data_51717 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51717 _Entry.Title ; Esrrb_aa1-102 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-01 _Entry.Accession_date 2022-12-01 _Entry.Last_release_date 2022-12-01 _Entry.Original_release_date 2022-12-01 _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 'Backbone assignment of human Esrrb N-terminal disordered domain' _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 Francois-Xavier Theillet . . . 0000-0002-3264-210X 51717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 280 51717 '15N chemical shifts' 93 51717 '1H chemical shifts' 93 51717 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 2 . . 2023-09-12 2022-12-01 update author 'add time-domain data sets' 51717 1 . . 2022-12-06 2022-12-01 original author 'original release' 51717 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51717 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of Oct4, Sox2, Nanog and Esrrb disordered domains, and a method to identify their phospho-dependent binding partners. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'C. R. Chim.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2023 _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 Francois-Xavier Theillet . . . . 51717 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDR 51717 1 Pluripotency 51717 1 'Transcription factors' 51717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51717 _Assembly.ID 1 _Assembly.Name Esrrb_aa1-102_C12A-C72A-C91A _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 Esrrb_aa1-102_C12A-C72A-C91A 1 $entity_1 . . yes native no no . . . 51717 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Pluripotency transcription factor' 51717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51717 _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 ; GMSSEDRHLGSSAGSFIKTE PSSPSSGIDALSHHSPSGSS DASGGFGIALSTHANGLDSP PMFAGAGLGGNPARKSYEDC TSGIMEDSAIKAEYMLNAIP KRL ; _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 103 _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 C12A-C72A-C91A _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Pluripotency transcription factor' 51717 1 stop_ 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 GLY . 51717 1 2 1 MET . 51717 1 3 2 SER . 51717 1 4 3 SER . 51717 1 5 4 GLU . 51717 1 6 5 ASP . 51717 1 7 6 ARG . 51717 1 8 7 HIS . 51717 1 9 8 LEU . 51717 1 10 9 GLY . 51717 1 11 10 SER . 51717 1 12 11 SER . 51717 1 13 12 ALA . 51717 1 14 13 GLY . 51717 1 15 14 SER . 51717 1 16 15 PHE . 51717 1 17 16 ILE . 51717 1 18 17 LYS . 51717 1 19 18 THR . 51717 1 20 19 GLU . 51717 1 21 20 PRO . 51717 1 22 21 SER . 51717 1 23 22 SER . 51717 1 24 23 PRO . 51717 1 25 24 SER . 51717 1 26 25 SER . 51717 1 27 26 GLY . 51717 1 28 27 ILE . 51717 1 29 28 ASP . 51717 1 30 29 ALA . 51717 1 31 30 LEU . 51717 1 32 31 SER . 51717 1 33 32 HIS . 51717 1 34 33 HIS . 51717 1 35 34 SER . 51717 1 36 35 PRO . 51717 1 37 36 SER . 51717 1 38 37 GLY . 51717 1 39 38 SER . 51717 1 40 39 SER . 51717 1 41 40 ASP . 51717 1 42 41 ALA . 51717 1 43 42 SER . 51717 1 44 43 GLY . 51717 1 45 44 GLY . 51717 1 46 45 PHE . 51717 1 47 46 GLY . 51717 1 48 47 ILE . 51717 1 49 48 ALA . 51717 1 50 49 LEU . 51717 1 51 50 SER . 51717 1 52 51 THR . 51717 1 53 52 HIS . 51717 1 54 53 ALA . 51717 1 55 54 ASN . 51717 1 56 55 GLY . 51717 1 57 56 LEU . 51717 1 58 57 ASP . 51717 1 59 58 SER . 51717 1 60 59 PRO . 51717 1 61 60 PRO . 51717 1 62 61 MET . 51717 1 63 62 PHE . 51717 1 64 63 ALA . 51717 1 65 64 GLY . 51717 1 66 65 ALA . 51717 1 67 66 GLY . 51717 1 68 67 LEU . 51717 1 69 68 GLY . 51717 1 70 69 GLY . 51717 1 71 70 ASN . 51717 1 72 71 PRO . 51717 1 73 72 ALA . 51717 1 74 73 ARG . 51717 1 75 74 LYS . 51717 1 76 75 SER . 51717 1 77 76 TYR . 51717 1 78 77 GLU . 51717 1 79 78 ASP . 51717 1 80 79 CYS . 51717 1 81 80 THR . 51717 1 82 81 SER . 51717 1 83 82 GLY . 51717 1 84 83 ILE . 51717 1 85 84 MET . 51717 1 86 85 GLU . 51717 1 87 86 ASP . 51717 1 88 87 SER . 51717 1 89 88 ALA . 51717 1 90 89 ILE . 51717 1 91 90 LYS . 51717 1 92 91 ALA . 51717 1 93 92 GLU . 51717 1 94 93 TYR . 51717 1 95 94 MET . 51717 1 96 95 LEU . 51717 1 97 96 ASN . 51717 1 98 97 ALA . 51717 1 99 98 ILE . 51717 1 100 99 PRO . 51717 1 101 100 LYS . 51717 1 102 101 ARG . 51717 1 103 102 LEU . 51717 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 . GLY 1 1 51717 1 . MET 2 2 51717 1 . SER 3 3 51717 1 . SER 4 4 51717 1 . GLU 5 5 51717 1 . ASP 6 6 51717 1 . ARG 7 7 51717 1 . HIS 8 8 51717 1 . LEU 9 9 51717 1 . GLY 10 10 51717 1 . SER 11 11 51717 1 . SER 12 12 51717 1 . ALA 13 13 51717 1 . GLY 14 14 51717 1 . SER 15 15 51717 1 . PHE 16 16 51717 1 . ILE 17 17 51717 1 . LYS 18 18 51717 1 . THR 19 19 51717 1 . GLU 20 20 51717 1 . PRO 21 21 51717 1 . SER 22 22 51717 1 . SER 23 23 51717 1 . PRO 24 24 51717 1 . SER 25 25 51717 1 . SER 26 26 51717 1 . GLY 27 27 51717 1 . ILE 28 28 51717 1 . ASP 29 29 51717 1 . ALA 30 30 51717 1 . LEU 31 31 51717 1 . SER 32 32 51717 1 . HIS 33 33 51717 1 . HIS 34 34 51717 1 . SER 35 35 51717 1 . PRO 36 36 51717 1 . SER 37 37 51717 1 . GLY 38 38 51717 1 . SER 39 39 51717 1 . SER 40 40 51717 1 . ASP 41 41 51717 1 . ALA 42 42 51717 1 . SER 43 43 51717 1 . GLY 44 44 51717 1 . GLY 45 45 51717 1 . PHE 46 46 51717 1 . GLY 47 47 51717 1 . ILE 48 48 51717 1 . ALA 49 49 51717 1 . LEU 50 50 51717 1 . SER 51 51 51717 1 . THR 52 52 51717 1 . HIS 53 53 51717 1 . ALA 54 54 51717 1 . ASN 55 55 51717 1 . GLY 56 56 51717 1 . LEU 57 57 51717 1 . ASP 58 58 51717 1 . SER 59 59 51717 1 . PRO 60 60 51717 1 . PRO 61 61 51717 1 . MET 62 62 51717 1 . PHE 63 63 51717 1 . ALA 64 64 51717 1 . GLY 65 65 51717 1 . ALA 66 66 51717 1 . GLY 67 67 51717 1 . LEU 68 68 51717 1 . GLY 69 69 51717 1 . GLY 70 70 51717 1 . ASN 71 71 51717 1 . PRO 72 72 51717 1 . ALA 73 73 51717 1 . ARG 74 74 51717 1 . LYS 75 75 51717 1 . SER 76 76 51717 1 . TYR 77 77 51717 1 . GLU 78 78 51717 1 . ASP 79 79 51717 1 . CYS 80 80 51717 1 . THR 81 81 51717 1 . SER 82 82 51717 1 . GLY 83 83 51717 1 . ILE 84 84 51717 1 . MET 85 85 51717 1 . GLU 86 86 51717 1 . ASP 87 87 51717 1 . SER 88 88 51717 1 . ALA 89 89 51717 1 . ILE 90 90 51717 1 . LYS 91 91 51717 1 . ALA 92 92 51717 1 . GLU 93 93 51717 1 . TYR 94 94 51717 1 . MET 95 95 51717 1 . LEU 96 96 51717 1 . ASN 97 97 51717 1 . ALA 98 98 51717 1 . ILE 99 99 51717 1 . PRO 100 100 51717 1 . LYS 101 101 51717 1 . ARG 102 102 51717 1 . LEU 103 103 51717 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 51717 _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 . . . . . . . . . . . . . 