data_50511 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50511 _Entry.Title ; Backbone chemical shift assignments of the p53 1-95 (S6A and S46A) peptide with phosphorylation of T55 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-13 _Entry.Accession_date 2020-10-13 _Entry.Last_release_date 2020-10-13 _Entry.Original_release_date 2020-10-13 _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 . _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 Xun Sun . . . 0000-0002-8079-5530 50511 2 H. Dyson . Jane . 0000-0001-6855-3398 50511 3 Peter Wright . E. . 0000-0002-1368-0223 50511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 263 50511 '15N chemical shifts' 69 50511 '1H chemical shifts' 69 50511 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 . . 2025-06-04 . original BMRB . 50511 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50510 'p53 1-95 (S6A and S46A) peptide' 50511 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50511 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33443163 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A phosphorylation-dependent switch in the disordered p53 transactivation domain regulates DNA binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 118 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2021456118 _Citation.Page_last e2021456118 _Citation.Year 2021 _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 Xun Sun . . . . 50511 1 2 H. Dyson . Jane . . 50511 1 3 Peter Wright . E. . . 50511 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID auto-inhibition 50511 1 'intramolecular interaction' 50511 1 'intrinsically disordered protein' 50511 1 'p53 regulation' 50511 1 'posttranslational modification' 50511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50511 _Assembly.ID 1 _Assembly.Name 'p53 NTAD-PRD' _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 yes _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 'phosphorylated T55, p53 NTAD-PRD' 1 $entity_1 . . yes native no no . . . 50511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50511 _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 ; MEEPQADPSVEPPLSQETFS DLWKLLPENNVLSPLPSQAM DDLMLAPDDIEQWFXEDPGP DEAPRMPEAAPPVAPAPAAP TPAAPAPAPSWPLSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 50511 1 2 . GLU . 50511 1 3 . GLU . 50511 1 4 . PRO . 50511 1 5 . GLN . 50511 1 6 . ALA . 50511 1 7 . ASP . 50511 1 8 . PRO . 50511 1 9 . SER . 50511 1 10 . VAL . 50511 1 11 . GLU . 50511 1 12 . PRO . 50511 1 13 . PRO . 50511 1 14 . LEU . 50511 1 15 . SER . 50511 1 16 . GLN . 50511 1 17 . GLU . 50511 1 18 . THR . 50511 1 19 . PHE . 50511 1 20 . SER . 50511 1 21 . ASP . 50511 1 22 . LEU . 50511 1 23 . TRP . 50511 1 24 . LYS . 50511 1 25 . LEU . 50511 1 26 . LEU . 50511 1 27 . PRO . 50511 1 28 . GLU . 50511 1 29 . ASN . 50511 1 30 . ASN . 50511 1 31 . VAL . 50511 1 32 . LEU . 50511 1 33 . SER . 50511 1 34 . PRO . 50511 1 35 . LEU . 50511 1 36 . PRO . 50511 1 37 . SER . 50511 1 38 . GLN . 50511 1 39 . ALA . 50511 1 40 . MET . 50511 1 41 . ASP . 50511 1 42 . ASP . 50511 1 43 . LEU . 50511 1 44 . MET . 50511 1 45 . LEU . 50511 1 46 . ALA . 50511 1 47 . PRO . 50511 1 48 . ASP . 50511 1 49 . ASP . 50511 1 50 . ILE . 50511 1 51 . GLU . 50511 1 52 . GLN . 50511 1 53 . TRP . 50511 1 54 . PHE . 50511 1 55 . TPO . 50511 1 56 . GLU . 50511 1 57 . ASP . 50511 1 58 . PRO . 50511 1 59 . GLY . 50511 1 60 . PRO . 50511 1 61 . ASP . 50511 1 62 . GLU . 50511 1 63 . ALA . 50511 1 64 . PRO . 50511 1 65 . ARG . 50511 1 66 . MET . 50511 1 67 . PRO . 50511 1 68 . GLU . 50511 1 69 . ALA . 50511 1 70 . ALA . 50511 1 71 . PRO . 50511 1 72 . PRO . 50511 1 73 . VAL . 50511 1 74 . ALA . 50511 1 75 . PRO . 50511 1 76 . ALA . 50511 1 77 . PRO . 50511 1 78 . ALA . 50511 1 79 . ALA . 50511 1 80 . PRO . 50511 1 81 . THR . 50511 1 82 . PRO . 50511 1 83 . ALA . 50511 1 84 . ALA . 50511 1 85 . PRO . 50511 1 86 . ALA . 50511 1 87 . PRO . 50511 1 88 . ALA . 50511 1 89 . PRO . 50511 1 90 . SER . 50511 1 91 . TRP . 50511 1 92 . PRO . 50511 1 93 . LEU . 50511 1 94 . SER . 50511 1 95 . SER . 50511 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 50511 1 . GLU 2 2 50511 1 . GLU 3 3 50511 1 . PRO 4 4 50511 1 . GLN 5 5 50511 1 . ALA 6 6 50511 1 . ASP 7 7 50511 1 . PRO 8 8 50511 1 . SER 9 9 50511 1 . VAL 10 10 50511 1 . GLU 11 11 50511 1 . PRO 12 12 50511 1 . PRO 13 13 50511 1 . LEU 14 14 50511 1 . SER 15 15 50511 1 . GLN 16 16 50511 1 . GLU 17 17 50511 1 . THR 18 18 50511 1 . PHE 19 19 50511 1 . SER 20 20 50511 1 . ASP 21 21 50511 1 . LEU 22 22 50511 1 . TRP 23 23 50511 1 . LYS 24 24 50511 1 . LEU 25 25 50511 1 . LEU 26 26 50511 1 . PRO 27 27 50511 1 . GLU 28 28 50511 1 . ASN 29 29 50511 1 . ASN 30 30 50511 1 . VAL 31 31 50511 1 . LEU 32 32 50511 1 . SER 33 33 50511 1 . PRO 34 34 50511 1 . LEU 35 35 50511 1 . PRO 36 36 50511 1 . SER 37 37 50511 1 . GLN 38 38 50511 1 . ALA 39 39 50511 1 . MET 40 40 50511 1 . ASP 41 41 50511 1 . ASP 42 42 50511 1 . LEU 43 43 50511 1 . MET 44 44 50511 1 . LEU 45 45 50511 1 . ALA 46 46 50511 1 . PRO 47 47 50511 1 . ASP 