data_16818 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16818 _Entry.Title ; Solution structure of a novel Ubiquitin-binding domain from Human PLAA (PUBD, Gly76-Pro77 trans isomer) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-01 _Entry.Accession_date 2010-04-01 _Entry.Last_release_date 2010-05-11 _Entry.Original_release_date 2010-05-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qing-Shan Fu Q. . . 16818 2 Chen-Jie Zhou C. . . 16818 3 Hong-Chang Gao H. . . 16818 4 Dong-Hai Lin . . . 16818 5 Hong-Yu Hu . . . 16818 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' . 16818 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ubiquitin binding' . 16818 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16818 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 16818 '15N chemical shifts' 87 16818 '1H chemical shifts' 462 16818 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 . . 2010-05-11 2010-04-01 original author . 16818 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16818 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19423704 _Citation.Full_citation . _Citation.Title 'Structural basis for ubiquitin recognition by a novel domain from human phospholipase A2-activating protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 284 _Citation.Journal_issue 28 _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 19043 _Citation.Page_last 19052 _Citation.Year 2009 _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 Qing-Shan Fu Q. . . 16818 1 2 Chen-Jie Zhou C. . . 16818 1 3 Hong-Chang Gao H. . . 16818 1 4 Ya-Jun Jiang Y. . . 16818 1 5 Zi-Ren Zhou Z. . . 16818 1 6 Jing Hong J. . . 16818 1 7 Wen-Ming Yao W. . . 16818 1 8 Ai-Xin Song A. . . 16818 1 9 Dong-Hai Lin D. . . 16818 1 10 Hong-Yu Hu H. . . 16818 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16818 _Assembly.ID 1 _Assembly.Name PFUC_trans _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 PFUC_trans 1 $PFUC_trans A . yes native no no . . . 16818 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PFUC_trans _Entity.Sf_category entity _Entity.Sf_framecode PFUC_trans _Entity.Entry_ID 16818 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PFUC_trans _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 ; ANQQTSGKVLYEGKEFDYVF SIDVNEGGPSYKLPYNTSDD PWLTAYNFLQKNDLNPMFLD QVAKFIIDNTKGQMLGLGNP ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 89.094 _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 16848 . PFUC-cis . . . . . 100.00 80 100.00 100.00 4.77e-50 . . . . 16818 1 2 no PDB 2K89 . "Solution Structure Of A Novel Ubiquitin-Binding Domain From Human Plaa (Pfuc, Gly76-Pro77 Cis Isomer)" . . . . . 100.00 80 100.00 100.00 4.77e-50 . . . . 16818 1 3 no PDB 2K8A . "Solution Structure Of A Novel Ubiquitin-Binding Domain From Human Plaa (Pfuc, Gly76-Pro77 Trans Isomer)" . . . . . 100.00 80 100.00 100.00 4.77e-50 . . . . 16818 1 4 no PDB 2K8B . "Solution Structure Of Plaa Family Ubiquitin Binding Domain (Pfuc) Cis Isomer In Complex With Ubiquitin" . . . . . 100.00 80 100.00 100.00 4.77e-50 . . . . 16818 1 5 no PDB 2K8C . "Solution Structure Of Plaa Family Ubiquitin Binding Domain (Pfuc) Trans Isomer In Complex With Ubiquitin" . . . . . 100.00 80 100.00 100.00 4.77e-50 . . . . 16818 1 6 no DBJ BAA91803 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 795 100.00 100.00 6.34e-50 . . . . 16818 1 7 no DBJ BAA92105 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 544 100.00 100.00 2.66e-50 . . . . 16818 1 8 no DBJ BAD97264 . "Hypothetical protein DKFZp434J1217 (PLAA protein) (OTTHUMP00000045176) variant [Homo sapiens]" . . . . . 100.00 748 100.00 100.00 1.97e-49 . . . . 16818 1 9 no DBJ BAE87781 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 795 98.75 100.00 4.42e-49 . . . . 16818 1 10 no DBJ BAG10899 . "phospholipase A2-activating protein [synthetic construct]" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 1 11 no EMBL CAB42881 . "phospholipase A2 activating protein [Homo sapiens]" . . . . . 100.00 738 100.00 100.00 9.84e-50 . . . . 16818 1 12 no EMBL CAB63739 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 1 13 no GB AAD03030 . "phospholipase A2-activating protein [Homo sapiens]" . . . . . 100.00 738 100.00 100.00 9.84e-50 . . . . 16818 1 14 no GB AAD42075 . "phospholipase A2 activating protein [Homo sapiens]" . . . . . 100.00 649 98.75 98.75 1.51e-48 . . . . 16818 1 15 no GB AAH32551 . "Phospholipase A2-activating protein [Homo sapiens]" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 1 16 no GB ABW03596 . "phospholipase A2-activating protein [synthetic construct]" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 1 17 no GB ABW03904 . "phospholipase A2-activating protein [synthetic construct]" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 1 18 no REF NP_001026859 . "phospholipase A-2-activating protein [Homo sapiens]" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 1 19 no REF NP_001247477 . "phospholipase A-2-activating protein [Macaca mulatta]" . . . . . 100.00 795 100.00 100.00 1.04e-49 . . . . 16818 1 20 no REF NP_001270166 . "uncharacterized protein LOC101867031 [Macaca fascicularis]" . . . . . 100.00 795 98.75 100.00 4.42e-49 . . . . 16818 1 21 no REF XP_002708092 . "PREDICTED: phospholipase A-2-activating protein [Oryctolagus cuniculus]" . . . . . 98.75 795 100.00 100.00 1.41e-48 . . . . 16818 1 22 no REF XP_002743032 . "PREDICTED: phospholipase A-2-activating protein [Callithrix jacchus]" . . . . . 100.00 795 100.00 100.00 1.33e-49 . . . . 16818 1 23 no SP Q9Y263 . "RecName: Full=Phospholipase A-2-activating protein; Short=PLA2P; Short=PLAP" . . . . . 100.00 795 100.00 100.00 6.87e-50 . . . . 16818 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 49 ALA . 16818 1 2 50 ASN . 16818 1 3 51 GLN . 16818 1 4 52 GLN . 16818 1 5 53 THR . 16818 1 6 54 SER . 16818 1 7 55 GLY . 16818 1 8 56 LYS . 16818 1 9 57 VAL . 16818 1 10 58 LEU . 16818 1 11 59 TYR . 16818 1 12 60 GLU . 16818 1 13 61 GLY . 16818 1 14 62 LYS . 16818 1 15 63 GLU . 16818 1 16 64 PHE . 16818 1 17 65 ASP . 16818 1 18 66 TYR . 16818 1 19 67 VAL . 16818 1 20 68 PHE . 16818 1 21 69 SER . 16818 1 22 70 ILE . 16818 1 23 71 ASP . 16818 1 24 72 VAL . 16818 1 25 73 ASN . 16818 1 26 74 GLU . 16818 1 27 75 GLY . 16818 1 28 76 GLY . 16818 1 29 77 PRO . 16818 1 30 78 SER . 16818 1 31 79 TYR . 16818 1 32 80 LYS . 16818 1 33 81 LEU . 16818 1 34 82 PRO . 16818 1 35 83 TYR . 16818 1 36 84 ASN . 16818 1 37 85 THR . 16818 1 38 86 SER . 16818 1 39 87 ASP . 16818 1 40 88 ASP . 16818 1 41 89 PRO . 16818 1 42 90 TRP . 16818 1 43 91 LEU . 16818 1 44 92 THR . 16818 1 45 93 ALA . 16818 1 46 94 TYR . 16818 1 47 95 ASN . 16818 1 48 96 PHE . 16818 1 49 97 LEU . 16818 1 50 98 GLN . 16818 1 51 99 LYS . 16818 1 52 100 ASN . 16818 1 53 101 ASP . 16818 1 54 102 LEU . 16818 1 55 103 ASN . 16818 1 56 104 PRO . 16818 1 57 105 MET . 16818 1 58 106 PHE . 16818 1 59 107 LEU . 16818 1 60 108 ASP . 16818 1 61 109 GLN . 16818 1 62 110 VAL . 16818 1 63 111 ALA . 16818 1 64 112 LYS . 16818 1 65 113 PHE . 16818 1 66 114 ILE . 16818 1 67 115 ILE . 16818 1 68 116 ASP . 16818 1 69 117 ASN . 16818 1 70 118 THR . 16818 1 71 119 LYS . 16818 1 72 120 GLY . 16818 1 73 121 GLN . 16818 1 74 122 MET . 16818 1 75 123 LEU . 16818 1 76 124 GLY . 16818 1 77 125 LEU . 16818 1 78 126 GLY . 16818 1 79 127 ASN . 16818 1 80 128 PRO . 16818 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 . ALA 1 1 16818 1 . ASN 2 2 16818 1 . GLN 3 3 16818 1 . GLN 4 4 16818 1 . THR 5 5 16818 1 . SER 6 6 16818 1 . GLY 7 7 16818 1 . LYS 8 8 16818 1 . VAL 9 9 16818 1 . LEU 10 10 16818 1 . TYR 11 11 16818 1 . GLU 12 12 16818 1 . GLY 13 13 16818 1 . LYS 14 14 16818 1 . GLU 15 15 16818 1 . PHE 16 16 16818 1 . ASP 17 17 16818 1 . TYR 18 18 16818 1 . VAL 19 19 16818 1 . PHE 20 20 16818 1 . SER 21 21 16818 1 . ILE 22 22 16818 1 . ASP 23 23 16818 1 . VAL 24 24 16818 1 . ASN 25 25 16818 1 . GLU 26 26 16818 1 . GLY 27 27 16818 1 . GLY 28 28 16818 1 . PRO 29 29 16818 1 . SER 30 30 16818 1 . TYR 31 31 16818 1 . LYS 32 32 16818 1 . LEU 33 33 16818 1 . PRO 34 34 16818 1 . TYR 35 35 16818 1 . ASN 36 36 16818 1 . THR 37 37 16818 1 . SER 38 38 16818 1 . ASP 39 39 16818 1 . ASP 40 40 16818 1 . PRO 41 41 16818 1 . TRP 42 42 16818 1 . LEU 43 43 16818 1 . THR 44 44 16818 1 . ALA 45 45 16818 1 . TYR 46 46 16818 1 . ASN 47 47 16818 1 . PHE 48 48 16818 1 . LEU 49 49 16818 1 . GLN 50 50 16818 1 . LYS 51 51 16818 1 . ASN 52 52 16818 1 . ASP 53 53 16818 1 . LEU 54 54 16818 1 . ASN 55 55 16818 1 . PRO 56 56 16818 1 . MET 57 57 16818 1 . PHE 58 58 16818 1 . LEU 59 59 16818 1 . ASP 60 60 16818 1 . GLN 61 61 16818 1 . VAL 62 62 16818 1 . ALA 63 63 16818 1 . LYS 64 64 16818 1 . PHE 65 65 16818 1 . ILE 66 66 16818 1 . ILE 67 67 16818 1 . ASP 68 68 16818 1 . ASN 69 69 16818 1 . THR 70 70 16818 1 . LYS 71 71 16818 1 . GLY 72 72 16818 1 . GLN 73 73 16818 1 . MET 74 74 16818 1 . LEU 75 75 16818 1 . GLY 76 76 16818 1 . LEU 77 77 16818 1 . GLY 78 78 16818 1 . ASN 79 79 16818 1 . PRO 80 80 16818 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 16818 _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 $PFUC_trans . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . PLAA . . . . 16818 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 16818 _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 $PFUC_trans . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET-32M . . . . . . 16818 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16818 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM phosphate, 50mM NaCl, 90% H2O, 10% D2O' _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 PUBD_trans '[U-100% 13C; U-100% 15N]' . . 1 $PFUC_trans . . 1 . . mM 0.02 . . . 16818 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16818 1 3 phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 16818 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16818 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16818 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16818 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM phosphate, 50mM NaCl, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 PUBD_trans '[U-100% 13C; U-100% 15N]' . . 1 $PFUC_trans . . 1 . . mM 0.02 . . . 16818 2 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16818 2 3 phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 16818 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16818 2 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 16818 _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' 50 . mM 16818 1 pH 6.5 . pH 16818 1 pressure 1 . atm 16818 1 temperature 298 . K 16818 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16818 _Software.ID 1 _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' . . 16818 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16818 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16818 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 16818 _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 Varian Unity . 600 . . . 16818 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 16818 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16818 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 16818 _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 . . . . . . ppm . . . . . . . . . . . . . 16818 1 H 1 . . . . . . ppm . . . . . . . . . . . . . 16818 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 16818 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 16818 _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_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.538 0.003 . 1 4 . . . 49 A H . 16818 1 2 . 1 1 1 1 ALA HA H 1 4.377 0.000 . 1 1 . . . 49 A HA . 16818 1 3 . 1 1 1 1 ALA HB1 H 1 1.435 0.000 . 1 1 . . . 49 A HB1 . 16818 1 4 . 1 1 1 1 ALA HB2 H 1 1.435 0.000 . 1 1 . . . 49 A HB1 . 16818 1 5 . 1 1 1 1 ALA HB3 H 1 1.435 0.000 . 1 1 . . . 49 A HB1 . 16818 1 6 . 1 1 1 1 ALA CA C 13 52.967 0.000 . 1 1 . . . 49 A CA . 16818 1 7 . 1 1 1 1 ALA CB C 13 19.232 0.152 . 1 2 . . . 49 A CB . 16818 1 8 . 1 1 1 1 ALA N N 15 125.884 0.036 . 1 3 . . . 49 A N . 16818 1 9 . 1 1 2 2 ASN H H 1 8.381 0.004 . 1 3 . . . 50 N H . 16818 1 10 . 1 1 2 2 ASN HD21 H 1 7.598 0.003 . 2 3 . . . 50 N HD21 . 16818 1 11 . 1 1 2 2 ASN HD22 H 1 6.939 0.004 . 2 3 . . . 50 N HD22 . 16818 1 12 . 1 1 2 2 ASN CA C 13 53.364 0.012 . 1 3 . . . 50 N CA . 16818 1 13 . 1 1 2 2 ASN CB C 13 38.758 0.017 . 1 3 . . . 50 N CB . 16818 1 14 . 1 1 2 2 ASN N N 15 117.439 0.022 . 1 3 . . . 50 N N . 16818 1 15 . 1 1 2 2 ASN ND2 N 15 112.410 0.040 . 1 6 . . . 50 N ND2 . 16818 1 16 . 1 1 3 3 GLN H H 1 8.293 0.003 . 1 4 . . . 51 Q H . 16818 1 17 . 1 1 3 3 GLN HA H 1 4.783 0.000 . 1 1 . . . 51 Q HA . 16818 1 18 . 1 1 3 3 GLN HB2 H 1 2.019 0.000 . 2 1 . . . 51 Q HB2 . 16818 1 19 . 1 1 3 3 GLN HE21 H 1 7.514 0.004 . 2 4 . . . 51 Q HE21 . 16818 1 20 . 1 1 3 3 GLN HE22 H 1 6.862 0.006 . 2 4 . . . 51 Q HE22 . 16818 1 21 . 1 1 3 3 GLN CA C 13 56.091 0.014 . 1 3 . . . 51 Q CA . 16818 1 22 . 1 1 3 3 GLN CB C 13 29.499 0.036 . 1 3 . . . 51 Q CB . 16818 1 23 . 1 1 3 3 GLN CG C 13 33.846 0.010 . 1 3 . . . 51 Q CG . 16818 1 24 . 1 1 3 3 GLN N N 15 120.554 0.047 . 1 4 . . . 51 Q N . 16818 1 25 . 1 1 3 3 GLN NE2 N 15 111.967 0.077 . 1 8 . . . 51 Q NE2 . 16818 1 26 . 1 1 4 4 GLN H H 1 8.481 0.004 . 1 7 . . . 52 Q H . 16818 1 27 . 1 1 4 4 GLN HA H 1 4.372 0.000 . 1 1 . . . 52 Q HA . 16818 1 28 . 1 1 4 4 GLN HB2 H 1 2.076 0.000 . 2 1 . . . 52 Q HB2 . 16818 1 29 . 1 1 4 4 GLN HG2 H 1 2.392 0.000 . 2 1 . . . 52 Q HG2 . 16818 1 30 . 1 1 4 4 GLN CA C 13 56.034 0.000 . 1 1 . . . 52 Q CA . 16818 1 31 . 1 1 4 4 GLN CB C 13 29.600 0.000 . 1 1 . . . 52 Q CB . 16818 1 32 . 1 1 4 4 GLN CG C 13 33.911 0.000 . 1 1 . . . 52 Q CG . 16818 1 33 . 1 1 4 4 GLN N N 15 121.707 0.045 . 1 7 . . . 52 Q N . 16818 1 34 . 1 1 5 5 THR H H 1 8.308 0.002 . 1 8 . . . 53 T H . 16818 1 35 . 1 1 5 5 THR HA H 1 4.411 0.018 . 1 9 . . . 53 T HA . 16818 1 36 . 1 1 5 5 THR HB H 1 4.235 0.010 . 1 9 . . . 53 T HB . 16818 1 37 . 1 1 5 5 THR HG21 H 1 1.194 0.011 . 1 12 . . . 53 T HG21 . 16818 1 38 . 1 1 5 5 THR HG22 H 1 1.194 0.011 . 1 12 . . . 53 T HG21 . 16818 1 39 . 1 1 5 5 THR HG23 H 1 1.194 0.011 . 1 12 . . . 53 T HG21 . 16818 1 40 . 1 1 5 5 THR CA C 13 61.854 0.083 . 1 5 . . . 53 T CA . 16818 1 41 . 1 1 5 5 THR CB C 13 69.624 0.050 . 1 5 . . . 53 T CB . 16818 1 42 . 1 1 5 5 THR CG2 C 13 21.390 0.158 . 1 6 . . . 53 T CG2 . 16818 1 43 . 1 1 5 5 THR N N 15 115.778 0.073 . 1 8 . . . 53 T N . 16818 1 44 . 1 1 6 6 SER H H 1 8.389 0.003 . 1 8 . . . 54 S H . 16818 1 45 . 1 1 6 6 SER HA H 1 4.486 0.027 . 1 7 . . . 54 S HA . 16818 1 46 . 1 1 6 6 SER HB2 H 1 3.890 0.009 . 2 7 . . . 54 S HB2 . 16818 1 47 . 1 1 6 6 SER CA C 13 58.349 0.097 . 1 4 . . . 54 S CA . 16818 1 48 . 1 1 6 6 SER CB C 13 64.118 0.124 . 1 4 . . . 54 S CB . 16818 1 49 . 1 1 6 6 SER N N 15 118.175 0.040 . 1 7 . . . 54 S N . 16818 1 50 . 1 1 7 7 GLY H H 1 8.380 0.004 . 1 5 . . . 55 G H . 16818 1 51 . 1 1 7 7 GLY HA2 H 1 3.945 0.025 . 2 3 . . . 55 G HA2 . 16818 1 52 . 1 1 7 7 GLY CA C 13 45.118 0.018 . 1 2 . . . 55 G CA . 16818 1 53 . 1 1 7 7 GLY N N 15 110.982 0.030 . 1 5 . . . 55 G N . 16818 1 54 . 1 1 8 8 LYS H H 1 7.999 0.014 . 1 8 . . . 56 K H . 16818 1 55 . 1 1 8 8 LYS HA H 1 4.495 0.026 . 1 16 . . . 56 K HA . 16818 1 56 . 1 1 8 8 LYS HB2 H 1 1.584 0.025 . 2 14 . . . 56 K HB2 . 16818 1 57 . 1 1 8 8 LYS HD2 H 1 1.535 0.004 . 2 6 . . . 56 K HD2 . 16818 1 58 . 1 1 8 8 LYS HD3 H 1 1.244 0.009 . 2 7 . . . 56 K HD3 . 16818 1 59 . 1 1 8 8 LYS HE2 H 1 2.829 0.006 . 2 15 . . . 56 K HE2 . 16818 1 60 . 1 1 8 8 LYS HG2 H 1 1.260 0.014 . 2 10 . . . 56 K HG2 . 16818 1 61 . 1 1 8 8 LYS CA C 13 55.285 0.021 . 1 3 . . . 56 K CA . 16818 1 62 . 1 1 8 8 LYS CB C 13 34.261 0.033 . 1 7 . . . 56 K CB . 16818 1 63 . 1 1 8 8 LYS CD C 13 28.817 0.117 . 1 11 . . . 56 K CD . 16818 1 64 . 1 1 8 8 LYS CE C 13 42.249 0.059 . 1 6 . . . 56 K CE . 16818 1 65 . 1 1 8 8 LYS CG C 13 25.084 0.019 . 1 4 . . . 56 K CG . 16818 1 66 . 1 1 8 8 LYS N N 15 119.585 0.024 . 1 7 . . . 56 K N . 16818 1 67 . 1 1 9 9 VAL H H 1 9.115 0.003 . 1 13 . . . 57 V H . 16818 1 68 . 1 1 9 9 VAL HA H 1 4.258 0.006 . 1 15 . . . 57 V HA . 16818 1 69 . 1 1 9 9 VAL HB H 1 1.890 0.004 . 1 14 . . . 57 V HB . 16818 1 70 . 1 1 9 9 VAL HG11 H 1 0.939 0.005 . 2 18 . . . 57 V HG11 . 16818 1 71 . 1 1 9 9 VAL HG12 H 1 0.939 0.005 . 2 18 . . . 57 V HG11 . 16818 1 72 . 1 1 9 9 VAL HG13 H 1 0.939 0.005 . 2 18 . . . 57 V HG11 . 16818 1 73 . 1 1 9 9 VAL HG21 H 1 0.870 0.008 . 2 16 . . . 57 V HG21 . 16818 1 74 . 1 1 9 9 VAL HG22 H 1 0.870 0.008 . 2 16 . . . 57 V HG21 . 16818 1 75 . 1 1 9 9 VAL HG23 H 1 0.870 0.008 . 2 16 . . . 57 V HG21 . 