51717 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 51717 _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 BL21 'DE3 Star' . plasmid . . pet41b(+) . . . 51717 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51717 _Sample.ID 1 _Sample.Name Esrrb_aa1-102_C12A-C72A-C91A _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 Esrrb_aa1-102_C12A-C72A-C91A '[U-98% 15N]' . . 1 $entity_1 . . 900 . . uM 100 . . . 51717 1 2 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51717 1 3 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 51717 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51717 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 51717 _Sample_condition_list.ID 1 _Sample_condition_list.Name Esrrb_aa1-102_C12A-C72A-C91A _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' 0.06 . M 51717 1 pH 6.8 . pH 51717 1 pressure 1 . atm 51717 1 temperature 283 . K 51717 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51717 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51717 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51717 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID acquisition . 51717 2 processing . 51717 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51717 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51717 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51717 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51717 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51717 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51717 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51717 1 6 '3D (H)N(CA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51717 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 102.zip . 'Time-domain (raw spectral data)' . . 51717 1 2 '2D 1H-15N HSQC' 209.zip . 'Time-domain (raw spectral data)' . . 51717 1 3 '3D HNCO' 210.zip . 'Time-domain (raw spectral data)' . . 51717 1 4 '3D HN(CA)CO' 211.zip . 'Time-domain (raw spectral data)' . . 51717 1 5 '3D HNCACB' 212.zip . 'Time-domain (raw spectral data)' . . 51717 1 6 '3D (H)N(CA)NH' 214.zip . 'Time-domain (raw spectral data)' . . 51717 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 51717 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Esrrb_aa1-102_C12A-C72A-C91A _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 0.249 internal indirect . . . . . . 51717 1 H 1 DSS 'methyl protons' . . . . ppm 0.249 internal direct 1 . . . . . 51717 1 N 15 DSS 'methyl protons' . . . . ppm 0.249 internal indirect . . . . . . 51717 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 51717 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Esrrb_aa1-102_C12A-C72A-C91A _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 'Spectral resolution' _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 '2D 1H-15N HSQC' . . . 51717 1 2 '3D HNCO' . . . 51717 1 4 '3D HNCACB' . . . 51717 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 . . 51717 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 SER H H 1 8.532736949 . . 1 . . . . . 2 SER H . 51717 1 2 . 1 . 1 3 3 SER N N 15 118.0100623 . . 1 . . . . . 2 SER N . 51717 1 3 . 1 . 1 4 4 SER H H 1 8.352350084 . . 1 . . . . . 3 SER H . 51717 1 4 . 1 . 1 4 4 SER C C 13 174.7166577 . . 1 . . . . . 3 SER C . 51717 1 5 . 1 . 1 4 4 SER CA C 13 58.89008672 . . 1 . . . . . 3 SER CA . 51717 1 6 . 1 . 1 4 4 SER CB C 13 63.30240908 . . 1 . . . . . 3 SER CB . 51717 1 7 . 1 . 1 4 4 SER N N 15 117.8485971 . . 1 . . . . . 3 SER N . 51717 1 8 . 1 . 1 5 5 GLU H H 1 8.246599935 0.001744544549 . 1 . . . . . 4 GLU H . 51717 1 9 . 1 . 1 5 5 GLU C C 13 176.1562019 . . 1 . . . . . 4 GLU C . 51717 1 10 . 1 . 1 5 5 GLU CA C 13 56.7460401 . . 1 . . . . . 4 GLU CA . 51717 1 11 . 1 . 1 5 5 GLU CB C 13 29.77735296 . . 1 . . . . . 4 GLU CB . 51717 1 12 . 1 . 1 5 5 GLU N N 15 122.0530252 0.0000013487 . 1 . . . . . 4 GLU N . 51717 1 13 . 1 . 1 6 6 ASP H H 1 8.029190372 0.002293514083 . 1 . . . . . 5 ASP H . 51717 1 14 . 1 . 1 6 6 ASP C C 13 176.4058771 . . 1 . . . . . 5 ASP C . 51717 1 15 . 1 . 1 6 6 ASP CA C 13 54.42045192 . . 1 . . . . . 5 ASP CA . 51717 1 16 . 1 . 1 6 6 ASP CB C 13 40.73172715 . . 1 . . . . . 5 ASP CB . 51717 1 17 . 1 . 1 6 6 ASP N N 15 121.1965489 0.001307437055 . 1 . . . . . 5 ASP N . 51717 1 18 . 1 . 1 7 7 ARG H H 1 8.061350968 0.001360711938 . 1 . . . . . 6 ARG H . 51717 1 19 . 1 . 1 7 7 ARG C C 13 176.1463763 . . 1 . . . . . 6 ARG C . 51717 1 20 . 1 . 1 7 7 ARG CA C 13 56.22425786 . . 1 . . . . . 6 ARG CA . 51717 1 21 . 1 . 1 7 7 ARG CB C 13 30.08461777 . . 1 . . . . . 6 ARG CB . 51717 1 22 . 1 . 1 7 7 ARG N N 15 121.4275034 0.003400705264 . 1 . . . . . 6 ARG N . 51717 1 23 . 1 . 1 8 8 HIS H H 1 8.250806966 0.001380570518 . 1 . . . . . 7 HIS H . 51717 1 24 . 1 . 1 8 8 HIS C C 13 175.1162854 . . 1 . . . . . 7 HIS C . 51717 1 25 . 1 . 1 8 8 HIS CA C 13 56.01762302 . . 1 . . . . . 7 HIS CA . 51717 1 26 . 1 . 1 8 8 HIS CB C 13 29.20007944 . . 1 . . . . . 7 HIS CB . 51717 1 27 . 1 . 1 8 8 HIS N N 15 119.2275292 0 . 1 . . . . . 7 HIS N . 51717 1 28 . 1 . 1 9 9 LEU H H 1 8.028005056 0.002089458298 . 1 . . . . . 8 LEU H . 51717 1 29 . 1 . 1 9 9 LEU C C 13 177.845378 . . 1 . . . . . 8 LEU C . 51717 1 30 . 1 . 1 9 9 LEU CA C 13 55.24821339 . . 1 . . . . . 8 LEU CA . 51717 1 31 . 1 . 1 9 9 LEU CB C 13 41.93068766 . . 