data_52038 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52038 _Entry.Title ; Backbone assignment of NFAT1 1-130 S110A phosphorylated on Ser23 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-14 _Entry.Accession_date 2023-07-14 _Entry.Last_release_date 2023-07-14 _Entry.Original_release_date 2023-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Same as entry 52037 with Ser23 phosphorylation' _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.ORCID _Entry_author.Entry_ID 1 Thibault Viennet . . . 0000-0001-5349-0179 52038 2 Patrick Fischer . D. . . 52038 3 Haribabu Arthanari . . . . 52038 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52038 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 325 52038 '15N chemical shifts' 107 52038 '1H chemical shifts' 107 52038 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 . . 2026-03-26 . original BMRB . 52038 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52037 'NFAT1 1-130 S110A' 52038 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52038 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A single phosphorylation site modulates NFAT transactivation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thibault Viennet . . . . 52038 1 2 Patrick Fischer . D. . . 52038 1 3 Jon Dempersmier . . . . 52038 1 4 Haribabu Arthanari . . . . 52038 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR; dynamics; phosphorylation; transcription' 52038 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52038 _Assembly.ID 1 _Assembly.Name NFAT1_1-130_S110A_pS23 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 pNFAT 1 $entity_1 . . yes native no no . . . 52038 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52038 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNAPERQPQPDGGDAPGHEP GGXPQDELDFSILFDYEYLN PNEEEPNAHKVASPPSGPAY PDDVLDYGLKPYSPLASLSG EPPGRFGEPDRVGPQKFLSA AKPAGASGLAPRIEITPSHE LIQAVGPLRM ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'phosphorylated Ser23' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transcription factor; transactivation' 52038 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52038 1 2 . ASN . 52038 1 3 . ALA . 52038 1 4 . PRO . 52038 1 5 . GLU . 52038 1 6 . ARG . 52038 1 7 . GLN . 52038 1 8 . PRO . 52038 1 9 . GLN . 52038 1 10 . PRO . 52038 1 11 . ASP . 52038 1 12 . GLY . 52038 1 13 . GLY . 52038 1 14 . ASP . 52038 1 15 . ALA . 52038 1 16 . PRO . 52038 1 17 . GLY . 52038 1 18 . HIS . 52038 1 19 . GLU . 52038 1 20 . PRO . 52038 1 21 . GLY . 52038 1 22 . GLY . 52038 1 23 . SEP . 52038 1 24 . PRO . 52038 1 25 . GLN . 52038 1 26 . ASP . 52038 1 27 . GLU . 52038 1 28 . LEU . 52038 1 29 . ASP . 52038 1 30 . PHE . 52038 1 31 . SER . 52038 1 32 . ILE . 52038 1 33 . LEU . 52038 1 34 . PHE . 52038 1 35 . ASP . 52038 1 36 . TYR . 52038 1 37 . GLU . 52038 1 38 . TYR . 52038 1 39 . LEU . 52038 1 40 . ASN . 52038 1 41 . PRO . 52038 1 42 . ASN . 52038 1 43 . GLU . 52038 1 44 . GLU . 52038 1 45 . GLU . 52038 1 46 . PRO . 52038 1 47 . ASN . 52038 1 48 . ALA . 52038 1 49 . HIS . 52038 1 50 . LYS . 52038 1 51 . VAL . 52038 1 52 . ALA . 52038 1 53 . SER . 52038 1 54 . PRO . 52038 1 55 . PRO . 52038 1 56 . SER . 52038 1 57 . GLY . 52038 1 58 . PRO . 52038 1 59 . ALA . 52038 1 60 . TYR . 52038 1 61 . PRO . 52038 1 62 . ASP . 52038 1 63 . ASP . 52038 1 64 . VAL . 52038 1 65 . LEU . 52038 1 66 . ASP . 52038 1 67 . TYR . 52038 1 68 . GLY . 52038 1 69 . LEU . 52038 1 70 . LYS . 52038 1 71 . PRO . 52038 1 72 . TYR . 52038 1 73 . SER . 52038 1 74 . PRO . 52038 1 75 . LEU . 52038 1 76 . ALA . 52038 1 77 . SER . 52038 1 78 . LEU . 52038 1 79 . SER . 52038 1 80 . GLY . 52038 1 81 . GLU . 52038 1 82 . PRO . 52038 1 83 . PRO . 52038 1 84 . GLY . 52038 1 85 . ARG . 52038 1 86 . PHE . 52038 1 87 . GLY . 52038 1 88 . GLU . 52038 1 89 . PRO . 52038 1 90 . ASP . 52038 1 91 . ARG . 52038 1 92 . VAL . 52038 1 93 . GLY . 52038 1 94 . PRO . 52038 1 95 . GLN . 52038 1 96 . LYS . 52038 1 97 . PHE . 52038 1 98 . LEU . 52038 1 99 . SER . 52038 1 100 . ALA . 52038 1 101 . ALA . 52038 1 102 . LYS . 52038 1 103 . PRO . 52038 1 104 . ALA . 52038 1 105 . GLY . 52038 1 106 . ALA . 52038 1 107 . SER . 52038 1 108 . GLY . 52038 1 109 . LEU . 52038 1 110 . ALA . 52038 1 111 . PRO . 52038 1 112 . ARG . 52038 1 113 . ILE . 52038 1 114 . GLU . 52038 1 115 . ILE . 52038 1 116 . THR . 52038 1 117 . PRO . 52038 1 118 . SER . 52038 1 119 . HIS . 52038 1 120 . GLU . 52038 1 121 . LEU . 52038 1 122 . ILE . 52038 1 123 . GLN . 52038 1 124 . ALA . 52038 1 125 . VAL . 52038 1 126 . GLY . 52038 1 127 . PRO . 52038 1 128 . LEU . 52038 1 129 . ARG . 52038 1 130 . MET . 52038 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52038 1 . ASN 2 2 52038 1 . ALA 3 3 52038 1 . PRO 4 4 52038 1 . GLU 5 5 52038 1 . ARG 6 6 52038 1 . GLN 7 7 52038 1 . PRO 8 8 52038 1 . GLN 9 9 52038 1 . PRO 10 10 52038 1 . ASP 11 11 52038 1 . GLY 12 12 52038 1 . GLY 13 13 52038 1 . ASP 14 14 52038 1 . ALA 15 15 52038 1 . PRO 16 16 52038 1 . GLY 17 17 52038 1 . HIS 18 18 52038 1 . GLU 19 19 52038 1 . PRO 20 20 52038 1 . GLY 21 21 52038 1 . GLY 22 22 52038 1 . SEP 23 23 52038 1 . PRO 24 24 52038 1 . GLN 25 25 52038 1 . ASP 26 26 52038 1 . GLU 27 27 52038 1 . LEU 28 28 52038 1 . ASP 29 29 52038 1 . PHE 30 30 52038 1 . SER 31 31 52038 1 . ILE 32 32 52038 1 . LEU 33 33 52038 1 . PHE 34 34 52038 1 . ASP 35 35 52038 1 . TYR 36 36 52038 1 . GLU 37 37 52038 1 . TYR 38 38 52038 1 . LEU 39 39 52038 1 . ASN 40 40 52038 1 . PRO 41 41 52038 1 . ASN 42 42 52038 1 . GLU 43 43 52038 1 . GLU 44 44 52038 1 . GLU 45 45 52038 1 . PRO 46 46 52038 1 . ASN 47 47 52038 1 . ALA 48 48 52038 1 . HIS 49 49 52038 1 . LYS 50 50 52038 1 . VAL 51 51 52038 1 . ALA 52 52 52038 1 . SER 53 53 52038 1 . PRO 54 54 52038 1 . PRO 55 55 52038 1 . SER 56 56 52038 1 . GLY 57 57 52038 1 . PRO 58 58 52038 1 . ALA 59 59 52038 1 . TYR 60 60 52038 1 . PRO 61 61 52038 1 . ASP 62 62 52038 1 . ASP 63 63 52038 1 . VAL 64 64 52038 1 . LEU 65 65 52038 1 . ASP 66 66 52038 1 . TYR 67 67 52038 1 . GLY 68 68 52038 1 . LEU 69 69 52038 1 . LYS 70 70 52038 1 . PRO 71 71 52038 1 . TYR 72 72 52038 1 . SER 73 73 52038 1 . PRO 74 74 52038 1 . LEU 75 75 52038 1 . ALA 76 76 52038 1 . SER 77 77 52038 1 . LEU 78 78 52038 1 . SER 79 79 52038 1 . GLY 80 80 52038 1 . GLU 81 81 52038 1 . PRO 82 82 52038 1 . PRO 83 83 52038 1 . GLY 84 84 52038 1 . ARG 85 85 52038 1 . PHE 86 86 52038 1 . GLY 87 87 52038 1 . GLU 88 88 52038 1 . PRO 89 89 