data_52019 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52019 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of the fold-switched state of KaiB-TV ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-08 _Entry.Accession_date 2023-07-08 _Entry.Last_release_date 2023-07-10 _Entry.Original_release_date 2023-07-10 _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 Hannah Wayment-Steele . . . . 52019 2 Adedolapo Ojoawo . M. . 0000-0003-3961-8935 52019 3 Renee Otten . . . . 52019 4 Julia Apitz . . . . 52019 5 Warintha Pitsawong . . . . 52019 6 Sergey Ovchinnikov . . . . 52019 7 Lucy Colwell . . . . 52019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 127 52019 '15N chemical shifts' 75 52019 '1H chemical shifts' 75 52019 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 . . 2024-09-27 . original BMRB . 52019 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52017 'KaiB RS 3m' 52019 BMRB 52018 'KaiB RS wt' 52019 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52019 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37956700 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Predicting multiple conformations via sequence clustering and AlphaFold2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 625 _Citation.Journal_issue 7996 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 832 _Citation.Page_last 839 _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 Hannah Wayment-Steele . . . . 52019 1 2 Adedolapo Ojoawo . M. . . 52019 1 3 Renee Otten . . . . 52019 1 4 Julia Apitz . . . . 52019 1 5 Warintra Pitsawong . . . . 52019 1 6 M. Homberger . . . . 52019 1 7 Sergey Ovchinnikov . . . . 52019 1 8 Lucy Colwell . . . . 52019 1 9 D. Kern . . . . 52019 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Computational biology and bioinformatics' 52019 1 'NMR spectroscopy' 52019 1 'Protein folding' 52019 1 'Protein structure predictions' 52019 1 'Structural biology' 52019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52019 _Assembly.ID 1 _Assembly.Name KaiB-TV-4 _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 10033 _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 KaiB-TV 1 $entity_1 . . yes native yes no . . . 52019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52019 _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 ; MYVFRLYVRGETHAAEVALK NLHDLLSSALKVPYTLKVVD VTKQPDLAEKDQVQATPTLV RVYPQPVRRLVGQLDHRYRL QHLLSP ; _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10033 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI WP_011056401.1 . '"elongated" KaiB' . . . . . . . . . . . . . . 52019 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Unknown but could play a role in circadian clock regulation' 52019 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 . MET . 52019 1 2 . TYR . 52019 1 3 . VAL . 52019 1 4 . PHE . 52019 1 5 . ARG . 52019 1 6 . LEU . 52019 1 7 . TYR . 52019 1 8 . VAL . 52019 1 9 . ARG . 52019 1 10 . GLY . 52019 1 11 . GLU . 52019 1 12 . THR . 52019 1 13 . HIS . 52019 1 14 . ALA . 52019 1 15 . ALA . 52019 1 16 . GLU . 52019 1 17 . VAL . 52019 1 18 . ALA . 52019 1 19 . LEU . 52019 1 20 . LYS . 52019 1 21 . ASN . 52019 1 22 . LEU . 52019 1 23 . HIS . 52019 1 24 . ASP . 52019 1 25 . LEU . 52019 1 26 . LEU . 52019 1 27 . SER . 52019 1 28 . SER . 52019 1 29 . ALA . 52019 1 30 . LEU . 52019 1 31 . LYS . 52019 1 32 . VAL . 52019 1 33 . PRO . 52019 1 34 . TYR . 52019 1 35 . THR . 52019 1 36 . LEU . 52019 1 37 . LYS . 52019 1 38 . VAL . 52019 1 39 . VAL . 52019 1 40 . ASP . 52019 1 41 . VAL . 52019 1 42 . THR . 52019 1 43 . LYS . 52019 1 44 . GLN . 52019 1 45 . PRO . 52019 1 46 . ASP . 52019 1 47 . LEU . 52019 1 48 . ALA . 52019 1 49 . GLU . 52019 1 50 . LYS . 52019 1 51 . ASP . 52019 1 52 . GLN . 52019 1 53 . VAL . 52019 1 54 . GLN . 52019 1 55 . ALA . 52019 1 56 . THR . 52019 1 57 . PRO . 52019 1 58 . THR . 52019 1 59 . LEU . 52019 1 60 . VAL . 52019 1 61 . ARG . 52019 1 62 . VAL . 52019 1 63 . TYR . 52019 1 64 . PRO . 52019 1 65 . GLN . 52019 1 66 . PRO . 52019 1 67 . VAL . 52019 1 68 . ARG . 