data_53619 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53619 _Entry.Title ; 1H,15N HMQC titration of Pin1 PPIase domain with 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-12 _Entry.Accession_date 2026-03-12 _Entry.Last_release_date 2026-03-12 _Entry.Original_release_date 2026-03-12 _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 Sophia Hazlett . . . 0000-0001-8480-8135 53619 2 Nikita Harvey . . . 0000-0002-2533-6980 53619 3 Ben Davis . . . 0000-0001-6759-7575 53619 4 Christopher Waudby . A. . 0000-0001-7810-3753 53619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 7 53619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 717 53619 '1H chemical shifts' 717 53619 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 . . 2026-03-27 . original BMRB . 53619 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53623 '1H,15N HMQC titration of Pin1 PPIase domain with 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 53619 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53619 _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 ; Kinetic NMR screening to rapidly quantify ligand dissociation in fragment mixtures using 19F relaxation dispersion ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _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 Sophia Hazlett . . . . 53619 1 2 Nikita Harvey . . . . 53619 1 3 Ben Davis . . . . 53619 1 4 Christopher Waudby . A. . . 53619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53619 _Assembly.ID 1 _Assembly.Name 'Pin1 ligand complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 Pin1 1 $entity_1 . . yes native no no . . . 53619 1 2 ligand 2 $entity_2 . . no native no yes . . . 53619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53619 _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 ; MKHHHHHHHHGGLVPRGSHG EPARVRCSHLLVKHSQSRRP SSWRQEKITRTKEEALELIN GYIQKIKSGEEDFESLASQF SDCSSAKARGDLGAFSRGQM QKPFEDASFALRTGEMSGPV FTDSGIHIILRTEGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 135 _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 . _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 -15 MET . 53619 1 2 -14 LYS . 53619 1 3 -13 HIS . 53619 1 4 -12 HIS . 53619 1 5 -11 HIS . 53619 1 6 -10 HIS . 53619 1 7 -9 HIS . 53619 1 8 -8 HIS . 53619 1 9 -7 HIS . 53619 1 10 -6 HIS . 53619 1 11 -5 GLY . 53619 1 12 -4 GLY . 53619 1 13 -3 LEU . 53619 1 14 -2 VAL . 53619 1 15 -1 PRO . 53619 1 16 0 ARG . 53619 1 17 1 GLY . 53619 1 18 2 SER . 53619 1 19 3 HIS . 53619 1 20 4 GLY . 53619 1 21 5 GLU . 53619 1 22 6 PRO . 53619 1 23 7 ALA . 53619 1 24 8 ARG . 53619 1 25 9 VAL . 53619 1 26 10 ARG . 53619 1 27 11 CYS . 53619 1 28 12 SER . 53619 1 29 13 HIS . 53619 1 30 14 LEU . 53619 1 31 15 LEU . 53619 1 32 16 VAL . 53619 1 33 17 LYS . 53619 1 34 18 HIS . 53619 1 35 19 SER . 53619 1 36 20 GLN . 53619 1 37 21 SER . 53619 1 38 22 ARG . 53619 1 39 23 ARG . 53619 1 40 24 PRO . 53619 1 41 25 SER . 53619 1 42 26 SER . 53619 1 43 27 TRP . 53619 1 44 28 ARG . 53619 1 45 29 GLN . 53619 1 46 30 GLU . 53619 1 47 31 LYS . 53619 1 48 32 ILE . 53619 1 49 33 THR . 53619 1 50 34 ARG . 53619 1 51 35 THR . 53619 1 52 36 LYS . 53619 1 53 37 GLU . 53619 1 54 38 GLU . 53619 1 55 39 ALA . 53619 1 56 40 LEU . 53619 1 57 41 GLU . 53619 1 58 42 LEU . 53619 1 59 43 ILE . 53619 1 60 44 ASN . 53619 1 61 45 GLY . 53619 1 62 46 TYR . 53619 1 63 47 ILE . 53619 1 64 48 GLN . 53619 1 65 49 LYS . 53619 1 66 50 ILE . 53619 1 67 51 LYS . 53619 1 68 52 SER . 53619 1 69 53 GLY . 53619 1 70 54 GLU . 53619 1 71 55 GLU . 53619 1 72 56 ASP . 53619 1 73 57 PHE . 53619 1 74 58 GLU . 53619 1 75 59 SER . 53619 1 76 60 LEU . 53619 1 77 61 ALA . 53619 1 78 62 SER . 53619 1 79 63 GLN . 53619 1 80 64 PHE . 53619 1 81 65 SER . 53619 1 82 66 ASP . 53619 1 83 67 CYS . 53619 1 84 68 SER . 53619 1 85 69 SER . 53619 1 86 70 ALA . 53619 1 87 71 LYS . 53619 1 88 72 ALA . 53619 1 89 73 ARG . 53619 1 90 74 GLY . 53619 1 91 75 ASP . 53619 1 92 76 LEU . 53619 1 93 77 GLY . 53619 1 94 78 ALA . 53619 1 95 79 PHE . 53619 1 96 80 SER . 53619 1 97 81 ARG . 53619 1 98 82 GLY . 53619 1 99 83 GLN . 53619 1 100 84 MET . 53619 1 101 85 GLN . 53619 1 102 86 LYS . 53619 1 103 87 PRO . 53619 1 104 88 PHE . 53619 1 105 89 GLU . 53619 1 106 90 ASP . 53619 1 107 91 ALA . 53619 1 108 92 SER . 53619 1 109 93 PHE . 53619 1 110 94 ALA . 53619 1 111 95 LEU . 53619 1 112 96 ARG . 53619 1 113 97 THR . 53619 1 114 98 GLY . 53619 1 115 99 GLU . 53619 1 116 100 MET . 53619 1 117 101 SER . 53619 1 118 102 GLY . 53619 1 119 103 PRO . 53619 1 120 104 VAL . 53619 1 121 105 PHE . 53619 1 122 106 THR . 53619 1 123 107 ASP . 53619 1 124 108 SER . 53619 1 125 109 GLY . 53619 1 126 110 ILE . 53619 1 127 111 HIS . 53619 1 128 112 ILE . 53619 1 129 113 ILE . 53619 1 130 114 LEU . 53619 1 131 115 ARG . 53619 1 132 116 THR . 53619 1 133 117 GLU . 53619 1 134 118 GLY . 53619 1 135 119 SER . 53619 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 53619 1 . LYS 2 2 53619 1 . HIS 3 3 53619 1 . HIS 4 4 53619 1 . HIS 5 5 53619 1 . HIS 6 6 53619 1 . HIS 7 7 53619 1 . HIS 8 8 53619 1 . HIS 9 9 53619 1 . HIS 10 10 53619 1 . GLY 11 11 53619 1 . GLY 12 12 53619 1 . LEU 13 13 53619 1 . VAL 14 14 53619 1 . PRO 15 15 53619 1 . ARG 16 16 53619 1 . GLY 17 17 53619 1 . SER 18 18 53619 1 . HIS 19 19 53619 1 . GLY 20 20 53619 1 . GLU 21 21 53619 1 . PRO 22 22 53619 1 . ALA 23 23 53619 1 . ARG 24 24 53619 1 . VAL 25 25 53619 1 . ARG 26 26 53619 1 . CYS 27 27 53619 1 . SER 28 28 53619 1 . HIS 29 29 53619 1 . LEU 30 30 53619 1 . LEU 31 31 53619 1 . VAL 32 32 53619 1 . LYS 33 33 53619 1 . HIS 34 34 53619 1 . SER 35 35 53619 1 . GLN 36 36 53619 1 . SER 37 37 53619 1 . ARG 38 38 53619 1 . ARG 39 39 53619 1 . PRO 40 40 53619 1 . SER 41 41 53619 1 . SER 42 42 53619 1 . TRP 43 43 53619 1 . ARG 44 44 53619 1 . GLN 45 45 53619 1 . GLU 46 46 53619 1 . LYS 47 47 53619 1 . ILE 48 48 53619 1 . THR 49 49 53619 1 . ARG 50 50 53619 1 . THR 51 51 53619 1 . LYS 52 52 53619 1 . GLU 53 53 53619 1 . GLU 54 54 53619 1 . ALA 55 55 53619 1 . LEU 56 56 53619 1 . GLU 57 57 53619 1 . LEU 58 58 53619 1 . ILE 59 59 53619 1 . ASN 60 60 53619 1 . GLY 61 61 53619 1 . TYR 62 62 53619 1 . ILE 63 63 53619 1 . GLN 64 64 53619 1 . LYS 65 65 53619 1 . ILE 66 66 53619 1 . LYS 67 67 53619 1 . SER 68 68 53619 1 . GLY 69 69 53619 1 . GLU 70 70 53619 1 . GLU 71 71 53619 1 . ASP 72 72 53619 1 . PHE 73 73 53619 1 . GLU 74 74 53619 1 . SER 75 75 53619 1 . LEU 76 76 53619 1 . ALA 77 77 53619 1 . SER 78 78 53619 1 . GLN 79 79 53619 1 . PHE 80 80 53619 1 . SER 81 81 53619 1 . ASP 82 82 53619 1 . CYS 83 83 53619 1 . SER 84 84 53619 1 . SER 85 85 53619 1 . ALA 86 86 53619 1 . LYS 87 87 53619 1 . ALA 88 88 53619 1 . ARG 89 89 53619 1 . GLY 90 90 53619 1 . ASP 91 91 53619 1 . LEU 92 92 53619 1 . GLY 93 93 53619 1 . ALA 94 94 53619 1 . PHE 95 95 53619 1 . SER 96 96 53619 1 . ARG 97 97 53619 1 . GLY 98 98 53619 1 . GLN 99 99 53619 1 . MET 100 100 53619 1 . GLN 101 101 53619 1 . LYS 102 102 53619 1 . PRO 103 103 53619 1 . PHE 104 104 53619 1 . GLU 105 105 53619 1 . ASP 106 106 53619 1 . ALA 107 107 53619 1 . SER 108 108 53619 1 . PHE 109 109 53619 1 . ALA 110 110 53619 1 . LEU 111 111 53619 1 . ARG 112 112 53619 1 . THR 113 113 53619 1 . GLY 114 114 53619 1 . GLU 115 115 53619 1 . MET 116 116 53619 1 . SER 117 117 53619 1 . GLY 118 118 53619 1 . PRO 119 119 53619 1 . VAL 120 120 53619 1 . PHE 121 121 53619 1 . THR 122 122 53619 1 . ASP 123 123 53619 1 . SER 124 124 53619 1 . GLY 125 125 53619 1 . ILE 126 126 53619 1 . HIS 127 127 53619 1 . ILE 128 128 53619 1 . ILE 129 129 53619 1 . LEU 130 130 53619 1 . ARG 131 131 53619 1 . THR 132 132 53619 1 . GLU 133 133 53619 1 . GLY 134 134 53619 1 . SER 135 135 53619 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53619 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 1 $chem_comp_1 53619 2 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 53619 _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 . . . . . . . . . . . . . 53619 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 53619 _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 . . pRT4025 . . . 53619 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 53619 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C12H9F3N2O2 _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53619 _Sample.ID 1 _Sample.Name 'Pin1 + 0 uM ligand' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 1 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53619 _Sample.ID 2 _Sample.Name 'Pin1 + 250 uM ligand' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 2 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 2 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 250 . . uM . . . . 53619 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53619 _Sample.ID 3 _Sample.Name 'Pin1 + 500 uM ligand' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 3 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 3 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 500 . . uM . . . . 53619 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53619 _Sample.ID 4 _Sample.Name 'Pin1 + 750 uM ligand' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 4 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 4 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 4 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 750 . . uM . . . . 53619 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53619 _Sample.ID 5 _Sample.Name 'Pin1 + 1000 uM ligand' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 5 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 5 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 5 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 1000 . . uM . . . . 53619 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 53619 _Sample.ID 6 _Sample.Name 'Pin1 + 1500 uM ligand' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 6 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 6 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 6 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 1500 . . uM . . . . 53619 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 53619 _Sample.ID 7 _Sample.Name 'Pin1 + 2000 uM Pin1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pin1 PPIase' [U-15N] . . 1 $entity_1 . . 50 . . uM . . . . 53619 7 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53619 7 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53619 7 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 2000 . . uM . . . . 53619 7 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 53619 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _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 pH 7.5 . pH 53619 1 pressure 1 . atm 53619 1 temperature 298 . K 53619 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53619 _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 . 53619 1 processing . 53619 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53619 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53619 2 'chemical shift calculation' . 53619 2 'data analysis' . 53619 2 'peak picking' . 53619 2 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 53619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo 600 MHz NMR spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 53619 _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 0uM no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 1 2 250uM no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 1 3 500uM no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 1 4 750uM no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 1 5 1000uM no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 1 6 1500uM no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 1 7 2000um no no no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53619 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 53619 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name referencing _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 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . 53619 1 N 15 water protons . . . . ppm 4.78 internal indirect . . . . . . 53619 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 53619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_0_uM_ligand _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 0uM . . . 53619 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 2 $software_2 . . 53619 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 23 23 ALA H H 1 8.536468252 . . . . . . . . 7 ALA H . 53619 1 2 . 1 . 1 23 23 ALA N N 15 122.4988373 . . . . . . . . 7 ALA N . 53619 1 3 . 1 . 1 24 24 ARG H H 1 7.634596884 . . . . . . . . 8 ARG H . 53619 1 4 . 1 . 1 24 24 ARG N N 15 115.492212 . . . . . . . . 8 ARG N . 53619 1 5 . 1 . 1 25 25 VAL H H 1 7.787757958 . . . . . . . . 9 VAL H . 53619 1 6 . 1 . 1 25 25 VAL N N 15 113.8593949 . . . . . . . . 9 VAL N . 53619 1 7 . 1 . 1 26 26 ARG H H 1 8.13529984 . . . . . . . . 10 ARG H . 53619 1 8 . 1 . 1 26 26 ARG N N 15 120.7824107 . . . . . . . . 10 ARG N . 53619 1 9 . 1 . 1 27 27 CYS H H 1 7.162224929 . . . . . . . . 11 CYS H . 53619 1 10 . 1 . 1 27 27 CYS N N 15 117.5708445 . . . . . . . . 11 CYS N . 53619 1 11 . 1 . 1 28 28 SER H H 1 9.290021586 . . . . . . . . 12 SER H . 53619 1 12 . 1 . 1 28 28 SER N N 15 116.5000887 . . . . . . . . 12 SER N . 53619 1 13 . 1 . 1 29 29 HIS H H 1 9.727790818 . . . . . . . . 13 HIS H . 53619 1 14 . 1 . 1 29 29 HIS N N 15 120.0362898 . . . . . . . . 13 HIS N . 53619 1 15 . 1 . 1 30 30 LEU H H 1 8.850417597 . . . . . . . . 14 LEU H . 53619 1 16 . 1 . 1 30 30 LEU N N 15 125.1960629 . . . . . . . . 14 LEU N . 53619 1 17 . 1 . 1 31 31 LEU H H 1 8.04109836 . . . . . . . . 15 LEU H . 53619 1 18 . 1 . 1 31 31 LEU N N 15 127.2092747 . . . . . . . . 15 LEU N . 53619 1 19 . 1 . 1 32 32 VAL H H 1 9.461622386 . . . . . . . . 16 VAL H . 53619 1 20 . 1 . 1 32 32 VAL N N 15 128.2329391 . . . . . . . . 16 VAL N . 53619 1 21 . 1 . 1 33 33 LYS H H 1 9.061750087 . . . . . . . . 17 LYS H . 53619 1 22 . 1 . 1 33 33 LYS N N 15 125.5220103 . . . . . . . . 17 LYS N . 53619 1 23 . 1 . 1 34 34 HIS H H 1 8.317327047 . . . . . . . . 18 HIS H . 53619 1 24 . 1 . 1 34 34 HIS N N 15 114.1044983 . . . . . . . . 18 HIS N . 53619 1 25 . 1 . 1 35 35 SER H H 1 9.436751588 . . . . . . . . 19 SER H . 53619 1 26 . 1 . 1 35 35 SER N N 15 113.7398012 . . . . . . . . 19 SER N . 53619 1 27 . 1 . 1 36 36 GLN H H 1 9.131692186 . . . . . . . . 20 GLN H . 53619 1 28 . 1 . 1 36 36 GLN N N 15 120.4517717 . . . . . . . . 20 GLN N . 53619 1 29 . 1 . 1 37 37 SER H H 1 7.78727409 . . . . . . . . 21 SER H . 53619 1 30 . 1 . 1 37 37 SER N N 15 121.3565342 . . . . . . . . 21 SER N . 53619 1 31 . 1 . 1 38 38 ARG H H 1 8.024423467 . . . . . . . . 22 ARG H . 53619 1 32 . 1 . 1 38 38 ARG N N 15 123.0224063 . . . . . . . . 22 ARG N . 53619 1 33 . 1 . 1 41 41 SER H H 1 9.120187062 . . . . . . . . 25 SER H . 53619 1 34 . 1 . 1 41 41 SER N N 15 121.4510183 . . . . . . . . 25 SER N . 53619 1 35 . 1 . 1 42 42 SER H H 1 8.877549059 . . . . . . . . 26 SER H . 53619 1 36 . 1 . 1 42 42 SER N N 15 119.0129945 . . . . . . . . 26 SER N . 53619 1 37 . 1 . 1 43 43 TRP H H 1 8.4042374 . . . . . . . . 27 TRP H . 53619 1 38 . 1 . 1 43 43 TRP N N 15 121.8787125 . . . . . . . . 27 TRP N . 53619 1 39 . 1 . 1 44 44 ARG H H 1 6.975005588 . . . . . . . . 28 ARG H . 53619 1 40 . 1 . 1 44 44 ARG N N 15 117.8200391 . . . . . . . . 28 ARG N . 53619 1 41 . 