16818 1 76 . 1 1 9 9 VAL CA C 13 61.214 0.082 . 1 8 . . . 57 V CA . 16818 1 77 . 1 1 9 9 VAL CB C 13 34.218 0.050 . 1 7 . . . 57 V CB . 16818 1 78 . 1 1 9 9 VAL CG1 C 13 21.960 0.254 . 2 11 . . . 57 V CG1 . 16818 1 79 . 1 1 9 9 VAL CG2 C 13 20.694 0.048 . 2 9 . . . 57 V CG2 . 16818 1 80 . 1 1 9 9 VAL N N 15 121.215 0.042 . 1 13 . . . 57 V N . 16818 1 81 . 1 1 10 10 LEU H H 1 8.338 0.002 . 1 15 . . . 58 L H . 16818 1 82 . 1 1 10 10 LEU HA H 1 5.001 0.010 . 1 23 . . . 58 L HA . 16818 1 83 . 1 1 10 10 LEU HB2 H 1 1.606 0.017 . 2 6 . . . 58 L HB2 . 16818 1 84 . 1 1 10 10 LEU HB3 H 1 1.547 0.008 . 2 5 . . . 58 L HB3 . 16818 1 85 . 1 1 10 10 LEU HD11 H 1 0.767 0.012 . 2 29 . . . 58 L HD11 . 16818 1 86 . 1 1 10 10 LEU HD12 H 1 0.767 0.012 . 2 29 . . . 58 L HD11 . 16818 1 87 . 1 1 10 10 LEU HD13 H 1 0.767 0.012 . 2 29 . . . 58 L HD11 . 16818 1 88 . 1 1 10 10 LEU HG H 1 1.533 0.007 . 1 6 . . . 58 L HG . 16818 1 89 . 1 1 10 10 LEU CA C 13 54.265 0.193 . 1 9 . . . 58 L CA . 16818 1 90 . 1 1 10 10 LEU CB C 13 43.557 0.090 . 1 6 . . . 58 L CB . 16818 1 91 . 1 1 10 10 LEU CD1 C 13 24.423 0.163 . 2 13 . . . 58 L CD1 . 16818 1 92 . 1 1 10 10 LEU CG C 13 27.487 0.111 . 1 4 . . . 58 L CG . 16818 1 93 . 1 1 10 10 LEU N N 15 126.530 0.042 . 1 15 . . . 58 L N . 16818 1 94 . 1 1 11 11 TYR H H 1 9.593 0.013 . 1 18 . . . 59 Y H . 16818 1 95 . 1 1 11 11 TYR HA H 1 4.612 0.006 . 1 13 . . . 59 Y HA . 16818 1 96 . 1 1 11 11 TYR HB2 H 1 3.025 0.000 . 2 1 . . . 59 Y HB2 . 16818 1 97 . 1 1 11 11 TYR HB3 H 1 2.965 0.012 . 2 12 . . . 59 Y HB3 . 16818 1 98 . 1 1 11 11 TYR HD1 H 1 7.096 0.012 . 3 9 . . . 59 Y HD1 . 16818 1 99 . 1 1 11 11 TYR HE1 H 1 7.580 0.003 . 3 6 . . . 59 Y HE1 . 16818 1 100 . 1 1 11 11 TYR CA C 13 58.685 0.029 . 1 8 . . . 59 Y CA . 16818 1 101 . 1 1 11 11 TYR CB C 13 41.357 0.051 . 1 9 . . . 59 Y CB . 16818 1 102 . 1 1 11 11 TYR N N 15 125.802 0.031 . 1 15 . . . 59 Y N . 16818 1 103 . 1 1 12 12 GLU H H 1 8.966 0.009 . 1 15 . . . 60 E H . 16818 1 104 . 1 1 12 12 GLU HA H 1 3.589 0.011 . 1 21 . . . 60 E HA . 16818 1 105 . 1 1 12 12 GLU HB2 H 1 2.007 0.007 . 2 9 . . . 60 E HB2 . 16818 1 106 . 1 1 12 12 GLU HB3 H 1 1.734 0.016 . 2 7 . . . 60 E HB3 . 16818 1 107 . 1 1 12 12 GLU HG2 H 1 1.571 0.010 . 2 15 . . . 60 E HG2 . 16818 1 108 . 1 1 12 12 GLU HG3 H 1 1.385 0.009 . 2 16 . . . 60 E HG3 . 16818 1 109 . 1 1 12 12 GLU CA C 13 56.974 0.073 . 1 10 . . . 60 E CA . 16818 1 110 . 1 1 12 12 GLU CB C 13 27.372 0.117 . 1 5 . . . 60 E CB . 16818 1 111 . 1 1 12 12 GLU CG C 13 36.076 0.037 . 1 19 . . . 60 E CG . 16818 1 112 . 1 1 12 12 GLU N N 15 126.307 0.039 . 1 13 . . . 60 E N . 16818 1 113 . 1 1 13 13 GLY H H 1 8.392 0.011 . 1 18 . . . 61 G H . 16818 1 114 . 1 1 13 13 GLY HA2 H 1 4.142 0.006 . 2 11 . . . 61 G HA2 . 16818 1 115 . 1 1 13 13 GLY HA3 H 1 3.560 0.005 . 2 9 . . . 61 G HA3 . 16818 1 116 . 1 1 13 13 GLY CA C 13 45.662 0.109 . 1 11 . . . 61 G CA . 16818 1 117 . 1 1 13 13 GLY N N 15 130.756 0.022 . 1 15 . . . 61 G N . 16818 1 118 . 1 1 14 14 LYS H H 1 7.945 0.012 . 1 17 . . . 62 K H . 16818 1 119 . 1 1 14 14 LYS HA H 1 4.574 0.007 . 1 24 . . . 62 K HA . 16818 1 120 . 1 1 14 14 LYS HB2 H 1 1.890 0.008 . 2 25 . . . 62 K HB2 . 16818 1 121 . 1 1 14 14 LYS HB3 H 1 1.588 0.007 . 2 17 . . . 62 K HB3 . 16818 1 122 . 1 1 14 14 LYS HD2 H 1 1.735 0.006 . 2 16 . . . 62 K HD2 . 16818 1 123 . 1 1 14 14 LYS HE2 H 1 3.028 0.009 . 2 15 . . . 62 K HE2 . 16818 1 124 . 1 1 14 14 LYS HG2 H 1 1.444 0.014 . 2 8 . . . 62 K HG2 . 16818 1 125 . 1 1 14 14 LYS HG3 H 1 1.290 0.009 . 2 14 . . . 62 K HG3 . 16818 1 126 . 1 1 14 14 LYS CA C 13 54.455 0.055 . 1 14 . . . 62 K CA . 16818 1 127 . 1 1 14 14 LYS CB C 13 35.811 0.034 . 1 26 . . . 62 K CB . 16818 1 128 . 1 1 14 14 LYS CD C 13 28.988 0.099 . 1 10 . . . 62 K CD . 16818 1 129 . 1 1 14 14 LYS CE C 13 42.202 0.062 . 1 7 . . . 62 K CE . 16818 1 130 . 1 1 14 14 LYS CG C 13 25.092 0.022 . 1 7 . . . 62 K CG . 16818 1 131 . 1 1 14 14 LYS N N 15 122.066 0.035 . 1 15 . . . 62 K N . 16818 1 132 . 1 1 15 15 GLU H H 1 8.106 0.005 . 1 13 . . . 63 E H . 16818 1 133 . 1 1 15 15 GLU HA H 1 4.696 0.015 . 1 25 . . . 63 E HA . 16818 1 134 . 1 1 15 15 GLU HB2 H 1 1.773 0.007 . 2 10 . . . 63 E HB2 . 16818 1 135 . 1 1 15 15 GLU HB3 H 1 1.565 0.009 . 2 16 . . . 63 E HB3 . 16818 1 136 . 1 1 15 15 GLU HG2 H 1 2.200 0.011 . 2 20 . . . 63 E HG2 . 16818 1 137 . 1 1 15 15 GLU HG3 H 1 1.891 0.008 . 2 13 . . . 63 E HG3 . 16818 1 138 . 1 1 15 15 GLU CA C 13 55.804 0.058 . 1 11 . . . 63 E CA . 16818 1 139 . 1 1 15 15 GLU CB C 13 31.721 0.069 . 1 13 . . . 63 E CB . 16818 1 140 . 1 1 15 15 GLU CG C 13 37.268 0.089 . 1 19 . . . 63 E CG . 16818 1 141 . 1 1 15 15 GLU N N 15 119.517 0.063 . 1 13 . . . 63 E N . 16818 1 142 . 1 1 16 16 PHE H H 1 9.173 0.008 . 1 19 . . . 64 F H . 16818 1 143 . 1 1 16 16 PHE HA H 1 5.421 0.024 . 1 17 . . . 64 F HA . 16818 1 144 . 1 1 16 16 PHE HB2 H 1 3.144 0.010 . 2 13 . . . 64 F HB2 . 16818 1 145 . 1 1 16 16 PHE HB3 H 1 2.360 0.007 . 2 12 . . . 64 F HB3 . 16818 1 146 . 1 1 16 16 PHE HD1 H 1 7.112 0.005 . 3 7 . . . 64 F HD1 . 16818 1 147 . 1 1 16 16 PHE CA C 13 56.494 0.075 . 1 9 . . . 64 F CA . 16818 1 148 . 1 1 16 16 PHE CB C 13 44.156 0.222 . 1 11 . . . 64 F CB . 16818 1 149 . 1 1 16 16 PHE N N 15 122.130 0.031 . 1 16 . . . 64 F N . 16818 1 150 . 1 1 17 17 ASP H H 1 8.503 0.004 . 1 13 . . . 65 D H . 16818 1 151 . 1 1 17 17 ASP HA H 1 4.402 0.010 . 1 15 . . . 65 D HA . 16818 1 152 . 1 1 17 17 ASP HB2 H 1 3.095 0.006 . 2 13 . . . 65 D HB2 . 16818 1 153 . 1 1 17 17 ASP HB3 H 1 2.554 0.006 . 2 14 . . . 65 D HB3 . 16818 1 154 . 1 1 17 17 ASP CA C 13 58.131 0.073 . 1 8 . . . 65 D CA . 16818 1 155 . 1 1 17 17 ASP CB C 13 42.883 0.078 . 1 15 . . . 65 D CB . 16818 1 156 . 1 1 17 17 ASP N N 15 120.503 0.020 . 1 13 . . . 65 D N . 16818 1 157 . 1 1 18 18 TYR H H 1 8.425 0.007 . 1 14 . . . 66 Y H . 16818 1 158 . 1 1 18 18 TYR HA H 1 4.415 0.004 . 1 9 . . . 66 Y HA . 16818 1 159 . 1 1 18 18 TYR HB2 H 1 2.165 0.007 . 2 10 . . . 66 Y HB2 . 16818 1 160 . 1 1 18 18 TYR HB3 H 1 1.737 0.004 . 2 7 . . . 66 Y HB3 . 16818 1 161 . 1 1 18 18 TYR HD1 H 1 6.977 0.018 . 3 6 . . . 66 Y HD1 . 16818 1 162 . 1 1 18 18 TYR CA C 13 56.662 0.026 . 1 6 . . . 66 Y CA . 16818 1 163 . 1 1 18 18 TYR CB C 13 43.689 0.034 . 1 9 . . . 66 Y CB . 16818 1 164 . 1 1 18 18 TYR N N 15 113.399 0.025 . 1 13 . . . 66 Y N . 16818 1 165 . 1 1 19 19 VAL H H 1 8.326 0.003 . 1 10 . . . 67 V H . 16818 1 166 . 1 1 19 19 VAL HA H 1 3.855 0.007 . 1 23 . . . 67 V HA . 16818 1 167 . 1 1 19 19 VAL HB H 1 1.787 0.016 . 1 17 . . . 67 V HB . 16818 1 168 . 1 1 19 19 VAL HG11 H 1 0.579 0.008 . 2 36 . . . 67 V HG11 . 16818 1 169 . 1 1 19 19 VAL HG12 H 1 0.579 0.008 . 2 36 . . . 67 V HG11 . 16818 1 170 . 1 1 19 19 VAL HG13 H 1 0.579 0.008 . 2 36 . . . 67 V HG11 . 16818 1 171 . 1 1 19 19 VAL HG21 H 1 0.352 0.010 . 2 22 . . . 67 V HG21 . 16818 1 172 . 1 1 19 19 VAL HG22 H 1 0.352 0.010 . 2 22 . . . 67 V HG21 . 16818 1 173 . 1 1 19 19 VAL HG23 H 1 0.352 0.010 . 2 22 . . . 67 V HG21 . 16818 1 174 . 1 1 19 19 VAL CA C 13 63.074 0.117 . 1 11 . . . 67 V CA . 16818 1 175 . 1 1 19 19 VAL CB C 13 33.165 0.101 . 1 9 . . . 67 V CB . 16818 1 176 . 1 1 19 19 VAL CG1 C 13 21.724 0.232 . 2 20 . . . 67 V CG1 . 16818 1 177 . 1 1 19 19 VAL N N 15 119.177 0.073 . 1 10 . . . 67 V N . 16818 1 178 . 1 1 20 20 PHE H H 1 8.125 0.011 . 1 16 . . . 68 F H . 16818 1 179 . 1 1 20 20 PHE HA H 1 4.889 0.006 . 1 15 . . . 68 F HA . 16818 1 180 . 1 1 20 20 PHE HB2 H 1 3.242 0.006 . 2 16 . . . 68 F HB2 . 16818 1 181 . 1 1 20 20 PHE HB3 H 1 2.720 0.005 . 2 17 . . . 68 F HB3 . 16818 1 182 . 1 1 20 20 PHE HD1 H 1 7.244 0.008 . 3 7 . . . 68 F HD1 . 16818 1 183 . 1 1 20 20 PHE CA C 13 56.833 0.058 . 1 8 . . . 68 F CA . 16818 1 184 . 1 1 20 20 PHE CB C 13 41.100 0.062 . 1 17 . . . 68 F CB . 16818 1 185 . 1 1 20 20 PHE N N 15 126.483 0.030 . 1 15 . . . 68 F N . 16818 1 186 . 1 1 21 21 SER H H 1 8.698 0.004 . 1 10 . . . 69 S H . 16818 1 187 . 1 1 21 21 SER HA H 1 5.142 0.011 . 1 12 . . . 69 S HA . 16818 1 188 . 1 1 21 21 SER HB2 H 1 3.696 0.022 . 2 9 . . . 69 S HB2 . 16818 1 189 . 1 1 21 21 SER CA C 13 57.492 0.080 . 1 8 . . . 69 S CA . 16818 1 190 . 1 1 21 21 SER CB C 13 63.745 0.087 . 1 4 . . . 69 S CB . 16818 1 191 . 1 1 21 21 SER N N 15 116.843 0.026 . 1 10 . . . 69 S N . 16818 1 192 . 1 1 22 22 ILE H H 1 9.002 0.010 . 1 9 . . . 70 I H . 16818 1 193 . 