data_52181 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52181 _Entry.Title ; SIRT1 1-84 ; _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. . . 52181 2 Angela Gronenborn . M. . . 52181 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52181 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 52181 '15N chemical shifts' 64 52181 '1H chemical shifts' 64 52181 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 . 52181 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52178 'SIRT1 1-54' 52181 BMRB 52182 'SIRT1 1-124' 52181 BMRB 52183 'SIRT1 141-233' 52181 BMRB 52184 'SIRT1 109-233' 52181 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52181 _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. . . 52181 1 2 You-Jin Choi Y. J. . . 52181 1 3 'Yong Joon' Kim Y. J. . . 52181 1 4 Yunhan Yang Y. . . . 52181 1 5 Christopher DeHaven C. . . . 52181 1 6 Lariah Thompson L. . . . 52181 1 7 Ryan Ponticelli R. . . . 52181 1 8 Mara Mermigos M. M. . . 52181 1 9 Laurel Thomas L. . . . 52181 1 10 Andrea Marquez A. . . . 52181 1 11 Ian Sipula I. . . . 52181 1 12 'Jongsook Kim' Kemper J. K. . . 52181 1 13 Michael Jurczak M. . . . 52181 1 14 Gary Thomas G. . . . 52181 1 15 Angela Gronenborn A. M. . . 52181 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52181 _Assembly.ID 1 _Assembly.Name 'SIRT1 1-84' _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 1-84' 1 $entity_1 . . yes native no no . . . 52181 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52181 _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 ; SMADEAALALQPGGSPSAAG ADREAASSPAGEPLRKRPRR DGPGLERSPGEPGGAAPERE VPAAARGCPGAAAAALWREA EAEAA ; _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 85 _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 0 SER . 52181 1 2 1 MET . 52181 1 3 2 ALA . 52181 1 4 3 ASP . 52181 1 5 4 GLU . 52181 1 6 5 ALA . 52181 1 7 6 ALA . 52181 1 8 7 LEU . 52181 1 9 8 ALA . 52181 1 10 9 LEU . 52181 1 11 10 GLN . 52181 1 12 11 PRO . 52181 1 13 12 GLY . 52181 1 14 13 GLY . 52181 1 15 14 SER . 52181 1 16 15 PRO . 52181 1 17 16 SER . 52181 1 18 17 ALA . 52181 1 19 18 ALA . 52181 1 20 19 GLY . 52181 1 21 20 ALA . 52181 1 22 21 ASP . 52181 1 23 22 ARG . 52181 1 24 23 GLU . 52181 1 25 24 ALA . 52181 1 26 25 ALA . 52181 1 27 26 SER . 52181 1 28 27 SER . 52181 1 29 28 PRO . 52181 1 30 29 ALA . 52181 1 31 30 GLY . 52181 1 32 31 GLU . 52181 1 33 32 PRO . 52181 1 34 33 LEU . 52181 1 35 34 ARG . 52181 1 36 35 LYS . 52181 1 37 36 ARG . 52181 1 38 37 PRO . 52181 1 39 38 ARG . 52181 1 40 39 ARG . 52181 1 41 40 ASP . 52181 1 42 41 GLY . 52181 1 43 42 PRO . 52181 1 44 43 GLY . 52181 1 45 44 LEU . 52181 1 46 45 GLU . 52181 1 47 46 ARG . 52181 1 48 47 SER . 52181 1 49 48 PRO . 52181 1 50 49 GLY . 52181 1 51 50 GLU . 52181 1 52 51 PRO . 52181 1 53 52 GLY . 52181 1 54 53 GLY . 52181 1 55 54 ALA . 52181 1 56 55 ALA . 52181 1 57 56 PRO . 52181 1 58 57 GLU . 52181 1 59 58 ARG . 52181 1 60 59 GLU . 52181 1 61 60 VAL . 52181 1 62 61 PRO . 52181 1 63 62 ALA . 52181 1 64 63 ALA . 52181 1 65 64 ALA . 52181 1 66 65 ARG . 52181 1 67 66 GLY . 52181 1 68 67 CYS . 52181 1 69 68 PRO . 52181 1 70 69 GLY . 52181 1 71 70 ALA . 52181 1 72 71 ALA . 52181 1 73 72 ALA . 52181 1 74 73 ALA . 52181 1 75 74 ALA . 52181 1 76 75 LEU . 52181 1 77 76 TRP . 52181 1 78 77 ARG . 52181 1 79 78 GLU . 52181 1 80 79 ALA . 52181 1 81 80 GLU . 52181 1 82 81 ALA . 52181 1 83 82 GLU . 52181 1 84 83 ALA . 52181 1 85 84 ALA . 