1 . 1 45 45 GLN H H 1 6.809088024 . . . . . . . . 29 GLN H . 53619 1 42 . 1 . 1 45 45 GLN N N 15 118.3787605 . . . . . . . . 29 GLN N . 53619 1 43 . 1 . 1 47 47 LYS H H 1 7.928003007 . . . . . . . . 31 LYS H . 53619 1 44 . 1 . 1 47 47 LYS N N 15 117.6556889 . . . . . . . . 31 LYS N . 53619 1 45 . 1 . 1 48 48 ILE H H 1 7.725420323 . . . . . . . . 32 ILE H . 53619 1 46 . 1 . 1 48 48 ILE N N 15 126.1477616 . . . . . . . . 32 ILE N . 53619 1 47 . 1 . 1 49 49 THR H H 1 8.101348101 . . . . . . . . 33 THR H . 53619 1 48 . 1 . 1 49 49 THR N N 15 116.4087716 . . . . . . . . 33 THR N . 53619 1 49 . 1 . 1 50 50 ARG H H 1 7.509647052 . . . . . . . . 34 ARG H . 53619 1 50 . 1 . 1 50 50 ARG N N 15 123.8220997 . . . . . . . . 34 ARG N . 53619 1 51 . 1 . 1 51 51 THR H H 1 8.938511316 . . . . . . . . 35 THR H . 53619 1 52 . 1 . 1 51 51 THR N N 15 113.5083873 . . . . . . . . 35 THR N . 53619 1 53 . 1 . 1 52 52 LYS H H 1 8.784613666 . . . . . . . . 36 LYS H . 53619 1 54 . 1 . 1 52 52 LYS N N 15 122.3203559 . . . . . . . . 36 LYS N . 53619 1 55 . 1 . 1 53 53 GLU H H 1 8.482600448 . . . . . . . . 37 GLU H . 53619 1 56 . 1 . 1 53 53 GLU N N 15 118.3482857 . . . . . . . . 37 GLU N . 53619 1 57 . 1 . 1 54 54 GLU H H 1 7.872003129 . . . . . . . . 38 GLU H . 53619 1 58 . 1 . 1 54 54 GLU N N 15 121.7662112 . . . . . . . . 38 GLU N . 53619 1 59 . 1 . 1 55 55 ALA H H 1 8.566397003 . . . . . . . . 39 ALA H . 53619 1 60 . 1 . 1 55 55 ALA N N 15 121.9318197 . . . . . . . . 39 ALA N . 53619 1 61 . 1 . 1 56 56 LEU H H 1 8.319027509 . . . . . . . . 40 LEU H . 53619 1 62 . 1 . 1 56 56 LEU N N 15 119.5076525 . . . . . . . . 40 LEU N . 53619 1 63 . 1 . 1 57 57 GLU H H 1 7.602314243 . . . . . . . . 41 GLU H . 53619 1 64 . 1 . 1 57 57 GLU N N 15 119.2319453 . . . . . . . . 41 GLU N . 53619 1 65 . 1 . 1 58 58 LEU H H 1 7.671672279 . . . . . . . . 42 LEU H . 53619 1 66 . 1 . 1 58 58 LEU N N 15 121.124198 . . . . . . . . 42 LEU N . 53619 1 67 . 1 . 1 59 59 ILE H H 1 7.924448944 . . . . . . . . 43 ILE H . 53619 1 68 . 1 . 1 59 59 ILE N N 15 119.7019423 . . . . . . . . 43 ILE N . 53619 1 69 . 1 . 1 60 60 ASN H H 1 8.648104202 . . . . . . . . 44 ASN H . 53619 1 70 . 1 . 1 60 60 ASN N N 15 118.8472808 . . . . . . . . 44 ASN N . 53619 1 71 . 1 . 1 61 61 GLY H H 1 7.882632487 . . . . . . . . 45 GLY H . 53619 1 72 . 1 . 1 61 61 GLY N N 15 110.1123426 . . . . . . . . 45 GLY N . 53619 1 73 . 1 . 1 62 62 TYR H H 1 8.01376809 . . . . . . . . 46 TYR H . 53619 1 74 . 1 . 1 62 62 TYR N N 15 122.6649264 . . . . . . . . 46 TYR N . 53619 1 75 . 1 . 1 63 63 ILE H H 1 8.553727522 . . . . . . . . 47 ILE H . 53619 1 76 . 1 . 1 63 63 ILE N N 15 118.7938086 . . . . . . . . 47 ILE N . 53619 1 77 . 1 . 1 64 64 GLN H H 1 7.705589412 . . . . . . . . 48 GLN H . 53619 1 78 . 1 . 1 64 64 GLN N N 15 117.4754128 . . . . . . . . 48 GLN N . 53619 1 79 . 1 . 1 65 65 LYS H H 1 7.969888903 . . . . . . . . 49 LYS H . 53619 1 80 . 1 . 1 65 65 LYS N N 15 120.1599462 . . . . . . . . 49 LYS N . 53619 1 81 . 1 . 1 66 66 ILE H H 1 8.094291767 . . . . . . . . 50 ILE H . 53619 1 82 . 1 . 1 66 66 ILE N N 15 120.0234913 . . . . . . . . 50 ILE N . 53619 1 83 . 1 . 1 67 67 LYS H H 1 8.949142584 . . . . . . . . 51 LYS H . 53619 1 84 . 1 . 1 67 67 LYS N N 15 120.8915051 . . . . . . . . 51 LYS N . 53619 1 85 . 1 . 1 68 68 SER H H 1 8.068757952 . . . . . . . . 52 SER H . 53619 1 86 . 1 . 1 68 68 SER N N 15 111.5306883 . . . . . . . . 52 SER N . 53619 1 87 . 1 . 1 69 69 GLY H H 1 7.743516562 . . . . . . . . 53 GLY H . 53619 1 88 . 1 . 1 69 69 GLY N N 15 110.2690931 . . . . . . . . 53 GLY N . 53619 1 89 . 1 . 1 70 70 GLU H H 1 8.185830152 . . . . . . . . 54 GLU H . 53619 1 90 . 1 . 1 70 70 GLU N N 15 121.659029 . . . . . . . . 54 GLU N . 53619 1 91 . 1 . 1 71 71 GLU H H 1 7.303796291 . . . . . . . . 55 GLU H . 53619 1 92 . 1 . 1 71 71 GLU N N 15 114.3376878 . . . . . . . . 55 GLU N . 53619 1 93 . 1 . 1 72 72 ASP H H 1 8.26877627 . . . . . . . . 56 ASP H . 53619 1 94 . 1 . 1 72 72 ASP N N 15 118.5733959 . . . . . . . . 56 ASP N . 53619 1 95 . 1 . 1 73 73 PHE H H 1 9.010230527 . . . . . . . . 57 PHE H . 53619 1 96 . 1 . 1 73 73 PHE N N 15 122.1910217 . . . . . . . . 57 PHE N . 53619 1 97 . 1 . 1 74 74 GLU H H 1 8.892277026 . . . . . . . . 58 GLU H . 53619 1 98 . 1 . 1 74 74 GLU N N 15 116.6521139 . . . . . . . . 58 GLU N . 53619 1 99 . 1 . 1 75 75 SER H H 1 8.019236878 . . . . . . . . 59 SER H . 53619 1 100 . 1 . 1 75 75 SER N N 15 115.9760583 . . . . . . . . 59 SER N . 53619 1 101 . 1 . 1 76 76 LEU H H 1 7.641316598 . . . . . . . . 60 LEU H . 53619 1 102 . 1 . 1 76 76 LEU N N 15 120.7924432 . . . . . . . . 60 LEU N . 53619 1 103 . 1 . 1 77 77 ALA H H 1 8.723299423 . . . . . . . . 61 ALA H . 53619 1 104 . 1 . 1 77 77 ALA N N 15 122.5640532 . . . . . . . . 61 ALA N . 53619 1 105 . 1 . 1 78 78 SER H H 1 7.6256876 . . . . . . . . 62 SER H . 53619 1 106 . 1 . 1 78 78 SER N N 15 108.4455315 . . . . . . . . 62 SER N . 53619 1 107 . 1 . 1 79 79 GLN H H 1 6.787128242 . . . . . . . . 63 GLN H . 53619 1 108 . 1 . 1 79 79 GLN N N 15 115.0671725 . . . . . . . . 63 GLN N . 53619 1 109 . 1 . 1 80 80 PHE H H 1 8.056167106 . . . . . . . . 64 PHE H . 53619 1 110 . 1 . 1 80 80 PHE N N 15 112.59866 . . . . . . . . 64 PHE N . 53619 1 111 . 1 . 1 81 81 SER H H 1 7.778424498 . . . . . . . . 65 SER H . 53619 1 112 . 1 . 1 81 81 SER N N 15 111.371718 . . . . . . . . 65 SER N . 53619 1 113 . 1 . 1 82 82 ASP H H 1 9.856721249 . . . . . . . . 66 ASP H . 53619 1 114 . 1 . 1 82 82 ASP N N 15 124.6529495 . . . . . . . . 66 ASP N . 53619 1 115 . 1 . 1 83 83 CYS H H 1 8.046003981 . . . . . . . . 67 CYS H . 53619 1 116 . 1 . 1 83 83 CYS N N 15 123.1432422 . . . . . . . . 67 CYS N . 53619 1 117 . 1 . 1 84 84 SER H H 1 8.778928545 . . . . . . . . 68 SER H . 53619 1 118 . 1 . 1 84 84 SER N N 15 127.2814922 . . . . . . . . 68 SER N . 53619 1 119 . 1 . 1 85 85 SER H H 1 9.779530753 . . . . . . . . 69 SER H . 53619 1 120 . 1 . 1 85 85 SER N N 15 123.4728396 . . . . . . . . 69 SER N . 53619 1 121 . 1 . 1 86 86 ALA H H 1 8.48499577 . . . . . . . . 70 ALA H . 53619 1 122 . 1 . 1 86 86 ALA N N 15 132.1731484 . . . . . . . . 70 ALA N . 53619 1 123 . 1 . 1 87 87 LYS H H 1 6.965386338 . . . . . . . . 71 LYS H . 53619 1 124 . 1 . 1 87 87 LYS N N 15 113.8014742 . . . . . . . . 71 LYS N . 53619 1 125 . 1 . 1 88 88 ALA H H 1 7.671822241 . . . . . . . . 72 ALA H . 53619 1 126 . 1 . 1 88 88 ALA N N 15 124.2741724 . . . . . . . . 72 ALA N . 53619 1 127 . 1 . 1 89 89 ARG H H 1 7.999324546 . . . . . . . . 73 ARG H . 53619 1 128 . 1 . 1 89 89 ARG N N 15 115.2099312 . . . . . . . . 73 ARG N . 53619 1 129 . 1 . 1 91 91 ASP H H 1 7.091641122 . . . . . . . . 75 ASP H . 53619 1 130 . 1 . 1 91 91 ASP N N 15 118.6206768 . . . . . . . . 75 ASP N . 53619 1 131 . 1 . 1 92 92 LEU H H 1 8.695880627 . . . . . . . . 76 LEU H . 53619 1 132 . 1 . 1 92 92 LEU N N 15 125.6680618 . . . . . . . . 76 LEU N . 53619 1 133 . 1 . 1 93 93 GLY H H 1 8.229983428 . . . . . . . . 77 GLY H . 53619 1 134 . 1 . 1 93 93 GLY N N 15 108.9120136 . . . . . . . . 77 GLY N . 53619 1 135 . 1 . 1 94 94 ALA H H 1 8.041569841 . . . . . . . . 78 ALA H . 53619 1 136 . 1 . 1 94 94 ALA N N 15 119.1989172 . . . . . . . . 78 ALA N . 53619 1 137 . 1 . 1 95 95 PHE H H 1 8.850562773 . . . . . . . . 79 PHE H . 53619 1 138 . 1 . 1 95 95 PHE N N 15 117.7413795 . . . . . . . . 79 PHE N . 53619 1 139 . 1 . 1 96 96 SER H H 1 8.403835214 . . . . . . . . 80 SER H . 53619 1 140 . 1 . 1 96 96 SER N N 15 113.8178009 . . . . . . . . 80 SER N . 53619 1 141 . 1 . 1 97 97 ARG H H 1 8.839004335 . . . . . . . . 81 ARG H . 53619 1 142 . 1 . 1 97 97 ARG N N 15 121.3778563 . . . . . . . . 81 ARG N . 53619 1 143 . 1 . 1 98 98 GLY H H 1 10.23301735 . . . . . . . . 82 GLY H . 53619 1 144 . 1 . 1 98 98 GLY N N 15 112.6377381 . . . . . . . . 82 GLY N . 53619 1 145 . 1 . 1 99 99 GLN H H 1 7.789082478 . . . . . . . . 83 GLN H . 53619 1 146 . 1 . 1 99 99 GLN N N 15 118.9358697 . . . . . . . . 83 GLN N . 53619 1 147 . 1 . 1 100 100 MET H H 1 9.03651582 . . . . . . . . 84 MET H . 53619 1 148 . 1 . 1 100 100 MET N N 15 118.225123 . . . . . . . . 84 MET N . 53619 1 149 . 1 . 1 101 101 GLN H H 1 8.402410394 . . . . . . . . 85 GLN H . 53619 1 150 . 1 . 1 101 101 GLN N N 15 118.4441441 . . . . . . . . 85 GLN N . 53619 1 151 . 1 . 1 104 104 PHE H H 1 6.894128506 . . . . . . . . 88 PHE H . 53619 1 152 . 1 . 1 104 104 PHE N N 15 116.3520592 . . . . . . . . 88 PHE N . 53619 1 153 . 1 . 1 105 105 GLU H H 1 8.663551778 . . . . . . . . 89 GLU H . 53619 1 154 . 1 . 1 105 105 GLU N N 15 123.0558153 . . . . . . . . 89 GLU N . 53619 1 155 . 1 . 1 106 106 ASP H H 1 9.080897923 . . . . . . . . 90 ASP H . 53619 1 156 . 1 . 1 106 106 ASP N N 15 118.8076274 . . . . . . . . 90 ASP N . 53619 1 157 . 1 . 1 107 107 ALA H H 1 7.059543395 . . . . . . . . 91 ALA H . 53619 1 158 . 1 . 1 107 107 ALA N N 15 118.9895612 . . . . . . . . 91 ALA N . 53619 1 159 . 1 . 1 108 108 SER H H 1 7.852516532 . . . . . . . . 92 SER H . 53619 1 160 . 1 . 1 108 108 SER N N 15 113.8507479 . . . . . . . . 92 SER N . 53619 1 161 . 1 . 1 109 109 PHE H H 1 8.180492098 . . . . . . . . 93 PHE H . 53619 1 162 . 1 . 1 109 109 PHE N N 15 115.125962 . . . . . . . . 93 PHE N . 53619 1 163 . 1 . 1 110 110 ALA H H 1 6.903648852 . . . . . . . . 94 ALA H . 53619 1 164 . 1 . 1 110 110 ALA N N 15 118.9698734 . . . . . . . . 94 ALA N . 53619 1 165 . 1 . 1 111 111 LEU H H 1 6.862716714 . . . . . . . . 95 LEU H . 53619 1 166 . 1 . 1 111 111 LEU N N 15 120.0236501 . . . . . . . . 95 LEU N . 53619 1 167 . 1 . 1 112 112 ARG H H 1 8.796590338 . . . . . . . . 96 ARG H . 53619 1 168 . 1 . 1 112 112 ARG N N 15 122.0054098 . . . . . . . . 96 ARG N . 53619 1 169 . 1 . 1 113 113 THR H H 1 8.412217048 . . . . . . . . 97 THR H . 53619 1 170 . 1 . 1 113 113 THR N N 15 116.9515578 . . . . . . . . 97 THR N . 53619 1 171 . 1 . 1 114 114 GLY H H 1 8.867040895 . . . . . . . . 98 GLY H . 53619 1 172 . 1 . 1 114 114 GLY N N 15 115.5896816 . . . . . . . . 98 GLY N . 53619 1 173 . 1 . 1 115 115 GLU H H 1 8.088329531 . . . . . . . . 99 GLU H . 53619 1 174 . 1 . 1 115 115 GLU N N 15 122.1254675 . . . . . . . . 99 GLU N . 53619 1 175 . 1 . 1 116 116 MET H H 1 8.159876153 . . . . . . . . 100 MET H . 53619 1 176 . 1 . 1 116 116 MET N N 15 123.076432 . . . . . . . . 100 MET N . 53619 1 177 . 1 . 1 117 117 SER H H 1 9.627704523 . . . . . . . . 101 SER H . 53619 1 178 . 1 . 1 117 117 SER N N 15 123.5763011 . . . . . . . . 101 SER N . 53619 1 179 . 1 . 1 118 118 GLY H H 1 7.704442272 . . . . . . . . 102 GLY H . 53619 1 180 . 1 . 1 118 118 GLY N N 15 103.1439234 . . . . . . . . 102 GLY N . 53619 1 181 . 1 . 1 120 120 VAL H H 1 9.152198042 . . . . . . . . 104 VAL H . 53619 1 182 . 1 . 1 120 120 VAL N N 15 127.3751678 . . . . . . . . 104 VAL N . 53619 1 183 . 1 . 1 121 121 PHE H H 1 9.033718641 . . . . . . . . 105 PHE H . 53619 1 184 . 1 . 1 121 121 PHE N N 15 127.8686423 . . . . . . . . 105 PHE N . 53619 1 185 . 1 . 1 122 122 THR H H 1 8.989933467 . . . . . . . . 106 THR H . 53619 1 186 . 1 . 1 122 122 THR N N 15 112.7649892 . . . . . . . . 106 THR N . 53619 1 187 . 1 . 1 123 123 ASP H H 1 8.928150527 . . . . . . . . 107 ASP H . 53619 1 188 . 1 . 1 123 123 ASP N N 15 117.6655982 . . . . . . . . 107 ASP N . 53619 1 189 . 1 . 1 124 124 SER H H 1 9.032535888 . . . . . . . . 108 SER H . 53619 1 190 . 1 . 1 124 124 SER N N 15 114.8395424 . . . . . . . . 108 SER N . 53619 1 191 . 1 . 1 125 125 GLY H H 1 7.614268001 . . . . . . . . 109 GLY H . 53619 1 192 . 1 . 1 125 125 GLY N N 15 110.4438725 . . . . . . . . 109 GLY N . 53619 1 193 . 1 . 1 126 126 ILE H H 1 8.252381033 . . . . . . . . 110 ILE H . 53619 1 194 . 1 . 1 126 126 ILE N N 15 123.3064783 . . . . . . . . 110 ILE N . 53619 1 195 . 1 . 1 127 127 HIS H H 1 9.849247452 . . . . . . . . 111 HIS H . 53619 1 196 . 1 . 1 127 127 HIS N N 15 124.4565216 . . . . . . . . 111 HIS N . 53619 1 197 . 1 . 1 128 128 ILE H H 1 8.476808181 . . . . . . . . 112 ILE H . 53619 1 198 . 1 . 1 128 128 ILE N N 15 115.8735053 . . . . . . . . 112 ILE N . 53619 1 199 . 1 . 1 129 129 ILE H H 1 8.737329172 . . . . . . . . 113 ILE H . 53619 1 200 . 1 . 1 129 129 ILE N N 15 125.5485865 . . . . . . . . 113 ILE N . 53619 1 201 . 1 . 1 130 130 LEU H H 1 8.745182789 . . . . . . . . 114 LEU H . 53619 1 202 . 1 . 1 130 130 LEU N N 15 128.7662122 . . . . . . . . 114 LEU N . 53619 1 203 . 1 . 1 131 131 ARG H H 1 8.006602327 . . . . . . . . 115 ARG H . 53619 1 204 . 1 . 1 131 131 ARG N N 15 127.3719659 . . . . . . . . 115 ARG N . 53619 1 205 . 1 . 1 132 132 THR H H 1 8.997596848 . . . . . . . . 116 THR H . 53619 1 206 . 1 . 1 132 132 THR N N 15 120.9758544 . . . . . . . . 116 THR N . 53619 1 207 . 1 . 1 133 133 GLU H H 1 7.890832735 . . . . . . . . 117 GLU H . 53619 1 208 . 1 . 1 133 133 GLU N N 15 126.1206094 . . . . . . . . 117 GLU N . 53619 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53619 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_250_uM_ligand _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 2 250uM . . . 53619 2 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 2 $software_2 . . 53619 2 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 23 23 ALA H H 1 8.537156736 . . . . . . . . 7 ALA H . 53619 2 2 . 1 . 1 23 23 ALA N N 15 122.5288204 . . . . . . . . 7 ALA N . 53619 2 3 . 1 . 1 24 24 ARG H H 1 7.635102998 . . . . . . . . 8 ARG H . 53619 2 4 . 1 . 1 24 24 ARG N N 15 115.4781647 . . . . . . . . 8 ARG N . 53619 2 5 . 1 . 1 25 25 VAL H H 1 7.788325269 . . . . . . . . 9 VAL H . 53619 2 6 . 1 . 1 25 25 VAL N N 15 113.8144485 . . . . . . . . 9 VAL N . 53619 2 7 . 1 . 1 26 26 ARG H H 1 8.131416394 . . . . . . . . 10 ARG H . 53619 2 8 . 1 . 1 26 26 ARG N N 15 120.8115699 . . . . . . . . 10 ARG N . 53619 2 9 . 1 . 1 27 27 CYS H H 1 7.160840313 . . . . . . . . 11 CYS H . 53619 2 10 . 1 . 1 27 27 CYS N N 15 117.5879368 . . . . . . . . 11 CYS N . 53619 2 11 . 1 . 1 28 28 SER H H 1 9.289794578 . . . . . . . . 12 SER H . 53619 2 12 . 1 . 1 28 28 SER N N 15 116.4875279 . . . . . . . . 12 SER N . 53619 2 13 . 1 . 1 29 29 HIS H H 1 9.725315818 . . . . . . . . 13 HIS H . 53619 2 14 . 1 . 1 29 29 HIS N N 15 120.0928705 . . . . . . . . 13 HIS N . 53619 2 15 . 1 . 1 30 30 LEU H H 1 8.83894232 . . . . . . . . 14 LEU H . 53619 2 16 . 1 . 1 30 30 LEU N N 15 125.2087654 . . . . . . . . 14 LEU N . 53619 2 17 . 1 . 1 31 31 LEU H H 1 8.02090905 . . . . . . . . 15 LEU H . 53619 2 18 . 1 . 1 31 31 LEU N N 15 127.1829008 . . . . . . . . 15 LEU N . 53619 2 19 . 1 . 1 32 32 VAL H H 1 9.45762878 . . . . . . . . 16 VAL H . 53619 2 20 . 1 . 1 32 32 VAL N N 15 128.2428674 . . . . . . . . 16 VAL N . 53619 2 21 . 1 . 1 33 33 LYS H H 1 9.059915047 . . . . . . . . 17 LYS H . 53619 2 22 . 1 . 1 33 33 LYS N N 15 125.4933729 . . . . . . . . 17 LYS N . 53619 2 23 . 1 . 1 34 34 HIS H H 1 8.291588873 . . . . . . . . 18 HIS H . 53619 2 24 . 1 . 1 34 34 HIS N N 15 114.1000248 . . . . . . . . 18 HIS N . 53619 2 25 . 1 . 1 35 35 SER H H 1 9.436696136 . . . . . . . . 19 SER H . 53619 2 26 . 1 . 1 35 35 SER N N 15 113.7728465 . . . . . . . . 19 SER N . 53619 2 27 . 1 . 1 36 36 GLN H H 1 9.124087011 . . . . . . . . 20 GLN H . 53619 2 28 . 1 . 1 36 36 GLN N N 15 120.4673996 . . . . . . . . 20 GLN N . 53619 2 29 . 1 . 1 37 37 SER H H 1 7.783924826 . . . . . . . . 21 SER H . 53619 2 30 . 1 . 1 37 37 SER N N 15 121.277521 . . . . . . . . 21 SER N . 53619 2 31 . 1 . 1 38 38 ARG H H 1 8.020277999 . . . . . . . . 