1 1 22 22 ILE HA H 1 4.171 0.006 . 1 24 . . . 70 I HA . 16818 1 194 . 1 1 22 22 ILE HB H 1 0.981 0.017 . 1 8 . . . 70 I HB . 16818 1 195 . 1 1 22 22 ILE HD11 H 1 -0.058 0.011 . 1 22 . . . 70 I HD11 . 16818 1 196 . 1 1 22 22 ILE HD12 H 1 -0.058 0.011 . 1 22 . . . 70 I HD11 . 16818 1 197 . 1 1 22 22 ILE HD13 H 1 -0.058 0.011 . 1 22 . . . 70 I HD11 . 16818 1 198 . 1 1 22 22 ILE HG12 H 1 0.561 0.010 . 2 15 . . . 70 I HG12 . 16818 1 199 . 1 1 22 22 ILE HG13 H 1 0.405 0.042 . 2 8 . . . 70 I HG13 . 16818 1 200 . 1 1 22 22 ILE HG21 H 1 0.387 0.012 . 1 35 . . . 70 I HG21 . 16818 1 201 . 1 1 22 22 ILE HG22 H 1 0.387 0.012 . 1 35 . . . 70 I HG21 . 16818 1 202 . 1 1 22 22 ILE HG23 H 1 0.387 0.012 . 1 35 . . . 70 I HG21 . 16818 1 203 . 1 1 22 22 ILE CA C 13 58.728 0.034 . 1 3 . . . 70 I CA . 16818 1 204 . 1 1 22 22 ILE CB C 13 41.068 0.029 . 1 3 . . . 70 I CB . 16818 1 205 . 1 1 22 22 ILE CD1 C 13 13.329 0.043 . 1 3 . . . 70 I CD1 . 16818 1 206 . 1 1 22 22 ILE CG1 C 13 27.673 0.025 . 1 2 . . . 70 I CG1 . 16818 1 207 . 1 1 22 22 ILE CG2 C 13 16.147 0.077 . 1 18 . . . 70 I CG2 . 16818 1 208 . 1 1 22 22 ILE N N 15 124.935 0.065 . 1 9 . . . 70 I N . 16818 1 209 . 1 1 23 23 ASP H H 1 8.131 0.005 . 1 6 . . . 71 D H . 16818 1 210 . 1 1 23 23 ASP HA H 1 5.115 0.000 . 1 4 . . . 71 D HA . 16818 1 211 . 1 1 23 23 ASP HB2 H 1 2.575 0.010 . 2 2 . . . 71 D HB2 . 16818 1 212 . 1 1 23 23 ASP HB3 H 1 2.443 0.012 . 2 2 . . . 71 D HB3 . 16818 1 213 . 1 1 23 23 ASP CA C 13 52.499 0.000 . 1 2 . . . 71 D CA . 16818 1 214 . 1 1 23 23 ASP CB C 13 41.101 0.005 . 1 2 . . . 71 D CB . 16818 1 215 . 1 1 23 23 ASP N N 15 127.240 0.020 . 1 6 . . . 71 D N . 16818 1 216 . 1 1 24 24 VAL H H 1 8.235 0.000 . 1 2 . . . 72 V H . 16818 1 217 . 1 1 24 24 VAL HA H 1 3.855 0.006 . 1 8 . . . 72 V HA . 16818 1 218 . 1 1 24 24 VAL HB H 1 1.645 0.007 . 1 4 . . . 72 V HB . 16818 1 219 . 1 1 24 24 VAL HG11 H 1 0.655 0.003 . 2 3 . . . 72 V HG11 . 16818 1 220 . 1 1 24 24 VAL HG12 H 1 0.655 0.003 . 2 3 . . . 72 V HG11 . 16818 1 221 . 1 1 24 24 VAL HG13 H 1 0.655 0.003 . 2 3 . . . 72 V HG11 . 16818 1 222 . 1 1 24 24 VAL HG21 H 1 0.361 0.005 . 2 3 . . . 72 V HG21 . 16818 1 223 . 1 1 24 24 VAL HG22 H 1 0.361 0.005 . 2 3 . . . 72 V HG21 . 16818 1 224 . 1 1 24 24 VAL HG23 H 1 0.361 0.005 . 2 3 . . . 72 V HG21 . 16818 1 225 . 1 1 24 24 VAL CA C 13 62.631 0.089 . 1 5 . . . 72 V CA . 16818 1 226 . 1 1 24 24 VAL CB C 13 32.027 0.041 . 1 4 . . . 72 V CB . 16818 1 227 . 1 1 24 24 VAL CG1 C 13 20.442 0.155 . 2 9 . . . 72 V CG1 . 16818 1 228 . 1 1 24 24 VAL N N 15 118.814 0.000 . 1 1 . . . 72 V N . 16818 1 229 . 1 1 25 25 ASN H H 1 8.096 0.006 . 1 4 . . . 73 N H . 16818 1 230 . 1 1 25 25 ASN HA H 1 4.720 0.008 . 1 5 . . . 73 N HA . 16818 1 231 . 1 1 25 25 ASN HB2 H 1 2.846 0.011 . 2 6 . . . 73 N HB2 . 16818 1 232 . 1 1 25 25 ASN HB3 H 1 2.662 0.007 . 2 5 . . . 73 N HB3 . 16818 1 233 . 1 1 25 25 ASN CA C 13 52.951 0.084 . 1 3 . . . 73 N CA . 16818 1 234 . 1 1 25 25 ASN CB C 13 39.888 0.019 . 1 7 . . . 73 N CB . 16818 1 235 . 1 1 25 25 ASN N N 15 116.540 0.021 . 1 4 . . . 73 N N . 16818 1 236 . 1 1 26 26 GLU H H 1 8.639 0.006 . 1 3 . . . 74 E H . 16818 1 237 . 1 1 26 26 GLU HA H 1 4.223 0.001 . 1 5 . . . 74 E HA . 16818 1 238 . 1 1 26 26 GLU HB2 H 1 2.015 0.010 . 2 2 . . . 74 E HB2 . 16818 1 239 . 1 1 26 26 GLU HG2 H 1 2.277 0.003 . 2 5 . . . 74 E HG2 . 16818 1 240 . 1 1 26 26 GLU CA C 13 57.483 0.055 . 1 4 . . . 74 E CA . 16818 1 241 . 1 1 26 26 GLU CB C 13 29.468 0.000 . 1 1 . . . 74 E CB . 16818 1 242 . 1 1 26 26 GLU CG C 13 36.276 0.059 . 1 4 . . . 74 E CG . 16818 1 243 . 1 1 26 26 GLU N N 15 122.630 0.025 . 1 3 . . . 74 E N . 16818 1 244 . 1 1 27 27 GLY H H 1 8.893 0.004 . 1 4 . . . 75 G H . 16818 1 245 . 1 1 27 27 GLY HA2 H 1 4.198 0.007 . 2 2 . . . 75 G HA2 . 16818 1 246 . 1 1 27 27 GLY HA3 H 1 3.799 0.006 . 2 4 . . . 75 G HA3 . 16818 1 247 . 1 1 27 27 GLY CA C 13 45.487 0.037 . 1 4 . . . 75 G CA . 16818 1 248 . 1 1 27 27 GLY N N 15 113.478 0.028 . 1 4 . . . 75 G N . 16818 1 249 . 1 1 28 28 GLY H H 1 8.143 0.004 . 1 2 . . . 76 G H . 16818 1 250 . 1 1 28 28 GLY HA2 H 1 4.418 0.005 . 2 4 . . . 76 G HA2 . 16818 1 251 . 1 1 28 28 GLY HA3 H 1 3.902 0.006 . 2 4 . . . 76 G HA3 . 16818 1 252 . 1 1 28 28 GLY CA C 13 44.351 0.015 . 1 4 . . . 76 G CA . 16818 1 253 . 1 1 28 28 GLY N N 15 109.020 0.040 . 1 2 . . . 76 G N . 16818 1 254 . 1 1 29 29 PRO HA H 1 4.415 0.006 . 1 10 . . . 77 P HA . 16818 1 255 . 1 1 29 29 PRO HB2 H 1 2.117 0.009 . 2 6 . . . 77 P HB2 . 16818 1 256 . 1 1 29 29 PRO HB3 H 1 1.605 0.009 . 2 5 . . . 77 P HB3 . 16818 1 257 . 1 1 29 29 PRO HD2 H 1 3.604 0.010 . 2 10 . . . 77 P HD . 16818 1 258 . 1 1 29 29 PRO HD3 H 1 3.604 0.010 . 2 10 . . . 77 P HD . 16818 1 259 . 1 1 29 29 PRO HG2 H 1 1.931 0.000 . 2 1 . . . 77 P HG2 . 16818 1 260 . 1 1 29 29 PRO HG3 H 1 1.769 0.004 . 2 4 . . . 77 P HG3 . 16818 1 261 . 1 1 29 29 PRO CA C 13 62.646 0.031 . 1 6 . . . 77 P CA . 16818 1 262 . 1 1 29 29 PRO CB C 13 32.017 0.020 . 1 7 . . . 77 P CB . 16818 1 263 . 1 1 29 29 PRO CD C 13 49.912 0.176 . 1 5 . . . 77 P CD . 16818 1 264 . 1 1 29 29 PRO CG C 13 26.637 0.111 . 1 4 . . . 77 P CG . 16818 1 265 . 1 1 30 30 SER H H 1 7.969 0.002 . 1 5 . . . 78 S H . 16818 1 266 . 1 1 30 30 SER HA H 1 4.718 0.006 . 1 6 . . . 78 S HA . 16818 1 267 . 1 1 30 30 SER HB2 H 1 3.681 0.002 . 2 2 . . . 78 S HB2 . 16818 1 268 . 1 1 30 30 SER HB3 H 1 3.565 0.007 . 2 2 . . . 78 S HB3 . 16818 1 269 . 1 1 30 30 SER CA C 13 57.786 0.034 . 1 4 . . . 78 S CA . 16818 1 270 . 1 1 30 30 SER CB C 13 64.068 0.153 . 1 3 . . . 78 S CB . 16818 1 271 . 1 1 30 30 SER N N 15 114.529 0.016 . 1 5 . . . 78 S N . 16818 1 272 . 1 1 31 31 TYR H H 1 8.863 0.002 . 1 3 . . . 79 Y H . 16818 1 273 . 1 1 31 31 TYR HA H 1 4.714 0.001 . 1 4 . . . 79 Y HA . 16818 1 274 . 1 1 31 31 TYR HB2 H 1 3.141 0.000 . 2 1 . . . 79 Y HB2 . 16818 1 275 . 1 1 31 31 TYR HB3 H 1 2.884 0.000 . 2 1 . . . 79 Y HB3 . 16818 1 276 . 1 1 31 31 TYR HD1 H 1 7.145 0.000 . 3 1 . . . 79 Y HD . 16818 1 277 . 1 1 31 31 TYR HD2 H 1 7.145 0.000 . 3 1 . . . 79 Y HD . 16818 1 278 . 1 1 31 31 TYR CA C 13 57.400 0.000 . 1 3 . . . 79 Y CA . 16818 1 279 . 1 1 31 31 TYR N N 15 122.610 0.022 . 1 3 . . . 79 Y N . 16818 1 280 . 1 1 32 32 LYS H H 1 8.660 0.000 . 1 1 . . . 80 K H . 16818 1 281 . 1 1 32 32 LYS HA H 1 5.078 0.006 . 1 24 . . . 80 K HA . 16818 1 282 . 1 1 32 32 LYS HB2 H 1 1.890 0.007 . 2 21 . . . 80 K HB2 . 16818 1 283 . 1 1 32 32 LYS HB3 H 1 1.050 0.008 . 2 25 . . . 80 K HB3 . 16818 1 284 . 1 1 32 32 LYS HD2 H 1 1.573 0.014 . 2 18 . . . 80 K HD2 . 16818 1 285 . 1 1 32 32 LYS HD3 H 1 1.475 0.002 . 2 4 . . . 80 K HD3 . 16818 1 286 . 1 1 32 32 LYS HE2 H 1 2.947 0.006 . 2 26 . . . 80 K HE2 . 16818 1 287 . 1 1 32 32 LYS HG2 H 1 1.450 0.016 . 2 12 . . . 80 K HG2 . 16818 1 288 . 1 1 32 32 LYS CA C 13 54.270 0.108 . 1 11 . . . 80 K CA . 16818 1 289 . 1 1 32 32 LYS CB C 13 33.402 0.043 . 1 25 . . . 80 K CB . 16818 1 290 . 1 1 32 32 LYS CD C 13 28.666 0.040 . 1 13 . . . 80 K CD . 16818 1 291 . 1 1 32 32 LYS CE C 13 42.497 0.095 . 1 13 . . . 80 K CE . 16818 1 292 . 1 1 32 32 LYS CG C 13 24.822 0.097 . 1 4 . . . 80 K CG . 16818 1 293 . 1 1 32 32 LYS N N 15 119.781 0.000 . 1 1 . . . 80 K N . 16818 1 294 . 1 1 33 33 LEU H H 1 8.769 0.008 . 1 23 . . . 81 L H . 16818 1 295 . 1 1 33 33 LEU HA H 1 4.650 0.006 . 1 23 . . . 81 L HA . 16818 1 296 . 1 1 33 33 LEU HB2 H 1 1.511 0.008 . 2 27 . . . 81 L HB2 . 16818 1 297 . 1 1 33 33 LEU HB3 H 1 0.522 0.013 . 2 21 . . . 81 L HB3 . 16818 1 298 . 1 1 33 33 LEU HD11 H 1 0.300 0.011 . 2 11 . . . 81 L HD11 . 16818 1 299 . 1 1 33 33 LEU HD12 H 1 0.300 0.011 . 2 11 . . . 81 L HD11 . 16818 1 300 . 1 1 33 33 LEU HD13 H 1 0.300 0.011 . 2 11 . . . 81 L HD11 . 16818 1 301 . 1 1 33 33 LEU HD21 H 1 0.131 0.008 . 2 29 . . . 81 L HD21 . 16818 1 302 . 1 1 33 33 LEU HD22 H 1 0.131 0.008 . 2 29 . . . 81 L HD21 . 16818 1 303 . 1 1 33 33 LEU HD23 H 1 0.131 0.008 . 2 29 . . . 81 L HD21 . 16818 1 304 . 1 1 33 33 LEU HG H 1 1.248 0.009 . 1 21 . . . 81 L HG . 16818 1 305 . 1 1 33 33 LEU CA C 13 51.307 0.152 . 1 13 . . . 81 L CA . 16818 1 306 . 1 1 33 33 LEU CB C 13 44.684 0.108 . 1 20 . . . 81 L CB . 16818 1 307 . 1 1 33 33 LEU CD1 C 13 23.996 0.154 . 2 17 . . . 81 L CD1 . 16818 1 308 . 1 1 33 33 LEU CG C 13 27.551 0.175 . 1 12 . . . 81 L CG . 16818 1 309 . 1 1 33 33 LEU N N 15 124.156 0.026 . 1 22 . . . 81 L N . 