52038 1 . ASP 90 90 52038 1 . ARG 91 91 52038 1 . VAL 92 92 52038 1 . GLY 93 93 52038 1 . PRO 94 94 52038 1 . GLN 95 95 52038 1 . LYS 96 96 52038 1 . PHE 97 97 52038 1 . LEU 98 98 52038 1 . SER 99 99 52038 1 . ALA 100 100 52038 1 . ALA 101 101 52038 1 . LYS 102 102 52038 1 . PRO 103 103 52038 1 . ALA 104 104 52038 1 . GLY 105 105 52038 1 . ALA 106 106 52038 1 . SER 107 107 52038 1 . GLY 108 108 52038 1 . LEU 109 109 52038 1 . ALA 110 110 52038 1 . PRO 111 111 52038 1 . ARG 112 112 52038 1 . ILE 113 113 52038 1 . GLU 114 114 52038 1 . ILE 115 115 52038 1 . THR 116 116 52038 1 . PRO 117 117 52038 1 . SER 118 118 52038 1 . HIS 119 119 52038 1 . GLU 120 120 52038 1 . LEU 121 121 52038 1 . ILE 122 122 52038 1 . GLN 123 123 52038 1 . ALA 124 124 52038 1 . VAL 125 125 52038 1 . GLY 126 126 52038 1 . PRO 127 127 52038 1 . LEU 128 128 52038 1 . ARG 129 129 52038 1 . MET 130 130 52038 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52038 _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_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52038 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52038 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET28a . . . 52038 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 52038 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 52038 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52038 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52038 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 52038 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 52038 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 52038 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 52038 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52038 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 52038 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 52038 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 52038 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 52038 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 52038 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 52038 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 52038 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 52038 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 52038 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 52038 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 52038 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 52038 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 52038 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 52038 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 52038 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 52038 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 52038 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 52038 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 52038 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 52038 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52038 SEP 2 . SING N H N N 2 . 52038 SEP 3 . SING N H2 N N 3 . 52038 SEP 4 . SING CA CB N N 4 . 52038 SEP 5 . SING CA C N N 5 . 52038 SEP 6 . SING CA HA N N 6 . 52038 SEP 7 . SING CB OG N N 7 . 52038 SEP 8 . SING CB HB2 N N 8 . 52038 SEP 9 . SING CB HB3 N N 9 . 52038 SEP 10 . SING OG P N N 10 . 52038 SEP 11 . DOUB C O N N 11 . 52038 SEP 12 . SING C OXT N N 12 . 52038 SEP 13 . SING OXT HXT N N 13 . 52038 SEP 14 . DOUB P O1P N N 14 . 52038 SEP 15 . SING P O2P N N 15 . 52038 SEP 16 . SING P O3P N N 16 . 52038 SEP 17 . SING O2P HOP2 N N 17 . 52038 SEP 18 . SING O3P HOP3 N N 18 . 52038 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52038 _Sample.ID 1 _Sample.Name pNFAT_sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 NFAT1_1-130_S110A_pS23 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 200 500 uM . . . . 52038 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 52038 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52038 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 52038 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52038 _Sample_condition_list.ID 1 _Sample_condition_list.Name pNFAT_buffer _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' 200 . mM 52038 1 pH 6.5 . pH 52038 1 pressure 1 . atm 52038 1 temperature 288 . K 52038 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52038 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52038 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52038 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52038 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52038 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52038 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52038 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name b600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52038 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52038 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52038 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52038 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52038 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52038 1 6 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52038 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52038 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name pNFAT_CS _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbon' . . . . ppm 53.2 internal direct 1 . . . . . 52038 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52038 1 N 15 water nitrogen . . . . ppm 180 internal direct 1 . . . . . 52038 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52038 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pNFAT_assigned _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.1 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 52038 1 2 '3D HNCO' . . . 52038 1 3 '3D HNCA' . . . 52038 1 4 '3D HNCACB' . . . 52038 1 5 '3D HN(CA)CO' . . . 52038 1 6 '3D HN(CO)CA' . . . 52038 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52038 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 175.355 0.2 . 1 . . . . . 1 M C . 52038 1 2 . 1 . 1 1 1 MET CA C 13 55.256 0.2 . 1 . . . . . 1 M CA . 52038 1 3 . 1 . 1 1 1 MET CB C 13 32.716 0.2 . 1 . . . . . 1 M CB . 52038 1 4 . 1 . 1 2 2 ASN H H 1 8.322 0.1 . 1 . . . . . 2 N H . 52038 1 5 . 1 . 1 2 2 ASN C C 13 174.273 0.2 . 1 . . . . . 2 N C . 52038 1 6 . 1 . 1 2 2 ASN CA C 13 52.994 0.2 . 1 . . . . . 2 N CA . 52038 1 7 . 1 . 