52181 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 52181 1 . MET 2 2 52181 1 . ALA 3 3 52181 1 . ASP 4 4 52181 1 . GLU 5 5 52181 1 . ALA 6 6 52181 1 . ALA 7 7 52181 1 . LEU 8 8 52181 1 . ALA 9 9 52181 1 . LEU 10 10 52181 1 . GLN 11 11 52181 1 . PRO 12 12 52181 1 . GLY 13 13 52181 1 . GLY 14 14 52181 1 . SER 15 15 52181 1 . PRO 16 16 52181 1 . SER 17 17 52181 1 . ALA 18 18 52181 1 . ALA 19 19 52181 1 . GLY 20 20 52181 1 . ALA 21 21 52181 1 . ASP 22 22 52181 1 . ARG 23 23 52181 1 . GLU 24 24 52181 1 . ALA 25 25 52181 1 . ALA 26 26 52181 1 . SER 27 27 52181 1 . SER 28 28 52181 1 . PRO 29 29 52181 1 . ALA 30 30 52181 1 . GLY 31 31 52181 1 . GLU 32 32 52181 1 . PRO 33 33 52181 1 . LEU 34 34 52181 1 . ARG 35 35 52181 1 . LYS 36 36 52181 1 . ARG 37 37 52181 1 . PRO 38 38 52181 1 . ARG 39 39 52181 1 . ARG 40 40 52181 1 . ASP 41 41 52181 1 . GLY 42 42 52181 1 . PRO 43 43 52181 1 . GLY 44 44 52181 1 . LEU 45 45 52181 1 . GLU 46 46 52181 1 . ARG 47 47 52181 1 . SER 48 48 52181 1 . PRO 49 49 52181 1 . GLY 50 50 52181 1 . GLU 51 51 52181 1 . PRO 52 52 52181 1 . GLY 53 53 52181 1 . GLY 54 54 52181 1 . ALA 55 55 52181 1 . ALA 56 56 52181 1 . PRO 57 57 52181 1 . GLU 58 58 52181 1 . ARG 59 59 52181 1 . GLU 60 60 52181 1 . VAL 61 61 52181 1 . PRO 62 62 52181 1 . ALA 63 63 52181 1 . ALA 64 64 52181 1 . ALA 65 65 52181 1 . ARG 66 66 52181 1 . GLY 67 67 52181 1 . CYS 68 68 52181 1 . PRO 69 69 52181 1 . GLY 70 70 52181 1 . ALA 71 71 52181 1 . ALA 72 72 52181 1 . ALA 73 73 52181 1 . ALA 74 74 52181 1 . ALA 75 75 52181 1 . LEU 76 76 52181 1 . TRP 77 77 52181 1 . ARG 78 78 52181 1 . GLU 79 79 52181 1 . ALA 80 80 52181 1 . GLU 81 81 52181 1 . ALA 82 82 52181 1 . GLU 83 83 52181 1 . ALA 84 84 52181 1 . ALA 85 85 52181 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 52181 _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 . . . . . . . . . . . . . 52181 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 52181 _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 . . 'This is a modified version lacking the GST but containing a Histag' 52181 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52181 _Sample.ID 1 _Sample.Name 'SIRT1 1-84' _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 1-84' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 52181 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52181 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52181 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52181 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 52181 _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 52181 1 pH 7 . pH 52181 1 pressure 1 . atm 52181 1 temperature 298 . K 52181 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52181 _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 . 52181 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52181 _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' . 52181 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52181 _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' . 52181 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 52181 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52181 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52181 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52181 1 3 '3D HNCOCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52181 1 4 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52181 1 5 '3D HNCACO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52181 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 52181 _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 . . . . . 52181 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52181 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52181 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 52181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SIRT1 1-84 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 1 '3D HNCACB' . . . 52181 1 3 '3D HNCOCACB' . . . 52181 1 4 '3D HNCO' . . . 52181 1 5 '3D HNCACO' . . . 52181 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 . . 52181 1 2 $software_2 . . 52181 1 3 $software_3 . . 