data_52184 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52184 _Entry.Title ; SIRT1 109-233 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-19 _Entry.Accession_date 2023-10-19 _Entry.Last_release_date 2023-10-19 _Entry.Original_release_date 2023-10-19 _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 Troy Krzysiak . C. . . 52184 2 Angela Gronenborn . M. . . 52184 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52184 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 52184 '15N chemical shifts' 60 52184 '1H chemical shifts' 60 52184 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 . . 2024-08-28 . original BMRB . 52184 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52178 'SIRT1 1-54' 52184 BMRB 52181 'SIRT1 1-84' 52184 BMRB 52182 'SIRT1 1-124' 52184 BMRB 52183 'SIRT1 141-233' 52184 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52184 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38533551 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Inhibitory protein-protein interactions of the SIRT1 deacetylase are choreographed by post-translational modification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 33 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e4938 _Citation.Page_last e4938 _Citation.Year 2024 _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 Troy Krzysiak T. C. . . 52184 1 2 You-Jin Choi Y. J. . . 52184 1 3 'Yong Joon' Kim Y. J. . . 52184 1 4 Yunhan Yang Y. . . . 52184 1 5 Christopher DeHaven C. . . . 52184 1 6 Lariah Thompson L. . . . 52184 1 7 Ryan Ponticelli R. . . . 52184 1 8 Mara Mermigos M. M. . . 52184 1 9 Laurel Thomas L. . . . 52184 1 10 Andrea Marquez A. . . . 52184 1 11 Ian Sipula I. . . . 52184 1 12 'Jongsook Kim' Kemper J. K. . . 52184 1 13 Michael Jurczak M. . . . 52184 1 14 Gary Thomas G. . . . 52184 1 15 Angela Gronenborn A. M. . . 52184 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52184 _Assembly.ID 1 _Assembly.Name 'SIRT1 109-233' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SIRT1 109-233' 1 $entity_1 . . yes native no no . . . 52184 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52184 _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 ; SGPSREPPLADNLYDEDDDD EGEEEEEAAAAAIGYRDNLL FGDEIITNGFHSCESDEEDR ASHASSSDWTPRPRIGPYTF VQQHLMIGTDPRTILKDLLP ETIPPPELDDMTLWQIVINI LSEPPK ; _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 126 _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 1 108 SER . 52184 1 2 109 GLY . 52184 1 3 110 PRO . 52184 1 4 111 SER . 52184 1 5 112 ARG . 52184 1 6 113 GLU . 52184 1 7 114 PRO . 52184 1 8 115 PRO . 52184 1 9 116 LEU . 52184 1 10 117 ALA . 52184 1 11 118 ASP . 52184 1 12 119 ASN . 52184 1 13 120 LEU . 52184 1 14 121 TYR . 52184 1 15 122 ASP . 52184 1 16 123 GLU . 52184 1 17 124 ASP . 52184 1 18 125 ASP . 52184 1 19 126 ASP . 52184 1 20 127 ASP . 52184 1 21 128 GLU . 52184 1 22 129 GLY . 52184 1 23 130 GLU . 52184 1 24 131 GLU . 52184 1 25 132 GLU . 52184 1 26 133 GLU . 52184 1 27 134 GLU . 52184 1 28 135 ALA . 52184 1 29 136 ALA . 52184 1 30 137 ALA . 52184 1 31 138 ALA . 52184 1 32 139 ALA . 52184 1 33 140 ILE . 52184 1 34 141 GLY . 52184 1 35 142 TYR . 52184 1 36 143 ARG . 52184 1 37 144 ASP . 52184 1 38 145 ASN . 52184 1 39 146 LEU . 52184 1 40 147 LEU . 52184 1 41 148 PHE . 52184 1 42 149 GLY . 52184 1 43 150 ASP . 52184 1 44 151 GLU . 52184 1 45 152 ILE . 52184 1 46 153 ILE . 52184 1 47 154 THR . 52184 1 48 155 ASN . 52184 1 49 156 GLY . 52184 1 50 157 PHE . 52184 1 51 158 HIS . 52184 1 52 159 SER . 52184 1 53 160 CYS . 52184 1 54 161 GLU . 52184 1 55 162 SER . 52184 1 56 163 ASP . 52184 1 57 164 GLU . 52184 1 58 165 GLU . 52184 1 59 166 ASP . 52184 1 60 167 ARG . 52184 1 61 168 ALA . 52184 1 62 169 SER . 52184 1 63 170 HIS . 52184 1 64 171 ALA . 52184 1 65 172 SER . 52184 1 66 173 SER . 52184 1 67 174 SER . 52184 1 68 175 ASP . 52184 1 69 176 TRP . 52184 1 70 177 THR . 52184 1 71 178 PRO . 52184 1 72 179 ARG . 52184 1 73 180 PRO . 52184 1 74 181 ARG . 52184 1 75 182 ILE . 52184 1 76 183 GLY . 