data_52186 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52186 _Entry.Title ; DBC1 52-120 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-20 _Entry.Accession_date 2023-10-20 _Entry.Last_release_date 2023-10-20 _Entry.Original_release_date 2023-10-20 _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 . . . . 52186 2 'Yong Joon' Kim . . . . 52186 3 Angela Gronenborn . . . . 52186 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52186 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 52186 '15N chemical shifts' 65 52186 '1H chemical shifts' 65 52186 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 . 52186 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52186 _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. . . 52186 1 2 You-Jin Choi Y. J. . . 52186 1 3 'Yong Joon' Kim Y. J. . . 52186 1 4 Yunhan Yang Y. . . . 52186 1 5 Christopher DeHaven C. . . . 52186 1 6 Lariah Thompson L. . . . 52186 1 7 Ryan Ponticelli R. . . . 52186 1 8 Mara Mermigos M. M. . . 52186 1 9 Laurel Thomas L. . . . 52186 1 10 Andrea Marquez A. . . . 52186 1 11 Ian Sipula I. . . . 52186 1 12 'Jongsook Kim' Kemper J. K. . . 52186 1 13 Michael Jurczak M. . . . 52186 1 14 Gary Thomas G. . . . 52186 1 15 Angela Gronenborn A. M. . . 52186 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52186 _Assembly.ID 1 _Assembly.Name 'DBC1 52-120' _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 'DBC1 52-120' 1 $entity_1 . . yes native no no . . . 52186 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52186 _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 ; SEFGEKQRVFTGIVTSLHDY FGVVDEEVFFQLSVVKGRLP QLGEKVLVKAAYNPGQAVPW NAVKVQTLSNQP ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 -2 SER . 52186 1 2 -1 GLU . 52186 1 3 0 PHE . 52186 1 4 52 GLY . 52186 1 5 53 GLU . 52186 1 6 54 LYS . 52186 1 7 55 GLN . 52186 1 8 56 ARG . 52186 1 9 57 VAL . 52186 1 10 58 PHE . 52186 1 11 59 THR . 52186 1 12 60 GLY . 52186 1 13 61 ILE . 52186 1 14 62 VAL . 52186 1 15 63 THR . 52186 1 16 64 SER . 52186 1 17 65 LEU . 52186 1 18 66 HIS . 52186 1 19 67 ASP . 52186 1 20 68 TYR . 52186 1 21 69 PHE . 52186 1 22 70 GLY . 52186 1 23 71 VAL . 52186 1 24 72 VAL . 52186 1 25 73 ASP . 52186 1 26 74 GLU . 52186 1 27 75 GLU . 52186 1 28 76 VAL . 52186 1 29 77 PHE . 52186 1 30 78 PHE . 52186 1 31 79 GLN . 52186 1 32 80 LEU . 52186 1 33 81 SER . 52186 1 34 82 VAL . 52186 1 35 83 VAL . 52186 1 36 84 LYS . 52186 1 37 85 GLY . 52186 1 38 86 ARG . 52186 1 39 87 LEU . 52186 1 40 88 PRO . 52186 1 41 89 GLN . 52186 1 42 90 LEU . 52186 1 43 91 GLY . 52186 1 44 92 GLU . 52186 1 45 93 LYS . 52186 1 46 94 VAL . 52186 1 47 95 LEU . 52186 1 48 96 VAL . 52186 1 49 97 LYS . 52186 1 50 98 ALA . 52186 1 51 99 ALA . 52186 1 52 100 TYR . 52186 1 53 101 ASN . 52186 1 54 102 PRO . 52186 1 55 103 GLY . 52186 1 56 104 GLN . 52186 1 57 105 ALA . 52186 1 58 106 VAL . 52186 1 59 107 PRO . 52186 1 60 108 TRP . 52186 1 61 109 ASN . 52186 1 62 110 ALA . 52186 1 63 111 VAL . 52186 1 64 112 LYS . 52186 1 65 113 VAL . 52186 1 66 114 GLN . 52186 1 67 115 THR . 52186 1 68 116 LEU . 52186 1 69 117 SER . 52186 1 70 118 ASN . 52186 1 71 119 GLN . 52186 1 72 120 PRO . 52186 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 52186 1 . GLU 2 2 52186 1 . PHE 3 3 52186 1 . GLY 4 4 52186 1 . GLU 5 5 52186 1 . LYS 6 6 52186 1 . GLN 7 7 52186 1 . ARG 8 8 52186 1 . VAL 9 9 52186 1 . PHE 10 10 52186 1 . THR 11 11 52186 1 . GLY 12 12 52186 1 . ILE 13 13 52186 1 . VAL 14 14 52186 1 . THR 15 15 52186 1 . SER 16 16 52186 1 . LEU 17 17 52186 1 . HIS 18 18 52186 1 . ASP 19 19 52186 1 . TYR 20 20 52186 1 . PHE 21 21 52186 1 . GLY 22 22 52186 1 . VAL 23 23 52186 1 . VAL 24 24 52186 1 . ASP 25 25 52186 1 . GLU 26 26 52186 1 . GLU 27 27 52186 1 . VAL 28 28 52186 1 . PHE 29 29 52186 1 . PHE 30 