16818 1 310 . 1 1 34 34 PRO HA H 1 4.613 0.010 . 1 28 . . . 82 P HA . 16818 1 311 . 1 1 34 34 PRO HB2 H 1 0.402 0.014 . 2 30 . . . 82 P HB2 . 16818 1 312 . 1 1 34 34 PRO HB3 H 1 -0.026 0.009 . 2 30 . . . 82 P HB3 . 16818 1 313 . 1 1 34 34 PRO HD2 H 1 3.626 0.009 . 2 29 . . . 82 P HD2 . 16818 1 314 . 1 1 34 34 PRO HD3 H 1 2.956 0.008 . 2 29 . . . 82 P HD3 . 16818 1 315 . 1 1 34 34 PRO HG2 H 1 1.604 0.013 . 2 23 . . . 82 P HG2 . 16818 1 316 . 1 1 34 34 PRO HG3 H 1 1.131 0.009 . 2 23 . . . 82 P HG3 . 16818 1 317 . 1 1 34 34 PRO CA C 13 61.417 0.036 . 1 15 . . . 82 P CA . 16818 1 318 . 1 1 34 34 PRO CB C 13 29.921 0.084 . 1 33 . . . 82 P CB . 16818 1 319 . 1 1 34 34 PRO CD C 13 50.477 0.167 . 1 29 . . . 82 P CD . 16818 1 320 . 1 1 34 34 PRO CG C 13 27.076 0.127 . 1 24 . . . 82 P CG . 16818 1 321 . 1 1 35 35 TYR H H 1 8.923 0.008 . 1 18 . . . 83 Y H . 16818 1 322 . 1 1 35 35 TYR HA H 1 4.904 0.006 . 1 16 . . . 83 Y HA . 16818 1 323 . 1 1 35 35 TYR HB2 H 1 2.989 0.004 . 2 10 . . . 83 Y HB2 . 16818 1 324 . 1 1 35 35 TYR HB3 H 1 2.450 0.014 . 2 11 . . . 83 Y HB3 . 16818 1 325 . 1 1 35 35 TYR HD1 H 1 7.126 0.020 . 3 6 . . . 83 Y HD1 . 16818 1 326 . 1 1 35 35 TYR HD2 H 1 7.141 0.000 . 3 0 . . . 83 Y HD2 . 16818 1 327 . 1 1 35 35 TYR HE1 H 1 7.139 0.005 . 3 3 . . . 83 Y HE1 . 16818 1 328 . 1 1 35 35 TYR CA C 13 58.527 0.053 . 1 9 . . . 83 Y CA . 16818 1 329 . 1 1 35 35 TYR CB C 13 43.215 0.045 . 1 12 . . . 83 Y CB . 16818 1 330 . 1 1 35 35 TYR N N 15 122.405 0.032 . 1 17 . . . 83 Y N . 16818 1 331 . 1 1 36 36 ASN H H 1 7.566 0.007 . 1 11 . . . 84 N H . 16818 1 332 . 1 1 36 36 ASN HA H 1 5.623 0.356 . 1 16 . . . 84 N HA . 16818 1 333 . 1 1 36 36 ASN HB2 H 1 2.631 0.013 . 2 5 . . . 84 N HB2 . 16818 1 334 . 1 1 36 36 ASN HD21 H 1 7.893 0.004 . 2 2 . . . 84 N HD21 . 16818 1 335 . 1 1 36 36 ASN HD22 H 1 6.581 0.013 . 2 9 . . . 84 N HD22 . 16818 1 336 . 1 1 36 36 ASN CA C 13 51.246 0.039 . 1 7 . . . 84 N CA . 16818 1 337 . 1 1 36 36 ASN CB C 13 40.289 0.245 . 1 5 . . . 84 N CB . 16818 1 338 . 1 1 36 36 ASN N N 15 125.954 0.021 . 1 11 . . . 84 N N . 16818 1 339 . 1 1 36 36 ASN ND2 N 15 114.127 0.286 . 1 4 . . . 84 N ND2 . 16818 1 340 . 1 1 37 37 THR H H 1 9.755 0.013 . 1 15 . . . 85 T H . 16818 1 341 . 1 1 37 37 THR HA H 1 4.032 0.006 . 1 13 . . . 85 T HA . 16818 1 342 . 1 1 37 37 THR HB H 1 4.421 0.008 . 1 13 . . . 85 T HB . 16818 1 343 . 1 1 37 37 THR HG21 H 1 1.593 0.008 . 1 16 . . . 85 T HG21 . 16818 1 344 . 1 1 37 37 THR HG22 H 1 1.593 0.008 . 1 16 . . . 85 T HG21 . 16818 1 345 . 1 1 37 37 THR HG23 H 1 1.593 0.008 . 1 16 . . . 85 T HG21 . 16818 1 346 . 1 1 37 37 THR CA C 13 65.175 0.057 . 1 8 . . . 85 T CA . 16818 1 347 . 1 1 37 37 THR CB C 13 68.929 0.086 . 1 7 . . . 85 T CB . 16818 1 348 . 1 1 37 37 THR CG2 C 13 22.576 0.023 . 1 9 . . . 85 T CG2 . 16818 1 349 . 1 1 37 37 THR N N 15 113.910 0.018 . 1 12 . . . 85 T N . 16818 1 350 . 1 1 38 38 SER H H 1 7.737 0.011 . 1 17 . . . 86 S H . 16818 1 351 . 1 1 38 38 SER HA H 1 4.283 0.007 . 1 12 . . . 86 S HA . 16818 1 352 . 1 1 38 38 SER HB2 H 1 4.068 0.012 . 2 12 . . . 86 S HB2 . 16818 1 353 . 1 1 38 38 SER HB3 H 1 3.831 0.010 . 2 10 . . . 86 S HB3 . 16818 1 354 . 1 1 38 38 SER CA C 13 59.097 0.141 . 1 6 . . . 86 S CA . 16818 1 355 . 1 1 38 38 SER CB C 13 63.313 0.106 . 1 10 . . . 86 S CB . 16818 1 356 . 1 1 38 38 SER N N 15 112.951 0.040 . 1 15 . . . 86 S N . 16818 1 357 . 1 1 39 39 ASP H H 1 8.145 0.004 . 1 15 . . . 87 D H . 16818 1 358 . 1 1 39 39 ASP HA H 1 4.819 0.014 . 1 12 . . . 87 D HA . 16818 1 359 . 1 1 39 39 ASP HB2 H 1 3.100 0.007 . 2 9 . . . 87 D HB2 . 16818 1 360 . 1 1 39 39 ASP HB3 H 1 2.613 0.011 . 2 8 . . . 87 D HB3 . 16818 1 361 . 1 1 39 39 ASP CA C 13 53.744 0.106 . 1 6 . . . 87 D CA . 16818 1 362 . 1 1 39 39 ASP CB C 13 41.269 0.061 . 1 7 . . . 87 D CB . 16818 1 363 . 1 1 39 39 ASP N N 15 123.340 0.033 . 1 15 . . . 87 D N . 16818 1 364 . 1 1 40 40 ASP H H 1 9.261 0.011 . 1 10 . . . 88 D H . 16818 1 365 . 1 1 40 40 ASP HA H 1 5.111 0.006 . 1 10 . . . 88 D HA . 16818 1 366 . 1 1 40 40 ASP HB2 H 1 3.018 0.006 . 2 10 . . . 88 D HB2 . 16818 1 367 . 1 1 40 40 ASP CA C 13 52.318 0.138 . 1 5 . . . 88 D CA . 16818 1 368 . 1 1 40 40 ASP N N 15 125.332 0.018 . 1 9 . . . 88 D N . 16818 1 369 . 1 1 41 41 PRO HA H 1 4.122 0.008 . 1 18 . . . 89 P HA . 16818 1 370 . 1 1 41 41 PRO HB2 H 1 1.988 0.014 . 2 18 . . . 89 P HB2 . 16818 1 371 . 1 1 41 41 PRO HB3 H 1 1.448 0.008 . 2 16 . . . 89 P HB3 . 16818 1 372 . 1 1 41 41 PRO HD2 H 1 4.380 0.002 . 2 7 . . . 89 P HD2 . 16818 1 373 . 1 1 41 41 PRO HD3 H 1 4.269 0.009 . 2 12 . . . 89 P HD3 . 16818 1 374 . 1 1 41 41 PRO HG2 H 1 2.016 0.007 . 2 5 . . . 89 P HG2 . 16818 1 375 . 1 1 41 41 PRO CA C 13 66.049 0.043 . 1 12 . . . 89 P CA . 16818 1 376 . 1 1 41 41 PRO CB C 13 32.354 0.064 . 1 18 . . . 89 P CB . 16818 1 377 . 1 1 41 41 PRO CD C 13 51.782 0.054 . 1 10 . . . 89 P CD . 16818 1 378 . 1 1 41 41 PRO CG C 13 27.367 0.077 . 1 6 . . . 89 P CG . 16818 1 379 . 1 1 42 42 TRP H H 1 8.157 0.009 . 1 13 . . . 90 W H . 16818 1 380 . 1 1 42 42 TRP HA H 1 4.054 0.017 . 1 9 . . . 90 W HA . 16818 1 381 . 1 1 42 42 TRP HB2 H 1 3.567 0.012 . 2 10 . . . 90 W HB2 . 16818 1 382 . 1 1 42 42 TRP HB3 H 1 3.329 0.011 . 2 17 . . . 90 W HB3 . 16818 1 383 . 1 1 42 42 TRP HE1 H 1 10.263 0.000 . 1 1 . . . 90 W HE1 . 16818 1 384 . 1 1 42 42 TRP HH2 H 1 6.572 0.000 . 1 0 . . . 90 W HH2 . 16818 1 385 . 1 1 42 42 TRP CA C 13 56.130 0.000 . 1 1 . . . 90 W CA . 16818 1 386 . 1 1 42 42 TRP CB C 13 27.802 0.121 . 1 13 . . . 90 W CB . 16818 1 387 . 1 1 42 42 TRP N N 15 119.713 0.040 . 1 13 . . . 90 W N . 16818 1 388 . 1 1 42 42 TRP NE1 N 15 129.461 0.000 . 1 1 . . . 90 W NE1 . 16818 1 389 . 1 1 43 43 LEU H H 1 8.318 0.008 . 1 13 . . . 91 L H . 16818 1 390 . 1 1 43 43 LEU HA H 1 4.388 0.011 . 1 17 . . . 91 L HA . 16818 1 391 . 1 1 43 43 LEU HB2 H 1 1.949 0.012 . 2 19 . . . 91 L HB2 . 16818 1 392 . 1 1 43 43 LEU HD21 H 1 1.060 0.017 . 2 18 . . . 91 L HD21 . 16818 1 393 . 1 1 43 43 LEU HD22 H 1 1.060 0.017 . 2 18 . . . 91 L HD21 . 16818 1 394 . 1 1 43 43 LEU HD23 H 1 1.060 0.017 . 2 18 . . . 91 L HD21 . 16818 1 395 . 1 1 43 43 LEU HG H 1 1.870 0.012 . 1 10 . . . 91 L HG . 16818 1 396 . 1 1 43 43 LEU CA C 13 57.878 0.036 . 1 9 . . . 91 L CA . 16818 1 397 . 1 1 43 43 LEU CB C 13 42.097 0.095 . 1 10 . . . 91 L CB . 16818 1 398 . 1 1 43 43 LEU CD1 C 13 24.453 0.109 . 2 7 . . . 91 L CD1 . 16818 1 399 . 1 1 43 43 LEU CG C 13 27.198 0.035 . 1 6 . . . 91 L CG . 16818 1 400 . 1 1 43 43 LEU N N 15 122.681 0.033 . 1 12 . . . 91 L N . 16818 1 401 . 1 1 44 44 THR H H 1 8.301 0.007 . 1 17 . . . 92 T H . 16818 1 402 . 1 1 44 44 THR HA H 1 4.114 0.011 . 1 15 . . . 92 T HA . 16818 1 403 . 1 1 44 44 THR HB H 1 4.283 0.006 . 1 13 . . . 92 T HB . 16818 1 404 . 1 1 44 44 THR HG21 H 1 1.512 0.014 . 1 22 . . . 92 T HG21 . 16818 1 405 . 1 1 44 44 THR HG22 H 1 1.512 0.014 . 1 22 . . . 92 T HG21 . 16818 1 406 . 1 1 44 44 THR HG23 H 1 1.512 0.014 . 1 22 . . . 92 T HG21 . 16818 1 407 . 1 1 44 44 THR CA C 13 67.582 0.039 . 1 8 . . . 92 T CA . 16818 1 408 . 1 1 44 44 THR CB C 13 68.663 0.096 . 1 7 . . . 92 T CB . 16818 1 409 . 1 1 44 44 THR CG2 C 13 22.199 0.045 . 1 15 . . . 92 T CG2 . 16818 1 410 . 1 1 44 44 THR N N 15 115.061 0.023 . 1 16 . . . 92 T N . 16818 1 411 . 1 1 45 45 ALA H H 1 8.273 0.004 . 1 15 . . . 93 A H . 16818 1 412 . 1 1 45 45 ALA HA H 1 3.871 0.005 . 1 20 . . . 93 A HA . 16818 1 413 . 1 1 45 45 ALA HB1 H 1 1.467 0.006 . 1 29 . . . 93 A HB1 . 16818 1 414 . 1 1 45 45 ALA HB2 H 1 1.467 0.006 . 1 29 . . . 93 A HB1 . 16818 1 415 . 1 1 45 45 ALA HB3 H 1 1.467 0.006 . 1 29 . . . 93 A HB1 . 16818 1 416 . 1 1 45 45 ALA CA C 13 56.118 0.035 . 1 11 . . . 93 A CA . 16818 1 417 . 1 1 45 45 ALA CB C 13 19.449 0.091 . 1 12 . . . 93 A CB . 16818 1 418 . 1 1 45 45 ALA N N 15 124.590 0.026 . 1 14 . . . 93 A N . 16818 1 419 . 1 1 46 46 TYR H H 1 8.458 0.008 . 1 13 . . . 94 Y H . 16818 1 420 . 1 1 46 46 TYR HA H 1 4.011 0.009 . 1 15 . . . 94 Y HA . 16818 1 421 . 1 1 46 46 TYR HB2 H 1 3.299 0.005 . 2 19 . . . 94 Y HB2 . 16818 1 422 . 1 1 46 46 TYR HD1 H 1 7.197 0.016 . 3 9 . . . 94 Y HD1 . 16818 1 423 . 1 1 46 46 TYR CA C 13 62.454 0.059 . 1 8 . . . 94 Y CA . 16818 1 424 . 1 1 46 46 TYR CB C 13 38.764 0.081 . 1 9 . . . 94 Y CB . 16818 1 425 . 1 1 46 46 TYR N N 15 119.405 0.031 . 1 12 . . . 94 Y N . 16818 1 426 . 1 1 47 47 ASN H H 1 8.584 0.004 . 