1 . . . . . 8 LEU CB . 51717 1 32 . 1 . 1 9 9 LEU N N 15 122.6205291 0.002125439466 . 1 . . . . . 8 LEU N . 51717 1 33 . 1 . 1 10 10 GLY H H 1 8.243143832 0.001542893207 . 1 . . . . . 9 GLY H . 51717 1 34 . 1 . 1 10 10 GLY C C 13 174.1616684 . . 1 . . . . . 9 GLY C . 51717 1 35 . 1 . 1 10 10 GLY CA C 13 45.10804283 . . 1 . . . . . 9 GLY CA . 51717 1 36 . 1 . 1 10 10 GLY N N 15 109.4338303 0 . 1 . . . . . 9 GLY N . 51717 1 37 . 1 . 1 11 11 SER H H 1 8.068565538 0.002658487192 . 1 . . . . . 10 SER H . 51717 1 38 . 1 . 1 11 11 SER C C 13 174.742971 . . 1 . . . . . 10 SER C . 51717 1 39 . 1 . 1 11 11 SER CA C 13 58.21700839 . . 1 . . . . . 10 SER CA . 51717 1 40 . 1 . 1 11 11 SER CB C 13 63.61159461 . . 1 . . . . . 10 SER CB . 51717 1 41 . 1 . 1 11 11 SER N N 15 115.4554458 0.006859829408 . 1 . . . . . 10 SER N . 51717 1 42 . 1 . 1 12 12 SER H H 1 8.28143953 0.0007648199253 . 1 . . . . . 11 SER H . 51717 1 43 . 1 . 1 12 12 SER C C 13 174.3184242 . . 1 . . . . . 11 SER C . 51717 1 44 . 1 . 1 12 12 SER CA C 13 58.27723164 . . 1 . . . . . 11 SER CA . 51717 1 45 . 1 . 1 12 12 SER CB C 13 63.50951894 . . 1 . . . . . 11 SER CB . 51717 1 46 . 1 . 1 12 12 SER N N 15 117.886475 0.005074421549 . 1 . . . . . 11 SER N . 51717 1 47 . 1 . 1 13 13 ALA H H 1 8.172037021 0.0009371362069 . 1 . . . . . 12 ALA H . 51717 1 48 . 1 . 1 13 13 ALA C C 13 178.1209556 . . 1 . . . . . 12 ALA C . 51717 1 49 . 1 . 1 13 13 ALA CA C 13 52.78664511 . . 1 . . . . . 12 ALA CA . 51717 1 50 . 1 . 1 13 13 ALA CB C 13 18.82981072 . . 1 . . . . . 12 ALA CB . 51717 1 51 . 1 . 1 13 13 ALA N N 15 125.7242999 0.003915088961 . 1 . . . . . 12 ALA N . 51717 1 52 . 1 . 1 14 14 GLY H H 1 8.163682234 0.001111649144 . 1 . . . . . 13 GLY H . 51717 1 53 . 1 . 1 14 14 GLY C C 13 173.9254908 . . 1 . . . . . 13 GLY C . 51717 1 54 . 1 . 1 14 14 GLY CA C 13 45.06164959 . . 1 . . . . . 13 GLY CA . 51717 1 55 . 1 . 1 14 14 GLY N N 15 107.7585963 0.0000013487 . 1 . . . . . 13 GLY N . 51717 1 56 . 1 . 1 15 15 SER H H 1 7.875620086 0.001136765056 . 1 . . . . . 14 SER H . 51717 1 57 . 1 . 1 15 15 SER C C 13 173.7853082 . . 1 . . . . . 14 SER C . 51717 1 58 . 1 . 1 15 15 SER CA C 13 58.13528105 . . 1 . . . . . 14 SER CA . 51717 1 59 . 1 . 1 15 15 SER CB C 13 63.54197792 . . 1 . . . . . 14 SER CB . 51717 1 60 . 1 . 1 15 15 SER N N 15 115.1952925 0 . 1 . . . . . 14 SER N . 51717 1 61 . 1 . 1 16 16 PHE H H 1 8.044603694 0 . 1 . . . . . 15 PHE H . 51717 1 62 . 1 . 1 16 16 PHE C C 13 175.0769907 . . 1 . . . . . 15 PHE C . 51717 1 63 . 1 . 1 16 16 PHE CA C 13 57.56739115 . . 1 . . . . . 15 PHE CA . 51717 1 64 . 1 . 1 16 16 PHE CB C 13 39.19899215 . . 1 . . . . . 15 PHE CB . 51717 1 65 . 1 . 1 16 16 PHE N N 15 122.009703 0.007162406625 . 1 . . . . . 15 PHE N . 51717 1 66 . 1 . 1 17 17 ILE H H 1 7.854756588 0.001460769512 . 1 . . . . . 16 ILE H . 51717 1 67 . 1 . 1 17 17 ILE C C 13 175.3473428 . . 1 . . . . . 16 ILE C . 51717 1 68 . 1 . 1 17 17 ILE CA C 13 60.47558789 . . 1 . . . . . 16 ILE CA . 51717 1 69 . 1 . 1 17 17 ILE CB C 13 38.3678314 . . 1 . . . . . 16 ILE CB . 51717 1 70 . 1 . 1 17 17 ILE N N 15 123.5185785 0.02441065243 . 1 . . . . . 16 ILE N . 51717 1 71 . 1 . 1 18 18 LYS H H 1 8.254590215 0.0000767269 . 1 . . . . . 17 LYS H . 51717 1 72 . 1 . 1 18 18 LYS C C 13 176.1684123 . . 1 . . . . . 17 LYS C . 51717 1 73 . 1 . 1 18 18 LYS CA C 13 56.00198738 . . 1 . . . . . 17 LYS CA . 51717 1 74 . 1 . 1 18 18 LYS CB C 13 32.8675029 . . 1 . . . . . 17 LYS CB . 51717 1 75 . 1 . 1 18 18 LYS N N 15 126.7234028 0.006751970383 . 1 . . . . . 17 LYS N . 51717 1 76 . 1 . 1 19 19 THR H H 1 8.102764545 0.001633445893 . 1 . . . . . 18 THR H . 51717 1 77 . 1 . 1 19 19 THR C C 13 174.0165833 . . 1 . . . . . 18 THR C . 51717 1 78 . 1 . 1 19 19 THR CA C 13 61.49377295 . . 1 . . . . . 18 THR CA . 51717 1 79 . 1 . 1 19 19 THR CB C 13 69.72389411 . . 1 . . . . . 18 THR CB . 51717 1 80 . 1 . 1 19 19 THR N N 15 117.2053377 0.004036291321 . 1 . . . . . 18 THR N . 51717 1 81 . 1 . 1 20 20 GLU H H 1 8.319249706 0.002473680397 . 1 . . . . . 19 GLU H . 51717 1 82 . 1 . 1 20 20 GLU C C 13 174.300041 . . 1 . . . . . 19 GLU C . 51717 1 83 . 1 . 1 20 20 GLU CA C 13 54.2376315 . . 1 . . . . . 19 GLU CA . 51717 1 84 . 1 . 1 20 20 GLU CB C 13 29.56429477 . . 1 . . . . . 19 GLU CB . 51717 1 85 . 1 . 1 20 20 GLU N N 15 124.9730518 0.001743823673 . 1 . . . . . 19 GLU N . 51717 1 86 . 1 . 1 21 21 PRO C C 13 176.705887 . . 1 . . . . . 20 PRO C . 51717 1 87 . 1 . 1 21 21 PRO CA C 13 63.05045535 . . 1 . . . . . 20 PRO CA . 51717 1 88 . 1 . 1 21 21 PRO CB C 13 31.8334506 . . 1 . . . . . 20 PRO CB . 51717 1 89 . 1 . 1 22 22 SER H H 1 8.298098576 0.001349148726 . 1 . . . . . 21 SER H . 51717 1 90 . 1 . 1 22 22 SER C C 13 174.0597027 . . 1 . . . . . 21 SER C . 51717 1 91 . 1 . 1 22 22 SER CA C 13 58.17887603 . . 1 . . . . . 21 SER CA . 51717 1 92 . 1 . 1 22 22 SER CB C 13 63.54949519 . . 1 . . . . . 21 SER CB . 51717 1 93 . 1 . 1 22 22 SER N N 15 116.1422791 0.003436861764 . 1 . . . . . 21 SER N . 51717 1 94 . 1 . 1 23 23 SER H H 1 8.209467377 0.001248412067 . 1 . . . . . 22 SER H . 51717 1 95 . 1 . 1 23 23 SER C C 13 172.6338139 . . 1 . . . . . 22 SER C . 51717 1 96 . 1 . 1 23 23 SER CA C 13 56.2540081 . . 1 . . . . . 22 SER CA . 51717 1 97 . 1 . 1 23 23 SER CB C 13 63.09798296 . . 1 . . . . . 22 SER CB . 51717 1 98 . 1 . 1 23 23 SER N N 15 118.636753 0.006102784381 . 1 . . . . . 22 SER N . 51717 1 99 . 1 . 1 24 24 PRO C C 13 176.9974709 . . 1 . . . . . 23 PRO C . 51717 1 100 . 1 . 1 24 24 PRO CB C 13 31.8096868 . . 1 . . . . . 23 PRO CB . 51717 1 101 . 1 . 1 25 25 SER H H 1 8.286148823 0.001889526279 . 1 . . . . . 24 SER H . 51717 1 102 . 1 . 1 25 25 SER C C 13 174.5574141 . . 1 . . . . . 24 SER C . 51717 1 103 . 1 . 1 25 25 SER CA C 13 58.29614157 . . 1 . . . . . 24 SER CA . 51717 1 104 . 1 . 1 25 25 SER CB C 13 63.6018068 . . 1 . . . . . 24 SER CB . 51717 1 105 . 1 . 1 25 25 SER N N 15 115.8446665 0.004381341935 . 