52184 1 77 184 PRO . 52184 1 78 185 TYR . 52184 1 79 186 THR . 52184 1 80 187 PHE . 52184 1 81 188 VAL . 52184 1 82 189 GLN . 52184 1 83 190 GLN . 52184 1 84 191 HIS . 52184 1 85 192 LEU . 52184 1 86 193 MET . 52184 1 87 194 ILE . 52184 1 88 195 GLY . 52184 1 89 196 THR . 52184 1 90 197 ASP . 52184 1 91 198 PRO . 52184 1 92 199 ARG . 52184 1 93 200 THR . 52184 1 94 201 ILE . 52184 1 95 202 LEU . 52184 1 96 203 LYS . 52184 1 97 204 ASP . 52184 1 98 205 LEU . 52184 1 99 206 LEU . 52184 1 100 207 PRO . 52184 1 101 208 GLU . 52184 1 102 209 THR . 52184 1 103 210 ILE . 52184 1 104 211 PRO . 52184 1 105 212 PRO . 52184 1 106 213 PRO . 52184 1 107 214 GLU . 52184 1 108 215 LEU . 52184 1 109 216 ASP . 52184 1 110 217 ASP . 52184 1 111 218 MET . 52184 1 112 219 THR . 52184 1 113 220 LEU . 52184 1 114 221 TRP . 52184 1 115 222 GLN . 52184 1 116 223 ILE . 52184 1 117 224 VAL . 52184 1 118 225 ILE . 52184 1 119 226 ASN . 52184 1 120 227 ILE . 52184 1 121 228 LEU . 52184 1 122 229 SER . 52184 1 123 230 GLU . 52184 1 124 231 PRO . 52184 1 125 232 PRO . 52184 1 126 233 LYS . 52184 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 . SER 1 1 52184 1 . GLY 2 2 52184 1 . PRO 3 3 52184 1 . SER 4 4 52184 1 . ARG 5 5 52184 1 . GLU 6 6 52184 1 . PRO 7 7 52184 1 . PRO 8 8 52184 1 . LEU 9 9 52184 1 . ALA 10 10 52184 1 . ASP 11 11 52184 1 . ASN 12 12 52184 1 . LEU 13 13 52184 1 . TYR 14 14 52184 1 . ASP 15 15 52184 1 . GLU 16 16 52184 1 . ASP 17 17 52184 1 . ASP 18 18 52184 1 . ASP 19 19 52184 1 . ASP 20 20 52184 1 . GLU 21 21 52184 1 . GLY 22 22 52184 1 . GLU 23 23 52184 1 . GLU 24 24 52184 1 . GLU 25 25 52184 1 . GLU 26 26 52184 1 . GLU 27 27 52184 1 . ALA 28 28 52184 1 . ALA 29 29 52184 1 . ALA 30 30 52184 1 . ALA 31 31 52184 1 . ALA 32 32 52184 1 . ILE 33 33 52184 1 . GLY 34 34 52184 1 . TYR 35 35 52184 1 . ARG 36 36 52184 1 . ASP 37 37 52184 1 . ASN 38 38 52184 1 . LEU 39 39 52184 1 . LEU 40 40 52184 1 . PHE 41 41 52184 1 . GLY 42 42 52184 1 . ASP 43 43 52184 1 . GLU 44 44 52184 1 . ILE 45 45 52184 1 . ILE 46 46 52184 1 . THR 47 47 52184 1 . ASN 48 48 52184 1 . GLY 49 49 52184 1 . PHE 50 50 52184 1 . HIS 51 51 52184 1 . SER 52 52 52184 1 . CYS 53 53 52184 1 . GLU 54 54 52184 1 . SER 55 55 52184 1 . ASP 56 56 52184 1 . GLU 57 57 52184 1 . GLU 58 58 52184 1 . ASP 59 59 52184 1 . ARG 60 60 52184 1 . ALA 61 61 52184 1 . SER 62 62 52184 1 . HIS 63 63 52184 1 . ALA 64 64 52184 1 . SER 65 65 52184 1 . SER 66 66 52184 1 . SER 67 67 52184 1 . ASP 68 68 52184 1 . TRP 69 69 52184 1 . THR 70 70 52184 1 . PRO 71 71 52184 1 . ARG 72 72 52184 1 . PRO 73 73 52184 1 . ARG 74 74 52184 1 . ILE 75 75 52184 1 . GLY 76 76 52184 1 . PRO 77 77 52184 1 . TYR 78 78 52184 1 . THR 79 79 52184 1 . PHE 80 80 52184 1 . VAL 81 81 52184 1 . GLN 82 82 52184 1 . GLN 83 83 52184 1 . HIS 84 84 52184 1 . LEU 85 85 52184 1 . MET 86 86 52184 1 . ILE 87 87 52184 1 . GLY 88 88 52184 1 . THR 89 89 52184 1 . ASP 90 90 52184 1 . PRO 91 91 52184 1 . ARG 92 92 52184 1 . THR 93 93 52184 1 . ILE 94 94 52184 1 . LEU 95 95 52184 1 . LYS 96 96 52184 1 . ASP 97 97 52184 1 . LEU 98 98 52184 1 . LEU 99 99 52184 1 . PRO 100 100 52184 1 . GLU 101 101 52184 1 . THR 102 102 52184 1 . ILE 103 103 52184 1 . PRO 104 104 52184 1 . PRO 105 105 52184 1 . PRO 106 106 52184 1 . GLU 107 107 52184 1 . LEU 108 108 52184 1 . ASP 109 109 52184 1 . ASP 110 110 52184 1 . MET 111 111 52184 1 . THR 112 112 52184 1 . LEU 113 113 52184 1 . TRP 114 114 52184 1 . GLN 115 115 52184 1 . ILE 116 116 52184 1 . VAL 117 117 52184 1 . ILE 118 118 52184 1 . ASN 119 119 52184 1 . ILE 120 120 52184 1 . LEU 121 121 52184 1 . SER 122 122 52184 1 . GLU 123 123 52184 1 . PRO 124 124 52184 1 . PRO 125 125 52184 1 . LYS 126 126 52184 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52184 _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 . . . . . . . . . . . . . 52184 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 52184 _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 . . pET41 . . 