0.009 . . . . . . 72 V HA . 16856 1 847 . 1 1 72 72 VAL HB H 1 2.288 0.002 . . . . . . 72 V HB . 16856 1 848 . 1 1 72 72 VAL HG11 H 1 0.600 0.005 . . . . . . 72 V HG11 . 16856 1 849 . 1 1 72 72 VAL HG12 H 1 0.600 0.005 . . . . . . 72 V HG12 . 16856 1 850 . 1 1 72 72 VAL HG13 H 1 0.600 0.005 . . . . . . 72 V HG13 . 16856 1 851 . 1 1 72 72 VAL HG21 H 1 0.690 0.005 . . . . . . 72 V HG21 . 16856 1 852 . 1 1 72 72 VAL HG22 H 1 0.690 0.005 . . . . . . 72 V HG22 . 16856 1 853 . 1 1 72 72 VAL HG23 H 1 0.690 0.005 . . . . . . 72 V HG23 . 16856 1 854 . 1 1 72 72 VAL C C 13 178.400 0.015 . . . . . . 72 V C . 16856 1 855 . 1 1 72 72 VAL CA C 13 66.779 0.080 . . . . . . 72 V CA . 16856 1 856 . 1 1 72 72 VAL CB C 13 31.342 0.056 . . . . . . 72 V CB . 16856 1 857 . 1 1 72 72 VAL CG1 C 13 21.500 0.015 . . . . . . 72 V CG1 . 16856 1 858 . 1 1 72 72 VAL CG2 C 13 23.800 0.015 . . . . . . 72 V CG2 . 16856 1 859 . 1 1 72 72 VAL N N 15 119.910 0.087 . . . . . . 72 V N . 16856 1 860 . 1 1 73 73 GLY H H 1 8.882 0.001 . . . . . . 73 G H . 16856 1 861 . 1 1 73 73 GLY HA2 H 1 3.550 0.005 . . . . . . 73 G HA2 . 16856 1 862 . 1 1 73 73 GLY HA3 H 1 3.990 0.005 . . . . . . 73 G HA3 . 16856 1 863 . 1 1 73 73 GLY C C 13 174.900 0.015 . . . . . . 73 G C . 16856 1 864 . 1 1 73 73 GLY CA C 13 47.221 0.062 . . . . . . 73 G CA . 16856 1 865 . 1 1 73 73 GLY N N 15 108.321 0.014 . . . . . . 73 G N . 16856 1 866 . 1 1 74 74 ASP H H 1 7.920 0.001 . . . . . . 74 D H . 16856 1 867 . 1 1 74 74 ASP HA H 1 4.466 0.005 . . . . . . 74 D HA . 16856 1 868 . 1 1 74 74 ASP HB2 H 1 3.200 0.005 . . . . . . 74 D HB2 . 16856 1 869 . 1 1 74 74 ASP HB3 H 1 2.940 0.005 . . . . . . 74 D HB3 . 16856 1 870 . 1 1 74 74 ASP C C 13 179.200 0.015 . . . . . . 74 D C . 16856 1 871 . 1 1 74 74 ASP CA C 13 57.739 0.015 . . . . . . 74 D CA . 16856 1 872 . 1 1 74 74 ASP CB C 13 41.129 0.048 . . . . . . 74 D CB . 16856 1 873 . 1 1 74 74 ASP N N 15 121.539 0.056 . . . . . . 74 D N . 16856 1 874 . 1 1 75 75 VAL H H 1 7.144 0.001 . . . . . . 75 V H . 16856 1 875 . 1 1 75 75 VAL HA H 1 2.838 0.013 . . . . . . 75 V HA . 16856 1 876 . 1 1 75 75 VAL HB H 1 2.202 0.007 . . . . . . 75 V HB . 16856 1 877 . 1 1 75 75 VAL HG11 H 1 0.690 0.005 . . . . . . 75 V HG11 . 16856 1 878 . 1 1 75 75 VAL HG12 H 1 0.690 0.005 . . . . . . 75 V HG12 . 