52019 1 69 . ARG . 52019 1 70 . LEU . 52019 1 71 . VAL . 52019 1 72 . GLY . 52019 1 73 . GLN . 52019 1 74 . LEU . 52019 1 75 . ASP . 52019 1 76 . HIS . 52019 1 77 . ARG . 52019 1 78 . TYR . 52019 1 79 . ARG . 52019 1 80 . LEU . 52019 1 81 . GLN . 52019 1 82 . HIS . 52019 1 83 . LEU . 52019 1 84 . LEU . 52019 1 85 . SER . 52019 1 86 . PRO . 52019 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52019 1 . TYR 2 2 52019 1 . VAL 3 3 52019 1 . PHE 4 4 52019 1 . ARG 5 5 52019 1 . LEU 6 6 52019 1 . TYR 7 7 52019 1 . VAL 8 8 52019 1 . ARG 9 9 52019 1 . GLY 10 10 52019 1 . GLU 11 11 52019 1 . THR 12 12 52019 1 . HIS 13 13 52019 1 . ALA 14 14 52019 1 . ALA 15 15 52019 1 . GLU 16 16 52019 1 . VAL 17 17 52019 1 . ALA 18 18 52019 1 . LEU 19 19 52019 1 . LYS 20 20 52019 1 . ASN 21 21 52019 1 . LEU 22 22 52019 1 . HIS 23 23 52019 1 . ASP 24 24 52019 1 . LEU 25 25 52019 1 . LEU 26 26 52019 1 . SER 27 27 52019 1 . SER 28 28 52019 1 . ALA 29 29 52019 1 . LEU 30 30 52019 1 . LYS 31 31 52019 1 . VAL 32 32 52019 1 . PRO 33 33 52019 1 . TYR 34 34 52019 1 . THR 35 35 52019 1 . LEU 36 36 52019 1 . LYS 37 37 52019 1 . VAL 38 38 52019 1 . VAL 39 39 52019 1 . ASP 40 40 52019 1 . VAL 41 41 52019 1 . THR 42 42 52019 1 . LYS 43 43 52019 1 . GLN 44 44 52019 1 . PRO 45 45 52019 1 . ASP 46 46 52019 1 . LEU 47 47 52019 1 . ALA 48 48 52019 1 . GLU 49 49 52019 1 . LYS 50 50 52019 1 . ASP 51 51 52019 1 . GLN 52 52 52019 1 . VAL 53 53 52019 1 . GLN 54 54 52019 1 . ALA 55 55 52019 1 . THR 56 56 52019 1 . PRO 57 57 52019 1 . THR 58 58 52019 1 . LEU 59 59 52019 1 . VAL 60 60 52019 1 . ARG 61 61 52019 1 . VAL 62 62 52019 1 . TYR 63 63 52019 1 . PRO 64 64 52019 1 . GLN 65 65 52019 1 . PRO 66 66 52019 1 . VAL 67 67 52019 1 . ARG 68 68 52019 1 . ARG 69 69 52019 1 . LEU 70 70 52019 1 . VAL 71 71 52019 1 . GLY 72 72 52019 1 . GLN 73 73 52019 1 . LEU 74 74 52019 1 . ASP 75 75 52019 1 . HIS 76 76 52019 1 . ARG 77 77 52019 1 . TYR 78 78 52019 1 . ARG 79 79 52019 1 . LEU 80 80 52019 1 . GLN 81 81 52019 1 . HIS 82 82 52019 1 . LEU 83 83 52019 1 . LEU 84 84 52019 1 . SER 85 85 52019 1 . PRO 86 86 52019 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 52019 _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 . 146786 organism . 'Thermosynechococcus elongatus vestitus' 'Thermosynechococcus vestitus' . . Bacteria . Thermosynechococcus vestitus . . . . . . . . . . . KaiB-4 . 52019 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 52019 _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) . . plasmid . . pETM-41 . . . 52019 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52019 _Sample.ID 1 _Sample.Name '13C 15N KaiB-TV-4' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 KaiB-TV-4 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 52019 1 2 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 52019 1 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52019 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52019 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 52019 _Sample_condition_list.ID 1 _Sample_condition_list.Name KaiB-TV-4 _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' 50 . mM 52019 1 pH 6.5 . pH 52019 1 pressure 1 . atm 52019 1 temperature 308 . K 52019 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52019 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52019 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52019 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52019 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52019 _Software.ID 3 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52019 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52019 _Software.ID 4 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52019 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52019 _Software.ID 5 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52019 5 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 52019 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 750-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52019 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance NEO 800-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52019 _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 . . . . . . . . . . . . . . . . . 