30 52186 1 . GLN 31 31 52186 1 . LEU 32 32 52186 1 . SER 33 33 52186 1 . VAL 34 34 52186 1 . VAL 35 35 52186 1 . LYS 36 36 52186 1 . GLY 37 37 52186 1 . ARG 38 38 52186 1 . LEU 39 39 52186 1 . PRO 40 40 52186 1 . GLN 41 41 52186 1 . LEU 42 42 52186 1 . GLY 43 43 52186 1 . GLU 44 44 52186 1 . LYS 45 45 52186 1 . VAL 46 46 52186 1 . LEU 47 47 52186 1 . VAL 48 48 52186 1 . LYS 49 49 52186 1 . ALA 50 50 52186 1 . ALA 51 51 52186 1 . TYR 52 52 52186 1 . ASN 53 53 52186 1 . PRO 54 54 52186 1 . GLY 55 55 52186 1 . GLN 56 56 52186 1 . ALA 57 57 52186 1 . VAL 58 58 52186 1 . PRO 59 59 52186 1 . TRP 60 60 52186 1 . ASN 61 61 52186 1 . ALA 62 62 52186 1 . VAL 63 63 52186 1 . LYS 64 64 52186 1 . VAL 65 65 52186 1 . GLN 66 66 52186 1 . THR 67 67 52186 1 . LEU 68 68 52186 1 . SER 69 69 52186 1 . ASN 70 70 52186 1 . GLN 71 71 52186 1 . PRO 72 72 52186 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 52186 _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 . . . . . . . . . . . . . 52186 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 52186 _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 GST and the protein of interest has been shortened and a TEV site is inserted' 52186 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52186 _Sample.ID 1 _Sample.Name 'DBC1 52-120' _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 'DBC1 52-120' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 75 50 100 uM . . . . 52186 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52186 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52186 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 52186 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 52186 _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 52186 1 pH 7 . pH 52186 1 pressure 1 . atm 52186 1 temperature 298 . K 52186 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52186 _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 . 52186 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52186 _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 processing . 52186 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52186 _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' . 52186 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 52186 _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 52186 _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 . . . . . . . . . . . . . . . . . 52186 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52186 1 3 '3D HNCOCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52186 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52186 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52186 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 52186 _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 . . . . . 52186 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52186 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52186 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 52186 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'DBC1 52-120 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' . . . 52186 1 3 '3D HNCOCACB' . . . 52186 1 4 '3D HNCO' . . . 52186 1 5 '3D HNCACO' . . . 52186 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 . . 52186 1 2 $software_2 . . 52186 1 3 $software_3 . . 52186 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 PHE H H 1 8.379 0.020 . 1 . . . . . 0 PHE H . 52186 1 2 . 1 . 1 3 3 PHE C C 13 176.233 0.3 . 1 . . . . . 0 PHE C . 52186 1 3 . 1 . 1 3 3 PHE CA C 13 57.919 0.3 . 1 . . . . . 0 PHE CA . 52186 1 4 . 1 . 1 3 3 PHE CB C 13 39.492 0.3 . 1 . . . . . 0 PHE CB . 52186 1 5 . 1 . 1 3 3 PHE N N 15 120.328 0.3 . 1 . . . . . 0 PHE N . 52186 1 6 . 1 . 1 4 4 GLY H H 1 8.210 0.020 . 1 . . . . . 52 GLY H . 52186 1 7 . 1 . 1 4 4 GLY C C 13 173.843 0.3 . 