52181 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 3 3 ALA H H 1 8.401 0.020 . 1 . . . . . 2 ALA H . 52181 1 2 . 1 . 1 3 3 ALA C C 13 178.068 0.3 . 1 . . . . . 2 ALA C . 52181 1 3 . 1 . 1 3 3 ALA CA C 13 53.240 0.3 . 1 . . . . . 2 ALA CA . 52181 1 4 . 1 . 1 3 3 ALA CB C 13 18.919 0.3 . 1 . . . . . 2 ALA CB . 52181 1 5 . 1 . 1 3 3 ALA N N 15 124.112 0.3 . 1 . . . . . 2 ALA N . 52181 1 6 . 1 . 1 4 4 ASP H H 1 8.063 0.020 . 1 . . . . . 3 ASP H . 52181 1 7 . 1 . 1 4 4 ASP C C 13 176.922 0.3 . 1 . . . . . 3 ASP C . 52181 1 8 . 1 . 1 4 4 ASP CA C 13 54.759 0.3 . 1 . . . . . 3 ASP CA . 52181 1 9 . 1 . 1 4 4 ASP CB C 13 40.929 0.3 . 1 . . . . . 3 ASP CB . 52181 1 10 . 1 . 1 4 4 ASP N N 15 118.966 0.3 . 1 . . . . . 3 ASP N . 52181 1 11 . 1 . 1 5 5 GLU H H 1 8.162 0.020 . 1 . . . . . 4 GLU H . 52181 1 12 . 1 . 1 5 5 GLU C C 13 177.335 0.3 . 1 . . . . . 4 GLU C . 52181 1 13 . 1 . 1 5 5 GLU CA C 13 57.584 0.3 . 1 . . . . . 4 GLU CA . 52181 1 14 . 1 . 1 5 5 GLU CB C 13 29.739 0.3 . 1 . . . . . 4 GLU CB . 52181 1 15 . 1 . 1 5 5 GLU N N 15 120.885 0.3 . 1 . . . . . 4 GLU N . 52181 1 16 . 1 . 1 6 6 ALA H H 1 8.186 0.020 . 1 . . . . . 5 ALA H . 52181 1 17 . 1 . 1 6 6 ALA C C 13 178.373 0.3 . 1 . . . . . 5 ALA C . 52181 1 18 . 1 . 1 6 6 ALA CA C 13 53.297 0.3 . 1 . . . . . 5 ALA CA . 52181 1 19 . 1 . 1 6 6 ALA CB C 13 18.558 0.3 . 1 . . . . . 5 ALA CB . 52181 1 20 . 1 . 1 6 6 ALA N N 15 123.714 0.3 . 1 . . . . . 5 ALA N . 52181 1 21 . 1 . 1 7 7 ALA H H 1 7.954 0.020 . 1 . . . . . 6 ALA H . 52181 1 22 . 1 . 1 7 7 ALA C C 13 178.598 0.3 . 1 . . . . . 6 ALA C . 52181 1 23 . 1 . 1 7 7 ALA CA C 13 53.126 0.3 . 1 . . . . . 6 ALA CA . 52181 1 24 . 1 . 1 7 7 ALA CB C 13 18.798 0.3 . 1 . . . . . 6 ALA CB . 52181 1 25 . 1 . 1 7 7 ALA N N 15 121.507 0.3 . 1 . . . . . 6 ALA N . 52181 1 26 . 1 . 1 8 8 LEU H H 1 7.905 0.020 . 1 . . . . . 7 LEU H . 52181 1 27 . 1 . 1 8 8 LEU C C 13 177.563 0.3 . 1 . . . . . 7 LEU C . 52181 1 28 . 1 . 1 8 8 LEU CA C 13 55.637 0.3 . 1 . . . . . 7 LEU CA . 52181 1 29 . 1 . 1 8 8 LEU CB C 13 42.231 0.3 . 1 . . . . . 7 LEU CB . 52181 1 30 . 1 . 1 8 8 LEU N N 15 120.022 0.3 . 1 . . . . . 7 LEU N . 52181 1 31 . 1 . 1 9 9 ALA H H 1 7.926 0.020 . 1 . . . . . 8 ALA H . 52181 1 32 . 1 . 1 9 9 ALA C C 13 177.571 0.3 . 1 . . . . . 8 ALA C . 52181 1 33 . 1 . 1 9 9 ALA CA C 13 52.613 0.3 . 1 . . . . . 8 ALA CA . 52181 1 34 . 1 . 1 9 9 ALA CB C 13 18.892 0.3 . 1 . . . . . 8 ALA CB . 52181 1 35 . 1 . 1 9 9 ALA N N 15 123.012 0.3 . 1 . . . . . 8 ALA N . 52181 1 36 . 1 . 1 10 10 LEU H H 1 7.890 0.020 . 1 . . . . . 9 LEU H . 52181 1 37 . 1 . 1 10 10 LEU C C 13 177.203 0.3 . 1 . . . . . 9 LEU C . 52181 1 38 . 1 . 1 10 10 LEU CA C 13 54.952 0.3 . 1 . . . . . 9 LEU CA . 52181 1 39 . 1 . 1 10 10 LEU CB C 13 42.288 0.3 . 1 . . . . . 9 LEU CB . 52181 1 40 . 1 . 1 10 10 LEU N N 15 120.080 0.3 . 1 . . . . . 9 LEU N . 52181 1 41 . 1 . 1 11 11 GLN H H 1 8.184 0.020 . 1 . . . . . 10 GLN H . 52181 1 42 . 1 . 1 11 11 GLN C C 13 174.050 0.3 . 1 . . . . . 10 GLN C . 52181 1 43 . 1 . 1 11 11 GLN CA C 13 53.469 0.3 . 1 . . . . . 10 GLN CA . 52181 1 44 . 1 . 1 11 11 GLN CB C 13 28.655 0.3 . 1 . . . . . 10 GLN CB . 52181 1 45 . 1 . 1 11 11 GLN N N 15 121.576 0.3 . 1 . . . . . 10 GLN N . 52181 1 46 . 1 . 1 13 13 GLY H H 1 8.568 0.020 . 1 . . . . . 12 GLY H . 52181 1 47 . 1 . 1 13 13 GLY C C 13 174.742 0.3 . 1 . . . . . 12 GLY C . 52181 1 48 . 1 . 1 13 13 GLY CA C 13 45.216 0.3 . 1 . . . . . 12 GLY CA . 52181 1 49 . 1 . 1 13 13 GLY N N 15 109.805 0.3 . 1 . . . . . 12 GLY N . 52181 1 50 . 1 . 1 14 14 GLY H H 1 8.253 0.020 . 1 . . . . . 13 GLY H . 52181 1 51 . 1 . 1 14 14 GLY C C 13 173.825 0.3 . 1 . . . . . 13 GLY C . 52181 1 52 . 1 . 1 14 14 GLY CA C 13 45.034 0.3 . 1 . . . . . 13 GLY CA . 52181 1 53 . 1 . 