16856 1 879 . 1 1 75 75 VAL HG13 H 1 0.690 0.005 . . . . . . 75 V HG13 . 16856 1 880 . 1 1 75 75 VAL HG21 H 1 0.590 0.005 . . . . . . 75 V HG21 . 16856 1 881 . 1 1 75 75 VAL HG22 H 1 0.590 0.005 . . . . . . 75 V HG22 . 16856 1 882 . 1 1 75 75 VAL HG23 H 1 0.590 0.005 . . . . . . 75 V HG23 . 16856 1 883 . 1 1 75 75 VAL C C 13 177.100 0.015 . . . . . . 75 V C . 16856 1 884 . 1 1 75 75 VAL CA C 13 65.610 0.073 . . . . . . 75 V CA . 16856 1 885 . 1 1 75 75 VAL CB C 13 31.075 0.093 . . . . . . 75 V CB . 16856 1 886 . 1 1 75 75 VAL CG1 C 13 22.200 0.015 . . . . . . 75 V CG1 . 16856 1 887 . 1 1 75 75 VAL CG2 C 13 22.200 0.015 . . . . . . 75 V CG2 . 16856 1 888 . 1 1 75 75 VAL N N 15 120.122 0.067 . . . . . . 75 V N . 16856 1 889 . 1 1 76 76 VAL H H 1 7.794 0.003 . . . . . . 76 V H . 16856 1 890 . 1 1 76 76 VAL HA H 1 3.198 0.001 . . . . . . 76 V HA . 16856 1 891 . 1 1 76 76 VAL HB H 1 2.206 0.003 . . . . . . 76 V HB . 16856 1 892 . 1 1 76 76 VAL HG11 H 1 0.890 0.005 . . . . . . 76 V HG11 . 16856 1 893 . 1 1 76 76 VAL HG12 H 1 0.890 0.005 . . . . . . 76 V HG12 . 16856 1 894 . 1 1 76 76 VAL HG13 H 1 0.890 0.005 . . . . . . 76 V HG13 . 16856 1 895 . 1 1 76 76 VAL HG21 H 1 1.060 0.005 . . . . . . 76 V HG21 . 16856 1 896 . 1 1 76 76 VAL HG22 H 1 1.060 0.005 . . . . . . 76 V HG22 . 16856 1 897 . 1 1 76 76 VAL HG23 H 1 1.060 0.005 . . . . . . 76 V HG23 . 16856 1 898 . 1 1 76 76 VAL C C 13 177.200 0.015 . . . . . . 76 V C . 16856 1 899 . 1 1 76 76 VAL CA C 13 66.845 0.090 . . . . . . 76 V CA . 16856 1 900 . 1 1 76 76 VAL CB C 13 31.487 0.013 . . . . . . 76 V CB . 16856 1 901 . 1 1 76 76 VAL CG1 C 13 21.000 0.015 . . . . . . 76 V CG1 . 16856 1 902 . 1 1 76 76 VAL CG2 C 13 23.500 0.015 . . . . . . 76 V CG2 . 16856 1 903 . 1 1 76 76 VAL N N 15 119.502 0.051 . . . . . . 76 V N . 16856 1 904 . 1 1 77 77 ASN H H 1 8.664 0.001 . . . . . . 77 N H . 16856 1 905 . 1 1 77 77 ASN HA H 1 4.320 0.005 . . . . . . 77 N HA . 16856 1 906 . 1 1 77 77 ASN HB2 H 1 2.830 0.005 . . . . . . 77 N HB2 . 16856 1 907 . 1 1 77 77 ASN HB3 H 1 2.740 0.005 . . . . . . 77 N HB3 . 16856 1 908 . 1 1 77 77 ASN HD21 H 1 7.710 0.005 . . . . . . 77 N HD21 . 16856 1 909 . 1 1 77 77 ASN HD22 H 1 6.770 0.005 . . . . . . 77 N HD22 . 16856 1 910 . 1 1 77 77 ASN C C 13 177.400 0.015 . . . . . . 77 N C . 