'The linker between the GST and protein of interest has been shortened and an tEV site is included' 52184 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52184 _Sample.ID 1 _Sample.Name 'SIRT1 109-233' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SIRT1 109-233' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 52184 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52184 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52184 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52184 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52184 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard NMR Buffer' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 52184 1 pH 7 . pH 52184 1 pressure 1 . atm 52184 1 temperature 298 . K 52184 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52184 _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 . 52184 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52184 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52184 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52184 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52184 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52184 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52184 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52184 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52184 1 3 '3C HNCOCACB' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52184 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52184 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52184 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 52184 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52184 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52184 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52184 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 52184 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SIRT1 109-233 1H15N13C Assignments' _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 '3D HNCACB' . . . 52184 1 3 '3C HNCOCACB' . . . 52184 1 4 '3D HNCO' . . . 52184 1 5 '3D HNCACO' . . . 52184 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52184 1 2 $software_2 . . 52184 1 3 $software_3 . . 52184 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 4 4 SER H H 1 8.456 0.020 . 1 . . . . . 111 SER H . 52184 1 2 . 1 . 1 4 4 SER C C 13 174.524 0.3 . 1 . . . . . 111 SER C . 52184 1 3 . 1 . 1 4 4 SER CA C 13 58.395 0.3 . 1 . . . . . 111 SER CA . 52184 1 4 . 1 . 1 4 4 SER CB C 13 63.824 0.3 . 1 . . . . . 111 SER CB . 52184 1 5 . 1 . 1 4 4 SER N N 15 116.469 0.3 . 1 . . . . . 111 SER N . 52184 1 6 . 1 . 1 5 5 ARG H H 1 8.425 0.020 . 1 . . . . . 112 ARG H . 52184 1 7 . 1 . 1 5 5 ARG C C 13 175.264 0.3 . 1 . . . . . 112 ARG C . 52184 1 8 . 1 . 1 5 5 ARG CA C 13 55.741 0.3 . 1 . . . . . 112 ARG CA . 52184 1 9 . 1 . 1 5 5 ARG CB C 13 30.839 0.3 . 1 . . . . . 112 ARG CB . 52184 1 10 . 1 . 1 5 5 ARG N N 15 123.112 0.3 . 1 . . . . . 112 ARG N . 52184 1 11 . 1 . 1 6 6 GLU H H 1 8.248 0.020 . 1 . . . . . 113 GLU H . 52184 1 12 . 1 . 1 6 6 GLU C C 13 173.626 0.3 . 1 . . . . . 113 GLU C . 52184 1 13 . 1 . 1 6 6 GLU CA C 13 57.407 0.3 . 1 . . . . . 113 GLU CA . 52184 1 14 . 1 . 1 6 6 GLU CB C 13 29.857 0.3 . 1 . . . . . 113 GLU CB . 52184 1 15 . 1 . 1 6 6 GLU N N 15 122.661 0.3 . 1 . . . . . 113 GLU N . 52184 1 16 . 1 . 1 9 9 LEU H H 1 8.596 0.020 . 1 . . . . . 116 LEU H . 52184 1 17 . 1 . 1 9 9 LEU C C 13 176.885 0.3 . 1 . . . . . 116 LEU C . 52184 1 18 . 1 . 1 9 9 LEU CA C 13 55.340 0.3 . 1 . . . . . 116 LEU CA . 52184 1 19 . 1 . 1 9 9 LEU CB C 13 41.873 0.3 . 1 . . . . . 116 LEU CB . 52184 1 20 . 1 . 1 9 9 LEU N N 15 124.931 0.3 . 1 . . . . . 116 LEU N . 52184 1 21 . 1 . 1 10 10 ALA H H 1 8.146 0.020 . 1 . . . . . 117 ALA H . 52184 1 22 . 1 . 1 10 10 ALA C C 13 177.055 0.3 . 1 . . . . . 117 ALA C . 52184 1 23 . 1 . 1 10 10 ALA CA C 13 52.184 0.3 . 1 . . . . . 117 ALA CA . 52184 1 24 . 1 . 1 10 10 ALA CB C 13 19.593 0.3 . 1 . . . . . 117 ALA CB . 52184 1 25 . 1 . 1 10 10 ALA N N 15 123.894 0.3 . 1 . . . . . 117 ALA N . 52184 1 26 . 1 . 1 11 11 ASP H H 1 8.227 0.020 . 