48 48 50511 1 . ASP 49 49 50511 1 . ILE 50 50 50511 1 . GLU 51 51 50511 1 . GLN 52 52 50511 1 . TRP 53 53 50511 1 . PHE 54 54 50511 1 . TPO 55 55 50511 1 . GLU 56 56 50511 1 . ASP 57 57 50511 1 . PRO 58 58 50511 1 . GLY 59 59 50511 1 . PRO 60 60 50511 1 . ASP 61 61 50511 1 . GLU 62 62 50511 1 . ALA 63 63 50511 1 . PRO 64 64 50511 1 . ARG 65 65 50511 1 . MET 66 66 50511 1 . PRO 67 67 50511 1 . GLU 68 68 50511 1 . ALA 69 69 50511 1 . ALA 70 70 50511 1 . PRO 71 71 50511 1 . PRO 72 72 50511 1 . VAL 73 73 50511 1 . ALA 74 74 50511 1 . PRO 75 75 50511 1 . ALA 76 76 50511 1 . PRO 77 77 50511 1 . ALA 78 78 50511 1 . ALA 79 79 50511 1 . PRO 80 80 50511 1 . THR 81 81 50511 1 . PRO 82 82 50511 1 . ALA 83 83 50511 1 . ALA 84 84 50511 1 . PRO 85 85 50511 1 . ALA 86 86 50511 1 . PRO 87 87 50511 1 . ALA 88 88 50511 1 . PRO 89 89 50511 1 . SER 90 90 50511 1 . TRP 91 91 50511 1 . PRO 92 92 50511 1 . LEU 93 93 50511 1 . SER 94 94 50511 1 . SER 95 95 50511 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 50511 _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 . . . . . . . . . . . p53 . 50511 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 50511 _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 . . . plasmid . . pET . . . 50511 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 50511 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-06-19 _Chem_comp.Modified_date 2020-06-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50511 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50511 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50511 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 50511 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 50511 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 50511 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 50511 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50511 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 50511 TPO 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 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 50511 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 50511 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 50511 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 50511 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 50511 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 50511 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 50511 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 50511 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 50511 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 50511 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 50511 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 50511 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 50511 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 50511 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 50511 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 50511 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 50511 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 50511 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 50511 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 50511 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 50511 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 50511 TPO 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 no N 1 . 50511 TPO 2 . SING N H no N 2 . 50511 TPO 3 . SING N H2 no N 3 . 50511 TPO 4 . SING CA CB no N 4 . 50511 TPO 5 . SING CA C no N 5 . 50511 TPO 6 . SING CA HA no N 6 . 50511 TPO 7 . SING CB CG2 no N 7 . 50511 TPO 8 . SING CB OG1 no N 8 . 50511 TPO 9 . SING CB HB no N 9 . 50511 TPO 10 . SING CG2 HG21 no N 10 . 50511 TPO 11 . SING CG2 HG22 no N 11 . 50511 TPO 12 . SING CG2 HG23 no N 12 . 50511 TPO 13 . SING OG1 P no N 13 . 50511 TPO 14 . DOUB P O1P no N 14 . 50511 TPO 15 . SING P O2P no N 15 . 50511 TPO 16 . SING P O3P no N 16 . 50511 TPO 17 . SING O2P HOP2 no N 17 . 50511 TPO 18 . SING O3P HOP3 no N 18 . 50511 TPO 19 . DOUB C O no N 19 . 50511 TPO 20 . SING C OXT no N 20 . 50511 TPO 21 . SING OXT HXT no N 21 . 50511 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50511 _Sample.ID 1 _Sample.Name p53_1-95_S6A-S46A_pT55 _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 'p53 1-95 S6A-S46A pT55' '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 50511 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50511 1 3 TRIS/HCl 'natural abundance' . . . . . . 20 . . mM . . . . 