1 . . . . . 52 GLY C . 52186 1 8 . 1 . 1 4 4 GLY CA C 13 45.235 0.3 . 1 . . . . . 52 GLY CA . 52186 1 9 . 1 . 1 4 4 GLY N N 15 109.996 0.3 . 1 . . . . . 52 GLY N . 52186 1 10 . 1 . 1 5 5 GLU H H 1 8.259 0.020 . 1 . . . . . 53 GLU H . 52186 1 11 . 1 . 1 5 5 GLU C C 13 176.631 0.3 . 1 . . . . . 53 GLU C . 52186 1 12 . 1 . 1 5 5 GLU CA C 13 56.835 0.3 . 1 . . . . . 53 GLU CA . 52186 1 13 . 1 . 1 5 5 GLU CB C 13 30.591 0.3 . 1 . . . . . 53 GLU CB . 52186 1 14 . 1 . 1 5 5 GLU N N 15 120.328 0.3 . 1 . . . . . 53 GLU N . 52186 1 15 . 1 . 1 6 6 LYS H H 1 8.462 0.020 . 1 . . . . . 54 LYS H . 52186 1 16 . 1 . 1 6 6 LYS C C 13 175.547 0.3 . 1 . . . . . 54 LYS C . 52186 1 17 . 1 . 1 6 6 LYS CA C 13 56.322 0.3 . 1 . . . . . 54 LYS CA . 52186 1 18 . 1 . 1 6 6 LYS CB C 13 33.558 0.3 . 1 . . . . . 54 LYS CB . 52186 1 19 . 1 . 1 6 6 LYS N N 15 121.105 0.3 . 1 . . . . . 54 LYS N . 52186 1 20 . 1 . 1 7 7 GLN H H 1 8.400 0.020 . 1 . . . . . 55 GLN H . 52186 1 21 . 1 . 1 7 7 GLN C C 13 175.193 0.3 . 1 . . . . . 55 GLN C . 52186 1 22 . 1 . 1 7 7 GLN CA C 13 54.953 0.3 . 1 . . . . . 55 GLN CA . 52186 1 23 . 1 . 1 7 7 GLN CB C 13 31.904 0.3 . 1 . . . . . 55 GLN CB . 52186 1 24 . 1 . 1 7 7 GLN N N 15 119.863 0.3 . 1 . . . . . 55 GLN N . 52186 1 25 . 1 . 1 8 8 ARG H H 1 8.994 0.020 . 1 . . . . . 56 ARG H . 52186 1 26 . 1 . 1 8 8 ARG C C 13 174.201 0.3 . 1 . . . . . 56 ARG C . 52186 1 27 . 1 . 1 8 8 ARG CA C 13 55.751 0.3 . 1 . . . . . 56 ARG CA . 52186 1 28 . 1 . 1 8 8 ARG CB C 13 34.870 0.3 . 1 . . . . . 56 ARG CB . 52186 1 29 . 1 . 1 8 8 ARG N N 15 121.229 0.3 . 1 . . . . . 56 ARG N . 52186 1 30 . 1 . 1 9 9 VAL H H 1 8.620 0.020 . 1 . . . . . 57 VAL H . 52186 1 31 . 1 . 1 9 9 VAL C C 13 175.581 0.3 . 1 . . . . . 57 VAL C . 52186 1 32 . 1 . 1 9 9 VAL CA C 13 61.171 0.3 . 1 . . . . . 57 VAL CA . 52186 1 33 . 1 . 1 9 9 VAL CB C 13 33.273 0.3 . 1 . . . . . 57 VAL CB . 52186 1 34 . 1 . 1 9 9 VAL N N 15 125.548 0.3 . 1 . . . . . 57 VAL N . 52186 1 35 . 1 . 1 10 10 PHE H H 1 9.115 0.020 . 1 . . . . . 58 PHE H . 52186 1 36 . 1 . 1 10 10 PHE C C 13 171.725 0.3 . 1 . . . . . 58 PHE C . 52186 1 37 . 1 . 1 10 10 PHE CA C 13 55.845 0.3 . 1 . . . . . 58 PHE CA . 52186 1 38 . 1 . 1 10 10 PHE CB C 13 40.576 0.3 . 1 . . . . . 58 PHE CB . 52186 1 39 . 1 . 1 10 10 PHE N N 15 125.074 0.3 . 1 . . . . . 58 PHE N . 52186 1 40 . 1 . 1 11 11 THR H H 1 8.400 0.020 . 1 . . . . . 59 THR H . 52186 1 41 . 1 . 1 11 11 THR C C 13 174.953 0.3 . 1 . . . . . 59 THR C . 52186 1 42 . 1 . 1 11 11 THR N N 15 114.182 0.3 . 1 . . . . . 59 THR N . 52186 1 43 . 1 . 1 12 12 GLY H H 1 8.650 0.020 . 1 . . . . . 60 GLY H . 52186 1 44 . 1 . 1 12 12 GLY C C 13 170.724 0.3 . 1 . . . . . 60 GLY C . 52186 1 45 . 1 . 1 12 12 GLY CA C 13 44.915 0.3 . 1 . . . . . 60 GLY CA . 52186 1 46 . 1 . 1 12 12 GLY N N 15 113.774 0.3 . 1 . . . . . 60 GLY N . 52186 1 47 . 1 . 1 13 13 ILE H H 1 9.067 0.020 . 1 . . . . . 61 ILE H . 52186 1 48 . 1 . 1 13 13 ILE C C 13 176.277 0.3 . 1 . . . . . 61 ILE C . 52186 1 49 . 1 . 1 13 13 ILE CA C 13 58.661 0.3 . 1 . . . . . 61 ILE CA . 52186 1 50 . 1 . 1 13 13 ILE CB C 13 40.690 0.3 . 1 . . . . . 61 ILE CB . 52186 1 51 . 1 . 1 13 13 ILE N N 15 119.211 0.3 . 1 . . . . . 61 ILE N . 52186 1 52 . 1 . 1 14 14 VAL H H 1 8.271 0.020 . 1 . . . . . 62 VAL H . 52186 1 53 . 1 . 1 14 14 VAL C C 13 176.562 0.3 . 1 . . . . . 62 VAL C . 52186 1 54 . 1 . 1 14 14 VAL CA C 13 64.138 0.3 . 1 . . . . . 62 VAL CA . 52186 1 55 . 1 . 1 14 14 VAL CB C 13 31.390 0.3 . 1 . . . . . 62 VAL CB . 52186 1 56 . 1 . 1 14 14 VAL N N 15 125.462 0.3 . 1 . . . . . 62 VAL N . 52186 1 57 . 1 . 1 15 15 THR H H 1 9.459 0.020 . 1 . . . . . 63 THR H . 52186 1 58 . 1 . 1 15 15 THR C C 13 175.536 0.3 . 1 . . . . . 63 THR C . 52186 1 59 . 1 . 1 15 15 THR CA C 13 63.054 0.3 . 1 . . . . . 63 THR CA . 