data_25552 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25552 _Entry.Title ; STIL binding to Polo-box 3 of PLK4 regulates centriole duplication - NMR solution structure of human Polo-box 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-24 _Entry.Accession_date 2015-04-02 _Entry.Last_release_date 2015-08-07 _Entry.Original_release_date 2015-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Raphael Boehm . . . 25552 2 Christian Arquint . . . 25552 3 Anna-Maria Gabryjonczyk . . . 25552 4 Stefan Imseng . . . 25552 5 Evelyn Sauer . . . 25552 6 Erich Nigg . . . 25552 7 Timm Maier . . . 25552 8 Sebastian Hiller . . . 25552 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' . 25552 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 25552 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25552 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 25552 '15N chemical shifts' 82 25552 '1H chemical shifts' 192 25552 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-08-07 . original BMRB . 25552 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26547 'STIL binding to the Polo-box 3 of PLK4 regulates centriole duplication - Backbone assignment of human Polo-box 3 bound to STIL' 25552 PDB 2N19 'BMRB Entry Tracking System' 25552 PDB 4YYP 'Crystal structure of human PLK4-PB3 in complex with STIL-CC' 25552 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25552 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.7554/eLife.07888 _Citation.PubMed_ID 26188084 _Citation.Full_citation . _Citation.Title ; STIL binding to Polo-box 3 of PLK4 regulates centriole duplication. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full eLife _Citation.Journal_volume 4 _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 2015 _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 Christian Arquint . . . 25552 1 2 Anna-Maria Gabryjonczyk . . . 25552 1 3 Stefan Imseng . . . 25552 1 4 Raphael Boehm . . . 25552 1 5 Evelyn Sauer . . . 25552 1 6 Sebastian Hiller . . . 25552 1 7 Erich Nigg . . . 25552 1 8 Timm Maier . . . 25552 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25552 _Assembly.ID 1 _Assembly.Name 'PLK4-PB3 monomer' _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 $entity A . yes native no no . . . 25552 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25552 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GSAQLLKSVFVKNVGWATQL TSGAVWVQFNDGSQLVVQAG VSSISYTSPNGQTTRYGENE KLPDYIKQKLQCLSSILLMF SNPTPNFH ; _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9629.920 _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 BMRB 26547 . PLK4-PB3 . . . . . 100.00 88 100.00 100.00 2.92e-56 . . . . 25552 1 2 no PDB 2N19 . "Stil Binding To The Polo-box Domain 3 Of Plk4 Regulates Centriole Duplication" . . . . . 100.00 88 100.00 100.00 2.92e-56 . . . . 25552 1 3 no PDB 4YYP . "Crystal Structure Of Human Plk4-pb3 In Complex With Stil-cc" . . . . . 98.86 87 100.00 100.00 1.55e-55 . . . . 25552 1 4 no DBJ BAB24599 . "unnamed protein product [Mus musculus]" . . . . . 97.73 535 97.67 100.00 1.23e-49 . . . . 25552 1 5 no DBJ BAB69958 . "Sak [Homo sapiens]" . . . . . 98.86 970 100.00 100.00 8.07e-51 . . . . 25552 1 6 no DBJ BAE02419 . "unnamed protein product [Macaca fascicularis]" . . . . . 98.86 575 97.70 98.85 9.53e-50 . . . . 25552 1 7 no DBJ BAE23231 . "unnamed protein product [Mus musculus]" . . . . . 97.73 925 97.67 100.00 9.93e-49 . . . . 25552 1 8 no DBJ BAE23367 . "unnamed protein product [Mus musculus]" . . . . . 97.73 925 97.67 100.00 9.93e-49 . . . . 25552 1 9 no EMBL CAA73575 . "serine/threonine protein kinase [Homo sapiens]" . . . . . 98.86 970 100.00 100.00 7.23e-51 . . . . 25552 1 10 no EMBL CAH91413 . "hypothetical protein [Pongo abelii]" . . . . . 98.86 970 97.70 98.85 1.54e-49 . . . . 25552 1 11 no GB AAC37648 . "serine/threonine kinase [Mus musculus]" . . . . . 97.73 925 97.67 100.00 8.80e-49 . . . . 25552 1 12 no GB AAH26785 . "Polo-like kinase 4 (Drosophila) [Mus musculus]" . . . . . 97.73 925 97.67 100.00 9.73e-49 . . . . 25552 1 13 no GB AAH36023 . "Polo-like kinase 4 (Drosophila) [Homo sapiens]" . . . . . 98.86 970 100.00 100.00 7.37e-51 . . . . 25552 1 14 no GB AAH57940 . "Plk4 protein [Mus musculus]" . . . . . 97.73 898 97.67 100.00 8.47e-49 . . . . 25552 1 15 no GB AAX43264 . "polo-like kinase 4 [synthetic construct]" . . . . . 98.86 971 100.00 100.00 8.11e-51 . . . . 25552 1 16 no REF NP_001153257 . "serine/threonine-protein kinase PLK4 [Pongo abelii]" . . . . . 98.86 970 97.70 98.85 1.54e-49 . . . . 25552 1 17 no REF NP_001177728 . "serine/threonine-protein kinase PLK4 isoform 2 [Homo sapiens]" . . . . . 98.86 938 100.00 100.00 7.26e-51 . . . . 25552 1 18 no REF NP_001177730 . "serine/threonine-protein kinase PLK4 isoform 3 [Homo sapiens]" . . . . . 98.86 929 100.00 100.00 6.45e-51 . . . . 25552 1 19 no REF NP_035625 . "serine/threonine-protein kinase PLK4 isoform 1 [Mus musculus]" . . . . . 97.73 925 97.67 100.00 9.93e-49 . . . . 25552 1 20 no REF NP_055079 . "serine/threonine-protein kinase PLK4 isoform 1 [Homo sapiens]" . . . . . 98.86 970 100.00 100.00 7.37e-51 . . . . 25552 1 21 no SP O00444 . "RecName: Full=Serine/threonine-protein kinase PLK4; AltName: Full=Polo-like kinase 4; Short=PLK-4; AltName: Full=Serine/threoni" . . . . . 98.86 970 100.00 100.00 7.37e-51 . . . . 25552 1 22 no SP Q5R9Z7 . "RecName: Full=Serine/threonine-protein kinase PLK4; AltName: Full=Polo-like kinase 4; Short=PLK-4; AltName: Full=Serine/threoni" . . . . . 98.86 970 97.70 98.85 1.54e-49 . . . . 25552 1 23 no SP Q64702 . "RecName: Full=Serine/threonine-protein kinase PLK4; AltName: Full=Polo-like kinase 4; Short=PLK-4; AltName: Full=Serine/threoni" . . . . . 97.73 925 97.67 100.00 9.93e-49 . . . . 25552 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 1 883 GLY . 25552 1 2 884 SER . 25552 1 3 885 ALA . 25552 1 4 886 GLN . 25552 1 5 887 LEU . 25552 1 6 888 LEU . 25552 1 7 889 LYS . 25552 1 8 890 SER . 25552 1 9 891 VAL . 25552 1 10 892 PHE . 25552 1 11 893 VAL . 25552 1 12 894 LYS . 25552 1 13 895 ASN . 25552 1 14 896 VAL . 25552 1 15 897 GLY . 25552 1 16 898 TRP . 25552 1 17 899 ALA . 25552 1 18 900 THR . 25552 1 19 901 GLN . 25552 1 20 902 LEU . 25552 1 21 903 THR . 25552 1 22 904 SER . 25552 1 23 905 GLY . 25552 1 24 906 ALA . 25552 1 25 907 VAL . 25552 1 26 908 TRP . 25552 1 27 909 VAL . 25552 1 28 910 GLN . 25552 1 29 911 PHE . 25552 1 30 912 ASN . 25552 1 31 913 ASP . 25552 1 32 914 GLY . 25552 1 33 915 SER . 25552 1 34 916 GLN . 25552 1 35 917 LEU . 25552 1 36 918 VAL . 25552 1 37 919 VAL . 25552 1 38 920 GLN . 25552 1 39 921 ALA . 25552 1 40 922 GLY . 25552 1 41 923 VAL . 25552 1 42 924 SER . 25552 1 43 925 SER . 25552 1 44 926 ILE . 25552 1 45 927 SER . 25552 1 46 928 TYR . 25552 1 47 929 THR . 25552 1 48 930 SER . 25552 1 49 931 PRO . 25552 1 50 932 ASN . 25552 1 51 933 GLY . 