22 ARG H . 53619 2 32 . 1 . 1 38 38 ARG N N 15 123.0213332 . . . . . . . . 22 ARG N . 53619 2 33 . 1 . 1 41 41 SER H H 1 9.117576802 . . . . . . . . 25 SER H . 53619 2 34 . 1 . 1 41 41 SER N N 15 121.422756 . . . . . . . . 25 SER N . 53619 2 35 . 1 . 1 42 42 SER H H 1 8.892082904 . . . . . . . . 26 SER H . 53619 2 36 . 1 . 1 42 42 SER N N 15 118.9545301 . . . . . . . . 26 SER N . 53619 2 37 . 1 . 1 43 43 TRP H H 1 8.407070926 . . . . . . . . 27 TRP H . 53619 2 38 . 1 . 1 43 43 TRP N N 15 121.8549719 . . . . . . . . 27 TRP N . 53619 2 39 . 1 . 1 44 44 ARG H H 1 6.974310222 . . . . . . . . 28 ARG H . 53619 2 40 . 1 . 1 44 44 ARG N N 15 117.7897076 . . . . . . . . 28 ARG N . 53619 2 41 . 1 . 1 45 45 GLN H H 1 6.824492962 . . . . . . . . 29 GLN H . 53619 2 42 . 1 . 1 45 45 GLN N N 15 118.2598601 . . . . . . . . 29 GLN N . 53619 2 43 . 1 . 1 47 47 LYS H H 1 7.920232455 . . . . . . . . 31 LYS H . 53619 2 44 . 1 . 1 47 47 LYS N N 15 117.6466549 . . . . . . . . 31 LYS N . 53619 2 45 . 1 . 1 48 48 ILE H H 1 7.723082296 . . . . . . . . 32 ILE H . 53619 2 46 . 1 . 1 48 48 ILE N N 15 126.1275534 . . . . . . . . 32 ILE N . 53619 2 47 . 1 . 1 49 49 THR H H 1 8.10140432 . . . . . . . . 33 THR H . 53619 2 48 . 1 . 1 49 49 THR N N 15 116.3730369 . . . . . . . . 33 THR N . 53619 2 49 . 1 . 1 50 50 ARG H H 1 7.506074996 . . . . . . . . 34 ARG H . 53619 2 50 . 1 . 1 50 50 ARG N N 15 123.8250167 . . . . . . . . 34 ARG N . 53619 2 51 . 1 . 1 51 51 THR H H 1 8.939229778 . . . . . . . . 35 THR H . 53619 2 52 . 1 . 1 51 51 THR N N 15 113.5471404 . . . . . . . . 35 THR N . 53619 2 53 . 1 . 1 52 52 LYS H H 1 8.783335509 . . . . . . . . 36 LYS H . 53619 2 54 . 1 . 1 52 52 LYS N N 15 122.3690103 . . . . . . . . 36 LYS N . 53619 2 55 . 1 . 1 53 53 GLU H H 1 8.485843005 . . . . . . . . 37 GLU H . 53619 2 56 . 1 . 1 53 53 GLU N N 15 118.3529035 . . . . . . . . 37 GLU N . 53619 2 57 . 1 . 1 54 54 GLU H H 1 7.869929539 . . . . . . . . 38 GLU H . 53619 2 58 . 1 . 1 54 54 GLU N N 15 121.7396511 . . . . . . . . 38 GLU N . 53619 2 59 . 1 . 1 55 55 ALA H H 1 8.568070764 . . . . . . . . 39 ALA H . 53619 2 60 . 1 . 1 55 55 ALA N N 15 121.9320391 . . . . . . . . 39 ALA N . 53619 2 61 . 1 . 1 56 56 LEU H H 1 8.312985042 . . . . . . . . 40 LEU H . 53619 2 62 . 1 . 1 56 56 LEU N N 15 119.2248052 . . . . . . . . 40 LEU N . 53619 2 63 . 1 . 1 57 57 GLU H H 1 7.601905827 . . . . . . . . 41 GLU H . 53619 2 64 . 1 . 1 57 57 GLU N N 15 119.2471007 . . . . . . . . 41 GLU N . 53619 2 65 . 1 . 1 58 58 LEU H H 1 7.671839117 . . . . . . . . 42 LEU H . 53619 2 66 . 1 . 1 58 58 LEU N N 15 121.1184272 . . . . . . . . 42 LEU N . 53619 2 67 . 1 . 1 59 59 ILE H H 1 7.924888867 . . . . . . . . 43 ILE H . 53619 2 68 . 1 . 1 59 59 ILE N N 15 119.6798663 . . . . . . . . 43 ILE N . 53619 2 69 . 1 . 1 60 60 ASN H H 1 8.644976181 . . . . . . . . 44 ASN H . 53619 2 70 . 1 . 1 60 60 ASN N N 15 118.8655556 . . . . . . . . 44 ASN N . 53619 2 71 . 1 . 1 61 61 GLY H H 1 7.882672215 . . . . . . . . 45 GLY H . 53619 2 72 . 1 . 1 61 61 GLY N N 15 110.1384476 . . . . . . . . 45 GLY N . 53619 2 73 . 1 . 1 62 62 TYR H H 1 8.01404191 . . . . . . . . 46 TYR H . 53619 2 74 . 1 . 1 62 62 TYR N N 15 122.6626118 . . . . . . . . 46 TYR N . 53619 2 75 . 1 . 1 63 63 ILE H H 1 8.549154598 . . . . . . . . 47 ILE H . 53619 2 76 . 1 . 1 63 63 ILE N N 15 118.7926506 . . . . . . . . 47 ILE N . 53619 2 77 . 1 . 1 64 64 GLN H H 1 7.705837719 . . . . . . . . 48 GLN H . 53619 2 78 . 1 . 1 64 64 GLN N N 15 117.4587599 . . . . . . . . 48 GLN N . 53619 2 79 . 1 . 1 65 65 LYS H H 1 7.969575046 . . . . . . . . 49 LYS H . 53619 2 80 . 1 . 1 65 65 LYS N N 15 120.1500023 . . . . . . . . 49 LYS N . 53619 2 81 . 1 . 1 66 66 ILE H H 1 8.092291063 . . . . . . . . 50 ILE H . 53619 2 82 . 1 . 1 66 66 ILE N N 15 120.0290426 . . . . . . . . 50 ILE N . 53619 2 83 . 1 . 1 67 67 LYS H H 1 8.948337042 . . . . . . . . 51 LYS H . 53619 2 84 . 1 . 1 67 67 LYS N N 15 120.8776797 . . . . . . . . 51 LYS N . 53619 2 85 . 1 . 1 68 68 SER H H 1 8.067153534 . . . . . . . . 52 SER H . 53619 2 86 . 1 . 1 68 68 SER N N 15 111.5219301 . . . . . . . . 52 SER N . 53619 2 87 . 1 . 1 69 69 GLY H H 1 7.742201294 . . . . . . . . 53 GLY H . 53619 2 88 . 1 . 1 69 69 GLY N N 15 110.2580641 . . . . . . . . 53 GLY N . 53619 2 89 . 1 . 1 70 70 GLU H H 1 8.183908498 . . . . . . . . 54 GLU H . 53619 2 90 . 1 . 1 70 70 GLU N N 15 121.6378953 . . . . . . . . 54 GLU N . 53619 2 91 . 1 . 1 71 71 GLU H H 1 7.303257155 . . . . . . . . 55 GLU H . 53619 2 92 . 1 . 1 71 71 GLU N N 15 114.3357647 . . . . . . . . 55 GLU N . 53619 2 93 . 1 . 1 72 72 ASP H H 1 8.269744834 . . . . . . . . 56 ASP H . 53619 2 94 . 1 . 1 72 72 ASP N N 15 118.5783525 . . . . . . . . 56 ASP N . 53619 2 95 . 1 . 1 73 73 PHE H H 1 9.014020392 . . . . . . . . 57 PHE H . 53619 2 96 . 1 . 1 73 73 PHE N N 15 122.2106393 . . . . . . . . 57 PHE N . 53619 2 97 . 1 . 1 74 74 GLU H H 1 8.891395279 . . . . . . . . 58 GLU H . 53619 2 98 . 1 . 1 74 74 GLU N N 15 116.6460513 . . . . . . . . 58 GLU N . 53619 2 99 . 1 . 1 75 75 SER H H 1 8.02085137 . . . . . . . . 59 SER H . 53619 2 100 . 1 . 1 75 75 SER N N 15 115.9959007 . . . . . . . . 59 SER N . 53619 2 101 . 1 . 1 76 76 LEU H H 1 7.641265357 . . . . . . . . 60 LEU H . 53619 2 102 . 1 . 1 76 76 LEU N N 15 120.7826721 . . . . . . . . 60 LEU N . 53619 2 103 . 1 . 1 77 77 ALA H H 1 8.721988723 . . . . . . . . 61 ALA H . 53619 2 104 . 1 . 1 77 77 ALA N N 15 122.5488466 . . . . . . . . 61 ALA N . 53619 2 105 . 1 . 1 78 78 SER H H 1 7.626827967 . . . . . . . . 62 SER H . 53619 2 106 . 1 . 1 78 78 SER N N 15 108.4580146 . . . . . . . . 62 SER N . 53619 2 107 . 1 . 1 79 79 GLN H H 1 6.786852829 . . . . . . . . 63 GLN H . 53619 2 108 . 1 . 1 79 79 GLN N N 15 115.0304981 . . . . . . . . 63 GLN N . 53619 2 109 . 1 . 1 80 80 PHE H H 1 8.061811024 . . . . . . . . 64 PHE H . 53619 2 110 . 1 . 1 80 80 PHE N N 15 112.6001324 . . . . . . . . 64 PHE N . 53619 2 111 . 1 . 1 81 81 SER H H 1 7.777649101 . . . . . . . . 65 SER H . 53619 2 112 . 1 . 1 81 81 SER N N 15 111.3612323 . . . . . . . . 65 SER N . 53619 2 113 . 1 . 1 82 82 ASP H H 1 9.853368246 . . . . . . . . 66 ASP H . 53619 2 114 . 1 . 1 82 82 ASP N N 15 124.6123953 . . . . . . . . 66 ASP N . 53619 2 115 . 1 . 1 83 83 CYS H H 1 8.045616692 . . . . . . . . 67 CYS H . 53619 2 116 . 1 . 1 83 83 CYS N N 15 123.1054109 . . . . . . . . 67 CYS N . 53619 2 117 . 1 . 1 84 84 SER H H 1 8.737637635 . . . . . . . . 68 SER H . 53619 2 118 . 1 . 1 84 84 SER N N 15 127.224283 . . . . . . . . 68 SER N . 53619 2 119 . 1 . 1 85 85 SER H H 1 9.780988069 . . . . . . . . 69 SER H . 53619 2 120 . 1 . 1 85 85 SER N N 15 123.4049824 . . . . . . . . 69 SER N . 53619 2 121 . 1 . 1 86 86 ALA H H 1 8.472804115 . . . . . . . . 70 ALA H . 53619 2 122 . 1 . 1 86 86 ALA N N 15 132.1672754 . . . . . . . . 70 ALA N . 53619 2 123 . 1 . 1 87 87 LYS H H 1 6.972801329 . . . . . . . . 71 LYS H . 53619 2 124 . 1 . 1 87 87 LYS N N 15 113.8318173 . . . . . . . . 71 LYS N . 53619 2 125 . 1 . 1 88 88 ALA H H 1 7.66683542 . . . . . . . . 72 ALA H . 53619 2 126 . 1 . 1 88 88 ALA N N 15 124.2393631 . . . . . . . . 72 ALA N . 53619 2 127 . 1 . 1 89 89 ARG H H 1 7.99983088 . . . . . . . . 73 ARG H . 53619 2 128 . 1 . 1 89 89 ARG N N 15 115.2415406 . . . . . . . . 73 ARG N . 53619 2 129 . 1 . 1 91 91 ASP H H 1 7.098362924 . . . . . . . . 75 ASP H . 53619 2 130 . 1 . 1 91 91 ASP N N 15 118.6664444 . . . . . . . . 75 ASP N . 53619 2 131 . 1 . 1 92 92 LEU H H 1 8.70957893 . . . . . . . . 76 LEU H . 53619 2 132 . 1 . 1 92 92 LEU N N 15 125.582519 . . . . . . . . 76 LEU N . 53619 2 133 . 1 . 1 93 93 GLY H H 1 8.234809393 . . . . . . . . 77 GLY H . 53619 2 134 . 1 . 1 93 93 GLY N N 15 108.8681461 . . . . . . . . 77 GLY N . 53619 2 135 . 1 . 1 94 94 ALA H H 1 8.041039938 . . . . . . . . 78 ALA H . 53619 2 136 . 1 . 1 94 94 ALA N N 15 119.2058273 . . . . . . . . 78 ALA N . 53619 2 137 . 1 . 1 95 95 PHE H H 1 8.850542906 . . . . . . . . 79 PHE H . 53619 2 138 . 1 . 1 95 95 PHE N N 15 117.7220634 . . . . . . . . 79 PHE N . 53619 2 139 . 1 . 1 96 96 SER H H 1 8.407490711 . . . . . . . . 80 SER H . 53619 2 140 . 1 . 1 96 96 SER N N 15 113.8451522 . . . . . . . . 80 SER N . 53619 2 141 . 1 . 1 97 97 ARG H H 1 8.837250784 . . . . . . . . 81 ARG H . 53619 2 142 . 1 . 1 97 97 ARG N N 15 121.3872951 . . . . . . . . 81 ARG N . 53619 2 143 . 1 . 1 98 98 GLY H H 1 10.23184839 . . . . . . . . 82 GLY H . 53619 2 144 . 1 . 1 98 98 GLY N N 15 112.5535274 . . . . . . . . 82 GLY N . 53619 2 145 . 1 . 1 99 99 GLN H H 1 7.786408828 . . . . . . . . 83 GLN H . 53619 2 146 . 1 . 1 99 99 GLN N N 15 118.892907 . . . . . . . . 83 GLN N . 53619 2 147 . 1 . 1 100 100 MET H H 1 9.040917854 . . . . . . . . 84 MET H . 53619 2 148 . 1 . 1 100 100 MET N N 15 118.1829978 . . . . . . . . 84 MET N . 53619 2 149 . 1 . 1 104 104 PHE H H 1 6.918037743 . . . . . . . . 88 PHE H . 53619 2 150 . 1 . 1 104 104 PHE N N 15 116.3255741 . . . . . . . . 88 PHE N . 53619 2 151 . 1 . 1 105 105 GLU H H 1 8.637966115 . . . . . . . . 89 GLU H . 53619 2 152 . 1 . 1 105 105 GLU N N 15 123.0452055 . . . . . . . . 89 GLU N . 53619 2 153 . 1 . 1 106 106 ASP H H 1 9.098705469 . . . . . . . . 90 ASP H . 53619 2 154 . 1 . 1 106 106 ASP N N 15 118.8058578 . . . . . . . . 90 ASP N . 53619 2 155 . 1 . 1 107 107 ALA H H 1 7.058323743 . . . . . . . . 91 ALA H . 53619 2 156 . 1 . 1 107 107 ALA N N 15 118.9835706 . . . . . . . . 91 ALA N . 53619 2 157 . 1 . 1 108 108 SER H H 1 7.846152516 . . . . . . . . 92 SER H . 53619 2 158 . 1 . 1 108 108 SER N N 15 113.8011388 . . . . . . . . 92 SER N . 53619 2 159 . 1 . 1 109 109 PHE H H 1 8.176244614 . . . . . . . . 93 PHE H . 53619 2 160 . 1 . 1 109 109 PHE N N 15 115.1115975 . . . . . . . . 93 PHE N . 53619 2 161 . 1 . 1 110 110 ALA H H 1 6.908344753 . . . . . . . . 94 ALA H . 53619 2 162 . 1 . 1 110 110 ALA N N 15 118.9723507 . . . . . . . . 94 ALA N . 53619 2 163 . 1 . 1 111 111 LEU H H 1 6.862026629 . . . . . . . . 95 LEU H . 53619 2 164 . 1 . 1 111 111 LEU N N 15 120.016809 . . . . . . . . 95 LEU N . 53619 2 165 . 1 . 1 112 112 ARG H H 1 8.793351773 . . . . . . . . 96 ARG H . 53619 2 166 . 1 . 1 112 112 ARG N N 15 122.0369536 . . . . . . . . 96 ARG N . 53619 2 167 . 1 . 1 113 113 THR H H 1 8.412453701 . . . . . . . . 97 THR H . 53619 2 168 . 1 . 1 113 113 THR N N 15 116.9436219 . . . . . . . . 97 THR N . 53619 2 169 . 1 . 1 114 114 GLY H H 1 8.866187024 . . . . . . . . 98 GLY H . 53619 2 170 . 1 . 1 114 114 GLY N N 15 115.5594377 . . . . . . . . 98 GLY N . 53619 2 171 . 1 . 1 115 115 GLU H H 1 8.087158164 . . . . . . . . 99 GLU H . 53619 2 172 . 1 . 1 115 115 GLU N N 15 122.1126525 . . . . . . . . 99 GLU N . 53619 2 173 . 1 . 1 116 116 MET H H 1 8.161125157 . . . . . . . . 100 MET H . 53619 2 174 . 1 . 1 116 116 MET N N 15 123.035403 . . . . . . . . 100 MET N . 53619 2 175 . 1 . 1 117 117 SER H H 1 9.623256525 . . . . . . . . 101 SER H . 53619 2 176 . 1 . 1 117 117 SER N N 15 123.5654637 . . . . . . . . 101 SER N . 53619 2 177 . 1 . 1 118 118 GLY H H 1 7.707539192 . . . . . . . . 102 GLY H . 53619 2 178 . 1 . 1 118 118 GLY N N 15 103.1260719 . . . . . . . . 102 GLY N . 53619 2 179 . 1 . 1 120 120 VAL H H 1 9.145498891 . . . . . . . . 104 VAL H . 53619 2 180 . 1 . 1 120 120 VAL N N 15 127.3363347 . . . . . . . . 104 VAL N . 53619 2 181 . 1 . 1 121 121 PHE H H 1 9.03374917 . . . . . . . . 105 PHE H . 53619 2 182 . 1 . 1 121 121 PHE N N 15 127.9032053 . . . . . . . . 105 PHE N . 53619 2 183 . 1 . 1 122 122 THR H H 1 8.98545195 . . . . . . . . 106 THR H . 53619 2 184 . 1 . 1 122 122 THR N N 15 112.7670752 . . . . . . . . 106 THR N . 53619 2 185 . 1 . 1 123 123 ASP H H 1 8.943326939 . . . . . . . . 107 ASP H . 53619 2 186 . 1 . 1 123 123 ASP N N 15 117.6787691 . . . . . . . . 107 ASP N . 53619 2 187 . 1 . 1 124 124 SER H H 1 9.012821274 . . . . . . . . 108 SER H . 53619 2 188 . 1 . 1 124 124 SER N N 15 114.8180964 . . . . . . . . 108 SER N . 53619 2 189 . 1 . 1 125 125 GLY H H 1 7.607199065 . . . . . . . . 109 GLY H . 53619 2 190 . 1 . 1 125 125 GLY N N 15 110.4380106 . . . . . . . . 109 GLY N . 53619 2 191 . 1 . 1 126 126 ILE H H 1 8.242366953 . . . . . . . . 110 ILE H . 53619 2 192 . 1 . 1 126 126 ILE N N 15 123.2768054 . . . . . . . . 110 ILE N . 53619 2 193 . 1 . 1 127 127 HIS H H 1 9.838538468 . . . . . . . . 111 HIS H . 53619 2 194 . 1 . 1 127 127 HIS N N 15 124.3646257 . . . . . . . . 111 HIS N . 53619 2 195 . 1 . 1 128 128 ILE H H 1 8.462249237 . . . . . . . . 112 ILE H . 53619 2 196 . 1 . 1 128 128 ILE N N 15 115.7546999 . . . . . . . . 112 ILE N . 53619 2 197 . 1 . 1 129 129 ILE H H 1 8.72383128 . . . . . . . . 113 ILE H . 53619 2 198 . 1 . 1 129 129 ILE N N 15 125.5059264 . . . . . . . . 113 ILE N . 53619 2 199 . 1 . 1 130 130 LEU H H 1 8.741860552 . . . . . . . . 114 LEU H . 53619 2 200 . 1 . 1 130 130 LEU N N 15 128.7439705 . . . . . . . . 114 LEU N . 53619 2 201 . 1 . 1 131 131 ARG H H 1 8.007514463 . . . . . . . . 115 ARG H . 53619 2 202 . 1 . 1 131 131 ARG N N 15 127.3915153 . . . . . . . . 115 ARG N . 53619 2 203 . 1 . 1 132 132 THR H H 1 9.002961153 . . . . . . . . 116 THR H . 53619 2 204 . 1 . 1 132 132 THR N N 15 120.9577025 . . . . . . . . 116 THR N . 53619 2 205 . 1 . 1 133 133 GLU H H 1 7.892026603 . . . . . . . . 117 GLU H . 53619 2 206 . 1 . 1 133 133 GLU N N 15 126.1333101 . . . . . . . . 117 GLU N . 53619 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53619 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_500_uM_ligand _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 3 500uM . . . 53619 3 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 2 $software_2 . . 53619 3 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 23 23 ALA H H 1 8.537484891 . . . . . . . . 7 ALA H . 53619 3 2 . 1 . 1 23 23 ALA N N 15 122.5232611 . . . . . . . . 7 ALA N . 53619 3 3 . 1 . 1 24 24 ARG H H 1 7.634044481 . . . . . . . . 8 ARG H . 53619 3 4 . 1 . 1 24 24 ARG N N 15 115.466282 . . . . . . . . 8 ARG N . 53619 3 5 . 1 . 1 25 25 VAL H H 1 7.79105409 . . . . . . . . 9 VAL H . 53619 3 6 . 1 . 1 25 25 VAL N N 15 113.7963675 . . . . . . . . 9 VAL N . 53619 3 7 . 1 . 1 27 27 CYS H H 1 7.159890363 . . . . . . . . 11 CYS H . 53619 3 8 . 1 . 1 27 27 CYS N N 15 117.5742582 . . . . . . . . 11 CYS N . 53619 3 9 . 1 . 1 28 28 SER H H 1 9.292761896 . . . . . . . . 12 SER H . 53619 3 10 . 1 . 1 28 28 SER N N 15 116.4790338 . . . . . . . . 12 SER N . 53619 3 11 . 1 . 1 29 29 HIS H H 1 9.71684624 . . . . . . . . 13 HIS H . 53619 3 12 . 1 . 1 29 29 HIS N N 15 120.1263402 . . . . . . . . 13 HIS N . 53619 3 13 . 1 . 1 30 30 LEU H H 1 8.833058357 . . . . . . . . 14 LEU H . 53619 3 14 . 1 . 1 30 30 LEU N N 15 125.2243172 . . . . . . . . 14 LEU N . 53619 3 15 . 1 . 1 31 31 LEU H H 1 8.025526122 . . . . . . . . 15 LEU H . 53619 3 16 . 1 . 1 31 31 LEU N N 15 127.0549431 . . . . . . . . 15 LEU N . 53619 3 17 . 1 . 1 32 32 VAL H H 1 9.455045059 . . . . . . . . 16 VAL H . 53619 3 18 . 1 . 1 32 32 VAL N N 15 128.2502914 . . . . . . . . 16 VAL N . 53619 3 19 . 1 . 1 33 33 LYS H H 1 9.052791894 . . . . . . . . 17 LYS H . 53619 3 20 . 1 . 1 33 33 LYS N N 15 125.4849297 . . . . . . . . 17 LYS N . 53619 3 21 . 1 . 1 34 34 HIS H H 1 8.28244149 . . . . . . . . 18 HIS H . 53619 3 22 . 1 . 1 34 34 HIS N N 15 114.0428782 . . . . . . . . 18 HIS N . 53619 3 23 . 1 . 1 35 35 SER H H 1 9.436289632 . . . . . . . . 19 SER H . 53619 3 24 . 1 . 1 35 35 SER N N 15 113.7967949 . . . . . . . . 