1 17 . . . 95 N H . 16818 1 427 . 1 1 47 47 ASN HA H 1 4.448 0.008 . 1 15 . . . 95 N HA . 16818 1 428 . 1 1 47 47 ASN HB2 H 1 3.086 0.010 . 2 11 . . . 95 N HB2 . 16818 1 429 . 1 1 47 47 ASN HB3 H 1 2.936 0.010 . 2 10 . . . 95 N HB3 . 16818 1 430 . 1 1 47 47 ASN HD21 H 1 7.771 0.013 . 2 3 . . . 95 N HD21 . 16818 1 431 . 1 1 47 47 ASN HD22 H 1 6.993 0.016 . 2 3 . . . 95 N HD22 . 16818 1 432 . 1 1 47 47 ASN CA C 13 56.137 0.050 . 1 7 . . . 95 N CA . 16818 1 433 . 1 1 47 47 ASN CB C 13 38.282 0.188 . 1 12 . . . 95 N CB . 16818 1 434 . 1 1 47 47 ASN N N 15 118.073 0.020 . 1 16 . . . 95 N N . 16818 1 435 . 1 1 47 47 ASN ND2 N 15 111.025 0.069 . 1 4 . . . 95 N ND2 . 16818 1 436 . 1 1 48 48 PHE H H 1 8.382 0.007 . 1 10 . . . 96 F H . 16818 1 437 . 1 1 48 48 PHE HA H 1 4.357 0.009 . 1 17 . . . 96 F HA . 16818 1 438 . 1 1 48 48 PHE HB2 H 1 3.282 0.012 . 2 16 . . . 96 F HB2 . 16818 1 439 . 1 1 48 48 PHE HD1 H 1 7.133 0.004 . 3 9 . . . 96 F HD1 . 16818 1 440 . 1 1 48 48 PHE CA C 13 60.698 0.047 . 1 9 . . . 96 F CA . 16818 1 441 . 1 1 48 48 PHE CB C 13 38.944 0.057 . 1 8 . . . 96 F CB . 16818 1 442 . 1 1 48 48 PHE N N 15 122.951 0.052 . 1 9 . . . 96 F N . 16818 1 443 . 1 1 49 49 LEU H H 1 8.226 0.005 . 1 18 . . . 97 L H . 16818 1 444 . 1 1 49 49 LEU HA H 1 3.509 0.009 . 1 29 . . . 97 L HA . 16818 1 445 . 1 1 49 49 LEU HB2 H 1 1.938 0.009 . 2 29 . . . 97 L HB2 . 16818 1 446 . 1 1 49 49 LEU HB3 H 1 1.238 0.010 . 2 29 . . . 97 L HB3 . 16818 1 447 . 1 1 49 49 LEU HD11 H 1 0.902 0.017 . 2 40 . . . 97 L HD11 . 16818 1 448 . 1 1 49 49 LEU HD12 H 1 0.902 0.017 . 2 40 . . . 97 L HD11 . 16818 1 449 . 1 1 49 49 LEU HD13 H 1 0.902 0.017 . 2 40 . . . 97 L HD11 . 16818 1 450 . 1 1 49 49 LEU HG H 1 2.255 0.008 . 1 20 . . . 97 L HG . 16818 1 451 . 1 1 49 49 LEU CA C 13 58.082 0.040 . 1 14 . . . 97 L CA . 16818 1 452 . 1 1 49 49 LEU CB C 13 40.190 0.054 . 1 26 . . . 97 L CB . 16818 1 453 . 1 1 49 49 LEU CD1 C 13 24.584 0.148 . 2 15 . . . 97 L CD1 . 16818 1 454 . 1 1 49 49 LEU CG C 13 26.772 0.198 . 1 10 . . . 97 L CG . 16818 1 455 . 1 1 49 49 LEU N N 15 121.549 0.035 . 1 17 . . . 97 L N . 16818 1 456 . 1 1 50 50 GLN H H 1 7.707 0.017 . 1 22 . . . 98 Q H . 16818 1 457 . 1 1 50 50 GLN HA H 1 4.000 0.006 . 1 16 . . . 98 Q HA . 16818 1 458 . 1 1 50 50 GLN HB2 H 1 1.773 0.010 . 2 8 . . . 98 Q HB2 . 16818 1 459 . 1 1 50 50 GLN HE21 H 1 7.213 0.003 . 2 5 . . . 98 Q HE21 . 16818 1 460 . 1 1 50 50 GLN HE22 H 1 6.758 0.004 . 2 6 . . . 98 Q HE22 . 16818 1 461 . 1 1 50 50 GLN HG2 H 1 2.234 0.008 . 2 9 . . . 98 Q HG2 . 16818 1 462 . 1 1 50 50 GLN HG3 H 1 2.060 0.010 . 2 9 . . . 98 Q HG3 . 16818 1 463 . 1 1 50 50 GLN CA C 13 58.752 0.052 . 1 8 . . . 98 Q CA . 16818 1 464 . 1 1 50 50 GLN CB C 13 28.949 0.069 . 1 6 . . . 98 Q CB . 16818 1 465 . 1 1 50 50 GLN CG C 13 33.880 0.037 . 1 13 . . . 98 Q CG . 16818 1 466 . 1 1 50 50 GLN N N 15 117.005 0.030 . 1 19 . . . 98 Q N . 16818 1 467 . 1 1 50 50 GLN NE2 N 15 111.599 0.255 . 1 8 . . . 98 Q NE2 . 16818 1 468 . 1 1 51 51 LYS H H 1 8.348 0.010 . 1 19 . . . 99 K H . 16818 1 469 . 1 1 51 51 LYS HA H 1 4.003 0.007 . 1 19 . . . 99 K HA . 16818 1 470 . 1 1 51 51 LYS HB2 H 1 2.014 0.011 . 2 8 . . . 99 K HB2 . 16818 1 471 . 1 1 51 51 LYS HB3 H 1 1.779 0.006 . 2 8 . . . 99 K HB3 . 16818 1 472 . 1 1 51 51 LYS HD2 H 1 1.760 0.009 . 2 6 . . . 99 K HD2 . 16818 1 473 . 1 1 51 51 LYS HE2 H 1 3.092 0.012 . 2 10 . . . 99 K HE2 . 16818 1 474 . 1 1 51 51 LYS HG2 H 1 1.465 0.012 . 2 10 . . . 99 K HG2 . 16818 1 475 . 1 1 51 51 LYS CA C 13 58.574 0.134 . 1 9 . . . 99 K CA . 16818 1 476 . 1 1 51 51 LYS CB C 13 32.470 0.070 . 1 9 . . . 99 K CB . 16818 1 477 . 1 1 51 51 LYS CD C 13 29.237 0.000 . 1 3 . . . 99 K CD . 16818 1 478 . 1 1 51 51 LYS CE C 13 42.285 0.036 . 1 3 . . . 99 K CE . 16818 1 479 . 1 1 51 51 LYS CG C 13 24.598 0.233 . 1 5 . . . 99 K CG . 16818 1 480 . 1 1 51 51 LYS N N 15 119.804 0.108 . 1 18 . . . 99 K N . 16818 1 481 . 1 1 52 52 ASN H H 1 6.802 0.012 . 1 22 . . . 100 N H . 16818 1 482 . 1 1 52 52 ASN HA H 1 4.642 0.008 . 1 14 . . . 100 N HA . 16818 1 483 . 1 1 52 52 ASN HB2 H 1 2.343 0.010 . 2 17 . . . 100 N HB2 . 16818 1 484 . 1 1 52 52 ASN HB3 H 1 1.539 0.009 . 2 14 . . . 100 N HB3 . 16818 1 485 . 1 1 52 52 ASN HD21 H 1 7.652 0.004 . 2 2 . . . 100 N HD21 . 16818 1 486 . 1 1 52 52 ASN HD22 H 1 6.698 0.058 . 2 3 . . . 100 N HD22 . 16818 1 487 . 1 1 52 52 ASN CA C 13 53.196 0.112 . 1 8 . . . 100 N CA . 16818 1 488 . 1 1 52 52 ASN CB C 13 40.222 0.166 . 1 19 . . . 100 N CB . 16818 1 489 . 1 1 52 52 ASN N N 15 112.227 0.034 . 1 19 . . . 100 N N . 16818 1 490 . 1 1 52 52 ASN ND2 N 15 112.448 0.052 . 1 4 . . . 100 N ND2 . 16818 1 491 . 1 1 53 53 ASP H H 1 7.614 0.007 . 1 16 . . . 101 D H . 16818 1 492 . 1 1 53 53 ASP HA H 1 4.288 0.008 . 1 14 . . . 101 D HA . 16818 1 493 . 1 1 53 53 ASP HB2 H 1 3.034 0.007 . 2 11 . . . 101 D HB2 . 16818 1 494 . 1 1 53 53 ASP HB3 H 1 2.470 0.007 . 2 12 . . . 101 D HB3 . 16818 1 495 . 1 1 53 53 ASP CA C 13 55.252 0.116 . 1 6 . . . 101 D CA . 16818 1 496 . 1 1 53 53 ASP CB C 13 39.464 0.173 . 1 11 . . . 101 D CB . 16818 1 497 . 1 1 53 53 ASP N N 15 119.118 0.025 . 1 15 . . . 101 D N . 16818 1 498 . 1 1 54 54 LEU H H 1 8.116 0.003 . 1 18 . . . 102 L H . 16818 1 499 . 1 1 54 54 LEU HA H 1 4.552 0.006 . 1 22 . . . 102 L HA . 16818 1 500 . 1 1 54 54 LEU HB2 H 1 1.482 0.010 . 2 27 . . . 102 L HB2 . 16818 1 501 . 1 1 54 54 LEU HB3 H 1 1.204 0.008 . 2 26 . . . 102 L HB3 . 16818 1 502 . 1 1 54 54 LEU HD11 H 1 0.684 0.006 . 2 31 . . . 102 L HD11 . 16818 1 503 . 1 1 54 54 LEU HD12 H 1 0.684 0.006 . 2 31 . . . 102 L HD11 . 16818 1 504 . 1 1 54 54 LEU HD13 H 1 0.684 0.006 . 2 31 . . . 102 L HD11 . 16818 1 505 . 1 1 54 54 LEU HD21 H 1 -0.069 0.007 . 2 20 . . . 102 L HD21 . 16818 1 506 . 1 1 54 54 LEU HD22 H 1 -0.069 0.007 . 2 20 . . . 102 L HD21 . 16818 1 507 . 1 1 54 54 LEU HD23 H 1 -0.069 0.007 . 2 20 . . . 102 L HD21 . 16818 1 508 . 1 1 54 54 LEU HG H 1 1.041 0.008 . 1 27 . . . 102 L HG . 16818 1 509 . 1 1 54 54 LEU CA C 13 52.842 0.056 . 1 12 . . . 102 L CA . 16818 1 510 . 1 1 54 54 LEU CB C 13 46.258 0.094 . 1 28 . . . 102 L CB . 16818 1 511 . 1 1 54 54 LEU CD1 C 13 22.302 0.165 . 2 20 . . . 102 L CD1 . 16818 1 512 . 1 1 54 54 LEU CG C 13 26.120 0.163 . 1 12 . . . 102 L CG . 16818 1 513 . 1 1 54 54 LEU N N 15 117.421 0.019 . 1 17 . . . 102 L N . 16818 1 514 . 1 1 55 55 ASN H H 1 8.083 0.004 . 1 12 . . . 103 N H . 16818 1 515 . 1 1 55 55 ASN HA H 1 4.526 0.009 . 1 18 . . . 103 N HA . 16818 1 516 . 1 1 55 55 ASN HB2 H 1 2.672 0.009 . 2 15 . . . 103 N HB2 . 16818 1 517 . 1 1 55 55 ASN HB3 H 1 2.235 0.010 . 2 14 . . . 103 N HB3 . 16818 1 518 . 1 1 55 55 ASN HD21 H 1 7.620 0.001 . 2 2 . . . 103 N HD21 . 16818 1 519 . 1 1 55 55 ASN HD22 H 1 6.922 0.006 . 2 2 . . . 103 N HD22 . 16818 1 520 . 1 1 55 55 ASN CA C 13 51.843 0.045 . 1 11 . . . 103 N CA . 16818 1 521 . 1 1 55 55 ASN CB C 13 39.410 0.161 . 1 14 . . . 103 N CB . 16818 1 522 . 1 1 55 55 ASN N N 15 120.393 0.062 . 1 12 . . . 103 N N . 16818 1 523 . 1 1 55 55 ASN ND2 N 15 113.846 0.121 . 1 4 . . . 103 N ND2 . 16818 1 524 . 1 1 56 56 PRO HA H 1 4.286 0.006 . 1 22 . . . 104 P HA . 16818 1 525 . 1 1 56 56 PRO HB2 H 1 2.426 0.008 . 2 22 . . . 104 P HB2 . 16818 1 526 . 1 1 56 56 PRO HB3 H 1 2.002 0.007 . 2 11 . . . 104 P HB3 . 16818 1 527 . 1 1 56 56 PRO HD2 H 1 3.891 0.012 . 2 23 . . . 104 P HD2 . 16818 1 528 . 1 1 56 56 PRO HD3 H 1 3.735 0.006 . 2 21 . . . 104 P HD3 . 16818 1 529 . 1 1 56 56 PRO HG2 H 1 2.018 0.006 . 2 12 . . . 104 P HG2 . 16818 1 530 . 1 1 56 56 PRO CA C 13 64.768 0.053 . 1 13 . . . 104 P CA . 16818 1 531 . 1 1 56 56 PRO CB C 13 32.267 0.068 . 1 17 . . . 104 P CB . 16818 1 532 . 1 1 56 56 PRO CD C 13 51.526 0.036 . 1 24 . . . 104 P CD . 16818 1 533 . 1 1 56 56 PRO CG C 13 27.230 0.139 . 1 8 . . . 104 P CG . 16818 1 534 . 1 1 57 57 MET H H 1 8.627 0.010 . 1 13 . . . 105 M H . 16818 1 535 . 1 1 57 57 MET HA H 1 4.297 0.011 . 1 13 . . . 105 M HA . 16818 1 536 . 1 1 57 57 MET HB2 H 1 2.208 0.010 . 2 10 . . . 105 M HB2 . 16818 1 537 . 1 1 57 57 MET HB3 H 1 1.883 0.011 . 2 10 . . . 105 M HB3 . 16818 1 538 . 1 1 57 57 MET HG2 H 1 2.145 0.011 . 2 4 . . . 105 M HG2 . 16818 1 539 . 1 1 57 57 MET CA C 13 57.119 0.001 . 1 4 . . . 105 M CA . 16818 1 540 . 1 1 57 57 MET CB C 13 31.509 0.068 . 1 13 . . . 105 M CB . 16818 1 541 . 1 1 57 57 MET N N 15 116.865 0.044 . 1 12 . . . 