data_18668 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18668 _Entry.Title ; Solution Structure of Escherichia coli Ferrous Iron transport protein A (FeoA) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-16 _Entry.Accession_date 2012-08-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Cheryl Lau . K. . 18668 2 Hiroaki Ishida . . . 18668 3 Zhihong Liu . . . 18668 4 Hans Vogel . J. . 18668 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18668 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID FeoA . 18668 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18668 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 18668 '15N chemical shifts' 69 18668 '1H chemical shifts' 69 18668 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 . . 2013-02-18 2012-08-16 update BMRB 'update entry citation' 18668 1 . . 2012-11-12 2012-08-16 original author 'original release' 18668 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LX9 'BMRB Entry Tracking System' 18668 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18668 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23104801 _Citation.Full_citation . _Citation.Title 'Solution structure of Escherichia coli FeoA and its potential role in bacterial ferrous iron transport.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Bacteriol.' _Citation.Journal_name_full 'Journal of bacteriology' _Citation.Journal_volume 195 _Citation.Journal_issue 1 _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 46 _Citation.Page_last 55 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cheryl Lau . K.Y. . 18668 1 2 Hiroaki Ishida . . . 18668 1 3 Zhihong Liu . . . 18668 1 4 Hans Vogel . J. . 18668 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18668 _Assembly.ID 1 _Assembly.Name FeoA _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 FeoA 1 $FeoA A . yes native no no . . . 18668 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FeoA _Entity.Sf_category entity _Entity.Sf_framecode FeoA _Entity.Entry_ID 18668 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FeoA _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 ; MQYTPDTAWKITGFSREISP AYRQKLLSLGMLPGSSFNVV RVAPLGDPIHIETRRVSLVL RKKDLALLEVEAVSSLEHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 76-83 represents vector artefact and His-tag' _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 83 _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 C75S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9436.995 _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 2LX9 . "Solution Structure Of Escherichia Coli Ferrous Iron Transport Protein A (Feoa)" . . . . . 100.00 83 100.00 100.00 2.56e-52 . . . . 18668 1 2 no DBJ BAB37673 . "ferrous iron transport protein A [Escherichia coli O157:H7 str. Sakai]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 3 no DBJ BAE77883 . "ferrous iron transporter, protein A [Escherichia coli str. K12 substr. W3110]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 4 no DBJ BAG79198 . "ferrous iron transport protein A [Escherichia coli SE11]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 5 no DBJ BAI27666 . "ferrous iron transporter protein A FeoA [Escherichia coli O26:H11 str. 11368]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 6 no DBJ BAI32836 . "ferrous iron transporter protein A FeoA [Escherichia coli O103:H2 str. 12009]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 7 no EMBL CAA50386 . "feoA [Escherichia coli K-12]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 8 no EMBL CAQ33729 . "ferrous iron transport protein A [Escherichia coli BL21(DE3)]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 9 no EMBL CAR00351 . "ferrous iron transporter, protein A [Escherichia coli IAI1]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 10 no EMBL CAR05009 . "ferrous iron transporter, protein A [Escherichia coli S88]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 11 no EMBL CAR10059 . "ferrous iron transporter, protein A [Escherichia coli ED1a]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 12 no GB AAA58206 . "CG Site No. 28964 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 13 no GB AAC76433 . "ferrous iron transporter, protein A [Escherichia coli str. K-12 substr. MG1655]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 14 no GB AAG58509 . "ferrous iron transport protein A [Escherichia coli O157:H7 str. EDL933]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 15 no GB AAN44888 . "ferrous iron transport protein A [Shigella flexneri 2a str. 301]" . . . . . 90.36 75 97.33 98.67 1.27e-44 . . . . 