1 . . . . . 24 SER N . 51717 1 106 . 1 . 1 26 26 SER H H 1 8.176042098 0.001637758064 . 1 . . . . . 25 SER H . 51717 1 107 . 1 . 1 26 26 SER C C 13 174.7821561 . . 1 . . . . . 25 SER C . 51717 1 108 . 1 . 1 26 26 SER CA C 13 58.44270691 . . 1 . . . . . 25 SER CA . 51717 1 109 . 1 . 1 26 26 SER CB C 13 63.71905907 . . 1 . . . . . 25 SER CB . 51717 1 110 . 1 . 1 26 26 SER N N 15 117.6866693 0.00000190735 . 1 . . . . . 25 SER N . 51717 1 111 . 1 . 1 27 27 GLY H H 1 8.238128486 0.000292480083 . 1 . . . . . 26 GLY H . 51717 1 112 . 1 . 1 27 27 GLY C C 13 174.1211591 . . 1 . . . . . 26 GLY C . 51717 1 113 . 1 . 1 27 27 GLY CA C 13 45.18059379 . . 1 . . . . . 26 GLY CA . 51717 1 114 . 1 . 1 27 27 GLY N N 15 110.544474 0.006891497801 . 1 . . . . . 26 GLY N . 51717 1 115 . 1 . 1 28 28 ILE H H 1 7.832730233 0.001367830606 . 1 . . . . . 27 ILE H . 51717 1 116 . 1 . 1 28 28 ILE C C 13 176.1626103 . . 1 . . . . . 27 ILE C . 51717 1 117 . 1 . 1 28 28 ILE CA C 13 61.42717784 . . 1 . . . . . 27 ILE CA . 51717 1 118 . 1 . 1 28 28 ILE CB C 13 38.39845527 . . 1 . . . . . 27 ILE CB . 51717 1 119 . 1 . 1 28 28 ILE N N 15 119.7021504 0 . 1 . . . . . 27 ILE N . 51717 1 120 . 1 . 1 29 29 ASP H H 1 8.258767875 0.001566065154 . 1 . . . . . 28 ASP H . 51717 1 121 . 1 . 1 29 29 ASP C C 13 176.1871052 . . 1 . . . . . 28 ASP C . 51717 1 122 . 1 . 1 29 29 ASP CA C 13 54.28146881 . . 1 . . . . . 28 ASP CA . 51717 1 123 . 1 . 1 29 29 ASP CB C 13 40.77538733 . . 1 . . . . . 28 ASP CB . 51717 1 124 . 1 . 1 29 29 ASP N N 15 123.8993418 0.0005206467871 . 1 . . . . . 28 ASP N . 51717 1 125 . 1 . 1 30 30 ALA H H 1 8.038624737 0.001435448779 . 1 . . . . . 29 ALA H . 51717 1 126 . 1 . 1 30 30 ALA C C 13 177.9786533 . . 1 . . . . . 29 ALA C . 51717 1 127 . 1 . 1 30 30 ALA CA C 13 52.9006067 . . 1 . . . . . 29 ALA CA . 51717 1 128 . 1 . 1 30 30 ALA CB C 13 18.8410555 . . 1 . . . . . 29 ALA CB . 51717 1 129 . 1 . 1 30 30 ALA N N 15 124.2269823 0.0006501611266 . 1 . . . . . 29 ALA N . 51717 1 130 . 1 . 1 31 31 LEU H H 1 7.937359054 0.00104018154 . 1 . . . . . 30 LEU H . 51717 1 131 . 1 . 1 31 31 LEU C C 13 177.5772682 . . 1 . . . . . 30 LEU C . 51717 1 132 . 1 . 1 31 31 LEU CA C 13 55.20108516 . . 1 . . . . . 30 LEU CA . 51717 1 133 . 1 . 1 31 31 LEU CB C 13 41.71809547 . . 1 . . . . . 30 LEU CB . 51717 1 134 . 1 . 1 31 31 LEU N N 15 119.3277849 0.001797006872 . 1 . . . . . 30 LEU N . 51717 1 135 . 1 . 1 32 32 SER H H 1 7.832857942 0.001928350248 . 1 . . . . . 31 SER H . 51717 1 136 . 1 . 1 32 32 SER C C 13 174.0911464 . . 1 . . . . . 31 SER C . 51717 1 137 . 1 . 1 32 32 SER CA C 13 58.38457455 . . 1 . . . . . 31 SER CA . 51717 1 138 . 1 . 1 32 32 SER CB C 13 63.48499202 . . 1 . . . . . 31 SER CB . 51717 1 139 . 1 . 1 32 32 SER N N 15 115.1357552 0.01087975385 . 1 . . . . . 31 SER N . 51717 1 140 . 1 . 1 33 33 HIS H H 1 8.054817721 0.001333661171 . 1 . . . . . 32 HIS H . 51717 1 141 . 1 . 1 33 33 HIS CA C 13 55.76722513 . . 1 . . . . . 32 HIS CA . 51717 1 142 . 1 . 1 33 33 HIS CB C 13 29.68969632 . . 1 . . . . . 32 HIS CB . 51717 1 143 . 1 . 1 33 33 HIS N N 15 120.4779672 0 . 1 . . . . . 32 HIS N . 51717 1 144 . 1 . 1 34 34 HIS C C 13 174.4226246 . . 1 . . . . . 33 HIS C . 51717 1 145 . 1 . 1 34 34 HIS CA C 13 55.48012367 . . 1 . . . . . 33 HIS CA . 51717 1 146 . 1 . 1 34 34 HIS CB C 13 30.06779886 . . 1 . . . . . 33 HIS CB . 51717 1 147 . 1 . 1 35 35 SER H H 1 8.268926298 0.004066593849 . 1 . . . . . 34 SER H . 51717 1 148 . 1 . 1 35 35 SER C C 13 172.4993473 . . 1 . . . . . 34 SER C . 51717 1 149 . 1 . 1 35 35 SER CA C 13 56.16257575 . . 1 . . . . . 34 SER CA . 51717 1 150 . 1 . 1 35 35 SER CB C 13 62.98709654 . . 1 . . . . . 34 SER CB . 51717 1 151 . 1 . 1 35 35 SER N N 15 119.1741554 0.005284961222 . 1 . . . . . 34 SER N . 51717 1 152 . 1 . 1 36 36 PRO C C 13 176.9284266 . . 1 . . . . . 35 PRO C . 51717 1 153 . 1 . 1 37 37 SER H H 1 8.295613431 0.0005150898217 . 1 . . . . . 36 SER H . 51717 1 154 . 1 . 1 37 37 SER C C 13 174.9621773 . . 1 . . . . . 36 SER C . 51717 1 155 . 1 . 1 37 37 SER CA C 13 58.38290349 . . 1 . . . . . 36 SER CA . 51717 1 156 . 1 . 1 37 37 SER CB C 13 63.5706277 . . 1 . . . . . 36 SER CB . 51717 1 157 . 1 . 1 37 37 SER N N 15 115.9102371 0.00464903308 . 1 . . . . . 36 SER N . 51717 1 158 . 1 . 1 38 38 GLY H H 1 8.249468062 0.00168005349 . 1 . . . . . 37 GLY H . 51717 1 159 . 1 . 1 38 38 GLY C C 13 173.9939534 . . 1 . . . . . 37 GLY C . 51717 1 160 . 1 . 1 38 38 GLY CA C 13 45.13213806 . . 1 . . . . . 37 GLY CA . 51717 1 161 . 1 . 1 38 38 GLY N N 15 111.0081382 0.004575110374 . 1 . . . . . 37 GLY N . 51717 1 162 . 1 . 1 39 39 SER H H 1 8.060275058 0.001644192461 . 1 . . . . . 38 SER H . 51717 1 163 . 1 . 1 39 39 SER C C 13 174.589906 . . 1 . . . . . 38 SER C . 51717 1 164 . 1 . 1 39 39 SER CA C 13 58.09575326 . . 1 . . . . . 38 SER CA . 51717 1 165 . 1 . 1 39 39 SER CB C 13 63.76583742 . . 1 . . . . . 38 SER CB . 51717 1 166 . 1 . 1 39 39 SER N N 15 115.4180624 0.0006221948407 . 1 . . . . . 38 SER N . 51717 1 167 . 1 . 1 40 40 SER H H 1 8.311437692 0.0003962233276 . 1 . . . . . 39 SER H . 51717 1 168 . 1 . 1 40 40 SER C C 13 174.0979454 . . 1 . . . . . 39 SER C . 51717 1 169 . 1 . 1 40 40 SER CA C 13 58.26303031 . . 1 . . . . . 39 SER CA . 51717 1 170 . 1 . 1 40 40 SER CB C 13 63.60287016 . . 1 . . . . . 39 SER CB . 51717 1 171 . 1 . 1 40 40 SER N N 15 117.8241984 0.003127102592 . 1 . . . . . 39 SER N . 51717 1 172 . 1 . 1 41 41 ASP H H 1 8.141572674 0.001451289813 . 1 . . . . . 40 ASP H . 51717 1 173 . 1 . 1 41 41 ASP C C 13 176.1423974 . . 1 . . . . . 40 ASP C . 51717 1 174 . 1 . 1 41 41 ASP CA C 13 54.11038593 . . 1 . . . . . 40 ASP CA . 51717 1 175 . 1 . 1 41 41 ASP CB C 13 40.87289315 . . 1 . . . . . 40 ASP CB . 51717 1 176 . 1 . 1 41 41 ASP N N 15 122.1288297 0.002040884428 . 1 . . . . . 40 ASP N . 51717 1 177 . 1 . 1 42 42 ALA H H 1 8.196531859 0.0007071301127 . 1 . . . . . 41 ALA H . 