1 2 2 ASN CB C 13 38.931 0.2 . 1 . . . . . 2 N CB . 52038 1 8 . 1 . 1 2 2 ASN N N 15 119.952 0.1 . 1 . . . . . 2 N N . 52038 1 9 . 1 . 1 3 3 ALA H H 1 8.174 0.1 . 1 . . . . . 3 A H . 52038 1 10 . 1 . 1 3 3 ALA CA C 13 50.631 0.2 . 1 . . . . . 3 A CA . 52038 1 11 . 1 . 1 3 3 ALA N N 15 125.338 0.1 . 1 . . . . . 3 A N . 52038 1 12 . 1 . 1 4 4 PRO C C 13 176.955 0.2 . 1 . . . . . 4 P C . 52038 1 13 . 1 . 1 4 4 PRO CA C 13 63.098 0.2 . 1 . . . . . 4 P CA . 52038 1 14 . 1 . 1 4 4 PRO CB C 13 31.957 0.2 . 1 . . . . . 4 P CB . 52038 1 15 . 1 . 1 5 5 GLU H H 1 8.556 0.1 . 1 . . . . . 5 E H . 52038 1 16 . 1 . 1 5 5 GLU C C 13 176.405 0.2 . 1 . . . . . 5 E C . 52038 1 17 . 1 . 1 5 5 GLU CA C 13 56.586 0.2 . 1 . . . . . 5 E CA . 52038 1 18 . 1 . 1 5 5 GLU CB C 13 30.120 0.2 . 1 . . . . . 5 E CB . 52038 1 19 . 1 . 1 5 5 GLU N N 15 120.843 0.1 . 1 . . . . . 5 E N . 52038 1 20 . 1 . 1 6 6 ARG H H 1 8.303 0.1 . 1 . . . . . 6 R H . 52038 1 21 . 1 . 1 6 6 ARG C C 13 175.908 0.2 . 1 . . . . . 6 R C . 52038 1 22 . 1 . 1 6 6 ARG CA C 13 55.715 0.2 . 1 . . . . . 6 R CA . 52038 1 23 . 1 . 1 6 6 ARG CB C 13 30.793 0.2 . 1 . . . . . 6 R CB . 52038 1 24 . 1 . 1 6 6 ARG N N 15 122.212 0.1 . 1 . . . . . 6 R N . 52038 1 25 . 1 . 1 7 7 GLN H H 1 8.440 0.1 . 1 . . . . . 7 Q H . 52038 1 26 . 1 . 1 7 7 GLN CA C 13 53.536 0.2 . 1 . . . . . 7 Q CA . 52038 1 27 . 1 . 1 7 7 GLN N N 15 123.201 0.1 . 1 . . . . . 7 Q N . 52038 1 28 . 1 . 1 8 8 PRO C C 13 176.565 0.2 . 1 . . . . . 8 P C . 52038 1 29 . 1 . 1 8 8 PRO CA C 13 62.929 0.2 . 1 . . . . . 8 P CA . 52038 1 30 . 1 . 1 8 8 PRO CB C 13 32.060 0.2 . 1 . . . . . 8 P CB . 52038 1 31 . 1 . 1 9 9 GLN H H 1 8.536 0.1 . 1 . . . . . 9 Q H . 52038 1 32 . 1 . 1 9 9 GLN CA C 13 53.390 0.2 . 1 . . . . . 9 Q CA . 52038 1 33 . 1 . 1 9 9 GLN N N 15 121.777 0.1 . 1 . . . . . 9 Q N . 52038 1 34 . 1 . 1 10 10 PRO C C 13 176.685 0.2 . 1 . . . . . 10 P C . 52038 1 35 . 1 . 1 10 10 PRO CA C 13 63.276 0.2 . 1 . . . . . 10 P CA . 52038 1 36 . 1 . 1 10 10 PRO CB C 13 31.999 0.2 . 1 . . . . . 10 P CB . 52038 1 37 . 1 . 1 11 11 ASP H H 1 8.436 0.1 . 1 . . . . . 11 D H . 52038 1 38 . 1 . 1 11 11 ASP C C 13 176.822 0.2 . 1 . . . . . 11 D C . 52038 1 39 . 1 . 1 11 11 ASP CA C 13 54.248 0.2 . 1 . . . . . 11 D CA . 52038 1 40 . 1 . 1 11 11 ASP CB C 13 41.141 0.2 . 1 . . . . . 11 D CB . 52038 1 41 . 1 . 1 11 11 ASP N N 15 120.447 0.1 . 1 . . . . . 11 D N . 52038 1 42 . 1 . 1 12 12 GLY H H 1 8.361 0.1 . 1 . . . . . 12 G H . 52038 1 43 . 1 . 1 12 12 GLY C C 13 174.895 0.2 . 1 . . . . . 12 G C . 52038 1 44 . 1 . 1 12 12 GLY CA C 13 45.490 0.2 . 1 . . . . . 12 G CA . 52038 1 45 . 1 . 1 12 12 GLY N N 15 109.685 0.1 . 1 . . . . . 12 G N . 52038 1 46 . 1 . 1 13 13 GLY H H 1 8.297 0.1 . 1 . . . . . 13 G H . 52038 1 47 . 1 . 1 13 13 GLY C C 13 173.694 0.2 . 1 . . . . . 13 G C . 52038 1 48 . 1 . 1 13 13 GLY CA C 13 45.161 0.2 . 1 . . . . . 13 G CA . 52038 1 49 . 1 . 1 13 13 GLY N N 15 108.825 0.1 . 1 . . . . . 13 G N . 52038 1 50 . 1 . 1 14 14 ASP H H 1 8.246 0.1 . 1 . . . . . 14 D H . 52038 1 51 . 1 . 1 14 14 ASP C C 13 175.629 0.2 . 1 . . . . . 14 D C . 52038 1 52 . 1 . 1 14 14 ASP CA C 13 53.907 0.2 . 1 . . . . . 14 D CA . 52038 1 53 . 1 . 1 14 14 ASP CB C 13 41.166 0.2 . 1 . . . . . 14 D CB . 52038 1 54 . 1 . 1 14 14 ASP N N 15 119.949 0.1 . 1 . . . . . 14 D N . 52038 1 55 . 1 . 1 15 15 ALA H H 1 8.218 0.1 . 1 . . . . . 15 A H . 52038 1 56 . 1 . 1 15 15 ALA CA C 13 50.559 0.2 . 1 . . . . . 15 A CA . 52038 1 57 . 1 . 1 15 15 ALA N N 15 125.369 0.1 . 1 . . . . . 15 A N . 52038 1 58 . 1 . 1 16 16 PRO C C 13 177.603 0.2 . 1 . . . . . 16 P C . 52038 1 59 . 1 . 1 16 16 PRO CA C 13 63.289 0.2 . 1 . . . . . 16 P CA . 52038 1 60 . 1 . 1 16 16 PRO CB C 13 31.986 0.2 . 1 . . . . . 16 P CB . 52038 1 61 . 1 . 1 17 17 GLY H H 1 8.512 0.1 . 1 . . . . . 17 G H . 52038 1 62 . 1 . 1 17 17 GLY C C 13 173.758 0.2 . 1 . . . . . 17 G C . 52038 1 63 . 1 . 1 17 17 GLY CA C 13 45.043 0.2 . 1 . . . . . 17 G CA . 52038 1 64 . 1 . 1 17 17 GLY N N 15 109.406 0.1 . 1 . . . . . 17 G N . 52038 1 65 . 1 . 1 18 18 HIS H H 1 8.235 0.1 . 1 . . . . . 18 H H . 52038 1 66 . 1 . 1 18 18 HIS C C 13 174.231 0.2 . 1 . . . . . 18 H C . 52038 1 67 . 1 . 1 18 18 HIS CA C 13 55.200 0.2 . 1 . . . . . 18 H CA . 52038 1 68 . 1 . 1 18 18 HIS CB C 13 29.427 0.2 . 1 . . . . . 18 H CB . 52038 1 69 . 1 . 1 18 18 HIS N N 15 118.125 0.1 . 1 . . . . . 18 H N . 52038 1 70 . 1 . 1 19 19 GLU H H 1 8.665 0.1 . 1 . . . . . 19 E H . 52038 1 71 . 1 . 1 19 19 GLU N N 15 124.637 0.1 . 1 . . . . . 19 E N . 52038 1 72 . 1 . 1 20 20 PRO C C 13 177.552 0.2 . 1 . . . . . 20 P C . 52038 1 73 . 1 . 1 20 20 PRO CA C 13 63.592 0.2 . 1 . . . . . 20 P CA . 52038 1 74 . 1 . 1 20 20 PRO CB C 13 31.987 0.2 . 1 . . . . . 20 P CB . 52038 1 75 . 1 . 1 21 21 GLY H H 1 8.716 0.1 . 1 . . . . . 21 G H . 52038 1 76 . 1 . 1 21 21 GLY C C 13 174.606 0.2 . 1 . . . . . 21 G C . 52038 1 77 . 1 . 1 21 21 GLY CA C 13 45.174 0.2 . 1 . . . . . 21 G CA . 52038 1 78 . 1 . 1 21 21 GLY N N 15 110.367 0.1 . 1 . . . . . 21 G N . 52038 1 79 . 1 . 1 22 22 GLY H H 1 8.244 0.1 . 1 . . . . . 22 G H . 52038 1 80 . 1 . 1 22 22 GLY C C 13 173.892 0.2 . 1 . . . . . 22 G C . 52038 1 81 . 1 . 1 22 22 GLY CA C 13 44.812 0.2 . 1 . . . . . 22 G CA . 52038 1 82 . 1 . 1 22 22 GLY N N 15 108.831 0.1 . 1 . . . . . 22 G N . 52038 1 83 . 1 . 1 23 23 SEP H H 1 8.721 0.1 . 1 . . . . . 23 S H . 52038 1 84 . 1 . 1 23 23 SEP CA C 13 55.586 0.2 . 1 . . . . . 23 S CA . 52038 1 85 . 1 . 1 23 23 SEP N N 15 118.334 0.1 . 1 . . . . . 23 S N . 52038 1 86 . 1 . 1 24 24 PRO C C 13 177.030 0.2 . 1 . . . . . 24 P C . 52038 1 87 . 1 . 1 24 24 PRO CA C 13 63.598 0.2 . 1 . . . . . 24 P CA . 52038 1 88 . 1 . 1 24 24 PRO CB C 13 31.990 0.2 . 1 . . . . . 24 P CB . 52038 1 89 . 1 . 1 25 25 GLN H H 1 8.570 0.1 . 1 . . . . . 25 Q H . 52038 1 90 . 1 . 1 25 25 GLN C C 13 174.488 0.2 . 1 . . . . . 25 Q C . 52038 1 91 . 1 . 1 25 25 GLN CA C 13 55.426 0.2 . 1 . . . . . 25 Q CA . 52038 1 92 . 1 . 1 25 25 GLN CB C 13 29.252 0.2 . 1 . . . . . 25 Q CB . 52038 1 93 . 1 . 1 25 25 GLN N N 15 120.924 0.1 . 1 . . . . . 25 Q N . 52038 1 94 . 1 . 1 26 26 ASP H H 1 8.342 0.1 . 1 . . . . . 26 D H . 52038 1 95 . 1 . 1 26 26 ASP C C 13 176.056 0.2 . 1 . . . . . 26 D C . 52038 1 96 . 1 . 1 26 26 ASP CA C 13 56.537 0.2 . 1 . . . . . 26 D CA . 52038 1 97 . 1 . 1 26 26 ASP CB C 13 41.167 0.2 . 1 . . . . . 26 D CB . 52038 1 98 . 1 . 1 26 26 ASP N N 15 121.473 0.1 . 1 . . . . . 26 D N . 52038 1 99 . 