25552 1 52 934 GLN . 25552 1 53 935 THR . 25552 1 54 936 THR . 25552 1 55 937 ARG . 25552 1 56 938 TYR . 25552 1 57 939 GLY . 25552 1 58 940 GLU . 25552 1 59 941 ASN . 25552 1 60 942 GLU . 25552 1 61 943 LYS . 25552 1 62 944 LEU . 25552 1 63 945 PRO . 25552 1 64 946 ASP . 25552 1 65 947 TYR . 25552 1 66 948 ILE . 25552 1 67 949 LYS . 25552 1 68 950 GLN . 25552 1 69 951 LYS . 25552 1 70 952 LEU . 25552 1 71 953 GLN . 25552 1 72 954 CYS . 25552 1 73 955 LEU . 25552 1 74 956 SER . 25552 1 75 957 SER . 25552 1 76 958 ILE . 25552 1 77 959 LEU . 25552 1 78 960 LEU . 25552 1 79 961 MET . 25552 1 80 962 PHE . 25552 1 81 963 SER . 25552 1 82 964 ASN . 25552 1 83 965 PRO . 25552 1 84 966 THR . 25552 1 85 967 PRO . 25552 1 86 968 ASN . 25552 1 87 969 PHE . 25552 1 88 970 HIS . 25552 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 25552 1 . SER 2 2 25552 1 . ALA 3 3 25552 1 . GLN 4 4 25552 1 . LEU 5 5 25552 1 . LEU 6 6 25552 1 . LYS 7 7 25552 1 . SER 8 8 25552 1 . VAL 9 9 25552 1 . PHE 10 10 25552 1 . VAL 11 11 25552 1 . LYS 12 12 25552 1 . ASN 13 13 25552 1 . VAL 14 14 25552 1 . GLY 15 15 25552 1 . TRP 16 16 25552 1 . ALA 17 17 25552 1 . THR 18 18 25552 1 . GLN 19 19 25552 1 . LEU 20 20 25552 1 . THR 21 21 25552 1 . SER 22 22 25552 1 . GLY 23 23 25552 1 . ALA 24 24 25552 1 . VAL 25 25 25552 1 . TRP 26 26 25552 1 . VAL 27 27 25552 1 . GLN 28 28 25552 1 . PHE 29 29 25552 1 . ASN 30 30 25552 1 . ASP 31 31 25552 1 . GLY 32 32 25552 1 . SER 33 33 25552 1 . GLN 34 34 25552 1 . LEU 35 35 25552 1 . VAL 36 36 25552 1 . VAL 37 37 25552 1 . GLN 38 38 25552 1 . ALA 39 39 25552 1 . GLY 40 40 25552 1 . VAL 41 41 25552 1 . SER 42 42 25552 1 . SER 43 43 25552 1 . ILE 44 44 25552 1 . SER 45 45 25552 1 . TYR 46 46 25552 1 . THR 47 47 25552 1 . SER 48 48 25552 1 . PRO 49 49 25552 1 . ASN 50 50 25552 1 . GLY 51 51 25552 1 . GLN 52 52 25552 1 . THR 53 53 25552 1 . THR 54 54 25552 1 . ARG 55 55 25552 1 . TYR 56 56 25552 1 . GLY 57 57 25552 1 . GLU 58 58 25552 1 . ASN 59 59 25552 1 . GLU 60 60 25552 1 . LYS 61 61 25552 1 . LEU 62 62 25552 1 . PRO 63 63 25552 1 . ASP 64 64 25552 1 . TYR 65 65 25552 1 . ILE 66 66 25552 1 . LYS 67 67 25552 1 . GLN 68 68 25552 1 . LYS 69 69 25552 1 . LEU 70 70 25552 1 . GLN 71 71 25552 1 . CYS 72 72 25552 1 . LEU 73 73 25552 1 . SER 74 74 25552 1 . SER 75 75 25552 1 . ILE 76 76 25552 1 . LEU 77 77 25552 1 . LEU 78 78 25552 1 . MET 79 79 25552 1 . PHE 80 80 25552 1 . SER 81 81 25552 1 . ASN 82 82 25552 1 . PRO 83 83 25552 1 . THR 84 84 25552 1 . PRO 85 85 25552 1 . ASN 86 86 25552 1 . PHE 87 87 25552 1 . HIS 88 88 25552 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 25552 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25552 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 25552 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pETG-30A . . . 25552 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Deuterated-triple_labelled_PB3 _Sample.Sf_category sample _Sample.Sf_framecode Deuterated-triple_labelled_PB3 _Sample.Entry_ID 25552 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PLK4-PB3 '[U-2H; U-13C; U-15N]' . . 1 $entity . protein . 0.6 1.2 uM . . . . 25552 1 2 MOPS 'natural abundance' . . . . . buffer 20 . . mM . . . . 25552 1 3 'sodium chloride' 'natural abundance' . . . . . salt 30 . . mM . . . . 25552 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 25552 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25552 1 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25552 1 stop_ save_ save_ILV_PB3_NOESY-type _Sample.Sf_category sample _Sample.Sf_framecode ILV_PB3_NOESY-type _Sample.Entry_ID 25552 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PLK4-PB3 '[U-2H; U-15N; ILV(methyl)-13C,1H]' . . 1 $entity . protein . 0.6 1.2 uM . . . . 25552 2 2 MOPS 'natural abundance' . . . . . buffer 20 . . mM . . . . 25552 2 3 'sodium chloride' 'natural abundance' . . . . . salt 30 . . mM . . . . 25552 2 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 25552 2 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25552 2 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25552 2 stop_ save_ save_ILV_PB3_TOCSY-type _Sample.Sf_category sample _Sample.Sf_framecode ILV_PB3_TOCSY-type _Sample.Entry_ID 25552 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PLK4-PB3 '[U-2H; U-13C; U-15N; ILV(methyl)-1H]' . . 1 $entity . protein 1.2 . . uM . . . . 25552 3 2 MOPS 'natural abundance' . . . . . buffer 20 . . mM . . . . 25552 3 3 'sodium chloride' 'natural abundance' . . . . . salt 30 . . mM . . . . 25552 3 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 25552 3 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25552 3 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25552 3 stop_ save_ save_Deuterated-15N_PB3 _Sample.Sf_category sample _Sample.Sf_framecode Deuterated-15N_PB3 _Sample.Entry_ID 25552 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PLK4-PB3 '[U-2H; U-15N]' . . 1 $entity . protein 0.6 . . uM . . . . 25552 4 2 MOPS 'natural abundance' . . . . . buffer 20 . . mM . . . . 25552 4 3 'sodium chloride' 'natural abundance' . . . . . salt 30 . . mM . . . . 25552 4 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 25552 4 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25552 4 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25552 4 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 25552 _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' 30 . mM 25552 1 pH 7 . pH 25552 1 pressure 1 . atm 25552 1 temperature 293.15 . K 25552 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25552 _Software.ID 1 _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' . . 25552 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25552 1 'data analysis' 25552 1 'peak picking' 25552 1 'structure solution' 25552 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25552 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25552 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25552 2 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 25552 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25552 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25552 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 25552 _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 . 700 . . . 25552 1 2 spectrometer_2 Bruker Avance . 800 . . . 25552 1 3 spectrometer_3 Bruker Avance . 900 . . . 25552 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 25552 _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 $Deuterated-triple_labelled_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 2 '3D HNCO' no . . . . . . . . . . 1 $Deuterated-triple_labelled_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 3 '3D HNCA' no . . . . . . . . . . 1 $Deuterated-triple_labelled_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 4 '3D HNCACB' no . . . . . . . . . . 