18668 1 16 no GB AAN82623 . "Ferrous iron transport protein A [Escherichia coli CFT073]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 17 no REF NP_312277 . "ferrous iron transport protein A [Escherichia coli O157:H7 str. Sakai]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 18 no REF NP_417867 . "ferrous iron transporter, protein A [Escherichia coli str. K-12 substr. MG1655]" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 19 no REF NP_709181 . "ferrous iron transport protein A [Shigella flexneri 2a str. 301]" . . . . . 90.36 75 97.33 98.67 1.27e-44 . . . . 18668 1 20 no REF WP_001200452 . "iron transporter [Escherichia coli]" . . . . . 90.36 75 97.33 97.33 3.98e-44 . . . . 18668 1 21 no REF WP_001200453 . "iron transporter [Shigella flexneri]" . . . . . 90.36 75 97.33 98.67 1.27e-44 . . . . 18668 1 22 no SP P0AEL3 . "RecName: Full=Ferrous iron transport protein A" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 23 no SP P0AEL4 . "RecName: Full=Ferrous iron transport protein A" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 1 24 no SP P0AEL5 . "RecName: Full=Ferrous iron transport protein A" . . . . . 90.36 75 98.67 98.67 1.95e-45 . . . . 18668 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 1 MET . 18668 1 2 2 GLN . 18668 1 3 3 TYR . 18668 1 4 4 THR . 18668 1 5 5 PRO . 18668 1 6 6 ASP . 18668 1 7 7 THR . 18668 1 8 8 ALA . 18668 1 9 9 TRP . 18668 1 10 10 LYS . 18668 1 11 11 ILE . 18668 1 12 12 THR . 18668 1 13 13 GLY . 18668 1 14 14 PHE . 18668 1 15 15 SER . 18668 1 16 16 ARG . 18668 1 17 17 GLU . 18668 1 18 18 ILE . 18668 1 19 19 SER . 18668 1 20 20 PRO . 18668 1 21 21 ALA . 18668 1 22 22 TYR . 18668 1 23 23 ARG . 18668 1 24 24 GLN . 18668 1 25 25 LYS . 18668 1 26 26 LEU . 18668 1 27 27 LEU . 18668 1 28 28 SER . 18668 1 29 29 LEU . 18668 1 30 30 GLY . 18668 1 31 31 MET . 18668 1 32 32 LEU . 18668 1 33 33 PRO . 18668 1 34 34 GLY . 18668 1 35 35 SER . 18668 1 36 36 SER . 18668 1 37 37 PHE . 18668 1 38 38 ASN . 18668 1 39 39 VAL . 18668 1 40 40 VAL . 18668 1 41 41 ARG . 18668 1 42 42 VAL . 18668 1 43 43 ALA . 18668 1 44 44 PRO . 18668 1 45 45 LEU . 18668 1 46 46 GLY . 18668 1 47 47 ASP . 18668 1 48 48 PRO . 18668 1 49 49 ILE . 18668 1 50 50 HIS . 18668 1 51 51 ILE . 18668 1 52 52 GLU . 18668 1 53 53 THR . 18668 1 54 54 ARG . 18668 1 55 55 ARG . 18668 1 56 56 VAL . 18668 1 57 57 SER . 18668 1 58 58 LEU . 18668 1 59 59 VAL . 18668 1 60 60 LEU . 18668 1 61 61 ARG . 18668 1 62 62 LYS . 18668 1 63 63 LYS . 18668 1 64 64 ASP . 18668 1 65 65 LEU . 18668 1 66 66 ALA . 18668 1 67 67 LEU . 18668 1 68 68 LEU . 18668 1 69 69 GLU . 18668 1 70 70 VAL . 18668 1 71 71 GLU . 18668 1 72 72 ALA . 18668 1 73 73 VAL . 18668 1 74 74 SER . 18668 1 75 75 SER . 18668 1 76 76 LEU . 18668 1 77 77 GLU . 18668 1 78 78 HIS . 18668 1 79 79 HIS . 18668 1 80 80 HIS . 18668 1 81 81 HIS . 18668 1 82 82 HIS . 18668 1 83 83 HIS . 18668 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18668 1 . GLN 2 2 18668 1 . TYR 3 3 18668 1 . THR 4 4 18668 1 . PRO 5 5 18668 1 . ASP 6 6 18668 1 . THR 7 7 18668 1 . ALA 8 8 18668 1 . TRP 9 9 18668 1 . LYS 10 10 18668 1 . ILE 11 11 18668 1 . THR 12 12 18668 1 . GLY 13 13 18668 1 . PHE 14 14 18668 1 . SER 15 15 18668 1 . ARG 16 16 18668 1 . GLU 17 17 18668 1 . ILE 18 18 18668 1 . SER 19 19 18668 1 . PRO 20 20 18668 1 . ALA 21 21 18668 1 . TYR 22 22 18668 1 . ARG 23 23 18668 1 . GLN 24 24 18668 1 . LYS 25 25 18668 1 . LEU 26 26 18668 1 . LEU 27 27 18668 1 . SER 28 28 18668 1 . LEU 29 29 18668 1 . GLY 30 30 18668 1 . MET 31 31 18668 1 . LEU 32 32 18668 1 . PRO 33 33 18668 1 . GLY 34 34 18668 1 . SER 35 35 18668 1 . SER 36 36 18668 1 . PHE 37 37 18668 1 . ASN 38 38 18668 1 . VAL 39 39 18668 1 . VAL 40 40 18668 1 . ARG 41 41 18668 1 . VAL 42 42 18668 1 . ALA 43 43 18668 1 . PRO 44 44 18668 1 . LEU 45 45 18668 1 . GLY 46 46 18668 1 . ASP 47 47 18668 1 . PRO 48 48 18668 1 . ILE 49 49 18668 1 . HIS 50 50 18668 1 . ILE 51 51 18668 1 . GLU 52 52 18668 1 . THR 53 53 18668 1 . ARG 54 54 18668 1 . ARG 55 55 18668 1 . VAL 56 56 18668 1 . SER 57 57 18668 1 . LEU 58 58 18668 1 . VAL 59 59 18668 1 . LEU 60 60 18668 1 . ARG 61 61 18668 1 . LYS 62 62 18668 1 . LYS 63 63 18668 1 . ASP 64 64 18668 1 . LEU 65 65 18668 1 . ALA 66 66 18668 1 . LEU 67 67 18668 1 . LEU 68 68 18668 1 . GLU 69 69 18668 1 . VAL 70 70 18668 1 . GLU 71 71 18668 1 . ALA 72 72 18668 1 . VAL 73 73 18668 1 . SER 74 74 18668 1 . SER 75 75 18668 1 . LEU 76 76 18668 1 . GLU 77 77 18668 1 . HIS 78 78 18668 1 . HIS 79 79 18668 1 . HIS 80 80 18668 1 . HIS 81 81 18668 1 . HIS 82 82 18668 1 . HIS 83 83 18668 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 18668 _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 $FeoA . 562 organism . 'Escherichia coli' enterobacteria . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . . . . FeoA . . . . 