1 . 1 27 27 GLU H H 1 8.355 0.1 . 1 . . . . . 27 E H . 52038 1 100 . 1 . 1 27 27 GLU C C 13 176.391 0.2 . 1 . . . . . 27 E C . 52038 1 101 . 1 . 1 27 27 GLU CA C 13 56.499 0.2 . 1 . . . . . 27 E CA . 52038 1 102 . 1 . 1 27 27 GLU CB C 13 30.063 0.2 . 1 . . . . . 27 E CB . 52038 1 103 . 1 . 1 27 27 GLU N N 15 121.070 0.1 . 1 . . . . . 27 E N . 52038 1 104 . 1 . 1 28 28 LEU H H 1 8.190 0.1 . 1 . . . . . 28 L H . 52038 1 105 . 1 . 1 28 28 LEU C C 13 176.674 0.2 . 1 . . . . . 28 L C . 52038 1 106 . 1 . 1 28 28 LEU CA C 13 55.108 0.2 . 1 . . . . . 28 L CA . 52038 1 107 . 1 . 1 28 28 LEU CB C 13 42.070 0.2 . 1 . . . . . 28 L CB . 52038 1 108 . 1 . 1 28 28 LEU N N 15 122.922 0.1 . 1 . . . . . 28 L N . 52038 1 109 . 1 . 1 29 29 ASP H H 1 8.139 0.1 . 1 . . . . . 29 D H . 52038 1 110 . 1 . 1 29 29 ASP C C 13 176.066 0.2 . 1 . . . . . 29 D C . 52038 1 111 . 1 . 1 29 29 ASP CA C 13 53.825 0.2 . 1 . . . . . 29 D CA . 52038 1 112 . 1 . 1 29 29 ASP CB C 13 40.898 0.2 . 1 . . . . . 29 D CB . 52038 1 113 . 1 . 1 29 29 ASP N N 15 120.790 0.1 . 1 . . . . . 29 D N . 52038 1 114 . 1 . 1 30 30 PHE H H 1 8.173 0.1 . 1 . . . . . 30 F H . 52038 1 115 . 1 . 1 30 30 PHE C C 13 175.976 0.2 . 1 . . . . . 30 F C . 52038 1 116 . 1 . 1 30 30 PHE CA C 13 58.125 0.2 . 1 . . . . . 30 F CA . 52038 1 117 . 1 . 1 30 30 PHE CB C 13 39.153 0.2 . 1 . . . . . 30 F CB . 52038 1 118 . 1 . 1 30 30 PHE N N 15 121.819 0.1 . 1 . . . . . 30 F N . 52038 1 119 . 1 . 1 31 31 SER H H 1 8.253 0.1 . 1 . . . . . 31 S H . 52038 1 120 . 1 . 1 31 31 SER C C 13 174.528 0.2 . 1 . . . . . 31 S C . 52038 1 121 . 1 . 1 31 31 SER CA C 13 59.148 0.2 . 1 . . . . . 31 S CA . 52038 1 122 . 1 . 1 31 31 SER CB C 13 63.611 0.2 . 1 . . . . . 31 S CB . 52038 1 123 . 1 . 1 31 31 SER N N 15 116.948 0.1 . 1 . . . . . 31 S N . 52038 1 124 . 1 . 1 32 32 ILE H H 1 7.754 0.1 . 1 . . . . . 32 I H . 52038 1 125 . 1 . 1 32 32 ILE C C 13 175.904 0.2 . 1 . . . . . 32 I C . 52038 1 126 . 1 . 1 32 32 ILE CA C 13 61.310 0.2 . 1 . . . . . 32 I CA . 52038 1 127 . 1 . 1 32 32 ILE CB C 13 38.421 0.2 . 1 . . . . . 32 I CB . 52038 1 128 . 1 . 1 32 32 ILE N N 15 121.217 0.1 . 1 . . . . . 32 I N . 52038 1 129 . 1 . 1 33 33 LEU H H 1 7.887 0.1 . 1 . . . . . 33 L H . 52038 1 130 . 1 . 1 33 33 LEU C C 13 176.788 0.2 . 1 . . . . . 33 L C . 52038 1 131 . 1 . 1 33 33 LEU CA C 13 54.971 0.2 . 1 . . . . . 33 L CA . 52038 1 132 . 1 . 1 33 33 LEU CB C 13 42.264 0.2 . 1 . . . . . 33 L CB . 52038 1 133 . 1 . 1 33 33 LEU N N 15 124.368 0.1 . 1 . . . . . 33 L N . 52038 1 134 . 1 . 1 34 34 PHE H H 1 8.013 0.1 . 1 . . . . . 34 F H . 52038 1 135 . 1 . 1 34 34 PHE C C 13 175.088 0.2 . 1 . . . . . 34 F C . 52038 1 136 . 1 . 1 34 34 PHE CA C 13 57.407 0.2 . 1 . . . . . 34 F CA . 52038 1 137 . 1 . 1 34 34 PHE CB C 13 39.576 0.2 . 1 . . . . . 34 F CB . 52038 1 138 . 1 . 1 34 34 PHE N N 15 120.319 0.1 . 1 . . . . . 34 F N . 52038 1 139 . 1 . 1 35 35 ASP H H 1 8.115 0.1 . 1 . . . . . 35 D H . 52038 1 140 . 1 . 1 35 35 ASP C C 13 175.711 0.2 . 1 . . . . . 35 D C . 52038 1 141 . 1 . 1 35 35 ASP CA C 13 53.931 0.2 . 1 . . . . . 35 D CA . 52038 1 142 . 1 . 1 35 35 ASP CB C 13 40.894 0.2 . 1 . . . . . 35 D CB . 52038 1 143 . 1 . 1 35 35 ASP N N 15 121.506 0.1 . 1 . . . . . 35 D N . 52038 1 144 . 1 . 1 36 36 TYR H H 1 7.949 0.1 . 1 . . . . . 36 Y H . 52038 1 145 . 1 . 1 36 36 TYR C C 13 175.891 0.2 . 1 . . . . . 36 Y C . 52038 1 146 . 1 . 1 36 36 TYR CA C 13 58.427 0.2 . 1 . . . . . 36 Y CA . 52038 1 147 . 1 . 1 36 36 TYR CB C 13 38.661 0.2 . 1 . . . . . 36 Y CB . 52038 1 148 . 1 . 1 36 36 TYR N N 15 120.416 0.1 . 1 . . . . . 36 Y N . 52038 1 149 . 1 . 1 37 37 GLU H H 1 8.212 0.1 . 1 . . . . . 37 E H . 52038 1 150 . 1 . 1 37 37 GLU C C 13 175.903 0.2 . 1 . . . . . 37 E C . 52038 1 151 . 1 . 1 37 37 GLU CA C 13 56.710 0.2 . 1 . . . . . 37 E CA . 52038 1 152 . 1 . 1 37 37 GLU CB C 13 30.039 0.2 . 1 . . . . . 37 E CB . 52038 1 153 . 1 . 1 37 37 GLU N N 15 121.593 0.1 . 1 . . . . . 37 E N . 52038 1 154 . 1 . 1 38 38 TYR H H 1 7.917 0.1 . 1 . . . . . 38 Y H . 52038 1 155 . 1 . 1 38 38 TYR C C 13 175.336 0.2 . 1 . . . . . 38 Y C . 52038 1 156 . 1 . 1 38 38 TYR CA C 13 58.045 0.2 . 1 . . . . . 38 Y CA . 52038 1 157 . 1 . 1 38 38 TYR CB C 13 38.481 0.2 . 1 . . . . . 38 Y CB . 52038 1 158 . 1 . 1 38 38 TYR N N 15 120.656 0.1 . 1 . . . . . 38 Y N . 52038 1 159 . 1 . 1 39 39 LEU H H 1 7.853 0.1 . 1 . . . . . 39 L H . 52038 1 160 . 1 . 1 39 39 LEU C C 13 176.091 0.2 . 1 . . . . . 39 L C . 52038 1 161 . 1 . 1 39 39 LEU CA C 13 54.597 0.2 . 1 . . . . . 39 L CA . 52038 1 162 . 1 . 1 39 39 LEU CB C 13 42.569 0.2 . 1 . . . . . 39 L CB . 52038 1 163 . 1 . 1 39 39 LEU N N 15 123.801 0.1 . 1 . . . . . 39 L N . 52038 1 164 . 1 . 1 40 40 ASN H H 1 8.313 0.1 . 1 . . . . . 40 N H . 52038 1 165 . 1 . 1 40 40 ASN CA C 13 50.975 0.2 . 1 . . . . . 40 N CA . 52038 1 166 . 1 . 1 40 40 ASN N N 15 120.777 0.1 . 1 . . . . . 40 N N . 52038 1 167 . 1 . 1 41 41 PRO C C 13 176.765 0.2 . 1 . . . . . 41 P C . 52038 1 168 . 1 . 1 41 41 PRO CA C 13 63.533 0.2 . 1 . . . . . 41 P CA . 52038 1 169 . 1 . 1 41 41 PRO CB C 13 31.977 0.2 . 1 . . . . . 41 P CB . 52038 1 170 . 1 . 1 42 42 ASN H H 1 8.361 0.1 . 1 . . . . . 42 N H . 52038 1 171 . 1 . 1 42 42 ASN C C 13 175.085 0.2 . 1 . . . . . 42 N C . 52038 1 172 . 1 . 1 42 42 ASN CA C 13 53.310 0.2 . 1 . . . . . 42 N CA . 52038 1 173 . 1 . 1 42 42 ASN CB C 13 38.793 0.2 . 1 . . . . . 42 N CB . 52038 1 174 . 1 . 1 42 42 ASN N N 15 117.702 0.1 . 1 . . . . . 42 N N . 52038 1 175 . 1 . 1 43 43 GLU H H 1 8.105 0.1 . 1 . . . . . 43 E H . 52038 1 176 . 1 . 1 43 43 GLU C C 13 176.111 0.2 . 1 . . . . . 43 E C . 52038 1 177 . 1 . 1 43 43 GLU CA C 13 56.338 0.2 . 1 . . . . . 43 E CA . 52038 1 178 . 1 . 1 43 43 GLU CB C 13 30.314 0.2 . 1 . . . . . 43 E CB . 52038 1 179 . 1 . 1 43 43 GLU N N 15 120.950 0.1 . 1 . . . . . 43 E N . 52038 1 180 . 1 . 1 44 44 GLU H H 1 8.302 0.1 . 1 . . . . . 44 E H . 52038 1 181 . 1 . 1 44 44 GLU C C 13 176.178 0.2 . 1 . . . . . 44 E C . 52038 1 182 . 1 . 1 44 44 GLU CA C 13 54.431 0.2 . 1 . . . . . 44 E CA . 52038 1 183 . 1 . 1 44 44 GLU CB C 13 30.542 0.2 . 1 . . . . . 44 E CB . 52038 1 184 . 1 . 1 44 44 GLU N N 15 121.649 0.1 . 1 . . . . . 44 E N . 52038 1 185 . 1 . 1 45 45 GLU H H 1 8.400 0.1 . 1 . . . . . 45 E H . 52038 1 186 . 1 . 1 45 45 GLU CA C 13 54.321 0.2 . 1 . . . . . 45 E CA . 52038 1 187 . 1 . 1 45 45 GLU N N 15 123.365 0.1 . 1 . . . . . 45 E N . 52038 1 188 . 1 . 1 46 46 PRO C C 13 177.016 0.2 . 