1 14 14 GLY N N 15 108.557 0.3 . 1 . . . . . 13 GLY N . 52181 1 54 . 1 . 1 15 15 SER H H 1 8.248 0.020 . 1 . . . . . 14 SER H . 52181 1 55 . 1 . 1 15 15 SER C C 13 172.942 0.3 . 1 . . . . . 14 SER C . 52181 1 56 . 1 . 1 15 15 SER CA C 13 56.312 0.3 . 1 . . . . . 14 SER CA . 52181 1 57 . 1 . 1 15 15 SER CB C 13 63.451 0.3 . 1 . . . . . 14 SER CB . 52181 1 58 . 1 . 1 15 15 SER N N 15 116.567 0.3 . 1 . . . . . 14 SER N . 52181 1 59 . 1 . 1 17 17 SER H H 1 8.332 0.020 . 1 . . . . . 16 SER H . 52181 1 60 . 1 . 1 17 17 SER C C 13 174.437 0.3 . 1 . . . . . 16 SER C . 52181 1 61 . 1 . 1 17 17 SER CA C 13 58.329 0.3 . 1 . . . . . 16 SER CA . 52181 1 62 . 1 . 1 17 17 SER CB C 13 63.886 0.3 . 1 . . . . . 16 SER CB . 52181 1 63 . 1 . 1 17 17 SER N N 15 115.694 0.3 . 1 . . . . . 16 SER N . 52181 1 64 . 1 . 1 18 18 ALA H H 1 8.296 0.020 . 1 . . . . . 17 ALA H . 52181 1 65 . 1 . 1 18 18 ALA C C 13 177.461 0.3 . 1 . . . . . 17 ALA C . 52181 1 66 . 1 . 1 18 18 ALA CA C 13 52.499 0.3 . 1 . . . . . 17 ALA CA . 52181 1 67 . 1 . 1 18 18 ALA CB C 13 19.128 0.3 . 1 . . . . . 17 ALA CB . 52181 1 68 . 1 . 1 18 18 ALA N N 15 126.286 0.3 . 1 . . . . . 17 ALA N . 52181 1 69 . 1 . 1 19 19 ALA H H 1 8.240 0.020 . 1 . . . . . 18 ALA H . 52181 1 70 . 1 . 1 19 19 ALA C C 13 178.307 0.3 . 1 . . . . . 18 ALA C . 52181 1 71 . 1 . 1 19 19 ALA CA C 13 52.556 0.3 . 1 . . . . . 18 ALA CA . 52181 1 72 . 1 . 1 19 19 ALA CB C 13 19.071 0.3 . 1 . . . . . 18 ALA CB . 52181 1 73 . 1 . 1 19 19 ALA N N 15 123.205 0.3 . 1 . . . . . 18 ALA N . 52181 1 74 . 1 . 1 20 20 GLY H H 1 8.328 0.020 . 1 . . . . . 19 GLY H . 52181 1 75 . 1 . 1 20 20 GLY C C 13 174.145 0.3 . 1 . . . . . 19 GLY C . 52181 1 76 . 1 . 1 20 20 GLY CA C 13 45.272 0.3 . 1 . . . . . 19 GLY CA . 52181 1 77 . 1 . 1 20 20 GLY N N 15 108.248 0.3 . 1 . . . . . 19 GLY N . 52181 1 78 . 1 . 1 21 21 ALA H H 1 8.129 0.020 . 1 . . . . . 20 ALA H . 52181 1 79 . 1 . 1 21 21 ALA C C 13 177.643 0.3 . 1 . . . . . 20 ALA C . 52181 1 80 . 1 . 1 21 21 ALA CA C 13 52.727 0.3 . 1 . . . . . 20 ALA CA . 52181 1 81 . 1 . 1 21 21 ALA CB C 13 19.243 0.3 . 1 . . . . . 20 ALA CB . 52181 1 82 . 1 . 1 21 21 ALA N N 15 123.568 0.3 . 1 . . . . . 20 ALA N . 52181 1 83 . 1 . 1 22 22 ASP H H 1 8.363 0.020 . 1 . . . . . 21 ASP H . 52181 1 84 . 1 . 1 22 22 ASP C C 13 176.426 0.3 . 1 . . . . . 21 ASP C . 52181 1 85 . 1 . 1 22 22 ASP CA C 13 54.412 0.3 . 1 . . . . . 21 ASP CA . 52181 1 86 . 1 . 1 22 22 ASP CB C 13 40.824 0.3 . 1 . . . . . 21 ASP CB . 52181 1 87 . 1 . 1 22 22 ASP N N 15 119.046 0.3 . 1 . . . . . 21 ASP N . 52181 1 88 . 1 . 1 23 23 ARG H H 1 8.162 0.020 . 1 . . . . . 22 ARG H . 52181 1 89 . 1 . 1 23 23 ARG C C 13 176.523 0.3 . 1 . . . . . 22 ARG C . 52181 1 90 . 1 . 1 23 23 ARG CA C 13 56.289 0.3 . 1 . . . . . 22 ARG CA . 52181 1 91 . 1 . 1 23 23 ARG CB C 13 30.657 0.3 . 1 . . . . . 22 ARG CB . 52181 1 92 . 1 . 1 23 23 ARG N N 15 121.017 0.3 . 1 . . . . . 22 ARG N . 52181 1 93 . 1 . 1 24 24 GLU H H 1 8.369 0.020 . 1 . . . . . 23 GLU H . 52181 1 94 . 1 . 1 24 24 GLU C C 13 176.457 0.3 . 1 . . . . . 23 GLU C . 52181 1 95 . 1 . 1 24 24 GLU CA C 13 56.720 0.3 . 1 . . . . . 23 GLU CA . 52181 1 96 . 1 . 1 24 24 GLU CB C 13 29.910 0.3 . 1 . . . . . 23 GLU CB . 52181 1 97 . 1 . 1 24 24 GLU N N 15 121.251 0.3 . 1 . . . . . 23 GLU N . 52181 1 98 . 1 . 1 25 25 ALA H H 1 8.218 0.020 . 1 . . . . . 24 ALA H . 52181 1 99 . 1 . 1 25 25 ALA C C 13 177.620 0.3 . 1 . . . . . 24 ALA C . 52181 1 100 . 1 . 1 25 25 ALA CA C 13 52.613 0.3 . 1 . . . . . 24 ALA CA . 52181 1 101 . 1 . 1 25 25 ALA CB C 13 19.071 0.3 . 1 . . . . . 24 ALA CB . 52181 1 102 . 1 . 1 25 25 ALA N N 15 124.775 0.3 . 1 . . . . . 24 ALA N . 52181 1 103 . 1 . 1 26 26 ALA H H 1 8.223 0.020 . 1 . . . . . 25 ALA H . 52181 1 104 . 1 . 1 26 26 ALA C C 13 177.757 0.3 . 1 . . . . . 25 ALA C . 