1 . . . . . 118 ASP H . 52184 1 27 . 1 . 1 11 11 ASP C C 13 175.814 0.3 . 1 . . . . . 118 ASP C . 52184 1 28 . 1 . 1 11 11 ASP CA C 13 54.473 0.3 . 1 . . . . . 118 ASP CA . 52184 1 29 . 1 . 1 11 11 ASP CB C 13 41.104 0.3 . 1 . . . . . 118 ASP CB . 52184 1 30 . 1 . 1 11 11 ASP N N 15 118.883 0.3 . 1 . . . . . 118 ASP N . 52184 1 31 . 1 . 1 12 12 ASN H H 1 8.272 0.020 . 1 . . . . . 119 ASN H . 52184 1 32 . 1 . 1 12 12 ASN C C 13 174.736 0.3 . 1 . . . . . 119 ASN C . 52184 1 33 . 1 . 1 12 12 ASN CA C 13 53.217 0.3 . 1 . . . . . 119 ASN CA . 52184 1 34 . 1 . 1 12 12 ASN CB C 13 38.700 0.3 . 1 . . . . . 119 ASN CB . 52184 1 35 . 1 . 1 12 12 ASN N N 15 117.869 0.3 . 1 . . . . . 119 ASN N . 52184 1 36 . 1 . 1 13 13 LEU H H 1 8.095 0.020 . 1 . . . . . 120 LEU H . 52184 1 37 . 1 . 1 13 13 LEU C C 13 176.794 0.3 . 1 . . . . . 120 LEU C . 52184 1 38 . 1 . 1 13 13 LEU CA C 13 55.334 0.3 . 1 . . . . . 120 LEU CA . 52184 1 39 . 1 . 1 13 13 LEU CB C 13 42.194 0.3 . 1 . . . . . 120 LEU CB . 52184 1 40 . 1 . 1 13 13 LEU N N 15 121.999 0.3 . 1 . . . . . 120 LEU N . 52184 1 41 . 1 . 1 14 14 TYR H H 1 8.076 0.020 . 1 . . . . . 121 TYR H . 52184 1 42 . 1 . 1 14 14 TYR C C 13 175.193 0.3 . 1 . . . . . 121 TYR C . 52184 1 43 . 1 . 1 14 14 TYR CA C 13 57.365 0.3 . 1 . . . . . 121 TYR CA . 52184 1 44 . 1 . 1 14 14 TYR CB C 13 38.811 0.3 . 1 . . . . . 121 TYR CB . 52184 1 45 . 1 . 1 14 14 TYR N N 15 120.016 0.3 . 1 . . . . . 121 TYR N . 52184 1 46 . 1 . 1 15 15 ASP H H 1 8.248 0.020 . 1 . . . . . 122 ASP H . 52184 1 47 . 1 . 1 15 15 ASP C C 13 175.866 0.3 . 1 . . . . . 122 ASP C . 52184 1 48 . 1 . 1 15 15 ASP CA C 13 54.186 0.3 . 1 . . . . . 122 ASP CA . 52184 1 49 . 1 . 1 15 15 ASP CB C 13 41.448 0.3 . 1 . . . . . 122 ASP CB . 52184 1 50 . 1 . 1 15 15 ASP N N 15 122.506 0.3 . 1 . . . . . 122 ASP N . 52184 1 51 . 1 . 1 16 16 GLU H H 1 8.282 0.020 . 1 . . . . . 123 GLU H . 52184 1 52 . 1 . 1 16 16 GLU C C 13 176.065 0.3 . 1 . . . . . 123 GLU C . 52184 1 53 . 1 . 1 16 16 GLU CA C 13 56.501 0.3 . 1 . . . . . 123 GLU CA . 52184 1 54 . 1 . 1 16 16 GLU CB C 13 30.448 0.3 . 1 . . . . . 123 GLU CB . 52184 1 55 . 1 . 1 16 16 GLU N N 15 121.289 0.3 . 1 . . . . . 123 GLU N . 52184 1 56 . 1 . 1 17 17 ASP H H 1 8.406 0.020 . 1 . . . . . 124 ASP H . 52184 1 57 . 1 . 1 17 17 ASP C C 13 175.849 0.3 . 1 . . . . . 124 ASP C . 52184 1 58 . 1 . 1 17 17 ASP CA C 13 54.418 0.3 . 1 . . . . . 124 ASP CA . 52184 1 59 . 1 . 1 17 17 ASP CB C 13 41.360 0.3 . 1 . . . . . 124 ASP CB . 52184 1 60 . 1 . 1 17 17 ASP N N 15 121.507 0.3 . 1 . . . . . 124 ASP N . 52184 1 61 . 1 . 1 20 20 ASP H H 1 8.335 0.020 . 1 . . . . . 127 ASP H . 52184 1 62 . 1 . 1 20 20 ASP C C 13 176.330 0.3 . 1 . . . . . 127 ASP C . 52184 1 63 . 1 . 1 20 20 ASP CA C 13 54.290 0.3 . 1 . . . . . 127 ASP CA . 52184 1 64 . 1 . 1 20 20 ASP CB C 13 41.314 0.3 . 1 . . . . . 127 ASP CB . 52184 1 65 . 1 . 1 20 20 ASP N N 15 121.273 0.3 . 1 . . . . . 127 ASP N . 52184 1 66 . 1 . 1 21 21 GLU H H 1 8.439 0.020 . 1 . . . . . 128 GLU H . 52184 1 67 . 1 . 1 21 21 GLU C C 13 177.026 0.3 . 1 . . . . . 128 GLU C . 52184 1 68 . 1 . 1 21 21 GLU CA C 13 56.787 0.3 . 1 . . . . . 128 GLU CA . 52184 1 69 . 1 . 1 21 21 GLU CB C 13 30.150 0.3 . 1 . . . . . 128 GLU CB . 52184 1 70 . 1 . 1 21 21 GLU N N 15 121.941 0.3 . 1 . . . . . 128 GLU N . 52184 1 71 . 1 . 1 22 22 GLY H H 1 8.458 0.020 . 1 . . . . . 129 GLY H . 52184 1 72 . 1 . 1 22 22 GLY C C 13 173.950 0.3 . 1 . . . . . 129 GLY C . 52184 1 73 . 1 . 1 22 22 GLY CA C 13 45.227 0.3 . 1 . . . . . 129 GLY CA . 52184 1 74 . 1 . 1 22 22 GLY N N 15 109.875 0.3 . 1 . . . . . 129 GLY N . 52184 1 75 . 1 . 1 23 23 GLU H H 1 8.315 0.020 . 1 . . . . . 130 GLU H . 52184 1 76 . 1 . 1 23 23 GLU C C 13 176.490 0.3 . 1 . . . . . 130 GLU C . 52184 1 77 . 1 . 1 23 23 GLU CA C 13 56.185 0.3 . 1 . . . . . 130 GLU CA . 52184 1 78 . 1 . 1 23 23 GLU CB C 13 30.518 0.3 . 1 . . . . . 130 GLU CB . 52184 1 79 . 1 . 1 23 23 GLU N N 15 120.579 0.3 . 1 . . . . . 130 GLU N . 52184 1 80 . 1 . 1 24 24 GLU H H 1 8.553 0.020 . 1 . . . . . 