18668 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 18668 _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 $FeoA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET30a . . . . . . 18668 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18668 _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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 18668 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 18668 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18668 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18668 1 5 FeoA '[U-95% 13C; U-95% 15N]' . . 1 $FeoA . . 0.8 . . mM . . . . 18668 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18668 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18668 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 18668 1 pH 7 . pH 18668 1 pressure 1 . atm 18668 1 temperature 298 . K 18668 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18668 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.26 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18668 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18668 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18668 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18668 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18668 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18668 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18668 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18668 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18668 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18668 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18668 4 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18668 _Software.ID 5 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18668 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18668 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18668 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18668 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 18668 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 18668 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18668 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18668 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 18668 _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 na indirect 0.251449530 . . . . . . . . . 18668 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18668 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18668 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 18668 _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 '3D 1H-15N NOESY' . . . 18668 1 2 '3D 1H-13C NOESY' . . . 18668 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN C C 13 174.8670 0.70 . 1 . . . A 2 GLN C . 18668 1 2 . 1 1 2 2 GLN CA C 13 54.9012 0.70 . 1 . . . A 2 GLN CA . 18668 1 3 . 1 1 2 2 GLN CB C 13 29.5605 0.70 . 1 . . . A 2 GLN CB . 18668 1 4 . 1 1 3 3 TYR H H 1 8.3277 0.05 . 1 . . . A 3 TYR H . 18668 1 5 . 1 1 3 3 TYR C C 13 174.4983 0.70 . 1 . . . A 3 TYR C . 18668 1 6 . 1 1 3 3 TYR CA C 13 59.4034 0.70 . 1 . . . A 3 TYR CA . 18668 1 7 . 1 1 3 3 TYR CB C 13 38.3163 0.70 . 1 . . . A 3 TYR CB . 18668 1 8 . 1 1 3 3 TYR N N 15 122.9422 0.50 . 1 . . . A 3 TYR N . 18668 1 9 . 1 1 4 4 THR H H 1 7.4337 0.05 . 1 . . . A 4 THR H . 18668 1 10 . 1 1 4 4 THR C C 13 171.5740 0.70 . 1 . . . A 4 THR C . 18668 1 11 . 1 1 4 4 THR CA C 13 58.9379 0.70 . 1 . . . A 4 THR CA . 18668 1 12 . 1 1 4 4 THR CB C 13 69.7448 0.70 . 1 . . . A 4 THR CB . 18668 1 13 . 1 1 4 4 THR N N 15 113.5175 0.50 . 1 . . . A 4 THR N . 18668 1 14 . 1 1 5 5 PRO C C 13 175.1915 0.70 . 1 . . . A 5 PRO C . 18668 1 15 . 1 1 5 5 PRO CA C 13 64.1226 0.70 . 1 . . . A 5 PRO CA . 18668 1 16 . 1 1 5 5 PRO CB C 13 31.9755 0.70 . 1 . . . A 5 PRO CB . 18668 1 17 . 1 1 6 6 ASP H H 1 8.7683 0.05 . 1 . . . A 6 ASP H . 18668 1 18 . 1 1 6 6 ASP C C 13 175.5021 0.70 . 1 . . . A 6 ASP C . 18668 1 19 . 1 1 6 6 ASP CA C 13 55.8262 0.70 . 1 . . . A 6 ASP CA . 18668 1 20 . 1 1 6 6 ASP CB C 13 39.0064 0.70 . 1 . . . A 6 ASP CB . 18668 1 21 . 1 1 6 6 ASP N N 15 116.0113 0.50 . 1 . . . A 6 ASP N . 18668 1 22 . 1 1 7 7 THR H H 1 7.4642 0.05 . 1 . . . A 7 THR H . 18668 1 23 . 1 1 7 7 THR C C 13 171.9814 0.70 . 1 . . . A 7 THR C . 18668 1 24 . 1 1 7 7 THR CA C 13 60.1199 0.70 . 1 . . . A 7 THR CA . 18668 1 25 . 1 1 7 7 THR CB C 13 72.1482 0.70 . 1 . . . A 7 THR CB . 18668 1 26 . 1 1 7 7 THR N N 15 124.4034 0.50 . 1 . . . A 7 THR N . 18668 1 27 . 1 1 8 8 ALA H H 1 7.9270 0.05 . 1 . . . A 8 ALA H . 18668 1 28 . 1 1 8 8 ALA C C 13 175.9591 0.70 . 1 . . . A 8 ALA C . 18668 1 29 . 1 1 8 8 ALA CA C 13 50.6821 0.70 . 1 . . . A 8 ALA CA . 18668 1 30 . 1 1 8 8 ALA CB C 13 21.9060 0.70 . 1 . . . A 8 ALA CB . 18668 1 31 . 1 1 8 8 ALA N N 15 124.1999 0.50 . 1 . . . A 8 ALA N . 