1 $Deuterated-triple_labelled_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 5 '3D HNCACO' no . . . . . . . . . . 1 $Deuterated-triple_labelled_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $ILV_PB3_NOESY-type isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_3 . . . . . . . . . . . . . . . . 25552 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $ILV_PB3_NOESY-type isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 8 '3D (H)C(CC)-TOCSY-(CO)-15N-HSQC' no . . . . . . . . . . 3 $ILV_PB3_TOCSY-type isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 9 '3D H(C)(CC)-TOCSY-(CO)-15N-HSQC' no . . . . . . . . . . 3 $ILV_PB3_TOCSY-type isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 10 '15N-filtered BPP-LED NMR' no . . . . . . . . . . 4 $Deuterated-15N_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 1 11 '15N-{1H}-Heteronuclear NOE' no . . . . . . . . . . 4 $Deuterated-15N_PB3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_2 . . . . . . . . . . . . . . . . 25552 1 12 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $ILV_PB3_TOCSY-type isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25552 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 25552 _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 . . . . . . . . . 25552 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25552 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25552 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_PB3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_PB3 _Assigned_chem_shift_list.Entry_ID 25552 _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' 1 $Deuterated-triple_labelled_PB3 isotropic 25552 1 2 '3D HNCO' 1 $Deuterated-triple_labelled_PB3 isotropic 25552 1 3 '3D HNCA' 1 $Deuterated-triple_labelled_PB3 isotropic 25552 1 4 '3D HNCACB' 1 $Deuterated-triple_labelled_PB3 isotropic 25552 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 4 4 GLN H H 1 8.23359 0.02 . 1 . . . A 886 GLN H . 25552 1 2 . 1 1 4 4 GLN C C 13 175.229 0.3 . 1 . . . A 886 GLN C . 25552 1 3 . 1 1 4 4 GLN CA C 13 54.844 0.3 . 1 . . . A 886 GLN CA . 25552 1 4 . 1 1 4 4 GLN CB C 13 28.581 0.3 . 1 . . . A 886 GLN CB . 25552 1 5 . 1 1 4 4 GLN N N 15 119.9055 0.3 . 1 . . . A 886 GLN N . 25552 1 6 . 1 1 5 5 LEU H H 1 8.10259 0.02 . 1 . . . A 887 LEU H . 25552 1 7 . 1 1 5 5 LEU HD11 H 1 0.65059 0.02 . 2 . . . A 887 LEU HD11 . 25552 1 8 . 1 1 5 5 LEU HD12 H 1 0.65059 0.02 . 2 . . . A 887 LEU HD12 . 25552 1 9 . 1 1 5 5 LEU HD13 H 1 0.65059 0.02 . 2 . . . A 887 LEU HD13 . 25552 1 10 . 1 1 5 5 LEU HD21 H 1 0.58159 0.02 . 2 . . . A 887 LEU HD21 . 25552 1 11 . 1 1 5 5 LEU HD22 H 1 0.58159 0.02 . 2 . . . A 887 LEU HD22 . 25552 1 12 . 1 1 5 5 LEU HD23 H 1 0.58159 0.02 . 2 . . . A 887 LEU HD23 . 25552 1 13 . 1 1 5 5 LEU C C 13 176.705 0.3 . 1 . . . A 887 LEU C . 25552 1 14 . 1 1 5 5 LEU CA C 13 54.536 0.3 . 1 . . . A 887 LEU CA . 25552 1 15 . 1 1 5 5 LEU CB C 13 40.846 0.3 . 1 . . . A 887 LEU CB . 25552 1 16 . 1 1 5 5 LEU CD1 C 13 24.775 0.3 . 2 . . . A 887 LEU CD1 . 25552 1 17 . 1 1 5 5 LEU CD2 C 13 23.358 0.3 . 2 . . . A 887 LEU CD2 . 25552 1 18 . 1 1 5 5 LEU N N 15 123.2825 0.3 . 1 . . . A 887 LEU N . 25552 1 19 . 1 1 6 6 LEU H H 1 8.03159 0.02 . 1 . . . A 888 LEU H . 25552 1 20 . 1 1 6 6 LEU HD11 H 1 0.72459 0.02 . 2 . . . A 888 LEU HD11 . 25552 1 21 . 1 1 6 6 LEU HD12 H 1 0.72459 0.02 . 2 . . . A 888 LEU HD12 . 25552 1 22 . 1 1 6 6 LEU HD13 H 1 0.72459 0.02 . 2 . . . A 888 LEU HD13 . 25552 1 23 . 1 1 6 6 LEU HD21 H 1 0.76759 0.02 . 2 . . . A 888 LEU HD21 . 25552 1 24 . 1 1 6 6 LEU HD22 H 1 0.76759 0.02 . 2 . . . A 888 LEU HD22 . 25552 1 25 . 1 1 6 6 LEU HD23 H 1 0.76759 0.02 . 2 . . . A 888 LEU HD23 . 25552 1 26 . 1 1 6 6 LEU C C 13 176.48 0.3 . 1 . . . A 888 LEU C . 25552 1 27 . 1 1 6 6 LEU CA C 13 54.323 0.3 . 1 . . . A 888 LEU CA . 25552 1 28 . 1 1 6 6 LEU CB C 13 40.846 0.3 . 1 . . . A 888 LEU CB . 25552 1 29 . 1 1 6 6 LEU CD1 C 13 22.942 0.3 . 2 . . . A 888 LEU CD1 . 25552 1 30 . 1 1 6 6 LEU CD2 C 13 25.129 0.3 . 2 . . . A 888 LEU CD2 . 25552 1 31 . 1 1 6 6 LEU N N 15 123.1005 0.3 . 1 . . . A 888 LEU N . 25552 1 32 . 1 1 7 7 LYS H H 1 8.07359 0.02 . 1 . . . A 889 LYS H . 25552 1 33 . 1 1 7 7 LYS C C 13 174.79 0.3 . 1 . . . A 889 LYS C . 25552 1 34 . 1 1 7 7 LYS CA C 13 55.746 0.3 . 1 . . . A 889 LYS CA . 25552 1 35 . 1 1 7 7 LYS CB C 13 32.355 0.3 . 1 . . . A 889 LYS CB . 25552 1 36 . 1 1 7 7 LYS N N 15 121.5305 0.3 . 1 . . . A 889 LYS N . 25552 1 37 . 1 1 8 8 SER H H 1 8.30759 0.02 . 1 . . . A 890 SER H . 25552 1 38 . 1 1 8 8 SER C C 13 174.401 0.3 . 1 . . . A 890 SER C . 25552 1 39 . 1 1 8 8 SER CA C 13 57.438 0.3 . 1 . . . A 890 SER CA . 25552 1 40 . 1 1 8 8 SER CB C 13 64.62 0.3 . 1 . . . A 890 SER CB . 25552 1 41 . 1 1 8 8 SER N N 15 119.1105 0.3 . 1 . . . A 890 SER N . 25552 1 42 . 1 1 9 9 VAL H H 1 9.61859 0.02 . 1 . . . A 891 VAL H . 25552 1 43 . 1 1 9 9 VAL HG11 H 1 0.79859 0.02 . 2 . . . A 891 VAL HG11 . 25552 1 44 . 1 1 9 9 VAL HG12 H 1 0.79859 0.02 . 2 . . . A 891 VAL HG12 . 25552 1 45 . 1 1 9 9 VAL HG13 H 1 0.79859 0.02 . 2 . . . A 891 VAL HG13 . 25552 1 46 . 1 1 9 9 VAL HG21 H 1 0.79359 0.02 . 2 . . . A 891 VAL HG21 . 25552 1 47 . 1 1 9 9 VAL HG22 H 1 0.79359 0.02 . 2 . . . A 891 VAL HG22 . 25552 1 48 . 1 1 9 9 VAL HG23 H 1 0.79359 0.02 . 2 . . . A 891 VAL HG23 . 25552 1 49 . 1 1 9 9 VAL C C 13 172.834 0.3 . 1 . . . A 891 VAL C . 25552 1 50 . 1 1 9 9 VAL CA C 13 59.647 0.3 . 1 . . . A 891 VAL CA . 25552 1 51 . 1 1 9 9 VAL CB C 13 34.495 0.3 . 1 . . . A 891 VAL CB . 25552 1 52 . 1 1 9 9 VAL CG1 C 13 20.136 0.3 . 2 . . . A 891 VAL CG1 . 25552 1 53 . 1 1 9 9 VAL CG2 C 13 21.079 0.3 . 2 . . . A 891 VAL CG2 . 25552 1 54 . 1 1 9 9 VAL N N 15 123.8845 0.3 . 1 . . . A 891 VAL N . 25552 1 55 . 1 1 10 10 PHE H H 1 8.40359 0.02 . 1 . . . A 892 PHE H . 25552 1 56 . 1 1 10 10 PHE C C 13 174.213 0.3 . 1 . . . A 892 PHE C . 25552 1 57 . 1 1 10 10 PHE CA C 13 56.197 0.3 . 1 . . . A 892 PHE CA . 25552 1 58 . 1 1 10 10 PHE CB C 13 38.141 0.3 . 1 . . . A 892 PHE CB . 25552 1 59 . 1 1 10 10 PHE N N 15 125.7235 0.3 . 1 . . . A 892 PHE N . 25552 1 60 . 1 1 11 11 VAL H H 1 8.27359 0.02 . 1 . . . A 893 VAL H . 25552 1 61 . 1 1 11 11 VAL HG11 H 1 0.51359 0.02 . 2 . . . A 893 VAL HG11 . 25552 1 62 . 1 1 11 11 VAL HG12 H 1 0.51359 0.02 . 2 . . . A 893 VAL HG12 . 25552 1 63 . 1 1 11 11 VAL HG13 H 1 0.51359 0.02 . 2 . . . A 893 VAL HG13 . 25552 1 64 . 1 1 11 11 VAL HG21 H 1 0.56759 0.02 . 2 . . . A 893 VAL HG21 . 25552 1 65 . 1 1 11 11 VAL HG22 H 1 0.56759 0.02 . 2 . . . A 893 VAL HG22 . 25552 1 66 . 1 1 11 11 VAL HG23 H 1 0.56759 0.02 . 2 . . . A 893 VAL HG23 . 25552 1 67 . 1 1 11 11 VAL C C 13 173.975 0.3 . 1 . . . A 893 VAL C . 25552 1 68 . 1 1 11 11 VAL CA C 13 59.914 0.3 . 1 . . . A 893 VAL CA . 25552 1 69 . 1 1 11 11 VAL CB C 13 30.978 0.3 . 1 . . . A 893 VAL CB . 25552 1 70 . 1 1 11 11 VAL CG1 C 13 20.071 0.3 . 