131 GLU H . 52184 1 81 . 1 . 1 24 24 GLU C C 13 176.513 0.3 . 1 . . . . . 131 GLU C . 52184 1 82 . 1 . 1 24 24 GLU CA C 13 56.545 0.3 . 1 . . . . . 131 GLU CA . 52184 1 83 . 1 . 1 24 24 GLU CB C 13 30.437 0.3 . 1 . . . . . 131 GLU CB . 52184 1 84 . 1 . 1 24 24 GLU N N 15 122.583 0.3 . 1 . . . . . 131 GLU N . 52184 1 85 . 1 . 1 27 27 GLU H H 1 8.536 0.020 . 1 . . . . . 134 GLU H . 52184 1 86 . 1 . 1 27 27 GLU C C 13 176.513 0.3 . 1 . . . . . 134 GLU C . 52184 1 87 . 1 . 1 27 27 GLU CA C 13 56.772 0.3 . 1 . . . . . 134 GLU CA . 52184 1 88 . 1 . 1 27 27 GLU CB C 13 30.344 0.3 . 1 . . . . . 134 GLU CB . 52184 1 89 . 1 . 1 27 27 GLU N N 15 122.921 0.3 . 1 . . . . . 134 GLU N . 52184 1 90 . 1 . 1 28 28 ALA H H 1 8.359 0.020 . 1 . . . . . 135 ALA H . 52184 1 91 . 1 . 1 28 28 ALA C C 13 177.878 0.3 . 1 . . . . . 135 ALA C . 52184 1 92 . 1 . 1 28 28 ALA CA C 13 52.776 0.3 . 1 . . . . . 135 ALA CA . 52184 1 93 . 1 . 1 28 28 ALA CB C 13 18.912 0.3 . 1 . . . . . 135 ALA CB . 52184 1 94 . 1 . 1 28 28 ALA N N 15 125.626 0.3 . 1 . . . . . 135 ALA N . 52184 1 95 . 1 . 1 29 29 ALA H H 1 8.232 0.020 . 1 . . . . . 136 ALA H . 52184 1 96 . 1 . 1 29 29 ALA C C 13 178.107 0.3 . 1 . . . . . 136 ALA C . 52184 1 97 . 1 . 1 29 29 ALA CA C 13 52.947 0.3 . 1 . . . . . 136 ALA CA . 52184 1 98 . 1 . 1 29 29 ALA CB C 13 18.902 0.3 . 1 . . . . . 136 ALA CB . 52184 1 99 . 1 . 1 29 29 ALA N N 15 123.191 0.3 . 1 . . . . . 136 ALA N . 52184 1 100 . 1 . 1 30 30 ALA H H 1 8.110 0.020 . 1 . . . . . 137 ALA H . 52184 1 101 . 1 . 1 30 30 ALA C C 13 177.985 0.3 . 1 . . . . . 137 ALA C . 52184 1 102 . 1 . 1 30 30 ALA CA C 13 52.898 0.3 . 1 . . . . . 137 ALA CA . 52184 1 103 . 1 . 1 30 30 ALA CB C 13 18.796 0.3 . 1 . . . . . 137 ALA CB . 52184 1 104 . 1 . 1 30 30 ALA N N 15 122.531 0.3 . 1 . . . . . 137 ALA N . 52184 1 105 . 1 . 1 31 31 ALA H H 1 8.070 0.020 . 1 . . . . . 138 ALA H . 52184 1 106 . 1 . 1 31 31 ALA C C 13 177.704 0.3 . 1 . . . . . 138 ALA C . 52184 1 107 . 1 . 1 31 31 ALA CA C 13 52.655 0.3 . 1 . . . . . 138 ALA CA . 52184 1 108 . 1 . 1 31 31 ALA CB C 13 18.957 0.3 . 1 . . . . . 138 ALA CB . 52184 1 109 . 1 . 1 31 31 ALA N N 15 122.390 0.3 . 1 . . . . . 138 ALA N . 52184 1 110 . 1 . 1 32 32 ALA H H 1 8.049 0.020 . 1 . . . . . 139 ALA H . 52184 1 111 . 1 . 1 32 32 ALA C C 13 177.901 0.3 . 1 . . . . . 139 ALA C . 52184 1 112 . 1 . 1 32 32 ALA CA C 13 52.535 0.3 . 1 . . . . . 139 ALA CA . 52184 1 113 . 1 . 1 32 32 ALA CB C 13 19.012 0.3 . 1 . . . . . 139 ALA CB . 52184 1 114 . 1 . 1 32 32 ALA N N 15 122.634 0.3 . 1 . . . . . 139 ALA N . 52184 1 115 . 1 . 1 33 33 ILE H H 1 7.974 0.020 . 1 . . . . . 140 ILE H . 52184 1 116 . 1 . 1 33 33 ILE C C 13 176.796 0.3 . 1 . . . . . 140 ILE C . 52184 1 117 . 1 . 1 33 33 ILE CA C 13 61.760 0.3 . 1 . . . . . 140 ILE CA . 52184 1 118 . 1 . 1 33 33 ILE CB C 13 38.522 0.3 . 1 . . . . . 140 ILE CB . 52184 1 119 . 1 . 1 33 33 ILE N N 15 119.622 0.3 . 1 . . . . . 140 ILE N . 52184 1 120 . 1 . 1 34 34 GLY H H 1 8.334 0.020 . 1 . . . . . 141 GLY H . 52184 1 121 . 1 . 1 34 34 GLY C C 13 173.834 0.3 . 1 . . . . . 141 GLY C . 52184 1 122 . 1 . 1 34 34 GLY CA C 13 45.234 0.3 . 1 . . . . . 141 GLY CA . 52184 1 123 . 1 . 1 34 34 GLY N N 15 111.913 0.3 . 1 . . . . . 141 GLY N . 52184 1 124 . 1 . 1 35 35 TYR H H 1 8.008 0.020 . 1 . . . . . 142 TYR H . 52184 1 125 . 1 . 1 35 35 TYR C C 13 175.803 0.3 . 1 . . . . . 142 TYR C . 52184 1 126 . 1 . 1 35 35 TYR CA C 13 58.381 0.3 . 1 . . . . . 142 TYR CA . 52184 1 127 . 1 . 1 35 35 TYR CB C 13 38.701 0.3 . 1 . . . . . 142 TYR CB . 52184 1 128 . 1 . 1 35 35 TYR N N 15 120.322 0.3 . 1 . . . . . 142 TYR N . 52184 1 129 . 1 . 1 36 36 ARG H H 1 8.099 0.020 . 1 . . . . . 143 ARG H . 52184 1 130 . 1 . 1 36 36 ARG C C 13 175.543 0.3 . 1 . . . . . 143 ARG C . 52184 1 131 . 1 . 1 36 36 ARG CA C 13 56.055 0.3 . 1 . . . . . 143 ARG CA . 52184 1 132 . 1 . 1 36 36 ARG CB C 13 30.967 0.3 . 1 . . . . . 143 ARG CB . 52184 1 133 . 1 . 1 36 36 ARG N N 15 122.614 0.3 . 1 . . . . . 143 ARG N . 52184 1 134 . 1 . 1 37 37 ASP H H 1 8.190 0.020 . 