52181 1 105 . 1 . 1 26 26 ALA CA C 13 52.517 0.3 . 1 . . . . . 25 ALA CA . 52181 1 106 . 1 . 1 26 26 ALA CB C 13 19.148 0.3 . 1 . . . . . 25 ALA CB . 52181 1 107 . 1 . 1 26 26 ALA N N 15 122.932 0.3 . 1 . . . . . 25 ALA N . 52181 1 108 . 1 . 1 27 27 SER H H 1 8.162 0.020 . 1 . . . . . 26 SER H . 52181 1 109 . 1 . 1 27 27 SER C C 13 174.158 0.3 . 1 . . . . . 26 SER C . 52181 1 110 . 1 . 1 27 27 SER CA C 13 58.190 0.3 . 1 . . . . . 26 SER CA . 52181 1 111 . 1 . 1 27 27 SER CB C 13 63.989 0.3 . 1 . . . . . 26 SER CB . 52181 1 112 . 1 . 1 27 27 SER N N 15 114.647 0.3 . 1 . . . . . 26 SER N . 52181 1 113 . 1 . 1 28 28 SER H H 1 8.280 0.020 . 1 . . . . . 27 SER H . 52181 1 114 . 1 . 1 28 28 SER C C 13 172.749 0.3 . 1 . . . . . 27 SER C . 52181 1 115 . 1 . 1 28 28 SER CA C 13 56.365 0.3 . 1 . . . . . 27 SER CA . 52181 1 116 . 1 . 1 28 28 SER CB C 13 63.508 0.3 . 1 . . . . . 27 SER CB . 52181 1 117 . 1 . 1 28 28 SER N N 15 118.575 0.3 . 1 . . . . . 27 SER N . 52181 1 118 . 1 . 1 30 30 ALA H H 1 8.331 0.020 . 1 . . . . . 29 ALA H . 52181 1 119 . 1 . 1 30 30 ALA C C 13 178.202 0.3 . 1 . . . . . 29 ALA C . 52181 1 120 . 1 . 1 30 30 ALA CA C 13 52.556 0.3 . 1 . . . . . 29 ALA CA . 52181 1 121 . 1 . 1 30 30 ALA CB C 13 19.071 0.3 . 1 . . . . . 29 ALA CB . 52181 1 122 . 1 . 1 30 30 ALA N N 15 123.714 0.3 . 1 . . . . . 29 ALA N . 52181 1 123 . 1 . 1 31 31 GLY H H 1 8.253 0.020 . 1 . . . . . 30 GLY H . 52181 1 124 . 1 . 1 31 31 GLY C C 13 173.786 0.3 . 1 . . . . . 30 GLY C . 52181 1 125 . 1 . 1 31 31 GLY CA C 13 44.930 0.3 . 1 . . . . . 30 GLY CA . 52181 1 126 . 1 . 1 31 31 GLY N N 15 107.954 0.3 . 1 . . . . . 30 GLY N . 52181 1 127 . 1 . 1 32 32 GLU H H 1 8.122 0.020 . 1 . . . . . 31 GLU H . 52181 1 128 . 1 . 1 32 32 GLU C C 13 174.632 0.3 . 1 . . . . . 31 GLU C . 52181 1 129 . 1 . 1 32 32 GLU CA C 13 54.495 0.3 . 1 . . . . . 31 GLU CA . 52181 1 130 . 1 . 1 32 32 GLU CB C 13 29.796 0.3 . 1 . . . . . 31 GLU CB . 52181 1 131 . 1 . 1 32 32 GLU N N 15 121.599 0.3 . 1 . . . . . 31 GLU N . 52181 1 132 . 1 . 1 34 34 LEU H H 1 8.288 0.020 . 1 . . . . . 33 LEU H . 52181 1 133 . 1 . 1 34 34 LEU C C 13 177.496 0.3 . 1 . . . . . 33 LEU C . 52181 1 134 . 1 . 1 34 34 LEU CA C 13 55.523 0.3 . 1 . . . . . 33 LEU CA . 52181 1 135 . 1 . 1 34 34 LEU CB C 13 42.117 0.3 . 1 . . . . . 33 LEU CB . 52181 1 136 . 1 . 1 34 34 LEU N N 15 121.650 0.3 . 1 . . . . . 33 LEU N . 52181 1 137 . 1 . 1 35 35 ARG H H 1 8.234 0.020 . 1 . . . . . 34 ARG H . 52181 1 138 . 1 . 1 35 35 ARG C C 13 176.046 0.3 . 1 . . . . . 34 ARG C . 52181 1 139 . 1 . 1 35 35 ARG CA C 13 55.750 0.3 . 1 . . . . . 34 ARG CA . 52181 1 140 . 1 . 1 35 35 ARG CB C 13 30.765 0.3 . 1 . . . . . 34 ARG CB . 52181 1 141 . 1 . 1 35 35 ARG N N 15 121.723 0.3 . 1 . . . . . 34 ARG N . 52181 1 142 . 1 . 1 36 36 LYS H H 1 8.279 0.020 . 1 . . . . . 35 LYS H . 52181 1 143 . 1 . 1 36 36 LYS C C 13 176.217 0.3 . 1 . . . . . 35 LYS C . 52181 1 144 . 1 . 1 36 36 LYS CA C 13 56.012 0.3 . 1 . . . . . 35 LYS CA . 52181 1 145 . 1 . 1 36 36 LYS CB C 13 33.104 0.3 . 1 . . . . . 35 LYS CB . 52181 1 146 . 1 . 1 36 36 LYS N N 15 122.680 0.3 . 1 . . . . . 35 LYS N . 52181 1 147 . 1 . 1 37 37 ARG H H 1 8.365 0.020 . 1 . . . . . 36 ARG H . 52181 1 148 . 1 . 1 37 37 ARG C C 13 174.130 0.3 . 1 . . . . . 36 ARG C . 52181 1 149 . 1 . 1 37 37 ARG CA C 13 53.868 0.3 . 1 . . . . . 36 ARG CA . 52181 1 150 . 1 . 1 37 37 ARG CB C 13 30.138 0.3 . 1 . . . . . 36 ARG CB . 52181 1 151 . 1 . 1 37 37 ARG N N 15 123.569 0.3 . 1 . . . . . 36 ARG N . 52181 1 152 . 1 . 1 39 39 ARG H H 1 8.448 0.020 . 1 . . . . . 38 ARG H . 52181 1 153 . 1 . 1 39 39 ARG C C 13 176.331 0.3 . 1 . . . . . 38 ARG C . 52181 1 154 . 1 . 1 39 39 ARG CA C 13 56.207 0.3 . 1 . . . . . 38 ARG CA . 52181 1 155 . 1 . 1 39 39 ARG CB C 13 30.936 0.3 . 