2 . . . A 893 VAL CG1 . 25552 1 71 . 1 1 11 11 VAL CG2 C 13 20.623 0.3 . 2 . . . A 893 VAL CG2 . 25552 1 72 . 1 1 11 11 VAL N N 15 130.2135 0.3 . 1 . . . A 893 VAL N . 25552 1 73 . 1 1 12 12 LYS H H 1 8.09959 0.02 . 1 . . . A 894 LYS H . 25552 1 74 . 1 1 12 12 LYS C C 13 176.068 0.3 . 1 . . . A 894 LYS C . 25552 1 75 . 1 1 12 12 LYS CA C 13 57.841 0.3 . 1 . . . A 894 LYS CA . 25552 1 76 . 1 1 12 12 LYS CB C 13 30.908 0.3 . 1 . . . A 894 LYS CB . 25552 1 77 . 1 1 12 12 LYS N N 15 128.2925 0.3 . 1 . . . A 894 LYS N . 25552 1 78 . 1 1 13 13 ASN H H 1 8.42459 0.02 . 1 . . . A 895 ASN H . 25552 1 79 . 1 1 13 13 ASN C C 13 173.837 0.3 . 1 . . . A 895 ASN C . 25552 1 80 . 1 1 13 13 ASN CA C 13 54.731 0.3 . 1 . . . A 895 ASN CA . 25552 1 81 . 1 1 13 13 ASN CB C 13 36.946 0.3 . 1 . . . A 895 ASN CB . 25552 1 82 . 1 1 13 13 ASN N N 15 115.9185 0.3 . 1 . . . A 895 ASN N . 25552 1 83 . 1 1 14 14 VAL H H 1 8.08759 0.02 . 1 . . . A 896 VAL H . 25552 1 84 . 1 1 14 14 VAL HG11 H 1 0.69559 0.02 . 2 . . . A 896 VAL HG11 . 25552 1 85 . 1 1 14 14 VAL HG12 H 1 0.69559 0.02 . 2 . . . A 896 VAL HG12 . 25552 1 86 . 1 1 14 14 VAL HG13 H 1 0.69559 0.02 . 2 . . . A 896 VAL HG13 . 25552 1 87 . 1 1 14 14 VAL HG21 H 1 0.75659 0.02 . 2 . . . A 896 VAL HG21 . 25552 1 88 . 1 1 14 14 VAL HG22 H 1 0.75659 0.02 . 2 . . . A 896 VAL HG22 . 25552 1 89 . 1 1 14 14 VAL HG23 H 1 0.75659 0.02 . 2 . . . A 896 VAL HG23 . 25552 1 90 . 1 1 14 14 VAL C C 13 174.815 0.3 . 1 . . . A 896 VAL C . 25552 1 91 . 1 1 14 14 VAL CA C 13 64.168 0.3 . 1 . . . A 896 VAL CA . 25552 1 92 . 1 1 14 14 VAL CB C 13 33.361 0.3 . 1 . . . A 896 VAL CB . 25552 1 93 . 1 1 14 14 VAL CG1 C 13 20.899 0.3 . 2 . . . A 896 VAL CG1 . 25552 1 94 . 1 1 14 14 VAL CG2 C 13 21.2 0.3 . 2 . . . A 896 VAL CG2 . 25552 1 95 . 1 1 14 14 VAL N N 15 120.1705 0.3 . 1 . . . A 896 VAL N . 25552 1 96 . 1 1 15 15 GLY H H 1 7.98459 0.02 . 1 . . . A 897 GLY H . 25552 1 97 . 1 1 15 15 GLY C C 13 170.039 0.3 . 1 . . . A 897 GLY C . 25552 1 98 . 1 1 15 15 GLY CA C 13 44.768 0.3 . 1 . . . A 897 GLY CA . 25552 1 99 . 1 1 15 15 GLY N N 15 107.8175 0.3 . 1 . . . A 897 GLY N . 25552 1 100 . 1 1 16 16 TRP H H 1 8.28559 0.02 . 1 . . . A 898 TRP H . 25552 1 101 . 1 1 16 16 TRP HE1 H 1 9.56859 0.02 . 1 . . . A 898 TRP HE1 . 25552 1 102 . 1 1 16 16 TRP C C 13 173.85 0.3 . 1 . . . A 898 TRP C . 25552 1 103 . 1 1 16 16 TRP CA C 13 55.445 0.3 . 1 . . . A 898 TRP CA . 25552 1 104 . 1 1 16 16 TRP CB C 13 30.153 0.3 . 1 . . . A 898 TRP CB . 25552 1 105 . 1 1 16 16 TRP N N 15 121.0355 0.3 . 1 . . . A 898 TRP N . 25552 1 106 . 1 1 16 16 TRP NE1 N 15 130.8735 0.3 . 1 . . . A 898 TRP NE1 . 25552 1 107 . 1 1 17 17 ALA H H 1 9.40559 0.02 . 1 . . . A 899 ALA H . 25552 1 108 . 1 1 17 17 ALA C C 13 175.68 0.3 . 1 . . . A 899 ALA C . 25552 1 109 . 1 1 17 17 ALA CA C 13 49.753 0.3 . 1 . . . A 899 ALA CA . 25552 1 110 . 1 1 17 17 ALA CB C 13 21.531 0.3 . 1 . . . A 899 ALA CB . 25552 1 111 . 1 1 17 17 ALA N N 15 123.9345 0.3 . 1 . . . A 899 ALA N . 25552 1 112 . 1 1 18 18 THR H H 1 9.05259 0.02 . 1 . . . A 900 THR H . 25552 1 113 . 1 1 18 18 THR C C 13 172.91 0.3 . 1 . . . A 900 THR C . 25552 1 114 . 1 1 18 18 THR CA C 13 61.085 0.3 . 1 . . . A 900 THR CA . 25552 1 115 . 1 1 18 18 THR CB C 13 71.161 0.3 . 1 . . . A 900 THR CB . 25552 1 116 . 1 1 18 18 THR N N 15 119.6315 0.3 . 1 . . . A 900 THR N . 25552 1 117 . 1 1 19 19 GLN H H 1 8.58959 0.02 . 1 . . . A 901 GLN H . 25552 1 118 . 1 1 19 19 GLN C C 13 174.552 0.3 . 1 . . . A 901 GLN C . 25552 1 119 . 1 1 19 19 GLN CA C 13 54.581 0.3 . 1 . . . A 901 GLN CA . 25552 1 120 . 1 1 19 19 GLN CB C 13 28.329 0.3 . 1 . . . A 901 GLN CB . 25552 1 121 . 1 1 19 19 GLN N N 15 127.7515 0.3 . 1 . . . A 901 GLN N . 25552 1 122 . 1 1 20 20 LEU H H 1 8.75559 0.02 . 1 . . . A 902 LEU H . 25552 1 123 . 1 1 20 20 LEU HD11 H 1 0.66459 0.02 . 2 . . . A 902 LEU HD11 . 25552 1 124 . 1 1 20 20 LEU HD12 H 1 0.66459 0.02 . 2 . . . A 902 LEU HD12 . 25552 1 125 . 1 1 20 20 LEU HD13 H 1 0.66459 0.02 . 2 . . . A 902 LEU HD13 . 25552 1 126 . 1 1 20 20 LEU HD21 H 1 0.76659 0.02 . 2 . . . A 902 LEU HD21 . 25552 1 127 . 1 1 20 20 LEU HD22 H 1 0.76659 0.02 . 2 . . . A 902 LEU HD22 . 25552 1 128 . 1 1 20 20 LEU HD23 H 1 0.76659 0.02 . 2 . . . A 902 LEU HD23 . 25552 1 129 . 1 1 20 20 LEU C C 13 179.464 0.3 . 1 . . . A 902 LEU C . 25552 1 130 . 1 1 20 20 LEU CA C 13 53.453 0.3 . 1 . . . A 902 LEU CA . 25552 1 131 . 1 1 20 20 LEU CB C 13 41.16 0.3 . 1 . . . A 902 LEU CB . 25552 1 132 . 1 1 20 20 LEU CD1 C 13 25.185 0.3 . 2 . . . A 902 LEU CD1 . 25552 1 133 . 1 1 20 20 LEU CD2 C 13 22.612 0.3 . 2 . . . A 902 LEU CD2 . 25552 1 134 . 1 1 20 20 LEU N N 15 126.8145 0.3 . 1 . . . A 902 LEU N . 25552 1 135 . 1 1 21 21 THR H H 1 8.65559 0.02 . 1 . . . A 903 THR H . 25552 1 136 . 1 1 21 21 THR CA C 13 64.448 0.3 . 1 . . . A 903 THR CA . 25552 1 137 . 1 1 21 21 THR CB C 13 68.056 0.3 . 1 . . . A 903 THR CB . 25552 1 138 . 1 1 21 21 THR N N 15 114.8775 0.3 . 1 . . . A 903 THR N . 25552 1 139 . 1 1 22 22 SER H H 1 7.59259 0.02 . 1 . . . A 904 SER H . 25552 1 140 . 1 1 22 22 SER C C 13 175.241 0.3 . 1 . . . A 904 SER C . 25552 1 141 . 1 1 22 22 SER CA C 13 57.847 0.3 . 1 . . . A 904 SER CA . 25552 1 142 . 1 1 22 22 SER CB C 13 63.234 0.3 . 1 . . . A 904 SER CB . 25552 1 143 . 1 1 22 22 SER N N 15 113.1145 0.3 . 1 . . . A 904 SER N . 25552 1 144 . 1 1 23 23 GLY H H 1 8.07859 0.02 . 1 . . . A 905 GLY H . 25552 1 145 . 1 1 23 23 GLY C C 13 173.724 0.3 . 1 . . . A 905 GLY C . 25552 1 146 . 1 1 23 23 GLY CA C 13 44.166 0.3 . 1 . . . A 905 GLY CA . 25552 1 147 . 1 1 23 23 GLY N N 15 110.7435 0.3 . 1 . . . A 905 GLY N . 25552 1 148 . 1 1 24 24 ALA H H 1 7.32459 0.02 . 1 . . . A 906 ALA H . 25552 1 149 . 1 1 24 24 ALA C C 13 174.84 0.3 . 1 . . . A 906 ALA C . 25552 1 150 . 1 1 24 24 ALA CA C 13 51.31 0.3 . 1 . . . A 906 ALA CA . 25552 1 151 . 1 1 24 24 ALA CB C 13 18.832 0.3 . 1 . . . A 906 ALA CB . 25552 1 152 . 1 1 24 24 ALA N N 15 123.2275 0.3 . 1 . . . A 906 ALA N . 25552 1 153 . 1 1 25 25 VAL H H 1 8.62459 0.02 . 1 . . . A 907 VAL H . 25552 1 154 . 1 1 25 25 VAL HG11 H 1 0.77159 0.02 . 2 . . . A 907 VAL HG11 . 25552 1 155 . 1 1 25 25 VAL HG12 H 1 0.77159 0.02 . 2 . . . A 907 VAL HG12 . 25552 1 156 . 1 1 25 25 VAL HG13 H 1 0.77159 0.02 . 2 . . . A 907 VAL HG13 . 25552 1 157 . 1 1 25 25 VAL HG21 H 1 0.64559 0.02 . 2 . . . A 907 VAL HG21 . 25552 1 158 . 1 1 25 25 VAL HG22 H 1 0.64559 0.02 . 2 . . . A 907 VAL HG22 . 25552 1 159 . 1 1 25 25 VAL HG23 H 1 0.64559 0.02 . 2 . . . A 907 VAL HG23 . 25552 1 160 . 1 1 25 25 VAL C C 13 173.173 0.3 . 1 . . . A 907 VAL C . 25552 1 161 . 1 1 25 25 VAL CA C 13 60.784 0.3 . 1 . . . A 907 VAL CA . 25552 1 162 . 1 1 25 25 VAL CB C 13 33.11 0.3 . 1 . . . A 907 VAL CB . 25552 1 163 . 1 1 25 25 VAL CG1 C 13 21.846 0.3 . 2 . . . A 907 VAL CG1 . 25552 1 164 . 1 1 25 25 VAL CG2 C 13 20.953 0.3 . 2 . . . A 907 VAL CG2 . 