1 . . . . . 46 P C . 52038 1 189 . 1 . 1 46 46 PRO CA C 13 63.630 0.2 . 1 . . . . . 46 P CA . 52038 1 190 . 1 . 1 46 46 PRO CB C 13 31.953 0.2 . 1 . . . . . 46 P CB . 52038 1 191 . 1 . 1 47 47 ASN H H 1 8.549 0.1 . 1 . . . . . 47 N H . 52038 1 192 . 1 . 1 47 47 ASN C C 13 175.117 0.2 . 1 . . . . . 47 N C . 52038 1 193 . 1 . 1 47 47 ASN CA C 13 53.262 0.2 . 1 . . . . . 47 N CA . 52038 1 194 . 1 . 1 47 47 ASN CB C 13 38.534 0.2 . 1 . . . . . 47 N CB . 52038 1 195 . 1 . 1 47 47 ASN N N 15 117.827 0.1 . 1 . . . . . 47 N N . 52038 1 196 . 1 . 1 48 48 ALA H H 1 8.063 0.1 . 1 . . . . . 48 A H . 52038 1 197 . 1 . 1 48 48 ALA C C 13 177.556 0.2 . 1 . . . . . 48 A C . 52038 1 198 . 1 . 1 48 48 ALA CA C 13 52.867 0.2 . 1 . . . . . 48 A CA . 52038 1 199 . 1 . 1 48 48 ALA CB C 13 19.089 0.2 . 1 . . . . . 48 A CB . 52038 1 200 . 1 . 1 48 48 ALA N N 15 123.728 0.1 . 1 . . . . . 48 A N . 52038 1 201 . 1 . 1 49 49 HIS H H 1 8.352 0.1 . 1 . . . . . 49 H H . 52038 1 202 . 1 . 1 49 49 HIS C C 13 174.328 0.2 . 1 . . . . . 49 H C . 52038 1 203 . 1 . 1 49 49 HIS CA C 13 54.998 0.2 . 1 . . . . . 49 H CA . 52038 1 204 . 1 . 1 49 49 HIS CB C 13 28.877 0.2 . 1 . . . . . 49 H CB . 52038 1 205 . 1 . 1 49 49 HIS N N 15 116.905 0.1 . 1 . . . . . 49 H N . 52038 1 206 . 1 . 1 50 50 LYS H H 1 8.136 0.1 . 1 . . . . . 50 K H . 52038 1 207 . 1 . 1 50 50 LYS C C 13 176.263 0.2 . 1 . . . . . 50 K C . 52038 1 208 . 1 . 1 50 50 LYS CA C 13 56.310 0.2 . 1 . . . . . 50 K CA . 52038 1 209 . 1 . 1 50 50 LYS CB C 13 33.113 0.2 . 1 . . . . . 50 K CB . 52038 1 210 . 1 . 1 50 50 LYS N N 15 122.809 0.1 . 1 . . . . . 50 K N . 52038 1 211 . 1 . 1 51 51 VAL H H 1 8.206 0.1 . 1 . . . . . 51 V H . 52038 1 212 . 1 . 1 51 51 VAL C C 13 175.642 0.2 . 1 . . . . . 51 V C . 52038 1 213 . 1 . 1 51 51 VAL CA C 13 61.922 0.2 . 1 . . . . . 51 V CA . 52038 1 214 . 1 . 1 51 51 VAL CB C 13 32.784 0.2 . 1 . . . . . 51 V CB . 52038 1 215 . 1 . 1 51 51 VAL N N 15 122.173 0.1 . 1 . . . . . 51 V N . 52038 1 216 . 1 . 1 52 52 ALA H H 1 8.427 0.1 . 1 . . . . . 52 A H . 52038 1 217 . 1 . 1 52 52 ALA C C 13 177.335 0.2 . 1 . . . . . 52 A C . 52038 1 218 . 1 . 1 52 52 ALA CA C 13 52.272 0.2 . 1 . . . . . 52 A CA . 52038 1 219 . 1 . 1 52 52 ALA CB C 13 19.280 0.2 . 1 . . . . . 52 A CB . 52038 1 220 . 1 . 1 52 52 ALA N N 15 128.552 0.1 . 1 . . . . . 52 A N . 52038 1 221 . 1 . 1 53 53 SER H H 1 8.313 0.1 . 1 . . . . . 53 S H . 52038 1 222 . 1 . 1 53 53 SER CA C 13 56.381 0.2 . 1 . . . . . 53 S CA . 52038 1 223 . 1 . 1 53 53 SER N N 15 117.304 0.1 . 1 . . . . . 53 S N . 52038 1 224 . 1 . 1 55 55 PRO C C 13 176.813 0.2 . 1 . . . . . 55 P C . 52038 1 225 . 1 . 1 55 55 PRO CA C 13 63.071 0.2 . 1 . . . . . 55 P CA . 52038 1 226 . 1 . 1 55 55 PRO CB C 13 31.862 0.2 . 1 . . . . . 55 P CB . 52038 1 227 . 1 . 1 56 56 SER H H 1 8.360 0.1 . 1 . . . . . 56 S H . 52038 1 228 . 1 . 1 56 56 SER C C 13 174.489 0.2 . 1 . . . . . 56 S C . 52038 1 229 . 1 . 1 56 56 SER CA C 13 58.143 0.2 . 1 . . . . . 56 S CA . 52038 1 230 . 1 . 1 56 56 SER CB C 13 63.971 0.2 . 1 . . . . . 56 S CB . 52038 1 231 . 1 . 1 56 56 SER N N 15 115.870 0.1 . 1 . . . . . 56 S N . 52038 1 232 . 1 . 1 57 57 GLY H H 1 8.186 0.1 . 1 . . . . . 57 G H . 52038 1 233 . 1 . 1 57 57 GLY CA C 13 44.528 0.2 . 1 . . . . . 57 G CA . 52038 1 234 . 1 . 1 57 57 GLY N N 15 110.701 0.1 . 1 . . . . . 57 G N . 52038 1 235 . 1 . 1 59 59 ALA H H 1 8.296 0.1 . 1 . . . . . 59 A H . 52038 1 236 . 1 . 1 59 59 ALA C C 13 176.913 0.2 . 1 . . . . . 59 A C . 52038 1 237 . 1 . 1 59 59 ALA CA C 13 52.150 0.2 . 1 . . . . . 59 A CA . 52038 1 238 . 1 . 1 59 59 ALA CB C 13 19.215 0.2 . 1 . . . . . 59 A CB . 52038 1 239 . 1 . 1 59 59 ALA N N 15 123.939 0.1 . 1 . . . . . 59 A N . 52038 1 240 . 1 . 1 60 60 TYR H H 1 8.105 0.1 . 1 . . . . . 60 Y H . 52038 1 241 . 1 . 1 60 60 TYR CA C 13 55.516 0.2 . 1 . . . . . 60 Y CA . 52038 1 242 . 1 . 1 60 60 TYR N N 15 119.903 0.1 . 1 . . . . . 60 Y N . 52038 1 243 . 1 . 1 61 61 PRO C C 13 176.602 0.2 . 1 . . . . . 61 P C . 52038 1 244 . 1 . 1 61 61 PRO CA C 13 63.261 0.2 . 1 . . . . . 61 P CA . 52038 1 245 . 1 . 1 61 61 PRO CB C 13 32.086 0.2 . 1 . . . . . 61 P CB . 52038 1 246 . 1 . 1 62 62 ASP H H 1 8.311 0.1 . 1 . . . . . 62 D H . 52038 1 247 . 1 . 1 62 62 ASP C C 13 176.017 0.2 . 1 . . . . . 62 D C . 52038 1 248 . 1 . 1 62 62 ASP CA C 13 54.483 0.2 . 1 . . . . . 62 D CA . 52038 1 249 . 1 . 1 62 62 ASP CB C 13 40.964 0.2 . 1 . . . . . 62 D CB . 52038 1 250 . 1 . 1 62 62 ASP N N 15 119.788 0.1 . 1 . . . . . 62 D N . 52038 1 251 . 1 . 1 63 63 ASP H H 1 8.200 0.1 . 1 . . . . . 63 D H . 52038 1 252 . 1 . 1 63 63 ASP C C 13 176.203 0.2 . 1 . . . . . 63 D C . 52038 1 253 . 1 . 1 63 63 ASP CA C 13 54.342 0.2 . 1 . . . . . 63 D CA . 52038 1 254 . 1 . 1 63 63 ASP CB C 13 40.914 0.2 . 1 . . . . . 63 D CB . 52038 1 255 . 1 . 1 63 63 ASP N N 15 120.035 0.1 . 1 . . . . . 63 D N . 52038 1 256 . 1 . 1 64 64 VAL H H 1 7.938 0.1 . 1 . . . . . 64 V H . 52038 1 257 . 1 . 1 64 64 VAL C C 13 176.142 0.2 . 1 . . . . . 64 V C . 52038 1 258 . 1 . 1 64 64 VAL CA C 13 62.479 0.2 . 1 . . . . . 64 V CA . 52038 1 259 . 1 . 1 64 64 VAL CB C 13 32.004 0.2 . 1 . . . . . 64 V CB . 52038 1 260 . 1 . 1 64 64 VAL N N 15 119.949 0.1 . 1 . . . . . 64 V N . 52038 1 261 . 1 . 1 65 65 LEU H H 1 8.081 0.1 . 1 . . . . . 65 L H . 52038 1 262 . 1 . 1 65 65 LEU C C 13 176.663 0.2 . 1 . . . . . 65 L C . 52038 1 263 . 1 . 1 65 65 LEU CA C 13 55.099 0.2 . 1 . . . . . 65 L CA . 52038 1 264 . 1 . 1 65 65 LEU CB C 13 42.132 0.2 . 1 . . . . . 65 L CB . 52038 1 265 . 1 . 1 65 65 LEU N N 15 125.134 0.1 . 1 . . . . . 65 L N . 52038 1 266 . 1 . 1 66 66 ASP H H 1 8.085 0.1 . 1 . . . . . 66 D H . 52038 1 267 . 1 . 1 66 66 ASP C C 13 176.071 0.2 . 1 . . . . . 66 D C . 52038 1 268 . 1 . 1 66 66 ASP CA C 13 53.851 0.2 . 1 . . . . . 66 D CA . 52038 1 269 . 1 . 1 66 66 ASP CB C 13 41.119 0.2 . 1 . . . . . 66 D CB . 52038 1 270 . 1 . 1 66 66 ASP N N 15 120.475 0.1 . 1 . . . . . 66 D N . 52038 1 271 . 1 . 1 67 67 TYR H H 1 8.128 0.1 . 1 . . . . . 67 Y H . 52038 1 272 . 1 . 1 67 67 TYR C C 13 176.516 0.2 . 1 . . . . . 67 Y C . 52038 1 273 . 1 . 1 67 67 TYR CA C 13 58.416 0.2 . 1 . . . . . 67 Y CA . 52038 1 274 . 1 . 1 67 67 TYR CB C 13 38.187 0.2 . 1 . . . . . 67 Y CB . 52038 1 275 . 1 . 1 67 67 TYR N N 15 121.329 0.1 . 1 . . . . . 67 Y N . 52038 1 276 . 1 . 1 68 68 GLY H H 1 8.352 0.1 . 1 . . . . . 68 G H . 52038 1 277 . 1 . 1 68 68 GLY C C 13 173.962 0.2 . 1 . . . . . 