19 SER N . 53619 3 25 . 1 . 1 36 36 GLN H H 1 9.124680091 . . . . . . . . 20 GLN H . 53619 3 26 . 1 . 1 36 36 GLN N N 15 120.4699322 . . . . . . . . 20 GLN N . 53619 3 27 . 1 . 1 37 37 SER H H 1 7.781187686 . . . . . . . . 21 SER H . 53619 3 28 . 1 . 1 37 37 SER N N 15 121.244416 . . . . . . . . 21 SER N . 53619 3 29 . 1 . 1 38 38 ARG H H 1 8.021041118 . . . . . . . . 22 ARG H . 53619 3 30 . 1 . 1 38 38 ARG N N 15 123.0222703 . . . . . . . . 22 ARG N . 53619 3 31 . 1 . 1 41 41 SER H H 1 9.118293599 . . . . . . . . 25 SER H . 53619 3 32 . 1 . 1 41 41 SER N N 15 121.4146586 . . . . . . . . 25 SER N . 53619 3 33 . 1 . 1 42 42 SER H H 1 8.894716974 . . . . . . . . 26 SER H . 53619 3 34 . 1 . 1 42 42 SER N N 15 118.9486633 . . . . . . . . 26 SER N . 53619 3 35 . 1 . 1 43 43 TRP H H 1 8.403976479 . . . . . . . . 27 TRP H . 53619 3 36 . 1 . 1 43 43 TRP N N 15 121.8479837 . . . . . . . . 27 TRP N . 53619 3 37 . 1 . 1 44 44 ARG H H 1 6.975134516 . . . . . . . . 28 ARG H . 53619 3 38 . 1 . 1 44 44 ARG N N 15 117.7450517 . . . . . . . . 28 ARG N . 53619 3 39 . 1 . 1 45 45 GLN H H 1 6.811066335 . . . . . . . . 29 GLN H . 53619 3 40 . 1 . 1 45 45 GLN N N 15 118.4108867 . . . . . . . . 29 GLN N . 53619 3 41 . 1 . 1 47 47 LYS H H 1 7.920254242 . . . . . . . . 31 LYS H . 53619 3 42 . 1 . 1 47 47 LYS N N 15 117.6323581 . . . . . . . . 31 LYS N . 53619 3 43 . 1 . 1 48 48 ILE H H 1 7.720770219 . . . . . . . . 32 ILE H . 53619 3 44 . 1 . 1 48 48 ILE N N 15 126.1146326 . . . . . . . . 32 ILE N . 53619 3 45 . 1 . 1 49 49 THR H H 1 8.096165701 . . . . . . . . 33 THR H . 53619 3 46 . 1 . 1 49 49 THR N N 15 116.3601778 . . . . . . . . 33 THR N . 53619 3 47 . 1 . 1 50 50 ARG H H 1 7.504763638 . . . . . . . . 34 ARG H . 53619 3 48 . 1 . 1 50 50 ARG N N 15 123.8156019 . . . . . . . . 34 ARG N . 53619 3 49 . 1 . 1 51 51 THR H H 1 8.940014585 . . . . . . . . 35 THR H . 53619 3 50 . 1 . 1 51 51 THR N N 15 113.5693266 . . . . . . . . 35 THR N . 53619 3 51 . 1 . 1 52 52 LYS H H 1 8.783677326 . . . . . . . . 36 LYS H . 53619 3 52 . 1 . 1 52 52 LYS N N 15 122.3599708 . . . . . . . . 36 LYS N . 53619 3 53 . 1 . 1 53 53 GLU H H 1 8.486953688 . . . . . . . . 37 GLU H . 53619 3 54 . 1 . 1 53 53 GLU N N 15 118.3346076 . . . . . . . . 37 GLU N . 53619 3 55 . 1 . 1 54 54 GLU H H 1 7.868126494 . . . . . . . . 38 GLU H . 53619 3 56 . 1 . 1 54 54 GLU N N 15 121.7644218 . . . . . . . . 38 GLU N . 53619 3 57 . 1 . 1 55 55 ALA H H 1 8.567698988 . . . . . . . . 39 ALA H . 53619 3 58 . 1 . 1 55 55 ALA N N 15 121.9361992 . . . . . . . . 39 ALA N . 53619 3 59 . 1 . 1 56 56 LEU H H 1 8.178839747 . . . . . . . . 40 LEU H . 53619 3 60 . 1 . 1 56 56 LEU N N 15 120.1609444 . . . . . . . . 40 LEU N . 53619 3 61 . 1 . 1 57 57 GLU H H 1 7.603170154 . . . . . . . . 41 GLU H . 53619 3 62 . 1 . 1 57 57 GLU N N 15 119.2406617 . . . . . . . . 41 GLU N . 53619 3 63 . 1 . 1 58 58 LEU H H 1 7.672449392 . . . . . . . . 42 LEU H . 53619 3 64 . 1 . 1 58 58 LEU N N 15 121.1153236 . . . . . . . . 42 LEU N . 53619 3 65 . 1 . 1 59 59 ILE H H 1 7.93071134 . . . . . . . . 43 ILE H . 53619 3 66 . 1 . 1 59 59 ILE N N 15 119.7507655 . . . . . . . . 43 ILE N . 53619 3 67 . 1 . 1 60 60 ASN H H 1 8.642441459 . . . . . . . . 44 ASN H . 53619 3 68 . 1 . 1 60 60 ASN N N 15 118.8681959 . . . . . . . . 44 ASN N . 53619 3 69 . 1 . 1 61 61 GLY H H 1 7.879920812 . . . . . . . . 45 GLY H . 53619 3 70 . 1 . 1 61 61 GLY N N 15 110.1355695 . . . . . . . . 45 GLY N . 53619 3 71 . 1 . 1 62 62 TYR H H 1 8.012402033 . . . . . . . . 46 TYR H . 53619 3 72 . 1 . 1 62 62 TYR N N 15 122.6253409 . . . . . . . . 46 TYR N . 53619 3 73 . 1 . 1 63 63 ILE H H 1 8.549626399 . . . . . . . . 47 ILE H . 53619 3 74 . 1 . 1 63 63 ILE N N 15 118.7982507 . . . . . . . . 47 ILE N . 53619 3 75 . 1 . 1 64 64 GLN H H 1 7.706764545 . . . . . . . . 48 GLN H . 53619 3 76 . 1 . 1 64 64 GLN N N 15 117.4614733 . . . . . . . . 48 GLN N . 53619 3 77 . 1 . 1 65 65 LYS H H 1 7.968665126 . . . . . . . . 49 LYS H . 53619 3 78 . 1 . 1 65 65 LYS N N 15 120.1452569 . . . . . . . . 49 LYS N . 53619 3 79 . 1 . 1 66 66 ILE H H 1 8.091012122 . . . . . . . . 50 ILE H . 53619 3 80 . 1 . 1 66 66 ILE N N 15 120.0128248 . . . . . . . . 50 ILE N . 53619 3 81 . 1 . 1 67 67 LYS H H 1 8.945640355 . . . . . . . . 51 LYS H . 53619 3 82 . 1 . 1 67 67 LYS N N 15 120.884253 . . . . . . . . 51 LYS N . 53619 3 83 . 1 . 1 68 68 SER H H 1 8.066186427 . . . . . . . . 52 SER H . 53619 3 84 . 1 . 1 68 68 SER N N 15 111.517579 . . . . . . . . 52 SER N . 53619 3 85 . 1 . 1 69 69 GLY H H 1 7.740181145 . . . . . . . . 53 GLY H . 53619 3 86 . 1 . 1 69 69 GLY N N 15 110.2397901 . . . . . . . . 53 GLY N . 53619 3 87 . 1 . 1 70 70 GLU H H 1 8.183397078 . . . . . . . . 54 GLU H . 53619 3 88 . 1 . 1 70 70 GLU N N 15 121.64275 . . . . . . . . 54 GLU N . 53619 3 89 . 1 . 1 71 71 GLU H H 1 7.302993423 . . . . . . . . 55 GLU H . 53619 3 90 . 1 . 1 71 71 GLU N N 15 114.326795 . . . . . . . . 55 GLU N . 53619 3 91 . 1 . 1 72 72 ASP H H 1 8.270517131 . . . . . . . . 56 ASP H . 53619 3 92 . 1 . 1 72 72 ASP N N 15 118.5797904 . . . . . . . . 56 ASP N . 53619 3 93 . 1 . 1 73 73 PHE H H 1 9.014699827 . . . . . . . . 57 PHE H . 53619 3 94 . 1 . 1 73 73 PHE N N 15 122.2228263 . . . . . . . . 57 PHE N . 53619 3 95 . 1 . 1 74 74 GLU H H 1 8.88964222 . . . . . . . . 58 GLU H . 53619 3 96 . 1 . 1 74 74 GLU N N 15 116.6302648 . . . . . . . . 58 GLU N . 53619 3 97 . 1 . 1 75 75 SER H H 1 8.023238522 . . . . . . . . 59 SER H . 53619 3 98 . 1 . 1 75 75 SER N N 15 116.0131722 . . . . . . . . 59 SER N . 53619 3 99 . 1 . 1 76 76 LEU H H 1 7.64144696 . . . . . . . . 60 LEU H . 53619 3 100 . 1 . 1 76 76 LEU N N 15 120.786602 . . . . . . . . 60 LEU N . 53619 3 101 . 1 . 1 77 77 ALA H H 1 8.721098859 . . . . . . . . 61 ALA H . 53619 3 102 . 1 . 1 77 77 ALA N N 15 122.5433024 . . . . . . . . 61 ALA N . 53619 3 103 . 1 . 1 78 78 SER H H 1 7.627457041 . . . . . . . . 62 SER H . 53619 3 104 . 1 . 1 78 78 SER N N 15 108.4830002 . . . . . . . . 62 SER N . 53619 3 105 . 1 . 1 79 79 GLN H H 1 6.787967092 . . . . . . . . 63 GLN H . 53619 3 106 . 1 . 1 79 79 GLN N N 15 115.0166711 . . . . . . . . 63 GLN N . 53619 3 107 . 1 . 1 80 80 PHE H H 1 8.060299565 . . . . . . . . 64 PHE H . 53619 3 108 . 1 . 1 80 80 PHE N N 15 112.6014937 . . . . . . . . 64 PHE N . 53619 3 109 . 1 . 1 81 81 SER H H 1 7.773531936 . . . . . . . . 65 SER H . 53619 3 110 . 1 . 1 81 81 SER N N 15 111.3585387 . . . . . . . . 65 SER N . 53619 3 111 . 1 . 1 82 82 ASP H H 1 9.847870052 . . . . . . . . 66 ASP H . 53619 3 112 . 1 . 1 82 82 ASP N N 15 124.6085198 . . . . . . . . 66 ASP N . 53619 3 113 . 1 . 1 83 83 CYS H H 1 8.05321436 . . . . . . . . 67 CYS H . 53619 3 114 . 1 . 1 83 83 CYS N N 15 123.1478251 . . . . . . . . 67 CYS N . 53619 3 115 . 1 . 1 84 84 SER H H 1 8.711048197 . . . . . . . . 68 SER H . 53619 3 116 . 1 . 1 84 84 SER N N 15 127.2494 . . . . . . . . 68 SER N . 53619 3 117 . 1 . 1 85 85 SER H H 1 9.780588942 . . . . . . . . 69 SER H . 53619 3 118 . 1 . 1 85 85 SER N N 15 123.396942 . . . . . . . . 69 SER N . 53619 3 119 . 1 . 1 86 86 ALA H H 1 8.466324797 . . . . . . . . 70 ALA H . 53619 3 120 . 1 . 1 86 86 ALA N N 15 132.1424043 . . . . . . . . 70 ALA N . 53619 3 121 . 1 . 1 87 87 LYS H H 1 6.977139089 . . . . . . . . 71 LYS H . 53619 3 122 . 1 . 1 87 87 LYS N N 15 113.8385028 . . . . . . . . 71 LYS N . 53619 3 123 . 1 . 1 88 88 ALA H H 1 7.666850833 . . . . . . . . 72 ALA H . 53619 3 124 . 1 . 1 88 88 ALA N N 15 124.2311512 . . . . . . . . 72 ALA N . 53619 3 125 . 1 . 1 89 89 ARG H H 1 7.999958324 . . . . . . . . 73 ARG H . 53619 3 126 . 1 . 1 89 89 ARG N N 15 115.2297734 . . . . . . . . 73 ARG N . 53619 3 127 . 1 . 1 91 91 ASP H H 1 7.100741084 . . . . . . . . 75 ASP H . 53619 3 128 . 1 . 1 91 91 ASP N N 15 118.6863278 . . . . . . . . 75 ASP N . 53619 3 129 . 1 . 1 92 92 LEU H H 1 8.708265371 . . . . . . . . 76 LEU H . 53619 3 130 . 1 . 1 92 92 LEU N N 15 125.5939208 . . . . . . . . 76 LEU N . 53619 3 131 . 1 . 1 93 93 GLY H H 1 8.235621218 . . . . . . . . 77 GLY H . 53619 3 132 . 1 . 1 93 93 GLY N N 15 108.8297173 . . . . . . . . 77 GLY N . 53619 3 133 . 1 . 1 94 94 ALA H H 1 8.042152388 . . . . . . . . 78 ALA H . 53619 3 134 . 1 . 1 94 94 ALA N N 15 119.1967996 . . . . . . . . 78 ALA N . 53619 3 135 . 1 . 1 95 95 PHE H H 1 8.85132935 . . . . . . . . 79 PHE H . 53619 3 136 . 1 . 1 95 95 PHE N N 15 117.7074227 . . . . . . . . 79 PHE N . 53619 3 137 . 1 . 1 96 96 SER H H 1 8.410311055 . . . . . . . . 80 SER H . 53619 3 138 . 1 . 1 96 96 SER N N 15 113.8530956 . . . . . . . . 80 SER N . 53619 3 139 . 1 . 1 97 97 ARG H H 1 8.838896502 . . . . . . . . 81 ARG H . 53619 3 140 . 1 . 1 97 97 ARG N N 15 121.3947714 . . . . . . . . 81 ARG N . 53619 3 141 . 1 . 1 98 98 GLY H H 1 10.22512532 . . . . . . . . 82 GLY H . 53619 3 142 . 1 . 1 98 98 GLY N N 15 112.4994552 . . . . . . . . 82 GLY N . 53619 3 143 . 1 . 1 99 99 GLN H H 1 7.782219121 . . . . . . . . 83 GLN H . 53619 3 144 . 1 . 1 99 99 GLN N N 15 118.8934672 . . . . . . . . 83 GLN N . 53619 3 145 . 1 . 1 100 100 MET H H 1 9.042086357 . . . . . . . . 84 MET H . 53619 3 146 . 1 . 1 100 100 MET N N 15 118.1805446 . . . . . . . . 84 MET N . 53619 3 147 . 1 . 1 101 101 GLN H H 1 8.346768406 . . . . . . . . 85 GLN H . 53619 3 148 . 1 . 1 101 101 GLN N N 15 118.6357717 . . . . . . . . 85 GLN N . 53619 3 149 . 1 . 1 104 104 PHE H H 1 6.926021661 . . . . . . . . 88 PHE H . 53619 3 150 . 1 . 1 104 104 PHE N N 15 116.345502 . . . . . . . . 88 PHE N . 53619 3 151 . 1 . 1 105 105 GLU H H 1 8.628508631 . . . . . . . . 89 GLU H . 53619 3 152 . 1 . 1 105 105 GLU N N 15 123.0289103 . . . . . . . . 89 GLU N . 53619 3 153 . 1 . 1 106 106 ASP H H 1 9.108325465 . . . . . . . . 90 ASP H . 53619 3 154 . 1 . 1 106 106 ASP N N 15 118.792697 . . . . . . . . 90 ASP N . 53619 3 155 . 1 . 1 107 107 ALA H H 1 7.058888149 . . . . . . . . 91 ALA H . 53619 3 156 . 1 . 1 107 107 ALA N N 15 118.9660569 . . . . . . . . 91 ALA N . 53619 3 157 . 1 . 1 108 108 SER H H 1 7.840405811 . . . . . . . . 92 SER H . 53619 3 158 . 1 . 1 108 108 SER N N 15 113.7735159 . . . . . . . . 92 SER N . 53619 3 159 . 1 . 1 109 109 PHE H H 1 8.171928227 . . . . . . . . 93 PHE H . 53619 3 160 . 1 . 1 109 109 PHE N N 15 115.1111126 . . . . . . . . 93 PHE N . 53619 3 161 . 1 . 1 110 110 ALA H H 1 6.913327533 . . . . . . . . 94 ALA H . 53619 3 162 . 1 . 1 110 110 ALA N N 15 118.9957869 . . . . . . . . 94 ALA N . 53619 3 163 . 1 . 1 111 111 LEU H H 1 6.859721366 . . . . . . . . 95 LEU H . 53619 3 164 . 1 . 1 111 111 LEU N N 15 120.0108092 . . . . . . . . 95 LEU N . 53619 3 165 . 1 . 1 112 112 ARG H H 1 8.793332349 . . . . . . . . 96 ARG H . 53619 3 166 . 1 . 1 112 112 ARG N N 15 122.0123303 . . . . . . . . 96 ARG N . 53619 3 167 . 1 . 1 113 113 THR H H 1 8.411329072 . . . . . . . . 97 THR H . 53619 3 168 . 1 . 1 113 113 THR N N 15 116.9493073 . . . . . . . . 97 THR N . 53619 3 169 . 1 . 1 114 114 GLY H H 1 8.86698729 . . . . . . . . 98 GLY H . 53619 3 170 . 1 . 1 114 114 GLY N N 15 115.5258489 . . . . . . . . 98 GLY N . 53619 3 171 . 1 . 1 115 115 GLU H H 1 8.086784673 . . . . . . . . 99 GLU H . 53619 3 172 . 1 . 1 115 115 GLU N N 15 122.0712587 . . . . . . . . 99 GLU N . 53619 3 173 . 1 . 1 116 116 MET H H 1 8.159503006 . . . . . . . . 100 MET H . 53619 3 174 . 1 . 1 116 116 MET N N 15 122.9968904 . . . . . . . . 100 MET N . 53619 3 175 . 1 . 1 117 117 SER H H 1 9.621017941 . . . . . . . . 101 SER H . 53619 3 176 . 1 . 1 117 117 SER N N 15 123.536391 . . . . . . . . 101 SER N . 53619 3 177 . 1 . 1 118 118 GLY H H 1 7.709347435 . . . . . . . . 102 GLY H . 53619 3 178 . 1 . 1 118 118 GLY N N 15 103.0930468 . . . . . . . . 102 GLY N . 53619 3 179 . 1 . 1 120 120 VAL H H 1 9.144747988 . . . . . . . . 104 VAL H . 53619 3 180 . 1 . 1 120 120 VAL N N 15 127.2761484 . . . . . . . . 104 VAL N . 53619 3 181 . 1 . 1 121 121 PHE H H 1 9.034449449 . . . . . . . . 105 PHE H . 53619 3 182 . 1 . 1 121 121 PHE N N 15 127.9179735 . . . . . . . . 105 PHE N . 53619 3 183 . 1 . 1 122 122 THR H H 1 8.98525258 . . . . . . . . 106 THR H . 53619 3 184 . 1 . 1 122 122 THR N N 15 112.8292944 . . . . . . . . 106 THR N . 53619 3 185 . 1 . 1 123 123 ASP H H 1 8.946633991 . . . . . . . . 107 ASP H . 53619 3 186 . 1 . 1 123 123 ASP N N 15 117.6830144 . . . . . . . . 107 ASP N . 53619 3 187 . 1 . 1 124 124 SER H H 1 8.999241866 . . . . . . . . 108 SER H . 53619 3 188 . 1 . 1 124 124 SER N N 15 114.8447264 . . . . . . . . 108 SER N . 53619 3 189 . 1 . 1 125 125 GLY H H 1 7.602513047 . . . . . . . . 109 GLY H . 53619 3 190 . 1 . 1 125 125 GLY N N 15 110.4310611 . . . . . . . . 109 GLY N . 53619 3 191 . 1 . 1 126 126 ILE H H 1 8.238518831 . . . . . . . . 110 ILE H . 53619 3 192 . 1 . 1 126 126 ILE N N 15 123.2531887 . . . . . . . . 110 ILE N . 53619 3 193 . 1 . 1 127 127 HIS H H 1 9.829743926 . . . . . . . . 111 HIS H . 53619 3 194 . 1 . 1 127 127 HIS N N 15 124.3316478 . . . . . . . . 111 HIS N . 53619 3 195 . 1 . 1 128 128 ILE H H 1 8.449485866 . . . . . . . . 112 ILE H . 53619 3 196 . 1 . 1 128 128 ILE N N 15 115.6715262 . . . . . . . . 112 ILE N . 53619 3 197 . 1 . 1 129 129 ILE H H 1 8.712513283 . . . . . . . . 113 ILE H . 53619 3 198 . 1 . 1 129 129 ILE N N 15 125.4931619 . . . . . . . . 113 ILE N . 53619 3 199 . 1 . 1 130 130 LEU H H 1 8.731289323 . . . . . . . . 114 LEU H . 53619 3 200 . 1 . 1 130 130 LEU N N 15 128.7590774 . . . . . . . . 114 LEU N . 53619 3 201 . 1 . 1 131 131 ARG H H 1 8.009836457 . . . . . . . . 115 ARG H . 53619 3 202 . 1 . 1 131 131 ARG N N 15 127.3404753 . . . . . . . . 115 ARG N . 53619 3 203 . 1 . 1 132 132 THR H H 1 9.000003668 . . . . . . . . 116 THR H . 53619 3 204 . 1 . 1 132 132 THR N N 15 120.9481188 . . . . . . . . 116 THR N . 53619 3 205 . 1 . 1 133 133 GLU H H 1 7.894210095 . . . . . . . . 117 GLU H . 53619 3 206 . 1 . 1 133 133 GLU N N 15 126.1361104 . . . . . . . . 117 GLU N . 53619 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 53619 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_750_uM_ligand _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 4 750uM . . . 53619 4 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 2 $software_2 . . 53619 4 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 23 23 ALA H H 1 8.536472036 . . . . . . . . 7 ALA H . 53619 4 2 . 1 . 1 23 23 ALA N N 15 122.5448049 . . . . . . . . 7 ALA N . 53619 4 3 . 1 . 1 24 24 ARG H H 1 7.635784448 . . . . . . . . 8 ARG H . 53619 4 4 . 1 . 1 24 24 ARG N N 15 115.4450351 . . . . . . . . 8 ARG N . 53619 4 5 . 1 . 1 25 25 VAL H H 1 7.788096203 . . . . . . . . 9 VAL H . 53619 4 6 . 1 . 1 25 25 VAL N N 15 113.8029983 . . . . . . . . 9 VAL N . 53619 4 7 . 1 . 1 26 26 ARG H H 1 8.13265475 . . . . . . . . 10 ARG H . 53619 4 8 . 1 . 1 26 26 ARG N N 15 120.8278922 . . . . . . . . 10 ARG N . 53619 4 9 . 1 . 1 27 27 CYS H H 1 7.151354651 . . . . . . . . 11 CYS H . 53619 4 10 . 1 . 1 27 27 CYS N N 15 117.5528527 . . . . . . . . 11 CYS N . 53619 4 11 . 1 . 1 28 28 SER H H 1 9.291575258 . . . . . . . . 12 SER H . 53619 4 12 . 1 . 1 28 28 SER N N 15 116.4969157 . . . . . . . . 12 SER N . 53619 4 13 . 1 . 1 29 29 HIS H H 1 9.712825316 . . . . . . . . 13 HIS H . 53619 4 14 . 1 . 1 29 29 HIS N N 15 120.1592865 . . . . . . . . 13 HIS N . 53619 4 15 . 1 . 1 30 30 LEU H H 1 8.826231017 . . . . . . . . 14 LEU H . 53619 4 16 . 1 . 1 30 30 LEU N N 15 125.2648578 . . . . . . . . 14 LEU N . 53619 4 17 . 1 . 