52186 1 60 . 1 . 1 15 15 THR CB C 13 69.501 0.3 . 1 . . . . . 63 THR CB . 52186 1 61 . 1 . 1 15 15 THR N N 15 123.447 0.3 . 1 . . . . . 63 THR N . 52186 1 62 . 1 . 1 16 16 SER H H 1 7.759 0.020 . 1 . . . . . 64 SER H . 52186 1 63 . 1 . 1 16 16 SER C C 13 171.463 0.3 . 1 . . . . . 64 SER C . 52186 1 64 . 1 . 1 16 16 SER CA C 13 59.118 0.3 . 1 . . . . . 64 SER CA . 52186 1 65 . 1 . 1 16 16 SER CB C 13 65.279 0.3 . 1 . . . . . 64 SER CB . 52186 1 66 . 1 . 1 16 16 SER N N 15 115.082 0.3 . 1 . . . . . 64 SER N . 52186 1 67 . 1 . 1 17 17 LEU H H 1 8.282 0.020 . 1 . . . . . 65 LEU H . 52186 1 68 . 1 . 1 17 17 LEU C C 13 173.939 0.3 . 1 . . . . . 65 LEU C . 52186 1 69 . 1 . 1 17 17 LEU CA C 13 55.466 0.3 . 1 . . . . . 65 LEU CA . 52186 1 70 . 1 . 1 17 17 LEU CB C 13 46.053 0.3 . 1 . . . . . 65 LEU CB . 52186 1 71 . 1 . 1 17 17 LEU N N 15 123.337 0.3 . 1 . . . . . 65 LEU N . 52186 1 72 . 1 . 1 18 18 HIS H H 1 8.389 0.020 . 1 . . . . . 66 HIS H . 52186 1 73 . 1 . 1 18 18 HIS C C 13 174.077 0.3 . 1 . . . . . 66 HIS C . 52186 1 74 . 1 . 1 18 18 HIS CA C 13 54.325 0.3 . 1 . . . . . 66 HIS CA . 52186 1 75 . 1 . 1 18 18 HIS CB C 13 30.860 0.3 . 1 . . . . . 66 HIS CB . 52186 1 76 . 1 . 1 18 18 HIS N N 15 124.582 0.3 . 1 . . . . . 66 HIS N . 52186 1 77 . 1 . 1 19 19 ASP H H 1 8.223 0.020 . 1 . . . . . 67 ASP H . 52186 1 78 . 1 . 1 19 19 ASP C C 13 177.029 0.3 . 1 . . . . . 67 ASP C . 52186 1 79 . 1 . 1 19 19 ASP N N 15 118.497 0.3 . 1 . . . . . 67 ASP N . 52186 1 80 . 1 . 1 20 20 TYR H H 1 8.037 0.020 . 1 . . . . . 68 TYR H . 52186 1 81 . 1 . 1 20 20 TYR C C 13 175.239 0.3 . 1 . . . . . 68 TYR C . 52186 1 82 . 1 . 1 20 20 TYR CA C 13 57.278 0.3 . 1 . . . . . 68 TYR CA . 52186 1 83 . 1 . 1 20 20 TYR CB C 13 39.525 0.3 . 1 . . . . . 68 TYR CB . 52186 1 84 . 1 . 1 20 20 TYR N N 15 111.600 0.3 . 1 . . . . . 68 TYR N . 52186 1 85 . 1 . 1 21 21 PHE H H 1 7.220 0.020 . 1 . . . . . 69 PHE H . 52186 1 86 . 1 . 1 21 21 PHE C C 13 171.110 0.3 . 1 . . . . . 69 PHE C . 52186 1 87 . 1 . 1 21 21 PHE CA C 13 55.712 0.3 . 1 . . . . . 69 PHE CA . 52186 1 88 . 1 . 1 21 21 PHE CB C 13 41.885 0.3 . 1 . . . . . 69 PHE CB . 52186 1 89 . 1 . 1 21 21 PHE N N 15 118.479 0.3 . 1 . . . . . 69 PHE N . 52186 1 90 . 1 . 1 22 22 GLY H H 1 8.270 0.020 . 1 . . . . . 70 GLY H . 52186 1 91 . 1 . 1 22 22 GLY C C 13 170.430 0.3 . 1 . . . . . 70 GLY C . 52186 1 92 . 1 . 1 22 22 GLY CA C 13 44.255 0.3 . 1 . . . . . 70 GLY CA . 52186 1 93 . 1 . 1 22 22 GLY N N 15 106.141 0.3 . 1 . . . . . 70 GLY N . 52186 1 94 . 1 . 1 23 23 VAL H H 1 8.290 0.020 . 1 . . . . . 71 VAL H . 52186 1 95 . 1 . 1 23 23 VAL C C 13 175.022 0.3 . 1 . . . . . 71 VAL C . 52186 1 96 . 1 . 1 23 23 VAL CA C 13 60.886 0.3 . 1 . . . . . 71 VAL CA . 52186 1 97 . 1 . 1 23 23 VAL CB C 13 35.612 0.3 . 1 . . . . . 71 VAL CB . 52186 1 98 . 1 . 1 23 23 VAL N N 15 118.000 0.3 . 1 . . . . . 71 VAL N . 52186 1 99 . 1 . 1 24 24 VAL H H 1 9.683 0.020 . 1 . . . . . 72 VAL H . 52186 1 100 . 1 . 1 24 24 VAL C C 13 176.391 0.3 . 1 . . . . . 72 VAL C . 52186 1 101 . 1 . 1 24 24 VAL CA C 13 60.373 0.3 . 1 . . . . . 72 VAL CA . 52186 1 102 . 1 . 1 24 24 VAL CB C 13 34.300 0.3 . 1 . . . . . 72 VAL CB . 52186 1 103 . 1 . 1 24 24 VAL N N 15 126.297 0.3 . 1 . . . . . 72 VAL N . 52186 1 104 . 1 . 1 25 25 ASP H H 1 9.965 0.020 . 1 . . . . . 73 ASP H . 52186 1 105 . 1 . 1 25 25 ASP C C 13 174.304 0.3 . 1 . . . . . 73 ASP C . 52186 1 106 . 1 . 1 25 25 ASP CA C 13 55.923 0.3 . 1 . . . . . 73 ASP CA . 52186 1 107 . 1 . 1 25 25 ASP CB C 13 38.807 0.3 . 1 . . . . . 73 ASP CB . 52186 1 108 . 1 . 1 25 25 ASP N N 15 127.527 0.3 . 1 . . . . . 73 ASP N . 52186 1 109 . 1 . 1 26 26 GLU H H 1 8.343 0.020 . 1 . . . . . 74 GLU H . 52186 1 110 . 1 . 1 26 26 GLU C C 13 176.174 0.3 . 1 . . . . . 74 GLU C . 52186 1 111 . 1 . 1 26 26 GLU CA C 13 58.718 0.3 . 