68 G C . 52038 1 278 . 1 . 1 68 68 GLY CA C 13 45.419 0.2 . 1 . . . . . 68 G CA . 52038 1 279 . 1 . 1 68 68 GLY N N 15 109.644 0.1 . 1 . . . . . 68 G N . 52038 1 280 . 1 . 1 69 69 LEU H H 1 7.882 0.1 . 1 . . . . . 69 L H . 52038 1 281 . 1 . 1 69 69 LEU C C 13 177.104 0.2 . 1 . . . . . 69 L C . 52038 1 282 . 1 . 1 69 69 LEU CA C 13 54.910 0.2 . 1 . . . . . 69 L CA . 52038 1 283 . 1 . 1 69 69 LEU CB C 13 42.303 0.2 . 1 . . . . . 69 L CB . 52038 1 284 . 1 . 1 69 69 LEU N N 15 121.053 0.1 . 1 . . . . . 69 L N . 52038 1 285 . 1 . 1 70 70 LYS H H 1 8.221 0.1 . 1 . . . . . 70 K H . 52038 1 286 . 1 . 1 70 70 LYS CA C 13 56.001 0.2 . 1 . . . . . 70 K CA . 52038 1 287 . 1 . 1 70 70 LYS N N 15 123.227 0.1 . 1 . . . . . 70 K N . 52038 1 288 . 1 . 1 71 71 PRO C C 13 176.364 0.2 . 1 . . . . . 71 P C . 52038 1 289 . 1 . 1 71 71 PRO CA C 13 62.881 0.2 . 1 . . . . . 71 P CA . 52038 1 290 . 1 . 1 71 71 PRO CB C 13 31.874 0.2 . 1 . . . . . 71 P CB . 52038 1 291 . 1 . 1 72 72 TYR H H 1 8.264 0.1 . 1 . . . . . 72 Y H . 52038 1 292 . 1 . 1 72 72 TYR C C 13 175.318 0.2 . 1 . . . . . 72 Y C . 52038 1 293 . 1 . 1 72 72 TYR CA C 13 57.864 0.2 . 1 . . . . . 72 Y CA . 52038 1 294 . 1 . 1 72 72 TYR CB C 13 38.731 0.2 . 1 . . . . . 72 Y CB . 52038 1 295 . 1 . 1 72 72 TYR N N 15 121.138 0.1 . 1 . . . . . 72 Y N . 52038 1 296 . 1 . 1 73 73 SER H H 1 7.941 0.1 . 1 . . . . . 73 S H . 52038 1 297 . 1 . 1 73 73 SER CA C 13 55.196 0.2 . 1 . . . . . 73 S CA . 52038 1 298 . 1 . 1 73 73 SER N N 15 120.235 0.1 . 1 . . . . . 73 S N . 52038 1 299 . 1 . 1 74 74 PRO C C 13 176.834 0.2 . 1 . . . . . 74 P C . 52038 1 300 . 1 . 1 74 74 PRO CA C 13 63.190 0.2 . 1 . . . . . 74 P CA . 52038 1 301 . 1 . 1 74 74 PRO CB C 13 32.004 0.2 . 1 . . . . . 74 P CB . 52038 1 302 . 1 . 1 75 75 LEU H H 1 8.083 0.1 . 1 . . . . . 75 L H . 52038 1 303 . 1 . 1 75 75 LEU C C 13 177.372 0.2 . 1 . . . . . 75 L C . 52038 1 304 . 1 . 1 75 75 LEU CA C 13 55.098 0.2 . 1 . . . . . 75 L CA . 52038 1 305 . 1 . 1 75 75 LEU CB C 13 42.016 0.2 . 1 . . . . . 75 L CB . 52038 1 306 . 1 . 1 75 75 LEU N N 15 121.082 0.1 . 1 . . . . . 75 L N . 52038 1 307 . 1 . 1 76 76 ALA H H 1 8.102 0.1 . 1 . . . . . 76 A H . 52038 1 308 . 1 . 1 76 76 ALA C C 13 177.765 0.2 . 1 . . . . . 76 A C . 52038 1 309 . 1 . 1 76 76 ALA CA C 13 52.671 0.2 . 1 . . . . . 76 A CA . 52038 1 310 . 1 . 1 76 76 ALA CB C 13 19.131 0.2 . 1 . . . . . 76 A CB . 52038 1 311 . 1 . 1 76 76 ALA N N 15 124.467 0.1 . 1 . . . . . 76 A N . 52038 1 312 . 1 . 1 77 77 SER H H 1 8.159 0.1 . 1 . . . . . 77 S H . 52038 1 313 . 1 . 1 77 77 SER C C 13 174.767 0.2 . 1 . . . . . 77 S C . 52038 1 314 . 1 . 1 77 77 SER CA C 13 58.192 0.2 . 1 . . . . . 77 S CA . 52038 1 315 . 1 . 1 77 77 SER CB C 13 63.644 0.2 . 1 . . . . . 77 S CB . 52038 1 316 . 1 . 1 77 77 SER N N 15 114.506 0.1 . 1 . . . . . 77 S N . 52038 1 317 . 1 . 1 78 78 LEU H H 1 8.263 0.1 . 1 . . . . . 78 L H . 52038 1 318 . 1 . 1 78 78 LEU C C 13 177.601 0.2 . 1 . . . . . 78 L C . 52038 1 319 . 1 . 1 78 78 LEU CA C 13 55.293 0.2 . 1 . . . . . 78 L CA . 52038 1 320 . 1 . 1 78 78 LEU CB C 13 42.086 0.2 . 1 . . . . . 78 L CB . 52038 1 321 . 1 . 1 78 78 LEU N N 15 124.207 0.1 . 1 . . . . . 78 L N . 52038 1 322 . 1 . 1 79 79 SER H H 1 8.240 0.1 . 1 . . . . . 79 S H . 52038 1 323 . 1 . 1 79 79 SER C C 13 174.918 0.2 . 1 . . . . . 79 S C . 52038 1 324 . 1 . 1 79 79 SER CA C 13 58.466 0.2 . 1 . . . . . 79 S CA . 52038 1 325 . 1 . 1 79 79 SER CB C 13 63.662 0.2 . 1 . . . . . 79 S CB . 52038 1 326 . 1 . 1 79 79 SER N N 15 115.824 0.1 . 1 . . . . . 79 S N . 52038 1 327 . 1 . 1 80 80 GLY H H 1 8.281 0.1 . 1 . . . . . 80 G H . 52038 1 328 . 1 . 1 80 80 GLY C C 13 175.976 0.2 . 1 . . . . . 80 G C . 52038 1 329 . 1 . 1 80 80 GLY CA C 13 44.986 0.2 . 1 . . . . . 80 G CA . 52038 1 330 . 1 . 1 80 80 GLY N N 15 110.814 0.1 . 1 . . . . . 80 G N . 52038 1 331 . 1 . 1 81 81 GLU H H 1 8.434 0.1 . 1 . . . . . 81 E H . 52038 1 332 . 1 . 1 81 81 GLU CA C 13 57.632 0.2 . 1 . . . . . 81 E CA . 52038 1 333 . 1 . 1 81 81 GLU N N 15 121.091 0.1 . 1 . . . . . 81 E N . 52038 1 334 . 1 . 1 83 83 PRO C C 13 177.457 0.2 . 1 . . . . . 83 P C . 52038 1 335 . 1 . 1 83 83 PRO CA C 13 63.071 0.2 . 1 . . . . . 83 P CA . 52038 1 336 . 1 . 1 83 83 PRO CB C 13 32.071 0.2 . 1 . . . . . 83 P CB . 52038 1 337 . 1 . 1 84 84 GLY H H 1 8.387 0.1 . 1 . . . . . 84 G H . 52038 1 338 . 1 . 1 84 84 GLY C C 13 174.027 0.2 . 1 . . . . . 84 G C . 52038 1 339 . 1 . 1 84 84 GLY CA C 13 45.167 0.2 . 1 . . . . . 84 G CA . 52038 1 340 . 1 . 1 84 84 GLY N N 15 108.758 0.1 . 1 . . . . . 84 G N . 52038 1 341 . 1 . 1 85 85 ARG H H 1 8.093 0.1 . 1 . . . . . 85 R H . 52038 1 342 . 1 . 1 85 85 ARG C C 13 176.162 0.2 . 1 . . . . . 85 R C . 52038 1 343 . 1 . 1 85 85 ARG CA C 13 56.044 0.2 . 1 . . . . . 85 R CA . 52038 1 344 . 1 . 1 85 85 ARG CB C 13 30.582 0.2 . 1 . . . . . 85 R CB . 52038 1 345 . 1 . 1 85 85 ARG N N 15 120.538 0.1 . 1 . . . . . 85 R N . 52038 1 346 . 1 . 1 86 86 PHE H H 1 8.365 0.1 . 1 . . . . . 86 F H . 52038 1 347 . 1 . 1 86 86 PHE C C 13 176.142 0.2 . 1 . . . . . 86 F C . 52038 1 348 . 1 . 1 86 86 PHE CA C 13 57.775 0.2 . 1 . . . . . 86 F CA . 52038 1 349 . 1 . 1 86 86 PHE CB C 13 39.366 0.2 . 1 . . . . . 86 F CB . 52038 1 350 . 1 . 1 86 86 PHE N N 15 121.129 0.1 . 1 . . . . . 86 F N . 52038 1 351 . 1 . 1 87 87 GLY H H 1 8.258 0.1 . 1 . . . . . 87 G H . 52038 1 352 . 1 . 1 87 87 GLY C C 13 173.652 0.2 . 1 . . . . . 87 G C . 52038 1 353 . 1 . 1 87 87 GLY CA C 13 44.919 0.2 . 1 . . . . . 87 G CA . 52038 1 354 . 1 . 1 87 87 GLY N N 15 110.710 0.1 . 1 . . . . . 87 G N . 52038 1 355 . 1 . 1 88 88 GLU H H 1 8.152 0.1 . 1 . . . . . 88 E H . 52038 1 356 . 1 . 1 88 88 GLU CA C 13 54.220 0.2 . 1 . . . . . 88 E CA . 52038 1 357 . 1 . 1 88 88 GLU N N 15 121.551 0.1 . 1 . . . . . 88 E N . 52038 1 358 . 1 . 1 89 89 PRO C C 13 176.552 0.2 . 1 . . . . . 89 P C . 52038 1 359 . 1 . 1 89 89 PRO CA C 13 63.190 0.2 . 1 . . . . . 89 P CA . 52038 1 360 . 1 . 1 89 89 PRO CB C 13 32.015 0.2 . 1 . . . . . 89 P CB . 52038 1 361 . 1 . 1 90 90 ASP H H 1 8.399 0.1 . 1 . . . . . 90 D H . 52038 1 362 . 1 . 1 90 90 ASP C C 13 176.178 0.2 . 1 . . . . . 90 D C . 52038 1 363 . 1 . 1 90 90 ASP CA C 13 54.367 0.2 . 1 . . . . . 90 D CA . 52038 1 364 . 1 . 1 90 90 ASP CB C 13 40.869 0.2 . 1 . . . . . 90 D CB . 52038 1 365 . 1 . 1 90 90 ASP N N 15 119.885 0.1 . 1 . . . . . 90 D N . 52038 1 366 . 1 . 1 91 91 ARG H H 1 8.203 0.1 . 1 . . . . . 91 R H . 52038 1 367 . 