1 . . . . . 38 ARG CB . 52181 1 156 . 1 . 1 39 39 ARG N N 15 121.741 0.3 . 1 . . . . . 38 ARG N . 52181 1 157 . 1 . 1 40 40 ARG H H 1 8.499 0.020 . 1 . . . . . 39 ARG H . 52181 1 158 . 1 . 1 40 40 ARG C C 13 175.624 0.3 . 1 . . . . . 39 ARG C . 52181 1 159 . 1 . 1 40 40 ARG CA C 13 55.960 0.3 . 1 . . . . . 39 ARG CA . 52181 1 160 . 1 . 1 40 40 ARG CB C 13 30.847 0.3 . 1 . . . . . 39 ARG CB . 52181 1 161 . 1 . 1 40 40 ARG N N 15 122.820 0.3 . 1 . . . . . 39 ARG N . 52181 1 162 . 1 . 1 41 41 ASP H H 1 8.369 0.020 . 1 . . . . . 40 ASP H . 52181 1 163 . 1 . 1 41 41 ASP C C 13 175.985 0.3 . 1 . . . . . 40 ASP C . 52181 1 164 . 1 . 1 41 41 ASP CA C 13 54.060 0.3 . 1 . . . . . 40 ASP CA . 52181 1 165 . 1 . 1 41 41 ASP CB C 13 41.490 0.3 . 1 . . . . . 40 ASP CB . 52181 1 166 . 1 . 1 41 41 ASP N N 15 121.425 0.3 . 1 . . . . . 40 ASP N . 52181 1 167 . 1 . 1 42 42 GLY H H 1 8.122 0.020 . 1 . . . . . 41 GLY H . 52181 1 168 . 1 . 1 42 42 GLY C C 13 171.766 0.3 . 1 . . . . . 41 GLY C . 52181 1 169 . 1 . 1 42 42 GLY CA C 13 44.699 0.3 . 1 . . . . . 41 GLY CA . 52181 1 170 . 1 . 1 42 42 GLY N N 15 108.834 0.3 . 1 . . . . . 41 GLY N . 52181 1 171 . 1 . 1 44 44 GLY H H 1 8.516 0.020 . 1 . . . . . 43 GLY H . 52181 1 172 . 1 . 1 44 44 GLY C C 13 174.088 0.3 . 1 . . . . . 43 GLY C . 52181 1 173 . 1 . 1 44 44 GLY CA C 13 45.276 0.3 . 1 . . . . . 43 GLY CA . 52181 1 174 . 1 . 1 44 44 GLY N N 15 109.327 0.3 . 1 . . . . . 43 GLY N . 52181 1 175 . 1 . 1 45 45 LEU H H 1 8.065 0.020 . 1 . . . . . 44 LEU H . 52181 1 176 . 1 . 1 45 45 LEU C C 13 177.392 0.3 . 1 . . . . . 44 LEU C . 52181 1 177 . 1 . 1 45 45 LEU CA C 13 55.123 0.3 . 1 . . . . . 44 LEU CA . 52181 1 178 . 1 . 1 45 45 LEU CB C 13 42.288 0.3 . 1 . . . . . 44 LEU CB . 52181 1 179 . 1 . 1 45 45 LEU N N 15 121.455 0.3 . 1 . . . . . 44 LEU N . 52181 1 180 . 1 . 1 46 46 GLU H H 1 8.488 0.020 . 1 . . . . . 45 GLU H . 52181 1 181 . 1 . 1 46 46 GLU C C 13 176.229 0.3 . 1 . . . . . 45 GLU C . 52181 1 182 . 1 . 1 46 46 GLU CA C 13 56.663 0.3 . 1 . . . . . 45 GLU CA . 52181 1 183 . 1 . 1 46 46 GLU CB C 13 30.024 0.3 . 1 . . . . . 45 GLU CB . 52181 1 184 . 1 . 1 46 46 GLU N N 15 121.680 0.3 . 1 . . . . . 45 GLU N . 52181 1 185 . 1 . 1 47 47 ARG H H 1 8.334 0.020 . 1 . . . . . 46 ARG H . 52181 1 186 . 1 . 1 47 47 ARG C C 13 176.069 0.3 . 1 . . . . . 46 ARG C . 52181 1 187 . 1 . 1 47 47 ARG CA C 13 55.693 0.3 . 1 . . . . . 46 ARG CA . 52181 1 188 . 1 . 1 47 47 ARG CB C 13 30.993 0.3 . 1 . . . . . 46 ARG CB . 52181 1 189 . 1 . 1 47 47 ARG N N 15 122.058 0.3 . 1 . . . . . 46 ARG N . 52181 1 190 . 1 . 1 48 48 SER H H 1 8.506 0.020 . 1 . . . . . 47 SER H . 52181 1 191 . 1 . 1 48 48 SER C C 13 172.807 0.3 . 1 . . . . . 47 SER C . 52181 1 192 . 1 . 1 48 48 SER CA C 13 56.555 0.3 . 1 . . . . . 47 SER CA . 52181 1 193 . 1 . 1 48 48 SER CB C 13 63.222 0.3 . 1 . . . . . 47 SER CB . 52181 1 194 . 1 . 1 48 48 SER N N 15 119.138 0.3 . 1 . . . . . 47 SER N . 52181 1 195 . 1 . 1 50 50 GLY H H 1 8.398 0.020 . 1 . . . . . 49 GLY H . 52181 1 196 . 1 . 1 50 50 GLY C C 13 173.830 0.3 . 1 . . . . . 49 GLY C . 52181 1 197 . 1 . 1 50 50 GLY CA C 13 44.923 0.3 . 1 . . . . . 49 GLY CA . 52181 1 198 . 1 . 1 50 50 GLY N N 15 109.061 0.3 . 1 . . . . . 49 GLY N . 52181 1 199 . 1 . 1 51 51 GLU H H 1 8.065 0.020 . 1 . . . . . 50 GLU H . 52181 1 200 . 1 . 1 51 51 GLU C C 13 174.826 0.3 . 1 . . . . . 50 GLU C . 52181 1 201 . 1 . 1 51 51 GLU CA C 13 54.210 0.3 . 1 . . . . . 50 GLU CA . 52181 1 202 . 1 . 1 51 51 GLU CB C 13 29.739 0.3 . 1 . . . . . 50 GLU CB . 52181 1 203 . 1 . 1 51 51 GLU N N 15 121.599 0.3 . 1 . . . . . 50 GLU N . 52181 1 204 . 1 . 1 53 53 GLY H H 1 8.551 0.020 . 1 . . . . . 52 GLY H . 52181 1 205 . 1 . 1 53 53 GLY C C 13 174.724 0.3 . 1 . . . . . 52 GLY C . 52181 1 206 . 1 . 1 53 53 GLY CA C 13 45.197 0.3 . 