1 31 31 LEU H H 1 7.999948929 . . . . . . . . 15 LEU H . 53619 4 18 . 1 . 1 31 31 LEU N N 15 127.0690273 . . . . . . . . 15 LEU N . 53619 4 19 . 1 . 1 32 32 VAL H H 1 9.450055015 . . . . . . . . 16 VAL H . 53619 4 20 . 1 . 1 32 32 VAL N N 15 128.2745647 . . . . . . . . 16 VAL N . 53619 4 21 . 1 . 1 33 33 LYS H H 1 9.061608007 . . . . . . . . 17 LYS H . 53619 4 22 . 1 . 1 33 33 LYS N N 15 125.493639 . . . . . . . . 17 LYS N . 53619 4 23 . 1 . 1 34 34 HIS H H 1 8.263425732 . . . . . . . . 18 HIS H . 53619 4 24 . 1 . 1 34 34 HIS N N 15 114.0763467 . . . . . . . . 18 HIS N . 53619 4 25 . 1 . 1 35 35 SER H H 1 9.436173134 . . . . . . . . 19 SER H . 53619 4 26 . 1 . 1 35 35 SER N N 15 113.8129292 . . . . . . . . 19 SER N . 53619 4 27 . 1 . 1 36 36 GLN H H 1 9.117043285 . . . . . . . . 20 GLN H . 53619 4 28 . 1 . 1 36 36 GLN N N 15 120.4735608 . . . . . . . . 20 GLN N . 53619 4 29 . 1 . 1 37 37 SER H H 1 7.777154576 . . . . . . . . 21 SER H . 53619 4 30 . 1 . 1 37 37 SER N N 15 121.2191104 . . . . . . . . 21 SER N . 53619 4 31 . 1 . 1 38 38 ARG H H 1 8.022306147 . . . . . . . . 22 ARG H . 53619 4 32 . 1 . 1 38 38 ARG N N 15 123.0558061 . . . . . . . . 22 ARG N . 53619 4 33 . 1 . 1 41 41 SER H H 1 9.115923458 . . . . . . . . 25 SER H . 53619 4 34 . 1 . 1 41 41 SER N N 15 121.3881761 . . . . . . . . 25 SER N . 53619 4 35 . 1 . 1 42 42 SER H H 1 8.904120091 . . . . . . . . 26 SER H . 53619 4 36 . 1 . 1 42 42 SER N N 15 118.9220653 . . . . . . . . 26 SER N . 53619 4 37 . 1 . 1 43 43 TRP H H 1 8.401786428 . . . . . . . . 27 TRP H . 53619 4 38 . 1 . 1 43 43 TRP N N 15 121.7887477 . . . . . . . . 27 TRP N . 53619 4 39 . 1 . 1 44 44 ARG H H 1 6.979744628 . . . . . . . . 28 ARG H . 53619 4 40 . 1 . 1 44 44 ARG N N 15 117.743756 . . . . . . . . 28 ARG N . 53619 4 41 . 1 . 1 45 45 GLN H H 1 6.806685072 . . . . . . . . 29 GLN H . 53619 4 42 . 1 . 1 45 45 GLN N N 15 118.3190765 . . . . . . . . 29 GLN N . 53619 4 43 . 1 . 1 47 47 LYS H H 1 7.917508448 . . . . . . . . 31 LYS H . 53619 4 44 . 1 . 1 47 47 LYS N N 15 117.5980698 . . . . . . . . 31 LYS N . 53619 4 45 . 1 . 1 48 48 ILE H H 1 7.721192745 . . . . . . . . 32 ILE H . 53619 4 46 . 1 . 1 48 48 ILE N N 15 126.0997428 . . . . . . . . 32 ILE N . 53619 4 47 . 1 . 1 49 49 THR H H 1 8.101772121 . . . . . . . . 33 THR H . 53619 4 48 . 1 . 1 49 49 THR N N 15 116.3797223 . . . . . . . . 33 THR N . 53619 4 49 . 1 . 1 50 50 ARG H H 1 7.502765019 . . . . . . . . 34 ARG H . 53619 4 50 . 1 . 1 50 50 ARG N N 15 123.8241783 . . . . . . . . 34 ARG N . 53619 4 51 . 1 . 1 51 51 THR H H 1 8.939455541 . . . . . . . . 35 THR H . 53619 4 52 . 1 . 1 51 51 THR N N 15 113.5769041 . . . . . . . . 35 THR N . 53619 4 53 . 1 . 1 52 52 LYS H H 1 8.786465545 . . . . . . . . 36 LYS H . 53619 4 54 . 1 . 1 52 52 LYS N N 15 122.4120997 . . . . . . . . 36 LYS N . 53619 4 55 . 1 . 1 53 53 GLU H H 1 8.488178739 . . . . . . . . 37 GLU H . 53619 4 56 . 1 . 1 53 53 GLU N N 15 118.3388812 . . . . . . . . 37 GLU N . 53619 4 57 . 1 . 1 54 54 GLU H H 1 7.866814329 . . . . . . . . 38 GLU H . 53619 4 58 . 1 . 1 54 54 GLU N N 15 121.7509465 . . . . . . . . 38 GLU N . 53619 4 59 . 1 . 1 55 55 ALA H H 1 8.566248197 . . . . . . . . 39 ALA H . 53619 4 60 . 1 . 1 55 55 ALA N N 15 121.9347949 . . . . . . . . 39 ALA N . 53619 4 61 . 1 . 1 56 56 LEU H H 1 8.189831101 . . . . . . . . 40 LEU H . 53619 4 62 . 1 . 1 56 56 LEU N N 15 120.0501467 . . . . . . . . 40 LEU N . 53619 4 63 . 1 . 1 57 57 GLU H H 1 7.602215444 . . . . . . . . 41 GLU H . 53619 4 64 . 1 . 1 57 57 GLU N N 15 119.2339083 . . . . . . . . 41 GLU N . 53619 4 65 . 1 . 1 58 58 LEU H H 1 7.671668002 . . . . . . . . 42 LEU H . 53619 4 66 . 1 . 1 58 58 LEU N N 15 121.1002402 . . . . . . . . 42 LEU N . 53619 4 67 . 1 . 1 60 60 ASN H H 1 8.640942895 . . . . . . . . 44 ASN H . 53619 4 68 . 1 . 1 60 60 ASN N N 15 118.8668928 . . . . . . . . 44 ASN N . 53619 4 69 . 1 . 1 61 61 GLY H H 1 7.879590275 . . . . . . . . 45 GLY H . 53619 4 70 . 1 . 1 61 61 GLY N N 15 110.1144886 . . . . . . . . 45 GLY N . 53619 4 71 . 1 . 1 62 62 TYR H H 1 8.011852739 . . . . . . . . 46 TYR H . 53619 4 72 . 1 . 1 62 62 TYR N N 15 122.6564309 . . . . . . . . 46 TYR N . 53619 4 73 . 1 . 1 63 63 ILE H H 1 8.5465076 . . . . . . . . 47 ILE H . 53619 4 74 . 1 . 1 63 63 ILE N N 15 118.7852133 . . . . . . . . 47 ILE N . 53619 4 75 . 1 . 1 64 64 GLN H H 1 7.706692229 . . . . . . . . 48 GLN H . 53619 4 76 . 1 . 1 64 64 GLN N N 15 117.4805982 . . . . . . . . 48 GLN N . 53619 4 77 . 1 . 1 65 65 LYS H H 1 7.967873291 . . . . . . . . 49 LYS H . 53619 4 78 . 1 . 1 65 65 LYS N N 15 120.1560348 . . . . . . . . 49 LYS N . 53619 4 79 . 1 . 1 66 66 ILE H H 1 8.088229391 . . . . . . . . 50 ILE H . 53619 4 80 . 1 . 1 66 66 ILE N N 15 120.0017289 . . . . . . . . 50 ILE N . 53619 4 81 . 1 . 1 67 67 LYS H H 1 8.945015464 . . . . . . . . 51 LYS H . 53619 4 82 . 1 . 1 67 67 LYS N N 15 120.8624644 . . . . . . . . 51 LYS N . 53619 4 83 . 1 . 1 68 68 SER H H 1 8.065862468 . . . . . . . . 52 SER H . 53619 4 84 . 1 . 1 68 68 SER N N 15 111.4801194 . . . . . . . . 52 SER N . 53619 4 85 . 1 . 1 69 69 GLY H H 1 7.741550687 . . . . . . . . 53 GLY H . 53619 4 86 . 1 . 1 69 69 GLY N N 15 110.2183656 . . . . . . . . 53 GLY N . 53619 4 87 . 1 . 1 70 70 GLU H H 1 8.18275088 . . . . . . . . 54 GLU H . 53619 4 88 . 1 . 1 70 70 GLU N N 15 121.6223513 . . . . . . . . 54 GLU N . 53619 4 89 . 1 . 1 71 71 GLU H H 1 7.301386211 . . . . . . . . 55 GLU H . 53619 4 90 . 1 . 1 71 71 GLU N N 15 114.3115118 . . . . . . . . 55 GLU N . 53619 4 91 . 1 . 1 72 72 ASP H H 1 8.270836418 . . . . . . . . 56 ASP H . 53619 4 92 . 1 . 1 72 72 ASP N N 15 118.5883686 . . . . . . . . 56 ASP N . 53619 4 93 . 1 . 1 73 73 PHE H H 1 9.017271909 . . . . . . . . 57 PHE H . 53619 4 94 . 1 . 1 73 73 PHE N N 15 122.215031 . . . . . . . . 57 PHE N . 53619 4 95 . 1 . 1 74 74 GLU H H 1 8.889901118 . . . . . . . . 58 GLU H . 53619 4 96 . 1 . 1 74 74 GLU N N 15 116.6378661 . . . . . . . . 58 GLU N . 53619 4 97 . 1 . 1 75 75 SER H H 1 8.021885969 . . . . . . . . 59 SER H . 53619 4 98 . 1 . 1 75 75 SER N N 15 115.9837426 . . . . . . . . 59 SER N . 53619 4 99 . 1 . 1 76 76 LEU H H 1 7.642202409 . . . . . . . . 60 LEU H . 53619 4 100 . 1 . 1 76 76 LEU N N 15 120.7849164 . . . . . . . . 60 LEU N . 53619 4 101 . 1 . 1 77 77 ALA H H 1 8.720742656 . . . . . . . . 61 ALA H . 53619 4 102 . 1 . 1 77 77 ALA N N 15 122.5467583 . . . . . . . . 61 ALA N . 53619 4 103 . 1 . 1 78 78 SER H H 1 7.626148092 . . . . . . . . 62 SER H . 53619 4 104 . 1 . 1 78 78 SER N N 15 108.4726683 . . . . . . . . 62 SER N . 53619 4 105 . 1 . 1 79 79 GLN H H 1 6.782168075 . . . . . . . . 63 GLN H . 53619 4 106 . 1 . 1 79 79 GLN N N 15 114.9915561 . . . . . . . . 63 GLN N . 53619 4 107 . 1 . 1 80 80 PHE H H 1 8.060147576 . . . . . . . . 64 PHE H . 53619 4 108 . 1 . 1 80 80 PHE N N 15 112.5163343 . . . . . . . . 64 PHE N . 53619 4 109 . 1 . 1 81 81 SER H H 1 7.771752238 . . . . . . . . 65 SER H . 53619 4 110 . 1 . 1 81 81 SER N N 15 111.3366984 . . . . . . . . 65 SER N . 53619 4 111 . 1 . 1 82 82 ASP H H 1 9.818373132 . . . . . . . . 66 ASP H . 53619 4 112 . 1 . 1 82 82 ASP N N 15 124.2219549 . . . . . . . . 66 ASP N . 53619 4 113 . 1 . 1 83 83 CYS H H 1 8.056189326 . . . . . . . . 67 CYS H . 53619 4 114 . 1 . 1 83 83 CYS N N 15 123.1327672 . . . . . . . . 67 CYS N . 53619 4 115 . 1 . 1 85 85 SER H H 1 9.781966575 . . . . . . . . 69 SER H . 53619 4 116 . 1 . 1 85 85 SER N N 15 123.3425802 . . . . . . . . 69 SER N . 53619 4 117 . 1 . 1 86 86 ALA H H 1 8.460924508 . . . . . . . . 70 ALA H . 53619 4 118 . 1 . 1 86 86 ALA N N 15 132.0743813 . . . . . . . . 70 ALA N . 53619 4 119 . 1 . 1 87 87 LYS H H 1 6.985111717 . . . . . . . . 71 LYS H . 53619 4 120 . 1 . 1 87 87 LYS N N 15 113.8569485 . . . . . . . . 71 LYS N . 53619 4 121 . 1 . 1 88 88 ALA H H 1 7.660170188 . . . . . . . . 72 ALA H . 53619 4 122 . 1 . 1 88 88 ALA N N 15 124.1951632 . . . . . . . . 72 ALA N . 53619 4 123 . 1 . 1 89 89 ARG H H 1 8.001768802 . . . . . . . . 73 ARG H . 53619 4 124 . 1 . 1 89 89 ARG N N 15 115.248957 . . . . . . . . 73 ARG N . 53619 4 125 . 1 . 1 91 91 ASP H H 1 7.106474567 . . . . . . . . 75 ASP H . 53619 4 126 . 1 . 1 91 91 ASP N N 15 118.7275784 . . . . . . . . 75 ASP N . 53619 4 127 . 1 . 1 92 92 LEU H H 1 8.704857515 . . . . . . . . 76 LEU H . 53619 4 128 . 1 . 1 92 92 LEU N N 15 125.5910234 . . . . . . . . 76 LEU N . 53619 4 129 . 1 . 1 93 93 GLY H H 1 8.239800154 . . . . . . . . 77 GLY H . 53619 4 130 . 1 . 1 93 93 GLY N N 15 108.8116357 . . . . . . . . 77 GLY N . 53619 4 131 . 1 . 1 95 95 PHE H H 1 8.852565095 . . . . . . . . 79 PHE H . 53619 4 132 . 1 . 1 95 95 PHE N N 15 117.6843504 . . . . . . . . 79 PHE N . 53619 4 133 . 1 . 1 96 96 SER H H 1 8.416382757 . . . . . . . . 80 SER H . 53619 4 134 . 1 . 1 96 96 SER N N 15 113.8365126 . . . . . . . . 80 SER N . 53619 4 135 . 1 . 1 97 97 ARG H H 1 8.838750223 . . . . . . . . 81 ARG H . 53619 4 136 . 1 . 1 97 97 ARG N N 15 121.3842613 . . . . . . . . 81 ARG N . 53619 4 137 . 1 . 1 98 98 GLY H H 1 10.21898678 . . . . . . . . 82 GLY H . 53619 4 138 . 1 . 1 98 98 GLY N N 15 112.4986493 . . . . . . . . 82 GLY N . 53619 4 139 . 1 . 1 99 99 GLN H H 1 7.782386092 . . . . . . . . 83 GLN H . 53619 4 140 . 1 . 1 99 99 GLN N N 15 118.8483814 . . . . . . . . 83 GLN N . 53619 4 141 . 1 . 1 100 100 MET H H 1 9.044198755 . . . . . . . . 84 MET H . 53619 4 142 . 1 . 1 100 100 MET N N 15 118.1134906 . . . . . . . . 84 MET N . 53619 4 143 . 1 . 1 104 104 PHE H H 1 6.936629981 . . . . . . . . 88 PHE H . 53619 4 144 . 1 . 1 104 104 PHE N N 15 116.3108327 . . . . . . . . 88 PHE N . 53619 4 145 . 1 . 1 105 105 GLU H H 1 8.608888755 . . . . . . . . 89 GLU H . 53619 4 146 . 1 . 1 105 105 GLU N N 15 123.0342039 . . . . . . . . 89 GLU N . 53619 4 147 . 1 . 1 106 106 ASP H H 1 9.119330424 . . . . . . . . 90 ASP H . 53619 4 148 . 1 . 1 106 106 ASP N N 15 118.7626111 . . . . . . . . 90 ASP N . 53619 4 149 . 1 . 1 107 107 ALA H H 1 7.058661783 . . . . . . . . 91 ALA H . 53619 4 150 . 1 . 1 107 107 ALA N N 15 118.9856439 . . . . . . . . 91 ALA N . 53619 4 151 . 1 . 1 108 108 SER H H 1 7.83433537 . . . . . . . . 92 SER H . 53619 4 152 . 1 . 1 108 108 SER N N 15 113.7645087 . . . . . . . . 92 SER N . 53619 4 153 . 1 . 1 109 109 PHE H H 1 8.17254266 . . . . . . . . 93 PHE H . 53619 4 154 . 1 . 1 109 109 PHE N N 15 115.0936192 . . . . . . . . 93 PHE N . 53619 4 155 . 1 . 1 110 110 ALA H H 1 6.914435158 . . . . . . . . 94 ALA H . 53619 4 156 . 1 . 1 110 110 ALA N N 15 118.9906419 . . . . . . . . 94 ALA N . 53619 4 157 . 1 . 1 111 111 LEU H H 1 6.858230266 . . . . . . . . 95 LEU H . 53619 4 158 . 1 . 1 111 111 LEU N N 15 119.9627633 . . . . . . . . 95 LEU N . 53619 4 159 . 1 . 1 112 112 ARG H H 1 8.788544308 . . . . . . . . 96 ARG H . 53619 4 160 . 1 . 1 112 112 ARG N N 15 122.084814 . . . . . . . . 96 ARG N . 53619 4 161 . 1 . 1 113 113 THR H H 1 8.411234026 . . . . . . . . 97 THR H . 53619 4 162 . 1 . 1 113 113 THR N N 15 116.9245694 . . . . . . . . 97 THR N . 53619 4 163 . 1 . 1 114 114 GLY H H 1 8.862627486 . . . . . . . . 98 GLY H . 53619 4 164 . 1 . 1 114 114 GLY N N 15 115.5140831 . . . . . . . . 98 GLY N . 53619 4 165 . 1 . 1 115 115 GLU H H 1 8.085236682 . . . . . . . . 99 GLU H . 53619 4 166 . 1 . 1 115 115 GLU N N 15 122.0284372 . . . . . . . . 99 GLU N . 53619 4 167 . 1 . 1 116 116 MET H H 1 8.159399211 . . . . . . . . 100 MET H . 53619 4 168 . 1 . 1 116 116 MET N N 15 122.96909 . . . . . . . . 100 MET N . 53619 4 169 . 1 . 1 117 117 SER H H 1 9.614462867 . . . . . . . . 101 SER H . 53619 4 170 . 1 . 1 117 117 SER N N 15 123.476749 . . . . . . . . 101 SER N . 53619 4 171 . 1 . 1 118 118 GLY H H 1 7.711051271 . . . . . . . . 102 GLY H . 53619 4 172 . 1 . 1 118 118 GLY N N 15 103.1125231 . . . . . . . . 102 GLY N . 53619 4 173 . 1 . 1 120 120 VAL H H 1 9.140653033 . . . . . . . . 104 VAL H . 53619 4 174 . 1 . 1 120 120 VAL N N 15 127.2403945 . . . . . . . . 104 VAL N . 53619 4 175 . 1 . 1 121 121 PHE H H 1 9.032650788 . . . . . . . . 105 PHE H . 53619 4 176 . 1 . 1 121 121 PHE N N 15 127.9327159 . . . . . . . . 105 PHE N . 53619 4 177 . 1 . 1 122 122 THR H H 1 8.977632143 . . . . . . . . 106 THR H . 53619 4 178 . 1 . 1 122 122 THR N N 15 112.90381 . . . . . . . . 106 THR N . 53619 4 179 . 1 . 1 123 123 ASP H H 1 8.954040553 . . . . . . . . 107 ASP H . 53619 4 180 . 1 . 1 123 123 ASP N N 15 117.693365 . . . . . . . . 107 ASP N . 53619 4 181 . 1 . 1 124 124 SER H H 1 8.984283481 . . . . . . . . 108 SER H . 53619 4 182 . 1 . 1 124 124 SER N N 15 114.8479644 . . . . . . . . 108 SER N . 53619 4 183 . 1 . 1 125 125 GLY H H 1 7.599959634 . . . . . . . . 109 GLY H . 53619 4 184 . 1 . 1 125 125 GLY N N 15 110.4209512 . . . . . . . . 109 GLY N . 53619 4 185 . 1 . 1 126 126 ILE H H 1 8.230746261 . . . . . . . . 110 ILE H . 53619 4 186 . 1 . 1 126 126 ILE N N 15 123.2064355 . . . . . . . . 110 ILE N . 53619 4 187 . 1 . 1 127 127 HIS H H 1 9.841128978 . . . . . . . . 111 HIS H . 53619 4 188 . 1 . 1 127 127 HIS N N 15 124.5861222 . . . . . . . . 111 HIS N . 53619 4 189 . 1 . 1 128 128 ILE H H 1 8.441962314 . . . . . . . . 112 ILE H . 53619 4 190 . 1 . 1 128 128 ILE N N 15 115.592309 . . . . . . . . 112 ILE N . 53619 4 191 . 1 . 1 129 129 ILE H H 1 8.707482964 . . . . . . . . 113 ILE H . 53619 4 192 . 1 . 1 129 129 ILE N N 15 125.4803966 . . . . . . . . 113 ILE N . 53619 4 193 . 1 . 1 130 130 LEU H H 1 8.729164332 . . . . . . . . 114 LEU H . 53619 4 194 . 1 . 1 130 130 LEU N N 15 128.7196368 . . . . . . . . 114 LEU N . 53619 4 195 . 1 . 1 131 131 ARG H H 1 8.01200594 . . . . . . . . 115 ARG H . 53619 4 196 . 1 . 1 131 131 ARG N N 15 127.3355995 . . . . . . . . 115 ARG N . 53619 4 197 . 1 . 1 132 132 THR H H 1 9.003802577 . . . . . . . . 116 THR H . 53619 4 198 . 1 . 1 132 132 THR N N 15 120.9546814 . . . . . . . . 116 THR N . 53619 4 199 . 1 . 1 133 133 GLU H H 1 7.892723459 . . . . . . . . 117 GLU H . 53619 4 200 . 1 . 1 133 133 GLU N N 15 126.1219101 . . . . . . . . 117 GLU N . 53619 4 stop_ save_ save_assigned_chemical_shifts_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 53619 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_1000_uM_ligand _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 5 1000uM . . . 53619 5 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 2 $software_2 . . 53619 5 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 23 23 ALA H H 1 8.536886635 . . . . . . . . 7 ALA H . 53619 5 2 . 1 . 1 23 23 ALA N N 15 122.5008542 . . . . . . . . 7 ALA N . 53619 5 3 . 1 . 1 24 24 ARG H H 1 7.635928288 . . . . . . . . 8 ARG H . 53619 5 4 . 1 . 1 24 24 ARG N N 15 115.4180703 . . . . . . . . 8 ARG N . 53619 5 5 . 1 . 1 25 25 VAL H H 1 7.791372587 . . . . . . . . 9 VAL H . 53619 5 6 . 1 . 1 25 25 VAL N N 15 113.7246755 . . . . . . . . 9 VAL N . 53619 5 7 . 1 . 1 26 26 ARG H H 1 8.139138488 . . . . . . . . 10 ARG H . 53619 5 8 . 1 . 1 26 26 ARG N N 15 120.8142301 . . . . . . . . 10 ARG N . 53619 5 9 . 1 . 1 27 27 CYS H H 1 7.145707468 . . . . . . . . 11 CYS H . 53619 5 10 . 1 . 1 27 27 CYS N N 15 117.5500957 . . . . . . . . 11 CYS N . 53619 5 11 . 1 . 1 28 28 SER H H 1 9.293732428 . . . . . . . . 12 SER H . 53619 5 12 . 1 . 1 28 28 SER N N 15 116.4881681 . . . . . . . . 12 SER N . 53619 5 13 . 1 . 1 29 29 HIS H H 1 9.719420452 . . . . . . . . 13 HIS H . 53619 5 14 . 1 . 1 29 29 HIS N N 15 120.171103 . . . . . . . . 13 HIS N . 53619 5 15 . 1 . 1 30 30 LEU H H 1 8.818501074 . . . . . . . . 