105 M N . 16818 1 542 . 1 1 58 58 PHE H H 1 7.781 0.009 . 1 16 . . . 106 F H . 16818 1 543 . 1 1 58 58 PHE HA H 1 4.820 0.007 . 1 20 . . . 106 F HA . 16818 1 544 . 1 1 58 58 PHE HB2 H 1 3.419 0.007 . 2 13 . . . 106 F HB2 . 16818 1 545 . 1 1 58 58 PHE HB3 H 1 3.002 0.011 . 2 15 . . . 106 F HB3 . 16818 1 546 . 1 1 58 58 PHE HD1 H 1 7.349 0.027 . 3 11 . . . 106 F HD1 . 16818 1 547 . 1 1 58 58 PHE CA C 13 57.848 0.071 . 1 11 . . . 106 F CA . 16818 1 548 . 1 1 58 58 PHE CB C 13 38.429 0.013 . 1 15 . . . 106 F CB . 16818 1 549 . 1 1 58 58 PHE N N 15 118.309 0.028 . 1 14 . . . 106 F N . 16818 1 550 . 1 1 59 59 LEU H H 1 7.546 0.017 . 1 17 . . . 107 L H . 16818 1 551 . 1 1 59 59 LEU HA H 1 3.753 0.007 . 1 28 . . . 107 L HA . 16818 1 552 . 1 1 59 59 LEU HB2 H 1 2.042 0.018 . 2 9 . . . 107 L HB2 . 16818 1 553 . 1 1 59 59 LEU HB3 H 1 1.967 0.001 . 2 2 . . . 107 L HB3 . 16818 1 554 . 1 1 59 59 LEU HD11 H 1 1.275 0.015 . 2 24 . . . 107 L HD11 . 16818 1 555 . 1 1 59 59 LEU HD12 H 1 1.275 0.015 . 2 24 . . . 107 L HD11 . 16818 1 556 . 1 1 59 59 LEU HD13 H 1 1.275 0.015 . 2 24 . . . 107 L HD11 . 16818 1 557 . 1 1 59 59 LEU HD21 H 1 1.250 0.002 . 2 7 . . . 107 L HD21 . 16818 1 558 . 1 1 59 59 LEU HD22 H 1 1.250 0.002 . 2 7 . . . 107 L HD21 . 16818 1 559 . 1 1 59 59 LEU HD23 H 1 1.250 0.002 . 2 7 . . . 107 L HD21 . 16818 1 560 . 1 1 59 59 LEU HG H 1 1.874 0.008 . 1 9 . . . 107 L HG . 16818 1 561 . 1 1 59 59 LEU CA C 13 60.665 0.035 . 1 12 . . . 107 L CA . 16818 1 562 . 1 1 59 59 LEU CB C 13 42.312 0.079 . 1 9 . . . 107 L CB . 16818 1 563 . 1 1 59 59 LEU CD1 C 13 26.079 0.041 . 2 9 . . . 107 L CD1 . 16818 1 564 . 1 1 59 59 LEU CD2 C 13 25.047 0.104 . 2 10 . . . 107 L CD2 . 16818 1 565 . 1 1 59 59 LEU CG C 13 27.460 0.015 . 1 7 . . . 107 L CG . 16818 1 566 . 1 1 59 59 LEU N N 15 122.095 0.023 . 1 15 . . . 107 L N . 16818 1 567 . 1 1 60 60 ASP H H 1 8.614 0.011 . 1 16 . . . 108 D H . 16818 1 568 . 1 1 60 60 ASP HA H 1 4.424 0.006 . 1 13 . . . 108 D HA . 16818 1 569 . 1 1 60 60 ASP HB2 H 1 2.827 0.017 . 2 8 . . . 108 D HB2 . 16818 1 570 . 1 1 60 60 ASP HB3 H 1 2.764 0.001 . 2 2 . . . 108 D HB3 . 16818 1 571 . 1 1 60 60 ASP CA C 13 57.985 0.023 . 1 5 . . . 108 D CA . 16818 1 572 . 1 1 60 60 ASP CB C 13 40.583 0.068 . 1 7 . . . 108 D CB . 16818 1 573 . 1 1 60 60 ASP N N 15 116.669 0.078 . 1 14 . . . 108 D N . 16818 1 574 . 1 1 61 61 GLN H H 1 8.243 0.012 . 1 10 . . . 109 Q H . 16818 1 575 . 1 1 61 61 GLN HA H 1 4.035 0.014 . 1 10 . . . 109 Q HA . 16818 1 576 . 1 1 61 61 GLN HB2 H 1 2.052 0.011 . 2 4 . . . 109 Q HB2 . 16818 1 577 . 1 1 61 61 GLN HE21 H 1 7.695 0.001 . 2 4 . . . 109 Q HE21 . 16818 1 578 . 1 1 61 61 GLN HE22 H 1 6.895 0.008 . 2 5 . . . 109 Q HE22 . 16818 1 579 . 1 1 61 61 GLN HG2 H 1 2.404 0.008 . 2 8 . . . 109 Q HG2 . 16818 1 580 . 1 1 61 61 GLN CA C 13 58.916 0.031 . 1 6 . . . 109 Q CA . 16818 1 581 . 1 1 61 61 GLN CB C 13 28.873 0.008 . 1 3 . . . 109 Q CB . 16818 1 582 . 1 1 61 61 GLN CG C 13 33.739 0.059 . 1 6 . . . 109 Q CG . 16818 1 583 . 1 1 61 61 GLN N N 15 118.615 0.074 . 1 9 . . . 109 Q N . 16818 1 584 . 1 1 61 61 GLN NE2 N 15 111.139 0.044 . 1 7 . . . 109 Q NE2 . 16818 1 585 . 1 1 62 62 VAL H H 1 8.106 0.009 . 1 13 . . . 110 V H . 16818 1 586 . 1 1 62 62 VAL HA H 1 3.380 0.008 . 1 26 . . . 110 V HA . 16818 1 587 . 1 1 62 62 VAL HB H 1 1.975 0.008 . 1 28 . . . 110 V HB . 16818 1 588 . 1 1 62 62 VAL HG11 H 1 0.949 0.008 . 2 26 . . . 110 V HG11 . 16818 1 589 . 1 1 62 62 VAL HG12 H 1 0.949 0.008 . 2 26 . . . 110 V HG11 . 16818 1 590 . 1 1 62 62 VAL HG13 H 1 0.949 0.008 . 2 26 . . . 110 V HG11 . 16818 1 591 . 1 1 62 62 VAL HG21 H 1 0.554 0.008 . 2 23 . . . 110 V HG21 . 16818 1 592 . 1 1 62 62 VAL HG22 H 1 0.554 0.008 . 2 23 . . . 110 V HG21 . 16818 1 593 . 1 1 62 62 VAL HG23 H 1 0.554 0.008 . 2 23 . . . 110 V HG21 . 16818 1 594 . 1 1 62 62 VAL CA C 13 66.529 0.036 . 1 16 . . . 110 V CA . 16818 1 595 . 1 1 62 62 VAL CB C 13 31.554 0.083 . 1 13 . . . 110 V CB . 16818 1 596 . 1 1 62 62 VAL CG1 C 13 22.986 0.136 . 2 18 . . . 110 V CG1 . 16818 1 597 . 1 1 62 62 VAL CG2 C 13 21.857 0.170 . 2 9 . . . 110 V CG2 . 16818 1 598 . 1 1 62 62 VAL N N 15 121.096 0.050 . 1 12 . . . 110 V N . 16818 1 599 . 1 1 63 63 ALA H H 1 8.406 0.011 . 1 18 . . . 111 A H . 16818 1 600 . 1 1 63 63 ALA HA H 1 3.333 0.008 . 1 16 . . . 111 A HA . 16818 1 601 . 1 1 63 63 ALA HB1 H 1 0.111 0.025 . 1 36 . . . 111 A HB1 . 16818 1 602 . 1 1 63 63 ALA HB2 H 1 0.111 0.025 . 1 36 . . . 111 A HB1 . 16818 1 603 . 1 1 63 63 ALA HB3 H 1 0.111 0.025 . 1 36 . . . 111 A HB1 . 16818 1 604 . 1 1 63 63 ALA CA C 13 55.698 0.090 . 1 9 . . . 111 A CA . 16818 1 605 . 1 1 63 63 ALA CB C 13 16.235 0.108 . 1 11 . . . 111 A CB . 16818 1 606 . 1 1 63 63 ALA N N 15 122.590 0.066 . 1 17 . . . 111 A N . 16818 1 607 . 1 1 64 64 LYS H H 1 7.906 0.011 . 1 18 . . . 112 K H . 16818 1 608 . 1 1 64 64 LYS HA H 1 3.673 0.006 . 1 30 . . . 112 K HA . 16818 1 609 . 1 1 64 64 LYS HB3 H 1 1.807 0.004 . 2 8 . . . 112 K HB3 . 16818 1 610 . 1 1 64 64 LYS HD2 H 1 1.675 0.010 . 2 4 . . . 112 K HD2 . 16818 1 611 . 1 1 64 64 LYS HE2 H 1 3.050 0.009 . 2 8 . . . 112 K HE2 . 16818 1 612 . 1 1 64 64 LYS HG2 H 1 1.445 0.039 . 2 7 . . . 112 K HG2 . 16818 1 613 . 1 1 64 64 LYS HG3 H 1 1.360 0.012 . 2 3 . . . 112 K HG3 . 16818 1 614 . 1 1 64 64 LYS CA C 13 59.213 0.072 . 1 16 . . . 112 K CA . 16818 1 615 . 1 1 64 64 LYS CB C 13 32.097 0.020 . 1 5 . . . 112 K CB . 16818 1 616 . 1 1 64 64 LYS CD C 13 28.981 0.196 . 1 3 . . . 112 K CD . 16818 1 617 . 1 1 64 64 LYS CE C 13 42.303 0.035 . 1 3 . . . 112 K CE . 16818 1 618 . 1 1 64 64 LYS CG C 13 25.690 0.028 . 1 5 . . . 112 K CG . 16818 1 619 . 1 1 64 64 LYS N N 15 115.149 0.031 . 1 14 . . . 112 K N . 16818 1 620 . 1 1 65 65 PHE H H 1 7.515 0.014 . 1 21 . . . 113 F H . 16818 1 621 . 1 1 65 65 PHE HA H 1 3.969 0.006 . 1 20 . . . 113 F HA . 16818 1 622 . 1 1 65 65 PHE HB2 H 1 3.167 0.009 . 2 11 . . . 113 F HB2 . 16818 1 623 . 1 1 65 65 PHE HB3 H 1 2.960 0.007 . 2 11 . . . 113 F HB3 . 16818 1 624 . 1 1 65 65 PHE HD1 H 1 6.559 0.145 . 3 9 . . . 113 F HD1 . 16818 1 625 . 1 1 65 65 PHE CA C 13 61.497 0.045 . 1 10 . . . 113 F CA . 16818 1 626 . 1 1 65 65 PHE CB C 13 38.568 0.027 . 1 11 . . . 113 F CB . 16818 1 627 . 1 1 65 65 PHE N N 15 120.089 0.027 . 1 17 . . . 113 F N . 16818 1 628 . 1 1 66 66 ILE H H 1 7.633 0.104 . 1 17 . . . 114 I H . 16818 1 629 . 1 1 66 66 ILE HA H 1 2.564 0.008 . 1 25 . . . 114 I HA . 16818 1 630 . 1 1 66 66 ILE HB H 1 1.586 0.010 . 1 13 . . . 114 I HB . 16818 1 631 . 1 1 66 66 ILE HD11 H 1 0.541 0.008 . 1 34 . . . 114 I HD11 . 16818 1 632 . 1 1 66 66 ILE HD12 H 1 0.541 0.008 . 1 34 . . . 114 I HD11 . 16818 1 633 . 1 1 66 66 ILE HD13 H 1 0.541 0.008 . 1 34 . . . 114 I HD11 . 16818 1 634 . 1 1 66 66 ILE HG12 H 1 1.650 0.023 . 2 11 . . . 114 I HG12 . 16818 1 635 . 1 1 66 66 ILE HG13 H 1 0.254 0.011 . 2 18 . . . 114 I HG13 . 16818 1 636 . 1 1 66 66 ILE HG21 H 1 -0.194 0.007 . 1 33 . . . 114 I HG21 . 16818 1 637 . 1 1 66 66 ILE HG22 H 1 -0.194 0.007 . 1 33 . . . 114 I HG21 . 16818 1 638 . 1 1 66 66 ILE HG23 H 1 -0.194 0.007 . 1 33 . . . 114 I HG21 . 16818 1 639 . 1 1 66 66 ILE CA C 13 65.812 0.028 . 1 12 . . . 114 I CA . 16818 1 640 . 1 1 66 66 ILE CB C 13 37.925 0.027 . 1 8 . . . 114 I CB . 16818 1 641 . 1 1 66 66 ILE CD1 C 13 14.440 0.089 . 1 17 . . . 114 I CD1 . 16818 1 642 . 1 1 66 66 ILE CG1 C 13 28.320 0.124 . 1 18 . . . 114 I CG1 . 16818 1 643 . 1 1 66 66 ILE CG2 C 13 16.010 0.098 . 1 16 . . . 114 I CG2 . 16818 1 644 . 1 1 66 66 ILE N N 15 120.188 0.044 . 1 15 . . . 114 I N . 16818 1 645 . 1 1 67 67 ILE H H 1 7.923 0.012 . 1 25 . . . 115 I H . 16818 1 646 . 1 1 67 67 ILE HA H 1 3.253 0.007 . 1 32 . . . 115 I HA . 16818 1 647 . 1 1 67 67 ILE HB H 1 1.665 0.009 . 1 22 . . . 115 I HB . 16818 1 648 . 1 1 67 67 ILE HD11 H 1 0.691 0.011 . 1 33 . . . 115 I HD11 . 16818 1 649 . 1 1 67 67 ILE HD12 H 1 0.691 0.011 . 1 33 . . . 115 I HD11 . 16818 1 650 . 1 1 67 67 ILE HD13 H 1 0.691 0.011 . 1 33 . . . 115 I HD11 . 16818 1 651 . 1 1 67 67 ILE HG12 H 1 1.433 0.008 . 2 24 . . . 115 I HG12 . 16818 1 652 . 1 1 67 67 ILE HG13 H 1 0.935 0.008 . 2 11 . . . 115 I HG13 . 16818 1 653 . 1 1 67 67 ILE HG21 H 1 0.884 0.017 . 1 28 . . . 115 I HG21 . 16818 1 654 . 1 1 67 67 ILE HG22 H 1 0.884 0.017 . 1 28 . . . 115 I HG21 . 16818 1 655 . 1 1 67 67 ILE HG23 H 1 0.884 0.017 . 1 28 . . . 115 I HG21 . 