data_53623 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53623 _Entry.Title ; 1H,15N HMQC titration of Pin1 PPIase domain with 4-Methyl-2-[4-(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 53623 2 Nikita Harvey . . . 0000-0002-2533-6980 53623 3 Ben Davis . . . 0000-0001-6759-7575 53623 4 Christopher Waudby . A. . 0000-0001-7810-3753 53623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 9 53623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 927 53623 '1H chemical shifts' 927 53623 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 . 53623 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53619 '1H,15N HMQC titration of Pin1 PPIase domain with 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 53623 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53623 _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 . . . . 53623 1 2 Nikita Harvey . . . . 53623 1 3 Ben Davis . . . . 53623 1 4 Christopher Waudby . A. . . 53623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53623 _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 . . . 53623 1 2 ligand 2 $entity_2 . . no native no yes . . . 53623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53623 _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 . 53623 1 2 -14 LYS . 53623 1 3 -13 HIS . 53623 1 4 -12 HIS . 53623 1 5 -11 HIS . 53623 1 6 -10 HIS . 53623 1 7 -9 HIS . 53623 1 8 -8 HIS . 53623 1 9 -7 HIS . 53623 1 10 -6 HIS . 53623 1 11 -5 GLY . 53623 1 12 -4 GLY . 53623 1 13 -3 LEU . 53623 1 14 -2 VAL . 53623 1 15 -1 PRO . 53623 1 16 0 ARG . 53623 1 17 1 GLY . 53623 1 18 2 SER . 53623 1 19 3 HIS . 53623 1 20 4 GLY . 53623 1 21 5 GLU . 53623 1 22 6 PRO . 53623 1 23 7 ALA . 53623 1 24 8 ARG . 53623 1 25 9 VAL . 53623 1 26 10 ARG . 53623 1 27 11 CYS . 53623 1 28 12 SER . 53623 1 29 13 HIS . 53623 1 30 14 LEU . 53623 1 31 15 LEU . 53623 1 32 16 VAL . 53623 1 33 17 LYS . 53623 1 34 18 HIS . 53623 1 35 19 SER . 53623 1 36 20 GLN . 53623 1 37 21 SER . 53623 1 38 22 ARG . 53623 1 39 23 ARG . 53623 1 40 24 PRO . 53623 1 41 25 SER . 53623 1 42 26 SER . 53623 1 43 27 TRP . 53623 1 44 28 ARG . 53623 1 45 29 GLN . 53623 1 46 30 GLU . 53623 1 47 31 LYS . 53623 1 48 32 ILE . 53623 1 49 33 THR . 53623 1 50 34 ARG . 53623 1 51 35 THR . 53623 1 52 36 LYS . 53623 1 53 37 GLU . 53623 1 54 38 GLU . 53623 1 55 39 ALA . 53623 1 56 40 LEU . 53623 1 57 41 GLU . 53623 1 58 42 LEU . 53623 1 59 43 ILE . 53623 1 60 44 ASN . 53623 1 61 45 GLY . 53623 1 62 46 TYR . 53623 1 63 47 ILE . 53623 1 64 48 GLN . 53623 1 65 49 LYS . 53623 1 66 50 ILE . 53623 1 67 51 LYS . 53623 1 68 52 SER . 53623 1 69 53 GLY . 53623 1 70 54 GLU . 53623 1 71 55 GLU . 53623 1 72 56 ASP . 53623 1 73 57 PHE . 53623 1 74 58 GLU . 53623 1 75 59 SER . 53623 1 76 60 LEU . 53623 1 77 61 ALA . 53623 1 78 62 SER . 53623 1 79 63 GLN . 53623 1 80 64 PHE . 53623 1 81 65 SER . 53623 1 82 66 ASP . 53623 1 83 67 CYS . 53623 1 84 68 SER . 53623 1 85 69 SER . 53623 1 86 70 ALA . 53623 1 87 71 LYS . 53623 1 88 72 ALA . 53623 1 89 73 ARG . 53623 1 90 74 GLY . 53623 1 91 75 ASP . 53623 1 92 76 LEU . 53623 1 93 77 GLY . 53623 1 94 78 ALA . 53623 1 95 79 PHE . 53623 1 96 80 SER . 53623 1 97 81 ARG . 53623 1 98 82 GLY . 53623 1 99 83 GLN . 53623 1 100 84 MET . 53623 1 101 85 GLN . 53623 1 102 86 LYS . 53623 1 103 87 PRO . 53623 1 104 88 PHE . 53623 1 105 89 GLU . 53623 1 106 90 ASP . 53623 1 107 91 ALA . 53623 1 108 92 SER . 53623 1 109 93 PHE . 53623 1 110 94 ALA . 53623 1 111 95 LEU . 53623 1 112 96 ARG . 53623 1 113 97 THR . 53623 1 114 98 GLY . 53623 1 115 99 GLU . 53623 1 116 100 MET . 53623 1 117 101 SER . 53623 1 118 102 GLY . 53623 1 119 103 PRO . 53623 1 120 104 VAL . 53623 1 121 105 PHE . 53623 1 122 106 THR . 53623 1 123 107 ASP . 53623 1 124 108 SER . 53623 1 125 109 GLY . 53623 1 126 110 ILE . 53623 1 127 111 HIS . 53623 1 128 112 ILE . 53623 1 129 113 ILE . 53623 1 130 114 LEU . 53623 1 131 115 ARG . 53623 1 132 116 THR . 53623 1 133 117 GLU . 53623 1 134 118 GLY . 53623 1 135 119 SER . 53623 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 53623 1 . LYS 2 2 53623 1 . HIS 3 3 53623 1 . HIS 4 4 53623 1 . HIS 5 5 53623 1 . HIS 6 6 53623 1 . HIS 7 7 53623 1 . HIS 8 8 53623 1 . HIS 9 9 53623 1 . HIS 10 10 53623 1 . GLY 11 11 53623 1 . GLY 12 12 53623 1 . LEU 13 13 53623 1 . VAL 14 14 53623 1 . PRO 15 15 53623 1 . ARG 16 16 53623 1 . GLY 17 17 53623 1 . SER 18 18 53623 1 . HIS 19 19 53623 1 . GLY 20 20 53623 1 . GLU 21 21 53623 1 . PRO 22 22 53623 1 . ALA 23 23 53623 1 . ARG 24 24 53623 1 . VAL 25 25 53623 1 . ARG 26 26 53623 1 . CYS 27 27 53623 1 . SER 28 28 53623 1 . HIS 29 29 53623 1 . LEU 30 30 53623 1 . LEU 31 31 53623 1 . VAL 32 32 53623 1 . LYS 33 33 53623 1 . HIS 34 34 53623 1 . SER 35 35 53623 1 . GLN 36 36 53623 1 . SER 37 37 53623 1 . ARG 38 38 53623 1 . ARG 39 39 53623 1 . PRO 40 40 53623 1 . SER 41 41 53623 1 . SER 42 42 53623 1 . TRP 43 43 53623 1 . ARG 44 44 53623 1 . GLN 45 45 53623 1 . GLU 46 46 53623 1 . LYS 47 47 53623 1 . ILE 48 48 53623 1 . THR 49 49 53623 1 . ARG 50 50 53623 1 . THR 51 51 53623 1 . LYS 52 52 53623 1 . GLU 53 53 53623 1 . GLU 54 54 53623 1 . ALA 55 55 53623 1 . LEU 56 56 53623 1 . GLU 57 57 53623 1 . LEU 58 58 53623 1 . ILE 59 59 53623 1 . ASN 60 60 53623 1 . GLY 61 61 53623 1 . TYR 62 62 53623 1 . ILE 63 63 53623 1 . GLN 64 64 53623 1 . LYS 65 65 53623 1 . ILE 66 66 53623 1 . LYS 67 67 53623 1 . SER 68 68 53623 1 . GLY 69 69 53623 1 . GLU 70 70 53623 1 . GLU 71 71 53623 1 . ASP 72 72 53623 1 . PHE 73 73 53623 1 . GLU 74 74 53623 1 . SER 75 75 53623 1 . LEU 76 76 53623 1 . ALA 77 77 53623 1 . SER 78 78 53623 1 . GLN 79 79 53623 1 . PHE 80 80 53623 1 . SER 81 81 53623 1 . ASP 82 82 53623 1 . CYS 83 83 53623 1 . SER 84 84 53623 1 . SER 85 85 53623 1 . ALA 86 86 53623 1 . LYS 87 87 53623 1 . ALA 88 88 53623 1 . ARG 89 89 53623 1 . GLY 90 90 53623 1 . ASP 91 91 53623 1 . LEU 92 92 53623 1 . GLY 93 93 53623 1 . ALA 94 94 53623 1 . PHE 95 95 53623 1 . SER 96 96 53623 1 . ARG 97 97 53623 1 . GLY 98 98 53623 1 . GLN 99 99 53623 1 . MET 100 100 53623 1 . GLN 101 101 53623 1 . LYS 102 102 53623 1 . PRO 103 103 53623 1 . PHE 104 104 53623 1 . GLU 105 105 53623 1 . ASP 106 106 53623 1 . ALA 107 107 53623 1 . SER 108 108 53623 1 . PHE 109 109 53623 1 . ALA 110 110 53623 1 . LEU 111 111 53623 1 . ARG 112 112 53623 1 . THR 113 113 53623 1 . GLY 114 114 53623 1 . GLU 115 115 53623 1 . MET 116 116 53623 1 . SER 117 117 53623 1 . GLY 118 118 53623 1 . PRO 119 119 53623 1 . VAL 120 120 53623 1 . PHE 121 121 53623 1 . THR 122 122 53623 1 . ASP 123 123 53623 1 . SER 124 124 53623 1 . GLY 125 125 53623 1 . ILE 126 126 53623 1 . HIS 127 127 53623 1 . ILE 128 128 53623 1 . ILE 129 129 53623 1 . LEU 130 130 53623 1 . ARG 131 131 53623 1 . THR 132 132 53623 1 . GLU 133 133 53623 1 . GLY 134 134 53623 1 . SER 135 135 53623 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53623 _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 53623 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 53623 _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 . . . . . . . . . . . . . 53623 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 53623 _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 . . . 53623 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 53623 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name '4-Methyl-2-[4-(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 53623 _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 . . . . 53623 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 1 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53623 _Sample.ID 2 _Sample.Name 'Pin1 + 12.5 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 . . . . 53623 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 2 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 2 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 12.5 . . uM . . . . 53623 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53623 _Sample.ID 3 _Sample.Name 'Pin1 + 25 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 . . . . 53623 3 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 3 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 3 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 25 . . uM . . . . 53623 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53623 _Sample.ID 4 _Sample.Name 'Pin1 + 37.5 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 . . . . 53623 4 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 4 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 4 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 37.5 . . uM . . . . 53623 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53623 _Sample.ID 5 _Sample.Name 'Pin1 + 50 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 . . . . 53623 5 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 5 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 5 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 50 . . uM . . . . 53623 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 53623 _Sample.ID 6 _Sample.Name 'Pin1 + 150 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 . . . . 53623 6 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 6 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 6 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 150 . . uM . . . . 53623 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 53623 _Sample.ID 7 _Sample.Name 'Pin1 + 300 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 . . . . 53623 7 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 7 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 7 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 300 . . uM . . . . 53623 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 53623 _Sample.ID 8 _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 . . . . 53623 8 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 8 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 8 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 500 . . uM . . . . 53623 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 53623 _Sample.ID 9 _Sample.Name 'Pin1 + 1250 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 . . . . 53623 9 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53623 9 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 53623 9 4 '4-Methyl-2-[3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylic acid' 'natural abundance' . . . . . . 1250 . . uM . . . . 53623 9 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 53623 _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 53623 1 pressure 1 . atm 53623 1 temperature 298 . K 53623 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53623 _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 . 53623 1 processing . 53623 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53623 _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' . 53623 2 'chemical shift calculation' . 53623 2 'data analysis' . 53623 2 'peak picking' . 53623 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 53623 _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 53623 _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 . . . . . . . . . . . . . . . . . 53623 1 2 12.5uM no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 3 25uM no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 4 37.5uM no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 5 50uM no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 6 150uM no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 7 300uM no no no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 8 500um no no no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 1 9 1250um no no no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53623 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 53623 _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 . . . . . 53623 1 N 15 water protons . . . . ppm 4.78 internal indirect . . . . . . 53623 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 53623 _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 . . . 53623 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 . . 53623 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 8.533920013 . . . . . . . . 7 ALA H . 53623 1 2 . 1 . 1 23 23 ALA N N 15 122.4950595 . . . . . . . . 7 ALA N . 53623 1 3 . 1 . 1 24 24 ARG H H 1 7.633319973 . . . . . . . . 8 ARG H . 53623 1 4 . 1 . 1 24 24 ARG N N 15 115.4933889 . . . . . . . . 8 ARG N . 53623 1 5 . 1 . 1 25 25 VAL H H 1 7.789020661 . . . . . . . . 9 VAL H . 53623 1 6 . 1 . 1 25 25 VAL N N 15 113.8754494 . . . . . . . . 9 VAL N . 53623 1 7 . 1 . 1 26 26 ARG H H 1 8.134805339 . . . . . . . . 10 ARG H . 53623 1 8 . 1 . 1 26 26 ARG N N 15 120.7860601 . . . . . . . . 10 ARG N . 53623 1 9 . 1 . 1 27 27 CYS H H 1 7.164399125 . . . . . . . . 11 CYS H . 53623 1 10 . 1 . 1 27 27 CYS N N 15 117.5754294 . . . . . . . . 11 CYS N . 53623 1 11 . 1 . 1 28 28 SER H H 1 9.284105169 . . . . . . . . 12 SER H . 53623 1 12 . 1 . 1 28 28 SER N N 15 116.4894995 . . . . . . . . 12 SER N . 53623 1 13 . 1 . 1 29 29 HIS H H 1 9.730145535 . . . . . . . . 13 HIS H . 53623 1 14 . 1 . 1 29 29 HIS N N 15 120.0366218 . . . . . . . . 13 HIS N . 53623 1 15 . 1 . 1 30 30 LEU H H 1 8.845242259 . . . . . . . . 14 LEU H . 53623 1 16 . 1 . 1 30 30 LEU N N 15 125.2329982 . . . . . . . . 14 LEU N . 53623 1 17 . 1 . 1 31 31 LEU H H 1 8.037494205 . . . . . . . . 15 LEU H . 53623 1 18 . 1 . 1 31 31 LEU N N 15 127.2326479 . . . . . . . . 15 LEU N . 53623 1 19 . 1 . 1 32 32 VAL H H 1 9.461558527 . . . . . . . . 16 VAL H . 53623 1 20 . 1 . 1 32 32 VAL N N 15 128.2420013 . . . . . . . . 16 VAL N . 53623 1 21 . 1 . 1 33 33 LYS H H 1 9.055360375 . . . . . . . . 17 LYS H . 53623 1 22 . 1 . 1 33 33 LYS N N 15 125.5487796 . . . . . . . . 17 LYS N . 53623 1 23 . 1 . 1 34 34 HIS H H 1 8.317058301 . . . . . . . . 18 HIS H . 53623 1 24 . 1 . 1 34 34 HIS N N 15 114.1054884 . . . . . . . . 18 HIS N . 53623 1 25 . 1 . 1 35 35 SER H H 1 9.435713212 . . . . . . . . 19 SER H . 53623 1 26 . 1 . 1 35 35 SER N N 15 113.7428046 . . . . . . . . 19 SER N . 53623 1 27 . 1 . 1 36 36 GLN H H 1 9.128749415 . . . . . . . . 20 GLN H . 53623 1 28 . 1 . 1 36 36 GLN N N 15 120.4721097 . . . . . . . . 20 GLN N . 53623 1 29 . 1 . 1 37 37 SER H H 1 7.7868848 . . . . . . . . 21 SER H . 53623 1 30 . 1 . 1 37 37 SER N N 15 121.3506671 . . . . . . . . 21 SER N . 53623 1 31 . 1 . 1 38 38 ARG H H 1 8.023937729 . . . . . . . . 22 ARG H . 53623 1 32 . 1 . 1 38 38 ARG N N 15 123.0698545 . . . . . . . . 22 ARG N . 53623 1 33 . 1 . 1 41 41 SER H H 1 9.119440999 . . . . . . . . 25 SER H . 53623 1 34 . 1 . 1 41 41 SER N N 15 121.4524719 . . . . . . . . 25 SER N . 53623 1 35 . 1 . 1 42 42 SER H H 1 8.879043499 . . . . . . . . 26 SER H . 53623 1 36 . 1 . 1 42 42 SER N N 15 119.0038188 . . . . . . . . 26 SER N . 53623 1 37 . 1 . 1 43 43 TRP H H 1 8.407646557 . . . . . . . . 27 TRP H . 53623 1 38 . 1 . 1 43 43 TRP N N 15 121.8971789 . . . . . . . . 27 TRP N . 53623 1 39 . 1 . 1 44 44 ARG H H 1 6.974746396 . . . . . . . . 28 ARG H . 53623 1 40 . 1 . 1 44 44 ARG N N 15 117.8369501 . . . . . . . . 28 ARG N . 53623 1 41 . 1 . 1 45 45 GLN H H 1 6.822390349 . . . . . . . . 29 GLN H . 53623 1 42 . 1 . 1 45 45 GLN N N 15 118.488145 . . . . . . . . 29 GLN N . 53623 1 43 . 1 . 1 47 47 LYS H H 1 7.921595371 . . . . . . . . 31 LYS H . 53623 1 44 . 1 . 1 47 47 LYS N N 15 117.6657628 . . . . . . . . 31 LYS N . 53623 1 45 . 1 . 1 48 48 ILE H H 1 7.72334675 . . . . . . . . 32 ILE H . 53623 1 46 . 1 . 1 48 48 ILE N N 15 126.1514258 . . . . . . . . 32 ILE N . 53623 1 47 . 1 . 1 49 49 THR H H 1 8.098041305 . . . . . . . . 33 THR H . 53623 1 48 . 1 . 1 49 49 THR N N 15 116.3746293 . . . . . . . . 33 THR N . 53623 1 49 . 1 . 1 50 50 ARG H H 1 7.509004496 . . . . . . . . 34 ARG H . 53623 1 50 . 1 . 1 50 50 ARG N N 15 123.8302815 . . . . . . . . 34 ARG N . 53623 1 51 . 1 . 1 51 51 THR H H 1 8.939684693 . . . . . . . . 35 THR H . 53623 1 52 . 1 . 1 51 51 THR N N 15 113.533816 . . . . . . . . 35 THR N . 53623 1 53 . 1 . 1 52 52 LYS H H 1 8.784293269 . . . . . . . . 36 LYS H . 53623 1 54 . 1 . 1 52 52 LYS N N 15 122.336223 . . . . . . . . 36 LYS N . 53623 1 55 . 1 . 1 53 53 GLU H H 1 8.48168495 . . . . . . . . 37 GLU H . 53623 1 56 . 1 . 1 53 53 GLU N N 15 118.339323 . . . . . . . . 37 GLU N . 53623 1 57 . 1 . 1 54 54 GLU H H 1 7.872983198 . . . . . . . . 38 GLU H . 53623 1 58 . 1 . 1 54 54 GLU N N 15 121.792245 . . . . . . . . 38 GLU N . 53623 1 59 . 1 . 1 55 55 ALA H H 1 8.566950429 . . . . . . . . 39 ALA H . 53623 1 60 . 1 . 1 55 55 ALA N N 15 121.9575321 . . . . . . . . 39 ALA N . 53623 1 61 . 1 . 1 56 56 LEU H H 1 8.319663525 . . . . . . . . 40 LEU H . 53623 1 62 . 1 . 1 56 56 LEU N N 15 119.5176299 . . . . . . . . 40 LEU N . 53623 1 63 . 1 . 1 57 57 GLU H H 1 7.601994301 . . . . . . . . 41 GLU H . 53623 1 64 . 1 . 1 57 57 GLU N N 15 119.2579197 . . . . . . . . 41 GLU N . 53623 1 65 . 1 . 1 58 58 LEU H H 1 7.670348239 . . . . . . . . 42 LEU H . 53623 1 66 . 1 . 1 58 58 LEU N N 15 121.1476057 . . . . . . . . 42 LEU N . 53623 1 67 . 1 . 1 59 59 ILE H H 1 7.923656622 . . . . . . . . 43 ILE H . 53623 1 68 . 1 . 1 59 59 ILE N N 15 119.7352798 . . . . . . . . 43 ILE N . 53623 1 69 . 1 . 1 60 60 ASN H H 1 8.64904697 . . . . . . . . 44 ASN H . 53623 1 70 . 1 . 1 60 60 ASN N N 15 118.8608745 . . . . . . . . 44 ASN N . 53623 1 71 . 1 . 1 61 61 GLY H H 1 7.878274484 . . . . . . . . 45 GLY H . 53623 1 72 . 1 . 1 61 61 GLY N N 15 110.1054926 . . . . . . . . 45 GLY N . 53623 1 73 . 1 . 1 62 62 TYR H H 1 8.013438112 . . . . . . . . 46 TYR H . 53623 1 74 . 1 . 1 62 62 TYR N N 15 122.6714947 . . . . . . . . 46 TYR N . 53623 1 75 . 1 . 1 63 63 ILE H H 1 8.553812247 . . . . . . . . 47 ILE H . 53623 1 76 . 1 . 1 63 63 ILE N N 15 118.8120901 . . . . . . . . 47 ILE N . 53623 1 77 . 1 . 1 64 64 GLN H H 1 7.705886118 . . . . . . . . 48 GLN H . 53623 1 78 . 1 . 1 64 64 GLN N N 15 117.492522 . . . . . . . . 48 GLN N . 53623 1 79 . 1 . 1 65 65 LYS H H 1 7.968433279 . . . . . . . . 49 LYS H . 53623 1 80 . 1 . 1 65 65 LYS N N 15 120.1635075 . . . . . . . . 49 LYS N . 53623 1 81 . 1 . 1 66 66 ILE H H 1 8.09175221 . . . . . . . . 50 ILE H . 53623 1 82 . 1 . 1 66 66 ILE N N 15 120.0319233 . . . . . . . . 50 ILE N . 53623 1 83 . 1 . 1 67 67 LYS H H 1 8.949254447 . . . . . . . . 51 LYS H . 53623 1 84 . 1 . 1 67 67 LYS N N 15 120.8802421 . . . . . . . . 51 LYS N . 53623 1 85 . 1 . 1 68 68 SER H H 1 8.067785702 . . . . . . . . 52 SER H . 53623 1 86 . 1 . 1 68 68 SER N N 15 111.5363343 . . . . . . . . 52 SER N . 53623 1 87 . 1 . 1 69 69 GLY H H 1 7.743833711 . . . . . . . . 53 GLY H . 53623 1 88 . 1 . 1 69 69 GLY N N 15 110.2526515 . . . . . . . . 53 GLY N . 53623 1 89 . 1 . 1 70 70 GLU H H 1 8.183108497 . . . . . . . . 54 GLU H . 53623 1 90 . 1 . 1 70 70 GLU N N 15 121.6810807 . . . . . . . . 54 GLU N . 53623 1 91 . 1 . 1 71 71 GLU H H 1 7.303157767 . . . . . . . . 55 GLU H . 53623 1 92 . 1 . 1 71 71 GLU N N 15 114.3590938 . . . . . . . . 55 GLU N . 53623 1 93 . 1 . 1 72 72 ASP H H 1 8.268650141 . . . . . . . . 56 ASP H . 53623 1 94 . 1 . 1 72 72 ASP N N 15 118.6037117 . . . . . . . . 56 ASP N . 53623 1 95 . 1 . 1 73 73 PHE H H 1 9.01270804 . . . . . . . . 57 PHE H . 53623 1 96 . 1 . 1 73 73 PHE N N 15 122.2300062 . . . . . . . . 57 PHE N . 53623 1 97 . 1 . 1 74 74 GLU H H 1 8.890854834 . . . . . . . . 58 GLU H . 53623 1 98 . 1 . 