50511 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50511 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 50511 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'room temperature NMR 700 MHz' _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' 170 . mM 50511 1 pH 7.0 . pH 50511 1 pressure 1 . atm 50511 1 temperature 298 . K 50511 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50511 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50511 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50511 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50511 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50511 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50511 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 50511 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50511 _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 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50511 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50511 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50511 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50511 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 50511 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water_298K _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 protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 50511 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 50511 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 50511 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 50511 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pT55-1-95-S6A-S46A _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 50511 1 2 '3D CBCA(CO)NH' . . . 50511 1 3 '3D HNCO' . . . 50511 1 4 '3D HN(CA)CO' . . . 50511 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50511 1 2 $software_2 . . 50511 1 3 $software_3 . . 50511 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 2 2 GLU C C 13 176.1 0.1 . 1 . . . . . 2 GLU C . 50511 1 2 . 1 . 1 2 2 GLU CA C 13 56.3 0.1 . 1 . . . . . 2 GLU CA . 50511 1 3 . 1 . 1 2 2 GLU CB C 13 30.4 0.1 . 1 . . . . . 2 GLU CB . 50511 1 4 . 1 . 1 3 3 GLU H H 1 8.37 0.01 . 1 . . . . . 3 GLU H . 50511 1 5 . 1 . 1 3 3 GLU C C 13 174.4 0.1 . 1 . . . . . 3 GLU C . 50511 1 6 . 1 . 1 3 3 GLU CA C 13 54.3 0.1 . 1 . . . . . 3 GLU CA . 50511 1 7 . 1 . 1 3 3 GLU CB C 13 29.8 0.1 . 1 . . . . . 3 GLU CB . 50511 1 8 . 1 . 1 3 3 GLU N N 15 123.46 0.05 . 1 . . . . . 3 GLU N . 50511 1 9 . 1 . 1 4 4 PRO C C 13 176.8 0.1 . 1 . . . . . 4 PRO C . 50511 1 10 . 1 . 1 4 4 PRO CA C 13 63.1 0.1 . 1 . . . . . 4 PRO CA . 50511 1 11 . 1 . 1 4 4 PRO CB C 13 32.1 0.1 . 1 . . . . . 4 PRO CB . 50511 1 12 . 1 . 1 5 5 GLN H H 1 8.49 0.01 . 1 . . . . . 5 GLN H . 50511 1 13 . 1 . 1 5 5 GLN C C 13 175.6 0.1 . 1 . . . . . 5 GLN C . 50511 1 14 . 1 . 1 5 5 GLN CA C 13 55.4 0.1 . 1 . . . . . 5 GLN CA . 50511 1 15 . 1 . 1 5 5 GLN CB C 13 29.7 0.1 . 1 . . . . . 5 GLN CB . 50511 1 16 . 1 . 1 5 5 GLN N N 15 120.93 0.05 . 1 . . . . . 5 GLN N . 50511 1 17 . 1 . 1 6 6 ALA H H 1 8.36 0.01 . 1 . . . . . 6 ALA H . 50511 1 18 . 1 . 1 6 6 ALA C C 13 177.1 0.1 . 1 . . . . . 6 ALA C . 50511 1 19 . 1 . 1 6 6 ALA CA C 13 52.2 0.1 . 1 . . . . . 6 ALA CA . 50511 1 20 . 1 . 1 6 6 ALA CB C 13 19.4 0.1 . 1 . . . . . 6 ALA CB . 50511 1 21 . 1 . 1 6 6 ALA N N 15 126.07 0.05 . 1 . . . . . 6 ALA N . 50511 1 22 . 1 . 1 7 7 ASP H H 1 8.38 0.01 . 1 . . . . . 7 ASP H . 50511 1 23 . 1 . 1 7 7 ASP C C 13 174.8 0.1 . 1 . . . . . 7 ASP C . 50511 1 24 . 1 . 1 7 7 ASP CA C 13 52.2 0.1 . 1 . . . . . 7 ASP CA . 50511 1 25 . 1 . 1 7 7 ASP CB C 13 41.2 0.1 . 1 . . . . . 7 ASP CB . 50511 1 26 . 1 . 1 7 7 ASP N N 15 121.57 0.05 . 1 . . . . . 7 ASP N . 50511 1 27 . 1 . 1 8 8 PRO C C 13 177.1 0.1 . 1 . . . . . 8 PRO C . 50511 1 28 . 1 . 1 8 8 PRO CA C 13 63.4 0.1 . 1 . . . . . 8 PRO CA . 50511 1 29 . 1 . 1 8 8 PRO CB C 13 32.1 0.1 . 1 . . . . . 8 PRO CB . 50511 1 30 . 1 . 1 9 9 SER H H 1 8.51 0.01 . 1 . . . . . 9 SER H . 50511 1 31 . 1 . 1 9 9 SER C C 13 174.5 0.1 . 1 . . . . . 9 SER C . 50511 1 32 . 1 . 1 9 9 SER CA C 13 59.0 0.1 . 1 . . . . . 9 SER CA . 50511 1 33 . 1 . 1 9 9 SER CB C 13 63.9 0.1 . 1 . . . . . 9 SER CB . 50511 1 34 . 1 . 1 9 9 SER N N 15 116.00 0.05 . 1 . . . . . 9 SER N . 50511 1 35 . 1 . 1 10 10 VAL H H 1 7.86 0.01 . 1 . . . . . 10 VAL H . 50511 1 36 . 1 . 1 10 10 VAL C C 13 175.8 0.1 . 1 . . . . . 10 VAL C . 50511 1 37 . 1 . 1 10 10 VAL CA C 13 61.9 0.1 . 1 . . . . . 10 VAL CA . 50511 1 38 . 1 . 1 10 10 VAL CB C 13 32.9 0.1 . 1 . . . . . 10 VAL CB . 50511 1 39 . 1 . 1 10 10 VAL N N 15 121.12 0.05 . 1 . . . . . 10 VAL N . 50511 1 40 . 1 . 1 11 11 GLU H H 1 8.34 0.01 . 1 . . . . . 11 GLU H . 50511 1 41 . 1 . 1 11 11 GLU C C 13 173.9 0.1 . 1 . . . . . 11 GLU C . 50511 1 42 . 1 . 1 11 11 GLU CA C 13 54.3 0.1 . 1 . . . . . 11 GLU CA . 50511 1 43 . 1 . 1 11 11 GLU CB C 13 29.8 0.1 . 1 . . . . . 11 GLU CB . 50511 1 44 . 1 . 1 11 11 GLU N N 15 126.13 0.05 . 1 . . . . . 11 GLU N . 50511 1 45 . 1 . 1 13 13 PRO C C 13 176.9 0.1 . 1 . . . . . 13 PRO C . 50511 1 46 . 1 . 1 13 13 PRO CA C 13 62.7 0.1 . 1 . . . . . 13 PRO CA . 50511 1 47 . 1 . 1 13 13 PRO CB C 13 31.9 0.1 . 1 . . . . . 13 PRO CB . 50511 1 48 . 1 . 1 14 14 LEU H H 1 8.33 0.01 . 1 . . . . . 14 LEU H . 50511 1 49 . 1 . 1 14 14 LEU C C 13 177.6 0.1 . 1 . . . . . 14 LEU C . 50511 1 50 . 1 . 1 14 14 LEU CA C 13 55.4 0.1 . 1 . . . . . 14 LEU CA . 50511 1 51 . 1 . 1 14 14 LEU CB C 13 42.4 0.1 . 1 . . . . . 14 LEU CB . 50511 1 52 . 1 . 1 14 14 LEU N N 15 122.39 0.05 . 1 . . . . . 14 LEU N . 50511 1 53 . 1 . 1 15 15 SER H H 1 8.31 0.01 . 1 . . . . . 15 SER H . 50511 1 54 . 1 . 