16856 1 911 . 1 1 77 77 ASN CA C 13 55.800 0.015 . . . . . . 77 N CA . 16856 1 912 . 1 1 77 77 ASN CB C 13 37.858 0.082 . . . . . . 77 N CB . 16856 1 913 . 1 1 77 77 ASN N N 15 116.285 0.025 . . . . . . 77 N N . 16856 1 914 . 1 1 77 77 ASN ND2 N 15 112.600 0.015 . . . . . . 77 N ND2 . 16856 1 915 . 1 1 78 78 PHE H H 1 7.638 0.002 . . . . . . 78 F H . 16856 1 916 . 1 1 78 78 PHE HA H 1 4.121 0.015 . . . . . . 78 F HA . 16856 1 917 . 1 1 78 78 PHE HB2 H 1 3.400 0.005 . . . . . . 78 F HB2 . 16856 1 918 . 1 1 78 78 PHE HB3 H 1 3.260 0.005 . . . . . . 78 F HB3 . 16856 1 919 . 1 1 78 78 PHE HD1 H 1 7.230 0.005 . . . . . . 78 F HD1 . 16856 1 920 . 1 1 78 78 PHE HD2 H 1 7.230 0.005 . . . . . . 78 F HD2 . 16856 1 921 . 1 1 78 78 PHE HE1 H 1 7.282 0.001 . . . . . . 78 F QE . 16856 1 922 . 1 1 78 78 PHE HE2 H 1 7.282 0.001 . . . . . . 78 F QE . 16856 1 923 . 1 1 78 78 PHE HZ H 1 7.310 0.005 . . . . . . 78 F HZ . 16856 1 924 . 1 1 78 78 PHE C C 13 177.000 0.015 . . . . . . 78 F C . 16856 1 925 . 1 1 78 78 PHE CA C 13 61.684 0.015 . . . . . . 78 F CA . 16856 1 926 . 1 1 78 78 PHE CB C 13 39.740 0.082 . . . . . . 78 F CB . 16856 1 927 . 1 1 78 78 PHE N N 15 121.517 0.043 . . . . . . 78 F N . 16856 1 928 . 1 1 79 79 ILE H H 1 7.969 0.001 . . . . . . 79 I H . 16856 1 929 . 1 1 79 79 ILE HA H 1 3.326 0.010 . . . . . . 79 I HA . 16856 1 930 . 1 1 79 79 ILE HB H 1 1.596 0.001 . . . . . . 79 I HB . 16856 1 931 . 1 1 79 79 ILE HD11 H 1 0.317 0.011 . . . . . . 79 I QD1 . 16856 1 932 . 1 1 79 79 ILE HD12 H 1 0.317 0.011 . . . . . . 79 I QD1 . 16856 1 933 . 1 1 79 79 ILE HD13 H 1 0.317 0.011 . . . . . . 79 I QD1 . 16856 1 934 . 1 1 79 79 ILE HG12 H 1 1.110 0.005 . . . . . . 79 I HG12 . 16856 1 935 . 1 1 79 79 ILE HG13 H 1 1.410 0.005 . . . . . . 79 I HG13 . 16856 1 936 . 1 1 79 79 ILE HG21 H 1 0.102 0.005 . . . . . . 79 I QG2 . 16856 1 937 . 1 1 79 79 ILE HG22 H 1 0.102 0.005 . . . . . . 79 I QG2 . 16856 1 938 . 1 1 79 79 ILE HG23 H 1 0.102 0.005 . . . . . . 79 I QG2 . 16856 1 939 . 1 1 79 79 ILE C C 13 178.400 0.015 . . . . . . 79 I C . 16856 1 940 . 1 1 79 79 ILE CA C 13 63.658 0.093 . . . . . . 79 I CA . 16856 1 941 . 1 1 79 79 ILE CB C 13 36.914 0.044 . . . . . . 79 I CB . 16856 1 942 . 1 1 79 79 ILE CD1 C 13 12.213 0.023 . . . . . . 79 I CD1 . 16856 1 943 . 