18668 1 32 . 1 1 9 9 TRP H H 1 8.3681 0.05 . 1 . . . A 9 TRP H . 18668 1 33 . 1 1 9 9 TRP C C 13 173.4734 0.70 . 1 . . . A 9 TRP C . 18668 1 34 . 1 1 9 9 TRP CA C 13 55.9067 0.70 . 1 . . . A 9 TRP CA . 18668 1 35 . 1 1 9 9 TRP CB C 13 32.9446 0.70 . 1 . . . A 9 TRP CB . 18668 1 36 . 1 1 9 9 TRP N N 15 120.0433 0.50 . 1 . . . A 9 TRP N . 18668 1 37 . 1 1 10 10 LYS H H 1 9.3966 0.05 . 1 . . . A 10 LYS H . 18668 1 38 . 1 1 10 10 LYS C C 13 176.1819 0.70 . 1 . . . A 10 LYS C . 18668 1 39 . 1 1 10 10 LYS CA C 13 54.3476 0.70 . 1 . . . A 10 LYS CA . 18668 1 40 . 1 1 10 10 LYS CB C 13 34.9766 0.70 . 1 . . . A 10 LYS CB . 18668 1 41 . 1 1 10 10 LYS N N 15 122.7609 0.50 . 1 . . . A 10 LYS N . 18668 1 42 . 1 1 11 11 ILE H H 1 8.9394 0.05 . 1 . . . A 11 ILE H . 18668 1 43 . 1 1 11 11 ILE C C 13 177.1475 0.70 . 1 . . . A 11 ILE C . 18668 1 44 . 1 1 11 11 ILE CA C 13 62.1421 0.70 . 1 . . . A 11 ILE CA . 18668 1 45 . 1 1 11 11 ILE CB C 13 38.1689 0.70 . 1 . . . A 11 ILE CB . 18668 1 46 . 1 1 11 11 ILE N N 15 125.5791 0.50 . 1 . . . A 11 ILE N . 18668 1 47 . 1 1 12 12 THR H H 1 9.6961 0.05 . 1 . . . A 12 THR H . 18668 1 48 . 1 1 12 12 THR C C 13 175.3401 0.70 . 1 . . . A 12 THR C . 18668 1 49 . 1 1 12 12 THR CA C 13 61.9736 0.70 . 1 . . . A 12 THR CA . 18668 1 50 . 1 1 12 12 THR CB C 13 68.6726 0.70 . 1 . . . A 12 THR CB . 18668 1 51 . 1 1 12 12 THR N N 15 121.7040 0.50 . 1 . . . A 12 THR N . 18668 1 52 . 1 1 13 13 GLY H H 1 7.7003 0.05 . 1 . . . A 13 GLY H . 18668 1 53 . 1 1 13 13 GLY C C 13 169.5712 0.70 . 1 . . . A 13 GLY C . 18668 1 54 . 1 1 13 13 GLY CA C 13 45.3241 0.70 . 1 . . . A 13 GLY CA . 18668 1 55 . 1 1 13 13 GLY N N 15 109.8988 0.50 . 1 . . . A 13 GLY N . 18668 1 56 . 1 1 14 14 PHE H H 1 8.5201 0.05 . 1 . . . A 14 PHE H . 18668 1 57 . 1 1 14 14 PHE C C 13 175.5382 0.70 . 1 . . . A 14 PHE C . 18668 1 58 . 1 1 14 14 PHE CA C 13 55.4852 0.70 . 1 . . . A 14 PHE CA . 18668 1 59 . 1 1 14 14 PHE CB C 13 42.2136 0.70 . 1 . . . A 14 PHE CB . 18668 1 60 . 1 1 14 14 PHE N N 15 116.9269 0.50 . 1 . . . A 14 PHE N . 18668 1 61 . 1 1 15 15 SER H H 1 8.7620 0.05 . 1 . . . A 15 SER H . 18668 1 62 . 1 1 15 15 SER C C 13 176.6523 0.70 . 1 . . . A 15 SER C . 18668 1 63 . 1 1 15 15 SER CA C 13 58.0969 0.70 . 1 . . . A 15 SER CA . 18668 1 64 . 1 1 15 15 SER CB C 13 64.2362 0.70 . 1 . . . A 15 SER CB . 18668 1 65 . 1 1 15 15 SER N N 15 116.0097 0.50 . 1 . . . A 15 SER N . 18668 1 66 . 1 1 16 16 ARG H H 1 8.9455 0.05 . 1 . . . A 16 ARG H . 18668 1 67 . 1 1 16 16 ARG C C 13 177.1773 0.70 . 1 . . . A 16 ARG C . 18668 1 68 . 1 1 16 16 ARG CA C 13 58.1464 0.70 . 1 . . . A 16 ARG CA . 18668 1 69 . 1 1 16 16 ARG CB C 13 29.7846 0.70 . 1 . . . A 16 ARG CB . 18668 1 70 . 1 1 16 16 ARG N N 15 125.9755 0.50 . 1 . . . A 16 ARG N . 18668 1 71 . 1 1 17 17 GLU H H 1 8.3844 0.05 . 1 . . . A 17 GLU H . 18668 1 72 . 1 1 17 17 GLU C C 13 176.5584 0.70 . 1 . . . A 17 GLU C . 18668 1 73 . 1 1 17 17 GLU CA C 13 56.0544 0.70 . 1 . . . A 17 GLU CA . 18668 1 74 . 1 1 17 17 GLU CB C 13 29.4712 0.70 . 1 . . . A 17 GLU CB . 18668 1 75 . 1 1 17 17 GLU N N 15 116.6265 0.50 . 1 . . . A 17 GLU N . 18668 1 76 . 1 1 18 18 ILE H H 1 7.4828 0.05 . 1 . . . A 18 ILE H . 18668 1 77 . 1 1 18 18 ILE C C 13 173.8788 0.70 . 1 . . . A 18 ILE C . 18668 1 78 . 1 1 18 18 ILE CA C 13 62.1337 0.70 . 1 . . . A 18 ILE CA . 18668 1 79 . 1 1 18 18 ILE CB C 13 39.0905 0.70 . 1 . . . A 18 ILE CB . 18668 1 80 . 1 1 18 18 ILE N N 15 121.0746 0.50 . 1 . . . A 18 ILE N . 18668 1 81 . 1 1 19 19 SER H H 1 8.3842 0.05 . 1 . . . A 19 SER H . 18668 1 82 . 1 1 19 19 SER C C 13 173.8050 0.70 . 1 . . . A 19 SER C . 18668 1 83 . 1 1 19 19 SER CA C 13 56.4149 0.70 . 1 . . . A 19 SER CA . 18668 1 84 . 1 1 19 19 SER CB C 13 63.9839 0.70 . 1 . . . A 19 SER CB . 18668 1 85 . 1 1 19 19 SER N N 15 123.7750 0.50 . 1 . . . A 19 SER N . 18668 1 86 . 1 1 20 20 PRO C C 13 179.4501 0.70 . 1 . . . A 20 PRO C . 18668 1 87 . 1 1 20 20 PRO CA C 13 65.9342 0.70 . 1 . . . A 20 PRO CA . 18668 1 88 . 1 1 20 20 PRO CB C 13 31.6262 0.70 . 1 . . . A 20 PRO CB . 18668 1 89 . 1 1 21 21 ALA H H 1 8.2627 0.05 . 1 . . . A 21 ALA H . 18668 1 90 . 1 1 21 21 ALA C C 13 180.7128 0.70 . 1 . . . A 21 ALA C . 18668 1 91 . 1 1 21 21 ALA CA C 13 55.0387 0.70 . 1 . . . A 21 ALA CA . 18668 1 92 . 1 1 21 21 ALA CB C 13 18.3505 0.70 . 1 . . . A 21 ALA CB . 18668 1 93 . 1 1 21 21 ALA N N 15 118.2520 0.50 . 1 . . . A 21 ALA N . 18668 1 94 . 1 1 22 22 TYR H H 1 7.9333 0.05 . 1 . . . A 22 TYR H . 18668 1 95 . 1 1 22 22 TYR C C 13 177.6179 0.70 . 1 . . . A 22 TYR C . 18668 1 96 . 1 1 22 22 TYR CA C 13 60.4990 0.70 . 1 . . . A 22 TYR CA . 18668 1 97 . 1 1 22 22 TYR CB C 13 37.8320 0.70 . 1 . . . A 22 TYR CB . 18668 1 98 . 1 1 22 22 TYR N N 15 121.2835 0.50 . 1 . . . A 22 TYR N . 