25552 1 165 . 1 1 25 25 VAL N N 15 119.5105 0.3 . 1 . . . A 907 VAL N . 25552 1 166 . 1 1 26 26 TRP H H 1 9.21759 0.02 . 1 . . . A 908 TRP H . 25552 1 167 . 1 1 26 26 TRP HE1 H 1 10.38959 0.02 . 1 . . . A 908 TRP HE1 . 25552 1 168 . 1 1 26 26 TRP C C 13 174.571 0.3 . 1 . . . A 908 TRP C . 25552 1 169 . 1 1 26 26 TRP CA C 13 52.448 0.3 . 1 . . . A 908 TRP CA . 25552 1 170 . 1 1 26 26 TRP CB C 13 30.216 0.3 . 1 . . . A 908 TRP CB . 25552 1 171 . 1 1 26 26 TRP N N 15 129.6025 0.3 . 1 . . . A 908 TRP N . 25552 1 172 . 1 1 26 26 TRP NE1 N 15 129.2165 0.3 . 1 . . . A 908 TRP NE1 . 25552 1 173 . 1 1 27 27 VAL H H 1 9.79859 0.02 . 1 . . . A 909 VAL H . 25552 1 174 . 1 1 27 27 VAL HG11 H 1 -0.38941 0.02 . 2 . . . A 909 VAL HG11 . 25552 1 175 . 1 1 27 27 VAL HG12 H 1 -0.38941 0.02 . 2 . . . A 909 VAL HG12 . 25552 1 176 . 1 1 27 27 VAL HG13 H 1 -0.38941 0.02 . 2 . . . A 909 VAL HG13 . 25552 1 177 . 1 1 27 27 VAL HG21 H 1 0.59459 0.02 . 2 . . . A 909 VAL HG21 . 25552 1 178 . 1 1 27 27 VAL HG22 H 1 0.59459 0.02 . 2 . . . A 909 VAL HG22 . 25552 1 179 . 1 1 27 27 VAL HG23 H 1 0.59459 0.02 . 2 . . . A 909 VAL HG23 . 25552 1 180 . 1 1 27 27 VAL C C 13 173.937 0.3 . 1 . . . A 909 VAL C . 25552 1 181 . 1 1 27 27 VAL CA C 13 59.936 0.3 . 1 . . . A 909 VAL CA . 25552 1 182 . 1 1 27 27 VAL CB C 13 31.914 0.3 . 1 . . . A 909 VAL CB . 25552 1 183 . 1 1 27 27 VAL CG1 C 13 19.555 0.3 . 2 . . . A 909 VAL CG1 . 25552 1 184 . 1 1 27 27 VAL CG2 C 13 20.9 0.3 . 2 . . . A 909 VAL CG2 . 25552 1 185 . 1 1 27 27 VAL N N 15 130.2705 0.3 . 1 . . . A 909 VAL N . 25552 1 186 . 1 1 28 28 GLN H H 1 8.50259 0.02 . 1 . . . A 910 GLN H . 25552 1 187 . 1 1 28 28 GLN C C 13 175.204 0.3 . 1 . . . A 910 GLN C . 25552 1 188 . 1 1 28 28 GLN CA C 13 52.626 0.3 . 1 . . . A 910 GLN CA . 25552 1 189 . 1 1 28 28 GLN CB C 13 28.581 0.3 . 1 . . . A 910 GLN CB . 25552 1 190 . 1 1 28 28 GLN N N 15 127.2825 0.3 . 1 . . . A 910 GLN N . 25552 1 191 . 1 1 29 29 PHE H H 1 8.72259 0.02 . 1 . . . A 911 PHE H . 25552 1 192 . 1 1 29 29 PHE C C 13 179.202 0.3 . 1 . . . A 911 PHE C . 25552 1 193 . 1 1 29 29 PHE CA C 13 59.431 0.3 . 1 . . . A 911 PHE CA . 25552 1 194 . 1 1 29 29 PHE CB C 13 39.588 0.3 . 1 . . . A 911 PHE CB . 25552 1 195 . 1 1 29 29 PHE N N 15 121.5305 0.3 . 1 . . . A 911 PHE N . 25552 1 196 . 1 1 30 30 ASN H H 1 8.71459 0.02 . 1 . . . A 912 ASN H . 25552 1 197 . 1 1 30 30 ASN C C 13 174.376 0.3 . 1 . . . A 912 ASN C . 25552 1 198 . 1 1 30 30 ASN CA C 13 54.13 0.3 . 1 . . . A 912 ASN CA . 25552 1 199 . 1 1 30 30 ASN CB C 13 36.82 0.3 . 1 . . . A 912 ASN CB . 25552 1 200 . 1 1 30 30 ASN N N 15 120.173 0.3 . 1 . . . A 912 ASN N . 25552 1 201 . 1 1 31 31 ASP H H 1 7.45059 0.02 . 1 . . . A 913 ASP H . 25552 1 202 . 1 1 31 31 ASP C C 13 176.505 0.3 . 1 . . . A 913 ASP C . 25552 1 203 . 1 1 31 31 ASP CA C 13 52.024 0.3 . 1 . . . A 913 ASP CA . 25552 1 204 . 1 1 31 31 ASP CB C 13 39.246 0.3 . 1 . . . A 913 ASP CB . 25552 1 205 . 1 1 31 31 ASP N N 15 115.1315 0.3 . 1 . . . A 913 ASP N . 25552 1 206 . 1 1 32 32 GLY H H 1 7.44759 0.02 . 1 . . . A 914 GLY H . 25552 1 207 . 1 1 32 32 GLY C C 13 174.1 0.3 . 1 . . . A 914 GLY C . 25552 1 208 . 1 1 32 32 GLY CA C 13 44.091 0.3 . 1 . . . A 914 GLY CA . 25552 1 209 . 1 1 32 32 GLY N N 15 108.2205 0.3 . 1 . . . A 914 GLY N . 25552 1 210 . 1 1 33 33 SER H H 1 8.13759 0.02 . 1 . . . A 915 SER H . 25552 1 211 . 1 1 33 33 SER C C 13 172.935 0.3 . 1 . . . A 915 SER C . 25552 1 212 . 1 1 33 33 SER CA C 13 57.739 0.3 . 1 . . . A 915 SER CA . 25552 1 213 . 1 1 33 33 SER CB C 13 64.935 0.3 . 1 . . . A 915 SER CB . 25552 1 214 . 1 1 33 33 SER N N 15 118.2565 0.3 . 1 . . . A 915 SER N . 25552 1 215 . 1 1 34 34 GLN H H 1 8.77959 0.02 . 1 . . . A 916 GLN H . 25552 1 216 . 1 1 34 34 GLN C C 13 174.321 0.3 . 1 . . . A 916 GLN C . 25552 1 217 . 1 1 34 34 GLN CA C 13 54.023 0.3 . 1 . . . A 916 GLN CA . 25552 1 218 . 1 1 34 34 GLN CB C 13 34.116 0.3 . 1 . . . A 916 GLN CB . 25552 1 219 . 1 1 34 34 GLN N N 15 114.6505 0.3 . 1 . . . A 916 GLN N . 25552 1 220 . 1 1 35 35 LEU H H 1 9.09059 0.02 . 1 . . . A 917 LEU H . 25552 1 221 . 1 1 35 35 LEU HD11 H 1 1.01059 0.02 . 2 . . . A 917 LEU HD11 . 25552 1 222 . 1 1 35 35 LEU HD12 H 1 1.01059 0.02 . 2 . . . A 917 LEU HD12 . 25552 1 223 . 1 1 35 35 LEU HD13 H 1 1.01059 0.02 . 2 . . . A 917 LEU HD13 . 25552 1 224 . 1 1 35 35 LEU HD21 H 1 1.02759 0.02 . 2 . . . A 917 LEU HD21 . 25552 1 225 . 1 1 35 35 LEU HD22 H 1 1.02759 0.02 . 2 . . . A 917 LEU HD22 . 25552 1 226 . 1 1 35 35 LEU HD23 H 1 1.02759 0.02 . 2 . . . A 917 LEU HD23 . 25552 1 227 . 1 1 35 35 LEU C C 13 175.254 0.3 . 1 . . . A 917 LEU C . 25552 1 228 . 1 1 35 35 LEU CA C 13 53.265 0.3 . 1 . . . A 917 LEU CA . 25552 1 229 . 1 1 35 35 LEU CB C 13 47.725 0.3 . 1 . . . A 917 LEU CB . 25552 1 230 . 1 1 35 35 LEU CD1 C 13 26.651 0.3 . 2 . . . A 917 LEU CD1 . 25552 1 231 . 1 1 35 35 LEU CD2 C 13 25.639 0.3 . 2 . . . A 917 LEU CD2 . 25552 1 232 . 1 1 35 35 LEU N N 15 120.3055 0.3 . 1 . . . A 917 LEU N . 25552 1 233 . 1 1 36 36 VAL H H 1 8.99059 0.02 . 1 . . . A 918 VAL H . 25552 1 234 . 1 1 36 36 VAL HG11 H 1 0.69559 0.02 . 2 . . . A 918 VAL HG11 . 25552 1 235 . 1 1 36 36 VAL HG12 H 1 0.69559 0.02 . 2 . . . A 918 VAL HG12 . 25552 1 236 . 1 1 36 36 VAL HG13 H 1 0.69559 0.02 . 2 . . . A 918 VAL HG13 . 25552 1 237 . 1 1 36 36 VAL HG21 H 1 0.82859 0.02 . 2 . . . A 918 VAL HG21 . 25552 1 238 . 1 1 36 36 VAL HG22 H 1 0.82859 0.02 . 2 . . . A 918 VAL HG22 . 25552 1 239 . 1 1 36 36 VAL HG23 H 1 0.82859 0.02 . 2 . . . A 918 VAL HG23 . 25552 1 240 . 1 1 36 36 VAL C C 13 175.931 0.3 . 1 . . . A 918 VAL C . 25552 1 241 . 1 1 36 36 VAL CA C 13 61.348 0.3 . 1 . . . A 918 VAL CA . 25552 1 242 . 1 1 36 36 VAL CB C 13 32.984 0.3 . 1 . . . A 918 VAL CB . 25552 1 243 . 1 1 36 36 VAL CG1 C 13 21.332 0.3 . 2 . . . A 918 VAL CG1 . 25552 1 244 . 1 1 36 36 VAL CG2 C 13 21.51 0.3 . 2 . . . A 918 VAL CG2 . 25552 1 245 . 1 1 36 36 VAL N N 15 122.9585 0.3 . 1 . . . A 918 VAL N . 25552 1 246 . 1 1 37 37 VAL H H 1 9.19359 0.02 . 1 . . . A 919 VAL H . 25552 1 247 . 1 1 37 37 VAL HG11 H 1 0.97959 0.02 . 2 . . . A 919 VAL HG11 . 25552 1 248 . 1 1 37 37 VAL HG12 H 1 0.97959 0.02 . 2 . . . A 919 VAL HG12 . 25552 1 249 . 1 1 37 37 VAL HG13 H 1 0.97959 0.02 . 2 . . . A 919 VAL HG13 . 25552 1 250 . 1 1 37 37 VAL HG21 H 1 0.90559 0.02 . 2 . . . A 919 VAL HG21 . 25552 1 251 . 1 1 37 37 VAL HG22 H 1 0.90559 0.02 . 2 . . . A 919 VAL HG22 . 25552 1 252 . 1 1 37 37 VAL HG23 H 1 0.90559 0.02 . 2 . . . A 919 VAL HG23 . 25552 1 253 . 1 1 37 37 VAL C C 13 174.539 0.3 . 1 . . . A 919 VAL C . 25552 1 254 . 1 1 37 37 VAL CA C 13 59.619 0.3 . 1 . . . A 919 VAL CA . 25552 1 255 . 1 1 37 37 VAL CB C 13 33.047 0.3 . 1 . . . A 919 VAL CB . 25552 1 256 . 1 1 37 37 VAL CG1 C 13 21.14 0.3 . 2 . . . A 919 VAL CG1 . 25552 1 257 . 1 1 37 37 VAL CG2 C 13 20.589 0.3 . 2 . . . A 919 VAL CG2 . 25552 1 258 . 