1 74 74 GLU N N 15 116.650421 . . . . . . . . 58 GLU N . 53623 1 99 . 1 . 1 75 75 SER H H 1 8.017129431 . . . . . . . . 59 SER H . 53623 1 100 . 1 . 1 75 75 SER N N 15 115.9757813 . . . . . . . . 59 SER N . 53623 1 101 . 1 . 1 76 76 LEU H H 1 7.641507478 . . . . . . . . 60 LEU H . 53623 1 102 . 1 . 1 76 76 LEU N N 15 120.8127184 . . . . . . . . 60 LEU N . 53623 1 103 . 1 . 1 77 77 ALA H H 1 8.722499729 . . . . . . . . 61 ALA H . 53623 1 104 . 1 . 1 77 77 ALA N N 15 122.5546097 . . . . . . . . 61 ALA N . 53623 1 105 . 1 . 1 78 78 SER H H 1 7.624781754 . . . . . . . . 62 SER H . 53623 1 106 . 1 . 1 78 78 SER N N 15 108.4610075 . . . . . . . . 62 SER N . 53623 1 107 . 1 . 1 79 79 GLN H H 1 6.785660999 . . . . . . . . 63 GLN H . 53623 1 108 . 1 . 1 79 79 GLN N N 15 115.0218602 . . . . . . . . 63 GLN N . 53623 1 109 . 1 . 1 80 80 PHE H H 1 8.055457414 . . . . . . . . 64 PHE H . 53623 1 110 . 1 . 1 80 80 PHE N N 15 112.6136985 . . . . . . . . 64 PHE N . 53623 1 111 . 1 . 1 81 81 SER H H 1 7.779629373 . . . . . . . . 65 SER H . 53623 1 112 . 1 . 1 81 81 SER N N 15 111.3820782 . . . . . . . . 65 SER N . 53623 1 113 . 1 . 1 82 82 ASP H H 1 9.854067609 . . . . . . . . 66 ASP H . 53623 1 114 . 1 . 1 82 82 ASP N N 15 124.6798846 . . . . . . . . 66 ASP N . 53623 1 115 . 1 . 1 83 83 CYS H H 1 8.049762164 . . . . . . . . 67 CYS H . 53623 1 116 . 1 . 1 83 83 CYS N N 15 123.1815212 . . . . . . . . 67 CYS N . 53623 1 117 . 1 . 1 84 84 SER H H 1 8.784528465 . . . . . . . . 68 SER H . 53623 1 118 . 1 . 1 84 84 SER N N 15 127.2966441 . . . . . . . . 68 SER N . 53623 1 119 . 1 . 1 85 85 SER H H 1 9.780391403 . . . . . . . . 69 SER H . 53623 1 120 . 1 . 1 85 85 SER N N 15 123.4742642 . . . . . . . . 69 SER N . 53623 1 121 . 1 . 1 86 86 ALA H H 1 8.485332713 . . . . . . . . 70 ALA H . 53623 1 122 . 1 . 1 86 86 ALA N N 15 132.1823945 . . . . . . . . 70 ALA N . 53623 1 123 . 1 . 1 87 87 LYS H H 1 6.965388219 . . . . . . . . 71 LYS H . 53623 1 124 . 1 . 1 87 87 LYS N N 15 113.8026785 . . . . . . . . 71 LYS N . 53623 1 125 . 1 . 1 88 88 ALA H H 1 7.670229228 . . . . . . . . 72 ALA H . 53623 1 126 . 1 . 1 88 88 ALA N N 15 124.3079822 . . . . . . . . 72 ALA N . 53623 1 127 . 1 . 1 89 89 ARG H H 1 7.996490914 . . . . . . . . 73 ARG H . 53623 1 128 . 1 . 1 89 89 ARG N N 15 115.2270769 . . . . . . . . 73 ARG N . 53623 1 129 . 1 . 1 91 91 ASP H H 1 7.090067434 . . . . . . . . 75 ASP H . 53623 1 130 . 1 . 1 91 91 ASP N N 15 118.6435602 . . . . . . . . 75 ASP N . 53623 1 131 . 1 . 1 92 92 LEU H H 1 8.696737759 . . . . . . . . 76 LEU H . 53623 1 132 . 1 . 1 92 92 LEU N N 15 125.6442962 . . . . . . . . 76 LEU N . 53623 1 133 . 1 . 1 93 93 GLY H H 1 8.229562173 . . . . . . . . 77 GLY H . 53623 1 134 . 1 . 1 93 93 GLY N N 15 108.8955241 . . . . . . . . 77 GLY N . 53623 1 135 . 1 . 1 94 94 ALA H H 1 8.038217636 . . . . . . . . 78 ALA H . 53623 1 136 . 1 . 1 94 94 ALA N N 15 119.1984653 . . . . . . . . 78 ALA N . 53623 1 137 . 1 . 1 95 95 PHE H H 1 8.851532461 . . . . . . . . 79 PHE H . 53623 1 138 . 1 . 1 95 95 PHE N N 15 117.7510616 . . . . . . . . 79 PHE N . 53623 1 139 . 1 . 1 96 96 SER H H 1 8.399538508 . . . . . . . . 80 SER H . 53623 1 140 . 1 . 1 96 96 SER N N 15 113.8417304 . . . . . . . . 80 SER N . 53623 1 141 . 1 . 1 97 97 ARG H H 1 8.838082054 . . . . . . . . 81 ARG H . 53623 1 142 . 1 . 1 97 97 ARG N N 15 121.388376 . . . . . . . . 81 ARG N . 53623 1 143 . 1 . 1 99 99 GLN H H 1 7.786219952 . . . . . . . . 83 GLN H . 53623 1 144 . 1 . 1 99 99 GLN N N 15 118.9736835 . . . . . . . . 83 GLN N . 53623 1 145 . 1 . 1 100 100 MET H H 1 9.032954797 . . . . . . . . 84 MET H . 53623 1 146 . 1 . 1 100 100 MET N N 15 118.2342174 . . . . . . . . 84 MET N . 53623 1 147 . 1 . 1 101 101 GLN H H 1 8.403777965 . . . . . . . . 85 GLN H . 53623 1 148 . 1 . 1 101 101 GLN N N 15 118.4311783 . . . . . . . . 85 GLN N . 53623 1 149 . 1 . 1 104 104 PHE H H 1 6.8920333 . . . . . . . . 88 PHE H . 53623 1 150 . 1 . 1 104 104 PHE N N 15 116.3757212 . . . . . . . . 88 PHE N . 53623 1 151 . 1 . 1 105 105 GLU H H 1 8.664114387 . . . . . . . . 89 GLU H . 53623 1 152 . 1 . 1 105 105 GLU N N 15 123.0439078 . . . . . . . . 89 GLU N . 53623 1 153 . 1 . 1 106 106 ASP H H 1 9.07972594 . . . . . . . . 90 ASP H . 53623 1 154 . 1 . 1 106 106 ASP N N 15 118.8112501 . . . . . . . . 90 ASP N . 53623 1 155 . 1 . 1 107 107 ALA H H 1 7.058187289 . . . . . . . . 91 ALA H . 53623 1 156 . 1 . 1 107 107 ALA N N 15 118.9950618 . . . . . . . . 91 ALA N . 53623 1 157 . 1 . 1 108 108 SER H H 1 7.850866733 . . . . . . . . 92 SER H . 53623 1 158 . 1 . 1 108 108 SER N N 15 113.8225331 . . . . . . . . 92 SER N . 53623 1 159 . 1 . 1 109 109 PHE H H 1 8.181297025 . . . . . . . . 93 PHE H . 53623 1 160 . 1 . 1 109 109 PHE N N 15 115.1408459 . . . . . . . . 93 PHE N . 53623 1 161 . 1 . 1 110 110 ALA H H 1 6.902901613 . . . . . . . . 94 ALA H . 53623 1 162 . 1 . 1 110 110 ALA N N 15 118.9871506 . . . . . . . . 94 ALA N . 53623 1 163 . 1 . 1 111 111 LEU H H 1 6.863648071 . . . . . . . . 95 LEU H . 53623 1 164 . 1 . 1 111 111 LEU N N 15 120.0704581 . . . . . . . . 95 LEU N . 53623 1 165 . 1 . 1 112 112 ARG H H 1 8.790580091 . . . . . . . . 96 ARG H . 53623 1 166 . 1 . 1 112 112 ARG N N 15 122.0670742 . . . . . . . . 96 ARG N . 53623 1 167 . 1 . 1 113 113 THR H H 1 8.412481493 . . . . . . . . 97 THR H . 53623 1 168 . 1 . 1 113 113 THR N N 15 116.9507928 . . . . . . . . 97 THR N . 53623 1 169 . 1 . 1 114 114 GLY H H 1 8.867168423 . . . . . . . . 98 GLY H . 53623 1 170 . 1 . 1 114 114 GLY N N 15 115.5891586 . . . . . . . . 98 GLY N . 53623 1 171 . 1 . 1 115 115 GLU H H 1 8.087608475 . . . . . . . . 99 GLU H . 53623 1 172 . 1 . 1 115 115 GLU N N 15 122.1565466 . . . . . . . . 99 GLU N . 53623 1 173 . 1 . 1 116 116 MET H H 1 8.161326619 . . . . . . . . 100 MET H . 53623 1 174 . 1 . 1 116 116 MET N N 15 123.0835447 . . . . . . . . 100 MET N . 53623 1 175 . 1 . 1 117 117 SER H H 1 9.628556162 . . . . . . . . 101 SER H . 53623 1 176 . 1 . 1 117 117 SER N N 15 123.5908614 . . . . . . . . 101 SER N . 53623 1 177 . 1 . 1 118 118 GLY H H 1 7.705940695 0 . . . . . . . 102 GLY H . 53623 1 178 . 1 . 1 118 118 GLY N N 15 103.1344505 . . . . . . . . 102 GLY N . 53623 1 179 . 1 . 1 120 120 VAL H H 1 9.151202064 . . . . . . . . 104 VAL H . 53623 1 180 . 1 . 1 120 120 VAL N N 15 127.3979619 . . . . . . . . 104 VAL N . 53623 1 181 . 1 . 1 121 121 PHE H H 1 9.032217441 . . . . . . . . 105 PHE H . 53623 1 182 . 1 . 1 121 121 PHE N N 15 127.8856308 . . . . . . . . 105 PHE N . 53623 1 183 . 1 . 1 122 122 THR H H 1 8.990836985 . . . . . . . . 106 THR H . 53623 1 184 . 1 . 1 122 122 THR N N 15 112.7740999 . . . . . . . . 106 THR N . 53623 1 185 . 1 . 1 123 123 ASP H H 1 8.924487921 . . . . . . . . 107 ASP H . 53623 1 186 . 1 . 1 123 123 ASP N N 15 117.6819655 . . . . . . . . 107 ASP N . 53623 1 187 . 1 . 1 124 124 SER H H 1 9.031086814 . . . . . . . . 108 SER H . 53623 1 188 . 1 . 1 124 124 SER N N 15 114.8861493 . . . . . . . . 108 SER N . 53623 1 189 . 1 . 1 125 125 GLY H H 1 7.612703733 . . . . . . . . 109 GLY H . 53623 1 190 . 1 . 1 125 125 GLY N N 15 110.4343816 . . . . . . . . 109 GLY N . 53623 1 191 . 1 . 1 126 126 ILE H H 1 8.252917393 . . . . . . . . 110 ILE H . 53623 1 192 . 1 . 1 126 126 ILE N N 15 123.3375541 . . . . . . . . 110 ILE N . 53623 1 193 . 1 . 1 127 127 HIS H H 1 9.849352684 . . . . . . . . 111 HIS H . 53623 1 194 . 1 . 1 127 127 HIS N N 15 124.4269317 . . . . . . . . 111 HIS N . 53623 1 195 . 1 . 1 128 128 ILE H H 1 8.472689194 . . . . . . . . 112 ILE H . 53623 1 196 . 1 . 1 128 128 ILE N N 15 115.8462002 . . . . . . . . 112 ILE N . 53623 1 197 . 1 . 1 129 129 ILE H H 1 8.737133323 . . . . . . . . 113 ILE H . 53623 1 198 . 1 . 1 129 129 ILE N N 15 125.5614582 . . . . . . . . 113 ILE N . 53623 1 199 . 1 . 1 130 130 LEU H H 1 8.740356845 . . . . . . . . 114 LEU H . 53623 1 200 . 1 . 1 130 130 LEU N N 15 128.8123346 . . . . . . . . 114 LEU N . 53623 1 201 . 1 . 1 131 131 ARG H H 1 8.004693101 . . . . . . . . 115 ARG H . 53623 1 202 . 1 . 1 131 131 ARG N N 15 127.3918454 . . . . . . . . 115 ARG N . 53623 1 203 . 1 . 1 132 132 THR H H 1 8.99609297 . . . . . . . . 116 THR H . 53623 1 204 . 1 . 1 132 132 THR N N 15 120.9701443 . . . . . . . . 116 THR N . 53623 1 205 . 1 . 1 133 133 GLU H H 1 7.890703509 . . . . . . . . 117 GLU H . 53623 1 206 . 1 . 1 133 133 GLU N N 15 126.1395569 . . . . . . . . 117 GLU N . 53623 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 53623 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_12-5_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 12.5uM . . . 53623 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 . . 53623 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 8.535840943 . . . . . . . . 7 ALA H . 53623 2 2 . 1 . 1 23 23 ALA N N 15 122.5155636 . . . . . . . . 7 ALA N . 53623 2 3 . 1 . 1 24 24 ARG H H 1 7.631377508 . . . . . . . . 8 ARG H . 53623 2 4 . 1 . 1 24 24 ARG N N 15 115.4914609 . . . . . . . . 8 ARG N . 53623 2 5 . 1 . 1 25 25 VAL H H 1 7.789965398 . . . . . . . . 9 VAL H . 53623 2 6 . 1 . 1 25 25 VAL N N 15 113.8587134 . . . . . . . . 9 VAL N . 53623 2 7 . 1 . 1 26 26 ARG H H 1 8.128394819 . . . . . . . . 10 ARG H . 53623 2 8 . 1 . 1 26 26 ARG N N 15 120.797645 . . . . . . . . 10 ARG N . 53623 2 9 . 1 . 1 27 27 CYS H H 1 7.160890497 . . . . . . . . 11 CYS H . 53623 2 10 . 1 . 1 27 27 CYS N N 15 117.5789934 . . . . . . . . 11 CYS N . 53623 2 11 . 1 . 1 28 28 SER H H 1 9.289023874 . . . . . . . . 12 SER H . 53623 2 12 . 1 . 1 28 28 SER N N 15 116.507813 . . . . . . . . 12 SER N . 53623 2 13 . 1 . 1 29 29 HIS H H 1 9.727548209 . . . . . . . . 13 HIS H . 53623 2 14 . 1 . 1 29 29 HIS N N 15 120.0473143 . . . . . . . . 13 HIS N . 53623 2 15 . 1 . 1 30 30 LEU H H 1 8.847816848 . . . . . . . . 14 LEU H . 53623 2 16 . 1 . 1 30 30 LEU N N 15 125.2273403 . . . . . . . . 14 LEU N . 53623 2 17 . 1 . 1 31 31 LEU H H 1 8.038779888 . . . . . . . . 15 LEU H . 53623 2 18 . 1 . 1 31 31 LEU N N 15 127.2292821 . . . . . . . . 15 LEU N . 53623 2 19 . 1 . 1 32 32 VAL H H 1 9.458629345 . . . . . . . . 16 VAL H . 53623 2 20 . 1 . 1 32 32 VAL N N 15 128.2434484 . . . . . . . . 16 VAL N . 53623 2 21 . 1 . 1 33 33 LYS H H 1 9.059500099 . . . . . . . . 17 LYS H . 53623 2 22 . 1 . 1 33 33 LYS N N 15 125.5648645 . . . . . . . . 17 LYS N . 53623 2 23 . 1 . 1 34 34 HIS H H 1 8.315566575 . . . . . . . . 18 HIS H . 53623 2 24 . 1 . 1 34 34 HIS N N 15 114.1320162 . . . . . . . . 18 HIS N . 53623 2 25 . 1 . 1 35 35 SER H H 1 9.437374139 . . . . . . . . 19 SER H . 53623 2 26 . 1 . 1 35 35 SER N N 15 113.750493 . . . . . . . . 19 SER N . 53623 2 27 . 1 . 1 36 36 GLN H H 1 9.127436558 . . . . . . . . 20 GLN H . 53623 2 28 . 1 . 1 36 36 GLN N N 15 120.4831976 . . . . . . . . 20 GLN N . 53623 2 29 . 1 . 1 37 37 SER H H 1 7.785872951 . . . . . . . . 21 SER H . 53623 2 30 . 1 . 1 37 37 SER N N 15 121.3555023 . . . . . . . . 21 SER N . 53623 2 31 . 1 . 1 38 38 ARG H H 1 8.023184524 . . . . . . . . 22 ARG H . 53623 2 32 . 1 . 1 38 38 ARG N N 15 123.0417338 . . . . . . . . 22 ARG N . 53623 2 33 . 1 . 1 41 41 SER H H 1 9.11984256 . . . . . . . . 25 SER H . 53623 2 34 . 1 . 1 41 41 SER N N 15 121.4666231 . . . . . . . . 25 SER N . 53623 2 35 . 1 . 1 42 42 SER H H 1 8.877673441 . . . . . . . . 26 SER H . 53623 2 36 . 1 . 1 42 42 SER N N 15 119.0171243 . . . . . . . . 26 SER N . 53623 2 37 . 1 . 1 43 43 TRP H H 1 8.403169332 . . . . . . . . 27 TRP H . 53623 2 38 . 1 . 1 43 43 TRP N N 15 121.9028015 . . . . . . . . 27 TRP N . 53623 2 39 . 1 . 1 44 44 ARG H H 1 6.971921528 . . . . . . . . 28 ARG H . 53623 2 40 . 1 . 1 44 44 ARG N N 15 117.8111998 . . . . . . . . 28 ARG N . 53623 2 41 . 1 . 1 45 45 GLN H H 1 6.804327742 . . . . . . . . 29 GLN H . 53623 2 42 . 1 . 1 45 45 GLN N N 15 118.4679782 . . . . . . . . 29 GLN N . 53623 2 43 . 1 . 1 47 47 LYS H H 1 7.926093052 . . . . . . . . 31 LYS H . 53623 2 44 . 1 . 1 47 47 LYS N N 15 117.6694006 . . . . . . . . 31 LYS N . 53623 2 45 . 1 . 1 48 48 ILE H H 1 7.72108467 . . . . . . . . 32 ILE H . 53623 2 46 . 1 . 1 48 48 ILE N N 15 126.1500953 . . . . . . . . 32 ILE N . 53623 2 47 . 1 . 1 49 49 THR H H 1 8.099140445 . . . . . . . . 33 THR H . 53623 2 48 . 1 . 1 49 49 THR N N 15 116.3300088 . . . . . . . . 33 THR N . 53623 2 49 . 1 . 1 50 50 ARG H H 1 7.50936758 . . . . . . . . 34 ARG H . 53623 2 50 . 1 . 1 50 50 ARG N N 15 123.7858879 . . . . . . . . 34 ARG N . 53623 2 51 . 1 . 1 51 51 THR H H 1 8.939405463 . . . . . . . . 35 THR H . 53623 2 52 . 1 . 1 51 51 THR N N 15 113.5332441 . . . . . . . . 35 THR N . 53623 2 53 . 1 . 1 52 52 LYS H H 1 8.780530095 . . . . . . . . 36 LYS H . 53623 2 54 . 1 . 1 52 52 LYS N N 15 122.3750186 . . . . . . . . 36 LYS N . 53623 2 55 . 1 . 1 53 53 GLU H H 1 8.480497766 . . . . . . . . 37 GLU H . 53623 2 56 . 1 . 1 53 53 GLU N N 15 118.3440087 . . . . . . . . 37 GLU N . 53623 2 57 . 1 . 1 54 54 GLU H H 1 7.872058667 . . . . . . . . 38 GLU H . 53623 2 58 . 1 . 1 54 54 GLU N N 15 121.7807317 . . . . . . . . 38 GLU N . 53623 2 59 . 1 . 1 55 55 ALA H H 1 8.564825115 . . . . . . . . 39 ALA H . 53623 2 60 . 1 . 1 55 55 ALA N N 15 121.9240162 . . . . . . . . 39 ALA N . 53623 2 61 . 1 . 1 56 56 LEU H H 1 8.317585794 . . . . . . . . 40 LEU H . 53623 2 62 . 1 . 1 56 56 LEU N N 15 119.527105 . . . . . . . . 40 LEU N . 53623 2 63 . 1 . 1 57 57 GLU H H 1 7.602174662 . . . . . . . . 41 GLU H . 53623 2 64 . 1 . 1 57 57 GLU N N 15 119.2534135 . . . . . . . . 41 GLU N . 53623 2 65 . 1 . 1 58 58 LEU H H 1 7.669083646 . . . . . . . . 42 LEU H . 53623 2 66 . 1 . 1 58 58 LEU N N 15 121.1309529 . . . . . . . . 42 LEU N . 53623 2 67 . 1 . 1 59 59 ILE H H 1 7.912675449 . . . . . . . . 43 ILE H . 53623 2 68 . 1 . 1 59 59 ILE N N 15 119.712872 . . . . . . . . 43 ILE N . 53623 2 69 . 1 . 1 60 60 ASN H H 1 8.645470229 . . . . . . . . 44 ASN H . 53623 2 70 . 1 . 1 60 60 ASN N N 15 118.8573704 . . . . . . . . 44 ASN N . 53623 2 71 . 1 . 1 61 61 GLY H H 1 7.883234503 . . . . . . . . 45 GLY H . 53623 2 72 . 1 . 1 61 61 GLY N N 15 110.090727 . . . . . . . . 45 GLY N . 53623 2 73 . 1 . 1 62 62 TYR H H 1 8.013056587 . . . . . . . . 46 TYR H . 53623 2 74 . 1 . 1 62 62 TYR N N 15 122.6598986 . . . . . . . . 46 TYR N . 53623 2 75 . 1 . 1 63 63 ILE H H 1 8.553726603 . . . . . . . . 47 ILE H . 53623 2 76 . 1 . 1 63 63 ILE N N 15 118.8150105 . . . . . . . . 47 ILE N . 53623 2 77 . 1 . 1 64 64 GLN H H 1 7.704628341 . . . . . . . . 48 GLN H . 53623 2 78 . 1 . 1 64 64 GLN N N 15 117.5078702 . . . . . . . . 48 GLN N . 53623 2 79 . 1 . 1 65 65 LYS H H 1 7.967793277 . . . . . . . . 49 LYS H . 53623 2 80 . 1 . 1 65 65 LYS N N 15 120.163661 . . . . . . . . 49 LYS N . 53623 2 81 . 1 . 1 66 66 ILE H H 1 8.090771047 . . . . . . . . 50 ILE H . 53623 2 82 . 1 . 1 66 66 ILE N N 15 120.0327044 . . . . . . . . 50 ILE N . 53623 2 83 . 1 . 1 67 67 LYS H H 1 8.948877458 . . . . . . . . 51 LYS H . 53623 2 84 . 1 . 1 67 67 LYS N N 15 120.915449 . . . . . . . . 51 LYS N . 53623 2 85 . 1 . 1 68 68 SER H H 1 8.06789849 . . . . . . . . 52 SER H . 53623 2 86 . 1 . 1 68 68 SER N N 15 111.5317315 . . . . . . . . 52 SER N . 53623 2 87 . 1 . 1 69 69 GLY H H 1 7.744721828 . . . . . . . . 53 GLY H . 53623 2 88 . 1 . 1 69 69 GLY N N 15 110.2643587 . . . . . . . . 53 GLY N . 53623 2 89 . 1 . 1 70 70 GLU H H 1 8.183815372 . . . . . . . . 54 GLU H . 53623 2 90 . 1 . 1 70 70 GLU N N 15 121.6616204 . . . . . . . . 54 GLU N . 53623 2 91 . 1 . 1 71 71 GLU H H 1 7.304075306 . . . . . . . . 55 GLU H . 53623 2 92 . 1 . 1 71 71 GLU N N 15 114.3560002 . . . . . . . . 55 GLU N . 53623 2 93 . 1 . 1 72 72 ASP H H 1 8.268209886 . . . . . . . . 56 ASP H . 53623 2 94 . 1 . 1 72 72 ASP N N 15 118.5937813 . . . . . . . . 56 ASP N . 53623 2 95 . 1 . 1 73 73 PHE H H 1 9.010730388 . . . . . . . . 57 PHE H . 53623 2 96 . 1 . 1 73 73 PHE N N 15 122.2041315 . . . . . . . . 57 PHE N . 53623 2 97 . 1 . 1 74 74 GLU H H 1 8.892743766 . . . . . . . . 58 GLU H . 53623 2 98 . 1 . 1 74 74 GLU N N 15 116.6422737 . . . . . . . . 58 GLU N . 53623 2 99 . 1 . 1 75 75 SER H H 1 8.018844283 . . . . . . . . 59 SER H . 53623 2 100 . 1 . 1 75 75 SER N N 15 115.9717997 . . . . . . . . 59 SER N . 53623 2 101 . 1 . 1 76 76 LEU H H 1 7.641133936 . . . . . . . . 60 LEU H . 53623 2 102 . 1 . 1 76 76 LEU N N 15 120.826362 . . . . . . . . 60 LEU N . 53623 2 103 . 1 . 1 77 77 ALA H H 1 8.721470573 . . . . . . . . 61 ALA H . 53623 2 104 . 1 . 1 77 77 ALA N N 15 122.5562908 . . . . . . . . 61 ALA N . 53623 2 105 . 1 . 1 78 78 SER H H 1 7.624948158 . . . . . . . . 62 SER H . 53623 2 106 . 1 . 1 78 78 SER N N 15 108.4653968 . . . . . . . . 62 SER N . 53623 2 107 . 1 . 1 79 79 GLN H H 1 6.787438741 . . . . . . . . 63 GLN H . 53623 2 108 . 1 . 1 79 79 GLN N N 15 115.0362482 . . . . . . . . 63 GLN N . 53623 2 109 . 1 . 1 80 80 PHE H H 1 8.056603231 . . . . . . . . 64 PHE H . 53623 2 110 . 1 . 1 80 80 PHE N N 15 112.5889281 . . . . . . . . 64 PHE N . 53623 2 111 . 1 . 1 81 81 SER H H 1 7.777411196 . . . . . . . . 65 SER H . 53623 2 112 . 1 . 1 81 81 SER N N 15 111.3861096 . . . . . . . . 65 SER N . 53623 2 113 . 1 . 1 82 82 ASP H H 1 9.853892537 . . . . . . . . 66 ASP H . 53623 2 114 . 1 . 1 82 82 ASP N N 15 124.6572831 . . . . . . . . 66 ASP N . 53623 2 115 . 1 . 1 83 83 CYS H H 1 8.04790089 . . . . . . . . 67 CYS H . 53623 2 116 . 1 . 1 83 83 CYS N N 15 123.1518052 . . . . . . . . 67 CYS N . 53623 2 117 . 1 . 1 84 84 SER H H 1 8.785986494 . . . . . . . . 68 SER H . 53623 2 118 . 1 . 1 84 84 SER N N 15 127.3197544 . . . . . . . . 68 SER N . 53623 2 119 . 1 . 1 85 85 SER H H 1 9.780880624 . . . . . . . . 69 SER H . 53623 2 120 . 1 . 1 85 85 SER N N 15 123.5263398 . . . . . . . . 69 SER N . 53623 2 121 . 1 . 1 86 86 ALA H H 1 8.484996247 . . . . . . . . 70 ALA H . 53623 2 122 . 1 . 1 86 86 ALA N N 15 132.1903265 . . . . . . . . 70 ALA N . 53623 2 123 . 1 . 1 87 87 LYS H H 1 6.964616574 . . . . . . . . 71 LYS H . 53623 2 124 . 1 . 1 87 87 LYS N N 15 113.808359 . . . . . . . . 71 LYS N . 53623 2 125 . 1 . 1 88 88 ALA H H 1 7.671776764 . . . . . . . . 72 ALA H . 53623 2 126 . 1 . 1 88 88 ALA N N 15 124.2915739 . . . . . . . . 72 ALA N . 53623 2 127 . 1 . 1 89 89 ARG H H 1 7.996590053 . . . . . . . . 73 ARG H . 53623 2 128 . 1 . 1 89 89 ARG N N 15 115.2261829 . . . . . . . . 73 ARG N . 53623 2 129 . 1 . 1 91 91 ASP H H 1 7.089755677 . . . . . . . . 75 ASP H . 53623 2 130 . 1 . 1 91 91 ASP N N 15 118.6301883 . . . . . . . . 75 ASP N . 53623 2 131 . 1 . 1 92 92 LEU H H 1 8.700819013 . . . . . . . . 76 LEU H . 53623 2 132 . 1 . 1 92 92 LEU N N 15 125.6448047 . . . . . . . . 76 LEU N . 53623 2 133 . 1 . 1 93 93 GLY H H 1 8.231387632 . . . . . . . . 77 GLY H . 53623 2 134 . 1 . 1 93 93 GLY N N 15 108.8889492 . . . . . . . . 77 GLY N . 53623 2 135 . 1 . 1 94 94 ALA H H 1 8.040142079 . . . . . . . . 78 ALA H . 53623 2 136 . 1 . 1 94 94 ALA N N 15 119.230955 . . . . . . . . 78 ALA N . 53623 2 137 . 1 . 1 95 95 PHE H H 1 8.850236643 . . . . . . . . 79 PHE H . 53623 2 138 . 1 . 1 95 95 PHE N N 15 117.7240216 . . . . . . . . 79 PHE N . 53623 2 139 . 1 . 1 96 96 SER H H 1 8.399730965 . . . . . . . . 80 SER H . 53623 2 140 . 1 . 1 96 96 SER N N 15 113.8387863 . . . . . . . . 80 SER N . 53623 2 141 . 1 . 1 97 97 ARG H H 1 8.839158501 . . . . . . . . 81 ARG H . 53623 2 142 . 1 . 1 97 97 ARG N N 15 121.3953661 . . . . . . . . 81 ARG N . 53623 2 143 . 1 . 1 99 99 GLN H H 1 7.791088229 . . . . . . . . 83 GLN H . 53623 2 144 . 1 . 