1 . . . . . 144 ASP H . 52184 1 135 . 1 . 1 37 37 ASP C C 13 175.993 0.3 . 1 . . . . . 144 ASP C . 52184 1 136 . 1 . 1 37 37 ASP CA C 13 54.638 0.3 . 1 . . . . . 144 ASP CA . 52184 1 137 . 1 . 1 37 37 ASP CB C 13 41.061 0.3 . 1 . . . . . 144 ASP CB . 52184 1 138 . 1 . 1 37 37 ASP N N 15 120.822 0.3 . 1 . . . . . 144 ASP N . 52184 1 139 . 1 . 1 38 38 ASN H H 1 8.296 0.020 . 1 . . . . . 145 ASN H . 52184 1 140 . 1 . 1 38 38 ASN C C 13 175.148 0.3 . 1 . . . . . 145 ASN C . 52184 1 141 . 1 . 1 38 38 ASN CA C 13 53.583 0.3 . 1 . . . . . 145 ASN CA . 52184 1 142 . 1 . 1 38 38 ASN CB C 13 38.590 0.3 . 1 . . . . . 145 ASN CB . 52184 1 143 . 1 . 1 38 38 ASN N N 15 118.569 0.3 . 1 . . . . . 145 ASN N . 52184 1 144 . 1 . 1 39 39 LEU H H 1 8.125 0.020 . 1 . . . . . 146 LEU H . 52184 1 145 . 1 . 1 39 39 LEU C C 13 177.071 0.3 . 1 . . . . . 146 LEU C . 52184 1 146 . 1 . 1 39 39 LEU CA C 13 55.588 0.3 . 1 . . . . . 146 LEU CA . 52184 1 147 . 1 . 1 39 39 LEU CB C 13 42.075 0.3 . 1 . . . . . 146 LEU CB . 52184 1 148 . 1 . 1 39 39 LEU N N 15 121.591 0.3 . 1 . . . . . 146 LEU N . 52184 1 149 . 1 . 1 40 40 LEU H H 1 7.979 0.020 . 1 . . . . . 147 LEU H . 52184 1 150 . 1 . 1 40 40 LEU C C 13 176.858 0.3 . 1 . . . . . 147 LEU C . 52184 1 151 . 1 . 1 40 40 LEU CA C 13 55.110 0.3 . 1 . . . . . 147 LEU CA . 52184 1 152 . 1 . 1 40 40 LEU CB C 13 42.200 0.3 . 1 . . . . . 147 LEU CB . 52184 1 153 . 1 . 1 40 40 LEU N N 15 121.454 0.3 . 1 . . . . . 147 LEU N . 52184 1 154 . 1 . 1 41 41 PHE H H 1 8.172 0.020 . 1 . . . . . 148 PHE H . 52184 1 155 . 1 . 1 41 41 PHE C C 13 176.090 0.3 . 1 . . . . . 148 PHE C . 52184 1 156 . 1 . 1 41 41 PHE CA C 13 57.646 0.3 . 1 . . . . . 148 PHE CA . 52184 1 157 . 1 . 1 41 41 PHE CB C 13 39.704 0.3 . 1 . . . . . 148 PHE CB . 52184 1 158 . 1 . 1 41 41 PHE N N 15 119.966 0.3 . 1 . . . . . 148 PHE N . 52184 1 159 . 1 . 1 42 42 GLY H H 1 8.295 0.020 . 1 . . . . . 149 GLY H . 52184 1 160 . 1 . 1 42 42 GLY C C 13 173.767 0.3 . 1 . . . . . 149 GLY C . 52184 1 161 . 1 . 1 42 42 GLY CA C 13 45.390 0.3 . 1 . . . . . 149 GLY CA . 52184 1 162 . 1 . 1 42 42 GLY N N 15 110.224 0.3 . 1 . . . . . 149 GLY N . 52184 1 163 . 1 . 1 43 43 ASP H H 1 8.237 0.020 . 1 . . . . . 150 ASP H . 52184 1 164 . 1 . 1 43 43 ASP C C 13 176.282 0.3 . 1 . . . . . 150 ASP C . 52184 1 165 . 1 . 1 43 43 ASP CA C 13 54.536 0.3 . 1 . . . . . 150 ASP CA . 52184 1 166 . 1 . 1 43 43 ASP CB C 13 41.268 0.3 . 1 . . . . . 150 ASP CB . 52184 1 167 . 1 . 1 43 43 ASP N N 15 120.462 0.3 . 1 . . . . . 150 ASP N . 52184 1 168 . 1 . 1 44 44 GLU H H 1 8.448 0.020 . 1 . . . . . 151 GLU H . 52184 1 169 . 1 . 1 44 44 GLU C C 13 176.315 0.3 . 1 . . . . . 151 GLU C . 52184 1 170 . 1 . 1 44 44 GLU CA C 13 57.019 0.3 . 1 . . . . . 151 GLU CA . 52184 1 171 . 1 . 1 44 44 GLU CB C 13 30.093 0.3 . 1 . . . . . 151 GLU CB . 52184 1 172 . 1 . 1 44 44 GLU N N 15 120.665 0.3 . 1 . . . . . 151 GLU N . 52184 1 173 . 1 . 1 45 45 ILE H H 1 8.123 0.020 . 1 . . . . . 152 ILE H . 52184 1 174 . 1 . 1 45 45 ILE C C 13 176.309 0.3 . 1 . . . . . 152 ILE C . 52184 1 175 . 1 . 1 45 45 ILE CA C 13 61.451 0.3 . 1 . . . . . 152 ILE CA . 52184 1 176 . 1 . 1 45 45 ILE CB C 13 38.380 0.3 . 1 . . . . . 152 ILE CB . 52184 1 177 . 1 . 1 45 45 ILE N N 15 121.508 0.3 . 1 . . . . . 152 ILE N . 52184 1 178 . 1 . 1 46 46 ILE H H 1 8.187 0.020 . 1 . . . . . 153 ILE H . 52184 1 179 . 1 . 1 46 46 ILE C C 13 176.542 0.3 . 1 . . . . . 153 ILE C . 52184 1 180 . 1 . 1 46 46 ILE CA C 13 61.219 0.3 . 1 . . . . . 153 ILE CA . 52184 1 181 . 1 . 1 46 46 ILE CB C 13 38.246 0.3 . 1 . . . . . 153 ILE CB . 52184 1 182 . 1 . 1 46 46 ILE N N 15 124.646 0.3 . 1 . . . . . 153 ILE N . 52184 1 183 . 1 . 1 47 47 THR H H 1 8.195 0.020 . 1 . . . . . 154 THR H . 52184 1 184 . 1 . 1 47 47 THR C C 13 174.381 0.3 . 1 . . . . . 154 THR C . 52184 1 185 . 1 . 1 47 47 THR CA C 13 62.053 0.3 . 1 . . . . . 154 THR CA . 52184 1 186 . 1 . 1 47 47 THR CB C 13 69.742 0.3 . 1 . . . . . 154 THR CB . 52184 1 187 . 1 . 1 47 47 THR N N 15 117.407 0.3 . 1 . . . . . 154 THR N . 52184 1 188 . 