18668 1 99 . 1 1 23 23 ARG H H 1 8.3690 0.05 . 1 . . . A 23 ARG H . 18668 1 100 . 1 1 23 23 ARG C C 13 177.3992 0.70 . 1 . . . A 23 ARG C . 18668 1 101 . 1 1 23 23 ARG CA C 13 59.9554 0.70 . 1 . . . A 23 ARG CA . 18668 1 102 . 1 1 23 23 ARG CB C 13 29.8982 0.70 . 1 . . . A 23 ARG CB . 18668 1 103 . 1 1 23 23 ARG N N 15 120.2491 0.50 . 1 . . . A 23 ARG N . 18668 1 104 . 1 1 24 24 GLN H H 1 7.8885 0.05 . 1 . . . A 24 GLN H . 18668 1 105 . 1 1 24 24 GLN C C 13 178.5578 0.70 . 1 . . . A 24 GLN C . 18668 1 106 . 1 1 24 24 GLN CA C 13 58.7697 0.70 . 1 . . . A 24 GLN CA . 18668 1 107 . 1 1 24 24 GLN CB C 13 27.6530 0.70 . 1 . . . A 24 GLN CB . 18668 1 108 . 1 1 24 24 GLN N N 15 115.6458 0.50 . 1 . . . A 24 GLN N . 18668 1 109 . 1 1 25 25 LYS H H 1 7.6874 0.05 . 1 . . . A 25 LYS H . 18668 1 110 . 1 1 25 25 LYS C C 13 179.2768 0.70 . 1 . . . A 25 LYS C . 18668 1 111 . 1 1 25 25 LYS CA C 13 59.5332 0.70 . 1 . . . A 25 LYS CA . 18668 1 112 . 1 1 25 25 LYS CB C 13 31.7826 0.70 . 1 . . . A 25 LYS CB . 18668 1 113 . 1 1 25 25 LYS N N 15 121.2307 0.50 . 1 . . . A 25 LYS N . 18668 1 114 . 1 1 26 26 LEU H H 1 8.1454 0.05 . 1 . . . A 26 LEU H . 18668 1 115 . 1 1 26 26 LEU C C 13 179.7720 0.70 . 1 . . . A 26 LEU C . 18668 1 116 . 1 1 26 26 LEU CA C 13 58.5186 0.70 . 1 . . . A 26 LEU CA . 18668 1 117 . 1 1 26 26 LEU CB C 13 40.5283 0.70 . 1 . . . A 26 LEU CB . 18668 1 118 . 1 1 26 26 LEU N N 15 119.6246 0.50 . 1 . . . A 26 LEU N . 18668 1 119 . 1 1 27 27 LEU H H 1 8.4666 0.05 . 1 . . . A 27 LEU H . 18668 1 120 . 1 1 27 27 LEU C C 13 181.7775 0.70 . 1 . . . A 27 LEU C . 18668 1 121 . 1 1 27 27 LEU CA C 13 58.7110 0.70 . 1 . . . A 27 LEU CA . 18668 1 122 . 1 1 27 27 LEU CB C 13 41.3710 0.70 . 1 . . . A 27 LEU CB . 18668 1 123 . 1 1 27 27 LEU N N 15 120.2223 0.50 . 1 . . . A 27 LEU N . 18668 1 124 . 1 1 28 28 SER H H 1 8.3039 0.05 . 1 . . . A 28 SER H . 18668 1 125 . 1 1 28 28 SER C C 13 175.5836 0.70 . 1 . . . A 28 SER C . 18668 1 126 . 1 1 28 28 SER CA C 13 61.8474 0.70 . 1 . . . A 28 SER CA . 18668 1 127 . 1 1 28 28 SER CB C 13 63.0268 0.70 . 1 . . . A 28 SER CB . 18668 1 128 . 1 1 28 28 SER N N 15 117.3933 0.50 . 1 . . . A 28 SER N . 18668 1 129 . 1 1 29 29 LEU H H 1 7.4493 0.05 . 1 . . . A 29 LEU H . 18668 1 130 . 1 1 29 29 LEU C C 13 176.6401 0.70 . 1 . . . A 29 LEU C . 18668 1 131 . 1 1 29 29 LEU CA C 13 55.3216 0.70 . 1 . . . A 29 LEU CA . 18668 1 132 . 1 1 29 29 LEU CB C 13 42.9591 0.70 . 1 . . . A 29 LEU CB . 18668 1 133 . 1 1 29 29 LEU N N 15 121.0887 0.50 . 1 . . . A 29 LEU N . 18668 1 134 . 1 1 30 30 GLY H H 1 7.8340 0.05 . 1 . . . A 30 GLY H . 18668 1 135 . 1 1 30 30 GLY C C 13 175.2658 0.70 . 1 . . . A 30 GLY C . 18668 1 136 . 1 1 30 30 GLY CA C 13 45.3734 0.70 . 1 . . . A 30 GLY CA . 18668 1 137 . 1 1 30 30 GLY N N 15 104.9446 0.50 . 1 . . . A 30 GLY N . 18668 1 138 . 1 1 31 31 MET H H 1 7.9795 0.05 . 1 . . . A 31 MET H . 18668 1 139 . 1 1 31 31 MET C C 13 172.2452 0.70 . 1 . . . A 31 MET C . 18668 1 140 . 1 1 31 31 MET CA C 13 53.2943 0.70 . 1 . . . A 31 MET CA . 18668 1 141 . 1 1 31 31 MET CB C 13 29.8360 0.70 . 1 . . . A 31 MET CB . 18668 1 142 . 1 1 31 31 MET N N 15 122.8029 0.50 . 1 . . . A 31 MET N . 18668 1 143 . 1 1 32 32 LEU H H 1 6.9687 0.05 . 1 . . . A 32 LEU H . 18668 1 144 . 1 1 32 32 LEU C C 13 175.6867 0.70 . 1 . . . A 32 LEU C . 18668 1 145 . 1 1 32 32 LEU CA C 13 52.4438 0.70 . 1 . . . A 32 LEU CA . 18668 1 146 . 1 1 32 32 LEU CB C 13 42.8839 0.70 . 1 . . . A 32 LEU CB . 18668 1 147 . 1 1 32 32 LEU N N 15 117.4849 0.50 . 1 . . . A 32 LEU N . 18668 1 148 . 1 1 33 33 PRO C C 13 176.7006 0.70 . 1 . . . A 33 PRO C . 18668 1 149 . 1 1 33 33 PRO CA C 13 64.1316 0.70 . 1 . . . A 33 PRO CA . 18668 1 150 . 1 1 33 33 PRO CB C 13 30.5010 0.70 . 1 . . . A 33 PRO CB . 18668 1 151 . 1 1 34 34 GLY H H 1 9.4423 0.05 . 1 . . . A 34 GLY H . 18668 1 152 . 1 1 34 34 GLY C C 13 174.3627 0.70 . 1 . . . A 34 GLY C . 18668 1 153 . 1 1 34 34 GLY CA C 13 45.1750 0.70 . 1 . . . A 34 GLY CA . 18668 1 154 . 1 1 34 34 GLY N N 15 114.6098 0.50 . 1 . . . A 34 GLY N . 18668 1 155 . 1 1 35 35 SER H H 1 8.4712 0.05 . 1 . . . A 35 SER H . 18668 1 156 . 1 1 35 35 SER C C 13 172.0224 0.70 . 1 . . . A 35 SER C . 18668 1 157 . 1 1 35 35 SER CA C 13 58.7734 0.70 . 1 . . . A 35 SER CA . 18668 1 158 . 1 1 35 35 SER CB C 13 65.1901 0.70 . 1 . . . A 35 SER CB . 18668 1 159 . 1 1 35 35 SER N N 15 118.2776 0.50 . 1 . . . A 35 SER N . 18668 1 160 . 1 1 36 36 SER H H 1 8.5301 0.05 . 1 . . . A 36 SER H . 18668 1 161 . 1 1 36 36 SER C C 13 174.1715 0.70 . 1 . . . A 36 SER C . 18668 1 162 . 1 1 36 36 SER CA C 13 57.0003 0.70 . 1 . . . A 36 SER CA . 18668 1 163 . 1 1 36 36 SER CB C 13 66.8787 0.70 . 1 . . . A 36 SER CB . 18668 1 164 . 1 1 36 36 SER N N 15 113.6598 0.50 . 