51717 1 178 . 1 . 1 42 42 ALA C C 13 178.0281456 . . 1 . . . . . 41 ALA C . 51717 1 179 . 1 . 1 42 42 ALA CA C 13 52.66710339 . . 1 . . . . . 41 ALA CA . 51717 1 180 . 1 . 1 42 42 ALA CB C 13 18.66414683 . . 1 . . . . . 41 ALA CB . 51717 1 181 . 1 . 1 42 42 ALA N N 15 124.8922143 0.00194819114 . 1 . . . . . 41 ALA N . 51717 1 182 . 1 . 1 43 43 SER H H 1 8.174311005 0.0006139599343 . 1 . . . . . 42 SER H . 51717 1 183 . 1 . 1 43 43 SER C C 13 175.2126391 . . 1 . . . . . 42 SER C . 51717 1 184 . 1 . 1 43 43 SER CA C 13 58.86361263 . . 1 . . . . . 42 SER CA . 51717 1 185 . 1 . 1 43 43 SER CB C 13 63.60923286 . . 1 . . . . . 42 SER CB . 51717 1 186 . 1 . 1 43 43 SER N N 15 114.7768732 0.006289899073 . 1 . . . . . 42 SER N . 51717 1 187 . 1 . 1 44 44 GLY H H 1 8.119486739 0.001337935683 . 1 . . . . . 43 GLY H . 51717 1 188 . 1 . 1 44 44 GLY C C 13 174.3759556 . . 1 . . . . . 43 GLY C . 51717 1 189 . 1 . 1 44 44 GLY CA C 13 45.26313683 . . 1 . . . . . 43 GLY CA . 51717 1 190 . 1 . 1 44 44 GLY N N 15 110.3910815 0.000166786705 . 1 . . . . . 43 GLY N . 51717 1 191 . 1 . 1 45 45 GLY H H 1 7.975753565 0.0001794830756 . 1 . . . . . 44 GLY H . 51717 1 192 . 1 . 1 45 45 GLY C C 13 173.7998134 . . 1 . . . . . 44 GLY C . 51717 1 193 . 1 . 1 45 45 GLY CA C 13 44.8851709 . . 1 . . . . . 44 GLY CA . 51717 1 194 . 1 . 1 45 45 GLY N N 15 108.1154209 0.002951361162 . 1 . . . . . 44 GLY N . 51717 1 195 . 1 . 1 46 46 PHE H H 1 7.980443052 0.0003654105321 . 1 . . . . . 45 PHE H . 51717 1 196 . 1 . 1 46 46 PHE C C 13 176.2112778 . . 1 . . . . . 45 PHE C . 51717 1 197 . 1 . 1 46 46 PHE CA C 13 57.78874618 . . 1 . . . . . 45 PHE CA . 51717 1 198 . 1 . 1 46 46 PHE CB C 13 39.25916173 . . 1 . . . . . 45 PHE CB . 51717 1 199 . 1 . 1 46 46 PHE N N 15 119.489609 0.003725935865 . 1 . . . . . 45 PHE N . 51717 1 200 . 1 . 1 47 47 GLY H H 1 8.22505683 0.0009472355295 . 1 . . . . . 46 GLY H . 51717 1 201 . 1 . 1 47 47 GLY C C 13 173.7503259 . . 1 . . . . . 46 GLY C . 51717 1 202 . 1 . 1 47 47 GLY CA C 13 45.09491839 . . 1 . . . . . 46 GLY CA . 51717 1 203 . 1 . 1 47 47 GLY N N 15 110.4158063 0.0009180491208 . 1 . . . . . 46 GLY N . 51717 1 204 . 1 . 1 48 48 ILE H H 1 7.751338758 0.001174666421 . 1 . . . . . 47 ILE H . 51717 1 205 . 1 . 1 48 48 ILE C C 13 175.8558082 . . 1 . . . . . 47 ILE C . 51717 1 206 . 1 . 1 48 48 ILE CA C 13 60.79391291 . . 1 . . . . . 47 ILE CA . 51717 1 207 . 1 . 1 48 48 ILE CB C 13 38.43440858 . . 1 . . . . . 47 ILE CB . 51717 1 208 . 1 . 1 48 48 ILE N N 15 120.082966 0.0007485778447 . 1 . . . . . 47 ILE N . 51717 1 209 . 1 . 1 49 49 ALA H H 1 8.238449954 0.001068345745 . 1 . . . . . 48 ALA H . 51717 1 210 . 1 . 1 49 49 ALA C C 13 177.4176307 . . 1 . . . . . 48 ALA C . 51717 1 211 . 1 . 1 49 49 ALA CA C 13 52.16124372 . . 1 . . . . . 48 ALA CA . 51717 1 212 . 1 . 1 49 49 ALA CB C 13 18.8497143 . . 1 . . . . . 48 ALA CB . 51717 1 213 . 1 . 1 49 49 ALA N N 15 128.1416068 0.004938444597 . 1 . . . . . 48 ALA N . 51717 1 214 . 1 . 1 50 50 LEU H H 1 8.094603643 0.001018561422 . 1 . . . . . 49 LEU H . 51717 1 215 . 1 . 1 50 50 LEU C C 13 177.4616006 . . 1 . . . . . 49 LEU C . 51717 1 216 . 1 . 1 50 50 LEU CA C 13 54.89942523 . . 1 . . . . . 49 LEU CA . 51717 1 217 . 1 . 1 50 50 LEU CB C 13 42.1728872 . . 1 . . . . . 49 LEU CB . 51717 1 218 . 1 . 1 50 50 LEU N N 15 121.7626967 0.0007064480495 . 1 . . . . . 49 LEU N . 51717 1 219 . 1 . 1 51 51 SER H H 1 8.169046425 0.0002206421615 . 1 . . . . . 50 SER H . 51717 1 220 . 1 . 1 51 51 SER C C 13 174.6808401 . . 1 . . . . . 50 SER C . 51717 1 221 . 1 . 1 51 51 SER CA C 13 58.17235299 . . 1 . . . . . 50 SER CA . 51717 1 222 . 1 . 1 51 51 SER CB C 13 63.45356689 . . 1 . . . . . 50 SER CB . 51717 1 223 . 1 . 1 51 51 SER N N 15 116.3579057 0.004654769939 . 1 . . . . . 50 SER N . 51717 1 224 . 1 . 1 52 52 THR H H 1 7.968503451 0.002175643926 . 1 . . . . . 51 THR H . 51717 1 225 . 1 . 1 52 52 THR C C 13 174.2049218 . . 1 . . . . . 51 THR C . 51717 1 226 . 1 . 1 52 52 THR CA C 13 61.74586898 . . 1 . . . . . 51 THR CA . 51717 1 227 . 1 . 1 52 52 THR CB C 13 69.43050956 . . 1 . . . . . 51 THR CB . 51717 1 228 . 1 . 1 52 52 THR N N 15 115.2600879 0.0003733266493 . 1 . . . . . 51 THR N . 51717 1 229 . 1 . 1 53 53 HIS H H 1 8.124678296 0.001946549329 . 1 . . . . . 52 HIS H . 51717 1 230 . 1 . 1 53 53 HIS C C 13 174.6501497 . . 1 . . . . . 52 HIS C . 51717 1 231 . 1 . 1 53 53 HIS CA C 13 55.71075464 . . 1 . . . . . 52 HIS CA . 51717 1 232 . 1 . 1 53 53 HIS CB C 13 29.91761556 . . 1 . . . . . 52 HIS CB . 51717 1 233 . 1 . 1 53 53 HIS N N 15 120.9207161 0.02467334952 . 1 . . . . . 52 HIS N . 51717 1 234 . 1 . 1 54 54 ALA H H 1 8.169031609 0.001157122591 . 1 . . . . . 53 ALA H . 51717 1 235 . 1 . 1 54 54 ALA C C 13 177.3120714 . . 1 . . . . . 53 ALA C . 51717 1 236 . 1 . 1 54 54 ALA CA C 13 52.49038851 . . 1 . . . . . 53 ALA CA . 51717 1 237 . 1 . 1 54 54 ALA CB C 13 18.91721264 . . 1 . . . . . 53 ALA CB . 51717 1 238 . 1 . 1 54 54 ALA N N 15 125.303056 0.006853223874 . 1 . . . . . 53 ALA N . 51717 1 239 . 1 . 1 55 55 ASN H H 1 8.383735267 0.001602738193 . 1 . . . . . 54 ASN H . 51717 1 240 . 1 . 1 55 55 ASN C C 13 175.608197 . . 1 . . . . . 54 ASN C . 51717 1 241 . 1 . 1 55 55 ASN CA C 13 53.15256123 . . 1 . . . . . 54 ASN CA . 51717 1 242 . 1 . 1 55 55 ASN CB C 13 38.51548651 . . 1 . . . . . 54 ASN CB . 51717 1 243 . 1 . 1 55 55 ASN N N 15 117.8056818 0.003812044175 . 1 . . . . . 54 ASN N . 51717 1 244 . 1 . 1 56 56 GLY H H 1 8.189676547 0.0004836738841 . 1 . . . . . 55 GLY H . 51717 1 245 . 1 . 1 56 56 GLY C C 13 174.0761891 . . 1 . . . . . 55 GLY C . 51717 1 246 . 1 . 1 56 56 GLY CA C 13 45.31175393 . . 1 . . . . . 55 GLY CA . 51717 1 247 . 1 . 1 56 56 GLY N N 15 108.8976 0 . 1 . . . . . 55 GLY N . 51717 1 248 . 1 . 1 57 57 LEU H H 1 7.94484439 0.0005204469589 . 1 . . . . . 56 LEU H . 51717 1 249 . 1 . 1 57 57 LEU C C 13 177.0123349 . . 1 . . . . . 56 LEU C . 51717 1 250 . 1 . 