1 . . . . . 74 GLU CA . 52186 1 112 . 1 . 1 26 26 GLU CB C 13 28.595 0.3 . 1 . . . . . 74 GLU CB . 52186 1 113 . 1 . 1 26 26 GLU N N 15 109.183 0.3 . 1 . . . . . 74 GLU N . 52186 1 114 . 1 . 1 27 27 GLU H H 1 7.957 0.020 . 1 . . . . . 75 GLU H . 52186 1 115 . 1 . 1 27 27 GLU C C 13 174.133 0.3 . 1 . . . . . 75 GLU C . 52186 1 116 . 1 . 1 27 27 GLU CA C 13 57.862 0.3 . 1 . . . . . 75 GLU CA . 52186 1 117 . 1 . 1 27 27 GLU CB C 13 34.129 0.3 . 1 . . . . . 75 GLU CB . 52186 1 118 . 1 . 1 27 27 GLU N N 15 117.503 0.3 . 1 . . . . . 75 GLU N . 52186 1 119 . 1 . 1 28 28 VAL H H 1 8.494 0.020 . 1 . . . . . 76 VAL H . 52186 1 120 . 1 . 1 28 28 VAL C C 13 174.999 0.3 . 1 . . . . . 76 VAL C . 52186 1 121 . 1 . 1 28 28 VAL CA C 13 61.970 0.3 . 1 . . . . . 76 VAL CA . 52186 1 122 . 1 . 1 28 28 VAL CB C 13 32.816 0.3 . 1 . . . . . 76 VAL CB . 52186 1 123 . 1 . 1 28 28 VAL N N 15 119.366 0.3 . 1 . . . . . 76 VAL N . 52186 1 124 . 1 . 1 29 29 PHE H H 1 8.391 0.020 . 1 . . . . . 77 PHE H . 52186 1 125 . 1 . 1 29 29 PHE C C 13 175.307 0.3 . 1 . . . . . 77 PHE C . 52186 1 126 . 1 . 1 29 29 PHE CA C 13 58.205 0.3 . 1 . . . . . 77 PHE CA . 52186 1 127 . 1 . 1 29 29 PHE CB C 13 40.918 0.3 . 1 . . . . . 77 PHE CB . 52186 1 128 . 1 . 1 29 29 PHE N N 15 131.460 0.3 . 1 . . . . . 77 PHE N . 52186 1 129 . 1 . 1 30 30 PHE H H 1 8.978 0.020 . 1 . . . . . 78 PHE H . 52186 1 130 . 1 . 1 30 30 PHE C C 13 173.014 0.3 . 1 . . . . . 78 PHE C . 52186 1 131 . 1 . 1 30 30 PHE CA C 13 54.953 0.3 . 1 . . . . . 78 PHE CA . 52186 1 132 . 1 . 1 30 30 PHE CB C 13 43.314 0.3 . 1 . . . . . 78 PHE CB . 52186 1 133 . 1 . 1 30 30 PHE N N 15 119.832 0.3 . 1 . . . . . 78 PHE N . 52186 1 134 . 1 . 1 31 31 GLN H H 1 8.921 0.020 . 1 . . . . . 79 GLN H . 52186 1 135 . 1 . 1 31 31 GLN C C 13 178.296 0.3 . 1 . . . . . 79 GLN C . 52186 1 136 . 1 . 1 31 31 GLN CA C 13 55.694 0.3 . 1 . . . . . 79 GLN CA . 52186 1 137 . 1 . 1 31 31 GLN CB C 13 29.850 0.3 . 1 . . . . . 79 GLN CB . 52186 1 138 . 1 . 1 31 31 GLN N N 15 122.685 0.3 . 1 . . . . . 79 GLN N . 52186 1 139 . 1 . 1 32 32 LEU H H 1 8.326 0.020 . 1 . . . . . 80 LEU H . 52186 1 140 . 1 . 1 32 32 LEU C C 13 179.003 0.3 . 1 . . . . . 80 LEU C . 52186 1 141 . 1 . 1 32 32 LEU CA C 13 58.433 0.3 . 1 . . . . . 80 LEU CA . 52186 1 142 . 1 . 1 32 32 LEU CB C 13 39.663 0.3 . 1 . . . . . 80 LEU CB . 52186 1 143 . 1 . 1 32 32 LEU N N 15 123.657 0.3 . 1 . . . . . 80 LEU N . 52186 1 144 . 1 . 1 33 33 SER H H 1 8.134 0.020 . 1 . . . . . 81 SER H . 52186 1 145 . 1 . 1 33 33 SER CA C 13 60.087 0.3 . 1 . . . . . 81 SER CA . 52186 1 146 . 1 . 1 33 33 SER CB C 13 62.940 0.3 . 1 . . . . . 81 SER CB . 52186 1 147 . 1 . 1 33 33 SER N N 15 111.139 0.3 . 1 . . . . . 81 SER N . 52186 1 148 . 1 . 1 34 34 VAL H H 1 7.650 0.020 . 1 . . . . . 82 VAL H . 52186 1 149 . 1 . 1 34 34 VAL C C 13 176.584 0.3 . 1 . . . . . 82 VAL C . 52186 1 150 . 1 . 1 34 34 VAL CA C 13 61.228 0.3 . 1 . . . . . 82 VAL CA . 52186 1 151 . 1 . 1 34 34 VAL CB C 13 30.591 0.3 . 1 . . . . . 82 VAL CB . 52186 1 152 . 1 . 1 34 34 VAL N N 15 114.120 0.3 . 1 . . . . . 82 VAL N . 52186 1 153 . 1 . 1 35 35 VAL H H 1 7.572 0.020 . 1 . . . . . 83 VAL H . 52186 1 154 . 1 . 1 35 35 VAL C C 13 176.038 0.3 . 1 . . . . . 83 VAL C . 52186 1 155 . 1 . 1 35 35 VAL CA C 13 62.198 0.3 . 1 . . . . . 83 VAL CA . 52186 1 156 . 1 . 1 35 35 VAL CB C 13 31.276 0.3 . 1 . . . . . 83 VAL CB . 52186 1 157 . 1 . 1 35 35 VAL N N 15 123.805 0.3 . 1 . . . . . 83 VAL N . 52186 1 158 . 1 . 1 36 36 LYS H H 1 8.668 0.020 . 1 . . . . . 84 LYS H . 52186 1 159 . 1 . 1 36 36 LYS C C 13 175.889 0.3 . 1 . . . . . 84 LYS C . 52186 1 160 . 1 . 1 36 36 LYS CA C 13 54.097 0.3 . 1 . . . . . 84 LYS CA . 52186 1 161 . 1 . 1 36 36 LYS CB C 13 32.873 0.3 . 1 . . . . . 84 LYS CB . 52186 1 162 . 1 . 