1 99 99 GLN N N 15 118.9646976 . . . . . . . . 83 GLN N . 53623 2 145 . 1 . 1 100 100 MET H H 1 9.033848292 . . . . . . . . 84 MET H . 53623 2 146 . 1 . 1 100 100 MET N N 15 118.217488 . . . . . . . . 84 MET N . 53623 2 147 . 1 . 1 101 101 GLN H H 1 8.405688908 . . . . . . . . 85 GLN H . 53623 2 148 . 1 . 1 101 101 GLN N N 15 118.442169 . . . . . . . . 85 GLN N . 53623 2 149 . 1 . 1 104 104 PHE H H 1 6.892141488 . . . . . . . . 88 PHE H . 53623 2 150 . 1 . 1 104 104 PHE N N 15 116.3708094 . . . . . . . . 88 PHE N . 53623 2 151 . 1 . 1 105 105 GLU H H 1 8.663760526 . . . . . . . . 89 GLU H . 53623 2 152 . 1 . 1 105 105 GLU N N 15 123.0731052 . . . . . . . . 89 GLU N . 53623 2 153 . 1 . 1 106 106 ASP H H 1 9.079963052 0 . . . . . . . 90 ASP H . 53623 2 154 . 1 . 1 106 106 ASP N N 15 118.8385077 0 . . . . . . . 90 ASP N . 53623 2 155 . 1 . 1 107 107 ALA H H 1 7.055643793 . . . . . . . . 91 ALA H . 53623 2 156 . 1 . 1 107 107 ALA N N 15 119.003217 . . . . . . . . 91 ALA N . 53623 2 157 . 1 . 1 108 108 SER H H 1 7.851778859 . . . . . . . . 92 SER H . 53623 2 158 . 1 . 1 108 108 SER N N 15 113.8218196 . . . . . . . . 92 SER N . 53623 2 159 . 1 . 1 109 109 PHE H H 1 8.179526625 . . . . . . . . 93 PHE H . 53623 2 160 . 1 . 1 109 109 PHE N N 15 115.1376396 . . . . . . . . 93 PHE N . 53623 2 161 . 1 . 1 110 110 ALA H H 1 6.903891761 . . . . . . . . 94 ALA H . 53623 2 162 . 1 . 1 110 110 ALA N N 15 118.9870019 . . . . . . . . 94 ALA N . 53623 2 163 . 1 . 1 111 111 LEU H H 1 6.864046502 . . . . . . . . 95 LEU H . 53623 2 164 . 1 . 1 111 111 LEU N N 15 120.0600258 . . . . . . . . 95 LEU N . 53623 2 165 . 1 . 1 112 112 ARG H H 1 8.790800933 . . . . . . . . 96 ARG H . 53623 2 166 . 1 . 1 112 112 ARG N N 15 122.1164772 . . . . . . . . 96 ARG N . 53623 2 167 . 1 . 1 113 113 THR H H 1 8.411836441 . . . . . . . . 97 THR H . 53623 2 168 . 1 . 1 113 113 THR N N 15 116.9487563 . . . . . . . . 97 THR N . 53623 2 169 . 1 . 1 114 114 GLY H H 1 8.862986056 . . . . . . . . 98 GLY H . 53623 2 170 . 1 . 1 114 114 GLY N N 15 115.6003719 . . . . . . . . 98 GLY N . 53623 2 171 . 1 . 1 115 115 GLU H H 1 8.087471085 . . . . . . . . 99 GLU H . 53623 2 172 . 1 . 1 115 115 GLU N N 15 122.1525878 . . . . . . . . 99 GLU N . 53623 2 173 . 1 . 1 116 116 MET H H 1 8.161950989 . . . . . . . . 100 MET H . 53623 2 174 . 1 . 1 116 116 MET N N 15 123.0921145 . . . . . . . . 100 MET N . 53623 2 175 . 1 . 1 117 117 SER H H 1 9.629075921 . . . . . . . . 101 SER H . 53623 2 176 . 1 . 1 117 117 SER N N 15 123.6298395 . . . . . . . . 101 SER N . 53623 2 177 . 1 . 1 118 118 GLY H H 1 7.70172 0 . . . . . . . 102 GLY H . 53623 2 178 . 1 . 1 118 118 GLY N N 15 103.1337194 . . . . . . . . 102 GLY N . 53623 2 179 . 1 . 1 120 120 VAL H H 1 9.150735265 . . . . . . . . 104 VAL H . 53623 2 180 . 1 . 1 120 120 VAL N N 15 127.3872158 . . . . . . . . 104 VAL N . 53623 2 181 . 1 . 1 121 121 PHE H H 1 9.03357855 . . . . . . . . 105 PHE H . 53623 2 182 . 1 . 1 121 121 PHE N N 15 127.8953985 . . . . . . . . 105 PHE N . 53623 2 183 . 1 . 1 122 122 THR H H 1 8.98793748 . . . . . . . . 106 THR H . 53623 2 184 . 1 . 1 122 122 THR N N 15 112.749427 . . . . . . . . 106 THR N . 53623 2 185 . 1 . 1 123 123 ASP H H 1 8.927142743 . . . . . . . . 107 ASP H . 53623 2 186 . 1 . 1 123 123 ASP N N 15 117.6902485 . . . . . . . . 107 ASP N . 53623 2 187 . 1 . 1 124 124 SER H H 1 9.029127749 0 . . . . . . . 108 SER H . 53623 2 188 . 1 . 1 124 124 SER N N 15 114.8696157 0 . . . . . . . 108 SER N . 53623 2 189 . 1 . 1 125 125 GLY H H 1 7.612278672 . . . . . . . . 109 GLY H . 53623 2 190 . 1 . 1 125 125 GLY N N 15 110.4472732 . . . . . . . . 109 GLY N . 53623 2 191 . 1 . 1 126 126 ILE H H 1 8.249194913 . . . . . . . . 110 ILE H . 53623 2 192 . 1 . 1 126 126 ILE N N 15 123.3426949 . . . . . . . . 110 ILE N . 53623 2 193 . 1 . 1 127 127 HIS H H 1 9.853892537 . . . . . . . . 111 HIS H . 53623 2 194 . 1 . 1 127 127 HIS N N 15 124.6572831 . . . . . . . . 111 HIS N . 53623 2 195 . 1 . 1 128 128 ILE H H 1 8.471017402 0 . . . . . . . 112 ILE H . 53623 2 196 . 1 . 1 128 128 ILE N N 15 115.8629689 0 . . . . . . . 112 ILE N . 53623 2 197 . 1 . 1 129 129 ILE H H 1 8.700819013 . . . . . . . . 113 ILE H . 53623 2 198 . 1 . 1 129 129 ILE N N 15 125.6448047 . . . . . . . . 113 ILE N . 53623 2 199 . 1 . 1 130 130 LEU H H 1 8.741318817 . . . . . . . . 114 LEU H . 53623 2 200 . 1 . 1 130 130 LEU N N 15 128.7933125 . . . . . . . . 114 LEU N . 53623 2 201 . 1 . 1 131 131 ARG H H 1 8.00512386 . . . . . . . . 115 ARG H . 53623 2 202 . 1 . 1 131 131 ARG N N 15 127.3811917 . . . . . . . . 115 ARG N . 53623 2 203 . 1 . 1 132 132 THR H H 1 8.993596067 . . . . . . . . 116 THR H . 53623 2 204 . 1 . 1 132 132 THR N N 15 120.9650433 . . . . . . . . 116 THR N . 53623 2 205 . 1 . 1 133 133 GLU H H 1 7.890265902 . . . . . . . . 117 GLU H . 53623 2 206 . 1 . 1 133 133 GLU N N 15 126.11597 . . . . . . . . 117 GLU N . 53623 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 53623 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_25_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 25uM . . . 53623 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 . . 53623 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 8.537127007 . . . . . . . . 7 ALA H . 53623 3 2 . 1 . 1 23 23 ALA N N 15 122.5438974 . . . . . . . . 7 ALA N . 53623 3 3 . 1 . 1 24 24 ARG H H 1 7.63263792 . . . . . . . . 8 ARG H . 53623 3 4 . 1 . 1 24 24 ARG N N 15 115.4911455 . . . . . . . . 8 ARG N . 53623 3 5 . 1 . 1 25 25 VAL H H 1 7.787572862 . . . . . . . . 9 VAL H . 53623 3 6 . 1 . 1 25 25 VAL N N 15 113.8355729 . . . . . . . . 9 VAL N . 53623 3 7 . 1 . 1 26 26 ARG H H 1 8.132683314 . . . . . . . . 10 ARG H . 53623 3 8 . 1 . 1 26 26 ARG N N 15 120.7789431 . . . . . . . . 10 ARG N . 53623 3 9 . 1 . 1 27 27 CYS H H 1 7.164601275 . . . . . . . . 11 CYS H . 53623 3 10 . 1 . 1 27 27 CYS N N 15 117.5781037 . . . . . . . . 11 CYS N . 53623 3 11 . 1 . 1 28 28 SER H H 1 9.287071801 . . . . . . . . 12 SER H . 53623 3 12 . 1 . 1 28 28 SER N N 15 116.5229487 . . . . . . . . 12 SER N . 53623 3 13 . 1 . 1 29 29 HIS H H 1 9.732325578 . . . . . . . . 13 HIS H . 53623 3 14 . 1 . 1 29 29 HIS N N 15 120.0266119 . . . . . . . . 13 HIS N . 53623 3 15 . 1 . 1 30 30 LEU H H 1 8.851181077 . . . . . . . . 14 LEU H . 53623 3 16 . 1 . 1 30 30 LEU N N 15 125.2034551 . . . . . . . . 14 LEU N . 53623 3 17 . 1 . 1 31 31 LEU H H 1 8.024166594 . . . . . . . . 15 LEU H . 53623 3 18 . 1 . 1 31 31 LEU N N 15 127.3172311 . . . . . . . . 15 LEU N . 53623 3 19 . 1 . 1 32 32 VAL H H 1 9.466589792 . . . . . . . . 16 VAL H . 53623 3 20 . 1 . 1 32 32 VAL N N 15 128.2569335 . . . . . . . . 16 VAL N . 53623 3 21 . 1 . 1 33 33 LYS H H 1 9.057171869 . . . . . . . . 17 LYS H . 53623 3 22 . 1 . 1 33 33 LYS N N 15 125.5279771 . . . . . . . . 17 LYS N . 53623 3 23 . 1 . 1 34 34 HIS H H 1 8.317683269 . . . . . . . . 18 HIS H . 53623 3 24 . 1 . 1 34 34 HIS N N 15 114.1215371 . . . . . . . . 18 HIS N . 53623 3 25 . 1 . 1 35 35 SER H H 1 9.437426681 . . . . . . . . 19 SER H . 53623 3 26 . 1 . 1 35 35 SER N N 15 113.7509567 . . . . . . . . 19 SER N . 53623 3 27 . 1 . 1 36 36 GLN H H 1 9.129405224 . . . . . . . . 20 GLN H . 53623 3 28 . 1 . 1 36 36 GLN N N 15 120.4771443 . . . . . . . . 20 GLN N . 53623 3 29 . 1 . 1 37 37 SER H H 1 7.785676247 . . . . . . . . 21 SER H . 53623 3 30 . 1 . 1 37 37 SER N N 15 121.3672246 . . . . . . . . 21 SER N . 53623 3 31 . 1 . 1 38 38 ARG H H 1 8.023716874 . . . . . . . . 22 ARG H . 53623 3 32 . 1 . 1 38 38 ARG N N 15 123.0682964 . . . . . . . . 22 ARG N . 53623 3 33 . 1 . 1 41 41 SER H H 1 9.120321665 . . . . . . . . 25 SER H . 53623 3 34 . 1 . 1 41 41 SER N N 15 121.4790228 . . . . . . . . 25 SER N . 53623 3 35 . 1 . 1 42 42 SER H H 1 8.878894401 . . . . . . . . 26 SER H . 53623 3 36 . 1 . 1 42 42 SER N N 15 118.9910702 . . . . . . . . 26 SER N . 53623 3 37 . 1 . 1 43 43 TRP H H 1 8.407326975 . . . . . . . . 27 TRP H . 53623 3 38 . 1 . 1 43 43 TRP N N 15 121.8871548 . . . . . . . . 27 TRP N . 53623 3 39 . 1 . 1 44 44 ARG H H 1 6.974192339 . . . . . . . . 28 ARG H . 53623 3 40 . 1 . 1 44 44 ARG N N 15 117.8150138 . . . . . . . . 28 ARG N . 53623 3 41 . 1 . 1 45 45 GLN H H 1 6.812385141 . . . . . . . . 29 GLN H . 53623 3 42 . 1 . 1 45 45 GLN N N 15 118.436929 . . . . . . . . 29 GLN N . 53623 3 43 . 1 . 1 47 47 LYS H H 1 7.924360939 . . . . . . . . 31 LYS H . 53623 3 44 . 1 . 1 47 47 LYS N N 15 117.7147519 . . . . . . . . 31 LYS N . 53623 3 45 . 1 . 1 48 48 ILE H H 1 7.723936884 . . . . . . . . 32 ILE H . 53623 3 46 . 1 . 1 48 48 ILE N N 15 126.1779679 . . . . . . . . 32 ILE N . 53623 3 47 . 1 . 1 49 49 THR H H 1 8.089716357 . . . . . . . . 33 THR H . 53623 3 48 . 1 . 1 49 49 THR N N 15 116.4275271 . . . . . . . . 33 THR N . 53623 3 49 . 1 . 1 50 50 ARG H H 1 7.508641619 . . . . . . . . 34 ARG H . 53623 3 50 . 1 . 1 50 50 ARG N N 15 123.8367548 . . . . . . . . 34 ARG N . 53623 3 51 . 1 . 1 51 51 THR H H 1 8.940271371 . . . . . . . . 35 THR H . 53623 3 52 . 1 . 1 51 51 THR N N 15 113.527895 . . . . . . . . 35 THR N . 53623 3 53 . 1 . 1 52 52 LYS H H 1 8.783598216 . . . . . . . . 36 LYS H . 53623 3 54 . 1 . 1 52 52 LYS N N 15 122.3546344 . . . . . . . . 36 LYS N . 53623 3 55 . 1 . 1 53 53 GLU H H 1 8.481359549 . . . . . . . . 37 GLU H . 53623 3 56 . 1 . 1 53 53 GLU N N 15 118.3588133 . . . . . . . . 37 GLU N . 53623 3 57 . 1 . 1 54 54 GLU H H 1 7.873350736 . . . . . . . . 38 GLU H . 53623 3 58 . 1 . 1 54 54 GLU N N 15 121.7818099 . . . . . . . . 38 GLU N . 53623 3 59 . 1 . 1 55 55 ALA H H 1 8.564495844 . . . . . . . . 39 ALA H . 53623 3 60 . 1 . 1 55 55 ALA N N 15 121.917502 . . . . . . . . 39 ALA N . 53623 3 61 . 1 . 1 56 56 LEU H H 1 8.314357525 . . . . . . . . 40 LEU H . 53623 3 62 . 1 . 1 56 56 LEU N N 15 119.5243062 . . . . . . . . 40 LEU N . 53623 3 63 . 1 . 1 57 57 GLU H H 1 7.601567196 . . . . . . . . 41 GLU H . 53623 3 64 . 1 . 1 57 57 GLU N N 15 119.2637424 . . . . . . . . 41 GLU N . 53623 3 65 . 1 . 1 58 58 LEU H H 1 7.669736304 . . . . . . . . 42 LEU H . 53623 3 66 . 1 . 1 58 58 LEU N N 15 121.1465704 . . . . . . . . 42 LEU N . 53623 3 67 . 1 . 1 59 59 ILE H H 1 7.928311856 . . . . . . . . 43 ILE H . 53623 3 68 . 1 . 1 59 59 ILE N N 15 119.7073573 . . . . . . . . 43 ILE N . 53623 3 69 . 1 . 1 60 60 ASN H H 1 8.645674117 . . . . . . . . 44 ASN H . 53623 3 70 . 1 . 1 60 60 ASN N N 15 118.8489669 . . . . . . . . 44 ASN N . 53623 3 71 . 1 . 1 61 61 GLY H H 1 7.878875874 . . . . . . . . 45 GLY H . 53623 3 72 . 1 . 1 61 61 GLY N N 15 110.1077131 . . . . . . . . 45 GLY N . 53623 3 73 . 1 . 1 62 62 TYR H H 1 8.012801616 . . . . . . . . 46 TYR H . 53623 3 74 . 1 . 1 62 62 TYR N N 15 122.667059 . . . . . . . . 46 TYR N . 53623 3 75 . 1 . 1 63 63 ILE H H 1 8.553302102 . . . . . . . . 47 ILE H . 53623 3 76 . 1 . 1 63 63 ILE N N 15 118.8303924 . . . . . . . . 47 ILE N . 53623 3 77 . 1 . 1 64 64 GLN H H 1 7.704196022 . . . . . . . . 48 GLN H . 53623 3 78 . 1 . 1 64 64 GLN N N 15 117.4758592 . . . . . . . . 48 GLN N . 53623 3 79 . 1 . 1 65 65 LYS H H 1 7.968640073 . . . . . . . . 49 LYS H . 53623 3 80 . 1 . 1 65 65 LYS N N 15 120.1562261 . . . . . . . . 49 LYS N . 53623 3 81 . 1 . 1 66 66 ILE H H 1 8.093808915 . . . . . . . . 50 ILE H . 53623 3 82 . 1 . 1 66 66 ILE N N 15 120.0628393 . . . . . . . . 50 ILE N . 53623 3 83 . 1 . 1 67 67 LYS H H 1 8.950764957 . . . . . . . . 51 LYS H . 53623 3 84 . 1 . 1 67 67 LYS N N 15 120.9102412 . . . . . . . . 51 LYS N . 53623 3 85 . 1 . 1 68 68 SER H H 1 8.065312069 . . . . . . . . 52 SER H . 53623 3 86 . 1 . 1 68 68 SER N N 15 111.5330898 . . . . . . . . 52 SER N . 53623 3 87 . 1 . 1 69 69 GLY H H 1 7.742792715 . . . . . . . . 53 GLY H . 53623 3 88 . 1 . 1 69 69 GLY N N 15 110.2509266 . . . . . . . . 53 GLY N . 53623 3 89 . 1 . 1 70 70 GLU H H 1 8.183550131 . . . . . . . . 54 GLU H . 53623 3 90 . 1 . 1 70 70 GLU N N 15 121.6659775 . . . . . . . . 54 GLU N . 53623 3 91 . 1 . 1 71 71 GLU H H 1 7.302551503 . . . . . . . . 55 GLU H . 53623 3 92 . 1 . 1 71 71 GLU N N 15 114.3600065 . . . . . . . . 55 GLU N . 53623 3 93 . 1 . 1 72 72 ASP H H 1 8.269458737 . . . . . . . . 56 ASP H . 53623 3 94 . 1 . 1 72 72 ASP N N 15 118.5954488 . . . . . . . . 56 ASP N . 53623 3 95 . 1 . 1 73 73 PHE H H 1 9.012507561 . . . . . . . . 57 PHE H . 53623 3 96 . 1 . 1 73 73 PHE N N 15 122.2257563 . . . . . . . . 57 PHE N . 53623 3 97 . 1 . 1 74 74 GLU H H 1 8.891394558 . . . . . . . . 58 GLU H . 53623 3 98 . 1 . 1 74 74 GLU N N 15 116.6505905 . . . . . . . . 58 GLU N . 53623 3 99 . 1 . 1 75 75 SER H H 1 8.018283619 . . . . . . . . 59 SER H . 53623 3 100 . 1 . 1 75 75 SER N N 15 115.9837354 . . . . . . . . 59 SER N . 53623 3 101 . 1 . 1 76 76 LEU H H 1 7.640218181 . . . . . . . . 60 LEU H . 53623 3 102 . 1 . 1 76 76 LEU N N 15 120.8215607 . . . . . . . . 60 LEU N . 53623 3 103 . 1 . 1 77 77 ALA H H 1 8.723184291 . . . . . . . . 61 ALA H . 53623 3 104 . 1 . 1 77 77 ALA N N 15 122.5612459 . . . . . . . . 61 ALA N . 53623 3 105 . 1 . 1 78 78 SER H H 1 7.624580889 . . . . . . . . 62 SER H . 53623 3 106 . 1 . 1 78 78 SER N N 15 108.4612171 . . . . . . . . 62 SER N . 53623 3 107 . 1 . 1 79 79 GLN H H 1 6.786301073 . . . . . . . . 63 GLN H . 53623 3 108 . 1 . 1 79 79 GLN N N 15 115.0423319 . . . . . . . . 63 GLN N . 53623 3 109 . 1 . 1 80 80 PHE H H 1 8.057204078 . . . . . . . . 64 PHE H . 53623 3 110 . 1 . 1 80 80 PHE N N 15 112.6095714 . . . . . . . . 64 PHE N . 53623 3 111 . 1 . 1 81 81 SER H H 1 7.778327757 . . . . . . . . 65 SER H . 53623 3 112 . 1 . 1 81 81 SER N N 15 111.382562 . . . . . . . . 65 SER N . 53623 3 113 . 1 . 1 82 82 ASP H H 1 9.852721447 . . . . . . . . 66 ASP H . 53623 3 114 . 1 . 1 82 82 ASP N N 15 124.6396591 . . . . . . . . 66 ASP N . 53623 3 115 . 1 . 1 83 83 CYS H H 1 8.047997494 . . . . . . . . 67 CYS H . 53623 3 116 . 1 . 1 83 83 CYS N N 15 123.1651782 . . . . . . . . 67 CYS N . 53623 3 117 . 1 . 1 84 84 SER H H 1 8.773440331 . . . . . . . . 68 SER H . 53623 3 118 . 1 . 1 84 84 SER N N 15 127.3202321 . . . . . . . . 68 SER N . 53623 3 119 . 1 . 1 85 85 SER H H 1 9.777637394 . . . . . . . . 69 SER H . 53623 3 120 . 1 . 1 85 85 SER N N 15 123.481793 . . . . . . . . 69 SER N . 53623 3 121 . 1 . 1 86 86 ALA H H 1 8.485028462 . . . . . . . . 70 ALA H . 53623 3 122 . 1 . 1 86 86 ALA N N 15 132.1931196 . . . . . . . . 70 ALA N . 53623 3 123 . 1 . 1 87 87 LYS H H 1 6.96508842 . . . . . . . . 71 LYS H . 53623 3 124 . 1 . 1 87 87 LYS N N 15 113.8024009 . . . . . . . . 71 LYS N . 53623 3 125 . 1 . 1 88 88 ALA H H 1 7.670521493 . . . . . . . . 72 ALA H . 53623 3 126 . 1 . 1 88 88 ALA N N 15 124.3000111 . . . . . . . . 72 ALA N . 53623 3 127 . 1 . 1 89 89 ARG H H 1 7.996574532 . . . . . . . . 73 ARG H . 53623 3 128 . 1 . 1 89 89 ARG N N 15 115.2168187 . . . . . . . . 73 ARG N . 53623 3 129 . 1 . 1 91 91 ASP H H 1 7.089628067 . . . . . . . . 75 ASP H . 53623 3 130 . 1 . 1 91 91 ASP N N 15 118.6282316 . . . . . . . . 75 ASP N . 53623 3 131 . 1 . 1 92 92 LEU H H 1 8.698677031 . . . . . . . . 76 LEU H . 53623 3 132 . 1 . 1 92 92 LEU N N 15 125.6541332 . . . . . . . . 76 LEU N . 53623 3 133 . 1 . 1 93 93 GLY H H 1 8.231107064 . . . . . . . . 77 GLY H . 53623 3 134 . 1 . 1 93 93 GLY N N 15 108.8824027 . . . . . . . . 77 GLY N . 53623 3 135 . 1 . 1 94 94 ALA H H 1 8.038095224 . . . . . . . . 78 ALA H . 53623 3 136 . 1 . 1 94 94 ALA N N 15 119.2269623 . . . . . . . . 78 ALA N . 53623 3 137 . 1 . 1 95 95 PHE H H 1 8.851217333 . . . . . . . . 79 PHE H . 53623 3 138 . 1 . 1 95 95 PHE N N 15 117.7438879 . . . . . . . . 79 PHE N . 53623 3 139 . 1 . 1 96 96 SER H H 1 8.40328118 . . . . . . . . 80 SER H . 53623 3 140 . 1 . 1 96 96 SER N N 15 113.8461757 . . . . . . . . 80 SER N . 53623 3 141 . 1 . 1 97 97 ARG H H 1 8.840245454 . . . . . . . . 81 ARG H . 53623 3 142 . 1 . 1 97 97 ARG N N 15 121.3966712 . . . . . . . . 81 ARG N . 53623 3 143 . 1 . 1 99 99 GLN H H 1 7.787252193 . . . . . . . . 83 GLN H . 53623 3 144 . 1 . 1 99 99 GLN N N 15 118.935353 . . . . . . . . 83 GLN N . 53623 3 145 . 1 . 1 100 100 MET H H 1 9.034192046 . . . . . . . . 84 MET H . 53623 3 146 . 1 . 1 100 100 MET N N 15 118.2324852 . . . . . . . . 84 MET N . 53623 3 147 . 1 . 1 101 101 GLN H H 1 8.404341729 . . . . . . . . 85 GLN H . 53623 3 148 . 1 . 1 101 101 GLN N N 15 118.4266845 . . . . . . . . 85 GLN N . 53623 3 149 . 1 . 1 104 104 PHE H H 1 6.895658977 . . . . . . . . 88 PHE H . 53623 3 150 . 1 . 1 104 104 PHE N N 15 116.3764132 . . . . . . . . 88 PHE N . 53623 3 151 . 1 . 1 105 105 GLU H H 1 8.663710417 . . . . . . . . 89 GLU H . 53623 3 152 . 1 . 1 105 105 GLU N N 15 123.097684 . . . . . . . . 89 GLU N . 53623 3 153 . 1 . 1 106 106 ASP H H 1 9.079682539 0 . . . . . . . 90 ASP H . 53623 3 154 . 1 . 1 106 106 ASP N N 15 118.8111811 0 . . . . . . . 90 ASP N . 53623 3 155 . 1 . 1 107 107 ALA H H 1 7.057301729 . . . . . . . . 91 ALA H . 53623 3 156 . 1 . 1 107 107 ALA N N 15 118.989692 . . . . . . . . 91 ALA N . 53623 3 157 . 1 . 1 108 108 SER H H 1 7.85039346 . . . . . . . . 92 SER H . 53623 3 158 . 1 . 1 108 108 SER N N 15 113.8360877 . . . . . . . . 92 SER N . 53623 3 159 . 1 . 1 109 109 PHE H H 1 8.182836686 . . . . . . . . 93 PHE H . 53623 3 160 . 1 . 1 109 109 PHE N N 15 115.1434624 . . . . . . . . 93 PHE N . 53623 3 161 . 1 . 1 110 110 ALA H H 1 6.904529946 . . . . . . . . 94 ALA H . 53623 3 162 . 1 . 1 110 110 ALA N N 15 118.9893986 . . . . . . . . 94 ALA N . 53623 3 163 . 1 . 1 111 111 LEU H H 1 6.862382495 . . . . . . . . 95 LEU H . 53623 3 164 . 1 . 1 111 111 LEU N N 15 120.0734423 . . . . . . . . 95 LEU N . 53623 3 165 . 1 . 1 112 112 ARG H H 1 8.793193525 . . . . . . . . 96 ARG H . 53623 3 166 . 1 . 1 112 112 ARG N N 15 122.0754202 . . . . . . . . 96 ARG N . 53623 3 167 . 1 . 1 113 113 THR H H 1 8.410912839 . . . . . . . . 97 THR H . 53623 3 168 . 1 . 1 113 113 THR N N 15 116.960329 . . . . . . . . 97 THR N . 53623 3 169 . 1 . 1 114 114 GLY H H 1 8.863738129 . . . . . . . . 98 GLY H . 53623 3 170 . 1 . 1 114 114 GLY N N 15 115.5627011 . . . . . . . . 98 GLY N . 53623 3 171 . 1 . 1 115 115 GLU H H 1 8.087836551 . . . . . . . . 99 GLU H . 53623 3 172 . 1 . 1 115 115 GLU N N 15 122.1367369 . . . . . . . . 99 GLU N . 53623 3 173 . 1 . 1 116 116 MET H H 1 8.158535564 . . . . . . . . 100 MET H . 53623 3 174 . 1 . 1 116 116 MET N N 15 123.0972544 . . . . . . . . 100 MET N . 53623 3 175 . 1 . 1 117 117 SER H H 1 9.627113564 . . . . . . . . 101 SER H . 53623 3 176 . 1 . 1 117 117 SER N N 15 123.5951346 . . . . . . . . 101 SER N . 53623 3 177 . 1 . 1 118 118 GLY H H 1 7.705011974 0 . . . . . . . 102 GLY H . 53623 3 178 . 1 . 1 118 118 GLY N N 15 103.1409311 . . . . . . . . 102 GLY N . 53623 3 179 . 1 . 1 120 120 VAL H H 1 9.14664602 . . . . . . . . 104 VAL H . 53623 3 180 . 1 . 1 120 120 VAL N N 15 127.388596 . . . . . . . . 104 VAL N . 53623 3 181 . 1 . 1 121 121 PHE H H 1 9.035759829 . . . . . . . . 105 PHE H . 53623 3 182 . 1 . 1 121 121 PHE N N 15 127.8735436 . . . . . . . . 105 PHE N . 53623 3 183 . 1 . 1 122 122 THR H H 1 8.989864725 . . . . . . . . 106 THR H . 53623 3 184 . 1 . 1 122 122 THR N N 15 112.7712196 . . . . . . . . 106 THR N . 53623 3 185 . 1 . 1 123 123 ASP H H 1 8.92704018 . . . . . . . . 107 ASP H . 53623 3 186 . 1 . 1 123 123 ASP N N 15 117.7003453 . . . . . . . . 107 ASP N . 53623 3 187 . 1 . 1 124 124 SER H H 1 9.025668045 0 . . . . . . . 108 SER H . 53623 3 188 . 1 . 1 124 124 SER N N 15 114.8290673 0 . . . . . . . 108 SER N . 53623 3 189 . 1 . 