14 LEU H . 53619 5 16 . 1 . 1 30 30 LEU N N 15 125.2279008 . . . . . . . . 14 LEU N . 53619 5 17 . 1 . 1 31 31 LEU H H 1 7.996304753 . . . . . . . . 15 LEU H . 53619 5 18 . 1 . 1 31 31 LEU N N 15 127.0403358 . . . . . . . . 15 LEU N . 53619 5 19 . 1 . 1 32 32 VAL H H 1 9.44582557 . . . . . . . . 16 VAL H . 53619 5 20 . 1 . 1 32 32 VAL N N 15 128.3096166 . . . . . . . . 16 VAL N . 53619 5 21 . 1 . 1 33 33 LYS H H 1 9.048089898 . . . . . . . . 17 LYS H . 53619 5 22 . 1 . 1 33 33 LYS N N 15 125.4556957 . . . . . . . . 17 LYS N . 53619 5 23 . 1 . 1 34 34 HIS H H 1 8.258853091 . . . . . . . . 18 HIS H . 53619 5 24 . 1 . 1 34 34 HIS N N 15 114.0929755 . . . . . . . . 18 HIS N . 53619 5 25 . 1 . 1 35 35 SER H H 1 9.434490409 . . . . . . . . 19 SER H . 53619 5 26 . 1 . 1 35 35 SER N N 15 113.8050646 . . . . . . . . 19 SER N . 53619 5 27 . 1 . 1 36 36 GLN H H 1 9.118745532 . . . . . . . . 20 GLN H . 53619 5 28 . 1 . 1 36 36 GLN N N 15 120.4558964 . . . . . . . . 20 GLN N . 53619 5 29 . 1 . 1 37 37 SER H H 1 7.774357958 . . . . . . . . 21 SER H . 53619 5 30 . 1 . 1 37 37 SER N N 15 121.2010781 . . . . . . . . 21 SER N . 53619 5 31 . 1 . 1 38 38 ARG H H 1 8.017828593 . . . . . . . . 22 ARG H . 53619 5 32 . 1 . 1 38 38 ARG N N 15 123.0122999 . . . . . . . . 22 ARG N . 53619 5 33 . 1 . 1 41 41 SER H H 1 9.114956094 . . . . . . . . 25 SER H . 53619 5 34 . 1 . 1 41 41 SER N N 15 121.3766072 . . . . . . . . 25 SER N . 53619 5 35 . 1 . 1 42 42 SER H H 1 8.906861661 . . . . . . . . 26 SER H . 53619 5 36 . 1 . 1 42 42 SER N N 15 118.921043 . . . . . . . . 26 SER N . 53619 5 37 . 1 . 1 43 43 TRP H H 1 8.405156088 . . . . . . . . 27 TRP H . 53619 5 38 . 1 . 1 43 43 TRP N N 15 121.7997648 . . . . . . . . 27 TRP N . 53619 5 39 . 1 . 1 44 44 ARG H H 1 6.978362649 . . . . . . . . 28 ARG H . 53619 5 40 . 1 . 1 44 44 ARG N N 15 117.6918262 . . . . . . . . 28 ARG N . 53619 5 41 . 1 . 1 45 45 GLN H H 1 6.804560934 . . . . . . . . 29 GLN H . 53619 5 42 . 1 . 1 45 45 GLN N N 15 118.3212616 . . . . . . . . 29 GLN N . 53619 5 43 . 1 . 1 47 47 LYS H H 1 7.914376072 . . . . . . . . 31 LYS H . 53619 5 44 . 1 . 1 47 47 LYS N N 15 117.5860523 . . . . . . . . 31 LYS N . 53619 5 45 . 1 . 1 48 48 ILE H H 1 7.715920448 . . . . . . . . 32 ILE H . 53619 5 46 . 1 . 1 48 48 ILE N N 15 126.0735783 . . . . . . . . 32 ILE N . 53619 5 47 . 1 . 1 49 49 THR H H 1 8.104356214 . . . . . . . . 33 THR H . 53619 5 48 . 1 . 1 49 49 THR N N 15 116.4309441 . . . . . . . . 33 THR N . 53619 5 49 . 1 . 1 50 50 ARG H H 1 7.50002367 . . . . . . . . 34 ARG H . 53619 5 50 . 1 . 1 50 50 ARG N N 15 123.8086049 . . . . . . . . 34 ARG N . 53619 5 51 . 1 . 1 51 51 THR H H 1 8.941973381 . . . . . . . . 35 THR H . 53619 5 52 . 1 . 1 51 51 THR N N 15 113.5725269 . . . . . . . . 35 THR N . 53619 5 53 . 1 . 1 52 52 LYS H H 1 8.788039235 . . . . . . . . 36 LYS H . 53619 5 54 . 1 . 1 52 52 LYS N N 15 122.3148794 . . . . . . . . 36 LYS N . 53619 5 55 . 1 . 1 53 53 GLU H H 1 8.488435204 . . . . . . . . 37 GLU H . 53619 5 56 . 1 . 1 53 53 GLU N N 15 118.3236962 . . . . . . . . 37 GLU N . 53619 5 57 . 1 . 1 54 54 GLU H H 1 7.867607743 . . . . . . . . 38 GLU H . 53619 5 58 . 1 . 1 54 54 GLU N N 15 121.759431 . . . . . . . . 38 GLU N . 53619 5 59 . 1 . 1 55 55 ALA H H 1 8.567349656 . . . . . . . . 39 ALA H . 53619 5 60 . 1 . 1 55 55 ALA N N 15 121.9103187 . . . . . . . . 39 ALA N . 53619 5 61 . 1 . 1 56 56 LEU H H 1 8.177343402 . . . . . . . . 40 LEU H . 53619 5 62 . 1 . 1 56 56 LEU N N 15 120.0119729 . . . . . . . . 40 LEU N . 53619 5 63 . 1 . 1 57 57 GLU H H 1 7.602670147 . . . . . . . . 41 GLU H . 53619 5 64 . 1 . 1 57 57 GLU N N 15 119.2574423 . . . . . . . . 41 GLU N . 53619 5 65 . 1 . 1 58 58 LEU H H 1 7.671958579 . . . . . . . . 42 LEU H . 53619 5 66 . 1 . 1 58 58 LEU N N 15 121.1192545 . . . . . . . . 42 LEU N . 53619 5 67 . 1 . 1 59 59 ILE H H 1 7.925460081 . . . . . . . . 43 ILE H . 53619 5 68 . 1 . 1 59 59 ILE N N 15 119.7158921 . . . . . . . . 43 ILE N . 53619 5 69 . 1 . 1 60 60 ASN H H 1 8.637605513 . . . . . . . . 44 ASN H . 53619 5 70 . 1 . 1 60 60 ASN N N 15 118.8918917 . . . . . . . . 44 ASN N . 53619 5 71 . 1 . 1 61 61 GLY H H 1 7.883131134 . . . . . . . . 45 GLY H . 53619 5 72 . 1 . 1 61 61 GLY N N 15 110.1342447 . . . . . . . . 45 GLY N . 53619 5 73 . 1 . 1 62 62 TYR H H 1 8.009760889 . . . . . . . . 46 TYR H . 53619 5 74 . 1 . 1 62 62 TYR N N 15 122.5949851 . . . . . . . . 46 TYR N . 53619 5 75 . 1 . 1 63 63 ILE H H 1 8.546046247 . . . . . . . . 47 ILE H . 53619 5 76 . 1 . 1 63 63 ILE N N 15 118.7936064 . . . . . . . . 47 ILE N . 53619 5 77 . 1 . 1 64 64 GLN H H 1 7.704426462 . . . . . . . . 48 GLN H . 53619 5 78 . 1 . 1 64 64 GLN N N 15 117.4624676 . . . . . . . . 48 GLN N . 53619 5 79 . 1 . 1 65 65 LYS H H 1 7.968670757 . . . . . . . . 49 LYS H . 53619 5 80 . 1 . 1 65 65 LYS N N 15 120.1412524 . . . . . . . . 49 LYS N . 53619 5 81 . 1 . 1 66 66 ILE H H 1 8.086195561 . . . . . . . . 50 ILE H . 53619 5 82 . 1 . 1 66 66 ILE N N 15 120.0067851 . . . . . . . . 50 ILE N . 53619 5 83 . 1 . 1 67 67 LYS H H 1 8.94407805 . . . . . . . . 51 LYS H . 53619 5 84 . 1 . 1 67 67 LYS N N 15 120.8414982 . . . . . . . . 51 LYS N . 53619 5 85 . 1 . 1 68 68 SER H H 1 8.065138521 . . . . . . . . 52 SER H . 53619 5 86 . 1 . 1 68 68 SER N N 15 111.4841685 . . . . . . . . 52 SER N . 53619 5 87 . 1 . 1 69 69 GLY H H 1 7.743313961 . . . . . . . . 53 GLY H . 53619 5 88 . 1 . 1 69 69 GLY N N 15 110.1967393 . . . . . . . . 53 GLY N . 53619 5 89 . 1 . 1 70 70 GLU H H 1 8.180937687 . . . . . . . . 54 GLU H . 53619 5 90 . 1 . 1 70 70 GLU N N 15 121.6287649 . . . . . . . . 54 GLU N . 53619 5 91 . 1 . 1 71 71 GLU H H 1 7.300693373 . . . . . . . . 55 GLU H . 53619 5 92 . 1 . 1 71 71 GLU N N 15 114.3026043 . . . . . . . . 55 GLU N . 53619 5 93 . 1 . 1 72 72 ASP H H 1 8.272566674 . . . . . . . . 56 ASP H . 53619 5 94 . 1 . 1 72 72 ASP N N 15 118.6097117 . . . . . . . . 56 ASP N . 53619 5 95 . 1 . 1 73 73 PHE H H 1 9.017384682 . . . . . . . . 57 PHE H . 53619 5 96 . 1 . 1 73 73 PHE N N 15 122.2094502 . . . . . . . . 57 PHE N . 53619 5 97 . 1 . 1 74 74 GLU H H 1 8.888519337 . . . . . . . . 58 GLU H . 53619 5 98 . 1 . 1 74 74 GLU N N 15 116.6065923 . . . . . . . . 58 GLU N . 53619 5 99 . 1 . 1 75 75 SER H H 1 8.028114686 . . . . . . . . 59 SER H . 53619 5 100 . 1 . 1 75 75 SER N N 15 115.9991718 . . . . . . . . 59 SER N . 53619 5 101 . 1 . 1 76 76 LEU H H 1 7.640614432 . . . . . . . . 60 LEU H . 53619 5 102 . 1 . 1 76 76 LEU N N 15 120.7772615 . . . . . . . . 60 LEU N . 53619 5 103 . 1 . 1 77 77 ALA H H 1 8.720573571 . . . . . . . . 61 ALA H . 53619 5 104 . 1 . 1 77 77 ALA N N 15 122.5522824 . . . . . . . . 61 ALA N . 53619 5 105 . 1 . 1 78 78 SER H H 1 7.627151439 . . . . . . . . 62 SER H . 53619 5 106 . 1 . 1 78 78 SER N N 15 108.489469 . . . . . . . . 62 SER N . 53619 5 107 . 1 . 1 79 79 GLN H H 1 6.783947866 . . . . . . . . 63 GLN H . 53619 5 108 . 1 . 1 79 79 GLN N N 15 115.0002881 . . . . . . . . 63 GLN N . 53619 5 109 . 1 . 1 80 80 PHE H H 1 8.057329302 . . . . . . . . 64 PHE H . 53619 5 110 . 1 . 1 80 80 PHE N N 15 112.541125 . . . . . . . . 64 PHE N . 53619 5 111 . 1 . 1 81 81 SER H H 1 7.770946741 . . . . . . . . 65 SER H . 53619 5 112 . 1 . 1 81 81 SER N N 15 111.2969871 . . . . . . . . 65 SER N . 53619 5 113 . 1 . 1 82 82 ASP H H 1 9.839700932 . . . . . . . . 66 ASP H . 53619 5 114 . 1 . 1 82 82 ASP N N 15 124.5968021 . . . . . . . . 66 ASP N . 53619 5 115 . 1 . 1 83 83 CYS H H 1 8.056655518 . . . . . . . . 67 CYS H . 53619 5 116 . 1 . 1 83 83 CYS N N 15 123.1227562 . . . . . . . . 67 CYS N . 53619 5 117 . 1 . 1 85 85 SER H H 1 9.783042222 . . . . . . . . 69 SER H . 53619 5 118 . 1 . 1 85 85 SER N N 15 123.3317149 . . . . . . . . 69 SER N . 53619 5 119 . 1 . 1 86 86 ALA H H 1 8.459336745 . . . . . . . . 70 ALA H . 53619 5 120 . 1 . 1 86 86 ALA N N 15 132.0961168 . . . . . . . . 70 ALA N . 53619 5 121 . 1 . 1 87 87 LYS H H 1 6.989593751 . . . . . . . . 71 LYS H . 53619 5 122 . 1 . 1 87 87 LYS N N 15 113.878613 . . . . . . . . 71 LYS N . 53619 5 123 . 1 . 1 88 88 ALA H H 1 7.656239638 . . . . . . . . 72 ALA H . 53619 5 124 . 1 . 1 88 88 ALA N N 15 124.1730071 . . . . . . . . 72 ALA N . 53619 5 125 . 1 . 1 89 89 ARG H H 1 8.001283513 . . . . . . . . 73 ARG H . 53619 5 126 . 1 . 1 89 89 ARG N N 15 115.2504625 . . . . . . . . 73 ARG N . 53619 5 127 . 1 . 1 91 91 ASP H H 1 7.10919655 . . . . . . . . 75 ASP H . 53619 5 128 . 1 . 1 91 91 ASP N N 15 118.7387615 . . . . . . . . 75 ASP N . 53619 5 129 . 1 . 1 92 92 LEU H H 1 8.695843698 . . . . . . . . 76 LEU H . 53619 5 130 . 1 . 1 92 92 LEU N N 15 125.4492763 . . . . . . . . 76 LEU N . 53619 5 131 . 1 . 1 93 93 GLY H H 1 8.234906753 . . . . . . . . 77 GLY H . 53619 5 132 . 1 . 1 93 93 GLY N N 15 108.8014465 . . . . . . . . 77 GLY N . 53619 5 133 . 1 . 1 94 94 ALA H H 1 8.04176381 . . . . . . . . 78 ALA H . 53619 5 134 . 1 . 1 94 94 ALA N N 15 119.197518 . . . . . . . . 78 ALA N . 53619 5 135 . 1 . 1 95 95 PHE H H 1 8.853481233 . . . . . . . . 79 PHE H . 53619 5 136 . 1 . 1 95 95 PHE N N 15 117.6568705 . . . . . . . . 79 PHE N . 53619 5 137 . 1 . 1 96 96 SER H H 1 8.417908042 . . . . . . . . 80 SER H . 53619 5 138 . 1 . 1 96 96 SER N N 15 113.8516162 . . . . . . . . 80 SER N . 53619 5 139 . 1 . 1 97 97 ARG H H 1 8.839548641 . . . . . . . . 81 ARG H . 53619 5 140 . 1 . 1 97 97 ARG N N 15 121.4024247 . . . . . . . . 81 ARG N . 53619 5 141 . 1 . 1 98 98 GLY H H 1 10.22076302 . . . . . . . . 82 GLY H . 53619 5 142 . 1 . 1 98 98 GLY N N 15 112.484156 . . . . . . . . 82 GLY N . 53619 5 143 . 1 . 1 99 99 GLN H H 1 7.78085058 . . . . . . . . 83 GLN H . 53619 5 144 . 1 . 1 99 99 GLN N N 15 118.8160511 . . . . . . . . 83 GLN N . 53619 5 145 . 1 . 1 100 100 MET H H 1 9.047452904 . . . . . . . . 84 MET H . 53619 5 146 . 1 . 1 100 100 MET N N 15 118.0738529 . . . . . . . . 84 MET N . 53619 5 147 . 1 . 1 101 101 GLN H H 1 8.434198673 . . . . . . . . 85 GLN H . 53619 5 148 . 1 . 1 101 101 GLN N N 15 118.6276833 . . . . . . . . 85 GLN N . 53619 5 149 . 1 . 1 104 104 PHE H H 1 6.949832501 . . . . . . . . 88 PHE H . 53619 5 150 . 1 . 1 104 104 PHE N N 15 116.2937465 . . . . . . . . 88 PHE N . 53619 5 151 . 1 . 1 105 105 GLU H H 1 8.601301447 . . . . . . . . 89 GLU H . 53619 5 152 . 1 . 1 105 105 GLU N N 15 123.0130582 . . . . . . . . 89 GLU N . 53619 5 153 . 1 . 1 106 106 ASP H H 1 9.125106767 . . . . . . . . 90 ASP H . 53619 5 154 . 1 . 1 106 106 ASP N N 15 118.765789 . . . . . . . . 90 ASP N . 53619 5 155 . 1 . 1 107 107 ALA H H 1 7.058618864 . . . . . . . . 91 ALA H . 53619 5 156 . 1 . 1 107 107 ALA N N 15 118.9885339 . . . . . . . . 91 ALA N . 53619 5 157 . 1 . 1 108 108 SER H H 1 7.834030004 . . . . . . . . 92 SER H . 53619 5 158 . 1 . 1 108 108 SER N N 15 113.7839078 . . . . . . . . 92 SER N . 53619 5 159 . 1 . 1 109 109 PHE H H 1 8.16934706 . . . . . . . . 93 PHE H . 53619 5 160 . 1 . 1 109 109 PHE N N 15 115.0866365 . . . . . . . . 93 PHE N . 53619 5 161 . 1 . 1 110 110 ALA H H 1 6.918557853 . . . . . . . . 94 ALA H . 53619 5 162 . 1 . 1 110 110 ALA N N 15 119.0157331 . . . . . . . . 94 ALA N . 53619 5 163 . 1 . 1 111 111 LEU H H 1 6.858423353 . . . . . . . . 95 LEU H . 53619 5 164 . 1 . 1 111 111 LEU N N 15 119.9964449 . . . . . . . . 95 LEU N . 53619 5 165 . 1 . 1 112 112 ARG H H 1 8.789686274 . . . . . . . . 96 ARG H . 53619 5 166 . 1 . 1 112 112 ARG N N 15 121.983625 . . . . . . . . 96 ARG N . 53619 5 167 . 1 . 1 113 113 THR H H 1 8.411421035 . . . . . . . . 97 THR H . 53619 5 168 . 1 . 1 113 113 THR N N 15 116.947388 . . . . . . . . 97 THR N . 53619 5 169 . 1 . 1 114 114 GLY H H 1 8.864292949 . . . . . . . . 98 GLY H . 53619 5 170 . 1 . 1 114 114 GLY N N 15 115.5182304 . . . . . . . . 98 GLY N . 53619 5 171 . 1 . 1 115 115 GLU H H 1 8.084437125 . . . . . . . . 99 GLU H . 53619 5 172 . 1 . 1 115 115 GLU N N 15 122.0412619 . . . . . . . . 99 GLU N . 53619 5 173 . 1 . 1 116 116 MET H H 1 8.157231429 . . . . . . . . 100 MET H . 53619 5 174 . 1 . 1 116 116 MET N N 15 122.997382 . . . . . . . . 100 MET N . 53619 5 175 . 1 . 1 117 117 SER H H 1 9.610554548 . . . . . . . . 101 SER H . 53619 5 176 . 1 . 1 117 117 SER N N 15 123.4797997 . . . . . . . . 101 SER N . 53619 5 177 . 1 . 1 118 118 GLY H H 1 7.71239214 . . . . . . . . 102 GLY H . 53619 5 178 . 1 . 1 118 118 GLY N N 15 103.0627743 . . . . . . . . 102 GLY N . 53619 5 179 . 1 . 1 120 120 VAL H H 1 9.142675065 . . . . . . . . 104 VAL H . 53619 5 180 . 1 . 1 120 120 VAL N N 15 127.2452676 . . . . . . . . 104 VAL N . 53619 5 181 . 1 . 1 121 121 PHE H H 1 9.034238803 . . . . . . . . 105 PHE H . 53619 5 182 . 1 . 1 121 121 PHE N N 15 127.9076472 . . . . . . . . 105 PHE N . 53619 5 183 . 1 . 1 122 122 THR H H 1 8.977632143 0 . . . . . . . 106 THR H . 53619 5 184 . 1 . 1 122 122 THR N N 15 112.90381 0 . . . . . . . 106 THR N . 53619 5 185 . 1 . 1 123 123 ASP H H 1 8.959219746 . . . . . . . . 107 ASP H . 53619 5 186 . 1 . 1 123 123 ASP N N 15 117.7051458 . . . . . . . . 107 ASP N . 53619 5 187 . 1 . 1 124 124 SER H H 1 8.976988234 . . . . . . . . 108 SER H . 53619 5 188 . 1 . 1 124 124 SER N N 15 114.8192972 . . . . . . . . 108 SER N . 53619 5 189 . 1 . 1 125 125 GLY H H 1 7.594834214 . . . . . . . . 109 GLY H . 53619 5 190 . 1 . 1 125 125 GLY N N 15 110.4069934 . . . . . . . . 109 GLY N . 53619 5 191 . 1 . 1 126 126 ILE H H 1 8.222407241 . . . . . . . . 110 ILE H . 53619 5 192 . 1 . 1 126 126 ILE N N 15 123.2423732 . . . . . . . . 110 ILE N . 53619 5 193 . 1 . 1 127 127 HIS H H 1 9.813344772 . . . . . . . . 111 HIS H . 53619 5 194 . 1 . 1 127 127 HIS N N 15 124.3138014 . . . . . . . . 111 HIS N . 53619 5 195 . 1 . 1 128 128 ILE H H 1 8.440812975 . . . . . . . . 112 ILE H . 53619 5 196 . 1 . 1 128 128 ILE N N 15 115.5304927 . . . . . . . . 112 ILE N . 53619 5 197 . 1 . 1 129 129 ILE H H 1 8.717627027 . . . . . . . . 113 ILE H . 53619 5 198 . 1 . 1 129 129 ILE N N 15 125.4407392 . . . . . . . . 113 ILE N . 53619 5 199 . 1 . 1 130 130 LEU H H 1 8.727708909 . . . . . . . . 114 LEU H . 53619 5 200 . 1 . 1 130 130 LEU N N 15 128.7466031 . . . . . . . . 114 LEU N . 53619 5 201 . 1 . 1 131 131 ARG H H 1 8.013233753 . . . . . . . . 115 ARG H . 53619 5 202 . 1 . 1 131 131 ARG N N 15 127.3861002 . . . . . . . . 115 ARG N . 53619 5 203 . 1 . 1 132 132 THR H H 1 9.004773091 . . . . . . . . 116 THR H . 53619 5 204 . 1 . 1 132 132 THR N N 15 120.9383784 . . . . . . . . 116 THR N . 53619 5 205 . 1 . 1 133 133 GLU H H 1 7.894007548 . . . . . . . . 117 GLU H . 53619 5 206 . 1 . 1 133 133 GLU N N 15 126.1119798 . . . . . . . . 117 GLU N . 53619 5 stop_ save_ save_assigned_chemical_shifts_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 53619 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_1500_uM_ligand _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 6 1500uM . . . 53619 6 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 2 $software_2 . . 53619 6 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 23 23 ALA H H 1 8.543433211 . . . . . . . . 7 ALA H . 53619 6 2 . 1 . 1 23 23 ALA N N 15 122.5527537 . . . . . . . . 7 ALA N . 53619 6 3 . 1 . 1 24 24 ARG H H 1 7.638220908 . . . . . . . . 8 ARG H . 53619 6 4 . 1 . 1 24 24 ARG N N 15 115.3982999 . . . . . . . . 8 ARG N . 53619 6 5 . 1 . 1 25 25 VAL H H 1 7.788551452 . . . . . . . . 9 VAL H . 53619 6 6 . 1 . 1 25 25 VAL N N 15 113.7095205 . . . . . . . . 9 VAL N . 53619 6 7 . 1 . 1 26 26 ARG H H 1 8.137200197 . . . . . . . . 10 ARG H . 