1 . 1 91 91 ARG C C 13 176.063 0.2 . 1 . . . . . 91 R C . 52038 1 368 . 1 . 1 91 91 ARG CA C 13 55.931 0.2 . 1 . . . . . 91 R CA . 52038 1 369 . 1 . 1 91 91 ARG CB C 13 30.738 0.2 . 1 . . . . . 91 R CB . 52038 1 370 . 1 . 1 91 91 ARG N N 15 121.444 0.1 . 1 . . . . . 91 R N . 52038 1 371 . 1 . 1 92 92 VAL H H 1 8.158 0.1 . 1 . . . . . 92 V H . 52038 1 372 . 1 . 1 92 92 VAL C C 13 176.299 0.2 . 1 . . . . . 92 V C . 52038 1 373 . 1 . 1 92 92 VAL CA C 13 62.245 0.2 . 1 . . . . . 92 V CA . 52038 1 374 . 1 . 1 92 92 VAL CB C 13 32.841 0.2 . 1 . . . . . 92 V CB . 52038 1 375 . 1 . 1 92 92 VAL N N 15 120.963 0.1 . 1 . . . . . 92 V N . 52038 1 376 . 1 . 1 93 93 GLY H H 1 8.335 0.1 . 1 . . . . . 93 G H . 52038 1 377 . 1 . 1 93 93 GLY CA C 13 44.581 0.2 . 1 . . . . . 93 G CA . 52038 1 378 . 1 . 1 93 93 GLY N N 15 112.488 0.1 . 1 . . . . . 93 G N . 52038 1 379 . 1 . 1 94 94 PRO C C 13 176.560 0.2 . 1 . . . . . 94 P C . 52038 1 380 . 1 . 1 94 94 PRO CA C 13 62.801 0.2 . 1 . . . . . 94 P CA . 52038 1 381 . 1 . 1 94 94 PRO CB C 13 32.037 0.2 . 1 . . . . . 94 P CB . 52038 1 382 . 1 . 1 95 95 GLN H H 1 8.403 0.1 . 1 . . . . . 95 Q H . 52038 1 383 . 1 . 1 95 95 GLN C C 13 175.921 0.2 . 1 . . . . . 95 Q C . 52038 1 384 . 1 . 1 95 95 GLN CA C 13 55.884 0.2 . 1 . . . . . 95 Q CA . 52038 1 385 . 1 . 1 95 95 GLN CB C 13 29.360 0.2 . 1 . . . . . 95 Q CB . 52038 1 386 . 1 . 1 95 95 GLN N N 15 121.985 0.1 . 1 . . . . . 95 Q N . 52038 1 387 . 1 . 1 96 96 LYS H H 1 8.205 0.1 . 1 . . . . . 96 K H . 52038 1 388 . 1 . 1 96 96 LYS C C 13 176.045 0.2 . 1 . . . . . 96 K C . 52038 1 389 . 1 . 1 96 96 LYS CA C 13 56.294 0.2 . 1 . . . . . 96 K CA . 52038 1 390 . 1 . 1 96 96 LYS CB C 13 32.922 0.2 . 1 . . . . . 96 K CB . 52038 1 391 . 1 . 1 96 96 LYS N N 15 122.315 0.1 . 1 . . . . . 96 K N . 52038 1 392 . 1 . 1 97 97 PHE H H 1 8.161 0.1 . 1 . . . . . 97 F H . 52038 1 393 . 1 . 1 97 97 PHE C C 13 175.478 0.2 . 1 . . . . . 97 F C . 52038 1 394 . 1 . 1 97 97 PHE CA C 13 57.416 0.2 . 1 . . . . . 97 F CA . 52038 1 395 . 1 . 1 97 97 PHE CB C 13 39.459 0.2 . 1 . . . . . 97 F CB . 52038 1 396 . 1 . 1 97 97 PHE N N 15 120.624 0.1 . 1 . . . . . 97 F N . 52038 1 397 . 1 . 1 98 98 LEU H H 1 8.149 0.1 . 1 . . . . . 98 L H . 52038 1 398 . 1 . 1 98 98 LEU C C 13 177.005 0.2 . 1 . . . . . 98 L C . 52038 1 399 . 1 . 1 98 98 LEU CA C 13 54.942 0.2 . 1 . . . . . 98 L CA . 52038 1 400 . 1 . 1 98 98 LEU CB C 13 42.448 0.2 . 1 . . . . . 98 L CB . 52038 1 401 . 1 . 1 98 98 LEU N N 15 123.925 0.1 . 1 . . . . . 98 L N . 52038 1 402 . 1 . 1 99 99 SER H H 1 8.201 0.1 . 1 . . . . . 99 S H . 52038 1 403 . 1 . 1 99 99 SER C C 13 174.069 0.2 . 1 . . . . . 99 S C . 52038 1 404 . 1 . 1 99 99 SER CA C 13 58.161 0.2 . 1 . . . . . 99 S CA . 52038 1 405 . 1 . 1 99 99 SER CB C 13 63.727 0.2 . 1 . . . . . 99 S CB . 52038 1 406 . 1 . 1 99 99 SER N N 15 116.758 0.1 . 1 . . . . . 99 S N . 52038 1 407 . 1 . 1 100 100 ALA H H 1 8.259 0.1 . 1 . . . . . 100 A H . 52038 1 408 . 1 . 1 100 100 ALA C C 13 177.149 0.2 . 1 . . . . . 100 A C . 52038 1 409 . 1 . 1 100 100 ALA CA C 13 52.208 0.2 . 1 . . . . . 100 A CA . 52038 1 410 . 1 . 1 100 100 ALA CB C 13 19.274 0.2 . 1 . . . . . 100 A CB . 52038 1 411 . 1 . 1 100 100 ALA N N 15 126.038 0.1 . 1 . . . . . 100 A N . 52038 1 412 . 1 . 1 101 101 ALA H H 1 8.166 0.1 . 1 . . . . . 101 A H . 52038 1 413 . 1 . 1 101 101 ALA C C 13 177.382 0.2 . 1 . . . . . 101 A C . 52038 1 414 . 1 . 1 101 101 ALA CA C 13 52.197 0.2 . 1 . . . . . 101 A CA . 52038 1 415 . 1 . 1 101 101 ALA CB C 13 19.183 0.2 . 1 . . . . . 101 A CB . 52038 1 416 . 1 . 1 101 101 ALA N N 15 123.391 0.1 . 1 . . . . . 101 A N . 52038 1 417 . 1 . 1 102 102 LYS H H 1 8.266 0.1 . 1 . . . . . 102 K H . 52038 1 418 . 1 . 1 102 102 LYS CA C 13 53.961 0.2 . 1 . . . . . 102 K CA . 52038 1 419 . 1 . 1 102 102 LYS N N 15 122.149 0.1 . 1 . . . . . 102 K N . 52038 1 420 . 1 . 1 103 103 PRO C C 13 176.645 0.2 . 1 . . . . . 103 P C . 52038 1 421 . 1 . 1 103 103 PRO CA C 13 62.915 0.2 . 1 . . . . . 103 P CA . 52038 1 422 . 1 . 1 103 103 PRO CB C 13 32.040 0.2 . 1 . . . . . 103 P CB . 52038 1 423 . 1 . 1 104 104 ALA H H 1 8.480 0.1 . 1 . . . . . 104 A H . 52038 1 424 . 1 . 1 104 104 ALA C C 13 178.401 0.2 . 1 . . . . . 104 A C . 52038 1 425 . 1 . 1 104 104 ALA CA C 13 52.615 0.2 . 1 . . . . . 104 A CA . 52038 1 426 . 1 . 1 104 104 ALA CB C 13 19.146 0.2 . 1 . . . . . 104 A CB . 52038 1 427 . 1 . 1 104 104 ALA N N 15 124.898 0.1 . 1 . . . . . 104 A N . 52038 1 428 . 1 . 1 105 105 GLY H H 1 8.355 0.1 . 1 . . . . . 105 G H . 52038 1 429 . 1 . 1 105 105 GLY C C 13 173.987 0.2 . 1 . . . . . 105 G C . 52038 1 430 . 1 . 1 105 105 GLY CA C 13 45.112 0.2 . 1 . . . . . 105 G CA . 52038 1 431 . 1 . 1 105 105 GLY N N 15 108.227 0.1 . 1 . . . . . 105 G N . 52038 1 432 . 1 . 1 106 106 ALA H H 1 8.194 0.1 . 1 . . . . . 106 A H . 52038 1 433 . 1 . 1 106 106 ALA C C 13 178.034 0.2 . 1 . . . . . 106 A C . 52038 1 434 . 1 . 1 106 106 ALA CA C 13 52.530 0.2 . 1 . . . . . 106 A CA . 52038 1 435 . 1 . 1 106 106 ALA CB C 13 19.245 0.2 . 1 . . . . . 106 A CB . 52038 1 436 . 1 . 1 106 106 ALA N N 15 123.908 0.1 . 1 . . . . . 106 A N . 52038 1 437 . 1 . 1 107 107 SER H H 1 8.372 0.1 . 1 . . . . . 107 S H . 52038 1 438 . 1 . 1 107 107 SER C C 13 175.085 0.2 . 1 . . . . . 107 S C . 52038 1 439 . 1 . 1 107 107 SER CA C 13 58.571 0.2 . 1 . . . . . 107 S CA . 52038 1 440 . 1 . 1 107 107 SER CB C 13 63.673 0.2 . 1 . . . . . 107 S CB . 52038 1 441 . 1 . 1 107 107 SER N N 15 115.209 0.1 . 1 . . . . . 107 S N . 52038 1 442 . 1 . 1 108 108 GLY H H 1 8.341 0.1 . 1 . . . . . 108 G H . 52038 1 443 . 1 . 1 108 108 GLY C C 13 173.793 0.2 . 1 . . . . . 108 G C . 52038 1 444 . 1 . 1 108 108 GLY CA C 13 45.226 0.2 . 1 . . . . . 108 G CA . 52038 1 445 . 1 . 1 108 108 GLY N N 15 110.618 0.1 . 1 . . . . . 108 G N . 52038 1 446 . 1 . 1 109 109 LEU H H 1 7.984 0.1 . 1 . . . . . 109 L H . 52038 1 447 . 1 . 1 109 109 LEU C C 13 176.800 0.2 . 1 . . . . . 109 L C . 52038 1 448 . 1 . 1 109 109 LEU CA C 13 54.620 0.2 . 1 . . . . . 109 L CA . 52038 1 449 . 1 . 1 109 109 LEU CB C 13 42.509 0.2 . 1 . . . . . 109 L CB . 52038 1 450 . 1 . 1 109 109 LEU N N 15 121.376 0.1 . 1 . . . . . 109 L N . 52038 1 451 . 1 . 1 110 110 ALA H H 1 8.253 0.1 . 1 . . . . . 110 A H . 52038 1 452 . 1 . 1 110 110 ALA CA C 13 50.417 0.2 . 1 . . . . . 110 A CA . 52038 1 453 . 1 . 1 110 110 ALA N N 15 126.502 0.1 . 1 . . . . . 110 A N . 52038 1 454 . 1 . 1 111 111 PRO C C 13 177.199 0.2 . 