1 36 36 LYS N N 15 130.136 0.3 . 1 . . . . . 84 LYS N . 52186 1 163 . 1 . 1 37 37 GLY H H 1 8.770 0.020 . 1 . . . . . 85 GLY H . 52186 1 164 . 1 . 1 37 37 GLY C C 13 172.696 0.3 . 1 . . . . . 85 GLY C . 52186 1 165 . 1 . 1 37 37 GLY CA C 13 44.056 0.3 . 1 . . . . . 85 GLY CA . 52186 1 166 . 1 . 1 37 37 GLY N N 15 116.293 0.3 . 1 . . . . . 85 GLY N . 52186 1 167 . 1 . 1 38 38 ARG H H 1 8.268 0.020 . 1 . . . . . 86 ARG H . 52186 1 168 . 1 . 1 38 38 ARG C C 13 175.878 0.3 . 1 . . . . . 86 ARG C . 52186 1 169 . 1 . 1 38 38 ARG CA C 13 56.208 0.3 . 1 . . . . . 86 ARG CA . 52186 1 170 . 1 . 1 38 38 ARG CB C 13 30.363 0.3 . 1 . . . . . 86 ARG CB . 52186 1 171 . 1 . 1 38 38 ARG N N 15 122.376 0.3 . 1 . . . . . 86 ARG N . 52186 1 172 . 1 . 1 39 39 LEU H H 1 8.470 0.020 . 1 . . . . . 87 LEU H . 52186 1 173 . 1 . 1 39 39 LEU C C 13 175.399 0.3 . 1 . . . . . 87 LEU C . 52186 1 174 . 1 . 1 39 39 LEU CA C 13 53.412 0.3 . 1 . . . . . 87 LEU CA . 52186 1 175 . 1 . 1 39 39 LEU CB C 13 40.747 0.3 . 1 . . . . . 87 LEU CB . 52186 1 176 . 1 . 1 39 39 LEU N N 15 123.454 0.3 . 1 . . . . . 87 LEU N . 52186 1 177 . 1 . 1 41 41 GLN H H 1 8.843 0.020 . 1 . . . . . 89 GLN H . 52186 1 178 . 1 . 1 41 41 GLN C C 13 175.958 0.3 . 1 . . . . . 89 GLN C . 52186 1 179 . 1 . 1 41 41 GLN CA C 13 53.469 0.3 . 1 . . . . . 89 GLN CA . 52186 1 180 . 1 . 1 41 41 GLN CB C 13 30.820 0.3 . 1 . . . . . 89 GLN CB . 52186 1 181 . 1 . 1 41 41 GLN N N 15 117.131 0.3 . 1 . . . . . 89 GLN N . 52186 1 182 . 1 . 1 42 42 LEU H H 1 8.447 0.020 . 1 . . . . . 90 LEU H . 52186 1 183 . 1 . 1 42 42 LEU C C 13 178.490 0.3 . 1 . . . . . 90 LEU C . 52186 1 184 . 1 . 1 42 42 LEU CA C 13 57.121 0.3 . 1 . . . . . 90 LEU CA . 52186 1 185 . 1 . 1 42 42 LEU CB C 13 41.831 0.3 . 1 . . . . . 90 LEU CB . 52186 1 186 . 1 . 1 42 42 LEU N N 15 120.825 0.3 . 1 . . . . . 90 LEU N . 52186 1 187 . 1 . 1 43 43 GLY H H 1 8.952 0.020 . 1 . . . . . 91 GLY H . 52186 1 188 . 1 . 1 43 43 GLY C C 13 173.345 0.3 . 1 . . . . . 91 GLY C . 52186 1 189 . 1 . 1 43 43 GLY CA C 13 45.311 0.3 . 1 . . . . . 91 GLY CA . 52186 1 190 . 1 . 1 43 43 GLY N N 15 113.933 0.3 . 1 . . . . . 91 GLY N . 52186 1 191 . 1 . 1 44 44 GLU H H 1 7.926 0.020 . 1 . . . . . 92 GLU H . 52186 1 192 . 1 . 1 44 44 GLU C C 13 175.228 0.3 . 1 . . . . . 92 GLU C . 52186 1 193 . 1 . 1 44 44 GLU CA C 13 56.950 0.3 . 1 . . . . . 92 GLU CA . 52186 1 194 . 1 . 1 44 44 GLU CB C 13 31.561 0.3 . 1 . . . . . 92 GLU CB . 52186 1 195 . 1 . 1 44 44 GLU N N 15 121.167 0.3 . 1 . . . . . 92 GLU N . 52186 1 196 . 1 . 1 45 45 LYS H H 1 8.326 0.020 . 1 . . . . . 93 LYS H . 52186 1 197 . 1 . 1 45 45 LYS C C 13 176.425 0.3 . 1 . . . . . 93 LYS C . 52186 1 198 . 1 . 1 45 45 LYS CA C 13 55.866 0.3 . 1 . . . . . 93 LYS CA . 52186 1 199 . 1 . 1 45 45 LYS CB C 13 33.672 0.3 . 1 . . . . . 93 LYS CB . 52186 1 200 . 1 . 1 45 45 LYS N N 15 122.632 0.3 . 1 . . . . . 93 LYS N . 52186 1 201 . 1 . 1 46 46 VAL H H 1 9.098 0.020 . 1 . . . . . 94 VAL H . 52186 1 202 . 1 . 1 46 46 VAL C C 13 173.197 0.3 . 1 . . . . . 94 VAL C . 52186 1 203 . 1 . 1 46 46 VAL CA C 13 58.034 0.3 . 1 . . . . . 94 VAL CA . 52186 1 204 . 1 . 1 46 46 VAL CB C 13 35.726 0.3 . 1 . . . . . 94 VAL CB . 52186 1 205 . 1 . 1 46 46 VAL N N 15 114.958 0.3 . 1 . . . . . 94 VAL N . 52186 1 206 . 1 . 1 47 47 LEU H H 1 8.813 0.020 . 1 . . . . . 95 LEU H . 52186 1 207 . 1 . 1 47 47 LEU C C 13 176.116 0.3 . 1 . . . . . 95 LEU C . 52186 1 208 . 1 . 1 47 47 LEU CA C 13 54.154 0.3 . 1 . . . . . 95 LEU CA . 52186 1 209 . 1 . 1 47 47 LEU CB C 13 43.713 0.3 . 1 . . . . . 95 LEU CB . 52186 1 210 . 1 . 1 47 47 LEU N N 15 122.953 0.3 . 1 . . . . . 95 LEU N . 52186 1 211 . 1 . 1 48 48 VAL H H 1 9.019 0.020 . 1 . . . . . 96 VAL H . 52186 1 212 . 1 . 1 48 48 VAL C C 13 173.631 0.3 . 1 . . . . . 96 VAL C . 52186 1 213 . 1 . 