53619 6 8 . 1 . 1 26 26 ARG N N 15 120.818936 . . . . . . . . 10 ARG N . 53619 6 9 . 1 . 1 27 27 CYS H H 1 7.149417819 . . . . . . . . 11 CYS H . 53619 6 10 . 1 . 1 27 27 CYS N N 15 117.5156536 . . . . . . . . 11 CYS N . 53619 6 11 . 1 . 1 28 28 SER H H 1 9.295239394 . . . . . . . . 12 SER H . 53619 6 12 . 1 . 1 28 28 SER N N 15 116.5195463 . . . . . . . . 12 SER N . 53619 6 13 . 1 . 1 29 29 HIS H H 1 9.715988913 . . . . . . . . 13 HIS H . 53619 6 14 . 1 . 1 29 29 HIS N N 15 120.1633038 . . . . . . . . 13 HIS N . 53619 6 15 . 1 . 1 30 30 LEU H H 1 8.816347798 . . . . . . . . 14 LEU H . 53619 6 16 . 1 . 1 30 30 LEU N N 15 125.2851243 . . . . . . . . 14 LEU N . 53619 6 17 . 1 . 1 31 31 LEU H H 1 7.988743906 . . . . . . . . 15 LEU H . 53619 6 18 . 1 . 1 31 31 LEU N N 15 126.9819742 . . . . . . . . 15 LEU N . 53619 6 19 . 1 . 1 32 32 VAL H H 1 9.449259921 . . . . . . . . 16 VAL H . 53619 6 20 . 1 . 1 32 32 VAL N N 15 128.3088192 . . . . . . . . 16 VAL N . 53619 6 21 . 1 . 1 33 33 LYS H H 1 9.049854532 . . . . . . . . 17 LYS H . 53619 6 22 . 1 . 1 33 33 LYS N N 15 125.473264 . . . . . . . . 17 LYS N . 53619 6 23 . 1 . 1 34 34 HIS H H 1 8.250747534 . . . . . . . . 18 HIS H . 53619 6 24 . 1 . 1 34 34 HIS N N 15 114.0221258 . . . . . . . . 18 HIS N . 53619 6 25 . 1 . 1 35 35 SER H H 1 9.435871462 . . . . . . . . 19 SER H . 53619 6 26 . 1 . 1 35 35 SER N N 15 113.8324671 . . . . . . . . 19 SER N . 53619 6 27 . 1 . 1 36 36 GLN H H 1 9.119860397 . . . . . . . . 20 GLN H . 53619 6 28 . 1 . 1 36 36 GLN N N 15 120.4518053 . . . . . . . . 20 GLN N . 53619 6 29 . 1 . 1 37 37 SER H H 1 7.772248404 . . . . . . . . 21 SER H . 53619 6 30 . 1 . 1 37 37 SER N N 15 121.1358416 . . . . . . . . 21 SER N . 53619 6 31 . 1 . 1 38 38 ARG H H 1 8.016151906 . . . . . . . . 22 ARG H . 53619 6 32 . 1 . 1 38 38 ARG N N 15 123.0386094 . . . . . . . . 22 ARG N . 53619 6 33 . 1 . 1 41 41 SER H H 1 9.117516282 . . . . . . . . 25 SER H . 53619 6 34 . 1 . 1 41 41 SER N N 15 121.3578936 . . . . . . . . 25 SER N . 53619 6 35 . 1 . 1 42 42 SER H H 1 8.916398904 . . . . . . . . 26 SER H . 53619 6 36 . 1 . 1 42 42 SER N N 15 118.9089655 . . . . . . . . 26 SER N . 53619 6 37 . 1 . 1 43 43 TRP H H 1 8.399524632 . . . . . . . . 27 TRP H . 53619 6 38 . 1 . 1 43 43 TRP N N 15 121.8320611 . . . . . . . . 27 TRP N . 53619 6 39 . 1 . 1 44 44 ARG H H 1 6.984542071 . . . . . . . . 28 ARG H . 53619 6 40 . 1 . 1 44 44 ARG N N 15 117.6737836 . . . . . . . . 28 ARG N . 53619 6 41 . 1 . 1 45 45 GLN H H 1 6.804698574 . . . . . . . . 29 GLN H . 53619 6 42 . 1 . 1 45 45 GLN N N 15 118.2651578 . . . . . . . . 29 GLN N . 53619 6 43 . 1 . 1 47 47 LYS H H 1 7.913731024 . . . . . . . . 31 LYS H . 53619 6 44 . 1 . 1 47 47 LYS N N 15 117.6098812 . . . . . . . . 31 LYS N . 53619 6 45 . 1 . 1 48 48 ILE H H 1 7.718263183 . . . . . . . . 32 ILE H . 53619 6 46 . 1 . 1 48 48 ILE N N 15 126.0695939 . . . . . . . . 32 ILE N . 53619 6 47 . 1 . 1 49 49 THR H H 1 8.10359845 . . . . . . . . 33 THR H . 53619 6 48 . 1 . 1 49 49 THR N N 15 116.3521676 . . . . . . . . 33 THR N . 53619 6 49 . 1 . 1 50 50 ARG H H 1 7.497155398 . . . . . . . . 34 ARG H . 53619 6 50 . 1 . 1 50 50 ARG N N 15 123.7923046 . . . . . . . . 34 ARG N . 53619 6 51 . 1 . 1 51 51 THR H H 1 8.942973453 . . . . . . . . 35 THR H . 53619 6 52 . 1 . 1 51 51 THR N N 15 113.5983445 . . . . . . . . 35 THR N . 53619 6 53 . 1 . 1 52 52 LYS H H 1 8.791125953 . . . . . . . . 36 LYS H . 53619 6 54 . 1 . 1 52 52 LYS N N 15 122.3367007 . . . . . . . . 36 LYS N . 53619 6 55 . 1 . 1 53 53 GLU H H 1 8.491576727 . . . . . . . . 37 GLU H . 53619 6 56 . 1 . 1 53 53 GLU N N 15 118.3323675 . . . . . . . . 37 GLU N . 53619 6 57 . 1 . 1 54 54 GLU H H 1 7.866900475 . . . . . . . . 38 GLU H . 53619 6 58 . 1 . 1 54 54 GLU N N 15 121.711231 . . . . . . . . 38 GLU N . 53619 6 59 . 1 . 1 55 55 ALA H H 1 8.568900664 . . . . . . . . 39 ALA H . 53619 6 60 . 1 . 1 55 55 ALA N N 15 121.9109866 . . . . . . . . 39 ALA N . 53619 6 61 . 1 . 1 56 56 LEU H H 1 8.190375996 . . . . . . . . 40 LEU H . 53619 6 62 . 1 . 1 56 56 LEU N N 15 120.0257598 . . . . . . . . 40 LEU N . 53619 6 63 . 1 . 1 57 57 GLU H H 1 7.604195848 . . . . . . . . 41 GLU H . 53619 6 64 . 1 . 1 57 57 GLU N N 15 119.2685648 . . . . . . . . 41 GLU N . 53619 6 65 . 1 . 1 58 58 LEU H H 1 7.674786348 . . . . . . . . 42 LEU H . 53619 6 66 . 1 . 1 58 58 LEU N N 15 121.1303661 . . . . . . . . 42 LEU N . 53619 6 67 . 1 . 1 59 59 ILE H H 1 7.934224838 . . . . . . . . 43 ILE H . 53619 6 68 . 1 . 1 59 59 ILE N N 15 119.6831153 . . . . . . . . 43 ILE N . 53619 6 69 . 1 . 1 60 60 ASN H H 1 8.636286517 . . . . . . . . 44 ASN H . 53619 6 70 . 1 . 1 60 60 ASN N N 15 118.9010509 . . . . . . . . 44 ASN N . 53619 6 71 . 1 . 1 61 61 GLY H H 1 7.879291861 . . . . . . . . 45 GLY H . 53619 6 72 . 1 . 1 61 61 GLY N N 15 110.1475757 . . . . . . . . 45 GLY N . 53619 6 73 . 1 . 1 62 62 TYR H H 1 8.010941345 . . . . . . . . 46 TYR H . 53619 6 74 . 1 . 1 62 62 TYR N N 15 122.5933316 . . . . . . . . 46 TYR N . 53619 6 75 . 1 . 1 63 63 ILE H H 1 8.54182417 . . . . . . . . 47 ILE H . 53619 6 76 . 1 . 1 63 63 ILE N N 15 118.7876884 . . . . . . . . 47 ILE N . 53619 6 77 . 1 . 1 64 64 GLN H H 1 7.707569556 . . . . . . . . 48 GLN H . 53619 6 78 . 1 . 1 64 64 GLN N N 15 117.4543388 . . . . . . . . 48 GLN N . 53619 6 79 . 1 . 1 65 65 LYS H H 1 7.970932755 . . . . . . . . 49 LYS H . 53619 6 80 . 1 . 1 65 65 LYS N N 15 120.1431245 . . . . . . . . 49 LYS N . 53619 6 81 . 1 . 1 66 66 ILE H H 1 8.086810396 . . . . . . . . 50 ILE H . 53619 6 82 . 1 . 1 66 66 ILE N N 15 120.0047822 . . . . . . . . 50 ILE N . 53619 6 83 . 1 . 1 67 67 LYS H H 1 8.942021937 . . . . . . . . 51 LYS H . 53619 6 84 . 1 . 1 67 67 LYS N N 15 120.8334612 . . . . . . . . 51 LYS N . 53619 6 85 . 1 . 1 68 68 SER H H 1 8.065289635 . . . . . . . . 52 SER H . 53619 6 86 . 1 . 1 68 68 SER N N 15 111.5122845 . . . . . . . . 52 SER N . 53619 6 87 . 1 . 1 69 69 GLY H H 1 7.74109204 . . . . . . . . 53 GLY H . 53619 6 88 . 1 . 1 69 69 GLY N N 15 110.1776395 . . . . . . . . 53 GLY N . 53619 6 89 . 1 . 1 70 70 GLU H H 1 8.179321217 . . . . . . . . 54 GLU H . 53619 6 90 . 1 . 1 70 70 GLU N N 15 121.6024967 . . . . . . . . 54 GLU N . 53619 6 91 . 1 . 1 71 71 GLU H H 1 7.299425774 . . . . . . . . 55 GLU H . 53619 6 92 . 1 . 1 71 71 GLU N N 15 114.2947053 . . . . . . . . 55 GLU N . 53619 6 93 . 1 . 1 72 72 ASP H H 1 8.277059966 . . . . . . . . 56 ASP H . 53619 6 94 . 1 . 1 72 72 ASP N N 15 118.6357124 . . . . . . . . 56 ASP N . 53619 6 95 . 1 . 1 73 73 PHE H H 1 9.021895892 . . . . . . . . 57 PHE H . 53619 6 96 . 1 . 1 73 73 PHE N N 15 122.2095705 . . . . . . . . 57 PHE N . 53619 6 97 . 1 . 1 74 74 GLU H H 1 8.880889463 . . . . . . . . 58 GLU H . 53619 6 98 . 1 . 1 74 74 GLU N N 15 116.6214447 . . . . . . . . 58 GLU N . 53619 6 99 . 1 . 1 75 75 SER H H 1 8.032954985 . . . . . . . . 59 SER H . 53619 6 100 . 1 . 1 75 75 SER N N 15 116.0212762 . . . . . . . . 59 SER N . 53619 6 101 . 1 . 1 76 76 LEU H H 1 7.641964446 . . . . . . . . 60 LEU H . 53619 6 102 . 1 . 1 76 76 LEU N N 15 120.7823414 . . . . . . . . 60 LEU N . 53619 6 103 . 1 . 1 77 77 ALA H H 1 8.722231325 . . . . . . . . 61 ALA H . 53619 6 104 . 1 . 1 77 77 ALA N N 15 122.5204462 . . . . . . . . 61 ALA N . 53619 6 105 . 1 . 1 78 78 SER H H 1 7.629326202 . . . . . . . . 62 SER H . 53619 6 106 . 1 . 1 78 78 SER N N 15 108.468461 . . . . . . . . 62 SER N . 53619 6 107 . 1 . 1 79 79 GLN H H 1 6.785048932 . . . . . . . . 63 GLN H . 53619 6 108 . 1 . 1 79 79 GLN N N 15 114.9814563 . . . . . . . . 63 GLN N . 53619 6 109 . 1 . 1 80 80 PHE H H 1 8.062014425 . . . . . . . . 64 PHE H . 53619 6 110 . 1 . 1 80 80 PHE N N 15 112.5953408 . . . . . . . . 64 PHE N . 53619 6 111 . 1 . 1 81 81 SER H H 1 7.771529146 . . . . . . . . 65 SER H . 53619 6 112 . 1 . 1 81 81 SER N N 15 111.2765848 . . . . . . . . 65 SER N . 53619 6 113 . 1 . 1 82 82 ASP H H 1 9.838620596 . . . . . . . . 66 ASP H . 53619 6 114 . 1 . 1 82 82 ASP N N 15 124.5888302 . . . . . . . . 66 ASP N . 53619 6 115 . 1 . 1 83 83 CYS H H 1 8.056504327 . . . . . . . . 67 CYS H . 53619 6 116 . 1 . 1 83 83 CYS N N 15 123.0655095 . . . . . . . . 67 CYS N . 53619 6 117 . 1 . 1 84 84 SER H H 1 8.695457715 . . . . . . . . 68 SER H . 53619 6 118 . 1 . 1 84 84 SER N N 15 127.2366408 . . . . . . . . 68 SER N . 53619 6 119 . 1 . 1 85 85 SER H H 1 9.783164172 . . . . . . . . 69 SER H . 53619 6 120 . 1 . 1 85 85 SER N N 15 123.275756 . . . . . . . . 69 SER N . 53619 6 121 . 1 . 1 86 86 ALA H H 1 8.453688612 . . . . . . . . 70 ALA H . 53619 6 122 . 1 . 1 86 86 ALA N N 15 132.0944059 . . . . . . . . 70 ALA N . 53619 6 123 . 1 . 1 87 87 LYS H H 1 7.003185796 . . . . . . . . 71 LYS H . 53619 6 124 . 1 . 1 87 87 LYS N N 15 113.868333 . . . . . . . . 71 LYS N . 53619 6 125 . 1 . 1 88 88 ALA H H 1 7.658282156 . . . . . . . . 72 ALA H . 53619 6 126 . 1 . 1 88 88 ALA N N 15 124.1488849 . . . . . . . . 72 ALA N . 53619 6 127 . 1 . 1 89 89 ARG H H 1 8.004813786 . . . . . . . . 73 ARG H . 53619 6 128 . 1 . 1 89 89 ARG N N 15 115.2294494 . . . . . . . . 73 ARG N . 53619 6 129 . 1 . 1 91 91 ASP H H 1 7.11444019 . . . . . . . . 75 ASP H . 53619 6 130 . 1 . 1 91 91 ASP N N 15 118.7812095 . . . . . . . . 75 ASP N . 53619 6 131 . 1 . 1 92 92 LEU H H 1 8.708237003 . . . . . . . . 76 LEU H . 53619 6 132 . 1 . 1 92 92 LEU N N 15 125.4764055 . . . . . . . . 76 LEU N . 53619 6 133 . 1 . 1 93 93 GLY H H 1 8.239728107 . . . . . . . . 77 GLY H . 53619 6 134 . 1 . 1 93 93 GLY N N 15 108.7551316 . . . . . . . . 77 GLY N . 53619 6 135 . 1 . 1 94 94 ALA H H 1 8.042432434 . . . . . . . . 78 ALA H . 53619 6 136 . 1 . 1 94 94 ALA N N 15 119.1900926 . . . . . . . . 78 ALA N . 53619 6 137 . 1 . 1 95 95 PHE H H 1 8.853537323 . . . . . . . . 79 PHE H . 53619 6 138 . 1 . 1 95 95 PHE N N 15 117.6116965 . . . . . . . . 79 PHE N . 53619 6 139 . 1 . 1 96 96 SER H H 1 8.418734719 . . . . . . . . 80 SER H . 53619 6 140 . 1 . 1 96 96 SER N N 15 113.8532442 . . . . . . . . 80 SER N . 53619 6 141 . 1 . 1 97 97 ARG H H 1 8.841961376 . . . . . . . . 81 ARG H . 53619 6 142 . 1 . 1 97 97 ARG N N 15 121.3947835 . . . . . . . . 81 ARG N . 53619 6 143 . 1 . 1 98 98 GLY H H 1 10.20757413 . . . . . . . . 82 GLY H . 53619 6 144 . 1 . 1 98 98 GLY N N 15 112.4853414 . . . . . . . . 82 GLY N . 53619 6 145 . 1 . 1 99 99 GLN H H 1 7.777564156 . . . . . . . . 83 GLN H . 53619 6 146 . 1 . 1 99 99 GLN N N 15 118.788759 . . . . . . . . 83 GLN N . 53619 6 147 . 1 . 1 100 100 MET H H 1 9.047215217 . . . . . . . . 84 MET H . 53619 6 148 . 1 . 1 100 100 MET N N 15 118.0891377 . . . . . . . . 84 MET N . 53619 6 149 . 1 . 1 101 101 GLN H H 1 8.365869924 . . . . . . . . 85 GLN H . 53619 6 150 . 1 . 1 101 101 GLN N N 15 118.658683 . . . . . . . . 85 GLN N . 53619 6 151 . 1 . 1 104 104 PHE H H 1 6.961495673 . . . . . . . . 88 PHE H . 53619 6 152 . 1 . 1 104 104 PHE N N 15 116.3109619 . . . . . . . . 88 PHE N . 53619 6 153 . 1 . 1 105 105 GLU H H 1 8.585383169 . . . . . . . . 89 GLU H . 53619 6 154 . 1 . 1 105 105 GLU N N 15 122.937341 . . . . . . . . 89 GLU N . 53619 6 155 . 1 . 1 106 106 ASP H H 1 9.136750591 . . . . . . . . 90 ASP H . 53619 6 156 . 1 . 1 106 106 ASP N N 15 118.8164383 . . . . . . . . 90 ASP N . 53619 6 157 . 1 . 1 107 107 ALA H H 1 7.061852719 . . . . . . . . 91 ALA H . 53619 6 158 . 1 . 1 107 107 ALA N N 15 118.9780329 . . . . . . . . 91 ALA N . 53619 6 159 . 1 . 1 108 108 SER H H 1 7.824964195 . . . . . . . . 92 SER H . 53619 6 160 . 1 . 1 108 108 SER N N 15 113.7352577 . . . . . . . . 92 SER N . 53619 6 161 . 1 . 1 109 109 PHE H H 1 8.166251845 . . . . . . . . 93 PHE H . 53619 6 162 . 1 . 1 109 109 PHE N N 15 115.0858863 . . . . . . . . 93 PHE N . 53619 6 163 . 1 . 1 110 110 ALA H H 1 6.92148622 . . . . . . . . 94 ALA H . 53619 6 164 . 1 . 1 110 110 ALA N N 15 118.9820356 . . . . . . . . 94 ALA N . 53619 6 165 . 1 . 1 111 111 LEU H H 1 6.85544423 . . . . . . . . 95 LEU H . 53619 6 166 . 1 . 1 111 111 LEU N N 15 119.937588 . . . . . . . . 95 LEU N . 53619 6 167 . 1 . 1 112 112 ARG H H 1 8.78765469 . . . . . . . . 96 ARG H . 53619 6 168 . 1 . 1 112 112 ARG N N 15 122.0563019 . . . . . . . . 96 ARG N . 53619 6 169 . 1 . 1 113 113 THR H H 1 8.410089941 . . . . . . . . 97 THR H . 53619 6 170 . 1 . 1 113 113 THR N N 15 116.9075953 . . . . . . . . 97 THR N . 53619 6 171 . 1 . 1 114 114 GLY H H 1 8.864532474 . . . . . . . . 98 GLY H . 53619 6 172 . 1 . 1 114 114 GLY N N 15 115.5001378 . . . . . . . . 98 GLY N . 53619 6 173 . 1 . 1 115 115 GLU H H 1 8.081663698 . . . . . . . . 99 GLU H . 53619 6 174 . 1 . 1 115 115 GLU N N 15 121.9816406 . . . . . . . . 99 GLU N . 53619 6 175 . 1 . 1 116 116 MET H H 1 8.164279954 . . . . . . . . 100 MET H . 53619 6 176 . 1 . 1 116 116 MET N N 15 122.9482331 . . . . . . . . 100 MET N . 53619 6 177 . 1 . 1 117 117 SER H H 1 9.610197548 . . . . . . . . 101 SER H . 53619 6 178 . 1 . 1 117 117 SER N N 15 123.448602 . . . . . . . . 101 SER N . 53619 6 179 . 1 . 1 118 118 GLY H H 1 7.715513232 . . . . . . . . 102 GLY H . 53619 6 180 . 1 . 1 118 118 GLY N N 15 103.0564363 . . . . . . . . 102 GLY N . 53619 6 181 . 1 . 1 120 120 VAL H H 1 9.141852186 . . . . . . . . 104 VAL H . 53619 6 182 . 1 . 1 120 120 VAL N N 15 127.2183009 . . . . . . . . 104 VAL N . 53619 6 183 . 1 . 1 121 121 PHE H H 1 9.035231801 . . . . . . . . 105 PHE H . 53619 6 184 . 1 . 1 121 121 PHE N N 15 127.9337211 . . . . . . . . 105 PHE N . 53619 6 185 . 1 . 1 122 122 THR H H 1 8.981542047 . . . . . . . . 106 THR H . 53619 6 186 . 1 . 1 122 122 THR N N 15 112.90381 . . . . . . . . 106 THR N . 53619 6 187 . 1 . 1 123 123 ASP H H 1 8.966626792 . . . . . . . . 107 ASP H . 53619 6 188 . 1 . 1 123 123 ASP N N 15 117.7098978 . . . . . . . . 107 ASP N . 53619 6 189 . 1 . 1 124 124 SER H H 1 8.963476332 . . . . . . . . 108 SER H . 53619 6 190 . 1 . 1 124 124 SER N N 15 114.8187976 . . . . . . . . 108 SER N . 53619 6 191 . 1 . 1 125 125 GLY H H 1 7.594103549 . . . . . . . . 109 GLY H . 53619 6 192 . 1 . 1 125 125 GLY N N 15 110.3862333 . . . . . . . . 109 GLY N . 53619 6 193 . 1 . 1 126 126 ILE H H 1 8.223919499 . . . . . . . . 110 ILE H . 53619 6 194 . 1 . 1 126 126 ILE N N 15 123.2172844 . . . . . . . . 110 ILE N . 53619 6 195 . 1 . 1 127 127 HIS H H 1 9.823856899 . . . . . . . . 111 HIS H . 53619 6 196 . 1 . 1 127 127 HIS N N 15 124.3211782 . . . . . . . . 111 HIS N . 53619 6 197 . 1 . 1 128 128 ILE H H 1 8.432030428 . . . . . . . . 112 ILE H . 53619 6 198 . 1 . 1 128 128 ILE N N 15 115.4592356 . . . . . . . . 112 ILE N . 53619 6 199 . 1 . 1 129 129 ILE H H 1 8.696600197 . . . . . . . . 113 ILE H . 53619 6 200 . 1 . 1 129 129 ILE N N 15 125.3555015 . . . . . . . . 113 ILE N . 53619 6 201 . 1 . 1 130 130 LEU H H 1 8.72895561 . . . . . . . . 114 LEU H . 53619 6 202 . 1 . 1 130 130 LEU N N 15 128.6563831 . . . . . . . . 114 LEU N . 53619 6 203 . 1 . 1 131 131 ARG H H 1 8.017876729 . . . . . . . . 115 ARG H . 53619 6 204 . 1 . 1 131 131 ARG N N 15 127.3512838 . . . . . . . . 115 ARG N . 53619 6 205 . 1 . 1 132 132 THR H H 1 9.011391776 . . . . . . . . 116 THR H . 53619 6 206 . 1 . 1 132 132 THR N N 15 120.944832 . . . . . . . . 116 THR N . 53619 6 207 . 1 . 1 133 133 GLU H H 1 7.895184174 . . . . . . . . 117 GLU H . 53619 6 208 . 1 . 1 133 133 GLU N N 15 126.0782385 . . . . . . . . 117 GLU N . 53619 6 stop_ save_ save_assigned_chemical_shifts_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 53619 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_2000_uM_ligand _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 7 2000um . . . 