1 1 37 37 VAL N N 15 127.4745 0.3 . 1 . . . A 919 VAL N . 25552 1 259 . 1 1 38 38 GLN H H 1 8.66159 0.02 . 1 . . . A 920 GLN H . 25552 1 260 . 1 1 38 38 GLN C C 13 174.802 0.3 . 1 . . . A 920 GLN C . 25552 1 261 . 1 1 38 38 GLN CA C 13 54.589 0.3 . 1 . . . A 920 GLN CA . 25552 1 262 . 1 1 38 38 GLN CB C 13 28.895 0.3 . 1 . . . A 920 GLN CB . 25552 1 263 . 1 1 38 38 GLN N N 15 125.1755 0.3 . 1 . . . A 920 GLN N . 25552 1 264 . 1 1 39 39 ALA H H 1 8.59759 0.02 . 1 . . . A 921 ALA H . 25552 1 265 . 1 1 39 39 ALA C C 13 178.827 0.3 . 1 . . . A 921 ALA C . 25552 1 266 . 1 1 39 39 ALA CA C 13 52.776 0.3 . 1 . . . A 921 ALA CA . 25552 1 267 . 1 1 39 39 ALA CB C 13 12.926 0.3 . 1 . . . A 921 ALA CB . 25552 1 268 . 1 1 39 39 ALA N N 15 126.1515 0.3 . 1 . . . A 921 ALA N . 25552 1 269 . 1 1 40 40 GLY H H 1 8.79359 0.02 . 1 . . . A 922 GLY H . 25552 1 270 . 1 1 40 40 GLY C C 13 173.872 0.3 . 1 . . . A 922 GLY C . 25552 1 271 . 1 1 40 40 GLY CA C 13 45.031 0.3 . 1 . . . A 922 GLY CA . 25552 1 272 . 1 1 40 40 GLY N N 15 111.4055 0.3 . 1 . . . A 922 GLY N . 25552 1 273 . 1 1 41 41 VAL H H 1 7.99259 0.02 . 1 . . . A 923 VAL H . 25552 1 274 . 1 1 41 41 VAL HG11 H 1 0.90459 0.02 . 2 . . . A 923 VAL HG11 . 25552 1 275 . 1 1 41 41 VAL HG12 H 1 0.90459 0.02 . 2 . . . A 923 VAL HG12 . 25552 1 276 . 1 1 41 41 VAL HG13 H 1 0.90459 0.02 . 2 . . . A 923 VAL HG13 . 25552 1 277 . 1 1 41 41 VAL HG21 H 1 0.74359 0.02 . 2 . . . A 923 VAL HG21 . 25552 1 278 . 1 1 41 41 VAL HG22 H 1 0.74359 0.02 . 2 . . . A 923 VAL HG22 . 25552 1 279 . 1 1 41 41 VAL HG23 H 1 0.74359 0.02 . 2 . . . A 923 VAL HG23 . 25552 1 280 . 1 1 41 41 VAL C C 13 175.944 0.3 . 1 . . . A 923 VAL C . 25552 1 281 . 1 1 41 41 VAL CA C 13 61.16 0.3 . 1 . . . A 923 VAL CA . 25552 1 282 . 1 1 41 41 VAL CB C 13 30.845 0.3 . 1 . . . A 923 VAL CB . 25552 1 283 . 1 1 41 41 VAL CG1 C 13 21.971 0.3 . 2 . . . A 923 VAL CG1 . 25552 1 284 . 1 1 41 41 VAL CG2 C 13 20.527 0.3 . 2 . . . A 923 VAL CG2 . 25552 1 285 . 1 1 41 41 VAL N N 15 119.2435 0.3 . 1 . . . A 923 VAL N . 25552 1 286 . 1 1 42 42 SER H H 1 8.11659 0.02 . 1 . . . A 924 SER H . 25552 1 287 . 1 1 42 42 SER CA C 13 58.439 0.3 . 1 . . . A 924 SER CA . 25552 1 288 . 1 1 42 42 SER CB C 13 62.333 0.3 . 1 . . . A 924 SER CB . 25552 1 289 . 1 1 42 42 SER N N 15 118.0245 0.3 . 1 . . . A 924 SER N . 25552 1 290 . 1 1 43 43 SER H H 1 7.42259 0.02 . 1 . . . A 925 SER H . 25552 1 291 . 1 1 43 43 SER C C 13 173.511 0.3 . 1 . . . A 925 SER C . 25552 1 292 . 1 1 43 43 SER CA C 13 57.278 0.3 . 1 . . . A 925 SER CA . 25552 1 293 . 1 1 43 43 SER CB C 13 63.606 0.3 . 1 . . . A 925 SER CB . 25552 1 294 . 1 1 43 43 SER N N 15 114.3045 0.3 . 1 . . . A 925 SER N . 25552 1 295 . 1 1 44 44 ILE H H 1 8.69159 0.02 . 1 . . . A 926 ILE H . 25552 1 296 . 1 1 44 44 ILE HD11 H 1 0.76659 0.02 . 1 . . . A 926 ILE HD11 . 25552 1 297 . 1 1 44 44 ILE HD12 H 1 0.76659 0.02 . 1 . . . A 926 ILE HD12 . 25552 1 298 . 1 1 44 44 ILE HD13 H 1 0.76659 0.02 . 1 . . . A 926 ILE HD13 . 25552 1 299 . 1 1 44 44 ILE C C 13 174.903 0.3 . 1 . . . A 926 ILE C . 25552 1 300 . 1 1 44 44 ILE CA C 13 59.393 0.3 . 1 . . . A 926 ILE CA . 25552 1 301 . 1 1 44 44 ILE CB C 13 41.286 0.3 . 1 . . . A 926 ILE CB . 25552 1 302 . 1 1 44 44 ILE CD1 C 13 14.461 0.3 . 1 . . . A 926 ILE CD1 . 25552 1 303 . 1 1 44 44 ILE N N 15 121.2265 0.3 . 1 . . . A 926 ILE N . 25552 1 304 . 1 1 45 45 SER H H 1 8.53359 0.02 . 1 . . . A 927 SER H . 25552 1 305 . 1 1 45 45 SER C C 13 173.173 0.3 . 1 . . . A 927 SER C . 25552 1 306 . 1 1 45 45 SER CA C 13 56.536 0.3 . 1 . . . A 927 SER CA . 25552 1 307 . 1 1 45 45 SER CB C 13 63.677 0.3 . 1 . . . A 927 SER CB . 25552 1 308 . 1 1 45 45 SER N N 15 119.109 0.3 . 1 . . . A 927 SER N . 25552 1 309 . 1 1 46 46 TYR H H 1 9.43059 0.02 . 1 . . . A 928 TYR H . 25552 1 310 . 1 1 46 46 TYR C C 13 173.649 0.3 . 1 . . . A 928 TYR C . 25552 1 311 . 1 1 46 46 TYR CA C 13 56.043 0.3 . 1 . . . A 928 TYR CA . 25552 1 312 . 1 1 46 46 TYR CB C 13 41.786 0.3 . 1 . . . A 928 TYR CB . 25552 1 313 . 1 1 46 46 TYR N N 15 129.6055 0.3 . 1 . . . A 928 TYR N . 25552 1 314 . 1 1 47 47 THR H H 1 8.81359 0.02 . 1 . . . A 929 THR H . 25552 1 315 . 1 1 47 47 THR C C 13 173.098 0.3 . 1 . . . A 929 THR C . 25552 1 316 . 1 1 47 47 THR CA C 13 60.258 0.3 . 1 . . . A 929 THR CA . 25552 1 317 . 1 1 47 47 THR CB C 13 69.652 0.3 . 1 . . . A 929 THR CB . 25552 1 318 . 1 1 47 47 THR N N 15 125.6005 0.3 . 1 . . . A 929 THR N . 25552 1 319 . 1 1 48 48 SER H H 1 8.70759 0.02 . 1 . . . A 930 SER H . 25552 1 320 . 1 1 48 48 SER C C 13 174.233 0.3 . 1 . . . A 930 SER C . 25552 1 321 . 1 1 48 48 SER CA C 13 56.31 0.3 . 1 . . . A 930 SER CA . 25552 1 322 . 1 1 48 48 SER CB C 13 62.167 0.3 . 1 . . . A 930 SER CB . 25552 1 323 . 1 1 48 48 SER N N 15 122.4335 0.3 . 1 . . . A 930 SER N . 25552 1 324 . 1 1 51 51 GLY H H 1 8.10859 0.02 . 1 . . . A 933 GLY H . 25552 1 325 . 1 1 51 51 GLY C C 13 174.075 0.3 . 1 . . . A 933 GLY C . 25552 1 326 . 1 1 51 51 GLY CA C 13 45.144 0.3 . 1 . . . A 933 GLY CA . 25552 1 327 . 1 1 51 51 GLY N N 15 108.0995 0.3 . 1 . . . A 933 GLY N . 25552 1 328 . 1 1 52 52 GLN H H 1 7.58359 0.02 . 1 . . . A 934 GLN H . 25552 1 329 . 1 1 52 52 GLN C C 13 176.244 0.3 . 1 . . . A 934 GLN C . 25552 1 330 . 1 1 52 52 GLN CA C 13 54.994 0.3 . 1 . . . A 934 GLN CA . 25552 1 331 . 1 1 52 52 GLN CB C 13 28.078 0.3 . 1 . . . A 934 GLN CB . 25552 1 332 . 1 1 52 52 GLN N N 15 120.5735 0.3 . 1 . . . A 934 GLN N . 25552 1 333 . 1 1 53 53 THR H H 1 9.22459 0.02 . 1 . . . A 935 THR H . 25552 1 334 . 1 1 53 53 THR C C 13 174.314 0.3 . 1 . . . A 935 THR C . 25552 1 335 . 1 1 53 53 THR CA C 13 61.696 0.3 . 1 . . . A 935 THR CA . 25552 1 336 . 1 1 53 53 THR CB C 13 69.337 0.3 . 1 . . . A 935 THR CB . 25552 1 337 . 1 1 53 53 THR N N 15 127.7445 0.3 . 1 . . . A 935 THR N . 25552 1 338 . 1 1 54 54 THR H H 1 9.56859 0.02 . 1 . . . A 936 THR H . 25552 1 339 . 1 1 54 54 THR C C 13 171.506 0.3 . 1 . . . A 936 THR C . 25552 1 340 . 1 1 54 54 THR CA C 13 61.356 0.3 . 1 . . . A 936 THR CA . 25552 1 341 . 1 1 54 54 THR CB C 13 70.92 0.3 . 1 . . . A 936 THR CB . 25552 1 342 . 1 1 54 54 THR N N 15 124.6235 0.3 . 1 . . . A 936 THR N . 25552 1 343 . 1 1 55 55 ARG H H 1 8.42559 0.02 . 1 . . . A 937 ARG H . 25552 1 344 . 1 1 55 55 ARG C C 13 174.845 0.3 . 1 . . . A 937 ARG C . 25552 1 345 . 1 1 55 55 ARG CA C 13 54.037 0.3 . 1 . . . A 937 ARG CA . 25552 1 346 . 1 1 55 55 ARG CB C 13 30.594 0.3 . 1 . . . A 937 ARG CB . 25552 1 347 . 1 1 55 55 ARG N N 15 126.0185 0.3 . 1 . . . A 937 ARG N . 25552 1 348 . 1 1 56 56 TYR H H 1 8.95859 0.02 . 1 . . . A 938 TYR H . 25552 1 349 . 1 1 56 56 TYR C C 13 175.831 0.3 . 1 . . . A 938 TYR C . 25552 1 350 . 1 1 56 56 TYR CA C 13 56.761 0.3 . 1 . . . A 938 TYR CA . 25552 1 351 . 1 1 56 56 TYR CB C 13 40.343 0.3 . 1 . . . A 938 TYR CB . 25552 1 352 . 1 1 56 56 TYR N N 15 123.2295 0.3 . 1 . . . A 938 TYR N . 25552 1 353 . 