1 . . . A 36 SER N . 18668 1 165 . 1 1 37 37 PHE H H 1 9.2313 0.05 . 1 . . . A 37 PHE H . 18668 1 166 . 1 1 37 37 PHE C C 13 171.9672 0.70 . 1 . . . A 37 PHE C . 18668 1 167 . 1 1 37 37 PHE CA C 13 55.9103 0.70 . 1 . . . A 37 PHE CA . 18668 1 168 . 1 1 37 37 PHE CB C 13 42.7068 0.70 . 1 . . . A 37 PHE CB . 18668 1 169 . 1 1 37 37 PHE N N 15 117.8038 0.50 . 1 . . . A 37 PHE N . 18668 1 170 . 1 1 38 38 ASN H H 1 9.1506 0.05 . 1 . . . A 38 ASN H . 18668 1 171 . 1 1 38 38 ASN C C 13 175.7115 0.70 . 1 . . . A 38 ASN C . 18668 1 172 . 1 1 38 38 ASN CA C 13 51.4279 0.70 . 1 . . . A 38 ASN CA . 18668 1 173 . 1 1 38 38 ASN CB C 13 41.4652 0.70 . 1 . . . A 38 ASN CB . 18668 1 174 . 1 1 38 38 ASN N N 15 117.0778 0.50 . 1 . . . A 38 ASN N . 18668 1 175 . 1 1 39 39 VAL H H 1 9.2776 0.05 . 1 . . . A 39 VAL H . 18668 1 176 . 1 1 39 39 VAL C C 13 175.9096 0.70 . 1 . . . A 39 VAL C . 18668 1 177 . 1 1 39 39 VAL CA C 13 63.2644 0.70 . 1 . . . A 39 VAL CA . 18668 1 178 . 1 1 39 39 VAL CB C 13 31.5024 0.70 . 1 . . . A 39 VAL CB . 18668 1 179 . 1 1 39 39 VAL N N 15 123.7347 0.50 . 1 . . . A 39 VAL N . 18668 1 180 . 1 1 40 40 VAL H H 1 9.1766 0.05 . 1 . . . A 40 VAL H . 18668 1 181 . 1 1 40 40 VAL C C 13 176.2631 0.70 . 1 . . . A 40 VAL C . 18668 1 182 . 1 1 40 40 VAL CA C 13 63.7009 0.70 . 1 . . . A 40 VAL CA . 18668 1 183 . 1 1 40 40 VAL CB C 13 32.9867 0.70 . 1 . . . A 40 VAL CB . 18668 1 184 . 1 1 40 40 VAL N N 15 127.2189 0.50 . 1 . . . A 40 VAL N . 18668 1 185 . 1 1 41 41 ARG H H 1 7.8237 0.05 . 1 . . . A 41 ARG H . 18668 1 186 . 1 1 41 41 ARG C C 13 172.7156 0.70 . 1 . . . A 41 ARG C . 18668 1 187 . 1 1 41 41 ARG CA C 13 55.6539 0.70 . 1 . . . A 41 ARG CA . 18668 1 188 . 1 1 41 41 ARG CB C 13 33.2815 0.70 . 1 . . . A 41 ARG CB . 18668 1 189 . 1 1 41 41 ARG N N 15 116.5638 0.50 . 1 . . . A 41 ARG N . 18668 1 190 . 1 1 42 42 VAL H H 1 8.8244 0.05 . 1 . . . A 42 VAL H . 18668 1 191 . 1 1 42 42 VAL C C 13 174.8944 0.70 . 1 . . . A 42 VAL C . 18668 1 192 . 1 1 42 42 VAL CA C 13 61.6365 0.70 . 1 . . . A 42 VAL CA . 18668 1 193 . 1 1 42 42 VAL CB C 13 34.3349 0.70 . 1 . . . A 42 VAL CB . 18668 1 194 . 1 1 42 42 VAL N N 15 122.8026 0.50 . 1 . . . A 42 VAL N . 18668 1 195 . 1 1 43 43 ALA H H 1 7.8934 0.05 . 1 . . . A 43 ALA H . 18668 1 196 . 1 1 43 43 ALA C C 13 176.0746 0.70 . 1 . . . A 43 ALA C . 18668 1 197 . 1 1 43 43 ALA CA C 13 52.3479 0.70 . 1 . . . A 43 ALA CA . 18668 1 198 . 1 1 43 43 ALA CB C 13 17.2443 0.70 . 1 . . . A 43 ALA CB . 18668 1 199 . 1 1 43 43 ALA N N 15 129.5381 0.50 . 1 . . . A 43 ALA N . 18668 1 200 . 1 1 44 44 PRO C C 13 177.9893 0.70 . 1 . . . A 44 PRO C . 18668 1 201 . 1 1 44 44 PRO CA C 13 66.1704 0.70 . 1 . . . A 44 PRO CA . 18668 1 202 . 1 1 44 44 PRO CB C 13 31.7739 0.70 . 1 . . . A 44 PRO CB . 18668 1 203 . 1 1 45 45 LEU H H 1 8.4515 0.05 . 1 . . . A 45 LEU H . 18668 1 204 . 1 1 45 45 LEU C C 13 178.2417 0.70 . 1 . . . A 45 LEU C . 18668 1 205 . 1 1 45 45 LEU CA C 13 55.5650 0.70 . 1 . . . A 45 LEU CA . 18668 1 206 . 1 1 45 45 LEU CB C 13 40.7897 0.70 . 1 . . . A 45 LEU CB . 18668 1 207 . 1 1 45 45 LEU N N 15 114.7989 0.50 . 1 . . . A 45 LEU N . 18668 1 208 . 1 1 46 46 GLY H H 1 8.6282 0.05 . 1 . . . A 46 GLY H . 18668 1 209 . 1 1 46 46 GLY C C 13 171.7515 0.70 . 1 . . . A 46 GLY C . 18668 1 210 . 1 1 46 46 GLY CA C 13 45.7343 0.70 . 1 . . . A 46 GLY CA . 18668 1 211 . 1 1 46 46 GLY N N 15 108.0553 0.50 . 1 . . . A 46 GLY N . 18668 1 212 . 1 1 47 47 ASP H H 1 6.7647 0.05 . 1 . . . A 47 ASP H . 18668 1 213 . 1 1 47 47 ASP C C 13 174.4735 0.70 . 1 . . . A 47 ASP C . 18668 1 214 . 1 1 47 47 ASP CA C 13 51.8551 0.70 . 1 . . . A 47 ASP CA . 18668 1 215 . 1 1 47 47 ASP CB C 13 45.3979 0.70 . 1 . . . A 47 ASP CB . 18668 1 216 . 1 1 47 47 ASP N N 15 117.3358 0.50 . 1 . . . A 47 ASP N . 18668 1 217 . 1 1 48 48 PRO C C 13 173.7555 0.70 . 1 . . . A 48 PRO C . 18668 1 218 . 1 1 48 48 PRO CA C 13 63.9539 0.70 . 1 . . . A 48 PRO CA . 18668 1 219 . 1 1 48 48 PRO CB C 13 35.5145 0.70 . 1 . . . A 48 PRO CB . 18668 1 220 . 1 1 49 49 ILE H H 1 8.9101 0.05 . 1 . . . A 49 ILE H . 18668 1 221 . 1 1 49 49 ILE C C 13 173.8928 0.70 . 1 . . . A 49 ILE C . 18668 1 222 . 1 1 49 49 ILE CA C 13 61.6893 0.70 . 1 . . . A 49 ILE CA . 18668 1 223 . 1 1 49 49 ILE CB C 13 40.4864 0.70 . 1 . . . A 49 ILE CB . 18668 1 224 . 1 1 49 49 ILE N N 15 117.1891 0.50 . 1 . . . A 49 ILE N . 18668 1 225 . 1 1 50 50 HIS H H 1 9.0809 0.05 . 1 . . . A 50 HIS H . 18668 1 226 . 1 1 50 50 HIS C C 13 175.6867 0.70 . 1 . . . A 50 HIS C . 18668 1 227 . 1 1 50 50 HIS CA C 13 55.3117 0.70 . 1 . . . A 50 HIS CA . 18668 1 228 . 1 1 50 50 HIS CB C 13 31.1646 0.70 . 1 . . . A 50 HIS CB . 18668 1 229 . 1 1 50 50 HIS N N 15 126.9806 0.50 . 1 . . . A 50 HIS N . 18668 1 230 . 1 1 51 51 ILE H H 1 9.2917 0.05 . 