1 57 57 LEU CA C 13 54.95823084 . . 1 . . . . . 56 LEU CA . 51717 1 251 . 1 . 1 57 57 LEU CB C 13 42.08069175 . . 1 . . . . . 56 LEU CB . 51717 1 252 . 1 . 1 57 57 LEU N N 15 121.1393129 0 . 1 . . . . . 56 LEU N . 51717 1 253 . 1 . 1 58 58 ASP H H 1 8.192501975 0.001114455445 . 1 . . . . . 57 ASP H . 51717 1 254 . 1 . 1 58 58 ASP C C 13 175.6408457 . . 1 . . . . . 57 ASP C . 51717 1 255 . 1 . 1 58 58 ASP CA C 13 54.05583717 . . 1 . . . . . 57 ASP CA . 51717 1 256 . 1 . 1 58 58 ASP CB C 13 40.81732904 . . 1 . . . . . 57 ASP CB . 51717 1 257 . 1 . 1 58 58 ASP N N 15 120.3135211 0.004689551852 . 1 . . . . . 57 ASP N . 51717 1 258 . 1 . 1 59 59 SER H H 1 7.923569196 0.001554758636 . 1 . . . . . 58 SER H . 51717 1 259 . 1 . 1 59 59 SER C C 13 171.6326205 . . 1 . . . . . 58 SER C . 51717 1 260 . 1 . 1 59 59 SER CA C 13 56.33386687 . . 1 . . . . . 58 SER CA . 51717 1 261 . 1 . 1 59 59 SER CB C 13 63.02098631 . . 1 . . . . . 58 SER CB . 51717 1 262 . 1 . 1 59 59 SER N N 15 116.823368 0.00219881025 . 1 . . . . . 58 SER N . 51717 1 263 . 1 . 1 61 61 PRO C C 13 176.5714771 . . 1 . . . . . 60 PRO C . 51717 1 264 . 1 . 1 61 61 PRO CA C 13 62.75086468 . . 1 . . . . . 60 PRO CA . 51717 1 265 . 1 . 1 61 61 PRO CB C 13 31.67943583 . . 1 . . . . . 60 PRO CB . 51717 1 266 . 1 . 1 62 62 MET H H 1 8.228769846 0.0007930765574 . 1 . . . . . 61 MET H . 51717 1 267 . 1 . 1 62 62 MET C C 13 175.7040156 . . 1 . . . . . 61 MET C . 51717 1 268 . 1 . 1 62 62 MET CA C 13 55.31143127 . . 1 . . . . . 61 MET CA . 51717 1 269 . 1 . 1 62 62 MET CB C 13 32.71532904 . . 1 . . . . . 61 MET CB . 51717 1 270 . 1 . 1 62 62 MET N N 15 120.2696708 0.005547366682 . 1 . . . . . 61 MET N . 51717 1 271 . 1 . 1 63 63 PHE H H 1 8.052891952 0.0009385266737 . 1 . . . . . 62 PHE H . 51717 1 272 . 1 . 1 63 63 PHE C C 13 175.1835386 . . 1 . . . . . 62 PHE C . 51717 1 273 . 1 . 1 63 63 PHE CA C 13 57.16128883 . . 1 . . . . . 62 PHE CA . 51717 1 274 . 1 . 1 63 63 PHE CB C 13 39.34906773 . . 1 . . . . . 62 PHE CB . 51717 1 275 . 1 . 1 63 63 PHE N N 15 120.940438 0.0008708388652 . 1 . . . . . 62 PHE N . 51717 1 276 . 1 . 1 64 64 ALA H H 1 8.190421219 0.001380033465 . 1 . . . . . 63 ALA H . 51717 1 277 . 1 . 1 64 64 ALA C C 13 177.6576899 . . 1 . . . . . 63 ALA C . 51717 1 278 . 1 . 1 64 64 ALA CA C 13 52.34030693 . . 1 . . . . . 63 ALA CA . 51717 1 279 . 1 . 1 64 64 ALA CB C 13 19.02120253 . . 1 . . . . . 63 ALA CB . 51717 1 280 . 1 . 1 64 64 ALA N N 15 126.2106237 0.002456934911 . 1 . . . . . 63 ALA N . 51717 1 281 . 1 . 1 65 65 GLY H H 1 7.685849114 0.002014019224 . 1 . . . . . 64 GLY H . 51717 1 282 . 1 . 1 65 65 GLY C C 13 173.6809646 . . 1 . . . . . 64 GLY C . 51717 1 283 . 1 . 1 65 65 GLY CA C 13 45.03417607 0.007475294141 . 1 . . . . . 64 GLY CA . 51717 1 284 . 1 . 1 65 65 GLY N N 15 107.6384827 0.001205667644 . 1 . . . . . 64 GLY N . 51717 1 285 . 1 . 1 66 66 ALA H H 1 8.019006984 0.001109586383 . 1 . . . . . 65 ALA H . 51717 1 286 . 1 . 1 66 66 ALA C C 13 178.1427373 . . 1 . . . . . 65 ALA C . 51717 1 287 . 1 . 1 66 66 ALA CA C 13 52.56709345 . . 1 . . . . . 65 ALA CA . 51717 1 288 . 1 . 1 66 66 ALA CB C 13 19.03106708 . . 1 . . . . . 65 ALA CB . 51717 1 289 . 1 . 1 66 66 ALA N N 15 123.4805802 0.0008118059841 . 1 . . . . . 65 ALA N . 51717 1 290 . 1 . 1 67 67 GLY H H 1 8.264085743 0.001816508846 . 1 . . . . . 66 GLY H . 51717 1 291 . 1 . 1 67 67 GLY C C 13 174.2134244 . . 1 . . . . . 66 GLY C . 51717 1 292 . 1 . 1 67 67 GLY CA C 13 45.06703944 . . 1 . . . . . 66 GLY CA . 51717 1 293 . 1 . 1 67 67 GLY N N 15 107.9320089 0.002492862707 . 1 . . . . . 66 GLY N . 51717 1 294 . 1 . 1 68 68 LEU H H 1 8.001255711 0.00116698036 . 1 . . . . . 67 LEU H . 51717 1 295 . 1 . 1 68 68 LEU C C 13 178.0775631 . . 1 . . . . . 67 LEU C . 51717 1 296 . 1 . 1 68 68 LEU CA C 13 55.11103561 . . 1 . . . . . 67 LEU CA . 51717 1 297 . 1 . 1 68 68 LEU CB C 13 41.98969476 . . 1 . . . . . 67 LEU CB . 51717 1 298 . 1 . 1 68 68 LEU N N 15 121.3233261 0.01742381319 . 1 . . . . . 67 LEU N . 51717 1 299 . 1 . 1 69 69 GLY H H 1 8.361571338 0.001325757246 . 1 . . . . . 68 GLY H . 51717 1 300 . 1 . 1 69 69 GLY C C 13 174.4434326 . . 1 . . . . . 68 GLY C . 51717 1 301 . 1 . 1 69 69 GLY CA C 13 45.16291306 . . 1 . . . . . 68 GLY CA . 51717 1 302 . 1 . 1 69 69 GLY N N 15 109.4773404 0.00530640004 . 1 . . . . . 68 GLY N . 51717 1 303 . 1 . 1 70 70 GLY H H 1 8.047013649 0 . 1 . . . . . 69 GLY H . 51717 1 304 . 1 . 1 70 70 GLY C C 13 173.3442498 . . 1 . . . . . 69 GLY C . 51717 1 305 . 1 . 1 70 70 GLY CA C 13 44.72175695 . . 1 . . . . . 69 GLY CA . 51717 1 306 . 1 . 1 70 70 GLY N N 15 108.0507237 0 . 1 . . . . . 69 GLY N . 51717 1 307 . 1 . 1 71 71 ASN H H 1 8.168443367 0.002696420998 . 1 . . . . . 70 ASN H . 51717 1 308 . 1 . 1 71 71 ASN C C 13 173.2641931 . . 1 . . . . . 70 ASN C . 51717 1 309 . 1 . 1 71 71 ASN CA C 13 51.31624028 . . 1 . . . . . 70 ASN CA . 51717 1 310 . 1 . 1 71 71 ASN CB C 13 38.459638 . . 1 . . . . . 70 ASN CB . 51717 1 311 . 1 . 1 71 71 ASN N N 15 119.2326436 0.02498615654 . 1 . . . . . 70 ASN N . 51717 1 312 . 1 . 1 72 72 PRO C C 13 176.4281712 . . 1 . . . . . 71 PRO C . 51717 1 313 . 1 . 1 72 72 PRO CA C 13 63.15545542 . . 1 . . . . . 71 PRO CA . 51717 1 314 . 1 . 1 72 72 PRO CB C 13 31.84167477 . . 1 . . . . . 71 PRO CB . 51717 1 315 . 1 . 1 73 73 ALA H H 1 8.113591196 0.001262497917 . 1 . . . . . 72 ALA H . 51717 1 316 . 1 . 1 73 73 ALA C C 13 177.5278774 . . 1 . . . . . 72 ALA C . 51717 1 317 . 1 . 1 73 73 ALA CA C 13 52.18888201 . . 1 . . . . . 72 ALA CA . 51717 1 318 . 1 . 1 73 73 ALA CB C 13 18.78085551 . . 1 . . . . . 72 ALA CB . 51717 1 319 . 1 . 1 73 73 ALA N N 15 123.1813247 0.004563267726 . 1 . . . . . 72 ALA N . 51717 1 320 . 1 . 1 74 74 ARG H H 1 7.980068859 0.001091645841 . 1 . . . . . 73 ARG H . 51717 1 321 . 1 . 1 74 74 ARG C C 13 175.9498437 . . 1 . . . . . 73 ARG C . 51717 1 322 . 1 . 1 74 74 ARG CA C 13 55.74348232 . . 1 . . . . . 73 ARG CA . 