1 15 15 SER C C 13 174.6 0.1 . 1 . . . . . 15 SER C . 50511 1 55 . 1 . 1 15 15 SER CA C 13 58.1 0.1 . 1 . . . . . 15 SER CA . 50511 1 56 . 1 . 1 15 15 SER CB C 13 63.9 0.1 . 1 . . . . . 15 SER CB . 50511 1 57 . 1 . 1 15 15 SER N N 15 116.63 0.05 . 1 . . . . . 15 SER N . 50511 1 58 . 1 . 1 16 16 GLN H H 1 8.48 0.01 . 1 . . . . . 16 GLN H . 50511 1 59 . 1 . 1 16 16 GLN C C 13 176.0 0.1 . 1 . . . . . 16 GLN C . 50511 1 60 . 1 . 1 16 16 GLN CA C 13 56.0 0.1 . 1 . . . . . 16 GLN CA . 50511 1 61 . 1 . 1 16 16 GLN CB C 13 29.5 0.1 . 1 . . . . . 16 GLN CB . 50511 1 62 . 1 . 1 16 16 GLN N N 15 122.45 0.05 . 1 . . . . . 16 GLN N . 50511 1 63 . 1 . 1 17 17 GLU H H 1 8.45 0.01 . 1 . . . . . 17 GLU H . 50511 1 64 . 1 . 1 17 17 GLU C C 13 176.6 0.1 . 1 . . . . . 17 GLU C . 50511 1 65 . 1 . 1 17 17 GLU CA C 13 56.9 0.1 . 1 . . . . . 17 GLU CA . 50511 1 66 . 1 . 1 17 17 GLU CB C 13 30.2 0.1 . 1 . . . . . 17 GLU CB . 50511 1 67 . 1 . 1 17 17 GLU N N 15 121.90 0.05 . 1 . . . . . 17 GLU N . 50511 1 68 . 1 . 1 18 18 THR H H 1 8.09 0.01 . 1 . . . . . 18 THR H . 50511 1 69 . 1 . 1 18 18 THR C C 13 174.4 0.1 . 1 . . . . . 18 THR C . 50511 1 70 . 1 . 1 18 18 THR CA C 13 62.0 0.1 . 1 . . . . . 18 THR CA . 50511 1 71 . 1 . 1 18 18 THR CB C 13 69.9 0.1 . 1 . . . . . 18 THR CB . 50511 1 72 . 1 . 1 18 18 THR N N 15 114.86 0.05 . 1 . . . . . 18 THR N . 50511 1 73 . 1 . 1 19 19 PHE H H 1 8.22 0.01 . 1 . . . . . 19 PHE H . 50511 1 74 . 1 . 1 19 19 PHE C C 13 175.9 0.1 . 1 . . . . . 19 PHE C . 50511 1 75 . 1 . 1 19 19 PHE CA C 13 58.0 0.1 . 1 . . . . . 19 PHE CA . 50511 1 76 . 1 . 1 19 19 PHE CB C 13 39.4 0.1 . 1 . . . . . 19 PHE CB . 50511 1 77 . 1 . 1 19 19 PHE N N 15 122.26 0.05 . 1 . . . . . 19 PHE N . 50511 1 78 . 1 . 1 20 20 SER H H 1 8.09 0.01 . 1 . . . . . 20 SER H . 50511 1 79 . 1 . 1 20 20 SER C C 13 174.4 0.1 . 1 . . . . . 20 SER C . 50511 1 80 . 1 . 1 20 20 SER CA C 13 58.6 0.1 . 1 . . . . . 20 SER CA . 50511 1 81 . 1 . 1 20 20 SER CB C 13 63.9 0.1 . 1 . . . . . 20 SER CB . 50511 1 82 . 1 . 1 20 20 SER N N 15 116.71 0.05 . 1 . . . . . 20 SER N . 50511 1 83 . 1 . 1 21 21 ASP H H 1 8.28 0.01 . 1 . . . . . 21 ASP H . 50511 1 84 . 1 . 1 21 21 ASP C C 13 176.8 0.1 . 1 . . . . . 21 ASP C . 50511 1 85 . 1 . 1 21 21 ASP CA C 13 55.0 0.1 . 1 . . . . . 21 ASP CA . 50511 1 86 . 1 . 1 21 21 ASP CB C 13 40.8 0.1 . 1 . . . . . 21 ASP CB . 50511 1 87 . 1 . 1 21 21 ASP N N 15 122.27 0.05 . 1 . . . . . 21 ASP N . 50511 1 88 . 1 . 1 22 22 LEU H H 1 7.93 0.01 . 1 . . . . . 22 LEU H . 50511 1 89 . 1 . 1 22 22 LEU C C 13 178.0 0.1 . 1 . . . . . 22 LEU C . 50511 1 90 . 1 . 1 22 22 LEU CA C 13 56.5 0.1 . 1 . . . . . 22 LEU CA . 50511 1 91 . 1 . 1 22 22 LEU CB C 13 41.8 0.1 . 1 . . . . . 22 LEU CB . 50511 1 92 . 1 . 1 22 22 LEU N N 15 121.10 0.05 . 1 . . . . . 22 LEU N . 50511 1 93 . 1 . 1 23 23 TRP H H 1 7.84 0.01 . 1 . . . . . 23 TRP H . 50511 1 94 . 1 . 1 23 23 TRP C C 13 176.7 0.1 . 1 . . . . . 23 TRP C . 50511 1 95 . 1 . 1 23 23 TRP CA C 13 57.7 0.1 . 1 . . . . . 23 TRP CA . 50511 1 96 . 1 . 1 23 23 TRP CB C 13 28.9 0.1 . 1 . . . . . 23 TRP CB . 50511 1 97 . 1 . 1 23 23 TRP N N 15 119.36 0.05 . 1 . . . . . 23 TRP N . 50511 1 98 . 1 . 1 24 24 LYS H H 1 7.57 0.01 . 1 . . . . . 24 LYS H . 50511 1 99 . 1 . 1 24 24 LYS C C 13 176.1 0.1 . 1 . . . . . 24 LYS C . 50511 1 100 . 1 . 1 24 24 LYS CA C 13 56.9 0.1 . 1 . . . . . 24 LYS CA . 50511 1 101 . 1 . 1 24 24 LYS CB C 13 32.9 0.1 . 1 . . . . . 24 LYS CB . 50511 1 102 . 1 . 1 24 24 LYS N N 15 120.51 0.05 . 1 . . . . . 24 LYS N . 50511 1 103 . 1 . 1 25 25 LEU H H 1 7.82 0.01 . 1 . . . . . 25 LEU H . 50511 1 104 . 1 . 1 25 25 LEU C C 13 177.0 0.1 . 1 . . . . . 25 LEU C . 50511 1 105 . 1 . 1 25 25 LEU CA C 13 54.9 0.1 . 1 . . . . . 25 LEU CA . 50511 1 106 . 1 . 1 25 25 LEU CB C 13 42.3 0.1 . 1 . . . . . 25 LEU CB . 50511 1 107 . 1 . 1 25 25 LEU N N 15 120.78 0.05 . 1 . . . . . 25 LEU N . 50511 1 108 . 1 . 1 26 26 LEU H H 1 7.91 0.01 . 1 . . . . . 26 LEU H . 50511 1 109 . 1 . 1 26 26 LEU C C 13 175.5 0.1 . 1 . . . . . 26 LEU C . 50511 1 110 . 1 . 1 26 26 LEU CA C 13 53.1 0.1 . 1 . . . . . 26 LEU CA . 50511 1 111 . 1 . 1 26 26 LEU CB C 13 41.6 0.1 . 1 . . . . . 26 LEU CB . 50511 1 112 . 1 . 1 26 26 LEU N N 15 123.69 0.05 . 1 . . . . . 26 LEU N . 50511 1 113 . 1 . 1 27 27 PRO C C 13 177.4 0.1 . 1 . . . . . 27 PRO C . 50511 1 114 . 1 . 1 27 27 PRO CA C 13 63.6 0.1 . 1 . . . . . 27 PRO CA . 50511 1 115 . 1 . 1 27 27 PRO CB C 13 31.9 0.1 . 1 . . . . . 27 PRO CB . 50511 1 116 . 1 . 1 28 28 GLU H H 1 8.69 0.01 . 1 . . . . . 28 GLU H . 50511 1 117 . 1 . 1 28 28 GLU C C 13 176.3 0.1 . 1 . . . . . 28 GLU C . 50511 1 118 . 1 . 1 28 28 GLU CA C 13 57.2 0.1 . 1 . . . . . 28 GLU CA . 50511 1 119 . 1 . 1 28 28 GLU CB C 13 29.9 0.1 . 1 . . . . . 28 GLU CB . 50511 1 120 . 1 . 1 28 28 GLU N N 15 119.78 0.05 . 1 . . . . . 28 GLU N . 50511 1 121 . 1 . 1 29 29 ASN H H 1 8.27 0.01 . 1 . . . . . 29 ASN H . 50511 1 122 . 1 . 1 29 29 ASN C C 13 174.7 0.1 . 1 . . . . . 29 ASN C . 50511 1 123 . 1 . 1 29 29 ASN CA C 13 53.2 0.1 . 1 . . . . . 29 ASN CA . 50511 1 124 . 1 . 