1 125 125 GLY H H 1 7.612788759 . . . . . . . . 109 GLY H . 53623 3 190 . 1 . 1 125 125 GLY N N 15 110.4297911 . . . . . . . . 109 GLY N . 53623 3 191 . 1 . 1 126 126 ILE H H 1 8.248324186 . . . . . . . . 110 ILE H . 53623 3 192 . 1 . 1 126 126 ILE N N 15 123.3520604 . . . . . . . . 110 ILE N . 53623 3 193 . 1 . 1 127 127 HIS H H 1 9.852721447 . . . . . . . . 111 HIS H . 53623 3 194 . 1 . 1 127 127 HIS N N 15 124.6396591 . . . . . . . . 111 HIS N . 53623 3 195 . 1 . 1 128 128 ILE H H 1 8.47283839 0 . . . . . . . 112 ILE H . 53623 3 196 . 1 . 1 128 128 ILE N N 15 115.866342 0 . . . . . . . 112 ILE N . 53623 3 197 . 1 . 1 129 129 ILE H H 1 8.698677031 . . . . . . . . 113 ILE H . 53623 3 198 . 1 . 1 129 129 ILE N N 15 125.6541332 . . . . . . . . 113 ILE N . 53623 3 199 . 1 . 1 130 130 LEU H H 1 8.738498968 . . . . . . . . 114 LEU H . 53623 3 200 . 1 . 1 130 130 LEU N N 15 128.7858484 . . . . . . . . 114 LEU N . 53623 3 201 . 1 . 1 131 131 ARG H H 1 8.007157073 . . . . . . . . 115 ARG H . 53623 3 202 . 1 . 1 131 131 ARG N N 15 127.3924924 . . . . . . . . 115 ARG N . 53623 3 203 . 1 . 1 132 132 THR H H 1 8.993814995 . . . . . . . . 116 THR H . 53623 3 204 . 1 . 1 132 132 THR N N 15 120.9612424 . . . . . . . . 116 THR N . 53623 3 205 . 1 . 1 133 133 GLU H H 1 7.888282015 . . . . . . . . 117 GLU H . 53623 3 206 . 1 . 1 133 133 GLU N N 15 126.1272528 . . . . . . . . 117 GLU N . 53623 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 53623 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_37-5_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 37.5uM . . . 53623 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 . . 53623 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 8.540828173 . . . . . . . . 7 ALA H . 53623 4 2 . 1 . 1 23 23 ALA N N 15 122.5190247 . . . . . . . . 7 ALA N . 53623 4 3 . 1 . 1 24 24 ARG H H 1 7.632100708 . . . . . . . . 8 ARG H . 53623 4 4 . 1 . 1 24 24 ARG N N 15 115.4984315 . . . . . . . . 8 ARG N . 53623 4 5 . 1 . 1 25 25 VAL H H 1 7.790609576 . . . . . . . . 9 VAL H . 53623 4 6 . 1 . 1 25 25 VAL N N 15 113.8562984 . . . . . . . . 9 VAL N . 53623 4 7 . 1 . 1 26 26 ARG H H 1 8.132082997 . . . . . . . . 10 ARG H . 53623 4 8 . 1 . 1 26 26 ARG N N 15 120.781954 . . . . . . . . 10 ARG N . 53623 4 9 . 1 . 1 27 27 CYS H H 1 7.162427908 . . . . . . . . 11 CYS H . 53623 4 10 . 1 . 1 27 27 CYS N N 15 117.5668242 . . . . . . . . 11 CYS N . 53623 4 11 . 1 . 1 28 28 SER H H 1 9.290822347 . . . . . . . . 12 SER H . 53623 4 12 . 1 . 1 28 28 SER N N 15 116.5013958 . . . . . . . . 12 SER N . 53623 4 13 . 1 . 1 29 29 HIS H H 1 9.731628784 . . . . . . . . 13 HIS H . 53623 4 14 . 1 . 1 29 29 HIS N N 15 120.0672767 . . . . . . . . 13 HIS N . 53623 4 15 . 1 . 1 30 30 LEU H H 1 8.851815647 . . . . . . . . 14 LEU H . 53623 4 16 . 1 . 1 30 30 LEU N N 15 125.2255912 . . . . . . . . 14 LEU N . 53623 4 17 . 1 . 1 31 31 LEU H H 1 8.007709469 . . . . . . . . 15 LEU H . 53623 4 18 . 1 . 1 31 31 LEU N N 15 127.3603416 . . . . . . . . 15 LEU N . 53623 4 19 . 1 . 1 32 32 VAL H H 1 9.459518035 . . . . . . . . 16 VAL H . 53623 4 20 . 1 . 1 32 32 VAL N N 15 128.2562746 . . . . . . . . 16 VAL N . 53623 4 21 . 1 . 1 33 33 LYS H H 1 9.058691936 . . . . . . . . 17 LYS H . 53623 4 22 . 1 . 1 33 33 LYS N N 15 125.5943394 . . . . . . . . 17 LYS N . 53623 4 23 . 1 . 1 34 34 HIS H H 1 8.317360156 . . . . . . . . 18 HIS H . 53623 4 24 . 1 . 1 34 34 HIS N N 15 114.0951441 . . . . . . . . 18 HIS N . 53623 4 25 . 1 . 1 35 35 SER H H 1 9.4365635 . . . . . . . . 19 SER H . 53623 4 26 . 1 . 1 35 35 SER N N 15 113.764142 . . . . . . . . 19 SER N . 53623 4 27 . 1 . 1 36 36 GLN H H 1 9.131857947 . . . . . . . . 20 GLN H . 53623 4 28 . 1 . 1 36 36 GLN N N 15 120.481835 . . . . . . . . 20 GLN N . 53623 4 29 . 1 . 1 37 37 SER H H 1 7.786961376 . . . . . . . . 21 SER H . 53623 4 30 . 1 . 1 37 37 SER N N 15 121.3819723 . . . . . . . . 21 SER N . 53623 4 31 . 1 . 1 38 38 ARG H H 1 8.023666235 . . . . . . . . 22 ARG H . 53623 4 32 . 1 . 1 38 38 ARG N N 15 123.0462246 . . . . . . . . 22 ARG N . 53623 4 33 . 1 . 1 41 41 SER H H 1 9.119443473 . . . . . . . . 25 SER H . 53623 4 34 . 1 . 1 41 41 SER N N 15 121.4610606 . . . . . . . . 25 SER N . 53623 4 35 . 1 . 1 42 42 SER H H 1 8.878909496 . . . . . . . . 26 SER H . 53623 4 36 . 1 . 1 42 42 SER N N 15 118.9987188 . . . . . . . . 26 SER N . 53623 4 37 . 1 . 1 43 43 TRP H H 1 8.41291041 . . . . . . . . 27 TRP H . 53623 4 38 . 1 . 1 43 43 TRP N N 15 121.8982903 . . . . . . . . 27 TRP N . 53623 4 39 . 1 . 1 44 44 ARG H H 1 6.975125211 . . . . . . . . 28 ARG H . 53623 4 40 . 1 . 1 44 44 ARG N N 15 117.7962161 . . . . . . . . 28 ARG N . 53623 4 41 . 1 . 1 45 45 GLN H H 1 6.809883463 . . . . . . . . 29 GLN H . 53623 4 42 . 1 . 1 45 45 GLN N N 15 118.4805304 . . . . . . . . 29 GLN N . 53623 4 43 . 1 . 1 47 47 LYS H H 1 7.921900735 . . . . . . . . 31 LYS H . 53623 4 44 . 1 . 1 47 47 LYS N N 15 117.6699998 . . . . . . . . 31 LYS N . 53623 4 45 . 1 . 1 48 48 ILE H H 1 7.723085311 . . . . . . . . 32 ILE H . 53623 4 46 . 1 . 1 48 48 ILE N N 15 126.1379868 . . . . . . . . 32 ILE N . 53623 4 47 . 1 . 1 49 49 THR H H 1 8.100259327 . . . . . . . . 33 THR H . 53623 4 48 . 1 . 1 49 49 THR N N 15 116.4162114 . . . . . . . . 33 THR N . 53623 4 49 . 1 . 1 50 50 ARG H H 1 7.508918046 . . . . . . . . 34 ARG H . 53623 4 50 . 1 . 1 50 50 ARG N N 15 123.8201254 . . . . . . . . 34 ARG N . 53623 4 51 . 1 . 1 51 51 THR H H 1 8.938731379 . . . . . . . . 35 THR H . 53623 4 52 . 1 . 1 51 51 THR N N 15 113.5326266 . . . . . . . . 35 THR N . 53623 4 53 . 1 . 1 52 52 LYS H H 1 8.782347909 . . . . . . . . 36 LYS H . 53623 4 54 . 1 . 1 52 52 LYS N N 15 122.337875 . . . . . . . . 36 LYS N . 53623 4 55 . 1 . 1 53 53 GLU H H 1 8.481596302 . . . . . . . . 37 GLU H . 53623 4 56 . 1 . 1 53 53 GLU N N 15 118.3452123 . . . . . . . . 37 GLU N . 53623 4 57 . 1 . 1 54 54 GLU H H 1 7.869785131 . . . . . . . . 38 GLU H . 53623 4 58 . 1 . 1 54 54 GLU N N 15 121.7666997 . . . . . . . . 38 GLU N . 53623 4 59 . 1 . 1 55 55 ALA H H 1 8.565299432 . . . . . . . . 39 ALA H . 53623 4 60 . 1 . 1 55 55 ALA N N 15 121.9127087 . . . . . . . . 39 ALA N . 53623 4 61 . 1 . 1 56 56 LEU H H 1 8.317104959 . . . . . . . . 40 LEU H . 53623 4 62 . 1 . 1 56 56 LEU N N 15 119.5240304 . . . . . . . . 40 LEU N . 53623 4 63 . 1 . 1 57 57 GLU H H 1 7.602726234 . . . . . . . . 41 GLU H . 53623 4 64 . 1 . 1 57 57 GLU N N 15 119.2594451 . . . . . . . . 41 GLU N . 53623 4 65 . 1 . 1 58 58 LEU H H 1 7.669529551 . . . . . . . . 42 LEU H . 53623 4 66 . 1 . 1 58 58 LEU N N 15 121.1470152 . . . . . . . . 42 LEU N . 53623 4 67 . 1 . 1 59 59 ILE H H 1 7.913420475 . . . . . . . . 43 ILE H . 53623 4 68 . 1 . 1 59 59 ILE N N 15 119.7360228 . . . . . . . . 43 ILE N . 53623 4 69 . 1 . 1 60 60 ASN H H 1 8.647387334 . . . . . . . . 44 ASN H . 53623 4 70 . 1 . 1 60 60 ASN N N 15 118.8584268 . . . . . . . . 44 ASN N . 53623 4 71 . 1 . 1 61 61 GLY H H 1 7.880673305 . . . . . . . . 45 GLY H . 53623 4 72 . 1 . 1 61 61 GLY N N 15 110.145112 . . . . . . . . 45 GLY N . 53623 4 73 . 1 . 1 62 62 TYR H H 1 8.012885015 . . . . . . . . 46 TYR H . 53623 4 74 . 1 . 1 62 62 TYR N N 15 122.6651626 . . . . . . . . 46 TYR N . 53623 4 75 . 1 . 1 63 63 ILE H H 1 8.556126847 . . . . . . . . 47 ILE H . 53623 4 76 . 1 . 1 63 63 ILE N N 15 118.8208024 . . . . . . . . 47 ILE N . 53623 4 77 . 1 . 1 64 64 GLN H H 1 7.703940196 . . . . . . . . 48 GLN H . 53623 4 78 . 1 . 1 64 64 GLN N N 15 117.4911328 . . . . . . . . 48 GLN N . 53623 4 79 . 1 . 1 65 65 LYS H H 1 7.969422234 . . . . . . . . 49 LYS H . 53623 4 80 . 1 . 1 65 65 LYS N N 15 120.1629196 . . . . . . . . 49 LYS N . 53623 4 81 . 1 . 1 66 66 ILE H H 1 8.092364108 . . . . . . . . 50 ILE H . 53623 4 82 . 1 . 1 66 66 ILE N N 15 120.0318393 . . . . . . . . 50 ILE N . 53623 4 83 . 1 . 1 67 67 LYS H H 1 8.951382397 . . . . . . . . 51 LYS H . 53623 4 84 . 1 . 1 67 67 LYS N N 15 120.8949306 . . . . . . . . 51 LYS N . 53623 4 85 . 1 . 1 68 68 SER H H 1 8.068334789 . . . . . . . . 52 SER H . 53623 4 86 . 1 . 1 68 68 SER N N 15 111.5207419 . . . . . . . . 52 SER N . 53623 4 87 . 1 . 1 69 69 GLY H H 1 7.743147721 . . . . . . . . 53 GLY H . 53623 4 88 . 1 . 1 69 69 GLY N N 15 110.2528588 . . . . . . . . 53 GLY N . 53623 4 89 . 1 . 1 70 70 GLU H H 1 8.183093947 . . . . . . . . 54 GLU H . 53623 4 90 . 1 . 1 70 70 GLU N N 15 121.6691514 . . . . . . . . 54 GLU N . 53623 4 91 . 1 . 1 71 71 GLU H H 1 7.301163404 . . . . . . . . 55 GLU H . 53623 4 92 . 1 . 1 71 71 GLU N N 15 114.3555747 . . . . . . . . 55 GLU N . 53623 4 93 . 1 . 1 72 72 ASP H H 1 8.269099204 . . . . . . . . 56 ASP H . 53623 4 94 . 1 . 1 72 72 ASP N N 15 118.6027729 . . . . . . . . 56 ASP N . 53623 4 95 . 1 . 1 73 73 PHE H H 1 9.011997161 . . . . . . . . 57 PHE H . 53623 4 96 . 1 . 1 73 73 PHE N N 15 122.2189122 . . . . . . . . 57 PHE N . 53623 4 97 . 1 . 1 74 74 GLU H H 1 8.892265111 . . . . . . . . 58 GLU H . 53623 4 98 . 1 . 1 74 74 GLU N N 15 116.6566843 . . . . . . . . 58 GLU N . 53623 4 99 . 1 . 1 75 75 SER H H 1 8.019050011 . . . . . . . . 59 SER H . 53623 4 100 . 1 . 1 75 75 SER N N 15 115.9840481 . . . . . . . . 59 SER N . 53623 4 101 . 1 . 1 76 76 LEU H H 1 7.641550864 . . . . . . . . 60 LEU H . 53623 4 102 . 1 . 1 76 76 LEU N N 15 120.8306311 . . . . . . . . 60 LEU N . 53623 4 103 . 1 . 1 77 77 ALA H H 1 8.722491103 . . . . . . . . 61 ALA H . 53623 4 104 . 1 . 1 77 77 ALA N N 15 122.561256 . . . . . . . . 61 ALA N . 53623 4 105 . 1 . 1 78 78 SER H H 1 7.624198622 . . . . . . . . 62 SER H . 53623 4 106 . 1 . 1 78 78 SER N N 15 108.4637389 . . . . . . . . 62 SER N . 53623 4 107 . 1 . 1 79 79 GLN H H 1 6.783714363 . . . . . . . . 63 GLN H . 53623 4 108 . 1 . 1 79 79 GLN N N 15 115.0475809 . . . . . . . . 63 GLN N . 53623 4 109 . 1 . 1 80 80 PHE H H 1 8.058648786 . . . . . . . . 64 PHE H . 53623 4 110 . 1 . 1 80 80 PHE N N 15 112.6061551 . . . . . . . . 64 PHE N . 53623 4 111 . 1 . 1 81 81 SER H H 1 7.778562351 . . . . . . . . 65 SER H . 53623 4 112 . 1 . 1 81 81 SER N N 15 111.3835208 . . . . . . . . 65 SER N . 53623 4 113 . 1 . 1 82 82 ASP H H 1 9.853229231 . . . . . . . . 66 ASP H . 53623 4 114 . 1 . 1 82 82 ASP N N 15 124.6002501 . . . . . . . . 66 ASP N . 53623 4 115 . 1 . 1 83 83 CYS H H 1 8.047271729 . . . . . . . . 67 CYS H . 53623 4 116 . 1 . 1 83 83 CYS N N 15 123.1594348 . . . . . . . . 67 CYS N . 53623 4 117 . 1 . 1 84 84 SER H H 1 8.781135793 . . . . . . . . 68 SER H . 53623 4 118 . 1 . 1 84 84 SER N N 15 127.1919284 . . . . . . . . 68 SER N . 53623 4 119 . 1 . 1 85 85 SER H H 1 9.780431357 . . . . . . . . 69 SER H . 53623 4 120 . 1 . 1 85 85 SER N N 15 123.4574136 . . . . . . . . 69 SER N . 53623 4 121 . 1 . 1 86 86 ALA H H 1 8.485891384 . . . . . . . . 70 ALA H . 53623 4 122 . 1 . 1 86 86 ALA N N 15 132.1837459 . . . . . . . . 70 ALA N . 53623 4 123 . 1 . 1 87 87 LYS H H 1 6.964878796 . . . . . . . . 71 LYS H . 53623 4 124 . 1 . 1 87 87 LYS N N 15 113.8089343 . . . . . . . . 71 LYS N . 53623 4 125 . 1 . 1 88 88 ALA H H 1 7.670753018 . . . . . . . . 72 ALA H . 53623 4 126 . 1 . 1 88 88 ALA N N 15 124.2811095 . . . . . . . . 72 ALA N . 53623 4 127 . 1 . 1 89 89 ARG H H 1 7.996458516 . . . . . . . . 73 ARG H . 53623 4 128 . 1 . 1 89 89 ARG N N 15 115.2157652 . . . . . . . . 73 ARG N . 53623 4 129 . 1 . 1 91 91 ASP H H 1 7.090340912 . . . . . . . . 75 ASP H . 53623 4 130 . 1 . 1 91 91 ASP N N 15 118.6267945 . . . . . . . . 75 ASP N . 53623 4 131 . 1 . 1 92 92 LEU H H 1 8.700288507 . . . . . . . . 76 LEU H . 53623 4 132 . 1 . 1 92 92 LEU N N 15 125.6860077 . . . . . . . . 76 LEU N . 53623 4 133 . 1 . 1 93 93 GLY H H 1 8.229405815 . . . . . . . . 77 GLY H . 53623 4 134 . 1 . 1 93 93 GLY N N 15 108.9133764 . . . . . . . . 77 GLY N . 53623 4 135 . 1 . 1 94 94 ALA H H 1 8.041958924 . . . . . . . . 78 ALA H . 53623 4 136 . 1 . 1 94 94 ALA N N 15 119.1918629 . . . . . . . . 78 ALA N . 53623 4 137 . 1 . 1 95 95 PHE H H 1 8.85110531 . . . . . . . . 79 PHE H . 53623 4 138 . 1 . 1 95 95 PHE N N 15 117.7385035 . . . . . . . . 79 PHE N . 53623 4 139 . 1 . 1 96 96 SER H H 1 8.410096166 . . . . . . . . 80 SER H . 53623 4 140 . 1 . 1 96 96 SER N N 15 113.8309947 . . . . . . . . 80 SER N . 53623 4 141 . 1 . 1 97 97 ARG H H 1 8.838781239 . . . . . . . . 81 ARG H . 53623 4 142 . 1 . 1 97 97 ARG N N 15 121.3875692 . . . . . . . . 81 ARG N . 53623 4 143 . 1 . 1 99 99 GLN H H 1 7.786695682 . . . . . . . . 83 GLN H . 53623 4 144 . 1 . 1 99 99 GLN N N 15 118.9694739 . . . . . . . . 83 GLN N . 53623 4 145 . 1 . 1 100 100 MET H H 1 9.032951475 . . . . . . . . 84 MET H . 53623 4 146 . 1 . 1 100 100 MET N N 15 118.2140572 . . . . . . . . 84 MET N . 53623 4 147 . 1 . 1 101 101 GLN H H 1 8.40632744 . . . . . . . . 85 GLN H . 53623 4 148 . 1 . 1 101 101 GLN N N 15 118.4521922 . . . . . . . . 85 GLN N . 53623 4 149 . 1 . 1 104 104 PHE H H 1 6.891326102 . . . . . . . . 88 PHE H . 53623 4 150 . 1 . 1 104 104 PHE N N 15 116.3713516 . . . . . . . . 88 PHE N . 53623 4 151 . 1 . 1 105 105 GLU H H 1 8.66333564 . . . . . . . . 89 GLU H . 53623 4 152 . 1 . 1 105 105 GLU N N 15 123.0725236 . . . . . . . . 89 GLU N . 53623 4 153 . 1 . 1 106 106 ASP H H 1 9.081355977 0 . . . . . . . 90 ASP H . 53623 4 154 . 1 . 1 106 106 ASP N N 15 118.8263391 0 . . . . . . . 90 ASP N . 53623 4 155 . 1 . 1 107 107 ALA H H 1 7.056870412 . . . . . . . . 91 ALA H . 53623 4 156 . 1 . 1 107 107 ALA N N 15 118.9892188 . . . . . . . . 91 ALA N . 53623 4 157 . 1 . 1 108 108 SER H H 1 7.850057088 . . . . . . . . 92 SER H . 53623 4 158 . 1 . 1 108 108 SER N N 15 113.8261777 . . . . . . . . 92 SER N . 53623 4 159 . 1 . 1 109 109 PHE H H 1 8.176399567 . . . . . . . . 93 PHE H . 53623 4 160 . 1 . 1 109 109 PHE N N 15 115.1558442 . . . . . . . . 93 PHE N . 53623 4 161 . 1 . 1 110 110 ALA H H 1 6.903847433 . . . . . . . . 94 ALA H . 53623 4 162 . 1 . 1 110 110 ALA N N 15 118.9893875 . . . . . . . . 94 ALA N . 53623 4 163 . 1 . 1 111 111 LEU H H 1 6.864314949 . . . . . . . . 95 LEU H . 53623 4 164 . 1 . 1 111 111 LEU N N 15 120.0615705 . . . . . . . . 95 LEU N . 53623 4 165 . 1 . 1 112 112 ARG H H 1 8.793999474 . . . . . . . . 96 ARG H . 53623 4 166 . 1 . 1 112 112 ARG N N 15 122.0815512 . . . . . . . . 96 ARG N . 53623 4 167 . 1 . 1 113 113 THR H H 1 8.410386994 . . . . . . . . 97 THR H . 53623 4 168 . 1 . 1 113 113 THR N N 15 116.9517012 . . . . . . . . 97 THR N . 53623 4 169 . 1 . 1 114 114 GLY H H 1 8.864674831 . . . . . . . . 98 GLY H . 53623 4 170 . 1 . 1 114 114 GLY N N 15 115.5835443 . . . . . . . . 98 GLY N . 53623 4 171 . 1 . 1 115 115 GLU H H 1 8.087647984 . . . . . . . . 99 GLU H . 53623 4 172 . 1 . 1 115 115 GLU N N 15 122.1380273 . . . . . . . . 99 GLU N . 53623 4 173 . 1 . 1 116 116 MET H H 1 8.161698819 . . . . . . . . 100 MET H . 53623 4 174 . 1 . 1 116 116 MET N N 15 123.0785294 . . . . . . . . 100 MET N . 53623 4 175 . 1 . 1 117 117 SER H H 1 9.628217153 . . . . . . . . 101 SER H . 53623 4 176 . 1 . 1 117 117 SER N N 15 123.5953239 . . . . . . . . 101 SER N . 53623 4 177 . 1 . 1 118 118 GLY H H 1 7.70299836 0 . . . . . . . 102 GLY H . 53623 4 178 . 1 . 1 118 118 GLY N N 15 103.1303627 . . . . . . . . 102 GLY N . 53623 4 179 . 1 . 1 120 120 VAL H H 1 9.151653628 . . . . . . . . 104 VAL H . 53623 4 180 . 1 . 1 120 120 VAL N N 15 127.3532447 . . . . . . . . 104 VAL N . 53623 4 181 . 1 . 1 121 121 PHE H H 1 9.03523443 . . . . . . . . 105 PHE H . 53623 4 182 . 1 . 1 121 121 PHE N N 15 127.8990678 . . . . . . . . 105 PHE N . 53623 4 183 . 1 . 1 122 122 THR H H 1 8.986933869 . . . . . . . . 106 THR H . 53623 4 184 . 1 . 1 122 122 THR N N 15 112.7526671 . . . . . . . . 106 THR N . 53623 4 185 . 1 . 1 123 123 ASP H H 1 8.926397402 . . . . . . . . 107 ASP H . 53623 4 186 . 1 . 1 123 123 ASP N N 15 117.6739574 . . . . . . . . 107 ASP N . 53623 4 187 . 1 . 1 124 124 SER H H 1 9.026840073 0 . . . . . . . 108 SER H . 53623 4 188 . 1 . 1 124 124 SER N N 15 114.8541356 0 . . . . . . . 108 SER N . 53623 4 189 . 1 . 1 125 125 GLY H H 1 7.612279473 . . . . . . . . 109 GLY H . 53623 4 190 . 1 . 1 125 125 GLY N N 15 110.4270362 . . . . . . . . 109 GLY N . 53623 4 191 . 1 . 1 126 126 ILE H H 1 8.246351792 . . . . . . . . 110 ILE H . 53623 4 192 . 1 . 1 126 126 ILE N N 15 123.3589841 . . . . . . . . 110 ILE N . 53623 4 193 . 1 . 1 127 127 HIS H H 1 9.853229231 . . . . . . . . 111 HIS H . 53623 4 194 . 1 . 1 127 127 HIS N N 15 124.6002501 . . . . . . . . 111 HIS N . 53623 4 195 . 1 . 1 128 128 ILE H H 1 8.475667377 0 . . . . . . . 112 ILE H . 53623 4 196 . 1 . 1 128 128 ILE N N 15 115.8545523 0 . . . . . . . 112 ILE N . 53623 4 197 . 1 . 1 129 129 ILE H H 1 8.700288507 . . . . . . . . 113 ILE H . 53623 4 198 . 1 . 1 129 129 ILE N N 15 125.6860077 . . . . . . . . 113 ILE N . 53623 4 199 . 1 . 1 130 130 LEU H H 1 8.739255915 . . . . . . . . 114 LEU H . 53623 4 200 . 1 . 1 130 130 LEU N N 15 128.7908085 . . . . . . . . 114 LEU N . 53623 4 201 . 1 . 1 131 131 ARG H H 1 8.007709469 . . . . . . . . 115 ARG H . 53623 4 202 . 1 . 1 131 131 ARG N N 15 127.3603416 . . . . . . . . 115 ARG N . 53623 4 203 . 1 . 1 132 132 THR H H 1 8.989733806 . . . . . . . . 116 THR H . 53623 4 204 . 1 . 1 132 132 THR N N 15 120.9957445 . . . . . . . . 116 THR N . 53623 4 205 . 1 . 1 133 133 GLU H H 1 7.887297316 . . . . . . . . 117 GLU H . 53623 4 206 . 1 . 1 133 133 GLU N N 15 126.1249992 . . . . . . . . 117 GLU N . 53623 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 53623 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_50_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 50uM . . . 53623 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 . . 53623 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 8.535380042 . . . . . . . . 7 ALA H . 53623 5 2 . 1 . 1 23 23 ALA N N 15 122.5260483 . . . . . . . . 7 ALA N . 53623 5 3 . 1 . 1 24 24 ARG H H 1 7.630176541 . . . . . . . . 8 ARG H . 53623 5 4 . 1 . 1 24 24 ARG N N 15 115.4954712 . . . . . . . . 8 ARG N . 53623 5 5 . 1 . 1 25 25 VAL H H 1 7.789022128 . . . . . . . . 9 VAL H . 53623 5 6 . 1 . 1 25 25 VAL N N 15 113.8472546 . . . . . . . . 9 VAL N . 53623 5 7 . 1 . 1 26 26 ARG H H 1 8.128233727 . . . . . . . . 10 ARG H . 53623 5 8 . 1 . 1 26 26 ARG N N 15 120.7893205 . . . . . . . . 10 ARG N . 53623 5 9 . 1 . 1 27 27 CYS H H 1 7.163900478 . . . . . . . . 11 CYS H . 53623 5 10 . 1 . 1 27 27 CYS N N 15 117.5974776 . . . . . . . . 11 CYS N . 53623 5 11 . 1 . 1 28 28 SER H H 1 9.28564368 . . . . . . . . 12 SER H . 53623 5 12 . 1 . 1 28 28 SER N N 15 116.5344063 . . . . . . . . 12 SER N . 53623 5 13 . 1 . 1 29 29 HIS H H 1 9.729621946 . . . . . . . . 13 HIS H . 53623 5 14 . 1 . 1 29 29 HIS N N 15 120.0885235 . . . . . . . . 13 HIS N . 53623 5 15 . 1 . 1 30 30 LEU H H 1 8.849976752 . . . . . . . . 14 LEU H . 53623 5 16 . 1 . 1 30 30 LEU N N 15 125.2307512 . . . . . . . . 14 LEU N . 53623 5 17 . 1 . 1 31 31 LEU H H 1 8.002848504 . . . . . . . . 15 LEU H . 53623 5 18 . 1 . 1 31 31 LEU N N 15 127.3930477 . . . . . . . . 15 LEU N . 53623 5 19 . 1 . 1 32 32 VAL H H 1 9.45731468 . . . . . . . . 16 VAL H . 53623 5 20 . 1 . 1 32 32 VAL N N 15 128.2516781 . . . . . . . . 16 VAL N . 53623 5 21 . 1 . 1 33 33 LYS H H 1 9.060311309 . . . . . . . . 17 LYS H . 53623 5 22 . 1 . 1 33 33 LYS N N 15 125.5240547 . . . . . . . . 17 LYS N . 53623 5 23 . 1 . 1 34 34 HIS H H 1 8.317703709 . . . . . . . . 18 HIS H . 53623 5 24 . 1 . 1 34 34 HIS N N 15 114.1257245 . . . . . . . . 18 HIS N . 53623 5 25 . 1 . 