1 . . . A 51 ILE H . 18668 1 231 . 1 1 51 51 ILE C C 13 174.9934 0.70 . 1 . . . A 51 ILE C . 18668 1 232 . 1 1 51 51 ILE CA C 13 58.9422 0.70 . 1 . . . A 51 ILE CA . 18668 1 233 . 1 1 51 51 ILE CB C 13 42.3939 0.70 . 1 . . . A 51 ILE CB . 18668 1 234 . 1 1 51 51 ILE N N 15 119.2748 0.50 . 1 . . . A 51 ILE N . 18668 1 235 . 1 1 52 52 GLU H H 1 9.2973 0.05 . 1 . . . A 52 GLU H . 18668 1 236 . 1 1 52 52 GLU C C 13 176.1076 0.70 . 1 . . . A 52 GLU C . 18668 1 237 . 1 1 52 52 GLU CA C 13 55.2746 0.70 . 1 . . . A 52 GLU CA . 18668 1 238 . 1 1 52 52 GLU CB C 13 33.4761 0.70 . 1 . . . A 52 GLU CB . 18668 1 239 . 1 1 52 52 GLU N N 15 121.5746 0.50 . 1 . . . A 52 GLU N . 18668 1 240 . 1 1 53 53 THR H H 1 9.0531 0.05 . 1 . . . A 53 THR H . 18668 1 241 . 1 1 53 53 THR C C 13 173.7802 0.70 . 1 . . . A 53 THR C . 18668 1 242 . 1 1 53 53 THR CA C 13 59.6145 0.70 . 1 . . . A 53 THR CA . 18668 1 243 . 1 1 53 53 THR CB C 13 70.6780 0.70 . 1 . . . A 53 THR CB . 18668 1 244 . 1 1 53 53 THR N N 15 117.7660 0.50 . 1 . . . A 53 THR N . 18668 1 245 . 1 1 54 54 ARG H H 1 9.1817 0.05 . 1 . . . A 54 ARG H . 18668 1 246 . 1 1 54 54 ARG C C 13 176.1527 0.70 . 1 . . . A 54 ARG C . 18668 1 247 . 1 1 54 54 ARG CA C 13 58.1823 0.70 . 1 . . . A 54 ARG CA . 18668 1 248 . 1 1 54 54 ARG CB C 13 29.0539 0.70 . 1 . . . A 54 ARG CB . 18668 1 249 . 1 1 54 54 ARG N N 15 121.9112 0.50 . 1 . . . A 54 ARG N . 18668 1 250 . 1 1 55 55 ARG H H 1 8.5343 0.05 . 1 . . . A 55 ARG H . 18668 1 251 . 1 1 55 55 ARG C C 13 175.8305 0.70 . 1 . . . A 55 ARG C . 18668 1 252 . 1 1 55 55 ARG CA C 13 57.3380 0.70 . 1 . . . A 55 ARG CA . 18668 1 253 . 1 1 55 55 ARG CB C 13 30.9958 0.70 . 1 . . . A 55 ARG CB . 18668 1 254 . 1 1 55 55 ARG N N 15 112.0030 0.50 . 1 . . . A 55 ARG N . 18668 1 255 . 1 1 56 56 VAL H H 1 8.0806 0.05 . 1 . . . A 56 VAL H . 18668 1 256 . 1 1 56 56 VAL C C 13 174.3007 0.70 . 1 . . . A 56 VAL C . 18668 1 257 . 1 1 56 56 VAL CA C 13 61.3837 0.70 . 1 . . . A 56 VAL CA . 18668 1 258 . 1 1 56 56 VAL CB C 13 35.0511 0.70 . 1 . . . A 56 VAL CB . 18668 1 259 . 1 1 56 56 VAL N N 15 118.1296 0.50 . 1 . . . A 56 VAL N . 18668 1 260 . 1 1 57 57 SER H H 1 8.3346 0.05 . 1 . . . A 57 SER H . 18668 1 261 . 1 1 57 57 SER C C 13 173.6093 0.70 . 1 . . . A 57 SER C . 18668 1 262 . 1 1 57 57 SER CA C 13 57.5918 0.70 . 1 . . . A 57 SER CA . 18668 1 263 . 1 1 57 57 SER CB C 13 64.2957 0.70 . 1 . . . A 57 SER CB . 18668 1 264 . 1 1 57 57 SER N N 15 119.4754 0.50 . 1 . . . A 57 SER N . 18668 1 265 . 1 1 58 58 LEU H H 1 8.8224 0.05 . 1 . . . A 58 LEU H . 18668 1 266 . 1 1 58 58 LEU C C 13 174.3002 0.70 . 1 . . . A 58 LEU C . 18668 1 267 . 1 1 58 58 LEU CA C 13 54.2986 0.70 . 1 . . . A 58 LEU CA . 18668 1 268 . 1 1 58 58 LEU CB C 13 46.5753 0.70 . 1 . . . A 58 LEU CB . 18668 1 269 . 1 1 58 58 LEU N N 15 124.5517 0.50 . 1 . . . A 58 LEU N . 18668 1 270 . 1 1 59 59 VAL H H 1 8.1566 0.05 . 1 . . . A 59 VAL H . 18668 1 271 . 1 1 59 59 VAL C C 13 175.3754 0.70 . 1 . . . A 59 VAL C . 18668 1 272 . 1 1 59 59 VAL CA C 13 61.8814 0.70 . 1 . . . A 59 VAL CA . 18668 1 273 . 1 1 59 59 VAL CB C 13 32.0090 0.70 . 1 . . . A 59 VAL CB . 18668 1 274 . 1 1 59 59 VAL N N 15 121.7783 0.50 . 1 . . . A 59 VAL N . 18668 1 275 . 1 1 60 60 LEU H H 1 8.9386 0.05 . 1 . . . A 60 LEU H . 18668 1 276 . 1 1 60 60 LEU C C 13 175.3201 0.70 . 1 . . . A 60 LEU C . 18668 1 277 . 1 1 60 60 LEU CA C 13 52.7987 0.70 . 1 . . . A 60 LEU CA . 18668 1 278 . 1 1 60 60 LEU CB C 13 45.7343 0.70 . 1 . . . A 60 LEU CB . 18668 1 279 . 1 1 60 60 LEU N N 15 127.6844 0.50 . 1 . . . A 60 LEU N . 18668 1 280 . 1 1 61 61 ARG H H 1 8.8697 0.05 . 1 . . . A 61 ARG H . 18668 1 281 . 1 1 61 61 ARG C C 13 178.9054 0.70 . 1 . . . A 61 ARG C . 18668 1 282 . 1 1 61 61 ARG CA C 13 53.9262 0.70 . 1 . . . A 61 ARG CA . 18668 1 283 . 1 1 61 61 ARG CB C 13 29.8689 0.70 . 1 . . . A 61 ARG CB . 18668 1 284 . 1 1 61 61 ARG N N 15 118.1542 0.50 . 1 . . . A 61 ARG N . 18668 1 285 . 1 1 62 62 LYS H H 1 9.7763 0.05 . 1 . . . A 62 LYS H . 18668 1 286 . 1 1 62 62 LYS C C 13 179.3758 0.70 . 1 . . . A 62 LYS C . 18668 1 287 . 1 1 62 62 LYS CA C 13 61.0530 0.70 . 1 . . . A 62 LYS CA . 18668 1 288 . 1 1 62 62 LYS CB C 13 32.0262 0.70 . 1 . . . A 62 LYS CB . 18668 1 289 . 1 1 62 62 LYS N N 15 126.1913 0.50 . 1 . . . A 62 LYS N . 18668 1 290 . 1 1 63 63 LYS H H 1 8.6165 0.05 . 1 . . . A 63 LYS H . 18668 1 291 . 1 1 63 63 LYS C C 13 177.2218 0.70 . 1 . . . A 63 LYS C . 18668 1 292 . 1 1 63 63 LYS CA C 13 58.6889 0.70 . 1 . . . A 63 LYS CA . 18668 1 293 . 1 1 63 63 LYS CB C 13 31.9245 0.70 . 1 . . . A 63 LYS CB . 18668 1 294 . 1 1 63 63 LYS N N 15 115.8541 0.50 . 1 . . . A 63 LYS N . 18668 1 295 . 1 1 64 64 ASP H H 1 7.1508 0.05 . 1 . . . A 64 ASP H . 18668 1 296 . 1 1 64 64 ASP C C 13 177.9374 0.70 . 