1 . 1 48 48 ASN H H 1 8.383 0.020 . 1 . . . . . 155 ASN H . 52184 1 189 . 1 . 1 48 48 ASN C C 13 175.449 0.3 . 1 . . . . . 155 ASN C . 52184 1 190 . 1 . 1 48 48 ASN CA C 13 53.399 0.3 . 1 . . . . . 155 ASN CA . 52184 1 191 . 1 . 1 48 48 ASN CB C 13 38.863 0.3 . 1 . . . . . 155 ASN CB . 52184 1 192 . 1 . 1 48 48 ASN N N 15 120.926 0.3 . 1 . . . . . 155 ASN N . 52184 1 193 . 1 . 1 49 49 GLY H H 1 8.270 0.020 . 1 . . . . . 156 GLY H . 52184 1 194 . 1 . 1 49 49 GLY C C 13 173.621 0.3 . 1 . . . . . 156 GLY C . 52184 1 195 . 1 . 1 49 49 GLY CA C 13 45.282 0.3 . 1 . . . . . 156 GLY CA . 52184 1 196 . 1 . 1 49 49 GLY N N 15 108.722 0.3 . 1 . . . . . 156 GLY N . 52184 1 197 . 1 . 1 50 50 PHE H H 1 8.054 0.020 . 1 . . . . . 157 PHE H . 52184 1 198 . 1 . 1 50 50 PHE C C 13 175.357 0.3 . 1 . . . . . 157 PHE C . 52184 1 199 . 1 . 1 50 50 PHE CA C 13 57.595 0.3 . 1 . . . . . 157 PHE CA . 52184 1 200 . 1 . 1 50 50 PHE CB C 13 39.487 0.3 . 1 . . . . . 157 PHE CB . 52184 1 201 . 1 . 1 50 50 PHE N N 15 119.842 0.3 . 1 . . . . . 157 PHE N . 52184 1 202 . 1 . 1 51 51 HIS H H 1 8.277 0.020 . 1 . . . . . 158 HIS H . 52184 1 203 . 1 . 1 51 51 HIS C C 13 174.444 0.3 . 1 . . . . . 158 HIS C . 52184 1 204 . 1 . 1 51 51 HIS CA C 13 55.662 0.3 . 1 . . . . . 158 HIS CA . 52184 1 205 . 1 . 1 51 51 HIS CB C 13 30.316 0.3 . 1 . . . . . 158 HIS CB . 52184 1 206 . 1 . 1 51 51 HIS N N 15 121.293 0.3 . 1 . . . . . 158 HIS N . 52184 1 207 . 1 . 1 52 52 SER H H 1 8.325 0.020 . 1 . . . . . 159 SER H . 52184 1 208 . 1 . 1 52 52 SER C C 13 174.427 0.3 . 1 . . . . . 159 SER C . 52184 1 209 . 1 . 1 52 52 SER CA C 13 58.439 0.3 . 1 . . . . . 159 SER CA . 52184 1 210 . 1 . 1 52 52 SER CB C 13 63.833 0.3 . 1 . . . . . 159 SER CB . 52184 1 211 . 1 . 1 52 52 SER N N 15 117.619 0.3 . 1 . . . . . 159 SER N . 52184 1 212 . 1 . 1 53 53 CYS H H 1 8.550 0.020 . 1 . . . . . 160 CYS H . 52184 1 213 . 1 . 1 53 53 CYS C C 13 174.587 0.3 . 1 . . . . . 160 CYS C . 52184 1 214 . 1 . 1 53 53 CYS CA C 13 58.438 0.3 . 1 . . . . . 160 CYS CA . 52184 1 215 . 1 . 1 53 53 CYS CB C 13 28.085 0.3 . 1 . . . . . 160 CYS CB . 52184 1 216 . 1 . 1 53 53 CYS N N 15 121.108 0.3 . 1 . . . . . 160 CYS N . 52184 1 217 . 1 . 1 54 54 GLU H H 1 8.588 0.020 . 1 . . . . . 161 GLU H . 52184 1 218 . 1 . 1 54 54 GLU C C 13 176.507 0.3 . 1 . . . . . 161 GLU C . 52184 1 219 . 1 . 1 54 54 GLU CA C 13 57.061 0.3 . 1 . . . . . 161 GLU CA . 52184 1 220 . 1 . 1 54 54 GLU CB C 13 30.032 0.3 . 1 . . . . . 161 GLU CB . 52184 1 221 . 1 . 1 54 54 GLU N N 15 123.112 0.3 . 1 . . . . . 161 GLU N . 52184 1 222 . 1 . 1 55 55 SER H H 1 8.312 0.020 . 1 . . . . . 162 SER H . 52184 1 223 . 1 . 1 55 55 SER C C 13 174.312 0.3 . 1 . . . . . 162 SER C . 52184 1 224 . 1 . 1 55 55 SER CA C 13 58.409 0.3 . 1 . . . . . 162 SER CA . 52184 1 225 . 1 . 1 55 55 SER CB C 13 64.019 0.3 . 1 . . . . . 162 SER CB . 52184 1 226 . 1 . 1 55 55 SER N N 15 116.096 0.3 . 1 . . . . . 162 SER N . 52184 1 227 . 1 . 1 56 56 ASP H H 1 8.383 0.020 . 1 . . . . . 163 ASP H . 52184 1 228 . 1 . 1 56 56 ASP C C 13 176.514 0.3 . 1 . . . . . 163 ASP C . 52184 1 229 . 1 . 1 56 56 ASP CA C 13 54.645 0.3 . 1 . . . . . 163 ASP CA . 52184 1 230 . 1 . 1 56 56 ASP CB C 13 41.104 0.3 . 1 . . . . . 163 ASP CB . 52184 1 231 . 1 . 1 56 56 ASP N N 15 122.730 0.3 . 1 . . . . . 163 ASP N . 52184 1 232 . 1 . 1 57 57 GLU H H 1 8.315 0.020 . 1 . . . . . 164 GLU H . 52184 1 233 . 1 . 1 57 57 GLU C C 13 177.024 0.3 . 1 . . . . . 164 GLU C . 52184 1 234 . 1 . 1 57 57 GLU CA C 13 57.223 0.3 . 1 . . . . . 164 GLU CA . 52184 1 235 . 1 . 1 57 57 GLU CB C 13 29.972 0.3 . 1 . . . . . 164 GLU CB . 52184 1 236 . 1 . 1 57 57 GLU N N 15 120.664 0.3 . 1 . . . . . 164 GLU N . 52184 1 237 . 1 . 1 58 58 GLU H H 1 8.352 0.020 . 1 . . . . . 165 GLU H . 52184 1 238 . 1 . 1 58 58 GLU C C 13 176.718 0.3 . 1 . . . . . 165 GLU C . 52184 1 239 . 1 . 1 58 58 GLU CA C 13 57.249 0.3 . 1 . . . . . 165 GLU CA . 52184 1 240 . 1 . 1 58 58 GLU CB C 13 30.025 0.3 . 1 . . . . . 165 GLU CB . 52184 1 241 . 1 . 1 58 58 GLU N N 15 121.114 0.3 . 