1 35 35 SER H H 1 9.435692788 . . . . . . . . 19 SER H . 53623 5 26 . 1 . 1 35 35 SER N N 15 113.7384473 . . . . . . . . 19 SER N . 53623 5 27 . 1 . 1 36 36 GLN H H 1 9.128054354 . . . . . . . . 20 GLN H . 53623 5 28 . 1 . 1 36 36 GLN N N 15 120.4683155 . . . . . . . . 20 GLN N . 53623 5 29 . 1 . 1 37 37 SER H H 1 7.786819329 . . . . . . . . 21 SER H . 53623 5 30 . 1 . 1 37 37 SER N N 15 121.359143 . . . . . . . . 21 SER N . 53623 5 31 . 1 . 1 38 38 ARG H H 1 8.024925741 . . . . . . . . 22 ARG H . 53623 5 32 . 1 . 1 38 38 ARG N N 15 123.0729536 . . . . . . . . 22 ARG N . 53623 5 33 . 1 . 1 41 41 SER H H 1 9.119565218 . . . . . . . . 25 SER H . 53623 5 34 . 1 . 1 41 41 SER N N 15 121.45402 . . . . . . . . 25 SER N . 53623 5 35 . 1 . 1 42 42 SER H H 1 8.877457635 . . . . . . . . 26 SER H . 53623 5 36 . 1 . 1 42 42 SER N N 15 119.0042465 . . . . . . . . 26 SER N . 53623 5 37 . 1 . 1 43 43 TRP H H 1 8.407308005 . . . . . . . . 27 TRP H . 53623 5 38 . 1 . 1 43 43 TRP N N 15 121.8609617 . . . . . . . . 27 TRP N . 53623 5 39 . 1 . 1 44 44 ARG H H 1 6.974826337 . . . . . . . . 28 ARG H . 53623 5 40 . 1 . 1 44 44 ARG N N 15 117.8212234 . . . . . . . . 28 ARG N . 53623 5 41 . 1 . 1 45 45 GLN H H 1 6.808914817 . . . . . . . . 29 GLN H . 53623 5 42 . 1 . 1 45 45 GLN N N 15 118.406735 . . . . . . . . 29 GLN N . 53623 5 43 . 1 . 1 47 47 LYS H H 1 7.924988936 . . . . . . . . 31 LYS H . 53623 5 44 . 1 . 1 47 47 LYS N N 15 117.6861546 . . . . . . . . 31 LYS N . 53623 5 45 . 1 . 1 48 48 ILE H H 1 7.720475665 . . . . . . . . 32 ILE H . 53623 5 46 . 1 . 1 48 48 ILE N N 15 126.164709 . . . . . . . . 32 ILE N . 53623 5 47 . 1 . 1 49 49 THR H H 1 8.098542116 . . . . . . . . 33 THR H . 53623 5 48 . 1 . 1 49 49 THR N N 15 116.3840519 . . . . . . . . 33 THR N . 53623 5 49 . 1 . 1 50 50 ARG H H 1 7.508351528 . . . . . . . . 34 ARG H . 53623 5 50 . 1 . 1 50 50 ARG N N 15 123.8357074 . . . . . . . . 34 ARG N . 53623 5 51 . 1 . 1 51 51 THR H H 1 8.939370202 . . . . . . . . 35 THR H . 53623 5 52 . 1 . 1 51 51 THR N N 15 113.5274807 . . . . . . . . 35 THR N . 53623 5 53 . 1 . 1 52 52 LYS H H 1 8.781025416 . . . . . . . . 36 LYS H . 53623 5 54 . 1 . 1 52 52 LYS N N 15 122.3550993 . . . . . . . . 36 LYS N . 53623 5 55 . 1 . 1 53 53 GLU H H 1 8.481185695 . . . . . . . . 37 GLU H . 53623 5 56 . 1 . 1 53 53 GLU N N 15 118.3487179 . . . . . . . . 37 GLU N . 53623 5 57 . 1 . 1 54 54 GLU H H 1 7.871508845 . . . . . . . . 38 GLU H . 53623 5 58 . 1 . 1 54 54 GLU N N 15 121.7699171 . . . . . . . . 38 GLU N . 53623 5 59 . 1 . 1 55 55 ALA H H 1 8.566483525 . . . . . . . . 39 ALA H . 53623 5 60 . 1 . 1 55 55 ALA N N 15 121.9236764 . . . . . . . . 39 ALA N . 53623 5 61 . 1 . 1 56 56 LEU H H 1 8.320217369 . . . . . . . . 40 LEU H . 53623 5 62 . 1 . 1 56 56 LEU N N 15 119.5207601 . . . . . . . . 40 LEU N . 53623 5 63 . 1 . 1 57 57 GLU H H 1 7.601832335 . . . . . . . . 41 GLU H . 53623 5 64 . 1 . 1 57 57 GLU N N 15 119.257414 . . . . . . . . 41 GLU N . 53623 5 65 . 1 . 1 58 58 LEU H H 1 7.669953416 . . . . . . . . 42 LEU H . 53623 5 66 . 1 . 1 58 58 LEU N N 15 121.165476 . . . . . . . . 42 LEU N . 53623 5 67 . 1 . 1 59 59 ILE H H 1 7.918705026 . . . . . . . . 43 ILE H . 53623 5 68 . 1 . 1 59 59 ILE N N 15 119.7526242 . . . . . . . . 43 ILE N . 53623 5 69 . 1 . 1 60 60 ASN H H 1 8.64707471 . . . . . . . . 44 ASN H . 53623 5 70 . 1 . 1 60 60 ASN N N 15 118.8603738 . . . . . . . . 44 ASN N . 53623 5 71 . 1 . 1 61 61 GLY H H 1 7.882798513 . . . . . . . . 45 GLY H . 53623 5 72 . 1 . 1 61 61 GLY N N 15 110.1095389 . . . . . . . . 45 GLY N . 53623 5 73 . 1 . 1 62 62 TYR H H 1 8.012456273 . . . . . . . . 46 TYR H . 53623 5 74 . 1 . 1 62 62 TYR N N 15 122.6534907 . . . . . . . . 46 TYR N . 53623 5 75 . 1 . 1 63 63 ILE H H 1 8.554138261 . . . . . . . . 47 ILE H . 53623 5 76 . 1 . 1 63 63 ILE N N 15 118.8103542 . . . . . . . . 47 ILE N . 53623 5 77 . 1 . 1 64 64 GLN H H 1 7.706664922 . . . . . . . . 48 GLN H . 53623 5 78 . 1 . 1 64 64 GLN N N 15 117.4837711 . . . . . . . . 48 GLN N . 53623 5 79 . 1 . 1 65 65 LYS H H 1 7.969221301 . . . . . . . . 49 LYS H . 53623 5 80 . 1 . 1 65 65 LYS N N 15 120.160846 . . . . . . . . 49 LYS N . 53623 5 81 . 1 . 1 66 66 ILE H H 1 8.092822702 . . . . . . . . 50 ILE H . 53623 5 82 . 1 . 1 66 66 ILE N N 15 120.0434041 . . . . . . . . 50 ILE N . 53623 5 83 . 1 . 1 67 67 LYS H H 1 8.94978299 . . . . . . . . 51 LYS H . 53623 5 84 . 1 . 1 67 67 LYS N N 15 120.8959801 . . . . . . . . 51 LYS N . 53623 5 85 . 1 . 1 68 68 SER H H 1 8.067699212 . . . . . . . . 52 SER H . 53623 5 86 . 1 . 1 68 68 SER N N 15 111.5146314 . . . . . . . . 52 SER N . 53623 5 87 . 1 . 1 69 69 GLY H H 1 7.74172354 . . . . . . . . 53 GLY H . 53623 5 88 . 1 . 1 69 69 GLY N N 15 110.2519053 . . . . . . . . 53 GLY N . 53623 5 89 . 1 . 1 70 70 GLU H H 1 8.18430425 . . . . . . . . 54 GLU H . 53623 5 90 . 1 . 1 70 70 GLU N N 15 121.670384 . . . . . . . . 54 GLU N . 53623 5 91 . 1 . 1 71 71 GLU H H 1 7.300757569 . . . . . . . . 55 GLU H . 53623 5 92 . 1 . 1 71 71 GLU N N 15 114.3543077 . . . . . . . . 55 GLU N . 53623 5 93 . 1 . 1 72 72 ASP H H 1 8.268866656 . . . . . . . . 56 ASP H . 53623 5 94 . 1 . 1 72 72 ASP N N 15 118.5980101 . . . . . . . . 56 ASP N . 53623 5 95 . 1 . 1 73 73 PHE H H 1 9.01187009 . . . . . . . . 57 PHE H . 53623 5 96 . 1 . 1 73 73 PHE N N 15 122.2033913 . . . . . . . . 57 PHE N . 53623 5 97 . 1 . 1 74 74 GLU H H 1 8.889909998 . . . . . . . . 58 GLU H . 53623 5 98 . 1 . 1 74 74 GLU N N 15 116.6567138 . . . . . . . . 58 GLU N . 53623 5 99 . 1 . 1 75 75 SER H H 1 8.017939184 . . . . . . . . 59 SER H . 53623 5 100 . 1 . 1 75 75 SER N N 15 115.9843109 . . . . . . . . 59 SER N . 53623 5 101 . 1 . 1 76 76 LEU H H 1 7.638628571 . . . . . . . . 60 LEU H . 53623 5 102 . 1 . 1 76 76 LEU N N 15 120.8316124 . . . . . . . . 60 LEU N . 53623 5 103 . 1 . 1 77 77 ALA H H 1 8.721473216 . . . . . . . . 61 ALA H . 53623 5 104 . 1 . 1 77 77 ALA N N 15 122.5491998 . . . . . . . . 61 ALA N . 53623 5 105 . 1 . 1 78 78 SER H H 1 7.625930858 . . . . . . . . 62 SER H . 53623 5 106 . 1 . 1 78 78 SER N N 15 108.4596323 . . . . . . . . 62 SER N . 53623 5 107 . 1 . 1 79 79 GLN H H 1 6.788228251 . . . . . . . . 63 GLN H . 53623 5 108 . 1 . 1 79 79 GLN N N 15 115.0369921 . . . . . . . . 63 GLN N . 53623 5 109 . 1 . 1 80 80 PHE H H 1 8.054799656 . . . . . . . . 64 PHE H . 53623 5 110 . 1 . 1 80 80 PHE N N 15 112.5816676 . . . . . . . . 64 PHE N . 53623 5 111 . 1 . 1 81 81 SER H H 1 7.776233243 . . . . . . . . 65 SER H . 53623 5 112 . 1 . 1 81 81 SER N N 15 111.365821 . . . . . . . . 65 SER N . 53623 5 113 . 1 . 1 82 82 ASP H H 1 9.853195137 . . . . . . . . 66 ASP H . 53623 5 114 . 1 . 1 82 82 ASP N N 15 124.6537187 . . . . . . . . 66 ASP N . 53623 5 115 . 1 . 1 83 83 CYS H H 1 8.045530814 . . . . . . . . 67 CYS H . 53623 5 116 . 1 . 1 83 83 CYS N N 15 123.1654248 . . . . . . . . 67 CYS N . 53623 5 117 . 1 . 1 84 84 SER H H 1 8.782519957 . . . . . . . . 68 SER H . 53623 5 118 . 1 . 1 84 84 SER N N 15 127.3294713 . . . . . . . . 68 SER N . 53623 5 119 . 1 . 1 85 85 SER H H 1 9.781182489 . . . . . . . . 69 SER H . 53623 5 120 . 1 . 1 85 85 SER N N 15 123.4794973 . . . . . . . . 69 SER N . 53623 5 121 . 1 . 1 86 86 ALA H H 1 8.485483477 . . . . . . . . 70 ALA H . 53623 5 122 . 1 . 1 86 86 ALA N N 15 132.1837524 . . . . . . . . 70 ALA N . 53623 5 123 . 1 . 1 87 87 LYS H H 1 6.964980752 . . . . . . . . 71 LYS H . 53623 5 124 . 1 . 1 87 87 LYS N N 15 113.8078379 . . . . . . . . 71 LYS N . 53623 5 125 . 1 . 1 88 88 ALA H H 1 7.670472186 . . . . . . . . 72 ALA H . 53623 5 126 . 1 . 1 88 88 ALA N N 15 124.2983089 . . . . . . . . 72 ALA N . 53623 5 127 . 1 . 1 89 89 ARG H H 1 7.995398361 . . . . . . . . 73 ARG H . 53623 5 128 . 1 . 1 89 89 ARG N N 15 115.1976841 . . . . . . . . 73 ARG N . 53623 5 129 . 1 . 1 91 91 ASP H H 1 7.087405372 . . . . . . . . 75 ASP H . 53623 5 130 . 1 . 1 91 91 ASP N N 15 118.6448603 . . . . . . . . 75 ASP N . 53623 5 131 . 1 . 1 92 92 LEU H H 1 8.737516201 . . . . . . . . 76 LEU H . 53623 5 132 . 1 . 1 92 92 LEU N N 15 125.5563352 . . . . . . . . 76 LEU N . 53623 5 133 . 1 . 1 93 93 GLY H H 1 8.230121842 . . . . . . . . 77 GLY H . 53623 5 134 . 1 . 1 93 93 GLY N N 15 108.8818611 . . . . . . . . 77 GLY N . 53623 5 135 . 1 . 1 94 94 ALA H H 1 8.040307452 . . . . . . . . 78 ALA H . 53623 5 136 . 1 . 1 94 94 ALA N N 15 119.1917567 . . . . . . . . 78 ALA N . 53623 5 137 . 1 . 1 95 95 PHE H H 1 8.849792009 . . . . . . . . 79 PHE H . 53623 5 138 . 1 . 1 95 95 PHE N N 15 117.7401583 . . . . . . . . 79 PHE N . 53623 5 139 . 1 . 1 96 96 SER H H 1 8.403283386 . . . . . . . . 80 SER H . 53623 5 140 . 1 . 1 96 96 SER N N 15 113.8317001 . . . . . . . . 80 SER N . 53623 5 141 . 1 . 1 97 97 ARG H H 1 8.839011306 . . . . . . . . 81 ARG H . 53623 5 142 . 1 . 1 97 97 ARG N N 15 121.3798922 . . . . . . . . 81 ARG N . 53623 5 143 . 1 . 1 99 99 GLN H H 1 7.786392761 . . . . . . . . 83 GLN H . 53623 5 144 . 1 . 1 99 99 GLN N N 15 118.9503923 . . . . . . . . 83 GLN N . 53623 5 145 . 1 . 1 100 100 MET H H 1 9.033679731 . . . . . . . . 84 MET H . 53623 5 146 . 1 . 1 100 100 MET N N 15 118.2192821 . . . . . . . . 84 MET N . 53623 5 147 . 1 . 1 101 101 GLN H H 1 8.407040903 . . . . . . . . 85 GLN H . 53623 5 148 . 1 . 1 101 101 GLN N N 15 118.4266953 . . . . . . . . 85 GLN N . 53623 5 149 . 1 . 1 104 104 PHE H H 1 6.892810395 . . . . . . . . 88 PHE H . 53623 5 150 . 1 . 1 104 104 PHE N N 15 116.3673682 . . . . . . . . 88 PHE N . 53623 5 151 . 1 . 1 105 105 GLU H H 1 8.661856921 . . . . . . . . 89 GLU H . 53623 5 152 . 1 . 1 105 105 GLU N N 15 123.0924244 . . . . . . . . 89 GLU N . 53623 5 153 . 1 . 1 106 106 ASP H H 1 9.08150801 . . . . . . . . 90 ASP H . 53623 5 154 . 1 . 1 106 106 ASP N N 15 118.8094475 . . . . . . . . 90 ASP N . 53623 5 155 . 1 . 1 107 107 ALA H H 1 7.058860265 . . . . . . . . 91 ALA H . 53623 5 156 . 1 . 1 107 107 ALA N N 15 118.9934802 . . . . . . . . 91 ALA N . 53623 5 157 . 1 . 1 108 108 SER H H 1 7.850050866 . . . . . . . . 92 SER H . 53623 5 158 . 1 . 1 108 108 SER N N 15 113.8257253 . . . . . . . . 92 SER N . 53623 5 159 . 1 . 1 109 109 PHE H H 1 8.181071428 . . . . . . . . 93 PHE H . 53623 5 160 . 1 . 1 109 109 PHE N N 15 115.1404583 . . . . . . . . 93 PHE N . 53623 5 161 . 1 . 1 110 110 ALA H H 1 6.902351719 . . . . . . . . 94 ALA H . 53623 5 162 . 1 . 1 110 110 ALA N N 15 119.0023444 . . . . . . . . 94 ALA N . 53623 5 163 . 1 . 1 111 111 LEU H H 1 6.863694636 . . . . . . . . 95 LEU H . 53623 5 164 . 1 . 1 111 111 LEU N N 15 120.0676993 . . . . . . . . 95 LEU N . 53623 5 165 . 1 . 1 112 112 ARG H H 1 8.795713075 . . . . . . . . 96 ARG H . 53623 5 166 . 1 . 1 112 112 ARG N N 15 122.0811535 . . . . . . . . 96 ARG N . 53623 5 167 . 1 . 1 113 113 THR H H 1 8.411058966 . . . . . . . . 97 THR H . 53623 5 168 . 1 . 1 113 113 THR N N 15 116.9525918 . . . . . . . . 97 THR N . 53623 5 169 . 1 . 1 114 114 GLY H H 1 8.864663857 . . . . . . . . 98 GLY H . 53623 5 170 . 1 . 1 114 114 GLY N N 15 115.5630131 . . . . . . . . 98 GLY N . 53623 5 171 . 1 . 1 115 115 GLU H H 1 8.087977997 . . . . . . . . 99 GLU H . 53623 5 172 . 1 . 1 115 115 GLU N N 15 122.1378337 . . . . . . . . 99 GLU N . 53623 5 173 . 1 . 1 116 116 MET H H 1 8.162827411 . . . . . . . . 100 MET H . 53623 5 174 . 1 . 1 116 116 MET N N 15 123.0886798 . . . . . . . . 100 MET N . 53623 5 175 . 1 . 1 117 117 SER H H 1 9.626474311 . . . . . . . . 101 SER H . 53623 5 176 . 1 . 1 117 117 SER N N 15 123.5953024 . . . . . . . . 101 SER N . 53623 5 177 . 1 . 1 118 118 GLY H H 1 7.703564589 0 . . . . . . . 102 GLY H . 53623 5 178 . 1 . 1 118 118 GLY N N 15 103.1311817 . . . . . . . . 102 GLY N . 53623 5 179 . 1 . 1 120 120 VAL H H 1 9.149404931 . . . . . . . . 104 VAL H . 53623 5 180 . 1 . 1 120 120 VAL N N 15 127.4039286 . . . . . . . . 104 VAL N . 53623 5 181 . 1 . 1 121 121 PHE H H 1 9.03587197 . . . . . . . . 105 PHE H . 53623 5 182 . 1 . 1 121 121 PHE N N 15 127.8786722 . . . . . . . . 105 PHE N . 53623 5 183 . 1 . 1 122 122 THR H H 1 8.988355064 . . . . . . . . 106 THR H . 53623 5 184 . 1 . 1 122 122 THR N N 15 112.7542987 . . . . . . . . 106 THR N . 53623 5 185 . 1 . 1 123 123 ASP H H 1 8.927385304 . . . . . . . . 107 ASP H . 53623 5 186 . 1 . 1 123 123 ASP N N 15 117.7009478 . . . . . . . . 107 ASP N . 53623 5 187 . 1 . 1 124 124 SER H H 1 9.026424706 . . . . . . . . 108 SER H . 53623 5 188 . 1 . 1 124 124 SER N N 15 114.8620611 . . . . . . . . 108 SER N . 53623 5 189 . 1 . 1 125 125 GLY H H 1 7.612808989 . . . . . . . . 109 GLY H . 53623 5 190 . 1 . 1 125 125 GLY N N 15 110.4207812 . . . . . . . . 109 GLY N . 53623 5 191 . 1 . 1 126 126 ILE H H 1 8.249385644 . . . . . . . . 110 ILE H . 53623 5 192 . 1 . 1 126 126 ILE N N 15 123.3503549 . . . . . . . . 110 ILE N . 53623 5 193 . 1 . 1 127 127 HIS H H 1 9.853195137 . . . . . . . . 111 HIS H . 53623 5 194 . 1 . 1 127 127 HIS N N 15 124.6537187 . . . . . . . . 111 HIS N . 53623 5 195 . 1 . 1 128 128 ILE H H 1 8.476345097 . . . . . . . . 112 ILE H . 53623 5 196 . 1 . 1 128 128 ILE N N 15 115.8237378 . . . . . . . . 112 ILE N . 53623 5 197 . 1 . 1 129 129 ILE H H 1 8.737516201 . . . . . . . . 113 ILE H . 53623 5 198 . 1 . 1 129 129 ILE N N 15 125.5563352 . . . . . . . . 113 ILE N . 53623 5 199 . 1 . 1 130 130 LEU H H 1 8.742324842 . . . . . . . . 114 LEU H . 53623 5 200 . 1 . 1 130 130 LEU N N 15 128.7731219 . . . . . . . . 114 LEU N . 53623 5 201 . 1 . 1 131 131 ARG H H 1 8.002848504 . . . . . . . . 115 ARG H . 53623 5 202 . 1 . 1 131 131 ARG N N 15 127.3930477 . . . . . . . . 115 ARG N . 53623 5 203 . 1 . 1 132 132 THR H H 1 8.99537824 . . . . . . . . 116 THR H . 53623 5 204 . 1 . 1 132 132 THR N N 15 120.9630328 . . . . . . . . 116 THR N . 53623 5 205 . 1 . 1 133 133 GLU H H 1 7.888329516 . . . . . . . . 117 GLU H . 53623 5 206 . 1 . 1 133 133 GLU N N 15 126.1299993 . . . . . . . . 117 GLU N . 53623 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 53623 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_150_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 150uM . . . 53623 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 . . 53623 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 8.534681218 . . . . . . . . 7 ALA H . 53623 6 2 . 1 . 1 23 23 ALA N N 15 122.510105 . . . . . . . . 7 ALA N . 53623 6 3 . 1 . 1 24 24 ARG H H 1 7.632161791 . . . . . . . . 8 ARG H . 53623 6 4 . 1 . 1 24 24 ARG N N 15 115.4877583 . . . . . . . . 8 ARG N . 53623 6 5 . 1 . 1 25 25 VAL H H 1 7.789252578 . . . . . . . . 9 VAL H . 53623 6 6 . 1 . 1 25 25 VAL N N 15 113.834733 . . . . . . . . 9 VAL N . 53623 6 7 . 1 . 1 26 26 ARG H H 1 8.129381938 . . . . . . . . 10 ARG H . 53623 6 8 . 1 . 1 26 26 ARG N N 15 120.8010164 . . . . . . . . 10 ARG N . 53623 6 9 . 1 . 1 27 27 CYS H H 1 7.157633081 . . . . . . . . 11 CYS H . 53623 6 10 . 1 . 1 27 27 CYS N N 15 117.5897198 . . . . . . . . 11 CYS N . 53623 6 11 . 1 . 1 28 28 SER H H 1 9.284470609 . . . . . . . . 12 SER H . 53623 6 12 . 1 . 1 28 28 SER N N 15 116.5365411 . . . . . . . . 12 SER N . 53623 6 13 . 1 . 1 29 29 HIS H H 1 9.730294641 . . . . . . . . 13 HIS H . 53623 6 14 . 1 . 1 29 29 HIS N N 15 120.061598 . . . . . . . . 13 HIS N . 53623 6 15 . 1 . 1 30 30 LEU H H 1 8.850214222 . . . . . . . . 14 LEU H . 53623 6 16 . 1 . 1 30 30 LEU N N 15 125.2020647 . . . . . . . . 14 LEU N . 53623 6 17 . 1 . 1 31 31 LEU H H 1 8.003638197 . . . . . . . . 15 LEU H . 53623 6 18 . 1 . 1 31 31 LEU N N 15 127.3748492 . . . . . . . . 15 LEU N . 53623 6 19 . 1 . 1 32 32 VAL H H 1 9.459470899 . . . . . . . . 16 VAL H . 53623 6 20 . 1 . 1 32 32 VAL N N 15 128.2325924 . . . . . . . . 16 VAL N . 53623 6 21 . 1 . 1 33 33 LYS H H 1 9.057782326 . . . . . . . . 17 LYS H . 53623 6 22 . 1 . 1 33 33 LYS N N 15 125.5451848 . . . . . . . . 17 LYS N . 53623 6 23 . 1 . 1 34 34 HIS H H 1 8.314455911 . . . . . . . . 18 HIS H . 53623 6 24 . 1 . 1 34 34 HIS N N 15 114.1120093 . . . . . . . . 18 HIS N . 53623 6 25 . 1 . 1 35 35 SER H H 1 9.434945445 . . . . . . . . 19 SER H . 53623 6 26 . 1 . 1 35 35 SER N N 15 113.7630421 . . . . . . . . 19 SER N . 53623 6 27 . 1 . 1 36 36 GLN H H 1 9.129651879 . . . . . . . . 20 GLN H . 53623 6 28 . 1 . 1 36 36 GLN N N 15 120.4714525 . . . . . . . . 20 GLN N . 53623 6 29 . 1 . 1 37 37 SER H H 1 7.785837216 . . . . . . . . 21 SER H . 53623 6 30 . 1 . 1 37 37 SER N N 15 121.3430525 . . . . . . . . 21 SER N . 53623 6 31 . 1 . 1 38 38 ARG H H 1 8.030573163 . . . . . . . . 22 ARG H . 53623 6 32 . 1 . 1 38 38 ARG N N 15 123.1003885 . . . . . . . . 22 ARG N . 53623 6 33 . 1 . 1 41 41 SER H H 1 9.120740291 . . . . . . . . 25 SER H . 53623 6 34 . 1 . 1 41 41 SER N N 15 121.4573071 . . . . . . . . 25 SER N . 53623 6 35 . 1 . 1 42 42 SER H H 1 8.878757816 . . . . . . . . 26 SER H . 53623 6 36 . 1 . 1 42 42 SER N N 15 119.0009491 . . . . . . . . 26 SER N . 53623 6 37 . 1 . 1 43 43 TRP H H 1 8.40430556 . . . . . . . . 27 TRP H . 53623 6 38 . 1 . 1 43 43 TRP N N 15 121.9298987 . . . . . . . . 27 TRP N . 53623 6 39 . 1 . 1 44 44 ARG H H 1 6.973655181 . . . . . . . . 28 ARG H . 53623 6 40 . 1 . 1 44 44 ARG N N 15 117.8194486 . . . . . . . . 28 ARG N . 53623 6 41 . 1 . 1 45 45 GLN H H 1 6.807215902 . . . . . . . . 29 GLN H . 53623 6 42 . 1 . 1 45 45 GLN N N 15 118.4447842 . . . . . . . . 29 GLN N . 53623 6 43 . 1 . 1 47 47 LYS H H 1 7.921020045 . . . . . . . . 31 LYS H . 53623 6 44 . 1 . 1 47 47 LYS N N 15 117.6775653 . . . . . . . . 31 LYS N . 53623 6 45 . 1 . 1 48 48 ILE H H 1 7.721774894 . . . . . . . . 32 ILE H . 53623 6 46 . 1 . 1 48 48 ILE N N 15 126.1502958 . . . . . . . . 32 ILE N . 53623 6 47 . 1 . 1 49 49 THR H H 1 8.094134757 . . . . . . . . 33 THR H . 53623 6 48 . 1 . 1 49 49 THR N N 15 116.3975629 . . . . . . . . 33 THR N . 53623 6 49 . 1 . 1 50 50 ARG H H 1 7.507436463 . . . . . . . . 34 ARG H . 53623 6 50 . 1 . 1 50 50 ARG N N 15 123.8274142 . . . . . . . . 34 ARG N . 53623 6 51 . 1 . 1 51 51 THR H H 1 8.939767533 . . . . . . . . 35 THR H . 53623 6 52 . 1 . 1 51 51 THR N N 15 113.5117706 . . . . . . . . 35 THR N . 53623 6 53 . 1 . 1 52 52 LYS H H 1 8.783455725 . . . . . . . . 36 LYS H . 53623 6 54 . 1 . 1 52 52 LYS N N 15 122.3455139 . . . . . . . . 36 LYS N . 53623 6 55 . 1 . 1 53 53 GLU H H 1 8.481712949 . . . . . . . . 37 GLU H . 53623 6 56 . 1 . 1 53 53 GLU N N 15 118.3488216 . . . . . . . . 37 GLU N . 53623 6 57 . 1 . 1 54 54 GLU H H 1 7.870475967 . . . . . . . . 38 GLU H . 53623 6 58 . 1 . 1 54 54 GLU N N 15 121.7783514 . . . . . . . . 38 GLU N . 53623 6 59 . 1 . 1 55 55 ALA H H 1 8.567097237 . . . . . . . . 39 ALA H . 53623 6 60 . 1 . 1 55 55 ALA N N 15 121.9377359 . . . . . . . . 39 ALA N . 53623 6 61 . 1 . 1 56 56 LEU H H 1 8.317379248 . . . . . . . . 40 LEU H . 53623 6 62 . 1 . 1 56 56 LEU N N 15 119.5147301 . . . . . . . . 40 LEU N . 53623 6 63 . 1 . 1 57 57 GLU H H 1 7.602119646 . . . . . . . . 41 GLU H . 53623 6 64 . 1 . 1 57 57 GLU N N 15 119.2526871 . . . . . . . . 41 GLU N . 53623 6 65 . 1 . 1 58 58 LEU H H 1 7.67117945 . . . . . . . . 42 LEU H . 53623 6 66 . 1 . 1 58 58 LEU N N 15 121.164362 . . . . . . . . 42 LEU N . 53623 6 67 . 1 . 1 59 59 ILE H H 1 7.920773146 . . . . . . . . 43 ILE H . 53623 6 68 . 1 . 1 59 59 ILE N N 15 119.6942605 . . . . . . . . 43 ILE N . 53623 6 69 . 1 . 1 60 60 ASN H H 1 8.647166191 . . . . . . . . 44 ASN H . 53623 6 70 . 1 . 1 60 60 ASN N N 15 118.8626977 . . . . . . . . 44 ASN N . 53623 6 71 . 1 . 1 61 61 GLY H H 1 7.88383457 . . . . . . . . 45 GLY H . 53623 6 72 . 1 . 