1 1 57 57 GLY H H 1 9.17659 0.02 . 1 . . . A 939 GLY H . 25552 1 354 . 1 1 57 57 GLY C C 13 174.258 0.3 . 1 . . . A 939 GLY C . 25552 1 355 . 1 1 57 57 GLY CA C 13 43.355 0.3 . 1 . . . A 939 GLY CA . 25552 1 356 . 1 1 57 57 GLY N N 15 111.9205 0.3 . 1 . . . A 939 GLY N . 25552 1 357 . 1 1 58 58 GLU H H 1 8.41859 0.02 . 1 . . . A 940 GLU H . 25552 1 358 . 1 1 58 58 GLU C C 13 176.892 0.3 . 1 . . . A 940 GLU C . 25552 1 359 . 1 1 58 58 GLU CA C 13 57.588 0.3 . 1 . . . A 940 GLU CA . 25552 1 360 . 1 1 58 58 GLU CB C 13 28.581 0.3 . 1 . . . A 940 GLU CB . 25552 1 361 . 1 1 58 58 GLU N N 15 120.0365 0.3 . 1 . . . A 940 GLU N . 25552 1 362 . 1 1 59 59 ASN H H 1 8.78559 0.02 . 1 . . . A 941 ASN H . 25552 1 363 . 1 1 59 59 ASN C C 13 174.633 0.3 . 1 . . . A 941 ASN C . 25552 1 364 . 1 1 59 59 ASN CA C 13 53.25 0.3 . 1 . . . A 941 ASN CA . 25552 1 365 . 1 1 59 59 ASN CB C 13 37.324 0.3 . 1 . . . A 941 ASN CB . 25552 1 366 . 1 1 59 59 ASN N N 15 116.7205 0.3 . 1 . . . A 941 ASN N . 25552 1 367 . 1 1 60 60 GLU H H 1 7.54359 0.02 . 1 . . . A 942 GLU H . 25552 1 368 . 1 1 60 60 GLU C C 13 175.619 0.3 . 1 . . . A 942 GLU C . 25552 1 369 . 1 1 60 60 GLU CA C 13 55.784 0.3 . 1 . . . A 942 GLU CA . 25552 1 370 . 1 1 60 60 GLU CB C 13 30.216 0.3 . 1 . . . A 942 GLU CB . 25552 1 371 . 1 1 60 60 GLU N N 15 120.1825 0.3 . 1 . . . A 942 GLU N . 25552 1 372 . 1 1 61 61 LYS H H 1 8.47259 0.02 . 1 . . . A 943 LYS H . 25552 1 373 . 1 1 61 61 LYS C C 13 176.019 0.3 . 1 . . . A 943 LYS C . 25552 1 374 . 1 1 61 61 LYS CA C 13 55.671 0.3 . 1 . . . A 943 LYS CA . 25552 1 375 . 1 1 61 61 LYS CB C 13 30.971 0.3 . 1 . . . A 943 LYS CB . 25552 1 376 . 1 1 61 61 LYS N N 15 123.6275 0.3 . 1 . . . A 943 LYS N . 25552 1 377 . 1 1 62 62 LEU H H 1 8.29259 0.02 . 1 . . . A 944 LEU H . 25552 1 378 . 1 1 62 62 LEU HD11 H 1 0.47059 0.02 . 2 . . . A 944 LEU HD11 . 25552 1 379 . 1 1 62 62 LEU HD12 H 1 0.47059 0.02 . 2 . . . A 944 LEU HD12 . 25552 1 380 . 1 1 62 62 LEU HD13 H 1 0.47059 0.02 . 2 . . . A 944 LEU HD13 . 25552 1 381 . 1 1 62 62 LEU HD21 H 1 0.18059 0.02 . 2 . . . A 944 LEU HD21 . 25552 1 382 . 1 1 62 62 LEU HD22 H 1 0.18059 0.02 . 2 . . . A 944 LEU HD22 . 25552 1 383 . 1 1 62 62 LEU HD23 H 1 0.18059 0.02 . 2 . . . A 944 LEU HD23 . 25552 1 384 . 1 1 62 62 LEU C C 13 174.883 0.3 . 1 . . . A 944 LEU C . 25552 1 385 . 1 1 62 62 LEU CA C 13 51.197 0.3 . 1 . . . A 944 LEU CA . 25552 1 386 . 1 1 62 62 LEU CB C 13 41.475 0.3 . 1 . . . A 944 LEU CB . 25552 1 387 . 1 1 62 62 LEU CD1 C 13 25.392 0.3 . 2 . . . A 944 LEU CD1 . 25552 1 388 . 1 1 62 62 LEU CD2 C 13 23.051 0.3 . 2 . . . A 944 LEU CD2 . 25552 1 389 . 1 1 62 62 LEU N N 15 126.6085 0.3 . 1 . . . A 944 LEU N . 25552 1 390 . 1 1 65 65 TYR H H 1 7.88359 0.02 . 1 . . . A 947 TYR H . 25552 1 391 . 1 1 65 65 TYR C C 13 177.379 0.3 . 1 . . . A 947 TYR C . 25552 1 392 . 1 1 65 65 TYR CA C 13 58.771 0.3 . 1 . . . A 947 TYR CA . 25552 1 393 . 1 1 65 65 TYR CB C 13 35.185 0.3 . 1 . . . A 947 TYR CB . 25552 1 394 . 1 1 65 65 TYR N N 15 114.6065 0.3 . 1 . . . A 947 TYR N . 25552 1 395 . 1 1 66 66 ILE H H 1 6.24759 0.02 . 1 . . . A 948 ILE H . 25552 1 396 . 1 1 66 66 ILE HD11 H 1 0.05359 0.02 . 1 . . . A 948 ILE HD11 . 25552 1 397 . 1 1 66 66 ILE HD12 H 1 0.05359 0.02 . 1 . . . A 948 ILE HD12 . 25552 1 398 . 1 1 66 66 ILE HD13 H 1 0.05359 0.02 . 1 . . . A 948 ILE HD13 . 25552 1 399 . 1 1 66 66 ILE C C 13 176.83 0.3 . 1 . . . A 948 ILE C . 25552 1 400 . 1 1 66 66 ILE CA C 13 62.439 0.3 . 1 . . . A 948 ILE CA . 25552 1 401 . 1 1 66 66 ILE CB C 13 35.248 0.3 . 1 . . . A 948 ILE CB . 25552 1 402 . 1 1 66 66 ILE CD1 C 13 11.844 0.3 . 1 . . . A 948 ILE CD1 . 25552 1 403 . 1 1 66 66 ILE N N 15 121.3705 0.3 . 1 . . . A 948 ILE N . 25552 1 404 . 1 1 67 67 LYS H H 1 7.59859 0.02 . 1 . . . A 949 LYS H . 25552 1 405 . 1 1 67 67 LYS C C 13 179.127 0.3 . 1 . . . A 949 LYS C . 25552 1 406 . 1 1 67 67 LYS CA C 13 59.807 0.3 . 1 . . . A 949 LYS CA . 25552 1 407 . 1 1 67 67 LYS CB C 13 30.594 0.3 . 1 . . . A 949 LYS CB . 25552 1 408 . 1 1 67 67 LYS N N 15 121.1365 0.3 . 1 . . . A 949 LYS N . 25552 1 409 . 1 1 68 68 GLN H H 1 8.14059 0.02 . 1 . . . A 950 GLN H . 25552 1 410 . 1 1 68 68 GLN C C 13 178.827 0.3 . 1 . . . A 950 GLN C . 25552 1 411 . 1 1 68 68 GLN CA C 13 58.115 0.3 . 1 . . . A 950 GLN CA . 25552 1 412 . 1 1 68 68 GLN CB C 13 27.009 0.3 . 1 . . . A 950 GLN CB . 25552 1 413 . 1 1 68 68 GLN N N 15 116.2045 0.3 . 1 . . . A 950 GLN N . 25552 1 414 . 1 1 69 69 LYS H H 1 6.93259 0.02 . 1 . . . A 951 LYS H . 25552 1 415 . 1 1 69 69 LYS C C 13 177.941 0.3 . 1 . . . A 951 LYS C . 25552 1 416 . 1 1 69 69 LYS CA C 13 58.34 0.3 . 1 . . . A 951 LYS CA . 25552 1 417 . 1 1 69 69 LYS CB C 13 31.286 0.3 . 1 . . . A 951 LYS CB . 25552 1 418 . 1 1 69 69 LYS N N 15 119.7675 0.3 . 1 . . . A 951 LYS N . 25552 1 419 . 1 1 70 70 LEU H H 1 8.02359 0.02 . 1 . . . A 952 LEU H . 25552 1 420 . 1 1 70 70 LEU HD11 H 1 0.70659 0.02 . 2 . . . A 952 LEU HD11 . 25552 1 421 . 1 1 70 70 LEU HD12 H 1 0.70659 0.02 . 2 . . . A 952 LEU HD12 . 25552 1 422 . 1 1 70 70 LEU HD13 H 1 0.70659 0.02 . 2 . . . A 952 LEU HD13 . 25552 1 423 . 1 1 70 70 LEU HD21 H 1 0.73359 0.02 . 2 . . . A 952 LEU HD21 . 25552 1 424 . 1 1 70 70 LEU HD22 H 1 0.73359 0.02 . 2 . . . A 952 LEU HD22 . 25552 1 425 . 1 1 70 70 LEU HD23 H 1 0.73359 0.02 . 2 . . . A 952 LEU HD23 . 25552 1 426 . 1 1 70 70 LEU C C 13 179.726 0.3 . 1 . . . A 952 LEU C . 25552 1 427 . 1 1 70 70 LEU CA C 13 56.536 0.3 . 1 . . . A 952 LEU CA . 25552 1 428 . 1 1 70 70 LEU CB C 13 40.28 0.3 . 1 . . . A 952 LEU CB . 25552 1 429 . 1 1 70 70 LEU CD1 C 13 25.386 0.3 . 2 . . . A 952 LEU CD1 . 25552 1 430 . 1 1 70 70 LEU CD2 C 13 23.664 0.3 . 2 . . . A 952 LEU CD2 . 25552 1 431 . 1 1 70 70 LEU N N 15 117.6555 0.3 . 1 . . . A 952 LEU N . 25552 1 432 . 1 1 71 71 GLN H H 1 7.86759 0.02 . 1 . . . A 953 GLN H . 25552 1 433 . 1 1 71 71 GLN C C 13 178.34 0.3 . 1 . . . A 953 GLN C . 25552 1 434 . 1 1 71 71 GLN CA C 13 58.074 0.3 . 1 . . . A 953 GLN CA . 25552 1 435 . 1 1 71 71 GLN CB C 13 26.883 0.3 . 1 . . . A 953 GLN CB . 25552 1 436 . 1 1 71 71 GLN N N 15 119.5065 0.3 . 1 . . . A 953 GLN N . 25552 1 437 . 1 1 72 72 CYS H H 1 7.56259 0.02 . 1 . . . A 954 CYS H . 25552 1 438 . 1 1 72 72 CYS C C 13 175.831 0.3 . 1 . . . A 954 CYS C . 25552 1 439 . 1 1 72 72 CYS CA C 13 59.619 0.3 . 1 . . . A 954 CYS CA . 25552 1 440 . 1 1 72 72 CYS CB C 13 26.443 0.3 . 1 . . . A 954 CYS CB . 25552 1 441 . 1 1 72 72 CYS N N 15 115.7865 0.3 . 1 . . . A 954 CYS N . 25552 1 442 . 1 1 73 73 LEU H H 1 7.65359 0.02 . 1 . . . A 955 LEU H . 25552 1 443 . 1 1 73 73 LEU HD11 H 1 0.83459 0.02 . 2 . . . A 955 LEU HD11 . 25552 1 444 . 1 1 73 73 LEU HD12 H 1 0.83459 0.02 . 2 . . . A 955 LEU HD12 . 25552 1 445 . 1 1 73 73 LEU HD13 H 1 0.83459 0.02 . 2 . . . A 955 LEU HD13 . 25552 1 446 . 1 1 73 73 LEU HD21 H 1 0.74759 0.02 . 2 . . . A 955 LEU HD21 . 25552 1 447 . 