1 . . . . . 52 GLY CA . 52181 1 207 . 1 . 1 53 53 GLY N N 15 109.521 0.3 . 1 . . . . . 52 GLY N . 52181 1 208 . 1 . 1 54 54 GLY H H 1 8.210 0.020 . 1 . . . . . 53 GLY H . 52181 1 209 . 1 . 1 54 54 GLY C C 13 173.639 0.3 . 1 . . . . . 53 GLY C . 52181 1 210 . 1 . 1 54 54 GLY CA C 13 45.051 0.3 . 1 . . . . . 53 GLY CA . 52181 1 211 . 1 . 1 54 54 GLY N N 15 108.610 0.3 . 1 . . . . . 53 GLY N . 52181 1 212 . 1 . 1 55 55 ALA H H 1 8.186 0.020 . 1 . . . . . 54 ALA H . 52181 1 213 . 1 . 1 55 55 ALA C C 13 177.130 0.3 . 1 . . . . . 54 ALA C . 52181 1 214 . 1 . 1 55 55 ALA CA C 13 52.043 0.3 . 1 . . . . . 54 ALA CA . 52181 1 215 . 1 . 1 55 55 ALA CB C 13 19.471 0.3 . 1 . . . . . 54 ALA CB . 52181 1 216 . 1 . 1 55 55 ALA N N 15 123.582 0.3 . 1 . . . . . 54 ALA N . 52181 1 217 . 1 . 1 56 56 ALA H H 1 8.318 0.020 . 1 . . . . . 55 ALA H . 52181 1 218 . 1 . 1 56 56 ALA C C 13 175.556 0.3 . 1 . . . . . 55 ALA C . 52181 1 219 . 1 . 1 56 56 ALA CA C 13 50.445 0.3 . 1 . . . . . 55 ALA CA . 52181 1 220 . 1 . 1 56 56 ALA CB C 13 18.045 0.3 . 1 . . . . . 55 ALA CB . 52181 1 221 . 1 . 1 56 56 ALA N N 15 124.934 0.3 . 1 . . . . . 55 ALA N . 52181 1 222 . 1 . 1 58 58 GLU H H 1 8.552 0.020 . 1 . . . . . 57 GLU H . 52181 1 223 . 1 . 1 58 58 GLU C C 13 176.402 0.3 . 1 . . . . . 57 GLU C . 52181 1 224 . 1 . 1 58 58 GLU CA C 13 56.718 0.3 . 1 . . . . . 57 GLU CA . 52181 1 225 . 1 . 1 58 58 GLU CB C 13 30.025 0.3 . 1 . . . . . 57 GLU CB . 52181 1 226 . 1 . 1 58 58 GLU N N 15 120.964 0.3 . 1 . . . . . 57 GLU N . 52181 1 227 . 1 . 1 59 59 ARG H H 1 8.269 0.020 . 1 . . . . . 58 ARG H . 52181 1 228 . 1 . 1 59 59 ARG C C 13 175.921 0.3 . 1 . . . . . 58 ARG C . 52181 1 229 . 1 . 1 59 59 ARG CA C 13 55.807 0.3 . 1 . . . . . 58 ARG CA . 52181 1 230 . 1 . 1 59 59 ARG CB C 13 31.051 0.3 . 1 . . . . . 58 ARG CB . 52181 1 231 . 1 . 1 59 59 ARG N N 15 121.544 0.3 . 1 . . . . . 58 ARG N . 52181 1 232 . 1 . 1 60 60 GLU H H 1 8.397 0.020 . 1 . . . . . 59 GLU H . 52181 1 233 . 1 . 1 60 60 GLU C C 13 176.058 0.3 . 1 . . . . . 59 GLU C . 52181 1 234 . 1 . 1 60 60 GLU CA C 13 56.178 0.3 . 1 . . . . . 59 GLU CA . 52181 1 235 . 1 . 1 60 60 GLU CB C 13 30.275 0.3 . 1 . . . . . 59 GLU CB . 52181 1 236 . 1 . 1 60 60 GLU N N 15 122.429 0.3 . 1 . . . . . 59 GLU N . 52181 1 237 . 1 . 1 61 61 VAL H H 1 8.277 0.020 . 1 . . . . . 60 VAL H . 52181 1 238 . 1 . 1 61 61 VAL C C 13 174.369 0.3 . 1 . . . . . 60 VAL C . 52181 1 239 . 1 . 1 61 61 VAL CA C 13 59.800 0.3 . 1 . . . . . 60 VAL CA . 52181 1 240 . 1 . 1 61 61 VAL CB C 13 32.477 0.3 . 1 . . . . . 60 VAL CB . 52181 1 241 . 1 . 1 61 61 VAL N N 15 123.568 0.3 . 1 . . . . . 60 VAL N . 52181 1 242 . 1 . 1 63 63 ALA H H 1 8.399 0.020 . 1 . . . . . 62 ALA H . 52181 1 243 . 1 . 1 63 63 ALA C C 13 177.964 0.3 . 1 . . . . . 62 ALA C . 52181 1 244 . 1 . 1 63 63 ALA CA C 13 52.841 0.3 . 1 . . . . . 62 ALA CA . 52181 1 245 . 1 . 1 63 63 ALA CB C 13 18.958 0.3 . 1 . . . . . 62 ALA CB . 52181 1 246 . 1 . 1 63 63 ALA N N 15 124.510 0.3 . 1 . . . . . 62 ALA N . 52181 1 247 . 1 . 1 64 64 ALA H H 1 8.267 0.020 . 1 . . . . . 63 ALA H . 52181 1 248 . 1 . 1 64 64 ALA C C 13 177.620 0.3 . 1 . . . . . 63 ALA C . 52181 1 249 . 1 . 1 64 64 ALA CA C 13 52.628 0.3 . 1 . . . . . 63 ALA CA . 52181 1 250 . 1 . 1 64 64 ALA CB C 13 19.012 0.3 . 1 . . . . . 63 ALA CB . 52181 1 251 . 1 . 1 64 64 ALA N N 15 122.429 0.3 . 1 . . . . . 63 ALA N . 52181 1 252 . 1 . 1 65 65 ALA H H 1 8.164 0.020 . 1 . . . . . 64 ALA H . 52181 1 253 . 1 . 1 65 65 ALA C C 13 177.735 0.3 . 1 . . . . . 64 ALA C . 52181 1 254 . 1 . 1 65 65 ALA CA C 13 52.409 0.3 . 1 . . . . . 64 ALA CA . 52181 1 255 . 1 . 1 65 65 ALA CB C 13 19.038 0.3 . 1 . . . . . 64 ALA CB . 52181 1 256 . 1 . 1 65 65 ALA N N 15 122.786 0.3 . 1 . . . . . 64 ALA N . 52181 1 257 . 1 . 