1 61 61 GLY N N 15 110.1088602 . . . . . . . . 45 GLY N . 53623 6 73 . 1 . 1 62 62 TYR H H 1 8.013173557 . . . . . . . . 46 TYR H . 53623 6 74 . 1 . 1 62 62 TYR N N 15 122.6652262 . . . . . . . . 46 TYR N . 53623 6 75 . 1 . 1 63 63 ILE H H 1 8.554260793 . . . . . . . . 47 ILE H . 53623 6 76 . 1 . 1 63 63 ILE N N 15 118.8110329 . . . . . . . . 47 ILE N . 53623 6 77 . 1 . 1 64 64 GLN H H 1 7.706479078 . . . . . . . . 48 GLN H . 53623 6 78 . 1 . 1 64 64 GLN N N 15 117.4886809 . . . . . . . . 48 GLN N . 53623 6 79 . 1 . 1 65 65 LYS H H 1 7.968491136 . . . . . . . . 49 LYS H . 53623 6 80 . 1 . 1 65 65 LYS N N 15 120.168803 . . . . . . . . 49 LYS N . 53623 6 81 . 1 . 1 66 66 ILE H H 1 8.092163602 . . . . . . . . 50 ILE H . 53623 6 82 . 1 . 1 66 66 ILE N N 15 120.035102 . . . . . . . . 50 ILE N . 53623 6 83 . 1 . 1 67 67 LYS H H 1 8.949119579 . . . . . . . . 51 LYS H . 53623 6 84 . 1 . 1 67 67 LYS N N 15 120.8807532 . . . . . . . . 51 LYS N . 53623 6 85 . 1 . 1 68 68 SER H H 1 8.067469279 . . . . . . . . 52 SER H . 53623 6 86 . 1 . 1 68 68 SER N N 15 111.4991341 . . . . . . . . 52 SER N . 53623 6 87 . 1 . 1 69 69 GLY H H 1 7.743960523 . . . . . . . . 53 GLY H . 53623 6 88 . 1 . 1 69 69 GLY N N 15 110.244599 . . . . . . . . 53 GLY N . 53623 6 89 . 1 . 1 70 70 GLU H H 1 8.183274305 . . . . . . . . 54 GLU H . 53623 6 90 . 1 . 1 70 70 GLU N N 15 121.6855126 . . . . . . . . 54 GLU N . 53623 6 91 . 1 . 1 71 71 GLU H H 1 7.302038243 . . . . . . . . 55 GLU H . 53623 6 92 . 1 . 1 71 71 GLU N N 15 114.3526271 . . . . . . . . 55 GLU N . 53623 6 93 . 1 . 1 72 72 ASP H H 1 8.270440027 . . . . . . . . 56 ASP H . 53623 6 94 . 1 . 1 72 72 ASP N N 15 118.6014393 . . . . . . . . 56 ASP N . 53623 6 95 . 1 . 1 73 73 PHE H H 1 9.0130634 . . . . . . . . 57 PHE H . 53623 6 96 . 1 . 1 73 73 PHE N N 15 122.2333688 . . . . . . . . 57 PHE N . 53623 6 97 . 1 . 1 74 74 GLU H H 1 8.89014383 . . . . . . . . 58 GLU H . 53623 6 98 . 1 . 1 74 74 GLU N N 15 116.6638125 . . . . . . . . 58 GLU N . 53623 6 99 . 1 . 1 75 75 SER H H 1 8.019231937 . . . . . . . . 59 SER H . 53623 6 100 . 1 . 1 75 75 SER N N 15 115.9855347 . . . . . . . . 59 SER N . 53623 6 101 . 1 . 1 76 76 LEU H H 1 7.641581768 . . . . . . . . 60 LEU H . 53623 6 102 . 1 . 1 76 76 LEU N N 15 120.7824924 . . . . . . . . 60 LEU N . 53623 6 103 . 1 . 1 77 77 ALA H H 1 8.722841695 . . . . . . . . 61 ALA H . 53623 6 104 . 1 . 1 77 77 ALA N N 15 122.5449596 . . . . . . . . 61 ALA N . 53623 6 105 . 1 . 1 78 78 SER H H 1 7.626243415 . . . . . . . . 62 SER H . 53623 6 106 . 1 . 1 78 78 SER N N 15 108.4597306 . . . . . . . . 62 SER N . 53623 6 107 . 1 . 1 79 79 GLN H H 1 6.784137351 . . . . . . . . 63 GLN H . 53623 6 108 . 1 . 1 79 79 GLN N N 15 115.0546849 . . . . . . . . 63 GLN N . 53623 6 109 . 1 . 1 80 80 PHE H H 1 8.059673137 . . . . . . . . 64 PHE H . 53623 6 110 . 1 . 1 80 80 PHE N N 15 112.5778377 . . . . . . . . 64 PHE N . 53623 6 111 . 1 . 1 81 81 SER H H 1 7.776530577 . . . . . . . . 65 SER H . 53623 6 112 . 1 . 1 81 81 SER N N 15 111.3825138 . . . . . . . . 65 SER N . 53623 6 113 . 1 . 1 82 82 ASP H H 1 9.854624207 . . . . . . . . 66 ASP H . 53623 6 114 . 1 . 1 82 82 ASP N N 15 124.6482482 . . . . . . . . 66 ASP N . 53623 6 115 . 1 . 1 83 83 CYS H H 1 8.030573163 . . . . . . . . 67 CYS H . 53623 6 116 . 1 . 1 83 83 CYS N N 15 123.1003885 . . . . . . . . 67 CYS N . 53623 6 117 . 1 . 1 84 84 SER H H 1 8.778665155 . . . . . . . . 68 SER H . 53623 6 118 . 1 . 1 84 84 SER N N 15 127.2740919 . . . . . . . . 68 SER N . 53623 6 119 . 1 . 1 85 85 SER H H 1 9.780657075 . . . . . . . . 69 SER H . 53623 6 120 . 1 . 1 85 85 SER N N 15 123.4816384 . . . . . . . . 69 SER N . 53623 6 121 . 1 . 1 86 86 ALA H H 1 8.486686021 . . . . . . . . 70 ALA H . 53623 6 122 . 1 . 1 86 86 ALA N N 15 132.1918661 . . . . . . . . 70 ALA N . 53623 6 123 . 1 . 1 87 87 LYS H H 1 6.966672132 . . . . . . . . 71 LYS H . 53623 6 124 . 1 . 1 87 87 LYS N N 15 113.8114654 . . . . . . . . 71 LYS N . 53623 6 125 . 1 . 1 88 88 ALA H H 1 7.669784363 . . . . . . . . 72 ALA H . 53623 6 126 . 1 . 1 88 88 ALA N N 15 124.2910322 . . . . . . . . 72 ALA N . 53623 6 127 . 1 . 1 89 89 ARG H H 1 7.996735538 . . . . . . . . 73 ARG H . 53623 6 128 . 1 . 1 89 89 ARG N N 15 115.2071133 . . . . . . . . 73 ARG N . 53623 6 129 . 1 . 1 91 91 ASP H H 1 7.089499948 . . . . . . . . 75 ASP H . 53623 6 130 . 1 . 1 91 91 ASP N N 15 118.6490981 . . . . . . . . 75 ASP N . 53623 6 131 . 1 . 1 92 92 LEU H H 1 8.731433918 . . . . . . . . 76 LEU H . 53623 6 132 . 1 . 1 92 92 LEU N N 15 125.6103918 . . . . . . . . 76 LEU N . 53623 6 133 . 1 . 1 93 93 GLY H H 1 8.230250925 . . . . . . . . 77 GLY H . 53623 6 134 . 1 . 1 93 93 GLY N N 15 108.8711216 . . . . . . . . 77 GLY N . 53623 6 135 . 1 . 1 94 94 ALA H H 1 8.039786374 . . . . . . . . 78 ALA H . 53623 6 136 . 1 . 1 94 94 ALA N N 15 119.1926666 . . . . . . . . 78 ALA N . 53623 6 137 . 1 . 1 95 95 PHE H H 1 8.8509344 . . . . . . . . 79 PHE H . 53623 6 138 . 1 . 1 95 95 PHE N N 15 117.7280653 . . . . . . . . 79 PHE N . 53623 6 139 . 1 . 1 96 96 SER H H 1 8.399693094 . . . . . . . . 80 SER H . 53623 6 140 . 1 . 1 96 96 SER N N 15 113.8256528 . . . . . . . . 80 SER N . 53623 6 141 . 1 . 1 97 97 ARG H H 1 8.839640285 . . . . . . . . 81 ARG H . 53623 6 142 . 1 . 1 97 97 ARG N N 15 121.3906919 . . . . . . . . 81 ARG N . 53623 6 143 . 1 . 1 99 99 GLN H H 1 7.784859923 . . . . . . . . 83 GLN H . 53623 6 144 . 1 . 1 99 99 GLN N N 15 118.9574251 . . . . . . . . 83 GLN N . 53623 6 145 . 1 . 1 100 100 MET H H 1 9.034840817 . . . . . . . . 84 MET H . 53623 6 146 . 1 . 1 100 100 MET N N 15 118.1917191 . . . . . . . . 84 MET N . 53623 6 147 . 1 . 1 101 101 GLN H H 1 8.406858158 . . . . . . . . 85 GLN H . 53623 6 148 . 1 . 1 101 101 GLN N N 15 118.4349597 . . . . . . . . 85 GLN N . 53623 6 149 . 1 . 1 104 104 PHE H H 1 6.893554345 . . . . . . . . 88 PHE H . 53623 6 150 . 1 . 1 104 104 PHE N N 15 116.3572589 . . . . . . . . 88 PHE N . 53623 6 151 . 1 . 1 105 105 GLU H H 1 8.660910596 . . . . . . . . 89 GLU H . 53623 6 152 . 1 . 1 105 105 GLU N N 15 123.0895064 . . . . . . . . 89 GLU N . 53623 6 153 . 1 . 1 106 106 ASP H H 1 9.080321775 . . . . . . . . 90 ASP H . 53623 6 154 . 1 . 1 106 106 ASP N N 15 118.8292565 . . . . . . . . 90 ASP N . 53623 6 155 . 1 . 1 107 107 ALA H H 1 7.058520531 . . . . . . . . 91 ALA H . 53623 6 156 . 1 . 1 107 107 ALA N N 15 118.9883235 . . . . . . . . 91 ALA N . 53623 6 157 . 1 . 1 108 108 SER H H 1 7.848972219 . . . . . . . . 92 SER H . 53623 6 158 . 1 . 1 108 108 SER N N 15 113.8246285 . . . . . . . . 92 SER N . 53623 6 159 . 1 . 1 109 109 PHE H H 1 8.177779165 . . . . . . . . 93 PHE H . 53623 6 160 . 1 . 1 109 109 PHE N N 15 115.140169 . . . . . . . . 93 PHE N . 53623 6 161 . 1 . 1 110 110 ALA H H 1 6.902508352 . . . . . . . . 94 ALA H . 53623 6 162 . 1 . 1 110 110 ALA N N 15 118.9926787 . . . . . . . . 94 ALA N . 53623 6 163 . 1 . 1 111 111 LEU H H 1 6.861786145 . . . . . . . . 95 LEU H . 53623 6 164 . 1 . 1 111 111 LEU N N 15 120.0566951 . . . . . . . . 95 LEU N . 53623 6 165 . 1 . 1 112 112 ARG H H 1 8.790868992 . . . . . . . . 96 ARG H . 53623 6 166 . 1 . 1 112 112 ARG N N 15 122.0589536 . . . . . . . . 96 ARG N . 53623 6 167 . 1 . 1 113 113 THR H H 1 8.41156345 . . . . . . . . 97 THR H . 53623 6 168 . 1 . 1 113 113 THR N N 15 116.973445 . . . . . . . . 97 THR N . 53623 6 169 . 1 . 1 114 114 GLY H H 1 8.865197514 . . . . . . . . 98 GLY H . 53623 6 170 . 1 . 1 114 114 GLY N N 15 115.5865834 . . . . . . . . 98 GLY N . 53623 6 171 . 1 . 1 115 115 GLU H H 1 8.086634327 . . . . . . . . 99 GLU H . 53623 6 172 . 1 . 1 115 115 GLU N N 15 122.1334566 . . . . . . . . 99 GLU N . 53623 6 173 . 1 . 1 116 116 MET H H 1 8.161247067 . . . . . . . . 100 MET H . 53623 6 174 . 1 . 1 116 116 MET N N 15 123.0759788 . . . . . . . . 100 MET N . 53623 6 175 . 1 . 1 117 117 SER H H 1 9.626345349 . . . . . . . . 101 SER H . 53623 6 176 . 1 . 1 117 117 SER N N 15 123.5811979 . . . . . . . . 101 SER N . 53623 6 177 . 1 . 1 118 118 GLY H H 1 7.704648048 0 . . . . . . . 102 GLY H . 53623 6 178 . 1 . 1 118 118 GLY N N 15 103.1138916 . . . . . . . . 102 GLY N . 53623 6 179 . 1 . 1 120 120 VAL H H 1 9.155339466 . . . . . . . . 104 VAL H . 53623 6 180 . 1 . 1 120 120 VAL N N 15 127.3771481 . . . . . . . . 104 VAL N . 53623 6 181 . 1 . 1 121 121 PHE H H 1 9.035382889 . . . . . . . . 105 PHE H . 53623 6 182 . 1 . 1 121 121 PHE N N 15 127.8744546 . . . . . . . . 105 PHE N . 53623 6 183 . 1 . 1 122 122 THR H H 1 8.989389845 . . . . . . . . 106 THR H . 53623 6 184 . 1 . 1 122 122 THR N N 15 112.7821983 . . . . . . . . 106 THR N . 53623 6 185 . 1 . 1 123 123 ASP H H 1 8.923249308 . . . . . . . . 107 ASP H . 53623 6 186 . 1 . 1 123 123 ASP N N 15 117.6750567 . . . . . . . . 107 ASP N . 53623 6 187 . 1 . 1 124 124 SER H H 1 9.022241335 . . . . . . . . 108 SER H . 53623 6 188 . 1 . 1 124 124 SER N N 15 114.8519801 . . . . . . . . 108 SER N . 53623 6 189 . 1 . 1 125 125 GLY H H 1 7.611799239 . . . . . . . . 109 GLY H . 53623 6 190 . 1 . 1 125 125 GLY N N 15 110.4188717 . . . . . . . . 109 GLY N . 53623 6 191 . 1 . 1 126 126 ILE H H 1 8.248037554 . . . . . . . . 110 ILE H . 53623 6 192 . 1 . 1 126 126 ILE N N 15 123.3428704 . . . . . . . . 110 ILE N . 53623 6 193 . 1 . 1 127 127 HIS H H 1 9.854624207 . . . . . . . . 111 HIS H . 53623 6 194 . 1 . 1 127 127 HIS N N 15 124.6482482 . . . . . . . . 111 HIS N . 53623 6 195 . 1 . 1 128 128 ILE H H 1 8.4726764 . . . . . . . . 112 ILE H . 53623 6 196 . 1 . 1 128 128 ILE N N 15 115.8074533 . . . . . . . . 112 ILE N . 53623 6 197 . 1 . 1 129 129 ILE H H 1 8.731433918 . . . . . . . . 113 ILE H . 53623 6 198 . 1 . 1 129 129 ILE N N 15 125.6103918 . . . . . . . . 113 ILE N . 53623 6 199 . 1 . 1 130 130 LEU H H 1 8.739515589 . . . . . . . . 114 LEU H . 53623 6 200 . 1 . 1 130 130 LEU N N 15 128.7950533 . . . . . . . . 114 LEU N . 53623 6 201 . 1 . 1 131 131 ARG H H 1 8.003638197 . . . . . . . . 115 ARG H . 53623 6 202 . 1 . 1 131 131 ARG N N 15 127.3748492 . . . . . . . . 115 ARG N . 53623 6 203 . 1 . 1 132 132 THR H H 1 8.989093005 . . . . . . . . 116 THR H . 53623 6 204 . 1 . 1 132 132 THR N N 15 120.9396049 . . . . . . . . 116 THR N . 53623 6 205 . 1 . 1 133 133 GLU H H 1 7.890126945 . . . . . . . . 117 GLU H . 53623 6 206 . 1 . 1 133 133 GLU N N 15 126.1117327 . . . . . . . . 117 GLU N . 53623 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 53623 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_300_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 300uM . . . 53623 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 . . 53623 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 8.535662247 . . . . . . . . 7 ALA H . 53623 7 2 . 1 . 1 23 23 ALA N N 15 122.483404 . . . . . . . . 7 ALA N . 53623 7 3 . 1 . 1 24 24 ARG H H 1 7.632300181 . . . . . . . . 8 ARG H . 53623 7 4 . 1 . 1 24 24 ARG N N 15 115.4936101 . . . . . . . . 8 ARG N . 53623 7 5 . 1 . 1 25 25 VAL H H 1 7.788163209 . . . . . . . . 9 VAL H . 53623 7 6 . 1 . 1 25 25 VAL N N 15 113.8473887 . . . . . . . . 9 VAL N . 53623 7 7 . 1 . 1 26 26 ARG H H 1 8.130747281 . . . . . . . . 10 ARG H . 53623 7 8 . 1 . 1 26 26 ARG N N 15 120.808173 . . . . . . . . 10 ARG N . 53623 7 9 . 1 . 1 27 27 CYS H H 1 7.160911211 . . . . . . . . 11 CYS H . 53623 7 10 . 1 . 1 27 27 CYS N N 15 117.5877863 . . . . . . . . 11 CYS N . 53623 7 11 . 1 . 1 28 28 SER H H 1 9.288788159 . . . . . . . . 12 SER H . 53623 7 12 . 1 . 1 28 28 SER N N 15 116.525121 . . . . . . . . 12 SER N . 53623 7 13 . 1 . 1 29 29 HIS H H 1 9.732060009 . . . . . . . . 13 HIS H . 53623 7 14 . 1 . 1 29 29 HIS N N 15 120.0382681 . . . . . . . . 13 HIS N . 53623 7 15 . 1 . 1 30 30 LEU H H 1 8.853389469 . . . . . . . . 14 LEU H . 53623 7 16 . 1 . 1 30 30 LEU N N 15 125.2479972 . . . . . . . . 14 LEU N . 53623 7 17 . 1 . 1 31 31 LEU H H 1 8.006631344 . . . . . . . . 15 LEU H . 53623 7 18 . 1 . 1 31 31 LEU N N 15 127.3906952 . . . . . . . . 15 LEU N . 53623 7 19 . 1 . 1 32 32 VAL H H 1 9.463447833 . . . . . . . . 16 VAL H . 53623 7 20 . 1 . 1 32 32 VAL N N 15 128.2290617 . . . . . . . . 16 VAL N . 53623 7 21 . 1 . 1 33 33 LYS H H 1 9.057873802 . . . . . . . . 17 LYS H . 53623 7 22 . 1 . 1 33 33 LYS N N 15 125.5630004 . . . . . . . . 17 LYS N . 53623 7 23 . 1 . 1 34 34 HIS H H 1 8.314837801 . . . . . . . . 18 HIS H . 53623 7 24 . 1 . 1 34 34 HIS N N 15 114.1160429 . . . . . . . . 18 HIS N . 53623 7 25 . 1 . 1 35 35 SER H H 1 9.43602568 . . . . . . . . 19 SER H . 53623 7 26 . 1 . 1 35 35 SER N N 15 113.7464905 . . . . . . . . 19 SER N . 53623 7 27 . 1 . 1 36 36 GLN H H 1 9.122477911 . . . . . . . . 20 GLN H . 53623 7 28 . 1 . 1 36 36 GLN N N 15 120.4847775 . . . . . . . . 20 GLN N . 53623 7 29 . 1 . 1 37 37 SER H H 1 7.785512194 . . . . . . . . 21 SER H . 53623 7 30 . 1 . 1 37 37 SER N N 15 121.344416 . . . . . . . . 21 SER N . 53623 7 31 . 1 . 1 38 38 ARG H H 1 8.02424553 . . . . . . . . 22 ARG H . 53623 7 32 . 1 . 1 38 38 ARG N N 15 123.0662884 . . . . . . . . 22 ARG N . 53623 7 33 . 1 . 1 41 41 SER H H 1 9.120776627 . . . . . . . . 25 SER H . 53623 7 34 . 1 . 1 41 41 SER N N 15 121.4641365 . . . . . . . . 25 SER N . 53623 7 35 . 1 . 1 42 42 SER H H 1 8.87851343 . . . . . . . . 26 SER H . 53623 7 36 . 1 . 1 42 42 SER N N 15 119.0232874 . . . . . . . . 26 SER N . 53623 7 37 . 1 . 1 43 43 TRP H H 1 8.402897657 . . . . . . . . 27 TRP H . 53623 7 38 . 1 . 1 43 43 TRP N N 15 121.8463134 . . . . . . . . 27 TRP N . 53623 7 39 . 1 . 1 44 44 ARG H H 1 6.97314746 . . . . . . . . 28 ARG H . 53623 7 40 . 1 . 1 44 44 ARG N N 15 117.8105555 . . . . . . . . 28 ARG N . 53623 7 41 . 1 . 1 45 45 GLN H H 1 6.856454518 . . . . . . . . 29 GLN H . 53623 7 42 . 1 . 1 45 45 GLN N N 15 118.5385707 . . . . . . . . 29 GLN N . 53623 7 43 . 1 . 1 47 47 LYS H H 1 7.920769595 . . . . . . . . 31 LYS H . 53623 7 44 . 1 . 1 47 47 LYS N N 15 117.6878559 . . . . . . . . 31 LYS N . 53623 7 45 . 1 . 1 48 48 ILE H H 1 7.722937597 . . . . . . . . 32 ILE H . 53623 7 46 . 1 . 1 48 48 ILE N N 15 126.1339442 . . . . . . . . 32 ILE N . 53623 7 47 . 1 . 1 49 49 THR H H 1 8.099688116 . . . . . . . . 33 THR H . 53623 7 48 . 1 . 1 49 49 THR N N 15 116.3694435 . . . . . . . . 33 THR N . 53623 7 49 . 1 . 1 50 50 ARG H H 1 7.505996285 . . . . . . . . 34 ARG H . 53623 7 50 . 1 . 1 50 50 ARG N N 15 123.7969521 . . . . . . . . 34 ARG N . 53623 7 51 . 1 . 1 51 51 THR H H 1 8.938760108 . . . . . . . . 35 THR H . 53623 7 52 . 1 . 1 51 51 THR N N 15 113.5357416 . . . . . . . . 35 THR N . 53623 7 53 . 1 . 1 52 52 LYS H H 1 8.782472367 . . . . . . . . 36 LYS H . 53623 7 54 . 1 . 1 52 52 LYS N N 15 122.3644678 . . . . . . . . 36 LYS N . 53623 7 55 . 1 . 1 53 53 GLU H H 1 8.480976404 . . . . . . . . 37 GLU H . 53623 7 56 . 1 . 1 53 53 GLU N N 15 118.3436034 . . . . . . . . 37 GLU N . 53623 7 57 . 1 . 1 54 54 GLU H H 1 7.873004393 . . . . . . . . 38 GLU H . 53623 7 58 . 1 . 1 54 54 GLU N N 15 121.7763411 . . . . . . . . 38 GLU N . 53623 7 59 . 1 . 1 55 55 ALA H H 1 8.56611579 . . . . . . . . 39 ALA H . 53623 7 60 . 1 . 1 55 55 ALA N N 15 121.9239988 . . . . . . . . 39 ALA N . 53623 7 61 . 1 . 1 56 56 LEU H H 1 8.318524088 . . . . . . . . 40 LEU H . 53623 7 62 . 1 . 1 56 56 LEU N N 15 119.5290204 . . . . . . . . 40 LEU N . 53623 7 63 . 1 . 1 57 57 GLU H H 1 7.600829402 . . . . . . . . 41 GLU H . 53623 7 64 . 1 . 1 57 57 GLU N N 15 119.2632957 . . . . . . . . 41 GLU N . 53623 7 65 . 1 . 1 58 58 LEU H H 1 7.669934672 . . . . . . . . 42 LEU H . 53623 7 66 . 1 . 1 58 58 LEU N N 15 121.139145 . . . . . . . . 42 LEU N . 53623 7 67 . 1 . 1 59 59 ILE H H 1 7.919721885 . . . . . . . . 43 ILE H . 53623 7 68 . 1 . 1 59 59 ILE N N 15 119.721901 . . . . . . . . 43 ILE N . 53623 7 69 . 1 . 1 60 60 ASN H H 1 8.645377211 . . . . . . . . 44 ASN H . 53623 7 70 . 1 . 1 60 60 ASN N N 15 118.865915 . . . . . . . . 44 ASN N . 53623 7 71 . 1 . 1 61 61 GLY H H 1 7.882367618 . . . . . . . . 45 GLY H . 53623 7 72 . 1 . 1 61 61 GLY N N 15 110.1027492 . . . . . . . . 45 GLY N . 53623 7 73 . 1 . 1 62 62 TYR H H 1 8.012716385 . . . . . . . . 46 TYR H . 53623 7 74 . 1 . 1 62 62 TYR N N 15 122.6692321 . . . . . . . . 46 TYR N . 53623 7 75 . 1 . 1 63 63 ILE H H 1 8.554256128 . . . . . . . . 47 ILE H . 53623 7 76 . 1 . 1 63 63 ILE N N 15 118.8241629 . . . . . . . . 47 ILE N . 53623 7 77 . 1 . 1 64 64 GLN H H 1 7.705101075 . . . . . . . . 48 GLN H . 53623 7 78 . 1 . 1 64 64 GLN N N 15 117.4854161 . . . . . . . . 48 GLN N . 53623 7 79 . 1 . 1 65 65 LYS H H 1 7.969033289 . . . . . . . . 49 LYS H . 53623 7 80 . 1 . 1 65 65 LYS N N 15 120.1522367 . . . . . . . . 49 LYS N . 53623 7 81 . 1 . 1 66 66 ILE H H 1 8.091444504 . . . . . . . . 50 ILE H . 53623 7 82 . 1 . 1 66 66 ILE N N 15 120.0203234 . . . . . . . . 50 ILE N . 53623 7 83 . 1 . 1 67 67 LYS H H 1 8.948757981 . . . . . . . . 51 LYS H . 53623 7 84 . 1 . 1 67 67 LYS N N 15 120.8892098 . . . . . . . . 51 LYS N . 53623 7 85 . 1 . 1 68 68 SER H H 1 8.067457369 . . . . . . . . 52 SER H . 53623 7 86 . 1 . 1 68 68 SER N N 15 111.5042813 . . . . . . . . 52 SER N . 53623 7 87 . 1 . 1 69 69 GLY H H 1 7.742300249 . . . . . . . . 53 GLY H . 53623 7 88 . 1 . 1 69 69 GLY N N 15 110.2421436 . . . . . . . . 53 GLY N . 53623 7 89 . 1 . 1 70 70 GLU H H 1 8.18269655 . . . . . . . . 54 GLU H . 53623 7 90 . 1 . 1 70 70 GLU N N 15 121.6702347 . . . . . . . . 54 GLU N . 53623 7 91 . 1 . 1 71 71 GLU H H 1 7.301013971 . . . . . . . . 55 GLU H . 53623 7 92 . 1 . 1 71 71 GLU N N 15 114.340174 . . . . . . . . 55 GLU N . 53623 7 93 . 1 . 1 72 72 ASP H H 1 8.269855616 . . . . . . . . 56 ASP H . 53623 7 94 . 1 . 1 72 72 ASP N N 15 118.6093328 . . . . . . . . 56 ASP N . 53623 7 95 . 1 . 1 73 73 PHE H H 1 9.013564148 . . . . . . . . 57 PHE H . 53623 7 96 . 1 . 1 73 73 PHE N N 15 122.2217287 . . . . . . . . 57 PHE N . 53623 7 97 . 1 . 1 74 74 GLU H H 1 8.890566218 . . . . . . . . 58 GLU H . 53623 7 98 . 1 . 1 74 74 GLU N N 15 116.6429757 . . . . . . . . 58 GLU N . 53623 7 99 . 1 . 1 75 75 SER H H 1 8.019466216 . . . . . . . . 59 SER H . 53623 7 100 . 1 . 1 75 75 SER N N 15 115.9760571 . . . . . . . . 59 SER N . 53623 7 101 . 1 . 1 76 76 LEU H H 1 7.641642789 . . . . . . . . 60 LEU H . 53623 7 102 . 1 . 1 76 76 LEU N N 15 120.8346987 . . . . . . . . 60 LEU N . 53623 7 103 . 1 . 1 77 77 ALA H H 1 8.722159984 . . . . . . . . 61 ALA H . 53623 7 104 . 1 . 1 77 77 ALA N N 15 122.5591578 . . . . . . . . 61 ALA N . 53623 7 105 . 1 . 1 78 78 SER H H 1 7.624673426 . . . . . . . . 62 SER H . 53623 7 106 . 1 . 1 78 78 SER N N 15 108.4686962 . . . . . . . . 62 SER N . 53623 7 107 . 1 . 1 79 79 GLN H H 1 6.784075562 . . . . . . . . 63 GLN H . 53623 7 108 . 1 . 1 79 79 GLN N N 15 115.0422671 . . . . . . . . 63 GLN N . 53623 7 109 . 1 . 1 80 80 PHE H H 1 8.059091703 . . . . . . . . 64 PHE H . 53623 7 110 . 1 . 1 80 80 PHE N N 15 112.5762544 . . . . . . . . 64 PHE N . 53623 7 111 . 1 . 1 81 81 SER H H 1 7.776923976 . . . . . . . . 65 SER H . 53623 7 112 . 1 . 1 81 81 SER N N 15 111.3724075 . . . . . . . . 65 SER N . 53623 7 113 . 1 . 1 82 82 ASP H H 1 9.853266855 . . . . . . . . 66 ASP H . 53623 7 114 . 1 . 1 82 82 ASP N N 15 124.631456 . . . . . . . . 66 ASP N . 53623 7 115 . 1 . 1 83 83 CYS H H 1 8.02424553 . . . . . . . . 67 CYS H . 53623 7 116 . 1 . 1 83 83 CYS N N 15 123.0662884 . . . . . . . . 67 CYS N . 53623 7 117 . 1 . 1 84 84 SER H H 1 8.781458975 . . . . . . . . 68 SER H . 53623 7 118 . 1 . 1 84 84 SER N N 15 127.2956672 . . . . . . . . 