1 1 73 73 LEU HD22 H 1 0.74759 0.02 . 2 . . . A 955 LEU HD22 . 25552 1 448 . 1 1 73 73 LEU HD23 H 1 0.74759 0.02 . 2 . . . A 955 LEU HD23 . 25552 1 449 . 1 1 73 73 LEU C C 13 177.504 0.3 . 1 . . . A 955 LEU C . 25552 1 450 . 1 1 73 73 LEU CA C 13 55.408 0.3 . 1 . . . A 955 LEU CA . 25552 1 451 . 1 1 73 73 LEU CB C 13 40.783 0.3 . 1 . . . A 955 LEU CB . 25552 1 452 . 1 1 73 73 LEU CD1 C 13 25.379 0.3 . 2 . . . A 955 LEU CD1 . 25552 1 453 . 1 1 73 73 LEU CD2 C 13 23.74 0.3 . 2 . . . A 955 LEU CD2 . 25552 1 454 . 1 1 73 73 LEU N N 15 120.5665 0.3 . 1 . . . A 955 LEU N . 25552 1 455 . 1 1 74 74 SER H H 1 7.87459 0.02 . 1 . . . A 956 SER H . 25552 1 456 . 1 1 74 74 SER CA C 13 61.79 0.3 . 1 . . . A 956 SER CA . 25552 1 457 . 1 1 74 74 SER N N 15 115.2525 0.3 . 1 . . . A 956 SER N . 25552 1 458 . 1 1 75 75 SER H H 1 8.11159 0.02 . 1 . . . A 957 SER H . 25552 1 459 . 1 1 75 75 SER CA C 13 60.646 0.3 . 1 . . . A 957 SER CA . 25552 1 460 . 1 1 75 75 SER N N 15 115.7925 0.3 . 1 . . . A 957 SER N . 25552 1 461 . 1 1 76 76 ILE H H 1 7.50059 0.02 . 1 . . . A 958 ILE H . 25552 1 462 . 1 1 76 76 ILE HD11 H 1 0.55659 0.02 . 1 . . . A 958 ILE HD11 . 25552 1 463 . 1 1 76 76 ILE HD12 H 1 0.55659 0.02 . 1 . . . A 958 ILE HD12 . 25552 1 464 . 1 1 76 76 ILE HD13 H 1 0.55659 0.02 . 1 . . . A 958 ILE HD13 . 25552 1 465 . 1 1 76 76 ILE C C 13 177.167 0.3 . 1 . . . A 958 ILE C . 25552 1 466 . 1 1 76 76 ILE CA C 13 62.928 0.3 . 1 . . . A 958 ILE CA . 25552 1 467 . 1 1 76 76 ILE CB C 13 36.55 0.3 . 1 . . . A 958 ILE CB . 25552 1 468 . 1 1 76 76 ILE CD1 C 13 13.195 0.3 . 1 . . . A 958 ILE CD1 . 25552 1 469 . 1 1 76 76 ILE N N 15 123.7585 0.3 . 1 . . . A 958 ILE N . 25552 1 470 . 1 1 77 77 LEU H H 1 8.28959 0.02 . 1 . . . A 959 LEU H . 25552 1 471 . 1 1 77 77 LEU HD11 H 1 0.80959 0.02 . 2 . . . A 959 LEU HD11 . 25552 1 472 . 1 1 77 77 LEU HD12 H 1 0.80959 0.02 . 2 . . . A 959 LEU HD12 . 25552 1 473 . 1 1 77 77 LEU HD13 H 1 0.80959 0.02 . 2 . . . A 959 LEU HD13 . 25552 1 474 . 1 1 77 77 LEU HD21 H 1 0.78859 0.02 . 2 . . . A 959 LEU HD21 . 25552 1 475 . 1 1 77 77 LEU HD22 H 1 0.78859 0.02 . 2 . . . A 959 LEU HD22 . 25552 1 476 . 1 1 77 77 LEU HD23 H 1 0.78859 0.02 . 2 . . . A 959 LEU HD23 . 25552 1 477 . 1 1 77 77 LEU C C 13 180.05 0.3 . 1 . . . A 959 LEU C . 25552 1 478 . 1 1 77 77 LEU CA C 13 57.409 0.3 . 1 . . . A 959 LEU CA . 25552 1 479 . 1 1 77 77 LEU CB C 13 39.12 0.3 . 1 . . . A 959 LEU CB . 25552 1 480 . 1 1 77 77 LEU CD1 C 13 25.198 0.3 . 2 . . . A 959 LEU CD1 . 25552 1 481 . 1 1 77 77 LEU CD2 C 13 22.03 0.3 . 2 . . . A 959 LEU CD2 . 25552 1 482 . 1 1 77 77 LEU N N 15 118.8475 0.3 . 1 . . . A 959 LEU N . 25552 1 483 . 1 1 78 78 LEU H H 1 7.40459 0.02 . 1 . . . A 960 LEU H . 25552 1 484 . 1 1 78 78 LEU HD11 H 1 0.82359 0.02 . 2 . . . A 960 LEU HD11 . 25552 1 485 . 1 1 78 78 LEU HD12 H 1 0.82359 0.02 . 2 . . . A 960 LEU HD12 . 25552 1 486 . 1 1 78 78 LEU HD13 H 1 0.82359 0.02 . 2 . . . A 960 LEU HD13 . 25552 1 487 . 1 1 78 78 LEU HD21 H 1 0.79659 0.02 . 2 . . . A 960 LEU HD21 . 25552 1 488 . 1 1 78 78 LEU HD22 H 1 0.79659 0.02 . 2 . . . A 960 LEU HD22 . 25552 1 489 . 1 1 78 78 LEU HD23 H 1 0.79659 0.02 . 2 . . . A 960 LEU HD23 . 25552 1 490 . 1 1 78 78 LEU C C 13 179.239 0.3 . 1 . . . A 960 LEU C . 25552 1 491 . 1 1 78 78 LEU CA C 13 56.573 0.3 . 1 . . . A 960 LEU CA . 25552 1 492 . 1 1 78 78 LEU CB C 13 40.343 0.3 . 1 . . . A 960 LEU CB . 25552 1 493 . 1 1 78 78 LEU CD1 C 13 24.461 0.3 . 2 . . . A 960 LEU CD1 . 25552 1 494 . 1 1 78 78 LEU CD2 C 13 23.366 0.3 . 2 . . . A 960 LEU CD2 . 25552 1 495 . 1 1 78 78 LEU N N 15 118.7805 0.3 . 1 . . . A 960 LEU N . 25552 1 496 . 1 1 79 79 MET H H 1 7.62259 0.02 . 1 . . . A 961 MET H . 25552 1 497 . 1 1 79 79 MET C C 13 177.614 0.3 . 1 . . . A 961 MET C . 25552 1 498 . 1 1 79 79 MET CA C 13 57.4 0.3 . 1 . . . A 961 MET CA . 25552 1 499 . 1 1 79 79 MET CB C 13 30.908 0.3 . 1 . . . A 961 MET CB . 25552 1 500 . 1 1 79 79 MET N N 15 119.1115 0.3 . 1 . . . A 961 MET N . 25552 1 501 . 1 1 80 80 PHE H H 1 7.57159 0.02 . 1 . . . A 962 PHE H . 25552 1 502 . 1 1 80 80 PHE C C 13 176.029 0.3 . 1 . . . A 962 PHE C . 25552 1 503 . 1 1 80 80 PHE CA C 13 56.949 0.3 . 1 . . . A 962 PHE CA . 25552 1 504 . 1 1 80 80 PHE CB C 13 37.89 0.3 . 1 . . . A 962 PHE CB . 25552 1 505 . 1 1 80 80 PHE N N 15 116.6215 0.3 . 1 . . . A 962 PHE N . 25552 1 506 . 1 1 81 81 SER H H 1 7.79659 0.02 . 1 . . . A 963 SER H . 25552 1 507 . 1 1 81 81 SER C C 13 173.807 0.3 . 1 . . . A 963 SER C . 25552 1 508 . 1 1 81 81 SER CA C 13 58.394 0.3 . 1 . . . A 963 SER CA . 25552 1 509 . 1 1 81 81 SER CB C 13 62.922 0.3 . 1 . . . A 963 SER CB . 25552 1 510 . 1 1 81 81 SER N N 15 114.5925 0.3 . 1 . . . A 963 SER N . 25552 1 511 . 1 1 82 82 ASN H H 1 8.10259 0.02 . 1 . . . A 964 ASN H . 25552 1 512 . 1 1 82 82 ASN C C 13 172.733 0.3 . 1 . . . A 964 ASN C . 25552 1 513 . 1 1 82 82 ASN CA C 13 50.934 0.3 . 1 . . . A 964 ASN CA . 25552 1 514 . 1 1 82 82 ASN CB C 13 38.204 0.3 . 1 . . . A 964 ASN CB . 25552 1 515 . 1 1 82 82 ASN N N 15 121.3525 0.3 . 1 . . . A 964 ASN N . 25552 1 516 . 1 1 83 83 PRO CA C 13 62.785 0.3 . 1 . . . A 965 PRO CA . 25552 1 517 . 1 1 83 83 PRO CB C 13 30.845 0.3 . 1 . . . A 965 PRO CB . 25552 1 518 . 1 1 84 84 THR H H 1 8.18059 0.02 . 1 . . . A 966 THR H . 25552 1 519 . 1 1 84 84 THR C C 13 172.945 0.3 . 1 . . . A 966 THR C . 25552 1 520 . 1 1 84 84 THR CA C 13 59.055 0.3 . 1 . . . A 966 THR CA . 25552 1 521 . 1 1 84 84 THR CB C 13 69.023 0.3 . 1 . . . A 966 THR CB . 25552 1 522 . 1 1 84 84 THR N N 15 116.5865 0.3 . 1 . . . A 966 THR N . 25552 1 523 . 1 1 85 85 PRO CA C 13 62.627 0.3 . 1 . . . A 967 PRO CA . 25552 1 524 . 1 1 85 85 PRO CB C 13 30.782 0.3 . 1 . . . A 967 PRO CB . 25552 1 525 . 1 1 85 85 PRO N N 15 106.0565 0.3 . 1 . . . A 967 PRO N . 25552 1 526 . 1 1 86 86 ASN H H 1 8.31459 0.02 . 1 . . . A 968 ASN H . 25552 1 527 . 1 1 86 86 ASN C C 13 174.418 0.3 . 1 . . . A 968 ASN C . 25552 1 528 . 1 1 86 86 ASN CA C 13 52.3 0.3 . 1 . . . A 968 ASN CA . 25552 1 529 . 1 1 86 86 ASN CB C 13 38.078 0.3 . 1 . . . A 968 ASN CB . 25552 1 530 . 1 1 86 86 ASN N N 15 118.5785 0.3 . 1 . . . A 968 ASN N . 25552 1 531 . 1 1 87 87 PHE H H 1 8.00759 0.02 . 1 . . . A 969 PHE H . 25552 1 532 . 1 1 87 87 PHE C C 13 174.493 0.3 . 1 . . . A 969 PHE C . 25552 1 533 . 1 1 87 87 PHE CA C 13 57.1 0.3 . 1 . . . A 969 PHE CA . 25552 1 534 . 1 1 87 87 PHE CB C 13 38.456 0.3 . 1 . . . A 969 PHE CB . 25552 1 535 . 1 1 87 87 PHE N N 15 121.0375 0.3 . 1 . . . A 969 PHE N . 25552 1 536 . 1 1 88 88 HIS H H 1 7.80359 0.02 . 1 . . . A 970 HIS H . 25552 1 537 . 1 1 88 88 HIS C C 13 178.825 0.3 . 1 . . . A 970 HIS C . 25552 1 538 . 1 1 88 88 HIS CA C 13 56.837 0.3 . 1 . . . A 970 HIS CA . 25552 1 539 . 1 1 88 88 HIS CB C 13 29.776 0.3 . 1 . . . A 970 HIS CB . 25552 1 540 . 1 1 88 88 HIS N N 15 125.3595 0.3 . 1 . . . A 970 HIS N . 25552 1 stop_ save_