1 66 66 ARG H H 1 8.163 0.020 . 1 . . . . . 65 ARG H . 52181 1 258 . 1 . 1 66 66 ARG C C 13 176.861 0.3 . 1 . . . . . 65 ARG C . 52181 1 259 . 1 . 1 66 66 ARG CA C 13 56.294 0.3 . 1 . . . . . 65 ARG CA . 52181 1 260 . 1 . 1 66 66 ARG CB C 13 30.765 0.3 . 1 . . . . . 65 ARG CB . 52181 1 261 . 1 . 1 66 66 ARG N N 15 120.034 0.3 . 1 . . . . . 65 ARG N . 52181 1 262 . 1 . 1 67 67 GLY H H 1 8.389 0.020 . 1 . . . . . 66 GLY H . 52181 1 263 . 1 . 1 67 67 GLY C C 13 173.618 0.3 . 1 . . . . . 66 GLY C . 52181 1 264 . 1 . 1 67 67 GLY CA C 13 45.051 0.3 . 1 . . . . . 66 GLY CA . 52181 1 265 . 1 . 1 67 67 GLY N N 15 109.679 0.3 . 1 . . . . . 66 GLY N . 52181 1 266 . 1 . 1 68 68 CYS H H 1 8.204 0.020 . 1 . . . . . 67 CYS H . 52181 1 267 . 1 . 1 68 68 CYS C C 13 172.842 0.3 . 1 . . . . . 67 CYS C . 52181 1 268 . 1 . 1 68 68 CYS CA C 13 56.378 0.3 . 1 . . . . . 67 CYS CA . 52181 1 269 . 1 . 1 68 68 CYS CB C 13 27.514 0.3 . 1 . . . . . 67 CYS CB . 52181 1 270 . 1 . 1 68 68 CYS N N 15 120.114 0.3 . 1 . . . . . 67 CYS N . 52181 1 271 . 1 . 1 70 70 GLY H H 1 8.480 0.020 . 1 . . . . . 69 GLY H . 52181 1 272 . 1 . 1 70 70 GLY C C 13 173.830 0.3 . 1 . . . . . 69 GLY C . 52181 1 273 . 1 . 1 70 70 GLY CA C 13 45.083 0.3 . 1 . . . . . 69 GLY CA . 52181 1 274 . 1 . 1 70 70 GLY N N 15 109.668 0.3 . 1 . . . . . 69 GLY N . 52181 1 275 . 1 . 1 71 71 ALA H H 1 8.051 0.020 . 1 . . . . . 70 ALA H . 52181 1 276 . 1 . 1 71 71 ALA C C 13 177.461 0.3 . 1 . . . . . 70 ALA C . 52181 1 277 . 1 . 1 71 71 ALA CA C 13 52.310 0.3 . 1 . . . . . 70 ALA CA . 52181 1 278 . 1 . 1 71 71 ALA CB C 13 19.300 0.3 . 1 . . . . . 70 ALA CB . 52181 1 279 . 1 . 1 71 71 ALA N N 15 123.767 0.3 . 1 . . . . . 70 ALA N . 52181 1 280 . 1 . 1 76 76 LEU H H 1 7.957 0.020 . 1 . . . . . 75 LEU H . 52181 1 281 . 1 . 1 76 76 LEU C C 13 174.563 0.3 . 1 . . . . . 75 LEU C . 52181 1 282 . 1 . 1 76 76 LEU CA C 13 55.408 0.3 . 1 . . . . . 75 LEU CA . 52181 1 283 . 1 . 1 76 76 LEU CB C 13 42.174 0.3 . 1 . . . . . 75 LEU CB . 52181 1 284 . 1 . 1 76 76 LEU N N 15 120.367 0.3 . 1 . . . . . 75 LEU N . 52181 1 285 . 1 . 1 77 77 TRP H H 1 7.968 0.020 . 1 . . . . . 76 TRP H . 52181 1 286 . 1 . 1 77 77 TRP CA C 13 57.463 0.3 . 1 . . . . . 76 TRP CA . 52181 1 287 . 1 . 1 77 77 TRP CB C 13 29.441 0.3 . 1 . . . . . 76 TRP CB . 52181 1 288 . 1 . 1 77 77 TRP N N 15 121.176 0.3 . 1 . . . . . 76 TRP N . 52181 1 289 . 1 . 1 78 78 ARG H H 1 7.793 0.020 . 1 . . . . . 77 ARG H . 52181 1 290 . 1 . 1 78 78 ARG CA C 13 55.750 0.3 . 1 . . . . . 77 ARG CA . 52181 1 291 . 1 . 1 78 78 ARG CB C 13 31.165 0.3 . 1 . . . . . 77 ARG CB . 52181 1 292 . 1 . 1 78 78 ARG N N 15 122.884 0.3 . 1 . . . . . 77 ARG N . 52181 1 293 . 1 . 1 79 79 GLU H H 1 8.239 0.020 . 1 . . . . . 78 GLU H . 52181 1 294 . 1 . 1 79 79 GLU C C 13 174.074 0.3 . 1 . . . . . 78 GLU C . 52181 1 295 . 1 . 1 79 79 GLU CA C 13 55.751 0.3 . 1 . . . . . 78 GLU CA . 52181 1 296 . 1 . 1 79 79 GLU CB C 13 30.766 0.3 . 1 . . . . . 78 GLU CB . 52181 1 297 . 1 . 1 79 79 GLU N N 15 121.807 0.3 . 1 . . . . . 78 GLU N . 52181 1 298 . 1 . 1 84 84 ALA H H 1 8.213 0.020 . 1 . . . . . 83 ALA H . 52181 1 299 . 1 . 1 84 84 ALA C C 13 176.343 0.3 . 1 . . . . . 83 ALA C . 52181 1 300 . 1 . 1 84 84 ALA CA C 13 52.199 0.3 . 1 . . . . . 83 ALA CA . 52181 1 301 . 1 . 1 84 84 ALA CB C 13 19.249 0.3 . 1 . . . . . 83 ALA CB . 52181 1 302 . 1 . 1 84 84 ALA N N 15 124.019 0.3 . 1 . . . . . 83 ALA N . 52181 1 303 . 1 . 1 85 85 ALA H H 1 7.904 0.020 . 1 . . . . . 84 ALA H . 52181 1 304 . 1 . 1 85 85 ALA C C 13 170.457 0.3 . 1 . . . . . 84 ALA C . 52181 1 305 . 1 . 1 85 85 ALA CA C 13 53.697 0.3 . 1 . . . . . 84 ALA CA . 52181 1 306 . 1 . 1 85 85 ALA CB C 13 20.155 0.3 . 1 . . . . . 84 ALA CB . 52181 1 307 . 1 . 1 85 85 ALA N N 15 129.374 0.3 . 1 . . . . . 84 ALA N . 52181 1 stop_ save_