1 48 48 VAL CA C 13 60.316 0.3 . 1 . . . . . 96 VAL CA . 52186 1 214 . 1 . 1 48 48 VAL CB C 13 34.243 0.3 . 1 . . . . . 96 VAL CB . 52186 1 215 . 1 . 1 48 48 VAL N N 15 127.782 0.3 . 1 . . . . . 96 VAL N . 52186 1 216 . 1 . 1 49 49 LYS H H 1 8.217 0.020 . 1 . . . . . 97 LYS H . 52186 1 217 . 1 . 1 49 49 LYS C C 13 175.524 0.3 . 1 . . . . . 97 LYS C . 52186 1 218 . 1 . 1 49 49 LYS CA C 13 55.124 0.3 . 1 . . . . . 97 LYS CA . 52186 1 219 . 1 . 1 49 49 LYS CB C 13 34.528 0.3 . 1 . . . . . 97 LYS CB . 52186 1 220 . 1 . 1 49 49 LYS N N 15 124.672 0.3 . 1 . . . . . 97 LYS N . 52186 1 221 . 1 . 1 50 50 ALA H H 1 9.914 0.020 . 1 . . . . . 98 ALA H . 52186 1 222 . 1 . 1 50 50 ALA C C 13 173.859 0.3 . 1 . . . . . 98 ALA C . 52186 1 223 . 1 . 1 50 50 ALA CA C 13 50.902 0.3 . 1 . . . . . 98 ALA CA . 52186 1 224 . 1 . 1 50 50 ALA CB C 13 24.087 0.3 . 1 . . . . . 98 ALA CB . 52186 1 225 . 1 . 1 50 50 ALA N N 15 129.694 0.3 . 1 . . . . . 98 ALA N . 52186 1 226 . 1 . 1 51 51 ALA H H 1 9.017 0.020 . 1 . . . . . 99 ALA H . 52186 1 227 . 1 . 1 51 51 ALA C C 13 175.410 0.3 . 1 . . . . . 99 ALA C . 52186 1 228 . 1 . 1 51 51 ALA CA C 13 50.845 0.3 . 1 . . . . . 99 ALA CA . 52186 1 229 . 1 . 1 51 51 ALA CB C 13 22.547 0.3 . 1 . . . . . 99 ALA CB . 52186 1 230 . 1 . 1 51 51 ALA N N 15 123.568 0.3 . 1 . . . . . 99 ALA N . 52186 1 231 . 1 . 1 52 52 TYR H H 1 8.341 0.020 . 1 . . . . . 100 TYR H . 52186 1 232 . 1 . 1 52 52 TYR C C 13 174.749 0.3 . 1 . . . . . 100 TYR C . 52186 1 233 . 1 . 1 52 52 TYR CA C 13 56.151 0.3 . 1 . . . . . 100 TYR CA . 52186 1 234 . 1 . 1 52 52 TYR CB C 13 39.606 0.3 . 1 . . . . . 100 TYR CB . 52186 1 235 . 1 . 1 52 52 TYR N N 15 123.828 0.3 . 1 . . . . . 100 TYR N . 52186 1 236 . 1 . 1 53 53 ASN H H 1 8.650 0.020 . 1 . . . . . 101 ASN H . 52186 1 237 . 1 . 1 53 53 ASN C C 13 171.463 0.3 . 1 . . . . . 101 ASN C . 52186 1 238 . 1 . 1 53 53 ASN CA C 13 49.647 0.3 . 1 . . . . . 101 ASN CA . 52186 1 239 . 1 . 1 53 53 ASN CB C 13 39.750 0.3 . 1 . . . . . 101 ASN CB . 52186 1 240 . 1 . 1 53 53 ASN N N 15 127.233 0.3 . 1 . . . . . 101 ASN N . 52186 1 241 . 1 . 1 55 55 GLY H H 1 8.436 0.020 . 1 . . . . . 103 GLY H . 52186 1 242 . 1 . 1 55 55 GLY C C 13 174.195 0.3 . 1 . . . . . 103 GLY C . 52186 1 243 . 1 . 1 55 55 GLY CA C 13 45.264 0.3 . 1 . . . . . 103 GLY CA . 52186 1 244 . 1 . 1 55 55 GLY N N 15 108.438 0.3 . 1 . . . . . 103 GLY N . 52186 1 245 . 1 . 1 56 56 GLN H H 1 7.077 0.020 . 1 . . . . . 104 GLN H . 52186 1 246 . 1 . 1 56 56 GLN C C 13 175.501 0.3 . 1 . . . . . 104 GLN C . 52186 1 247 . 1 . 1 56 56 GLN CA C 13 54.097 0.3 . 1 . . . . . 104 GLN CA . 52186 1 248 . 1 . 1 56 56 GLN CB C 13 30.249 0.3 . 1 . . . . . 104 GLN CB . 52186 1 249 . 1 . 1 56 56 GLN N N 15 117.876 0.3 . 1 . . . . . 104 GLN N . 52186 1 250 . 1 . 1 57 57 ALA H H 1 8.388 0.020 . 1 . . . . . 105 ALA H . 52186 1 251 . 1 . 1 57 57 ALA C C 13 178.308 0.3 . 1 . . . . . 105 ALA C . 52186 1 252 . 1 . 1 57 57 ALA CA C 13 54.953 0.3 . 1 . . . . . 105 ALA CA . 52186 1 253 . 1 . 1 57 57 ALA N N 15 123.935 0.3 . 1 . . . . . 105 ALA N . 52186 1 254 . 1 . 1 58 58 VAL H H 1 7.566 0.020 . 1 . . . . . 106 VAL H . 52186 1 255 . 1 . 1 58 58 VAL C C 13 174.623 0.3 . 1 . . . . . 106 VAL C . 52186 1 256 . 1 . 1 58 58 VAL CA C 13 59.175 0.3 . 1 . . . . . 106 VAL CA . 52186 1 257 . 1 . 1 58 58 VAL CB C 13 31.675 0.3 . 1 . . . . . 106 VAL CB . 52186 1 258 . 1 . 1 58 58 VAL N N 15 116.324 0.3 . 1 . . . . . 106 VAL N . 52186 1 259 . 1 . 1 60 60 TRP H H 1 8.098 0.020 . 1 . . . . . 108 TRP H . 52186 1 260 . 1 . 1 60 60 TRP C C 13 175.148 0.3 . 1 . . . . . 108 TRP C . 52186 1 261 . 1 . 1 60 60 TRP CA C 13 56.379 0.3 . 1 . . . . . 108 TRP CA . 52186 1 262 . 1 . 1 60 60 TRP CB C 13 31.675 0.3 . 1 . . . . . 108 TRP CB . 52186 1 263 . 1 . 1 60 60 TRP N N 15 117.534 0.3 . 1 . . . . . 108 TRP N . 