1 . . . . . 165 GLU N . 52184 1 242 . 1 . 1 60 60 ARG H H 1 8.214 0.020 . 1 . . . . . 167 ARG H . 52184 1 243 . 1 . 1 60 60 ARG C C 13 176.850 0.3 . 1 . . . . . 167 ARG C . 52184 1 244 . 1 . 1 60 60 ARG CA C 13 56.890 0.3 . 1 . . . . . 167 ARG CA . 52184 1 245 . 1 . 1 60 60 ARG CB C 13 30.374 0.3 . 1 . . . . . 167 ARG CB . 52184 1 246 . 1 . 1 60 60 ARG N N 15 121.611 0.3 . 1 . . . . . 167 ARG N . 52184 1 247 . 1 . 1 61 61 ALA H H 1 8.232 0.020 . 1 . . . . . 168 ALA H . 52184 1 248 . 1 . 1 61 61 ALA C C 13 178.277 0.3 . 1 . . . . . 168 ALA C . 52184 1 249 . 1 . 1 61 61 ALA CA C 13 53.016 0.3 . 1 . . . . . 168 ALA CA . 52184 1 250 . 1 . 1 61 61 ALA CB C 13 18.898 0.3 . 1 . . . . . 168 ALA CB . 52184 1 251 . 1 . 1 61 61 ALA N N 15 123.403 0.3 . 1 . . . . . 168 ALA N . 52184 1 252 . 1 . 1 62 62 SER H H 1 8.093 0.020 . 1 . . . . . 169 SER H . 52184 1 253 . 1 . 1 62 62 SER C C 13 178.285 0.3 . 1 . . . . . 169 SER C . 52184 1 254 . 1 . 1 62 62 SER CA C 13 58.839 0.3 . 1 . . . . . 169 SER CA . 52184 1 255 . 1 . 1 62 62 SER CB C 13 63.586 0.3 . 1 . . . . . 169 SER CB . 52184 1 256 . 1 . 1 62 62 SER N N 15 113.951 0.3 . 1 . . . . . 169 SER N . 52184 1 257 . 1 . 1 64 64 ALA H H 1 8.149 0.020 . 1 . . . . . 171 ALA H . 52184 1 258 . 1 . 1 64 64 ALA C C 13 177.730 0.3 . 1 . . . . . 171 ALA C . 52184 1 259 . 1 . 1 64 64 ALA CA C 13 52.895 0.3 . 1 . . . . . 171 ALA CA . 52184 1 260 . 1 . 1 64 64 ALA CB C 13 19.140 0.3 . 1 . . . . . 171 ALA CB . 52184 1 261 . 1 . 1 64 64 ALA N N 15 124.615 0.3 . 1 . . . . . 171 ALA N . 52184 1 262 . 1 . 1 65 65 SER H H 1 8.351 0.020 . 1 . . . . . 172 SER H . 52184 1 263 . 1 . 1 65 65 SER C C 13 174.665 0.3 . 1 . . . . . 172 SER C . 52184 1 264 . 1 . 1 65 65 SER CA C 13 58.301 0.3 . 1 . . . . . 172 SER CA . 52184 1 265 . 1 . 1 65 65 SER CB C 13 63.915 0.3 . 1 . . . . . 172 SER CB . 52184 1 266 . 1 . 1 65 65 SER N N 15 114.863 0.3 . 1 . . . . . 172 SER N . 52184 1 267 . 1 . 1 66 66 SER H H 1 8.302 0.020 . 1 . . . . . 173 SER H . 52184 1 268 . 1 . 1 66 66 SER CA C 13 58.438 0.3 . 1 . . . . . 173 SER CA . 52184 1 269 . 1 . 1 66 66 SER CB C 13 63.832 0.3 . 1 . . . . . 173 SER CB . 52184 1 270 . 1 . 1 66 66 SER N N 15 117.467 0.3 . 1 . . . . . 173 SER N . 52184 1 271 . 1 . 1 67 67 SER H H 1 8.359 0.020 . 1 . . . . . 174 SER H . 52184 1 272 . 1 . 1 67 67 SER CA C 13 58.666 0.3 . 1 . . . . . 174 SER CA . 52184 1 273 . 1 . 1 67 67 SER CB C 13 63.818 0.3 . 1 . . . . . 174 SER CB . 52184 1 274 . 1 . 1 67 67 SER N N 15 117.619 0.3 . 1 . . . . . 174 SER N . 52184 1 275 . 1 . 1 68 68 ASP H H 1 8.225 0.020 . 1 . . . . . 175 ASP H . 52184 1 276 . 1 . 1 68 68 ASP C C 13 175.631 0.3 . 1 . . . . . 175 ASP C . 52184 1 277 . 1 . 1 68 68 ASP CA C 13 54.473 0.3 . 1 . . . . . 175 ASP CA . 52184 1 278 . 1 . 1 68 68 ASP CB C 13 40.989 0.3 . 1 . . . . . 175 ASP CB . 52184 1 279 . 1 . 1 68 68 ASP N N 15 121.620 0.3 . 1 . . . . . 175 ASP N . 52184 1 280 . 1 . 1 69 69 TRP H H 1 8.024 0.020 . 1 . . . . . 176 TRP H . 52184 1 281 . 1 . 1 69 69 TRP C C 13 175.648 0.3 . 1 . . . . . 176 TRP C . 52184 1 282 . 1 . 1 69 69 TRP CA C 13 57.512 0.3 . 1 . . . . . 176 TRP CA . 52184 1 283 . 1 . 1 69 69 TRP CB C 13 29.446 0.3 . 1 . . . . . 176 TRP CB . 52184 1 284 . 1 . 1 69 69 TRP N N 15 121.521 0.3 . 1 . . . . . 176 TRP N . 52184 1 285 . 1 . 1 70 70 THR H H 1 7.701 0.020 . 1 . . . . . 177 THR H . 52184 1 286 . 1 . 1 70 70 THR C C 13 171.681 0.3 . 1 . . . . . 177 THR C . 52184 1 287 . 1 . 1 70 70 THR CA C 13 59.481 0.3 . 1 . . . . . 177 THR CA . 52184 1 288 . 1 . 1 70 70 THR CB C 13 70.092 0.3 . 1 . . . . . 177 THR CB . 52184 1 289 . 1 . 1 70 70 THR N N 15 119.341 0.3 . 1 . . . . . 177 THR N . 52184 1 290 . 1 . 1 72 72 ARG H H 1 8.277 0.020 . 1 . . . . . 179 ARG H . 52184 1 291 . 1 . 1 72 72 ARG C C 13 174.091 0.3 . 1 . . . . . 179 ARG C . 52184 1 292 . 1 . 1 72 72 ARG CA C 13 55.060 0.3 . 1 . . . . . 179 ARG CA . 52184 1 293 . 1 . 1 72 72 ARG CB C 13 30.164 0.3 . 1 . . . . . 179 ARG CB . 52184 1 294 . 1 . 1 72 72 ARG N N 15 122.145 0.3 . 1 . . . . . 179 ARG N . 52184 1 stop_ save_