1 29 29 ASN CB C 13 38.9 0.1 . 1 . . . . . 29 ASN CB . 50511 1 125 . 1 . 1 29 29 ASN N N 15 118.82 0.05 . 1 . . . . . 29 ASN N . 50511 1 126 . 1 . 1 30 30 ASN H H 1 8.28 0.01 . 1 . . . . . 30 ASN H . 50511 1 127 . 1 . 1 30 30 ASN C C 13 174.9 0.1 . 1 . . . . . 30 ASN C . 50511 1 128 . 1 . 1 30 30 ASN CA C 13 53.2 0.1 . 1 . . . . . 30 ASN CA . 50511 1 129 . 1 . 1 30 30 ASN CB C 13 39.1 0.1 . 1 . . . . . 30 ASN CB . 50511 1 130 . 1 . 1 30 30 ASN N N 15 119.53 0.05 . 1 . . . . . 30 ASN N . 50511 1 131 . 1 . 1 31 31 VAL H H 1 8.02 0.01 . 1 . . . . . 31 VAL H . 50511 1 132 . 1 . 1 31 31 VAL C C 13 176.0 0.1 . 1 . . . . . 31 VAL C . 50511 1 133 . 1 . 1 31 31 VAL CA C 13 62.5 0.1 . 1 . . . . . 31 VAL CA . 50511 1 134 . 1 . 1 31 31 VAL CB C 13 32.6 0.1 . 1 . . . . . 31 VAL CB . 50511 1 135 . 1 . 1 31 31 VAL N N 15 120.16 0.05 . 1 . . . . . 31 VAL N . 50511 1 136 . 1 . 1 32 32 LEU H H 1 8.28 0.01 . 1 . . . . . 32 LEU H . 50511 1 137 . 1 . 1 32 32 LEU C C 13 177.0 0.1 . 1 . . . . . 32 LEU C . 50511 1 138 . 1 . 1 32 32 LEU CA C 13 54.9 0.1 . 1 . . . . . 32 LEU CA . 50511 1 139 . 1 . 1 32 32 LEU CB C 13 42.4 0.1 . 1 . . . . . 32 LEU CB . 50511 1 140 . 1 . 1 32 32 LEU N N 15 125.52 0.05 . 1 . . . . . 32 LEU N . 50511 1 141 . 1 . 1 33 33 SER H H 1 8.21 0.01 . 1 . . . . . 33 SER H . 50511 1 142 . 1 . 1 33 33 SER C C 13 172.4 0.1 . 1 . . . . . 33 SER C . 50511 1 143 . 1 . 1 33 33 SER CA C 13 56.3 0.1 . 1 . . . . . 33 SER CA . 50511 1 144 . 1 . 1 33 33 SER CB C 13 63.4 0.1 . 1 . . . . . 33 SER CB . 50511 1 145 . 1 . 1 33 33 SER N N 15 118.05 0.05 . 1 . . . . . 33 SER N . 50511 1 146 . 1 . 1 34 34 PRO C C 13 176.7 0.1 . 1 . . . . . 34 PRO C . 50511 1 147 . 1 . 1 34 34 PRO CA C 13 63.0 0.1 . 1 . . . . . 34 PRO CA . 50511 1 148 . 1 . 1 34 34 PRO CB C 13 32.0 0.1 . 1 . . . . . 34 PRO CB . 50511 1 149 . 1 . 1 35 35 LEU H H 1 8.29 0.01 . 1 . . . . . 35 LEU H . 50511 1 150 . 1 . 1 35 35 LEU C C 13 175.5 0.1 . 1 . . . . . 35 LEU C . 50511 1 151 . 1 . 1 35 35 LEU CA C 13 53.2 0.1 . 1 . . . . . 35 LEU CA . 50511 1 152 . 1 . 1 35 35 LEU CB C 13 41.7 0.1 . 1 . . . . . 35 LEU CB . 50511 1 153 . 1 . 1 35 35 LEU N N 15 123.71 0.05 . 1 . . . . . 35 LEU N . 50511 1 154 . 1 . 1 36 36 PRO C C 13 177.0 0.1 . 1 . . . . . 36 PRO C . 50511 1 155 . 1 . 1 36 36 PRO CA C 13 63.2 0.1 . 1 . . . . . 36 PRO CA . 50511 1 156 . 1 . 1 36 36 PRO CB C 13 32.0 0.1 . 1 . . . . . 36 PRO CB . 50511 1 157 . 1 . 1 37 37 SER H H 1 8.32 0.01 . 1 . . . . . 37 SER H . 50511 1 158 . 1 . 1 37 37 SER C C 13 174.7 0.1 . 1 . . . . . 37 SER C . 50511 1 159 . 1 . 1 37 37 SER CA C 13 58.5 0.1 . 1 . . . . . 37 SER CA . 50511 1 160 . 1 . 1 37 37 SER CB C 13 63.9 0.1 . 1 . . . . . 37 SER CB . 50511 1 161 . 1 . 1 37 37 SER N N 15 115.65 0.05 . 1 . . . . . 37 SER N . 50511 1 162 . 1 . 1 38 38 GLN H H 1 8.36 0.01 . 1 . . . . . 38 GLN H . 50511 1 163 . 1 . 1 38 38 GLN C C 13 175.6 0.1 . 1 . . . . . 38 GLN C . 50511 1 164 . 1 . 1 38 38 GLN CA C 13 55.9 0.1 . 1 . . . . . 38 GLN CA . 50511 1 165 . 1 . 1 38 38 GLN CB C 13 29.6 0.1 . 1 . . . . . 38 GLN CB . 50511 1 166 . 1 . 1 38 38 GLN N N 15 122.20 0.05 . 1 . . . . . 38 GLN N . 50511 1 167 . 1 . 1 39 39 ALA H H 1 8.30 0.01 . 1 . . . . . 39 ALA H . 50511 1 168 . 1 . 1 39 39 ALA C C 13 177.8 0.1 . 1 . . . . . 39 ALA C . 50511 1 169 . 1 . 1 39 39 ALA CA C 13 52.7 0.1 . 1 . . . . . 39 ALA CA . 50511 1 170 . 1 . 1 39 39 ALA CB C 13 19.3 0.1 . 1 . . . . . 39 ALA CB . 50511 1 171 . 1 . 1 39 39 ALA N N 15 125.19 0.05 . 1 . . . . . 39 ALA N . 50511 1 172 . 1 . 1 40 40 MET H H 1 8.32 0.01 . 1 . . . . . 40 MET H . 50511 1 173 . 1 . 1 40 40 MET C C 13 176.2 0.1 . 1 . . . . . 40 MET C . 50511 1 174 . 1 . 1 40 40 MET CA C 13 55.6 0.1 . 1 . . . . . 40 MET CA . 50511 1 175 . 1 . 1 40 40 MET CB C 13 32.9 0.1 . 1 . . . . . 40 MET CB . 50511 1 176 . 1 . 1 40 40 MET N N 15 119.52 0.05 . 1 . . . . . 40 MET N . 50511 1 177 . 1 . 1 41 41 ASP H H 1 8.24 0.01 . 1 . . . . . 41 ASP H . 50511 1 178 . 1 . 1 41 41 ASP C C 13 176.1 0.1 . 1 . . . . . 41 ASP C . 50511 1 179 . 1 . 1 41 41 ASP CA C 13 54.7 0.1 . 1 . . . . . 41 ASP CA . 50511 1 180 . 1 . 1 41 41 ASP CB C 13 41.2 0.1 . 1 . . . . . 41 ASP CB . 50511 1 181 . 1 . 1 41 41 ASP N N 15 121.04 0.05 . 1 . . . . . 41 ASP N . 50511 1 182 . 1 . 1 42 42 ASP H H 1 8.23 0.01 . 1 . . . . . 42 ASP H . 50511 1 183 . 1 . 1 42 42 ASP C C 13 176.4 0.1 . 1 . . . . . 42 ASP C . 50511 1 184 . 1 . 1 42 42 ASP CA C 13 54.7 0.1 . 1 . . . . . 42 ASP CA . 50511 1 185 . 1 . 1 42 42 ASP CB C 13 41.0 0.1 . 1 . . . . . 42 ASP CB . 50511 1 186 . 1 . 1 42 42 ASP N N 15 120.28 0.05 . 1 . . . . . 42 ASP N . 50511 1 187 . 1 . 1 43 43 LEU H H 1 8.08 0.01 . 1 . . . . . 43 LEU H . 50511 1 188 . 1 . 1 43 43 LEU C C 13 177.4 0.1 . 1 . . . . . 43 LEU C . 50511 1 189 . 1 . 1 43 43 LEU CA C 13 55.4 0.1 . 1 . . . . . 43 LEU CA . 50511 1 190 . 1 . 1 43 43 LEU CB C 13 42.3 0.1 . 1 . . . . . 43 LEU CB . 50511 1 191 . 1 . 1 43 43 LEU N N 15 121.75 0.05 . 1 . . . . . 43 LEU N . 50511 1 192 . 1 . 1 44 44 MET H H 1 8.23 0.01 . 1 . . . . . 44 MET H . 50511 1 193 . 1 . 1 44 44 MET C C 13 175.9 0.1 . 1 . . . . . 