51717 1 323 . 1 . 1 74 74 ARG CB C 13 30.58361013 . . 1 . . . . . 73 ARG CB . 51717 1 324 . 1 . 1 74 74 ARG N N 15 120.3420706 0.0007985232993 . 1 . . . . . 73 ARG N . 51717 1 325 . 1 . 1 75 75 LYS H H 1 8.253621981 0.002052986695 . 1 . . . . . 74 LYS H . 51717 1 326 . 1 . 1 75 75 LYS C C 13 176.3611159 . . 1 . . . . . 74 LYS C . 51717 1 327 . 1 . 1 75 75 LYS CA C 13 56.14117797 . . 1 . . . . . 74 LYS CA . 51717 1 328 . 1 . 1 75 75 LYS CB C 13 32.88007365 . . 1 . . . . . 74 LYS CB . 51717 1 329 . 1 . 1 75 75 LYS N N 15 123.2526541 0.000296805756 . 1 . . . . . 74 LYS N . 51717 1 330 . 1 . 1 76 76 SER H H 1 8.228015933 0.001197091987 . 1 . . . . . 75 SER H . 51717 1 331 . 1 . 1 76 76 SER C C 13 174.0698596 . . 1 . . . . . 75 SER C . 51717 1 332 . 1 . 1 76 76 SER CA C 13 58.13561072 . . 1 . . . . . 75 SER CA . 51717 1 333 . 1 . 1 76 76 SER CB C 13 63.59791065 . . 1 . . . . . 75 SER CB . 51717 1 334 . 1 . 1 76 76 SER N N 15 116.9712246 0.000115901841 . 1 . . . . . 75 SER N . 51717 1 335 . 1 . 1 77 77 TYR H H 1 8.007656371 0.0007985103612 . 1 . . . . . 76 TYR H . 51717 1 336 . 1 . 1 77 77 TYR C C 13 175.6831869 . . 1 . . . . . 76 TYR C . 51717 1 337 . 1 . 1 77 77 TYR CA C 13 57.99556003 . . 1 . . . . . 76 TYR CA . 51717 1 338 . 1 . 1 77 77 TYR CB C 13 38.33221559 . . 1 . . . . . 76 TYR CB . 51717 1 339 . 1 . 1 77 77 TYR N N 15 121.3607437 0.0007557277777 . 1 . . . . . 76 TYR N . 51717 1 340 . 1 . 1 78 78 GLU H H 1 8.083157842 0.001006398098 . 1 . . . . . 77 GLU H . 51717 1 341 . 1 . 1 78 78 GLU C C 13 175.813686 . . 1 . . . . . 77 GLU C . 51717 1 342 . 1 . 1 78 78 GLU CA C 13 56.61279651 . . 1 . . . . . 77 GLU CA . 51717 1 343 . 1 . 1 78 78 GLU CB C 13 29.95889187 . . 1 . . . . . 77 GLU CB . 51717 1 344 . 1 . 1 78 78 GLU N N 15 121.5047826 0.0000013487 . 1 . . . . . 77 GLU N . 51717 1 345 . 1 . 1 79 79 ASP H H 1 8.120777035 0.0006978262045 . 1 . . . . . 78 ASP H . 51717 1 346 . 1 . 1 79 79 ASP C C 13 176.2698899 . . 1 . . . . . 78 ASP C . 51717 1 347 . 1 . 1 79 79 ASP CA C 13 54.27668211 . . 1 . . . . . 78 ASP CA . 51717 1 348 . 1 . 1 79 79 ASP CB C 13 40.84785161 . . 1 . . . . . 78 ASP CB . 51717 1 349 . 1 . 1 79 79 ASP N N 15 120.9208945 0.01259400515 . 1 . . . . . 78 ASP N . 51717 1 350 . 1 . 1 80 80 CYS H H 1 8.204934501 0.001858691968 . 1 . . . . . 79 CYS H . 51717 1 351 . 1 . 1 80 80 CYS C C 13 175.0440465 . . 1 . . . . . 79 CYS C . 51717 1 352 . 1 . 1 80 80 CYS CA C 13 58.68192533 . . 1 . . . . . 79 CYS CA . 51717 1 353 . 1 . 1 80 80 CYS CB C 13 27.59278941 . . 1 . . . . . 79 CYS CB . 51717 1 354 . 1 . 1 80 80 CYS N N 15 119.7535217 0.004561952504 . 1 . . . . . 79 CYS N . 51717 1 355 . 1 . 1 81 81 THR H H 1 8.17875123 0.001238713445 . 1 . . . . . 80 THR H . 51717 1 356 . 1 . 1 81 81 THR C C 13 174.7448789 . . 1 . . . . . 80 THR C . 51717 1 357 . 1 . 1 81 81 THR CA C 13 62.2524315 . . 1 . . . . . 80 THR CA . 51717 1 358 . 1 . 1 81 81 THR CB C 13 69.46794749 . . 1 . . . . . 80 THR CB . 51717 1 359 . 1 . 1 81 81 THR N N 15 115.7761022 0.007211876241 . 1 . . . . . 80 THR N . 51717 1 360 . 1 . 1 82 82 SER H H 1 8.138398918 0.0006688346481 . 1 . . . . . 81 SER H . 51717 1 361 . 1 . 1 82 82 SER C C 13 174.8121916 . . 1 . . . . . 81 SER C . 51717 1 362 . 1 . 1 82 82 SER CA C 13 58.65720687 . . 1 . . . . . 81 SER CA . 51717 1 363 . 1 . 1 82 82 SER CB C 13 63.55101109 . . 1 . . . . . 81 SER CB . 51717 1 364 . 1 . 1 82 82 SER N N 15 117.8754345 0.003389145185 . 1 . . . . . 81 SER N . 51717 1 365 . 1 . 1 83 83 GLY H H 1 8.206891898 0.001950303204 . 1 . . . . . 82 GLY H . 51717 1 366 . 1 . 1 83 83 GLY C C 13 173.7501469 . . 1 . . . . . 82 GLY C . 51717 1 367 . 1 . 1 83 83 GLY CA C 13 45.11303561 . . 1 . . . . . 82 GLY CA . 51717 1 368 . 1 . 1 83 83 GLY N N 15 110.7009543 0 . 1 . . . . . 82 GLY N . 51717 1 369 . 1 . 1 84 84 ILE H H 1 7.781203365 0.001396631232 . 1 . . . . . 83 ILE H . 51717 1 370 . 1 . 1 84 84 ILE C C 13 176.2058657 . . 1 . . . . . 83 ILE C . 51717 1 371 . 1 . 1 84 84 ILE CA C 13 61.08557068 . . 1 . . . . . 83 ILE CA . 51717 1 372 . 1 . 1 84 84 ILE CB C 13 38.28217395 . . 1 . . . . . 83 ILE CB . 51717 1 373 . 1 . 1 84 84 ILE N N 15 119.9874842 0.01154092968 . 1 . . . . . 83 ILE N . 51717 1 374 . 1 . 1 85 85 MET H H 1 8.326298531 0.0006883465208 . 1 . . . . . 84 MET H . 51717 1 375 . 1 . 1 85 85 MET C C 13 176.0240798 . . 1 . . . . . 84 MET C . 51717 1 376 . 1 . 1 85 85 MET CA C 13 55.11161551 . . 1 . . . . . 84 MET CA . 51717 1 377 . 1 . 1 85 85 MET CB C 13 32.49865588 . . 1 . . . . . 84 MET CB . 51717 1 378 . 1 . 1 85 85 MET N N 15 124.6587032 0.0000013487 . 1 . . . . . 84 MET N . 51717 1 379 . 1 . 1 86 86 GLU H H 1 8.305542369 0.0009833889763 . 1 . . . . . 85 GLU H . 51717 1 380 . 1 . 1 86 86 GLU C C 13 176.0942813 . . 1 . . . . . 85 GLU C . 51717 1 381 . 1 . 1 86 86 GLU CA C 13 56.55161735 . . 1 . . . . . 85 GLU CA . 51717 1 382 . 1 . 1 86 86 GLU CB C 13 30.07361706 . . 1 . . . . . 85 GLU CB . 51717 1 383 . 1 . 1 86 86 GLU N N 15 122.6875343 0.005018058993 . 1 . . . . . 85 GLU N . 51717 1 384 . 1 . 1 87 87 ASP H H 1 8.290342353 0.001263778413 . 1 . . . . . 86 ASP H . 51717 1 385 . 1 . 1 87 87 ASP C C 13 176.5622769 . . 1 . . . . . 86 ASP C . 51717 1 386 . 1 . 1 87 87 ASP CA C 13 54.55279753 . . 1 . . . . . 86 ASP CA . 51717 1 387 . 1 . 1 87 87 ASP CB C 13 40.90550556 . . 1 . . . . . 86 ASP CB . 51717 1 388 . 1 . 1 87 87 ASP N N 15 121.8969436 0.005300510526 . 1 . . . . . 86 ASP N . 51717 1 389 . 1 . 1 88 88 SER H H 1 8.16122862 0.0005318134839 . 1 . . . . . 87 SER H . 51717 1 390 . 1 . 1 88 88 SER C C 13 174.7167846 . . 1 . . . . . 87 SER C . 51717 1 391 . 1 . 1 88 88 SER CA C 13 59.12109802 . . 1 . . . . . 87 SER CA . 51717 1 392 . 1 . 1 88 88 SER CB C 13 63.34336514 . . 1 . . . . . 87 SER CB . 51717 1 393 . 1 . 1 88 88 SER N N 15 116.6572635 0 . 1 . . . . . 87 SER N . 51717 1 394 . 1 . 1 89 89 ALA H H 1 8.090708736 0.0007802059122 . 1 . . . . . 88 ALA H . 51717 1 395 . 1 . 