1 . . . . . 111 P C . 52038 1 455 . 1 . 1 111 111 PRO CA C 13 63.192 0.2 . 1 . . . . . 111 P CA . 52038 1 456 . 1 . 1 111 111 PRO CB C 13 32.120 0.2 . 1 . . . . . 111 P CB . 52038 1 457 . 1 . 1 112 112 ARG H H 1 8.444 0.1 . 1 . . . . . 112 R H . 52038 1 458 . 1 . 1 112 112 ARG C C 13 176.025 0.2 . 1 . . . . . 112 R C . 52038 1 459 . 1 . 1 112 112 ARG CB C 13 30.766 0.2 . 1 . . . . . 112 R CB . 52038 1 460 . 1 . 1 112 112 ARG N N 15 120.562 0.1 . 1 . . . . . 112 R N . 52038 1 461 . 1 . 1 113 113 ILE H H 1 8.246 0.1 . 1 . . . . . 113 I H . 52038 1 462 . 1 . 1 113 113 ILE C C 13 175.854 0.2 . 1 . . . . . 113 I C . 52038 1 463 . 1 . 1 113 113 ILE CA C 13 60.740 0.2 . 1 . . . . . 113 I CA . 52038 1 464 . 1 . 1 113 113 ILE CB C 13 38.653 0.2 . 1 . . . . . 113 I CB . 52038 1 465 . 1 . 1 113 113 ILE N N 15 123.499 0.1 . 1 . . . . . 113 I N . 52038 1 466 . 1 . 1 114 114 GLU H H 1 8.516 0.1 . 1 . . . . . 114 E H . 52038 1 467 . 1 . 1 114 114 GLU C C 13 175.889 0.2 . 1 . . . . . 114 E C . 52038 1 468 . 1 . 1 114 114 GLU CA C 13 55.952 0.2 . 1 . . . . . 114 E CA . 52038 1 469 . 1 . 1 114 114 GLU CB C 13 30.425 0.2 . 1 . . . . . 114 E CB . 52038 1 470 . 1 . 1 114 114 GLU N N 15 126.038 0.1 . 1 . . . . . 114 E N . 52038 1 471 . 1 . 1 115 115 ILE H H 1 8.313 0.1 . 1 . . . . . 115 I H . 52038 1 472 . 1 . 1 115 115 ILE C C 13 176.186 0.2 . 1 . . . . . 115 I C . 52038 1 473 . 1 . 1 115 115 ILE CA C 13 60.742 0.2 . 1 . . . . . 115 I CA . 52038 1 474 . 1 . 1 115 115 ILE CB C 13 38.614 0.2 . 1 . . . . . 115 I CB . 52038 1 475 . 1 . 1 115 115 ILE N N 15 123.284 0.1 . 1 . . . . . 115 I N . 52038 1 476 . 1 . 1 116 116 THR H H 1 8.336 0.1 . 1 . . . . . 116 T H . 52038 1 477 . 1 . 1 116 116 THR CA C 13 59.711 0.2 . 1 . . . . . 116 T CA . 52038 1 478 . 1 . 1 116 116 THR N N 15 121.941 0.1 . 1 . . . . . 116 T N . 52038 1 479 . 1 . 1 117 117 PRO C C 13 176.804 0.2 . 1 . . . . . 117 P C . 52038 1 480 . 1 . 1 117 117 PRO CA C 13 63.083 0.2 . 1 . . . . . 117 P CA . 52038 1 481 . 1 . 1 117 117 PRO CB C 13 32.138 0.2 . 1 . . . . . 117 P CB . 52038 1 482 . 1 . 1 118 118 SER H H 1 8.394 0.1 . 1 . . . . . 118 S H . 52038 1 483 . 1 . 1 118 118 SER C C 13 175.572 0.2 . 1 . . . . . 118 S C . 52038 1 484 . 1 . 1 118 118 SER CA C 13 58.308 0.2 . 1 . . . . . 118 S CA . 52038 1 485 . 1 . 1 118 118 SER N N 15 116.235 0.1 . 1 . . . . . 118 S N . 52038 1 486 . 1 . 1 119 119 HIS H H 1 8.302 0.1 . 1 . . . . . 119 H H . 52038 1 487 . 1 . 1 119 119 HIS C C 13 175.694 0.2 . 1 . . . . . 119 H C . 52038 1 488 . 1 . 1 119 119 HIS CA C 13 55.249 0.2 . 1 . . . . . 119 H CA . 52038 1 489 . 1 . 1 119 119 HIS CB C 13 29.677 0.2 . 1 . . . . . 119 H CB . 52038 1 490 . 1 . 1 119 119 HIS N N 15 122.537 0.1 . 1 . . . . . 119 H N . 52038 1 491 . 1 . 1 120 120 GLU H H 1 8.330 0.1 . 1 . . . . . 120 E H . 52038 1 492 . 1 . 1 120 120 GLU C C 13 176.181 0.2 . 1 . . . . . 120 E C . 52038 1 493 . 1 . 1 120 120 GLU CA C 13 59.740 0.2 . 1 . . . . . 120 E CA . 52038 1 494 . 1 . 1 120 120 GLU CB C 13 30.276 0.2 . 1 . . . . . 120 E CB . 52038 1 495 . 1 . 1 120 120 GLU N N 15 121.735 0.1 . 1 . . . . . 120 E N . 52038 1 496 . 1 . 1 121 121 LEU H H 1 8.275 0.1 . 1 . . . . . 121 L H . 52038 1 497 . 1 . 1 121 121 LEU C C 13 177.078 0.2 . 1 . . . . . 121 L C . 52038 1 498 . 1 . 1 121 121 LEU CA C 13 55.166 0.2 . 1 . . . . . 121 L CA . 52038 1 499 . 1 . 1 121 121 LEU CB C 13 42.091 0.2 . 1 . . . . . 121 L CB . 52038 1 500 . 1 . 1 121 121 LEU N N 15 123.542 0.1 . 1 . . . . . 121 L N . 52038 1 501 . 1 . 1 122 122 ILE H H 1 8.129 0.1 . 1 . . . . . 122 I H . 52038 1 502 . 1 . 1 122 122 ILE C C 13 176.074 0.2 . 1 . . . . . 122 I C . 52038 1 503 . 1 . 1 122 122 ILE CA C 13 60.876 0.2 . 1 . . . . . 122 I CA . 52038 1 504 . 1 . 1 122 122 ILE CB C 13 38.424 0.2 . 1 . . . . . 122 I CB . 52038 1 505 . 1 . 1 122 122 ILE N N 15 122.783 0.1 . 1 . . . . . 122 I N . 52038 1 506 . 1 . 1 123 123 GLN H H 1 8.409 0.1 . 1 . . . . . 123 Q H . 52038 1 507 . 1 . 1 123 123 GLN C C 13 175.295 0.2 . 1 . . . . . 123 Q C . 52038 1 508 . 1 . 1 123 123 GLN CA C 13 55.449 0.2 . 1 . . . . . 123 Q CA . 52038 1 509 . 1 . 1 123 123 GLN CB C 13 29.596 0.2 . 1 . . . . . 123 Q CB . 52038 1 510 . 1 . 1 123 123 GLN N N 15 125.080 0.1 . 1 . . . . . 123 Q N . 52038 1 511 . 1 . 1 124 124 ALA H H 1 8.347 0.1 . 1 . . . . . 124 A H . 52038 1 512 . 1 . 1 124 124 ALA C C 13 177.458 0.2 . 1 . . . . . 124 A C . 52038 1 513 . 1 . 1 124 124 ALA CA C 13 52.349 0.2 . 1 . . . . . 124 A CA . 52038 1 514 . 1 . 1 124 124 ALA CB C 13 19.221 0.2 . 1 . . . . . 124 A CB . 52038 1 515 . 1 . 1 124 124 ALA N N 15 126.333 0.1 . 1 . . . . . 124 A N . 52038 1 516 . 1 . 1 125 125 VAL H H 1 8.150 0.1 . 1 . . . . . 125 V H . 52038 1 517 . 1 . 1 125 125 VAL C C 13 176.292 0.2 . 1 . . . . . 125 V C . 52038 1 518 . 1 . 1 125 125 VAL CA C 13 62.082 0.2 . 1 . . . . . 125 V CA . 52038 1 519 . 1 . 1 125 125 VAL CB C 13 32.801 0.2 . 1 . . . . . 125 V CB . 52038 1 520 . 1 . 1 125 125 VAL N N 15 119.467 0.1 . 1 . . . . . 125 V N . 52038 1 521 . 1 . 1 126 126 GLY H H 1 8.274 0.1 . 1 . . . . . 126 G H . 52038 1 522 . 1 . 1 126 126 GLY CA C 13 44.499 0.2 . 1 . . . . . 126 G CA . 52038 1 523 . 1 . 1 126 126 GLY N N 15 112.730 0.1 . 1 . . . . . 126 G N . 52038 1 524 . 1 . 1 127 127 PRO C C 13 176.884 0.2 . 1 . . . . . 127 P C . 52038 1 525 . 1 . 1 127 127 PRO CA C 13 62.921 0.2 . 1 . . . . . 127 P CA . 52038 1 526 . 1 . 1 127 127 PRO CB C 13 32.121 0.2 . 1 . . . . . 127 P CB . 52038 1 527 . 1 . 1 128 128 LEU H H 1 8.280 0.1 . 1 . . . . . 128 L H . 52038 1 528 . 1 . 1 128 128 LEU C C 13 177.116 0.2 . 1 . . . . . 128 L C . 52038 1 529 . 1 . 1 128 128 LEU CA C 13 55.129 0.2 . 1 . . . . . 128 L CA . 52038 1 530 . 1 . 1 128 128 LEU CB C 13 42.230 0.2 . 1 . . . . . 128 L CB . 52038 1 531 . 1 . 1 128 128 LEU N N 15 122.126 0.1 . 1 . . . . . 128 L N . 52038 1 532 . 1 . 1 129 129 ARG H H 1 8.285 0.1 . 1 . . . . . 129 R H . 52038 1 533 . 1 . 1 129 129 ARG C C 13 175.078 0.2 . 1 . . . . . 129 R C . 52038 1 534 . 1 . 1 129 129 ARG CA C 13 55.703 0.2 . 1 . . . . . 129 R CA . 52038 1 535 . 1 . 1 129 129 ARG CB C 13 30.633 0.2 . 1 . . . . . 129 R CB . 52038 1 536 . 1 . 1 129 129 ARG N N 15 122.914 0.1 . 1 . . . . . 129 R N . 52038 1 537 . 1 . 1 130 130 MET H H 1 7.996 0.1 . 1 . . . . . 130 M H . 52038 1 538 . 1 . 1 130 130 MET CA C 13 56.823 0.2 . 1 . . . . . 130 M CA . 52038 1 539 . 1 . 1 130 130 MET N N 15 127.371 0.1 . 1 . . . . . 130 M N . 52038 1 stop_ save_