1 1 79 79 ILE CG1 C 13 29.098 0.062 . . . . . . 79 I CG1 . 16856 1 944 . 1 1 79 79 ILE CG2 C 13 16.862 0.045 . . . . . . 79 I CG2 . 16856 1 945 . 1 1 79 79 ILE N N 15 119.560 0.093 . . . . . . 79 I N . 16856 1 946 . 1 1 80 80 LYS H H 1 8.462 0.002 . . . . . . 80 K H . 16856 1 947 . 1 1 80 80 LYS HA H 1 3.720 0.005 . . . . . . 80 K HA . 16856 1 948 . 1 1 80 80 LYS HB2 H 1 1.840 0.005 . . . . . . 80 K HB2 . 16856 1 949 . 1 1 80 80 LYS HB3 H 1 1.780 0.005 . . . . . . 80 K HB3 . 16856 1 950 . 1 1 80 80 LYS HD2 H 1 1.660 0.005 . . . . . . 80 K HD2 . 16856 1 951 . 1 1 80 80 LYS HD3 H 1 1.560 0.005 . . . . . . 80 K HD3 . 16856 1 952 . 1 1 80 80 LYS HE2 H 1 2.940 0.005 . . . . . . 80 K HE2 . 16856 1 953 . 1 1 80 80 LYS HE3 H 1 2.940 0.005 . . . . . . 80 K HE3 . 16856 1 954 . 1 1 80 80 LYS HG2 H 1 1.470 0.005 . . . . . . 80 K HG2 . 16856 1 955 . 1 1 80 80 LYS HG3 H 1 1.410 0.005 . . . . . . 80 K HG3 . 16856 1 956 . 1 1 80 80 LYS C C 13 179.000 0.015 . . . . . . 80 K C . 16856 1 957 . 1 1 80 80 LYS CA C 13 59.700 0.015 . . . . . . 80 K CA . 16856 1 958 . 1 1 80 80 LYS CB C 13 32.339 0.015 . . . . . . 80 K CB . 16856 1 959 . 1 1 80 80 LYS CD C 13 29.675 0.015 . . . . . . 80 K CD . 16856 1 960 . 1 1 80 80 LYS CE C 13 42.400 0.015 . . . . . . 80 K CE . 16856 1 961 . 1 1 80 80 LYS CG C 13 25.692 0.080 . . . . . . 80 K CG . 16856 1 962 . 1 1 80 80 LYS N N 15 118.817 0.107 . . . . . . 80 K N . 16856 1 963 . 1 1 81 81 LYS H H 1 7.636 0.003 . . . . . . 81 K H . 16856 1 964 . 1 1 81 81 LYS HA H 1 3.995 0.017 . . . . . . 81 K HA . 16856 1 965 . 1 1 81 81 LYS HB2 H 1 1.770 0.005 . . . . . . 81 K HB2 . 16856 1 966 . 1 1 81 81 LYS HB3 H 1 1.770 0.005 . . . . . . 81 K HB3 . 16856 1 967 . 1 1 81 81 LYS HE2 H 1 2.830 0.005 . . . . . . 81 K HE2 . 16856 1 968 . 1 1 81 81 LYS HE3 H 1 2.740 0.005 . . . . . . 81 K HE3 . 16856 1 969 . 1 1 81 81 LYS HG2 H 1 1.430 0.005 . . . . . . 81 K HG2 . 16856 1 970 . 1 1 81 81 LYS HG3 H 1 1.340 0.005 . . . . . . 81 K HG3 . 16856 1 971 . 1 1 81 81 LYS CA C 13 57.801 0.015 . . . . . . 81 K CA . 16856 1 972 . 1 1 81 81 LYS CB C 13 31.913 0.076 . . . . . . 81 K CB . 16856 1 973 . 1 1 81 81 LYS CE C 13 42.700 0.015 . . . . . . 81 K CE . 16856 1 974 . 1 1 81 81 LYS CG C 13 25.213 0.015 . . . . . . 81 K CG . 16856 1 975 . 1 1 81 81 LYS N N 15 118.396 0.026 . . . . . . 