44 MET C . 50511 1 194 . 1 . 1 44 44 MET CA C 13 55.5 0.1 . 1 . . . . . 44 MET CA . 50511 1 195 . 1 . 1 44 44 MET CB C 13 32.3 0.1 . 1 . . . . . 44 MET CB . 50511 1 196 . 1 . 1 44 44 MET N N 15 120.28 0.05 . 1 . . . . . 44 MET N . 50511 1 197 . 1 . 1 45 45 LEU H H 1 8.05 0.01 . 1 . . . . . 45 LEU H . 50511 1 198 . 1 . 1 45 45 LEU C C 13 176.6 0.1 . 1 . . . . . 45 LEU C . 50511 1 199 . 1 . 1 45 45 LEU CA C 13 54.8 0.1 . 1 . . . . . 45 LEU CA . 50511 1 200 . 1 . 1 45 45 LEU CB C 13 42.5 0.1 . 1 . . . . . 45 LEU CB . 50511 1 201 . 1 . 1 45 45 LEU N N 15 123.26 0.05 . 1 . . . . . 45 LEU N . 50511 1 202 . 1 . 1 46 46 ALA H H 1 8.34 0.01 . 1 . . . . . 46 ALA H . 50511 1 203 . 1 . 1 46 46 ALA C C 13 175.6 0.1 . 1 . . . . . 46 ALA C . 50511 1 204 . 1 . 1 46 46 ALA CA C 13 50.4 0.1 . 1 . . . . . 46 ALA CA . 50511 1 205 . 1 . 1 46 46 ALA CB C 13 18.2 0.1 . 1 . . . . . 46 ALA CB . 50511 1 206 . 1 . 1 46 46 ALA N N 15 126.51 0.05 . 1 . . . . . 46 ALA N . 50511 1 207 . 1 . 1 47 47 PRO C C 13 176.9 0.1 . 1 . . . . . 47 PRO C . 50511 1 208 . 1 . 1 47 47 PRO CA C 13 63.3 0.1 . 1 . . . . . 47 PRO CA . 50511 1 209 . 1 . 1 47 47 PRO CB C 13 32.0 0.1 . 1 . . . . . 47 PRO CB . 50511 1 210 . 1 . 1 48 48 ASP H H 1 8.34 0.01 . 1 . . . . . 48 ASP H . 50511 1 211 . 1 . 1 48 48 ASP C C 13 176.1 0.1 . 1 . . . . . 48 ASP C . 50511 1 212 . 1 . 1 48 48 ASP CA C 13 54.5 0.1 . 1 . . . . . 48 ASP CA . 50511 1 213 . 1 . 1 48 48 ASP CB C 13 41.2 0.1 . 1 . . . . . 48 ASP CB . 50511 1 214 . 1 . 1 48 48 ASP N N 15 119.49 0.05 . 1 . . . . . 48 ASP N . 50511 1 215 . 1 . 1 49 49 ASP H H 1 8.20 0.01 . 1 . . . . . 49 ASP H . 50511 1 216 . 1 . 1 49 49 ASP C C 13 176.1 0.1 . 1 . . . . . 49 ASP C . 50511 1 217 . 1 . 1 49 49 ASP CA C 13 54.3 0.1 . 1 . . . . . 49 ASP CA . 50511 1 218 . 1 . 1 49 49 ASP CB C 13 41.2 0.1 . 1 . . . . . 49 ASP CB . 50511 1 219 . 1 . 1 49 49 ASP N N 15 120.29 0.05 . 1 . . . . . 49 ASP N . 50511 1 220 . 1 . 1 50 50 ILE H H 1 7.91 0.01 . 1 . . . . . 50 ILE H . 50511 1 221 . 1 . 1 50 50 ILE C C 13 176.2 0.1 . 1 . . . . . 50 ILE C . 50511 1 222 . 1 . 1 50 50 ILE CA C 13 61.3 0.1 . 1 . . . . . 50 ILE CA . 50511 1 223 . 1 . 1 50 50 ILE CB C 13 38.8 0.1 . 1 . . . . . 50 ILE CB . 50511 1 224 . 1 . 1 50 50 ILE N N 15 120.33 0.05 . 1 . . . . . 50 ILE N . 50511 1 225 . 1 . 1 51 51 GLU H H 1 8.38 0.01 . 1 . . . . . 51 GLU H . 50511 1 226 . 1 . 1 51 51 GLU C C 13 176.1 0.1 . 1 . . . . . 51 GLU C . 50511 1 227 . 1 . 1 51 51 GLU CA C 13 56.6 0.1 . 1 . . . . . 51 GLU CA . 50511 1 228 . 1 . 1 51 51 GLU CB C 13 30.1 0.1 . 1 . . . . . 51 GLU CB . 50511 1 229 . 1 . 1 51 51 GLU N N 15 124.62 0.05 . 1 . . . . . 51 GLU N . 50511 1 230 . 1 . 1 52 52 GLN H H 1 8.15 0.01 . 1 . . . . . 52 GLN H . 50511 1 231 . 1 . 1 52 52 GLN C C 13 174.9 0.1 . 1 . . . . . 52 GLN C . 50511 1 232 . 1 . 1 52 52 GLN CA C 13 55.5 0.1 . 1 . . . . . 52 GLN CA . 50511 1 233 . 1 . 1 52 52 GLN CB C 13 29.8 0.1 . 1 . . . . . 52 GLN CB . 50511 1 234 . 1 . 1 52 52 GLN N N 15 121.21 0.05 . 1 . . . . . 52 GLN N . 50511 1 235 . 1 . 1 53 53 TRP H H 1 8.06 0.01 . 1 . . . . . 53 TRP H . 50511 1 236 . 1 . 1 53 53 TRP C C 13 175.3 0.1 . 1 . . . . . 53 TRP C . 50511 1 237 . 1 . 1 53 53 TRP CA C 13 56.7 0.1 . 1 . . . . . 53 TRP CA . 50511 1 238 . 1 . 1 53 53 TRP CB C 13 30.0 0.1 . 1 . . . . . 53 TRP CB . 50511 1 239 . 1 . 1 53 53 TRP N N 15 122.64 0.05 . 1 . . . . . 53 TRP N . 50511 1 240 . 1 . 1 54 54 PHE H H 1 7.88 0.01 . 1 . . . . . 54 PHE H . 50511 1 241 . 1 . 1 54 54 PHE C C 13 175.0 0.1 . 1 . . . . . 54 PHE C . 50511 1 242 . 1 . 1 54 54 PHE CA C 13 57.1 0.1 . 1 . . . . . 54 PHE CA . 50511 1 243 . 1 . 1 54 54 PHE CB C 13 40.4 0.1 . 1 . . . . . 54 PHE CB . 50511 1 244 . 1 . 1 54 54 PHE N N 15 122.15 0.05 . 1 . . . . . 54 PHE N . 50511 1 245 . 1 . 1 55 55 TPO H H 1 8.68 0.01 . 1 . . . . . 55 THR H . 50511 1 246 . 1 . 1 55 55 TPO C C 13 173.5 0.1 . 1 . . . . . 55 THR C . 50511 1 247 . 1 . 1 55 55 TPO CA C 13 61.9 0.1 . 1 . . . . . 55 THR CA . 50511 1 248 . 1 . 1 55 55 TPO CB C 13 72.9 0.1 . 1 . . . . . 55 THR CB . 50511 1 249 . 1 . 1 55 55 TPO N N 15 118.51 0.05 . 1 . . . . . 55 THR N . 50511 1 250 . 1 . 1 56 56 GLU H H 1 8.42 0.01 . 1 . . . . . 56 GLU H . 50511 1 251 . 1 . 1 56 56 GLU C C 13 175.6 0.1 . 1 . . . . . 56 GLU C . 50511 1 252 . 1 . 1 56 56 GLU CA C 13 56.3 0.1 . 1 . . . . . 56 GLU CA . 50511 1 253 . 1 . 1 56 56 GLU CB C 13 30.7 0.1 . 1 . . . . . 56 GLU CB . 50511 1 254 . 1 . 1 56 56 GLU N N 15 124.66 0.05 . 1 . . . . . 56 GLU N . 50511 1 255 . 1 . 1 57 57 ASP H H 1 8.40 0.01 . 1 . . . . . 57 ASP H . 50511 1 256 . 1 . 1 57 57 ASP C C 13 174.5 0.1 . 1 . . . . . 57 ASP C . 50511 1 257 . 1 . 1 57 57 ASP CA C 13 52.4 0.1 . 1 . . . . . 57 ASP CA . 50511 1 258 . 1 . 1 57 57 ASP CB C 13 41.2 0.1 . 1 . . . . . 57 ASP CB . 50511 1 259 . 1 . 1 57 57 ASP N N 15 123.56 0.05 . 1 . . . . . 57 ASP N . 50511 1 260 . 1 . 1 58 58 PRO C C 13 177.3 0.1 . 1 . . . . . 58 PRO C . 50511 1 261 . 1 . 1 58 58 PRO CA C 13 63.4 0.1 . 1 . . . . . 58 PRO CA . 50511 1 262 . 1 . 1 58 58 PRO CB C 13 32.3 0.1 . 1 . . . . . 58 PRO CB . 50511 1 263 . 1 . 