52186 1 264 . 1 . 1 61 61 ASN H H 1 8.921 0.020 . 1 . . . . . 109 ASN H . 52186 1 265 . 1 . 1 61 61 ASN C C 13 175.180 0.3 . 1 . . . . . 109 ASN C . 52186 1 266 . 1 . 1 61 61 ASN CA C 13 51.758 0.3 . 1 . . . . . 109 ASN CA . 52186 1 267 . 1 . 1 61 61 ASN CB C 13 42.744 0.3 . 1 . . . . . 109 ASN CB . 52186 1 268 . 1 . 1 61 61 ASN N N 15 120.546 0.3 . 1 . . . . . 109 ASN N . 52186 1 269 . 1 . 1 62 62 ALA H H 1 9.632 0.020 . 1 . . . . . 110 ALA H . 52186 1 270 . 1 . 1 62 62 ALA C C 13 176.939 0.3 . 1 . . . . . 110 ALA C . 52186 1 271 . 1 . 1 62 62 ALA CA C 13 52.442 0.3 . 1 . . . . . 110 ALA CA . 52186 1 272 . 1 . 1 62 62 ALA CB C 13 20.893 0.3 . 1 . . . . . 110 ALA CB . 52186 1 273 . 1 . 1 62 62 ALA N N 15 125.722 0.3 . 1 . . . . . 110 ALA N . 52186 1 274 . 1 . 1 63 63 VAL H H 1 9.510 0.020 . 1 . . . . . 111 VAL H . 52186 1 275 . 1 . 1 63 63 VAL C C 13 175.912 0.3 . 1 . . . . . 111 VAL C . 52186 1 276 . 1 . 1 63 63 VAL CA C 13 61.913 0.3 . 1 . . . . . 111 VAL CA . 52186 1 277 . 1 . 1 63 63 VAL CB C 13 32.759 0.3 . 1 . . . . . 111 VAL CB . 52186 1 278 . 1 . 1 63 63 VAL N N 15 118.217 0.3 . 1 . . . . . 111 VAL N . 52186 1 279 . 1 . 1 64 64 LYS H H 1 7.671 0.020 . 1 . . . . . 112 LYS H . 52186 1 280 . 1 . 1 64 64 LYS C C 13 173.996 0.3 . 1 . . . . . 112 LYS C . 52186 1 281 . 1 . 1 64 64 LYS CA C 13 57.235 0.3 . 1 . . . . . 112 LYS CA . 52186 1 282 . 1 . 1 64 64 LYS CB C 13 36.011 0.3 . 1 . . . . . 112 LYS CB . 52186 1 283 . 1 . 1 64 64 LYS N N 15 119.677 0.3 . 1 . . . . . 112 LYS N . 52186 1 284 . 1 . 1 65 65 VAL H H 1 7.618 0.020 . 1 . . . . . 113 VAL H . 52186 1 285 . 1 . 1 65 65 VAL C C 13 173.425 0.3 . 1 . . . . . 113 VAL C . 52186 1 286 . 1 . 1 65 65 VAL CA C 13 61.171 0.3 . 1 . . . . . 113 VAL CA . 52186 1 287 . 1 . 1 65 65 VAL CB C 13 35.955 0.3 . 1 . . . . . 113 VAL CB . 52186 1 288 . 1 . 1 65 65 VAL N N 15 124.613 0.3 . 1 . . . . . 113 VAL N . 52186 1 289 . 1 . 1 66 66 GLN H H 1 8.786 0.020 . 1 . . . . . 114 GLN H . 52186 1 290 . 1 . 1 66 66 GLN C C 13 174.509 0.3 . 1 . . . . . 114 GLN C . 52186 1 291 . 1 . 1 66 66 GLN CA C 13 54.667 0.3 . 1 . . . . . 114 GLN CA . 52186 1 292 . 1 . 1 66 66 GLN CB C 13 33.786 0.3 . 1 . . . . . 114 GLN CB . 52186 1 293 . 1 . 1 66 66 GLN N N 15 124.263 0.3 . 1 . . . . . 114 GLN N . 52186 1 294 . 1 . 1 67 67 THR H H 1 9.291 0.020 . 1 . . . . . 115 THR H . 52186 1 295 . 1 . 1 67 67 THR C C 13 174.452 0.3 . 1 . . . . . 115 THR C . 52186 1 296 . 1 . 1 67 67 THR CA C 13 62.997 0.3 . 1 . . . . . 115 THR CA . 52186 1 297 . 1 . 1 67 67 THR CB C 13 69.900 0.3 . 1 . . . . . 115 THR CB . 52186 1 298 . 1 . 1 67 67 THR N N 15 117.100 0.3 . 1 . . . . . 115 THR N . 52186 1 299 . 1 . 1 68 68 LEU H H 1 8.702 0.020 . 1 . . . . . 116 LEU H . 52186 1 300 . 1 . 1 68 68 LEU C C 13 177.349 0.3 . 1 . . . . . 116 LEU C . 52186 1 301 . 1 . 1 68 68 LEU CA C 13 55.181 0.3 . 1 . . . . . 116 LEU CA . 52186 1 302 . 1 . 1 68 68 LEU CB C 13 42.629 0.3 . 1 . . . . . 116 LEU CB . 52186 1 303 . 1 . 1 68 68 LEU N N 15 122.376 0.3 . 1 . . . . . 116 LEU N . 52186 1 304 . 1 . 1 69 69 SER H H 1 8.119 0.020 . 1 . . . . . 117 SER H . 52186 1 305 . 1 . 1 69 69 SER C C 13 174.234 0.3 . 1 . . . . . 117 SER C . 52186 1 306 . 1 . 1 69 69 SER CA C 13 57.862 0.3 . 1 . . . . . 117 SER CA . 52186 1 307 . 1 . 1 69 69 SER CB C 13 64.195 0.3 . 1 . . . . . 117 SER CB . 52186 1 308 . 1 . 1 69 69 SER N N 15 114.771 0.3 . 1 . . . . . 117 SER N . 52186 1 309 . 1 . 1 71 71 GLN H H 1 8.238 0.020 . 1 . . . . . 119 GLN H . 52186 1 310 . 1 . 1 71 71 GLN C C 13 172.888 0.3 . 1 . . . . . 119 GLN C . 52186 1 311 . 1 . 1 71 71 GLN CA C 13 53.469 0.3 . 1 . . . . . 119 GLN CA . 52186 1 312 . 1 . 1 71 71 GLN CB C 13 29.051 0.3 . 1 . . . . . 119 GLN CB . 52186 1 313 . 1 . 1 71 71 GLN N N 15 121.074 0.3 . 1 . . . . . 119 GLN N . 52186 1 stop_ save_