81 K N . 16856 1 976 . 1 1 82 82 ARG H H 1 7.358 0.001 . . . . . . 82 R H . 16856 1 977 . 1 1 82 82 ARG HA H 1 3.975 0.001 . . . . . . 82 R HA . 16856 1 978 . 1 1 82 82 ARG HB2 H 1 1.780 0.005 . . . . . . 82 R HB2 . 16856 1 979 . 1 1 82 82 ARG HB3 H 1 1.630 0.005 . . . . . . 82 R HB3 . 16856 1 980 . 1 1 82 82 ARG HD2 H 1 2.830 0.005 . . . . . . 82 R HD2 . 16856 1 981 . 1 1 82 82 ARG HD3 H 1 2.740 0.005 . . . . . . 82 R HD3 . 16856 1 982 . 1 1 82 82 ARG HE H 1 8.044 0.001 . . . . . . 82 R HE . 16856 1 983 . 1 1 82 82 ARG HG2 H 1 1.310 0.005 . . . . . . 82 R HG2 . 16856 1 984 . 1 1 82 82 ARG HG3 H 1 1.310 0.005 . . . . . . 82 R HG3 . 16856 1 985 . 1 1 82 82 ARG C C 13 177.600 0.015 . . . . . . 82 R C . 16856 1 986 . 1 1 82 82 ARG CA C 13 57.032 0.071 . . . . . . 82 R CA . 16856 1 987 . 1 1 82 82 ARG CB C 13 30.340 0.015 . . . . . . 82 R CB . 16856 1 988 . 1 1 82 82 ARG CD C 13 42.700 0.015 . . . . . . 82 R CD . 16856 1 989 . 1 1 82 82 ARG CG C 13 26.200 0.015 . . . . . . 82 R CG . 16856 1 990 . 1 1 82 82 ARG N N 15 118.493 0.033 . . . . . . 82 R N . 16856 1 991 . 1 1 82 82 ARG NE N 15 109.381 0.029 . . . . . . 82 R NE . 16856 1 992 . 1 1 83 83 LYS H H 1 7.911 0.001 . . . . . . 83 K H . 16856 1 993 . 1 1 83 83 LYS HA H 1 4.320 0.005 . . . . . . 83 K HA . 16856 1 994 . 1 1 83 83 LYS HB2 H 1 1.940 0.005 . . . . . . 83 K HB2 . 16856 1 995 . 1 1 83 83 LYS HB3 H 1 1.760 0.005 . . . . . . 83 K HB3 . 16856 1 996 . 1 1 83 83 LYS HG2 H 1 1.460 0.005 . . . . . . 83 K HG2 . 16856 1 997 . 1 1 83 83 LYS HG3 H 1 1.260 0.005 . . . . . . 83 K HG3 . 16856 1 998 . 1 1 83 83 LYS C C 13 176.600 0.015 . . . . . . 83 K C . 16856 1 999 . 1 1 83 83 LYS CA C 13 55.800 0.015 . . . . . . 83 K CA . 16856 1 1000 . 1 1 83 83 LYS CB C 13 32.405 0.104 . . . . . . 83 K CB . 16856 1 1001 . 1 1 83 83 LYS CG C 13 24.839 0.078 . . . . . . 83 K CG . 16856 1 1002 . 1 1 83 83 LYS N N 15 118.498 0.028 . . . . . . 83 K N . 16856 1 1003 . 1 1 84 84 GLY H H 1 7.704 0.002 . . . . . . 84 G H . 16856 1 1004 . 1 1 84 84 GLY HA2 H 1 3.720 0.005 . . . . . . 84 G HA2 . 16856 1 1005 . 1 1 84 84 GLY HA3 H 1 3.720 0.005 . . . . . . 84 G HA3 . 16856 1 1006 . 1 1 84 84 GLY CA C 13 46.209 0.039 . . . . . . 84 G CA . 16856 1 1007 . 1 1 84 84 GLY N N 15 114.443 0.031 . . . . . . 84 G N . 16856 1 stop_ save_