1 59 59 GLY H H 1 8.37 0.01 . 1 . . . . . 59 GLY H . 50511 1 264 . 1 . 1 59 59 GLY C C 13 172.1 0.1 . 1 . . . . . 59 GLY C . 50511 1 265 . 1 . 1 59 59 GLY CA C 13 44.5 0.1 . 1 . . . . . 59 GLY CA . 50511 1 266 . 1 . 1 59 59 GLY N N 15 109.22 0.05 . 1 . . . . . 59 GLY N . 50511 1 267 . 1 . 1 60 60 PRO C C 13 177.0 0.1 . 1 . . . . . 60 PRO C . 50511 1 268 . 1 . 1 60 60 PRO CA C 13 63.3 0.1 . 1 . . . . . 60 PRO CA . 50511 1 269 . 1 . 1 60 60 PRO CB C 13 32.2 0.1 . 1 . . . . . 60 PRO CB . 50511 1 270 . 1 . 1 61 61 ASP H H 1 8.43 0.01 . 1 . . . . . 61 ASP H . 50511 1 271 . 1 . 1 61 61 ASP C C 13 176.1 0.1 . 1 . . . . . 61 ASP C . 50511 1 272 . 1 . 1 61 61 ASP CA C 13 54.5 0.1 . 1 . . . . . 61 ASP CA . 50511 1 273 . 1 . 1 61 61 ASP CB C 13 41.1 0.1 . 1 . . . . . 61 ASP CB . 50511 1 274 . 1 . 1 61 61 ASP N N 15 120.06 0.05 . 1 . . . . . 61 ASP N . 50511 1 275 . 1 . 1 62 62 GLU H H 1 8.13 0.01 . 1 . . . . . 62 GLU H . 50511 1 276 . 1 . 1 62 62 GLU C C 13 175.8 0.1 . 1 . . . . . 62 GLU C . 50511 1 277 . 1 . 1 62 62 GLU CA C 13 56.1 0.1 . 1 . . . . . 62 GLU CA . 50511 1 278 . 1 . 1 62 62 GLU CB C 13 30.6 0.1 . 1 . . . . . 62 GLU CB . 50511 1 279 . 1 . 1 62 62 GLU N N 15 120.93 0.05 . 1 . . . . . 62 GLU N . 50511 1 280 . 1 . 1 63 63 ALA H H 1 8.27 0.01 . 1 . . . . . 63 ALA H . 50511 1 281 . 1 . 1 63 63 ALA C C 13 175.3 0.1 . 1 . . . . . 63 ALA C . 50511 1 282 . 1 . 1 63 63 ALA CA C 13 50.7 0.1 . 1 . . . . . 63 ALA CA . 50511 1 283 . 1 . 1 63 63 ALA CB C 13 18.0 0.1 . 1 . . . . . 63 ALA CB . 50511 1 284 . 1 . 1 63 63 ALA N N 15 126.64 0.05 . 1 . . . . . 63 ALA N . 50511 1 285 . 1 . 1 64 64 PRO C C 13 176.8 0.1 . 1 . . . . . 64 PRO C . 50511 1 286 . 1 . 1 64 64 PRO CA C 13 62.9 0.1 . 1 . . . . . 64 PRO CA . 50511 1 287 . 1 . 1 64 64 PRO CB C 13 32.1 0.1 . 1 . . . . . 64 PRO CB . 50511 1 288 . 1 . 1 65 65 ARG H H 1 8.40 0.01 . 1 . . . . . 65 ARG H . 50511 1 289 . 1 . 1 65 65 ARG C C 13 176.3 0.1 . 1 . . . . . 65 ARG C . 50511 1 290 . 1 . 1 65 65 ARG CA C 13 55.8 0.1 . 1 . . . . . 65 ARG CA . 50511 1 291 . 1 . 1 65 65 ARG CB C 13 30.9 0.1 . 1 . . . . . 65 ARG CB . 50511 1 292 . 1 . 1 65 65 ARG N N 15 122.06 0.05 . 1 . . . . . 65 ARG N . 50511 1 293 . 1 . 1 66 66 MET H H 1 8.48 0.01 . 1 . . . . . 66 MET H . 50511 1 294 . 1 . 1 66 66 MET C C 13 174.3 0.1 . 1 . . . . . 66 MET C . 50511 1 295 . 1 . 1 66 66 MET CA C 13 53.2 0.1 . 1 . . . . . 66 MET CA . 50511 1 296 . 1 . 1 66 66 MET CB C 13 32.5 0.1 . 1 . . . . . 66 MET CB . 50511 1 297 . 1 . 1 66 66 MET N N 15 123.37 0.05 . 1 . . . . . 66 MET N . 50511 1 298 . 1 . 1 67 67 PRO C C 13 176.8 0.1 . 1 . . . . . 67 PRO C . 50511 1 299 . 1 . 1 67 67 PRO CA C 13 63.2 0.1 . 1 . . . . . 67 PRO CA . 50511 1 300 . 1 . 1 67 67 PRO CB C 13 32.1 0.1 . 1 . . . . . 67 PRO CB . 50511 1 301 . 1 . 1 68 68 GLU H H 1 8.51 0.01 . 1 . . . . . 68 GLU H . 50511 1 302 . 1 . 1 68 68 GLU C C 13 176.3 0.1 . 1 . . . . . 68 GLU C . 50511 1 303 . 1 . 1 68 68 GLU CA C 13 56.5 0.1 . 1 . . . . . 68 GLU CA . 50511 1 304 . 1 . 1 68 68 GLU CB C 13 29.7 0.1 . 1 . . . . . 68 GLU CB . 50511 1 305 . 1 . 1 68 68 GLU N N 15 121.27 0.05 . 1 . . . . . 68 GLU N . 50511 1 306 . 1 . 1 69 69 ALA H H 1 8.35 0.01 . 1 . . . . . 69 ALA H . 50511 1 307 . 1 . 1 69 69 ALA C C 13 177.1 0.1 . 1 . . . . . 69 ALA C . 50511 1 308 . 1 . 1 69 69 ALA CA C 13 52.1 0.1 . 1 . . . . . 69 ALA CA . 50511 1 309 . 1 . 1 69 69 ALA CB C 13 19.3 0.1 . 1 . . . . . 69 ALA CB . 50511 1 310 . 1 . 1 69 69 ALA N N 15 125.78 0.05 . 1 . . . . . 69 ALA N . 50511 1 311 . 1 . 1 70 70 ALA H H 1 8.25 0.01 . 1 . . . . . 70 ALA H . 50511 1 312 . 1 . 1 70 70 ALA C C 13 175.6 0.1 . 1 . . . . . 70 ALA C . 50511 1 313 . 1 . 1 70 70 ALA CA C 13 50.3 0.1 . 1 . . . . . 70 ALA CA . 50511 1 314 . 1 . 1 70 70 ALA CB C 13 18.2 0.1 . 1 . . . . . 70 ALA CB . 50511 1 315 . 1 . 1 70 70 ALA N N 15 125.13 0.05 . 1 . . . . . 70 ALA N . 50511 1 316 . 1 . 1 72 72 PRO C C 13 176.8 0.1 . 1 . . . . . 72 PRO C . 50511 1 317 . 1 . 1 72 72 PRO CA C 13 62.8 0.1 . 1 . . . . . 72 PRO CA . 50511 1 318 . 1 . 1 72 72 PRO CB C 13 31.9 0.1 . 1 . . . . . 72 PRO CB . 50511 1 319 . 1 . 1 73 73 VAL H H 1 8.14 0.01 . 1 . . . . . 73 VAL H . 50511 1 320 . 1 . 1 73 73 VAL C C 13 175.6 0.1 . 1 . . . . . 73 VAL C . 50511 1 321 . 1 . 1 73 73 VAL CA C 13 62.0 0.1 . 1 . . . . . 73 VAL CA . 50511 1 322 . 1 . 1 73 73 VAL CB C 13 32.9 0.1 . 1 . . . . . 73 VAL CB . 50511 1 323 . 1 . 1 73 73 VAL N N 15 120.43 0.05 . 1 . . . . . 73 VAL N . 50511 1 324 . 1 . 1 74 74 ALA H H 1 8.38 0.01 . 1 . . . . . 74 ALA H . 50511 1 325 . 1 . 1 74 74 ALA C C 13 175.2 0.1 . 1 . . . . . 74 ALA C . 50511 1 326 . 1 . 1 74 74 ALA CA C 13 50.3 0.1 . 1 . . . . . 74 ALA CA . 50511 1 327 . 1 . 1 74 74 ALA CB C 13 18.3 0.1 . 1 . . . . . 74 ALA CB . 50511 1 328 . 1 . 1 74 74 ALA N N 15 129.61 0.05 . 1 . . . . . 74 ALA N . 50511 1 329 . 1 . 1 77 77 PRO C C 13 176.2 0.1 . 1 . . . . . 77 PRO C . 50511 1 330 . 1 . 1 77 77 PRO CA C 13 62.6 0.1 . 1 . . . . . 77 PRO CA . 50511 1 331 . 1 . 1 77 77 PRO CB C 13 32.0 0.1 . 1 . . . . . 77 PRO CB . 50511 1 332 . 1 . 1 78 78 ALA H H 1 8.29 0.01 . 1 . . . . . 