68 SER N . 53623 7 119 . 1 . 1 85 85 SER H H 1 9.781020768 . . . . . . . . 69 SER H . 53623 7 120 . 1 . 1 85 85 SER N N 15 123.4730044 . . . . . . . . 69 SER N . 53623 7 121 . 1 . 1 86 86 ALA H H 1 8.48392302 . . . . . . . . 70 ALA H . 53623 7 122 . 1 . 1 86 86 ALA N N 15 132.2037012 . . . . . . . . 70 ALA N . 53623 7 123 . 1 . 1 87 87 LYS H H 1 6.967044084 . . . . . . . . 71 LYS H . 53623 7 124 . 1 . 1 87 87 LYS N N 15 113.8185446 . . . . . . . . 71 LYS N . 53623 7 125 . 1 . 1 88 88 ALA H H 1 7.670603983 . . . . . . . . 72 ALA H . 53623 7 126 . 1 . 1 88 88 ALA N N 15 124.2899678 . . . . . . . . 72 ALA N . 53623 7 127 . 1 . 1 89 89 ARG H H 1 7.995592755 . . . . . . . . 73 ARG H . 53623 7 128 . 1 . 1 89 89 ARG N N 15 115.2145509 . . . . . . . . 73 ARG N . 53623 7 129 . 1 . 1 91 91 ASP H H 1 7.088305271 . . . . . . . . 75 ASP H . 53623 7 130 . 1 . 1 91 91 ASP N N 15 118.6430802 . . . . . . . . 75 ASP N . 53623 7 131 . 1 . 1 92 92 LEU H H 1 8.697865301 . . . . . . . . 76 LEU H . 53623 7 132 . 1 . 1 92 92 LEU N N 15 125.635017 . . . . . . . . 76 LEU N . 53623 7 133 . 1 . 1 93 93 GLY H H 1 8.229041484 . . . . . . . . 77 GLY H . 53623 7 134 . 1 . 1 93 93 GLY N N 15 108.8765512 . . . . . . . . 77 GLY N . 53623 7 135 . 1 . 1 94 94 ALA H H 1 8.039448245 . . . . . . . . 78 ALA H . 53623 7 136 . 1 . 1 94 94 ALA N N 15 119.195761 . . . . . . . . 78 ALA N . 53623 7 137 . 1 . 1 95 95 PHE H H 1 8.848056226 . . . . . . . . 79 PHE H . 53623 7 138 . 1 . 1 95 95 PHE N N 15 117.7191844 . . . . . . . . 79 PHE N . 53623 7 139 . 1 . 1 96 96 SER H H 1 8.406492347 . . . . . . . . 80 SER H . 53623 7 140 . 1 . 1 96 96 SER N N 15 113.8733568 . . . . . . . . 80 SER N . 53623 7 141 . 1 . 1 97 97 ARG H H 1 8.838925529 . . . . . . . . 81 ARG H . 53623 7 142 . 1 . 1 97 97 ARG N N 15 121.400001 . . . . . . . . 81 ARG N . 53623 7 143 . 1 . 1 99 99 GLN H H 1 7.78928961 . . . . . . . . 83 GLN H . 53623 7 144 . 1 . 1 99 99 GLN N N 15 118.9383925 . . . . . . . . 83 GLN N . 53623 7 145 . 1 . 1 100 100 MET H H 1 9.031783093 . . . . . . . . 84 MET H . 53623 7 146 . 1 . 1 100 100 MET N N 15 118.2057158 . . . . . . . . 84 MET N . 53623 7 147 . 1 . 1 101 101 GLN H H 1 8.40589573 . . . . . . . . 85 GLN H . 53623 7 148 . 1 . 1 101 101 GLN N N 15 118.4011715 . . . . . . . . 85 GLN N . 53623 7 149 . 1 . 1 104 104 PHE H H 1 6.892071287 . . . . . . . . 88 PHE H . 53623 7 150 . 1 . 1 104 104 PHE N N 15 116.3654375 . . . . . . . . 88 PHE N . 53623 7 151 . 1 . 1 105 105 GLU H H 1 8.663884301 . . . . . . . . 89 GLU H . 53623 7 152 . 1 . 1 105 105 GLU N N 15 123.0881043 . . . . . . . . 89 GLU N . 53623 7 153 . 1 . 1 106 106 ASP H H 1 9.082061264 . . . . . . . . 90 ASP H . 53623 7 154 . 1 . 1 106 106 ASP N N 15 118.8034563 . . . . . . . . 90 ASP N . 53623 7 155 . 1 . 1 107 107 ALA H H 1 7.058151929 . . . . . . . . 91 ALA H . 53623 7 156 . 1 . 1 107 107 ALA N N 15 118.9765122 . . . . . . . . 91 ALA N . 53623 7 157 . 1 . 1 108 108 SER H H 1 7.847856844 . . . . . . . . 92 SER H . 53623 7 158 . 1 . 1 108 108 SER N N 15 113.8230633 . . . . . . . . 92 SER N . 53623 7 159 . 1 . 1 109 109 PHE H H 1 8.177334805 . . . . . . . . 93 PHE H . 53623 7 160 . 1 . 1 109 109 PHE N N 15 115.1472392 . . . . . . . . 93 PHE N . 53623 7 161 . 1 . 1 110 110 ALA H H 1 6.904459353 . . . . . . . . 94 ALA H . 53623 7 162 . 1 . 1 110 110 ALA N N 15 118.9983489 . . . . . . . . 94 ALA N . 53623 7 163 . 1 . 1 111 111 LEU H H 1 6.862821601 . . . . . . . . 95 LEU H . 53623 7 164 . 1 . 1 111 111 LEU N N 15 120.0711539 . . . . . . . . 95 LEU N . 53623 7 165 . 1 . 1 112 112 ARG H H 1 8.794742343 . . . . . . . . 96 ARG H . 53623 7 166 . 1 . 1 112 112 ARG N N 15 122.0926104 . . . . . . . . 96 ARG N . 53623 7 167 . 1 . 1 113 113 THR H H 1 8.410822565 . . . . . . . . 97 THR H . 53623 7 168 . 1 . 1 113 113 THR N N 15 116.955635 . . . . . . . . 97 THR N . 53623 7 169 . 1 . 1 114 114 GLY H H 1 8.864340854 . . . . . . . . 98 GLY H . 53623 7 170 . 1 . 1 114 114 GLY N N 15 115.5684339 . . . . . . . . 98 GLY N . 53623 7 171 . 1 . 1 115 115 GLU H H 1 8.084748725 . . . . . . . . 99 GLU H . 53623 7 172 . 1 . 1 115 115 GLU N N 15 122.1307669 . . . . . . . . 99 GLU N . 53623 7 173 . 1 . 1 116 116 MET H H 1 8.15826591 . . . . . . . . 100 MET H . 53623 7 174 . 1 . 1 116 116 MET N N 15 123.080439 . . . . . . . . 100 MET N . 53623 7 175 . 1 . 1 117 117 SER H H 1 9.627215902 . . . . . . . . 101 SER H . 53623 7 176 . 1 . 1 117 117 SER N N 15 123.573414 . . . . . . . . 101 SER N . 53623 7 177 . 1 . 1 118 118 GLY H H 1 7.703724682 0 . . . . . . . 102 GLY H . 53623 7 178 . 1 . 1 118 118 GLY N N 15 103.1412505 . . . . . . . . 102 GLY N . 53623 7 179 . 1 . 1 120 120 VAL H H 1 9.154184884 . . . . . . . . 104 VAL H . 53623 7 180 . 1 . 1 120 120 VAL N N 15 127.3451461 . . . . . . . . 104 VAL N . 53623 7 181 . 1 . 1 121 121 PHE H H 1 9.033275198 . . . . . . . . 105 PHE H . 53623 7 182 . 1 . 1 121 121 PHE N N 15 127.8994759 . . . . . . . . 105 PHE N . 53623 7 183 . 1 . 1 122 122 THR H H 1 8.990091532 . . . . . . . . 106 THR H . 53623 7 184 . 1 . 1 122 122 THR N N 15 112.7467876 . . . . . . . . 106 THR N . 53623 7 185 . 1 . 1 123 123 ASP H H 1 8.926731182 . . . . . . . . 107 ASP H . 53623 7 186 . 1 . 1 123 123 ASP N N 15 117.68852 . . . . . . . . 107 ASP N . 53623 7 187 . 1 . 1 124 124 SER H H 1 9.022063672 . . . . . . . . 108 SER H . 53623 7 188 . 1 . 1 124 124 SER N N 15 114.8307277 . . . . . . . . 108 SER N . 53623 7 189 . 1 . 1 125 125 GLY H H 1 7.614020537 . . . . . . . . 109 GLY H . 53623 7 190 . 1 . 1 125 125 GLY N N 15 110.4273856 . . . . . . . . 109 GLY N . 53623 7 191 . 1 . 1 126 126 ILE H H 1 8.246524081 . . . . . . . . 110 ILE H . 53623 7 192 . 1 . 1 126 126 ILE N N 15 123.3096986 . . . . . . . . 110 ILE N . 53623 7 193 . 1 . 1 127 127 HIS H H 1 9.853266855 . . . . . . . . 111 HIS H . 53623 7 194 . 1 . 1 127 127 HIS N N 15 124.631456 . . . . . . . . 111 HIS N . 53623 7 195 . 1 . 1 128 128 ILE H H 1 8.473952083 . . . . . . . . 112 ILE H . 53623 7 196 . 1 . 1 128 128 ILE N N 15 115.8046254 . . . . . . . . 112 ILE N . 53623 7 197 . 1 . 1 129 129 ILE H H 1 8.697865301 . . . . . . . . 113 ILE H . 53623 7 198 . 1 . 1 129 129 ILE N N 15 125.635017 . . . . . . . . 113 ILE N . 53623 7 199 . 1 . 1 130 130 LEU H H 1 8.738998041 . . . . . . . . 114 LEU H . 53623 7 200 . 1 . 1 130 130 LEU N N 15 128.7916124 . . . . . . . . 114 LEU N . 53623 7 201 . 1 . 1 131 131 ARG H H 1 8.006631344 . . . . . . . . 115 ARG H . 53623 7 202 . 1 . 1 131 131 ARG N N 15 127.3906952 . . . . . . . . 115 ARG N . 53623 7 203 . 1 . 1 132 132 THR H H 1 9.000117187 . . . . . . . . 116 THR H . 53623 7 204 . 1 . 1 132 132 THR N N 15 120.9616564 . . . . . . . . 116 THR N . 53623 7 205 . 1 . 1 133 133 GLU H H 1 7.888891528 . . . . . . . . 117 GLU H . 53623 7 206 . 1 . 1 133 133 GLU N N 15 126.1347762 . . . . . . . . 117 GLU N . 53623 7 stop_ save_ save_assigned_chemical_shifts_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 53623 _Assigned_chem_shift_list.ID 8 _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 8 500um . . . 53623 8 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 . . 53623 8 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 8.536276114 . . . . . . . . 7 ALA H . 53623 8 2 . 1 . 1 23 23 ALA N N 15 122.550877 . . . . . . . . 7 ALA N . 53623 8 3 . 1 . 1 24 24 ARG H H 1 7.633361863 . . . . . . . . 8 ARG H . 53623 8 4 . 1 . 1 24 24 ARG N N 15 115.4873385 . . . . . . . . 8 ARG N . 53623 8 5 . 1 . 1 25 25 VAL H H 1 7.785062175 . . . . . . . . 9 VAL H . 53623 8 6 . 1 . 1 25 25 VAL N N 15 113.839167 . . . . . . . . 9 VAL N . 53623 8 7 . 1 . 1 26 26 ARG H H 1 8.133373699 . . . . . . . . 10 ARG H . 53623 8 8 . 1 . 1 26 26 ARG N N 15 120.7869302 . . . . . . . . 10 ARG N . 53623 8 9 . 1 . 1 27 27 CYS H H 1 7.161610678 . . . . . . . . 11 CYS H . 53623 8 10 . 1 . 1 27 27 CYS N N 15 117.567992 . . . . . . . . 11 CYS N . 53623 8 11 . 1 . 1 28 28 SER H H 1 9.294045701 . . . . . . . . 12 SER H . 53623 8 12 . 1 . 1 28 28 SER N N 15 116.5186233 . . . . . . . . 12 SER N . 53623 8 13 . 1 . 1 29 29 HIS H H 1 9.728934584 . . . . . . . . 13 HIS H . 53623 8 14 . 1 . 1 29 29 HIS N N 15 120.0882841 . . . . . . . . 13 HIS N . 53623 8 15 . 1 . 1 30 30 LEU H H 1 8.846646453 . . . . . . . . 14 LEU H . 53623 8 16 . 1 . 1 30 30 LEU N N 15 125.2445102 . . . . . . . . 14 LEU N . 53623 8 17 . 1 . 1 31 31 LEU H H 1 8.008569246 . . . . . . . . 15 LEU H . 53623 8 18 . 1 . 1 31 31 LEU N N 15 127.3350229 . . . . . . . . 15 LEU N . 53623 8 19 . 1 . 1 32 32 VAL H H 1 9.460811193 . . . . . . . . 16 VAL H . 53623 8 20 . 1 . 1 32 32 VAL N N 15 128.224067 . . . . . . . . 16 VAL N . 53623 8 21 . 1 . 1 33 33 LYS H H 1 9.057895852 . . . . . . . . 17 LYS H . 53623 8 22 . 1 . 1 33 33 LYS N N 15 125.5927119 . . . . . . . . 17 LYS N . 53623 8 23 . 1 . 1 34 34 HIS H H 1 8.315415229 . . . . . . . . 18 HIS H . 53623 8 24 . 1 . 1 34 34 HIS N N 15 114.1132705 . . . . . . . . 18 HIS N . 53623 8 25 . 1 . 1 35 35 SER H H 1 9.433742385 . . . . . . . . 19 SER H . 53623 8 26 . 1 . 1 35 35 SER N N 15 113.7617487 . . . . . . . . 19 SER N . 53623 8 27 . 1 . 1 36 36 GLN H H 1 9.132159385 . . . . . . . . 20 GLN H . 53623 8 28 . 1 . 1 36 36 GLN N N 15 120.4695142 . . . . . . . . 20 GLN N . 53623 8 29 . 1 . 1 37 37 SER H H 1 7.785671884 . . . . . . . . 21 SER H . 53623 8 30 . 1 . 1 37 37 SER N N 15 121.3417394 . . . . . . . . 21 SER N . 53623 8 31 . 1 . 1 38 38 ARG H H 1 8.023798836 . . . . . . . . 22 ARG H . 53623 8 32 . 1 . 1 38 38 ARG N N 15 123.0329826 . . . . . . . . 22 ARG N . 53623 8 33 . 1 . 1 41 41 SER H H 1 9.120028723 . . . . . . . . 25 SER H . 53623 8 34 . 1 . 1 41 41 SER N N 15 121.4807337 . . . . . . . . 25 SER N . 53623 8 35 . 1 . 1 42 42 SER H H 1 8.878996882 . . . . . . . . 26 SER H . 53623 8 36 . 1 . 1 42 42 SER N N 15 119.0111313 . . . . . . . . 26 SER N . 53623 8 37 . 1 . 1 43 43 TRP H H 1 8.405288225 . . . . . . . . 27 TRP H . 53623 8 38 . 1 . 1 43 43 TRP N N 15 121.8678936 . . . . . . . . 27 TRP N . 53623 8 39 . 1 . 1 44 44 ARG H H 1 6.97364967 . . . . . . . . 28 ARG H . 53623 8 40 . 1 . 1 44 44 ARG N N 15 117.7791757 . . . . . . . . 28 ARG N . 53623 8 41 . 1 . 1 45 45 GLN H H 1 6.851235635 . . . . . . . . 29 GLN H . 53623 8 42 . 1 . 1 45 45 GLN N N 15 118.5750145 . . . . . . . . 29 GLN N . 53623 8 43 . 1 . 1 47 47 LYS H H 1 7.924143561 . . . . . . . . 31 LYS H . 53623 8 44 . 1 . 1 47 47 LYS N N 15 117.6697467 . . . . . . . . 31 LYS N . 53623 8 45 . 1 . 1 48 48 ILE H H 1 7.724779478 . . . . . . . . 32 ILE H . 53623 8 46 . 1 . 1 48 48 ILE N N 15 126.1559608 . . . . . . . . 32 ILE N . 53623 8 47 . 1 . 1 49 49 THR H H 1 8.094317922 . . . . . . . . 33 THR H . 53623 8 48 . 1 . 1 49 49 THR N N 15 116.3540864 . . . . . . . . 33 THR N . 53623 8 49 . 1 . 1 50 50 ARG H H 1 7.508858483 . . . . . . . . 34 ARG H . 53623 8 50 . 1 . 1 50 50 ARG N N 15 123.8233351 . . . . . . . . 34 ARG N . 53623 8 51 . 1 . 1 51 51 THR H H 1 8.937952908 . . . . . . . . 35 THR H . 53623 8 52 . 1 . 1 51 51 THR N N 15 113.5385866 . . . . . . . . 35 THR N . 53623 8 53 . 1 . 1 52 52 LYS H H 1 8.783487922 . . . . . . . . 36 LYS H . 53623 8 54 . 1 . 1 52 52 LYS N N 15 122.3498265 . . . . . . . . 36 LYS N . 53623 8 55 . 1 . 1 53 53 GLU H H 1 8.482447499 . . . . . . . . 37 GLU H . 53623 8 56 . 1 . 1 53 53 GLU N N 15 118.3725376 . . . . . . . . 37 GLU N . 53623 8 57 . 1 . 1 54 54 GLU H H 1 7.872095769 . . . . . . . . 38 GLU H . 53623 8 58 . 1 . 1 54 54 GLU N N 15 121.7885733 . . . . . . . . 38 GLU N . 53623 8 59 . 1 . 1 55 55 ALA H H 1 8.56609197 . . . . . . . . 39 ALA H . 53623 8 60 . 1 . 1 55 55 ALA N N 15 121.9466617 . . . . . . . . 39 ALA N . 53623 8 61 . 1 . 1 56 56 LEU H H 1 8.317852006 . . . . . . . . 40 LEU H . 53623 8 62 . 1 . 1 56 56 LEU N N 15 119.5446368 . . . . . . . . 40 LEU N . 53623 8 63 . 1 . 1 57 57 GLU H H 1 7.603731709 . . . . . . . . 41 GLU H . 53623 8 64 . 1 . 1 57 57 GLU N N 15 119.2557766 . . . . . . . . 41 GLU N . 53623 8 65 . 1 . 1 58 58 LEU H H 1 7.672949947 . . . . . . . . 42 LEU H . 53623 8 66 . 1 . 1 58 58 LEU N N 15 121.1373592 . . . . . . . . 42 LEU N . 53623 8 67 . 1 . 1 59 59 ILE H H 1 7.934046787 . . . . . . . . 43 ILE H . 53623 8 68 . 1 . 1 59 59 ILE N N 15 119.7118071 . . . . . . . . 43 ILE N . 53623 8 69 . 1 . 1 60 60 ASN H H 1 8.647065764 . . . . . . . . 44 ASN H . 53623 8 70 . 1 . 1 60 60 ASN N N 15 118.8702801 . . . . . . . . 44 ASN N . 53623 8 71 . 1 . 1 61 61 GLY H H 1 7.879753279 . . . . . . . . 45 GLY H . 53623 8 72 . 1 . 1 61 61 GLY N N 15 110.1340369 . . . . . . . . 45 GLY N . 53623 8 73 . 1 . 1 62 62 TYR H H 1 8.015970867 . . . . . . . . 46 TYR H . 53623 8 74 . 1 . 1 62 62 TYR N N 15 122.6688015 . . . . . . . . 46 TYR N . 53623 8 75 . 1 . 1 63 63 ILE H H 1 8.555869748 . . . . . . . . 47 ILE H . 53623 8 76 . 1 . 1 63 63 ILE N N 15 118.8594158 . . . . . . . . 47 ILE N . 53623 8 77 . 1 . 1 64 64 GLN H H 1 7.705693682 . . . . . . . . 48 GLN H . 53623 8 78 . 1 . 1 64 64 GLN N N 15 117.4793986 . . . . . . . . 48 GLN N . 53623 8 79 . 1 . 1 65 65 LYS H H 1 7.968682283 . . . . . . . . 49 LYS H . 53623 8 80 . 1 . 1 65 65 LYS N N 15 120.1451103 . . . . . . . . 49 LYS N . 53623 8 81 . 1 . 1 66 66 ILE H H 1 8.09290574 . . . . . . . . 50 ILE H . 53623 8 82 . 1 . 1 66 66 ILE N N 15 120.0377474 . . . . . . . . 50 ILE N . 53623 8 83 . 1 . 1 67 67 LYS H H 1 8.948997885 . . . . . . . . 51 LYS H . 53623 8 84 . 1 . 1 67 67 LYS N N 15 120.8940861 . . . . . . . . 51 LYS N . 53623 8 85 . 1 . 1 68 68 SER H H 1 8.067063691 . . . . . . . . 52 SER H . 53623 8 86 . 1 . 1 68 68 SER N N 15 111.5102048 . . . . . . . . 52 SER N . 53623 8 87 . 1 . 1 69 69 GLY H H 1 7.741242175 . . . . . . . . 53 GLY H . 53623 8 88 . 1 . 1 69 69 GLY N N 15 110.237251 . . . . . . . . 53 GLY N . 53623 8 89 . 1 . 1 70 70 GLU H H 1 8.182496283 . . . . . . . . 54 GLU H . 53623 8 90 . 1 . 1 70 70 GLU N N 15 121.6506329 . . . . . . . . 54 GLU N . 53623 8 91 . 1 . 1 71 71 GLU H H 1 7.301902976 . . . . . . . . 55 GLU H . 53623 8 92 . 1 . 1 71 71 GLU N N 15 114.3273493 . . . . . . . . 55 GLU N . 53623 8 93 . 1 . 1 72 72 ASP H H 1 8.270345672 . . . . . . . . 56 ASP H . 53623 8 94 . 1 . 1 72 72 ASP N N 15 118.606213 . . . . . . . . 56 ASP N . 53623 8 95 . 1 . 1 73 73 PHE H H 1 9.01288245 . . . . . . . . 57 PHE H . 53623 8 96 . 1 . 1 73 73 PHE N N 15 122.2348577 . . . . . . . . 57 PHE N . 53623 8 97 . 1 . 1 74 74 GLU H H 1 8.889377928 . . . . . . . . 58 GLU H . 53623 8 98 . 1 . 1 74 74 GLU N N 15 116.6389868 . . . . . . . . 58 GLU N . 53623 8 99 . 1 . 1 75 75 SER H H 1 8.018595566 . . . . . . . . 59 SER H . 53623 8 100 . 1 . 1 75 75 SER N N 15 115.9788218 . . . . . . . . 59 SER N . 53623 8 101 . 1 . 1 76 76 LEU H H 1 7.640076551 . . . . . . . . 60 LEU H . 53623 8 102 . 1 . 1 76 76 LEU N N 15 120.8438207 . . . . . . . . 60 LEU N . 53623 8 103 . 1 . 1 77 77 ALA H H 1 8.721478254 . . . . . . . . 61 ALA H . 53623 8 104 . 1 . 1 77 77 ALA N N 15 122.5636382 . . . . . . . . 61 ALA N . 53623 8 105 . 1 . 1 78 78 SER H H 1 7.626897744 . . . . . . . . 62 SER H . 53623 8 106 . 1 . 1 78 78 SER N N 15 108.456043 . . . . . . . . 62 SER N . 53623 8 107 . 1 . 1 79 79 GLN H H 1 6.783978002 . . . . . . . . 63 GLN H . 53623 8 108 . 1 . 1 79 79 GLN N N 15 115.0340729 . . . . . . . . 63 GLN N . 53623 8 109 . 1 . 1 80 80 PHE H H 1 8.059047178 . . . . . . . . 64 PHE H . 53623 8 110 . 1 . 1 80 80 PHE N N 15 112.6115863 . . . . . . . . 64 PHE N . 53623 8 111 . 1 . 1 81 81 SER H H 1 7.775139507 . . . . . . . . 65 SER H . 53623 8 112 . 1 . 1 81 81 SER N N 15 111.3582839 . . . . . . . . 65 SER N . 53623 8 113 . 1 . 1 82 82 ASP H H 1 9.853160279 . . . . . . . . 66 ASP H . 53623 8 114 . 1 . 1 82 82 ASP N N 15 124.6654251 . . . . . . . . 66 ASP N . 53623 8 115 . 1 . 1 83 83 CYS H H 1 8.023798836 . . . . . . . . 67 CYS H . 53623 8 116 . 1 . 1 83 83 CYS N N 15 123.0329826 . . . . . . . . 67 CYS N . 53623 8 117 . 1 . 1 84 84 SER H H 1 8.780668756 . . . . . . . . 68 SER H . 53623 8 118 . 1 . 1 84 84 SER N N 15 127.2982545 . . . . . . . . 68 SER N . 53623 8 119 . 1 . 1 85 85 SER H H 1 9.780932038 . . . . . . . . 69 SER H . 53623 8 120 . 1 . 1 85 85 SER N N 15 123.4673734 . . . . . . . . 69 SER N . 53623 8 121 . 1 . 1 86 86 ALA H H 1 8.486162281 . . . . . . . . 70 ALA H . 53623 8 122 . 1 . 1 86 86 ALA N N 15 132.1919425 . . . . . . . . 70 ALA N . 53623 8 123 . 1 . 1 87 87 LYS H H 1 6.968288915 . . . . . . . . 71 LYS H . 53623 8 124 . 1 . 1 87 87 LYS N N 15 113.8087316 . . . . . . . . 71 LYS N . 53623 8 125 . 1 . 1 88 88 ALA H H 1 7.671120096 . . . . . . . . 72 ALA H . 53623 8 126 . 1 . 1 88 88 ALA N N 15 124.2888594 . . . . . . . . 72 ALA N . 53623 8 127 . 1 . 1 89 89 ARG H H 1 7.997816512 . . . . . . . . 73 ARG H . 53623 8 128 . 1 . 1 89 89 ARG N N 15 115.2064499 . . . . . . . . 73 ARG N . 53623 8 129 . 1 . 1 91 91 ASP H H 1 7.090155746 . . . . . . . . 75 ASP H . 53623 8 130 . 1 . 1 91 91 ASP N N 15 118.6247316 . . . . . . . . 75 ASP N . 53623 8 131 . 1 . 1 92 92 LEU H H 1 8.708256665 . . . . . . . . 76 LEU H . 53623 8 132 . 1 . 1 92 92 LEU N N 15 125.629435 . . . . . . . . 76 LEU N . 53623 8 133 . 1 . 1 93 93 GLY H H 1 8.228687101 . . . . . . . . 77 GLY H . 53623 8 134 . 1 . 1 93 93 GLY N N 15 108.9113905 . . . . . . . . 77 GLY N . 53623 8 135 . 1 . 1 94 94 ALA H H 1 8.038369565 . . . . . . . . 78 ALA H . 53623 8 136 . 1 . 1 94 94 ALA N N 15 119.2035412 . . . . . . . . 78 ALA N . 53623 8 137 . 1 . 1 95 95 PHE H H 1 8.852442172 . . . . . . . . 79 PHE H . 53623 8 138 . 1 . 1 95 95 PHE N N 15 117.6988784 . . . . . . . . 79 PHE N . 53623 8 139 . 1 . 1 96 96 SER H H 1 8.404214886 . . . . . . . . 80 SER H . 53623 8 140 . 1 . 1 96 96 SER N N 15 113.8406671 . . . . . . . . 80 SER N . 53623 8 141 . 1 . 1 97 97 ARG H H 1 8.838670742 . . . . . . . . 81 ARG H . 53623 8 142 . 1 . 1 97 97 ARG N N 15 121.3702908 . . . . . . . . 81 ARG N . 53623 8 143 . 1 . 1 99 99 GLN H H 1 7.786674902 . . . . . . . . 83 GLN H . 53623 8 144 . 1 . 1 99 99 GLN N N 15 118.9279769 . . . . . . . . 83 GLN N . 53623 8 145 . 1 . 1 100 100 MET H H 1 9.035875498 . . . . . . . . 84 MET H . 53623 8 146 . 1 . 1 100 100 MET N N 15 118.1621651 . . . . . . . . 84 MET N . 53623 8 147 . 1 . 1 101 101 GLN H H 1 8.408718436 . . . . . . . . 85 GLN H . 53623 8 148 . 1 . 1 101 101 GLN N N 15 118.4340727 . . . . . . . . 85 GLN N . 53623 8 149 . 1 . 1 104 104 PHE H H 1 6.892139322 . . . . . . . . 88 PHE H . 53623 8 150 . 1 . 1 104 104 PHE N N 15 116.3681422 . . . . . . . . 88 PHE N . 53623 8 151 . 1 . 1 105 105 GLU H H 1 8.663329703 . . . . . . . . 89 GLU H . 53623 8 152 . 1 . 1 105 105 GLU N N 15 123.0800385 . . . . . . . . 89 GLU N . 53623 8 153 . 1 . 1 106 106 ASP H H 1 9.08113902 . . . . . . . . 90 ASP H . 53623 8 154 . 1 . 1 106 106 ASP N N 15 118.8144446 . . . . . . . . 90 ASP N . 53623 8 155 . 1 . 1 107 107 ALA H H 1 7.058595573 . . . . . . . . 91 ALA H . 53623 8 156 . 1 . 1 107 107 ALA N N 15 118.9559381 . . . . . . . . 91 ALA N . 53623 8 157 . 1 . 1 108 108 SER H H 1 7.850288755 . . . . . . . . 92 SER H . 53623 8 158 . 1 . 1 108 108 SER N N 15 113.8163554 . . . . . . . . 92 SER N . 53623 8 159 . 1 . 1 109 109 PHE H H 1 8.181407699 . . . . . . . . 93 PHE H . 53623 8 160 . 1 . 1 109 109 PHE N N 15 115.1004682 . . . . . . . . 93 PHE N . 53623 8 161 . 1 . 1 110 110 ALA H H 1 6.903744765 . . . . . . . . 94 ALA H . 53623 8 162 . 1 . 1 110 110 ALA N N 15 118.9960939 . . . . . . . . 94 ALA N . 53623 8 163 . 1 . 1 111 111 LEU H H 1 6.863531124 . . . . . . . . 95 LEU H . 53623 8 164 . 1 . 