16818 1 656 . 1 1 67 67 ILE CA C 13 65.761 0.021 . 1 14 . . . 115 I CA . 16818 1 657 . 1 1 67 67 ILE CB C 13 38.589 0.030 . 1 11 . . . 115 I CB . 16818 1 658 . 1 1 67 67 ILE CD1 C 13 13.381 0.055 . 1 17 . . . 115 I CD1 . 16818 1 659 . 1 1 67 67 ILE CG1 C 13 29.703 0.098 . 1 23 . . . 115 I CG1 . 16818 1 660 . 1 1 67 67 ILE CG2 C 13 17.042 0.103 . 1 13 . . . 115 I CG2 . 16818 1 661 . 1 1 67 67 ILE N N 15 121.800 0.048 . 1 18 . . . 115 I N . 16818 1 662 . 1 1 68 68 ASP H H 1 8.746 0.011 . 1 19 . . . 116 D H . 16818 1 663 . 1 1 68 68 ASP HA H 1 4.251 0.007 . 1 15 . . . 116 D HA . 16818 1 664 . 1 1 68 68 ASP HB2 H 1 2.452 0.013 . 2 8 . . . 116 D HB2 . 16818 1 665 . 1 1 68 68 ASP HB3 H 1 2.364 0.020 . 2 3 . . . 116 D HB3 . 16818 1 666 . 1 1 68 68 ASP CA C 13 56.864 0.080 . 1 8 . . . 116 D CA . 16818 1 667 . 1 1 68 68 ASP CB C 13 40.169 0.052 . 1 8 . . . 116 D CB . 16818 1 668 . 1 1 68 68 ASP N N 15 119.021 0.025 . 1 17 . . . 116 D N . 16818 1 669 . 1 1 69 69 ASN H H 1 7.235 0.011 . 1 13 . . . 117 N H . 16818 1 670 . 1 1 69 69 ASN HA H 1 4.429 0.011 . 1 10 . . . 117 N HA . 16818 1 671 . 1 1 69 69 ASN HB2 H 1 4.212 0.000 . 2 0 . . . 117 N HB . 16818 1 672 . 1 1 69 69 ASN HB3 H 1 4.212 0.000 . 2 0 . . . 117 N HB . 16818 1 673 . 1 1 69 69 ASN HD21 H 1 7.614 0.009 . 2 2 . . . 117 N HD21 . 16818 1 674 . 1 1 69 69 ASN HD22 H 1 6.913 0.012 . 2 4 . . . 117 N HD22 . 16818 1 675 . 1 1 69 69 ASN CA C 13 54.915 0.042 . 1 5 . . . 117 N CA . 16818 1 676 . 1 1 69 69 ASN CB C 13 39.630 0.058 . 1 12 . . . 117 N CB . 16818 1 677 . 1 1 69 69 ASN N N 15 114.819 0.039 . 1 12 . . . 117 N N . 16818 1 678 . 1 1 69 69 ASN ND2 N 15 113.410 0.108 . 1 4 . . . 117 N ND2 . 16818 1 679 . 1 1 70 70 THR H H 1 7.309 0.011 . 1 11 . . . 118 T H . 16818 1 680 . 1 1 70 70 THR HA H 1 4.380 0.006 . 1 8 . . . 118 T HA . 16818 1 681 . 1 1 70 70 THR HB H 1 4.388 0.005 . 1 7 . . . 118 T HB . 16818 1 682 . 1 1 70 70 THR HG21 H 1 0.932 0.006 . 1 10 . . . 118 T HG21 . 16818 1 683 . 1 1 70 70 THR HG22 H 1 0.932 0.006 . 1 10 . . . 118 T HG21 . 16818 1 684 . 1 1 70 70 THR HG23 H 1 0.932 0.006 . 1 10 . . . 118 T HG21 . 16818 1 685 . 1 1 70 70 THR CA C 13 61.947 0.045 . 1 6 . . . 118 T CA . 16818 1 686 . 1 1 70 70 THR CB C 13 69.990 0.054 . 1 6 . . . 118 T CB . 16818 1 687 . 1 1 70 70 THR CG2 C 13 21.955 0.131 . 1 2 . . . 118 T CG2 . 16818 1 688 . 1 1 70 70 THR N N 15 109.240 0.040 . 1 10 . . . 118 T N . 16818 1 689 . 1 1 71 71 LYS H H 1 7.819 0.010 . 1 14 . . . 119 K H . 16818 1 690 . 1 1 71 71 LYS HA H 1 4.357 0.010 . 1 15 . . . 119 K HA . 16818 1 691 . 1 1 71 71 LYS HB2 H 1 1.924 0.007 . 2 7 . . . 119 K HB2 . 16818 1 692 . 1 1 71 71 LYS HD2 H 1 1.728 0.008 . 2 5 . . . 119 K HD2 . 16818 1 693 . 1 1 71 71 LYS HE2 H 1 3.030 0.007 . 2 5 . . . 119 K HE2 . 16818 1 694 . 1 1 71 71 LYS HG2 H 1 1.522 0.010 . 2 5 . . . 119 K HG2 . 16818 1 695 . 1 1 71 71 LYS CA C 13 57.224 0.078 . 1 10 . . . 119 K CA . 16818 1 696 . 1 1 71 71 LYS CB C 13 32.630 0.055 . 1 3 . . . 119 K CB . 16818 1 697 . 1 1 71 71 LYS CD C 13 29.057 0.199 . 1 2 . . . 119 K CD . 16818 1 698 . 1 1 71 71 LYS CE C 13 42.231 0.113 . 1 2 . . . 119 K CE . 16818 1 699 . 1 1 71 71 LYS CG C 13 24.370 0.066 . 1 2 . . . 119 K CG . 16818 1 700 . 1 1 71 71 LYS N N 15 122.175 0.046 . 1 13 . . . 119 K N . 16818 1 701 . 1 1 72 72 GLY H H 1 8.416 0.005 . 1 9 . . . 120 G H . 16818 1 702 . 1 1 72 72 GLY HA2 H 1 4.793 0.007 . 2 3 . . . 120 G HA2 . 16818 1 703 . 1 1 72 72 GLY HA3 H 1 3.984 0.000 . 2 2 . . . 120 G HA3 . 16818 1 704 . 1 1 72 72 GLY CA C 13 45.672 0.000 . 1 1 . . . 120 G CA . 16818 1 705 . 1 1 72 72 GLY N N 15 108.907 0.079 . 1 9 . . . 120 G N . 16818 1 706 . 1 1 73 73 GLN H H 1 8.150 0.004 . 1 6 . . . 121 Q H . 16818 1 707 . 1 1 73 73 GLN HA H 1 4.388 0.015 . 1 15 . . . 121 Q HA . 16818 1 708 . 1 1 73 73 GLN HB2 H 1 2.172 0.007 . 2 12 . . . 121 Q HB2 . 16818 1 709 . 1 1 73 73 GLN HB3 H 1 2.044 0.013 . 2 10 . . . 121 Q HB3 . 16818 1 710 . 1 1 73 73 GLN HE21 H 1 7.551 0.005 . 2 3 . . . 121 Q HE21 . 16818 1 711 . 1 1 73 73 GLN HE22 H 1 6.872 0.003 . 2 3 . . . 121 Q HE22 . 16818 1 712 . 1 1 73 73 GLN HG2 H 1 2.392 0.010 . 2 9 . . . 121 Q HG2 . 16818 1 713 . 1 1 73 73 GLN CA C 13 55.927 0.120 . 1 10 . . . 121 Q CA . 16818 1 714 . 1 1 73 73 GLN CB C 13 29.378 0.148 . 1 11 . . . 121 Q CB . 16818 1 715 . 1 1 73 73 GLN CG C 13 33.850 0.043 . 1 6 . . . 121 Q CG . 16818 1 716 . 1 1 73 73 GLN N N 15 119.366 0.051 . 1 6 . . . 121 Q N . 16818 1 717 . 1 1 73 73 GLN NE2 N 15 111.962 0.038 . 1 6 . . . 121 Q NE2 . 16818 1 718 . 1 1 74 74 MET H H 1 8.384 0.002 . 1 8 . . . 122 M H . 16818 1 719 . 1 1 74 74 MET HA H 1 4.531 0.005 . 1 11 . . . 122 M HA . 16818 1 720 . 1 1 74 74 MET HB2 H 1 2.117 0.010 . 2 10 . . . 122 M HB2 . 16818 1 721 . 1 1 74 74 MET HB3 H 1 2.071 0.000 . 2 1 . . . 122 M HB3 . 16818 1 722 . 1 1 74 74 MET HG2 H 1 2.591 0.013 . 2 11 . . . 122 M HG2 . 16818 1 723 . 1 1 74 74 MET HG3 H 1 2.655 0.003 . 2 2 . . . 122 M HG3 . 16818 1 724 . 1 1 74 74 MET CA C 13 55.686 0.054 . 1 6 . . . 122 M CA . 16818 1 725 . 1 1 74 74 MET CB C 13 32.337 0.041 . 1 11 . . . 122 M CB . 16818 1 726 . 1 1 74 74 MET N N 15 120.993 0.037 . 1 8 . . . 122 M N . 16818 1 727 . 1 1 75 75 LEU H H 1 8.254 0.000 . 1 8 . . . 123 L H . 16818 1 728 . 1 1 75 75 LEU HA H 1 4.477 0.017 . 1 8 . . . 123 L HA . 16818 1 729 . 1 1 75 75 LEU HB2 H 1 1.670 0.000 . 2 1 . . . 123 L HB2 . 16818 1 730 . 1 1 75 75 LEU HD11 H 1 0.936 0.011 . 2 4 . . . 123 L HD11 . 16818 1 731 . 1 1 75 75 LEU HD12 H 1 0.936 0.011 . 2 4 . . . 123 L HD11 . 16818 1 732 . 1 1 75 75 LEU HD13 H 1 0.936 0.011 . 2 4 . . . 123 L HD11 . 16818 1 733 . 1 1 75 75 LEU HG H 1 1.681 0.003 . 1 2 . . . 123 L HG . 16818 1 734 . 1 1 75 75 LEU CA C 13 55.485 0.000 . 1 3 . . . 123 L CA . 16818 1 735 . 1 1 75 75 LEU CB C 13 42.409 0.000 . 1 2 . . . 123 L CB . 16818 1 736 . 1 1 75 75 LEU CD1 C 13 25.040 0.040 . 2 2 . . . 123 L CD1 . 16818 1 737 . 1 1 75 75 LEU CD2 C 13 23.340 0.001 . 2 2 . . . 123 L CD2 . 16818 1 738 . 1 1 75 75 LEU CG C 13 27.141 0.001 . 1 2 . . . 123 L CG . 16818 1 739 . 1 1 75 75 LEU N N 15 123.238 0.044 . 1 8 . . . 123 L N . 16818 1 740 . 1 1 76 76 GLY H H 1 8.390 0.003 . 1 8 . . . 124 G H . 16818 1 741 . 1 1 76 76 GLY HA2 H 1 4.795 0.000 . 2 1 . . . 124 G HA2 . 16818 1 742 . 1 1 76 76 GLY HA3 H 1 4.454 0.000 . 2 1 . . . 124 G HA3 . 16818 1 743 . 1 1 76 76 GLY CA C 13 45.508 0.000 . 1 1 . . . 124 G CA . 16818 1 744 . 1 1 76 76 GLY N N 15 109.521 0.109 . 1 8 . . . 124 G N . 16818 1 745 . 1 1 77 77 LEU H H 1 8.088 0.001 . 1 5 . . . 125 L H . 16818 1 746 . 1 1 77 77 LEU HA H 1 4.407 0.008 . 1 9 . . . 125 L HA . 16818 1 747 . 1 1 77 77 LEU HB2 H 1 1.660 0.013 . 2 5 . . . 125 L HB2 . 16818 1 748 . 1 1 77 77 LEU HD11 H 1 0.929 0.018 . 2 11 . . . 125 L HD11 . 16818 1 749 . 1 1 77 77 LEU HD12 H 1 0.929 0.018 . 2 11 . . . 125 L HD11 . 16818 1 750 . 1 1 77 77 LEU HD13 H 1 0.929 0.018 . 2 11 . . . 125 L HD11 . 16818 1 751 . 1 1 77 77 LEU HG H 1 1.666 0.004 . 1 5 . . . 125 L HG . 16818 1 752 . 1 1 77 77 LEU CA C 13 55.240 0.000 . 1 4 . . . 125 L CA . 16818 1 753 . 1 1 77 77 LEU CB C 13 42.549 0.144 . 1 4 . . . 125 L CB . 16818 1 754 . 1 1 77 77 LEU CD1 C 13 24.994 0.071 . 2 4 . . . 125 L CD1 . 16818 1 755 . 1 1 77 77 LEU CD2 C 13 23.088 0.120 . 2 4 . . . 125 L CD2 . 16818 1 756 . 1 1 77 77 LEU CG C 13 26.866 0.108 . 1 3 . . . 125 L CG . 16818 1 757 . 1 1 77 77 LEU N N 15 121.129 0.009 . 1 5 . . . 125 L N . 16818 1 758 . 1 1 78 78 GLY H H 1 8.421 0.003 . 1 7 . . . 126 G H . 16818 1 759 . 1 1 78 78 GLY HA2 H 1 4.081 0.204 . 2 3 . . . 126 G HA2 . 16818 1 760 . 1 1 78 78 GLY CA C 13 45.324 0.000 . 1 2 . . . 126 G CA . 16818 1 761 . 1 1 78 78 GLY N N 15 109.036 0.064 . 1 7 . . . 126 G N . 16818 1 762 . 1 1 79 79 ASN H H 1 7.888 0.002 . 1 3 . . . 127 N H . 16818 1 763 . 1 1 79 79 ASN HA H 1 4.764 0.033 . 1 3 . . . 127 N HA . 16818 1 764 . 1 1 79 79 ASN HB2 H 1 2.654 0.022 . 2 3 . . . 127 N HB2 . 16818 1 765 . 1 1 79 79 ASN HD21 H 1 7.537 0.000 . 2 1 . . . 127 N HD21 . 16818 1 766 . 1 1 79 79 ASN HD22 H 1 6.842 0.000 . 2 1 . . . 127 N HD22 . 16818 1 767 . 1 1 79 79 ASN CA C 13 51.238 0.000 . 1 1 . . . 127 N CA . 16818 1 768 . 1 1 79 79 ASN CB C 13 40.477 0.012 . 1 3 . . . 127 N CB . 16818 1 769 . 1 1 79 79 ASN N N 15 118.305 0.020 . 1 3 . . . 127 N N . 16818 1 770 . 1 1 79 79 ASN ND2 N 15 112.326 0.097 . 1 2 . . . 127 N ND2 . 16818 1 stop_ save_