78 ALA H . 50511 1 333 . 1 . 1 78 78 ALA C C 13 177.1 0.1 . 1 . . . . . 78 ALA C . 50511 1 334 . 1 . 1 78 78 ALA CA C 13 52.0 0.1 . 1 . . . . . 78 ALA CA . 50511 1 335 . 1 . 1 78 78 ALA CB C 13 19.4 0.1 . 1 . . . . . 78 ALA CB . 50511 1 336 . 1 . 1 78 78 ALA N N 15 125.71 0.05 . 1 . . . . . 78 ALA N . 50511 1 337 . 1 . 1 79 79 ALA H H 1 8.26 0.01 . 1 . . . . . 79 ALA H . 50511 1 338 . 1 . 1 79 79 ALA C C 13 175.5 0.1 . 1 . . . . . 79 ALA C . 50511 1 339 . 1 . 1 79 79 ALA CA C 13 50.4 0.1 . 1 . . . . . 79 ALA CA . 50511 1 340 . 1 . 1 79 79 ALA CB C 13 18.2 0.1 . 1 . . . . . 79 ALA CB . 50511 1 341 . 1 . 1 79 79 ALA N N 15 124.89 0.05 . 1 . . . . . 79 ALA N . 50511 1 342 . 1 . 1 80 80 PRO C C 13 176.8 0.1 . 1 . . . . . 80 PRO C . 50511 1 343 . 1 . 1 80 80 PRO CA C 13 62.9 0.1 . 1 . . . . . 80 PRO CA . 50511 1 344 . 1 . 1 80 80 PRO CB C 13 32.0 0.1 . 1 . . . . . 80 PRO CB . 50511 1 345 . 1 . 1 81 81 THR H H 1 8.30 0.01 . 1 . . . . . 81 THR H . 50511 1 346 . 1 . 1 81 81 THR C C 13 172.9 0.1 . 1 . . . . . 81 THR C . 50511 1 347 . 1 . 1 81 81 THR CA C 13 59.9 0.1 . 1 . . . . . 81 THR CA . 50511 1 348 . 1 . 1 81 81 THR CB C 13 69.8 0.1 . 1 . . . . . 81 THR CB . 50511 1 349 . 1 . 1 81 81 THR N N 15 117.39 0.05 . 1 . . . . . 81 THR N . 50511 1 350 . 1 . 1 82 82 PRO C C 13 176.5 0.1 . 1 . . . . . 82 PRO C . 50511 1 351 . 1 . 1 82 82 PRO CA C 13 63.0 0.1 . 1 . . . . . 82 PRO CA . 50511 1 352 . 1 . 1 82 82 PRO CB C 13 32.1 0.1 . 1 . . . . . 82 PRO CB . 50511 1 353 . 1 . 1 83 83 ALA H H 1 8.34 0.01 . 1 . . . . . 83 ALA H . 50511 1 354 . 1 . 1 83 83 ALA C C 13 177.1 0.1 . 1 . . . . . 83 ALA C . 50511 1 355 . 1 . 1 83 83 ALA CA C 13 52.1 0.1 . 1 . . . . . 83 ALA CA . 50511 1 356 . 1 . 1 83 83 ALA CB C 13 19.3 0.1 . 1 . . . . . 83 ALA CB . 50511 1 357 . 1 . 1 83 83 ALA N N 15 124.62 0.05 . 1 . . . . . 83 ALA N . 50511 1 358 . 1 . 1 84 84 ALA H H 1 8.23 0.01 . 1 . . . . . 84 ALA H . 50511 1 359 . 1 . 1 84 84 ALA C C 13 175.3 0.1 . 1 . . . . . 84 ALA C . 50511 1 360 . 1 . 1 84 84 ALA CA C 13 50.3 0.1 . 1 . . . . . 84 ALA CA . 50511 1 361 . 1 . 1 84 84 ALA CB C 13 18.2 0.1 . 1 . . . . . 84 ALA CB . 50511 1 362 . 1 . 1 84 84 ALA N N 15 124.87 0.05 . 1 . . . . . 84 ALA N . 50511 1 363 . 1 . 1 85 85 PRO C C 13 176.3 0.1 . 1 . . . . . 85 PRO C . 50511 1 364 . 1 . 1 85 85 PRO CA C 13 62.6 0.1 . 1 . . . . . 85 PRO CA . 50511 1 365 . 1 . 1 85 85 PRO CB C 13 32.0 0.1 . 1 . . . . . 85 PRO CB . 50511 1 366 . 1 . 1 86 86 ALA H H 1 8.35 0.01 . 1 . . . . . 86 ALA H . 50511 1 367 . 1 . 1 86 86 ALA C C 13 175.5 0.1 . 1 . . . . . 86 ALA C . 50511 1 368 . 1 . 1 86 86 ALA CA C 13 50.4 0.1 . 1 . . . . . 86 ALA CA . 50511 1 369 . 1 . 1 86 86 ALA CB C 13 18.2 0.1 . 1 . . . . . 86 ALA CB . 50511 1 370 . 1 . 1 86 86 ALA N N 15 125.78 0.05 . 1 . . . . . 86 ALA N . 50511 1 371 . 1 . 1 89 89 PRO C C 13 176.6 0.1 . 1 . . . . . 89 PRO C . 50511 1 372 . 1 . 1 89 89 PRO CA C 13 62.9 0.1 . 1 . . . . . 89 PRO CA . 50511 1 373 . 1 . 1 89 89 PRO CB C 13 31.9 0.1 . 1 . . . . . 89 PRO CB . 50511 1 374 . 1 . 1 90 90 SER H H 1 8.12 0.01 . 1 . . . . . 90 SER H . 50511 1 375 . 1 . 1 90 90 SER C C 13 173.7 0.1 . 1 . . . . . 90 SER C . 50511 1 376 . 1 . 1 90 90 SER CA C 13 58.0 0.1 . 1 . . . . . 90 SER CA . 50511 1 377 . 1 . 1 90 90 SER CB C 13 63.9 0.1 . 1 . . . . . 90 SER CB . 50511 1 378 . 1 . 1 90 90 SER N N 15 115.63 0.05 . 1 . . . . . 90 SER N . 50511 1 379 . 1 . 1 91 91 TRP H H 1 8.04 0.01 . 1 . . . . . 91 TRP H . 50511 1 380 . 1 . 1 91 91 TRP C C 13 174.3 0.1 . 1 . . . . . 91 TRP C . 50511 1 381 . 1 . 1 91 91 TRP CA C 13 54.9 0.1 . 1 . . . . . 91 TRP CA . 50511 1 382 . 1 . 1 91 91 TRP CB C 13 29.2 0.1 . 1 . . . . . 91 TRP CB . 50511 1 383 . 1 . 1 91 91 TRP N N 15 123.84 0.05 . 1 . . . . . 91 TRP N . 50511 1 384 . 1 . 1 92 92 PRO C C 13 175.9 0.1 . 1 . . . . . 92 PRO C . 50511 1 385 . 1 . 1 92 92 PRO CA C 13 62.5 0.1 . 1 . . . . . 92 PRO CA . 50511 1 386 . 1 . 1 92 92 PRO CB C 13 33.7 0.1 . 1 . . . . . 92 PRO CB . 50511 1 387 . 1 . 1 93 93 LEU H H 1 8.14 0.01 . 1 . . . . . 93 LEU H . 50511 1 388 . 1 . 1 93 93 LEU C C 13 177.4 0.1 . 1 . . . . . 93 LEU C . 50511 1 389 . 1 . 1 93 93 LEU CA C 13 55.4 0.1 . 1 . . . . . 93 LEU CA . 50511 1 390 . 1 . 1 93 93 LEU CB C 13 42.2 0.1 . 1 . . . . . 93 LEU CB . 50511 1 391 . 1 . 1 93 93 LEU N N 15 122.75 0.05 . 1 . . . . . 93 LEU N . 50511 1 392 . 1 . 1 94 94 SER H H 1 8.24 0.01 . 1 . . . . . 94 SER H . 50511 1 393 . 1 . 1 94 94 SER C C 13 173.6 0.1 . 1 . . . . . 94 SER C . 50511 1 394 . 1 . 1 94 94 SER CA C 13 58.1 0.1 . 1 . . . . . 94 SER CA . 50511 1 395 . 1 . 1 94 94 SER CB C 13 64.1 0.1 . 1 . . . . . 94 SER CB . 50511 1 396 . 1 . 1 94 94 SER N N 15 116.32 0.05 . 1 . . . . . 94 SER N . 50511 1 397 . 1 . 1 95 95 SER H H 1 8.00 0.01 . 1 . . . . . 95 SER H . 50511 1 398 . 1 . 1 95 95 SER C C 13 178.6 0.1 . 1 . . . . . 95 SER C . 50511 1 399 . 1 . 1 95 95 SER CA C 13 60.1 0.1 . 1 . . . . . 95 SER CA . 50511 1 400 . 1 . 1 95 95 SER CB C 13 64.9 0.1 . 1 . . . . . 95 SER CB . 50511 1 401 . 1 . 1 95 95 SER N N 15 123.18 0.05 . 1 . . . . . 95 SER N . 50511 1 stop_ save_