53619 7 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 2 $software_2 . . 53619 7 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 23 23 ALA H H 1 8.543231027 . . . . . . . . 7 ALA H . 53619 7 2 . 1 . 1 23 23 ALA N N 15 122.5054967 . . . . . . . . 7 ALA N . 53619 7 3 . 1 . 1 24 24 ARG H H 1 7.640976166 . . . . . . . . 8 ARG H . 53619 7 4 . 1 . 1 24 24 ARG N N 15 115.3792454 . . . . . . . . 8 ARG N . 53619 7 5 . 1 . 1 25 25 VAL H H 1 7.790890859 . . . . . . . . 9 VAL H . 53619 7 6 . 1 . 1 25 25 VAL N N 15 113.7083656 . . . . . . . . 9 VAL N . 53619 7 7 . 1 . 1 26 26 ARG H H 1 8.142204026 . . . . . . . . 10 ARG H . 53619 7 8 . 1 . 1 26 26 ARG N N 15 120.8399378 . . . . . . . . 10 ARG N . 53619 7 9 . 1 . 1 27 27 CYS H H 1 7.142846449 . . . . . . . . 11 CYS H . 53619 7 10 . 1 . 1 27 27 CYS N N 15 117.5489557 . . . . . . . . 11 CYS N . 53619 7 11 . 1 . 1 28 28 SER H H 1 9.300147019 . . . . . . . . 12 SER H . 53619 7 12 . 1 . 1 28 28 SER N N 15 116.5712612 . . . . . . . . 12 SER N . 53619 7 13 . 1 . 1 29 29 HIS H H 1 9.702025085 . . . . . . . . 13 HIS H . 53619 7 14 . 1 . 1 29 29 HIS N N 15 120.1541059 . . . . . . . . 13 HIS N . 53619 7 15 . 1 . 1 30 30 LEU H H 1 8.809506296 . . . . . . . . 14 LEU H . 53619 7 16 . 1 . 1 30 30 LEU N N 15 125.3336154 . . . . . . . . 14 LEU N . 53619 7 17 . 1 . 1 31 31 LEU H H 1 7.985605713 . . . . . . . . 15 LEU H . 53619 7 18 . 1 . 1 31 31 LEU N N 15 127.031293 . . . . . . . . 15 LEU N . 53619 7 19 . 1 . 1 32 32 VAL H H 1 9.445945208 . . . . . . . . 16 VAL H . 53619 7 20 . 1 . 1 32 32 VAL N N 15 128.3079742 . . . . . . . . 16 VAL N . 53619 7 21 . 1 . 1 33 33 LYS H H 1 9.048445163 . . . . . . . . 17 LYS H . 53619 7 22 . 1 . 1 33 33 LYS N N 15 125.4874072 . . . . . . . . 17 LYS N . 53619 7 23 . 1 . 1 34 34 HIS H H 1 8.238079194 . . . . . . . . 18 HIS H . 53619 7 24 . 1 . 1 34 34 HIS N N 15 114.024892 . . . . . . . . 18 HIS N . 53619 7 25 . 1 . 1 35 35 SER H H 1 9.435515699 . . . . . . . . 19 SER H . 53619 7 26 . 1 . 1 35 35 SER N N 15 113.8366935 . . . . . . . . 19 SER N . 53619 7 27 . 1 . 1 36 36 GLN H H 1 9.115669353 . . . . . . . . 20 GLN H . 53619 7 28 . 1 . 1 36 36 GLN N N 15 120.4626102 . . . . . . . . 20 GLN N . 53619 7 29 . 1 . 1 37 37 SER H H 1 7.768847346 . . . . . . . . 21 SER H . 53619 7 30 . 1 . 1 37 37 SER N N 15 121.1027636 . . . . . . . . 21 SER N . 53619 7 31 . 1 . 1 38 38 ARG H H 1 8.01772673 . . . . . . . . 22 ARG H . 53619 7 32 . 1 . 1 38 38 ARG N N 15 123.0211011 . . . . . . . . 22 ARG N . 53619 7 33 . 1 . 1 41 41 SER H H 1 9.118208162 . . . . . . . . 25 SER H . 53619 7 34 . 1 . 1 41 41 SER N N 15 121.3317203 . . . . . . . . 25 SER N . 53619 7 35 . 1 . 1 42 42 SER H H 1 8.918906433 . . . . . . . . 26 SER H . 53619 7 36 . 1 . 1 42 42 SER N N 15 118.8803344 . . . . . . . . 26 SER N . 53619 7 37 . 1 . 1 43 43 TRP H H 1 8.398194884 . . . . . . . . 27 TRP H . 53619 7 38 . 1 . 1 43 43 TRP N N 15 121.7619563 . . . . . . . . 27 TRP N . 53619 7 39 . 1 . 1 44 44 ARG H H 1 6.973777746 . . . . . . . . 28 ARG H . 53619 7 40 . 1 . 1 44 44 ARG N N 15 117.5999262 . . . . . . . . 28 ARG N . 53619 7 41 . 1 . 1 45 45 GLN H H 1 6.80750975 . . . . . . . . 29 GLN H . 53619 7 42 . 1 . 1 45 45 GLN N N 15 118.2565729 . . . . . . . . 29 GLN N . 53619 7 43 . 1 . 1 47 47 LYS H H 1 7.910593584 . . . . . . . . 31 LYS H . 53619 7 44 . 1 . 1 47 47 LYS N N 15 117.5492361 . . . . . . . . 31 LYS N . 53619 7 45 . 1 . 1 48 48 ILE H H 1 7.717504163 . . . . . . . . 32 ILE H . 53619 7 46 . 1 . 1 48 48 ILE N N 15 126.0353404 . . . . . . . . 32 ILE N . 53619 7 47 . 1 . 1 49 49 THR H H 1 8.100121417 . . . . . . . . 33 THR H . 53619 7 48 . 1 . 1 49 49 THR N N 15 116.3946645 . . . . . . . . 33 THR N . 53619 7 49 . 1 . 1 50 50 ARG H H 1 7.496711023 . . . . . . . . 34 ARG H . 53619 7 50 . 1 . 1 50 50 ARG N N 15 123.8260858 . . . . . . . . 34 ARG N . 53619 7 51 . 1 . 1 51 51 THR H H 1 8.949441855 . . . . . . . . 35 THR H . 53619 7 52 . 1 . 1 51 51 THR N N 15 113.6146424 . . . . . . . . 35 THR N . 53619 7 53 . 1 . 1 52 52 LYS H H 1 8.796660754 . . . . . . . . 36 LYS H . 53619 7 54 . 1 . 1 52 52 LYS N N 15 122.363006 . . . . . . . . 36 LYS N . 53619 7 55 . 1 . 1 54 54 GLU H H 1 7.867093474 . . . . . . . . 38 GLU H . 53619 7 56 . 1 . 1 54 54 GLU N N 15 121.7344691 . . . . . . . . 38 GLU N . 53619 7 57 . 1 . 1 55 55 ALA H H 1 8.568919028 . . . . . . . . 39 ALA H . 53619 7 58 . 1 . 1 55 55 ALA N N 15 121.8956269 . . . . . . . . 39 ALA N . 53619 7 59 . 1 . 1 56 56 LEU H H 1 8.17418213 . . . . . . . . 40 LEU H . 53619 7 60 . 1 . 1 56 56 LEU N N 15 120.0925338 . . . . . . . . 40 LEU N . 53619 7 61 . 1 . 1 57 57 GLU H H 1 7.602442045 . . . . . . . . 41 GLU H . 53619 7 62 . 1 . 1 57 57 GLU N N 15 119.2954078 . . . . . . . . 41 GLU N . 53619 7 63 . 1 . 1 58 58 LEU H H 1 7.677765933 . . . . . . . . 42 LEU H . 53619 7 64 . 1 . 1 58 58 LEU N N 15 121.1102637 . . . . . . . . 42 LEU N . 53619 7 65 . 1 . 1 59 59 ILE H H 1 7.932513603 . . . . . . . . 43 ILE H . 53619 7 66 . 1 . 1 59 59 ILE N N 15 119.597367 . . . . . . . . 43 ILE N . 53619 7 67 . 1 . 1 61 61 GLY H H 1 7.880944566 . . . . . . . . 45 GLY H . 53619 7 68 . 1 . 1 61 61 GLY N N 15 110.1598092 . . . . . . . . 45 GLY N . 53619 7 69 . 1 . 1 62 62 TYR H H 1 8.008927576 . . . . . . . . 46 TYR H . 53619 7 70 . 1 . 1 62 62 TYR N N 15 122.5956884 . . . . . . . . 46 TYR N . 53619 7 71 . 1 . 1 64 64 GLN H H 1 7.70710713 . . . . . . . . 48 GLN H . 53619 7 72 . 1 . 1 64 64 GLN N N 15 117.4900144 . . . . . . . . 48 GLN N . 53619 7 73 . 1 . 1 65 65 LYS H H 1 7.96946652 . . . . . . . . 49 LYS H . 53619 7 74 . 1 . 1 65 65 LYS N N 15 120.1456639 . . . . . . . . 49 LYS N . 53619 7 75 . 1 . 1 66 66 ILE H H 1 8.085878854 . . . . . . . . 50 ILE H . 53619 7 76 . 1 . 1 66 66 ILE N N 15 120.0031715 . . . . . . . . 50 ILE N . 53619 7 77 . 1 . 1 67 67 LYS H H 1 8.94144303 . . . . . . . . 51 LYS H . 53619 7 78 . 1 . 1 67 67 LYS N N 15 120.8147204 . . . . . . . . 51 LYS N . 53619 7 79 . 1 . 1 68 68 SER H H 1 8.067463549 . . . . . . . . 52 SER H . 53619 7 80 . 1 . 1 68 68 SER N N 15 111.4985689 . . . . . . . . 52 SER N . 53619 7 81 . 1 . 1 69 69 GLY H H 1 7.737895033 . . . . . . . . 53 GLY H . 53619 7 82 . 1 . 1 69 69 GLY N N 15 110.1524674 . . . . . . . . 53 GLY N . 53619 7 83 . 1 . 1 70 70 GLU H H 1 8.178189121 . . . . . . . . 54 GLU H . 53619 7 84 . 1 . 1 70 70 GLU N N 15 121.5647568 . . . . . . . . 54 GLU N . 53619 7 85 . 1 . 1 71 71 GLU H H 1 7.29844429 . . . . . . . . 55 GLU H . 53619 7 86 . 1 . 1 71 71 GLU N N 15 114.2782132 . . . . . . . . 55 GLU N . 53619 7 87 . 1 . 1 72 72 ASP H H 1 8.272891317 . . . . . . . . 56 ASP H . 53619 7 88 . 1 . 1 72 72 ASP N N 15 118.5142767 . . . . . . . . 56 ASP N . 53619 7 89 . 1 . 1 73 73 PHE H H 1 9.020639425 . . . . . . . . 57 PHE H . 53619 7 90 . 1 . 1 73 73 PHE N N 15 122.2064292 . . . . . . . . 57 PHE N . 53619 7 91 . 1 . 1 74 74 GLU H H 1 8.874726039 . . . . . . . . 58 GLU H . 53619 7 92 . 1 . 1 74 74 GLU N N 15 116.6203907 . . . . . . . . 58 GLU N . 53619 7 93 . 1 . 1 75 75 SER H H 1 8.041180953 . . . . . . . . 59 SER H . 53619 7 94 . 1 . 1 75 75 SER N N 15 116.0606774 . . . . . . . . 59 SER N . 53619 7 95 . 1 . 1 76 76 LEU H H 1 7.645011112 . . . . . . . . 60 LEU H . 53619 7 96 . 1 . 1 76 76 LEU N N 15 120.7890413 . . . . . . . . 60 LEU N . 53619 7 97 . 1 . 1 77 77 ALA H H 1 8.722274064 . . . . . . . . 61 ALA H . 53619 7 98 . 1 . 1 77 77 ALA N N 15 122.5530693 . . . . . . . . 61 ALA N . 53619 7 99 . 1 . 1 78 78 SER H H 1 7.630121407 . . . . . . . . 62 SER H . 53619 7 100 . 1 . 1 78 78 SER N N 15 108.5053458 . . . . . . . . 62 SER N . 53619 7 101 . 1 . 1 79 79 GLN H H 1 6.780600775 . . . . . . . . 63 GLN H . 53619 7 102 . 1 . 1 79 79 GLN N N 15 114.972563 . . . . . . . . 63 GLN N . 53619 7 103 . 1 . 1 80 80 PHE H H 1 8.065919548 . . . . . . . . 64 PHE H . 53619 7 104 . 1 . 1 80 80 PHE N N 15 112.5315307 . . . . . . . . 64 PHE N . 53619 7 105 . 1 . 1 81 81 SER H H 1 7.764445716 . . . . . . . . 65 SER H . 53619 7 106 . 1 . 1 81 81 SER N N 15 111.2730095 . . . . . . . . 65 SER N . 53619 7 107 . 1 . 1 82 82 ASP H H 1 9.833625489 . . . . . . . . 66 ASP H . 53619 7 108 . 1 . 1 82 82 ASP N N 15 124.5338548 . . . . . . . . 66 ASP N . 53619 7 109 . 1 . 1 83 83 CYS H H 1 8.055592314 . . . . . . . . 67 CYS H . 53619 7 110 . 1 . 1 83 83 CYS N N 15 123.0649806 . . . . . . . . 67 CYS N . 53619 7 111 . 1 . 1 84 84 SER H H 1 8.691631665 . . . . . . . . 68 SER H . 53619 7 112 . 1 . 1 84 84 SER N N 15 127.2620625 . . . . . . . . 68 SER N . 53619 7 113 . 1 . 1 85 85 SER H H 1 9.777304161 . . . . . . . . 69 SER H . 53619 7 114 . 1 . 1 85 85 SER N N 15 123.2023916 . . . . . . . . 69 SER N . 53619 7 115 . 1 . 1 86 86 ALA H H 1 8.450706696 . . . . . . . . 70 ALA H . 53619 7 116 . 1 . 1 86 86 ALA N N 15 132.0474015 . . . . . . . . 70 ALA N . 53619 7 117 . 1 . 1 87 87 LYS H H 1 7.007949018 . . . . . . . . 71 LYS H . 53619 7 118 . 1 . 1 87 87 LYS N N 15 113.86717 . . . . . . . . 71 LYS N . 53619 7 119 . 1 . 1 88 88 ALA H H 1 7.65722877 . . . . . . . . 72 ALA H . 53619 7 120 . 1 . 1 88 88 ALA N N 15 124.089653 . . . . . . . . 72 ALA N . 53619 7 121 . 1 . 1 89 89 ARG H H 1 8.002091945 . . . . . . . . 73 ARG H . 53619 7 122 . 1 . 1 89 89 ARG N N 15 115.2236611 . . . . . . . . 73 ARG N . 53619 7 123 . 1 . 1 91 91 ASP H H 1 7.114286506 . . . . . . . . 75 ASP H . 53619 7 124 . 1 . 1 91 91 ASP N N 15 118.7813397 . . . . . . . . 75 ASP N . 53619 7 125 . 1 . 1 92 92 LEU H H 1 8.700614726 . . . . . . . . 76 LEU H . 53619 7 126 . 1 . 1 92 92 LEU N N 15 125.4610773 . . . . . . . . 76 LEU N . 53619 7 127 . 1 . 1 93 93 GLY H H 1 8.241918542 . . . . . . . . 77 GLY H . 53619 7 128 . 1 . 1 93 93 GLY N N 15 108.7037752 . . . . . . . . 77 GLY N . 53619 7 129 . 1 . 1 94 94 ALA H H 1 8.041919073 . . . . . . . . 78 ALA H . 53619 7 130 . 1 . 1 94 94 ALA N N 15 119.1782566 . . . . . . . . 78 ALA N . 53619 7 131 . 1 . 1 95 95 PHE H H 1 8.853680819 . . . . . . . . 79 PHE H . 53619 7 132 . 1 . 1 95 95 PHE N N 15 117.5908321 . . . . . . . . 79 PHE N . 53619 7 133 . 1 . 1 96 96 SER H H 1 8.437814541 . . . . . . . . 80 SER H . 53619 7 134 . 1 . 1 96 96 SER N N 15 113.8626162 . . . . . . . . 80 SER N . 53619 7 135 . 1 . 1 97 97 ARG H H 1 8.844360028 . . . . . . . . 81 ARG H . 53619 7 136 . 1 . 1 97 97 ARG N N 15 121.3974348 . . . . . . . . 81 ARG N . 53619 7 137 . 1 . 1 99 99 GLN H H 1 7.783319909 . . . . . . . . 83 GLN H . 53619 7 138 . 1 . 1 99 99 GLN N N 15 118.7441915 . . . . . . . . 83 GLN N . 53619 7 139 . 1 . 1 100 100 MET H H 1 9.057823775 . . . . . . . . 84 MET H . 53619 7 140 . 1 . 1 100 100 MET N N 15 118.0475403 . . . . . . . . 84 MET N . 53619 7 141 . 1 . 1 101 101 GLN H H 1 8.364741436 . . . . . . . . 85 GLN H . 53619 7 142 . 1 . 1 101 101 GLN N N 15 118.6809525 . . . . . . . . 85 GLN N . 53619 7 143 . 1 . 1 104 104 PHE H H 1 6.964589359 . . . . . . . . 88 PHE H . 53619 7 144 . 1 . 1 104 104 PHE N N 15 116.2814497 . . . . . . . . 88 PHE N . 53619 7 145 . 1 . 1 105 105 GLU H H 1 8.563222324 . . . . . . . . 89 GLU H . 53619 7 146 . 1 . 1 105 105 GLU N N 15 123.0635023 . . . . . . . . 89 GLU N . 53619 7 147 . 1 . 1 106 106 ASP H H 1 9.147174389 . . . . . . . . 90 ASP H . 53619 7 148 . 1 . 1 106 106 ASP N N 15 118.7761218 . . . . . . . . 90 ASP N . 53619 7 149 . 1 . 1 107 107 ALA H H 1 7.06296763 . . . . . . . . 91 ALA H . 53619 7 150 . 1 . 1 107 107 ALA N N 15 119.0028108 . . . . . . . . 91 ALA N . 53619 7 151 . 1 . 1 108 108 SER H H 1 7.819716255 . . . . . . . . 92 SER H . 53619 7 152 . 1 . 1 108 108 SER N N 15 113.6951688 . . . . . . . . 92 SER N . 53619 7 153 . 1 . 1 109 109 PHE H H 1 8.165845099 . . . . . . . . 93 PHE H . 53619 7 154 . 1 . 1 109 109 PHE N N 15 115.1100408 . . . . . . . . 93 PHE N . 53619 7 155 . 1 . 1 110 110 ALA H H 1 6.920032443 . . . . . . . . 94 ALA H . 53619 7 156 . 1 . 1 110 110 ALA N N 15 118.9865308 . . . . . . . . 94 ALA N . 53619 7 157 . 1 . 1 111 111 LEU H H 1 6.854856169 . . . . . . . . 95 LEU H . 53619 7 158 . 1 . 1 111 111 LEU N N 15 119.9858591 . . . . . . . . 95 LEU N . 53619 7 159 . 1 . 1 112 112 ARG H H 1 8.78778032 . . . . . . . . 96 ARG H . 53619 7 160 . 1 . 1 112 112 ARG N N 15 121.9932294 . . . . . . . . 96 ARG N . 53619 7 161 . 1 . 1 113 113 THR H H 1 8.404422856 . . . . . . . . 97 THR H . 53619 7 162 . 1 . 1 113 113 THR N N 15 116.9043406 . . . . . . . . 97 THR N . 53619 7 163 . 1 . 1 114 114 GLY H H 1 8.866391863 . . . . . . . . 98 GLY H . 53619 7 164 . 1 . 1 114 114 GLY N N 15 115.4882072 . . . . . . . . 98 GLY N . 53619 7 165 . 1 . 1 115 115 GLU H H 1 8.081428513 . . . . . . . . 99 GLU H . 53619 7 166 . 1 . 1 115 115 GLU N N 15 121.9848933 . . . . . . . . 99 GLU N . 53619 7 167 . 1 . 1 116 116 MET H H 1 8.167382622 . . . . . . . . 100 MET H . 53619 7 168 . 1 . 1 116 116 MET N N 15 123.0196094 . . . . . . . . 100 MET N . 53619 7 169 . 1 . 1 117 117 SER H H 1 9.604452126 . . . . . . . . 101 SER H . 53619 7 170 . 1 . 1 117 117 SER N N 15 123.4343187 . . . . . . . . 101 SER N . 53619 7 171 . 1 . 1 118 118 GLY H H 1 7.71061517 . . . . . . . . 102 GLY H . 53619 7 172 . 1 . 1 118 118 GLY N N 15 103.0448725 . . . . . . . . 102 GLY N . 53619 7 173 . 1 . 1 120 120 VAL H H 1 9.138023734 . . . . . . . . 104 VAL H . 53619 7 174 . 1 . 1 120 120 VAL N N 15 127.1704719 . . . . . . . . 104 VAL N . 53619 7 175 . 1 . 1 121 121 PHE H H 1 9.038343376 . . . . . . . . 105 PHE H . 53619 7 176 . 1 . 1 121 121 PHE N N 15 127.9552168 . . . . . . . . 105 PHE N . 53619 7 177 . 1 . 1 122 122 THR H H 1 8.97372224 . . . . . . . . 106 THR H . 53619 7 178 . 1 . 1 122 122 THR N N 15 112.90381 . . . . . . . . 106 THR N . 53619 7 179 . 1 . 1 123 123 ASP H H 1 8.971995536 . . . . . . . . 107 ASP H . 53619 7 180 . 1 . 1 123 123 ASP N N 15 117.722105 . . . . . . . . 107 ASP N . 53619 7 181 . 1 . 1 124 124 SER H H 1 8.949401816 . . . . . . . . 108 SER H . 53619 7 182 . 1 . 1 124 124 SER N N 15 114.8109284 . . . . . . . . 108 SER N . 53619 7 183 . 1 . 1 125 125 GLY H H 1 7.587154381 . . . . . . . . 109 GLY H . 53619 7 184 . 1 . 1 125 125 GLY N N 15 110.3384839 . . . . . . . . 109 GLY N . 53619 7 185 . 1 . 1 126 126 ILE H H 1 8.212903031 . . . . . . . . 110 ILE H . 53619 7 186 . 1 . 1 126 126 ILE N N 15 123.1880649 . . . . . . . . 110 ILE N . 53619 7 187 . 1 . 1 127 127 HIS H H 1 9.809104596 . . . . . . . . 111 HIS H . 53619 7 188 . 1 . 1 127 127 HIS N N 15 124.3406906 . . . . . . . . 111 HIS N . 53619 7 189 . 1 . 1 128 128 ILE H H 1 8.422425859 . . . . . . . . 112 ILE H . 53619 7 190 . 1 . 1 128 128 ILE N N 15 115.5017702 . . . . . . . . 112 ILE N . 53619 7 191 . 1 . 1 129 129 ILE H H 1 8.70748657 . . . . . . . . 113 ILE H . 53619 7 192 . 1 . 1 129 129 ILE N N 15 125.2832826 . . . . . . . . 113 ILE N . 53619 7 193 . 1 . 1 130 130 LEU H H 1 8.721801136 . . . . . . . . 114 LEU H . 53619 7 194 . 1 . 1 130 130 LEU N N 15 128.7181672 . . . . . . . . 114 LEU N . 53619 7 195 . 1 . 1 131 131 ARG H H 1 8.017221431 . . . . . . . . 115 ARG H . 53619 7 196 . 1 . 1 131 131 ARG N N 15 127.3820724 . . . . . . . . 115 ARG N . 53619 7 197 . 1 . 1 132 132 THR H H 1 9.012379649 . . . . . . . . 116 THR H . 53619 7 198 . 1 . 1 132 132 THR N N 15 120.9440196 . . . . . . . . 116 THR N . 53619 7 199 . 1 . 1 133 133 GLU H H 1 7.89891645 . . . . . . . . 117 GLU H . 53619 7 200 . 1 . 1 133 133 GLU N N 15 126.0951212 . . . . . . . . 117 GLU N . 53619 7 stop_ save_