1 89 89 ALA C C 13 178.1862807 . . 1 . . . . . 88 ALA C . 51717 1 396 . 1 . 1 89 89 ALA CA C 13 53.10483522 . . 1 . . . . . 88 ALA CA . 51717 1 397 . 1 . 1 89 89 ALA CB C 13 18.76031831 . . 1 . . . . . 88 ALA CB . 51717 1 398 . 1 . 1 89 89 ALA N N 15 125.5588585 0.006120502407 . 1 . . . . . 88 ALA N . 51717 1 399 . 1 . 1 90 90 ILE H H 1 7.747872116 0.001088927691 . 1 . . . . . 89 ILE H . 51717 1 400 . 1 . 1 90 90 ILE C C 13 176.6189368 . . 1 . . . . . 89 ILE C . 51717 1 401 . 1 . 1 90 90 ILE CA C 13 61.59757751 . . 1 . . . . . 89 ILE CA . 51717 1 402 . 1 . 1 90 90 ILE CB C 13 37.88941763 . . 1 . . . . . 89 ILE CB . 51717 1 403 . 1 . 1 90 90 ILE N N 15 119.6275517 0.004890961292 . 1 . . . . . 89 ILE N . 51717 1 404 . 1 . 1 91 91 LYS H H 1 8.004829523 0.0005880235624 . 1 . . . . . 90 LYS H . 51717 1 405 . 1 . 1 91 91 LYS C C 13 176.5777579 . . 1 . . . . . 90 LYS C . 51717 1 406 . 1 . 1 91 91 LYS CA C 13 56.49094778 . . 1 . . . . . 90 LYS CA . 51717 1 407 . 1 . 1 91 91 LYS CB C 13 32.48301727 . . 1 . . . . . 90 LYS CB . 51717 1 408 . 1 . 1 91 91 LYS N N 15 124.6581868 0.000957887878 . 1 . . . . . 90 LYS N . 51717 1 409 . 1 . 1 92 92 ALA H H 1 8.030799052 0.001201655887 . 1 . . . . . 91 ALA H . 51717 1 410 . 1 . 1 92 92 ALA C C 13 178.2100453 . . 1 . . . . . 91 ALA C . 51717 1 411 . 1 . 1 92 92 ALA CA C 13 53.03313582 . . 1 . . . . . 91 ALA CA . 51717 1 412 . 1 . 1 92 92 ALA CB C 13 18.70040187 . . 1 . . . . . 91 ALA CB . 51717 1 413 . 1 . 1 92 92 ALA N N 15 124.4250313 0.0000013487 . 1 . . . . . 91 ALA N . 51717 1 414 . 1 . 1 93 93 GLU H H 1 8.166586396 0.0005659531925 . 1 . . . . . 92 GLU H . 51717 1 415 . 1 . 1 93 93 GLU C C 13 176.6519528 . . 1 . . . . . 92 GLU C . 51717 1 416 . 1 . 1 93 93 GLU CA C 13 57.32357761 . . 1 . . . . . 92 GLU CA . 51717 1 417 . 1 . 1 93 93 GLU CB C 13 29.6382258 . . 1 . . . . . 92 GLU CB . 51717 1 418 . 1 . 1 93 93 GLU N N 15 119.2571588 0.01334111059 . 1 . . . . . 92 GLU N . 51717 1 419 . 1 . 1 94 94 TYR H H 1 7.846953202 0.0009908879979 . 1 . . . . . 93 TYR H . 51717 1 420 . 1 . 1 94 94 TYR C C 13 176.1357333 . . 1 . . . . . 93 TYR C . 51717 1 421 . 1 . 1 94 94 TYR CA C 13 58.19129445 . . 1 . . . . . 93 TYR CA . 51717 1 422 . 1 . 1 94 94 TYR CB C 13 38.04566118 . . 1 . . . . . 93 TYR CB . 51717 1 423 . 1 . 1 94 94 TYR N N 15 119.8491022 0.01224260637 . 1 . . . . . 93 TYR N . 51717 1 424 . 1 . 1 95 95 MET H H 1 7.867228496 0.002241791284 . 1 . . . . . 94 MET H . 51717 1 425 . 1 . 1 95 95 MET C C 13 176.2431104 . . 1 . . . . . 94 MET C . 51717 1 426 . 1 . 1 95 95 MET CA C 13 55.57479713 . . 1 . . . . . 94 MET CA . 51717 1 427 . 1 . 1 95 95 MET CB C 13 32.22735198 . . 1 . . . . . 94 MET CB . 51717 1 428 . 1 . 1 95 95 MET N N 15 120.5930511 0.001485438903 . 1 . . . . . 94 MET N . 51717 1 429 . 1 . 1 96 96 LEU H H 1 7.831566953 0.0007524559338 . 1 . . . . . 95 LEU H . 51717 1 430 . 1 . 1 96 96 LEU C C 13 177.2238217 . . 1 . . . . . 95 LEU C . 51717 1 431 . 1 . 1 96 96 LEU CA C 13 55.70491037 . . 1 . . . . . 95 LEU CA . 51717 1 432 . 1 . 1 96 96 LEU CB C 13 41.86728287 . . 1 . . . . . 95 LEU CB . 51717 1 433 . 1 . 1 96 96 LEU N N 15 122.0067797 0.001627833504 . 1 . . . . . 95 LEU N . 51717 1 434 . 1 . 1 97 97 ASN H H 1 8.059146951 0.001522712845 . 1 . . . . . 96 ASN H . 51717 1 435 . 1 . 1 97 97 ASN C C 13 174.4320159 . . 1 . . . . . 96 ASN C . 51717 1 436 . 1 . 1 97 97 ASN CA C 13 53.11513897 . . 1 . . . . . 96 ASN CA . 51717 1 437 . 1 . 1 97 97 ASN CB C 13 38.53221811 . . 1 . . . . . 96 ASN CB . 51717 1 438 . 1 . 1 97 97 ASN N N 15 117.8702215 0.00385119998 . 1 . . . . . 96 ASN N . 51717 1 439 . 1 . 1 98 98 ALA H H 1 7.803347357 0.001361593176 . 1 . . . . . 97 ALA H . 51717 1 440 . 1 . 1 98 98 ALA C C 13 177.1665539 . . 1 . . . . . 97 ALA C . 51717 1 441 . 1 . 1 98 98 ALA CA C 13 52.20664498 . . 1 . . . . . 97 ALA CA . 51717 1 442 . 1 . 1 98 98 ALA CB C 13 19.05800774 . . 1 . . . . . 97 ALA CB . 51717 1 443 . 1 . 1 98 98 ALA N N 15 123.2998482 0.000004265 . 1 . . . . . 97 ALA N . 51717 1 444 . 1 . 1 99 99 ILE H H 1 7.907181791 0.0009883749277 . 1 . . . . . 98 ILE H . 51717 1 445 . 1 . 1 99 99 ILE C C 13 174.4534913 . . 1 . . . . . 98 ILE C . 51717 1 446 . 1 . 1 99 99 ILE CA C 13 58.59133886 . . 1 . . . . . 98 ILE CA . 51717 1 447 . 1 . 1 99 99 ILE CB C 13 38.14245751 . . 1 . . . . . 98 ILE CB . 51717 1 448 . 1 . 1 99 99 ILE N N 15 121.9926743 0.01145991995 . 1 . . . . . 98 ILE N . 51717 1 449 . 1 . 1 100 100 PRO C C 13 176.4207671 . . 1 . . . . . 99 PRO C . 51717 1 450 . 1 . 1 100 100 PRO CA C 13 62.96195759 . . 1 . . . . . 99 PRO CA . 51717 1 451 . 1 . 1 100 100 PRO CB C 13 31.96404111 . . 1 . . . . . 99 PRO CB . 51717 1 452 . 1 . 1 101 101 LYS H H 1 8.226074435 0.0006333134622 . 1 . . . . . 100 LYS H . 51717 1 453 . 1 . 1 101 101 LYS C C 13 176.1555119 . . 1 . . . . . 100 LYS C . 51717 1 454 . 1 . 1 101 101 LYS CA C 13 56.02757533 . . 1 . . . . . 100 LYS CA . 51717 1 455 . 1 . 1 101 101 LYS CB C 13 32.86305117 . . 1 . . . . . 100 LYS CB . 51717 1 456 . 1 . 1 101 101 LYS N N 15 122.2024534 0.0004357237657 . 1 . . . . . 100 LYS N . 51717 1 457 . 1 . 1 102 102 ARG H H 1 8.237786247 0.001074807905 . 1 . . . . . 101 ARG H . 51717 1 458 . 1 . 1 102 102 ARG C C 13 174.9720655 . . 1 . . . . . 101 ARG C . 51717 1 459 . 1 . 1 102 102 ARG CA C 13 55.75335867 . . 1 . . . . . 101 ARG CA . 51717 1 460 . 1 . 1 102 102 ARG CB C 13 30.53909303 . . 1 . . . . . 101 ARG CB . 51717 1 461 . 1 . 1 102 102 ARG N N 15 123.8646275 0.003556142193 . 1 . . . . . 101 ARG N . 51717 1 462 . 1 . 1 103 103 LEU H H 1 7.859922045 0.001343615708 . 1 . . . . . 102 LEU H . 51717 1 463 . 1 . 1 103 103 LEU C C 13 174.3896416 . . 1 . . . . . 102 LEU C . 51717 1 464 . 1 . 1 103 103 LEU CA C 13 56.44560152 . . 1 . . . . . 102 LEU CA . 51717 1 465 . 1 . 1 103 103 LEU CB C 13 42.96943415 . . 1 . . . . . 102 LEU CB . 51717 1 466 . 1 . 1 103 103 LEU N N 15 129.9278774 0.003116467005 . 1 . . . . . 102 LEU N . 51717 1 stop_ save_