1 . . . A 64 ASP C . 18668 1 297 . 1 1 64 64 ASP CA C 13 56.9131 0.70 . 1 . . . A 64 ASP CA . 18668 1 298 . 1 1 64 64 ASP CB C 13 41.3671 0.70 . 1 . . . A 64 ASP CB . 18668 1 299 . 1 1 64 64 ASP N N 15 118.6859 0.50 . 1 . . . A 64 ASP N . 18668 1 300 . 1 1 65 65 LEU H H 1 7.5662 0.05 . 1 . . . A 65 LEU H . 18668 1 301 . 1 1 65 65 LEU C C 13 179.3758 0.70 . 1 . . . A 65 LEU C . 18668 1 302 . 1 1 65 65 LEU CA C 13 57.2127 0.70 . 1 . . . A 65 LEU CA . 18668 1 303 . 1 1 65 65 LEU CB C 13 41.4132 0.70 . 1 . . . A 65 LEU CB . 18668 1 304 . 1 1 65 65 LEU N N 15 118.6406 0.50 . 1 . . . A 65 LEU N . 18668 1 305 . 1 1 66 66 ALA H H 1 7.8692 0.05 . 1 . . . A 66 ALA H . 18668 1 306 . 1 1 66 66 ALA C C 13 177.8160 0.70 . 1 . . . A 66 ALA C . 18668 1 307 . 1 1 66 66 ALA CA C 13 53.6707 0.70 . 1 . . . A 66 ALA CA . 18668 1 308 . 1 1 66 66 ALA CB C 13 18.1885 0.70 . 1 . . . A 66 ALA CB . 18668 1 309 . 1 1 66 66 ALA N N 15 119.7244 0.50 . 1 . . . A 66 ALA N . 18668 1 310 . 1 1 67 67 LEU H H 1 7.2932 0.05 . 1 . . . A 67 LEU H . 18668 1 311 . 1 1 67 67 LEU C C 13 175.8393 0.70 . 1 . . . A 67 LEU C . 18668 1 312 . 1 1 67 67 LEU CA C 13 55.3167 0.70 . 1 . . . A 67 LEU CA . 18668 1 313 . 1 1 67 67 LEU CB C 13 41.9188 0.70 . 1 . . . A 67 LEU CB . 18668 1 314 . 1 1 67 67 LEU N N 15 116.6522 0.50 . 1 . . . A 67 LEU N . 18668 1 315 . 1 1 68 68 LEU H H 1 7.6110 0.05 . 1 . . . A 68 LEU H . 18668 1 316 . 1 1 68 68 LEU C C 13 176.2314 0.70 . 1 . . . A 68 LEU C . 18668 1 317 . 1 1 68 68 LEU CA C 13 54.1790 0.70 . 1 . . . A 68 LEU CA . 18668 1 318 . 1 1 68 68 LEU CB C 13 43.4596 0.70 . 1 . . . A 68 LEU CB . 18668 1 319 . 1 1 68 68 LEU N N 15 118.5724 0.50 . 1 . . . A 68 LEU N . 18668 1 320 . 1 1 69 69 GLU H H 1 8.3214 0.05 . 1 . . . A 69 GLU H . 18668 1 321 . 1 1 69 69 GLU C C 13 176.0829 0.70 . 1 . . . A 69 GLU C . 18668 1 322 . 1 1 69 69 GLU CA C 13 55.2376 0.70 . 1 . . . A 69 GLU CA . 18668 1 323 . 1 1 69 69 GLU CB C 13 29.4191 0.70 . 1 . . . A 69 GLU CB . 18668 1 324 . 1 1 69 69 GLU N N 15 122.7639 0.50 . 1 . . . A 69 GLU N . 18668 1 325 . 1 1 70 70 VAL H H 1 8.3711 0.05 . 1 . . . A 70 VAL H . 18668 1 326 . 1 1 70 70 VAL C C 13 175.8105 0.70 . 1 . . . A 70 VAL C . 18668 1 327 . 1 1 70 70 VAL CA C 13 58.9422 0.70 . 1 . . . A 70 VAL CA . 18668 1 328 . 1 1 70 70 VAL CB C 13 37.8729 0.70 . 1 . . . A 70 VAL CB . 18668 1 329 . 1 1 70 70 VAL N N 15 115.1267 0.50 . 1 . . . A 70 VAL N . 18668 1 330 . 1 1 71 71 GLU H H 1 9.1933 0.05 . 1 . . . A 71 GLU H . 18668 1 331 . 1 1 71 71 GLU C C 13 174.8201 0.70 . 1 . . . A 71 GLU C . 18668 1 332 . 1 1 71 71 GLU CA C 13 54.4674 0.70 . 1 . . . A 71 GLU CA . 18668 1 333 . 1 1 71 71 GLU CB C 13 33.9508 0.70 . 1 . . . A 71 GLU CB . 18668 1 334 . 1 1 71 71 GLU N N 15 119.9561 0.50 . 1 . . . A 71 GLU N . 18668 1 335 . 1 1 72 72 ALA H H 1 8.9137 0.05 . 1 . . . A 72 ALA H . 18668 1 336 . 1 1 72 72 ALA C C 13 177.9652 0.70 . 1 . . . A 72 ALA C . 18668 1 337 . 1 1 72 72 ALA CA C 13 53.2010 0.70 . 1 . . . A 72 ALA CA . 18668 1 338 . 1 1 72 72 ALA CB C 13 18.5001 0.70 . 1 . . . A 72 ALA CB . 18668 1 339 . 1 1 72 72 ALA N N 15 127.5184 0.50 . 1 . . . A 72 ALA N . 18668 1 340 . 1 1 73 73 VAL H H 1 7.4333 0.05 . 1 . . . A 73 VAL H . 18668 1 341 . 1 1 73 73 VAL C C 13 175.3401 0.70 . 1 . . . A 73 VAL C . 18668 1 342 . 1 1 73 73 VAL CA C 13 61.3907 0.70 . 1 . . . A 73 VAL CA . 18668 1 343 . 1 1 73 73 VAL CB C 13 33.5287 0.70 . 1 . . . A 73 VAL CB . 18668 1 344 . 1 1 73 73 VAL N N 15 120.1583 0.50 . 1 . . . A 73 VAL N . 18668 1 345 . 1 1 74 74 SER H H 1 8.3484 0.05 . 1 . . . A 74 SER H . 18668 1 346 . 1 1 74 74 SER C C 13 174.3745 0.70 . 1 . . . A 74 SER C . 18668 1 347 . 1 1 74 74 SER CA C 13 58.6856 0.70 . 1 . . . A 74 SER CA . 18668 1 348 . 1 1 74 74 SER CB C 13 63.9839 0.70 . 1 . . . A 74 SER CB . 18668 1 349 . 1 1 74 74 SER N N 15 119.0584 0.50 . 1 . . . A 74 SER N . 18668 1 350 . 1 1 75 75 SER CA C 13 58.4341 0.70 . 1 . . . A 75 SER CA . 18668 1 351 . 1 1 75 75 SER CB C 13 63.7852 0.70 . 1 . . . A 75 SER CB . 18668 1 352 . 1 1 76 76 LEU H H 1 8.2271 0.05 . 1 . . . A 76 LEU H . 18668 1 353 . 1 1 76 76 LEU C C 13 177.5436 0.70 . 1 . . . A 76 LEU C . 18668 1 354 . 1 1 76 76 LEU CA C 13 55.6580 0.70 . 1 . . . A 76 LEU CA . 18668 1 355 . 1 1 76 76 LEU CB C 13 42.2022 0.70 . 1 . . . A 76 LEU CB . 18668 1 356 . 1 1 76 76 LEU N N 15 123.5779 0.50 . 1 . . . A 76 LEU N . 18668 1 357 . 1 1 77 77 GLU H H 1 8.1418 0.05 . 1 . . . A 77 GLU H . 18668 1 358 . 1 1 77 77 GLU C C 13 176.3984 0.70 . 1 . . . A 77 GLU C . 18668 1 359 . 1 1 77 77 GLU CA C 13 56.9151 0.70 . 1 . . . A 77 GLU CA . 18668 1 360 . 1 1 77 77 GLU CB C 13 29.9237 0.70 . 1 . . . A 77 GLU CB . 18668 1 361 . 1 1 77 77 GLU N N 15 120.3606 0.50 . 1 . . . A 77 GLU N . 18668 1 stop_ save_