1 111 111 LEU N N 15 120.0438247 . . . . . . . . 95 LEU N . 53623 8 165 . 1 . 1 112 112 ARG H H 1 8.794041171 . . . . . . . . 96 ARG H . 53623 8 166 . 1 . 1 112 112 ARG N N 15 122.0268392 . . . . . . . . 96 ARG N . 53623 8 167 . 1 . 1 113 113 THR H H 1 8.411938313 . . . . . . . . 97 THR H . 53623 8 168 . 1 . 1 113 113 THR N N 15 116.9613901 . . . . . . . . 97 THR N . 53623 8 169 . 1 . 1 114 114 GLY H H 1 8.864109288 . . . . . . . . 98 GLY H . 53623 8 170 . 1 . 1 114 114 GLY N N 15 115.5764423 . . . . . . . . 98 GLY N . 53623 8 171 . 1 . 1 115 115 GLU H H 1 8.086599197 . . . . . . . . 99 GLU H . 53623 8 172 . 1 . 1 115 115 GLU N N 15 122.1130847 . . . . . . . . 99 GLU N . 53623 8 173 . 1 . 1 116 116 MET H H 1 8.162352658 . . . . . . . . 100 MET H . 53623 8 174 . 1 . 1 116 116 MET N N 15 123.0907763 . . . . . . . . 100 MET N . 53623 8 175 . 1 . 1 117 117 SER H H 1 9.625744077 . . . . . . . . 101 SER H . 53623 8 176 . 1 . 1 117 117 SER N N 15 123.5599786 . . . . . . . . 101 SER N . 53623 8 177 . 1 . 1 118 118 GLY H H 1 7.708001145 0 . . . . . . . 102 GLY H . 53623 8 178 . 1 . 1 118 118 GLY N N 15 103.1262673 . . . . . . . . 102 GLY N . 53623 8 179 . 1 . 1 120 120 VAL H H 1 9.154348443 . . . . . . . . 104 VAL H . 53623 8 180 . 1 . 1 120 120 VAL N N 15 127.3447135 . . . . . . . . 104 VAL N . 53623 8 181 . 1 . 1 121 121 PHE H H 1 9.036959686 . . . . . . . . 105 PHE H . 53623 8 182 . 1 . 1 121 121 PHE N N 15 127.9309936 . . . . . . . . 105 PHE N . 53623 8 183 . 1 . 1 122 122 THR H H 1 8.988630151 . . . . . . . . 106 THR H . 53623 8 184 . 1 . 1 122 122 THR N N 15 112.7544227 . . . . . . . . 106 THR N . 53623 8 185 . 1 . 1 123 123 ASP H H 1 8.924894024 . . . . . . . . 107 ASP H . 53623 8 186 . 1 . 1 123 123 ASP N N 15 117.7165111 . . . . . . . . 107 ASP N . 53623 8 187 . 1 . 1 124 124 SER H H 1 9.021262175 . . . . . . . . 108 SER H . 53623 8 188 . 1 . 1 124 124 SER N N 15 114.8359032 . . . . . . . . 108 SER N . 53623 8 189 . 1 . 1 125 125 GLY H H 1 7.609452132 . . . . . . . . 109 GLY H . 53623 8 190 . 1 . 1 125 125 GLY N N 15 110.4070457 . . . . . . . . 109 GLY N . 53623 8 191 . 1 . 1 126 126 ILE H H 1 8.247581135 . . . . . . . . 110 ILE H . 53623 8 192 . 1 . 1 126 126 ILE N N 15 123.3438486 . . . . . . . . 110 ILE N . 53623 8 193 . 1 . 1 127 127 HIS H H 1 9.853160279 . . . . . . . . 111 HIS H . 53623 8 194 . 1 . 1 127 127 HIS N N 15 124.6654251 . . . . . . . . 111 HIS N . 53623 8 195 . 1 . 1 128 128 ILE H H 1 8.474958569 . . . . . . . . 112 ILE H . 53623 8 196 . 1 . 1 128 128 ILE N N 15 115.8252465 . . . . . . . . 112 ILE N . 53623 8 197 . 1 . 1 129 129 ILE H H 1 8.708256665 . . . . . . . . 113 ILE H . 53623 8 198 . 1 . 1 129 129 ILE N N 15 125.629435 . . . . . . . . 113 ILE N . 53623 8 199 . 1 . 1 130 130 LEU H H 1 8.737803332 . . . . . . . . 114 LEU H . 53623 8 200 . 1 . 1 130 130 LEU N N 15 128.7573748 . . . . . . . . 114 LEU N . 53623 8 201 . 1 . 1 131 131 ARG H H 1 8.008569246 . . . . . . . . 115 ARG H . 53623 8 202 . 1 . 1 131 131 ARG N N 15 127.3350229 . . . . . . . . 115 ARG N . 53623 8 203 . 1 . 1 132 132 THR H H 1 8.998547978 . . . . . . . . 116 THR H . 53623 8 204 . 1 . 1 132 132 THR N N 15 120.9664461 . . . . . . . . 116 THR N . 53623 8 205 . 1 . 1 133 133 GLU H H 1 7.889405157 . . . . . . . . 117 GLU H . 53623 8 206 . 1 . 1 133 133 GLU N N 15 126.1353781 . . . . . . . . 117 GLU N . 53623 8 stop_ save_ save_assigned_chemical_shifts_9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_9 _Assigned_chem_shift_list.Entry_ID 53623 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Name chemical_shift_list_Pin1_1250_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 9 1250um . . . 53623 9 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 . . 53623 9 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 8.537734892 . . . . . . . . 7 ALA H . 53623 9 2 . 1 . 1 23 23 ALA N N 15 122.4886721 . . . . . . . . 7 ALA N . 53623 9 3 . 1 . 1 24 24 ARG H H 1 7.629848901 . . . . . . . . 8 ARG H . 53623 9 4 . 1 . 1 24 24 ARG N N 15 115.4772444 . . . . . . . . 8 ARG N . 53623 9 5 . 1 . 1 25 25 VAL H H 1 7.786369092 . . . . . . . . 9 VAL H . 53623 9 6 . 1 . 1 25 25 VAL N N 15 113.8354225 . . . . . . . . 9 VAL N . 53623 9 7 . 1 . 1 26 26 ARG H H 1 8.130950172 . . . . . . . . 10 ARG H . 53623 9 8 . 1 . 1 26 26 ARG N N 15 120.8055638 . . . . . . . . 10 ARG N . 53623 9 9 . 1 . 1 27 27 CYS H H 1 7.157554096 . . . . . . . . 11 CYS H . 53623 9 10 . 1 . 1 27 27 CYS N N 15 117.6027968 . . . . . . . . 11 CYS N . 53623 9 11 . 1 . 1 28 28 SER H H 1 9.284866637 . . . . . . . . 12 SER H . 53623 9 12 . 1 . 1 28 28 SER N N 15 116.5257413 . . . . . . . . 12 SER N . 53623 9 13 . 1 . 1 29 29 HIS H H 1 9.724514937 . . . . . . . . 13 HIS H . 53623 9 14 . 1 . 1 29 29 HIS N N 15 120.0724974 . . . . . . . . 13 HIS N . 53623 9 15 . 1 . 1 30 30 LEU H H 1 8.843076707 . . . . . . . . 14 LEU H . 53623 9 16 . 1 . 1 30 30 LEU N N 15 125.2361677 . . . . . . . . 14 LEU N . 53623 9 17 . 1 . 1 31 31 LEU H H 1 8.007262816 . . . . . . . . 15 LEU H . 53623 9 18 . 1 . 1 31 31 LEU N N 15 127.3913633 . . . . . . . . 15 LEU N . 53623 9 19 . 1 . 1 32 32 VAL H H 1 9.463323147 . . . . . . . . 16 VAL H . 53623 9 20 . 1 . 1 32 32 VAL N N 15 128.2318939 . . . . . . . . 16 VAL N . 53623 9 21 . 1 . 1 33 33 LYS H H 1 9.064186848 . . . . . . . . 17 LYS H . 53623 9 22 . 1 . 1 33 33 LYS N N 15 125.4867295 . . . . . . . . 17 LYS N . 53623 9 23 . 1 . 1 34 34 HIS H H 1 8.311695874 . . . . . . . . 18 HIS H . 53623 9 24 . 1 . 1 34 34 HIS N N 15 114.1004537 . . . . . . . . 18 HIS N . 53623 9 25 . 1 . 1 35 35 SER H H 1 9.435854347 . . . . . . . . 19 SER H . 53623 9 26 . 1 . 1 35 35 SER N N 15 113.7426913 . . . . . . . . 19 SER N . 53623 9 27 . 1 . 1 36 36 GLN H H 1 9.126163832 . . . . . . . . 20 GLN H . 53623 9 28 . 1 . 1 36 36 GLN N N 15 120.4685936 . . . . . . . . 20 GLN N . 53623 9 29 . 1 . 1 37 37 SER H H 1 7.783346507 . . . . . . . . 21 SER H . 53623 9 30 . 1 . 1 37 37 SER N N 15 121.3402416 . . . . . . . . 21 SER N . 53623 9 31 . 1 . 1 38 38 ARG H H 1 8.028715881 . . . . . . . . 22 ARG H . 53623 9 32 . 1 . 1 38 38 ARG N N 15 123.0783405 . . . . . . . . 22 ARG N . 53623 9 33 . 1 . 1 41 41 SER H H 1 9.120925186 . . . . . . . . 25 SER H . 53623 9 34 . 1 . 1 41 41 SER N N 15 121.4658303 . . . . . . . . 25 SER N . 53623 9 35 . 1 . 1 42 42 SER H H 1 8.879719595 . . . . . . . . 26 SER H . 53623 9 36 . 1 . 1 42 42 SER N N 15 118.9959687 . . . . . . . . 26 SER N . 53623 9 37 . 1 . 1 43 43 TRP H H 1 8.403312655 . . . . . . . . 27 TRP H . 53623 9 38 . 1 . 1 43 43 TRP N N 15 121.8941846 . . . . . . . . 27 TRP N . 53623 9 39 . 1 . 1 44 44 ARG H H 1 6.970905109 . . . . . . . . 28 ARG H . 53623 9 40 . 1 . 1 44 44 ARG N N 15 117.7949313 . . . . . . . . 28 ARG N . 53623 9 41 . 1 . 1 45 45 GLN H H 1 6.841019588 . . . . . . . . 29 GLN H . 53623 9 42 . 1 . 1 45 45 GLN N N 15 118.7175701 . . . . . . . . 29 GLN N . 53623 9 43 . 1 . 1 47 47 LYS H H 1 7.920804772 . . . . . . . . 31 LYS H . 53623 9 44 . 1 . 1 47 47 LYS N N 15 117.6722883 . . . . . . . . 31 LYS N . 53623 9 45 . 1 . 1 48 48 ILE H H 1 7.721437698 . . . . . . . . 32 ILE H . 53623 9 46 . 1 . 1 48 48 ILE N N 15 126.1621852 . . . . . . . . 32 ILE N . 53623 9 47 . 1 . 1 49 49 THR H H 1 8.099876347 . . . . . . . . 33 THR H . 53623 9 48 . 1 . 1 49 49 THR N N 15 116.3767288 . . . . . . . . 33 THR N . 53623 9 49 . 1 . 1 50 50 ARG H H 1 7.506169589 . . . . . . . . 34 ARG H . 53623 9 50 . 1 . 1 50 50 ARG N N 15 123.8336951 . . . . . . . . 34 ARG N . 53623 9 51 . 1 . 1 51 51 THR H H 1 8.941066837 . . . . . . . . 35 THR H . 53623 9 52 . 1 . 1 51 51 THR N N 15 113.5364476 . . . . . . . . 35 THR N . 53623 9 53 . 1 . 1 52 52 LYS H H 1 8.785581568 . . . . . . . . 36 LYS H . 53623 9 54 . 1 . 1 52 52 LYS N N 15 122.3534648 . . . . . . . . 36 LYS N . 53623 9 55 . 1 . 1 53 53 GLU H H 1 8.482404963 . . . . . . . . 37 GLU H . 53623 9 56 . 1 . 1 53 53 GLU N N 15 118.3349451 . . . . . . . . 37 GLU N . 53623 9 57 . 1 . 1 54 54 GLU H H 1 7.8700879 . . . . . . . . 38 GLU H . 53623 9 58 . 1 . 1 54 54 GLU N N 15 121.7754357 . . . . . . . . 38 GLU N . 53623 9 59 . 1 . 1 55 55 ALA H H 1 8.564539655 . . . . . . . . 39 ALA H . 53623 9 60 . 1 . 1 55 55 ALA N N 15 121.9015993 . . . . . . . . 39 ALA N . 53623 9 61 . 1 . 1 56 56 LEU H H 1 8.314578065 . . . . . . . . 40 LEU H . 53623 9 62 . 1 . 1 56 56 LEU N N 15 119.5143888 . . . . . . . . 40 LEU N . 53623 9 63 . 1 . 1 57 57 GLU H H 1 7.601767448 . . . . . . . . 41 GLU H . 53623 9 64 . 1 . 1 57 57 GLU N N 15 119.2681856 . . . . . . . . 41 GLU N . 53623 9 65 . 1 . 1 58 58 LEU H H 1 7.670887155 . . . . . . . . 42 LEU H . 53623 9 66 . 1 . 1 58 58 LEU N N 15 121.1433706 . . . . . . . . 42 LEU N . 53623 9 67 . 1 . 1 59 59 ILE H H 1 7.909212702 . . . . . . . . 43 ILE H . 53623 9 68 . 1 . 1 59 59 ILE N N 15 119.7318862 . . . . . . . . 43 ILE N . 53623 9 69 . 1 . 1 60 60 ASN H H 1 8.645179754 . . . . . . . . 44 ASN H . 53623 9 70 . 1 . 1 60 60 ASN N N 15 118.8612608 . . . . . . . . 44 ASN N . 53623 9 71 . 1 . 1 61 61 GLY H H 1 7.877565128 . . . . . . . . 45 GLY H . 53623 9 72 . 1 . 1 61 61 GLY N N 15 110.093158 . . . . . . . . 45 GLY N . 53623 9 73 . 1 . 1 62 62 TYR H H 1 8.015609731 . . . . . . . . 46 TYR H . 53623 9 74 . 1 . 1 62 62 TYR N N 15 122.6737976 . . . . . . . . 46 TYR N . 53623 9 75 . 1 . 1 63 63 ILE H H 1 8.55301767 . . . . . . . . 47 ILE H . 53623 9 76 . 1 . 1 63 63 ILE N N 15 118.815451 . . . . . . . . 47 ILE N . 53623 9 77 . 1 . 1 64 64 GLN H H 1 7.705610122 . . . . . . . . 48 GLN H . 53623 9 78 . 1 . 1 64 64 GLN N N 15 117.4810028 . . . . . . . . 48 GLN N . 53623 9 79 . 1 . 1 65 65 LYS H H 1 7.969149601 . . . . . . . . 49 LYS H . 53623 9 80 . 1 . 1 65 65 LYS N N 15 120.1554461 . . . . . . . . 49 LYS N . 53623 9 81 . 1 . 1 66 66 ILE H H 1 8.091123639 . . . . . . . . 50 ILE H . 53623 9 82 . 1 . 1 66 66 ILE N N 15 120.0153503 . . . . . . . . 50 ILE N . 53623 9 83 . 1 . 1 67 67 LYS H H 1 8.950515336 . . . . . . . . 51 LYS H . 53623 9 84 . 1 . 1 67 67 LYS N N 15 120.9019337 . . . . . . . . 51 LYS N . 53623 9 85 . 1 . 1 68 68 SER H H 1 8.066204831 . . . . . . . . 52 SER H . 53623 9 86 . 1 . 1 68 68 SER N N 15 111.5084595 . . . . . . . . 52 SER N . 53623 9 87 . 1 . 1 69 69 GLY H H 1 7.742493863 . . . . . . . . 53 GLY H . 53623 9 88 . 1 . 1 69 69 GLY N N 15 110.21373 . . . . . . . . 53 GLY N . 53623 9 89 . 1 . 1 70 70 GLU H H 1 8.18339208 . . . . . . . . 54 GLU H . 53623 9 90 . 1 . 1 70 70 GLU N N 15 121.6676921 . . . . . . . . 54 GLU N . 53623 9 91 . 1 . 1 71 71 GLU H H 1 7.30339248 . . . . . . . . 55 GLU H . 53623 9 92 . 1 . 1 71 71 GLU N N 15 114.3251371 . . . . . . . . 55 GLU N . 53623 9 93 . 1 . 1 72 72 ASP H H 1 8.272841524 . . . . . . . . 56 ASP H . 53623 9 94 . 1 . 1 72 72 ASP N N 15 118.6157811 . . . . . . . . 56 ASP N . 53623 9 95 . 1 . 1 73 73 PHE H H 1 9.018936736 . . . . . . . . 57 PHE H . 53623 9 96 . 1 . 1 73 73 PHE N N 15 122.2595716 . . . . . . . . 57 PHE N . 53623 9 97 . 1 . 1 74 74 GLU H H 1 8.889909858 . . . . . . . . 58 GLU H . 53623 9 98 . 1 . 1 74 74 GLU N N 15 116.6621608 . . . . . . . . 58 GLU N . 53623 9 99 . 1 . 1 75 75 SER H H 1 8.018354738 . . . . . . . . 59 SER H . 53623 9 100 . 1 . 1 75 75 SER N N 15 115.9802717 . . . . . . . . 59 SER N . 53623 9 101 . 1 . 1 76 76 LEU H H 1 7.640958555 . . . . . . . . 60 LEU H . 53623 9 102 . 1 . 1 76 76 LEU N N 15 120.8401987 . . . . . . . . 60 LEU N . 53623 9 103 . 1 . 1 77 77 ALA H H 1 8.720511882 . . . . . . . . 61 ALA H . 53623 9 104 . 1 . 1 77 77 ALA N N 15 122.5384543 . . . . . . . . 61 ALA N . 53623 9 105 . 1 . 1 78 78 SER H H 1 7.623265135 . . . . . . . . 62 SER H . 53623 9 106 . 1 . 1 78 78 SER N N 15 108.4724358 . . . . . . . . 62 SER N . 53623 9 107 . 1 . 1 79 79 GLN H H 1 6.785316147 . . . . . . . . 63 GLN H . 53623 9 108 . 1 . 1 79 79 GLN N N 15 115.0096399 . . . . . . . . 63 GLN N . 53623 9 109 . 1 . 1 80 80 PHE H H 1 8.056502256 . . . . . . . . 64 PHE H . 53623 9 110 . 1 . 1 80 80 PHE N N 15 112.5936388 . . . . . . . . 64 PHE N . 53623 9 111 . 1 . 1 81 81 SER H H 1 7.774956641 . . . . . . . . 65 SER H . 53623 9 112 . 1 . 1 81 81 SER N N 15 111.3750267 . . . . . . . . 65 SER N . 53623 9 113 . 1 . 1 82 82 ASP H H 1 9.848149011 . . . . . . . . 66 ASP H . 53623 9 114 . 1 . 1 82 82 ASP N N 15 124.6539885 . . . . . . . . 66 ASP N . 53623 9 115 . 1 . 1 83 83 CYS H H 1 8.028715881 . . . . . . . . 67 CYS H . 53623 9 116 . 1 . 1 83 83 CYS N N 15 123.0783405 . . . . . . . . 67 CYS N . 53623 9 117 . 1 . 1 84 84 SER H H 1 8.775869902 . . . . . . . . 68 SER H . 53623 9 118 . 1 . 1 84 84 SER N N 15 127.266964 . . . . . . . . 68 SER N . 53623 9 119 . 1 . 1 85 85 SER H H 1 9.782423982 . . . . . . . . 69 SER H . 53623 9 120 . 1 . 1 85 85 SER N N 15 123.463338 . . . . . . . . 69 SER N . 53623 9 121 . 1 . 1 86 86 ALA H H 1 8.486764626 . . . . . . . . 70 ALA H . 53623 9 122 . 1 . 1 86 86 ALA N N 15 132.193704 . . . . . . . . 70 ALA N . 53623 9 123 . 1 . 1 87 87 LYS H H 1 6.969586008 . . . . . . . . 71 LYS H . 53623 9 124 . 1 . 1 87 87 LYS N N 15 113.8102281 . . . . . . . . 71 LYS N . 53623 9 125 . 1 . 1 88 88 ALA H H 1 7.669033772 . . . . . . . . 72 ALA H . 53623 9 126 . 1 . 1 88 88 ALA N N 15 124.2527124 . . . . . . . . 72 ALA N . 53623 9 127 . 1 . 1 89 89 ARG H H 1 7.997281088 . . . . . . . . 73 ARG H . 53623 9 128 . 1 . 1 89 89 ARG N N 15 115.1994769 . . . . . . . . 73 ARG N . 53623 9 129 . 1 . 1 91 91 ASP H H 1 7.088913136 . . . . . . . . 75 ASP H . 53623 9 130 . 1 . 1 91 91 ASP N N 15 118.6393204 . . . . . . . . 75 ASP N . 53623 9 131 . 1 . 1 92 92 LEU H H 1 8.699339836 . . . . . . . . 76 LEU H . 53623 9 132 . 1 . 1 92 92 LEU N N 15 125.6404841 . . . . . . . . 76 LEU N . 53623 9 133 . 1 . 1 93 93 GLY H H 1 8.22807294 . . . . . . . . 77 GLY H . 53623 9 134 . 1 . 1 93 93 GLY N N 15 108.8431716 . . . . . . . . 77 GLY N . 53623 9 135 . 1 . 1 94 94 ALA H H 1 8.041013258 . . . . . . . . 78 ALA H . 53623 9 136 . 1 . 1 94 94 ALA N N 15 119.2008029 . . . . . . . . 78 ALA N . 53623 9 137 . 1 . 1 95 95 PHE H H 1 8.851526231 . . . . . . . . 79 PHE H . 53623 9 138 . 1 . 1 95 95 PHE N N 15 117.7341557 . . . . . . . . 79 PHE N . 53623 9 139 . 1 . 1 96 96 SER H H 1 8.402839054 . . . . . . . . 80 SER H . 53623 9 140 . 1 . 1 96 96 SER N N 15 113.8891046 . . . . . . . . 80 SER N . 53623 9 141 . 1 . 1 97 97 ARG H H 1 8.841299487 . . . . . . . . 81 ARG H . 53623 9 142 . 1 . 1 97 97 ARG N N 15 121.3943551 . . . . . . . . 81 ARG N . 53623 9 143 . 1 . 1 99 99 GLN H H 1 7.784530344 . . . . . . . . 83 GLN H . 53623 9 144 . 1 . 1 99 99 GLN N N 15 118.9241073 . . . . . . . . 83 GLN N . 53623 9 145 . 1 . 1 100 100 MET H H 1 9.03299369 . . . . . . . . 84 MET H . 53623 9 146 . 1 . 1 100 100 MET N N 15 118.2062495 . . . . . . . . 84 MET N . 53623 9 147 . 1 . 1 101 101 GLN H H 1 8.410272215 . . . . . . . . 85 GLN H . 53623 9 148 . 1 . 1 101 101 GLN N N 15 118.4111618 . . . . . . . . 85 GLN N . 53623 9 149 . 1 . 1 104 104 PHE H H 1 6.893323305 . . . . . . . . 88 PHE H . 53623 9 150 . 1 . 1 104 104 PHE N N 15 116.3666983 . . . . . . . . 88 PHE N . 53623 9 151 . 1 . 1 105 105 GLU H H 1 8.661561094 . . . . . . . . 89 GLU H . 53623 9 152 . 1 . 1 105 105 GLU N N 15 123.0934579 . . . . . . . . 89 GLU N . 53623 9 153 . 1 . 1 106 106 ASP H H 1 9.08303433 . . . . . . . . 90 ASP H . 53623 9 154 . 1 . 1 106 106 ASP N N 15 118.792408 . . . . . . . . 90 ASP N . 53623 9 155 . 1 . 1 107 107 ALA H H 1 7.057388557 . . . . . . . . 91 ALA H . 53623 9 156 . 1 . 1 107 107 ALA N N 15 118.9804353 . . . . . . . . 91 ALA N . 53623 9 157 . 1 . 1 108 108 SER H H 1 7.844719265 . . . . . . . . 92 SER H . 53623 9 158 . 1 . 1 108 108 SER N N 15 113.8208482 . . . . . . . . 92 SER N . 53623 9 159 . 1 . 1 109 109 PHE H H 1 8.17676338 . . . . . . . . 93 PHE H . 53623 9 160 . 1 . 1 109 109 PHE N N 15 115.1300374 . . . . . . . . 93 PHE N . 53623 9 161 . 1 . 1 110 110 ALA H H 1 6.905173505 . . . . . . . . 94 ALA H . 53623 9 162 . 1 . 1 110 110 ALA N N 15 118.9957769 . . . . . . . . 94 ALA N . 53623 9 163 . 1 . 1 111 111 LEU H H 1 6.863990362 . . . . . . . . 95 LEU H . 53623 9 164 . 1 . 1 111 111 LEU N N 15 120.0602237 . . . . . . . . 95 LEU N . 53623 9 165 . 1 . 1 112 112 ARG H H 1 8.7885025 . . . . . . . . 96 ARG H . 53623 9 166 . 1 . 1 112 112 ARG N N 15 122.0522001 . . . . . . . . 96 ARG N . 53623 9 167 . 1 . 1 113 113 THR H H 1 8.411253052 . . . . . . . . 97 THR H . 53623 9 168 . 1 . 1 113 113 THR N N 15 116.9793797 . . . . . . . . 97 THR N . 53623 9 169 . 1 . 1 114 114 GLY H H 1 8.862974858 . . . . . . . . 98 GLY H . 53623 9 170 . 1 . 1 114 114 GLY N N 15 115.5322809 . . . . . . . . 98 GLY N . 53623 9 171 . 1 . 1 115 115 GLU H H 1 8.084361641 . . . . . . . . 99 GLU H . 53623 9 172 . 1 . 1 115 115 GLU N N 15 122.0832908 . . . . . . . . 99 GLU N . 53623 9 173 . 1 . 1 116 116 MET H H 1 8.158860381 . . . . . . . . 100 MET H . 53623 9 174 . 1 . 1 116 116 MET N N 15 123.0643785 . . . . . . . . 100 MET N . 53623 9 175 . 1 . 1 117 117 SER H H 1 9.622958458 . . . . . . . . 101 SER H . 53623 9 176 . 1 . 1 117 117 SER N N 15 123.5587618 . . . . . . . . 101 SER N . 53623 9 177 . 1 . 1 118 118 GLY H H 1 7.705918134 0 . . . . . . . 102 GLY H . 53623 9 178 . 1 . 1 118 118 GLY N N 15 103.1167464 . . . . . . . . 102 GLY N . 53623 9 179 . 1 . 1 120 120 VAL H H 1 9.149730095 . . . . . . . . 104 VAL H . 53623 9 180 . 1 . 1 120 120 VAL N N 15 127.3744768 . . . . . . . . 104 VAL N . 53623 9 181 . 1 . 1 121 121 PHE H H 1 9.037010546 . . . . . . . . 105 PHE H . 53623 9 182 . 1 . 1 121 121 PHE N N 15 127.9018832 . . . . . . . . 105 PHE N . 53623 9 183 . 1 . 1 122 122 THR H H 1 8.988446769 . . . . . . . . 106 THR H . 53623 9 184 . 1 . 1 122 122 THR N N 15 112.7472729 . . . . . . . . 106 THR N . 53623 9 185 . 1 . 1 123 123 ASP H H 1 8.926999635 . . . . . . . . 107 ASP H . 53623 9 186 . 1 . 1 123 123 ASP N N 15 117.691257 . . . . . . . . 107 ASP N . 53623 9 187 . 1 . 1 124 124 SER H H 1 9.010179506 . . . . . . . . 108 SER H . 53623 9 188 . 1 . 1 124 124 SER N N 15 114.844598 . . . . . . . . 108 SER N . 53623 9 189 . 1 . 1 125 125 GLY H H 1 7.609607512 . . . . . . . . 109 GLY H . 53623 9 190 . 1 . 1 125 125 GLY N N 15 110.3700021 . . . . . . . . 109 GLY N . 53623 9 191 . 1 . 1 126 126 ILE H H 1 8.240402715 . . . . . . . . 110 ILE H . 53623 9 192 . 1 . 1 126 126 ILE N N 15 123.3118064 . . . . . . . . 110 ILE N . 53623 9 193 . 1 . 1 127 127 HIS H H 1 9.848149011 . . . . . . . . 111 HIS H . 53623 9 194 . 1 . 1 127 127 HIS N N 15 124.6539885 . . . . . . . . 111 HIS N . 53623 9 195 . 1 . 1 128 128 ILE H H 1 8.473510097 . . . . . . . . 112 ILE H . 53623 9 196 . 1 . 1 128 128 ILE N N 15 115.7942271 . . . . . . . . 112 ILE N . 53623 9 197 . 1 . 1 129 129 ILE H H 1 8.699339836 . . . . . . . . 113 ILE H . 53623 9 198 . 1 . 1 129 129 ILE N N 15 125.6404841 . . . . . . . . 113 ILE N . 53623 9 199 . 1 . 1 130 130 LEU H H 1 8.735705419 . . . . . . . . 114 LEU H . 53623 9 200 . 1 . 1 130 130 LEU N N 15 128.7533345 . . . . . . . . 114 LEU N . 53623 9 201 . 1 . 1 131 131 ARG H H 1 8.007262816 . . . . . . . . 115 ARG H . 53623 9 202 . 1 . 1 131 131 ARG N N 15 127.3913633 . . . . . . . . 115 ARG N . 53623 9 203 . 1 . 1 132 132 THR H H 1 9.000330103 . . . . . . . . 116 THR H . 53623 9 204 . 1 . 1 132 132 THR N N 15 120.9749741 . . . . . . . . 116 THR N . 53623 9 205 . 1 . 1 133 133 GLU H H 1 7.88574337 . . . . . . . . 117 GLU H . 53623 9 206 . 1 . 1 133 133 GLU N N 15 126.1283196 . . . . . . . . 117 GLU N . 53623 9 stop_ save_