52019 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 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 52019 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _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 na na . . . . ppm 0.0001 na direct 1 . . . . . 52019 1 H 1 water protons . . . . ppm 0.0001 internal direct 1 . . . . . 52019 1 N 15 na na . . . . ppm 0.0001 na direct 1 . . . . . 52019 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 52019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'backbone assignment of KaiB-RS-3m' _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 CBCA(CO)NH' . . . 52019 1 3 '3D HNCO' . . . 52019 1 4 '3D HNCA' . . . 52019 1 5 '3D HNCACB' . . . 52019 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 3 $software_3 . . 52019 1 4 $software_4 . . 52019 1 5 $software_5 . . 52019 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 2 2 TYR H H 1 7.969 0 . . . . . . . 2 Y H . 52019 1 2 . 1 . 1 2 2 TYR N N 15 121.065 0 . . . . . . . 2 Y N . 52019 1 3 . 1 . 1 3 3 VAL H H 1 8.838 0 . . . . . . . 3 V H . 52019 1 4 . 1 . 1 3 3 VAL CA C 13 61.825 0 . . . . . . . 3 V CA . 52019 1 5 . 1 . 1 3 3 VAL CB C 13 34.742 0 . . . . . . . 3 V CB . 52019 1 6 . 1 . 1 3 3 VAL N N 15 121.451 0 . . . . . . . 3 V N . 52019 1 7 . 1 . 1 4 4 PHE CA C 13 55.737 0 . . . . . . . 4 F CA . 52019 1 8 . 1 . 1 4 4 PHE CB C 13 38.437 0 . . . . . . . 4 F CB . 52019 1 9 . 1 . 1 5 5 ARG CA C 13 55.294 0 . . . . . . . 5 R CA . 52019 1 10 . 1 . 1 5 5 ARG CB C 13 35.427 0 . . . . . . . 5 R CB . 52019 1 11 . 1 . 1 6 6 LEU H H 1 9.01 0 . . . . . . . 6 L H . 52019 1 12 . 1 . 1 6 6 LEU CA C 13 53.128 0 . . . . . . . 6 L CA . 52019 1 13 . 1 . 1 6 6 LEU CB C 13 44.668 0 . . . . . . . 6 L CB . 52019 1 14 . 1 . 1 6 6 LEU N N 15 126.21 0 . . . . . . . 6 L N . 52019 1 15 . 1 . 1 7 7 TYR H H 1 9.504 0 . . . . . . . 7 Y H . 52019 1 16 . 1 . 1 7 7 TYR CA C 13 57.614 0 . . . . . . . 7 Y CA . 52019 1 17 . 1 . 1 7 7 TYR CB C 13 40.218 0 . . . . . . . 7 Y CB . 52019 1 18 . 1 . 1 7 7 TYR N N 15 126.756 0 . . . . . . . 7 Y N . 52019 1 19 . 1 . 1 8 8 VAL H H 1 8.808 0 . . . . . . . 8 V H . 52019 1 20 . 1 . 1 8 8 VAL CA C 13 58.645 0 . . . . . . . 8 V CA . 52019 1 21 . 1 . 1 8 8 VAL CB C 13 36.097 0 . . . . . . . 8 V CB . 52019 1 22 . 1 . 1 8 8 VAL N N 15 114.155 0 . . . . . . . 8 V N . 52019 1 23 . 1 . 1 9 9 ARG H H 1 8.744 0 . . . . . . . 9 R H . 52019 1 24 . 1 . 1 9 9 ARG CA C 13 55.706 0 . . . . . . . 9 R CA . 52019 1 25 . 1 . 1 9 9 ARG CB C 13 31.066 0 . . . . . . . 9 R CB . 52019 1 26 . 1 . 1 9 9 ARG N N 15 122.151 0 . . . . . . . 9 R N . 52019 1 27 . 1 . 1 10 10 GLY H H 1 8.217 0 . . . . . . . 10 G H . 52019 1 28 . 1 . 1 10 10 GLY CA C 13 45.492 0 . . . . . . . 10 G CA . 52019 1 29 . 1 . 1 10 10 GLY N N 15 114.104 0 . . . . . . . 10 G N . 52019 1 30 . 1 . 1 11 11 GLU H H 1 8.425 0 . . . . . . . 11 E H . 52019 1 31 . 1 . 1 11 11 GLU CA C 13 56.475 0 . . . . . . . 11 E CA . 52019 1 32 . 1 . 1 11 11 GLU N N 15 119.686 0 . . . . . . . 11 E N . 52019 1 33 . 1 . 1 12 12 THR H H 1 7.685 0 . . . . . . . 12 T H . 52019 1 34 . 1 . 1 12 12 THR CA C 13 61.561 0 . . . . . . . 12 T CA . 52019 1 35 . 1 . 1 12 12 THR N N 15 112.841 0 . . . . . . . 12 T N . 52019 1 36 . 1 . 1 13 13 HIS H H 1 7.955 0 . . . . . . . 13 H H . 52019 1 37 . 1 . 1 13 13 HIS CA C 13 54.98 0 . . . . . . . 13 H CA . 52019 1 38 . 1 . 1 13 13 HIS N N 15 117.872 0 . . . . . . . 13 H N . 52019 1 39 . 1 . 1 14 14 ALA H H 1 8.288 0 . . . . . . . 14 A H . 52019 1 40 . 1 . 1 14 14 ALA CA C 13 53.712 0 . . . . . . . 14 A CA . 52019 1 41 . 1 . 1 14 14 ALA N N 15 121.447 0 . . . . . . . 14 A N . 52019 1 42 . 1 . 1 15 15 ALA H H 1 7.816 0 . . . . . . . 15 A H . 52019 1 43 . 1 . 1 15 15 ALA CA C 13 54.536 0 . . . . . . . 15 A CA . 52019 1 44 . 1 . 1 15 15 ALA CB C 13 18.59 0 . . . . . . . 15 A CB . 52019 1 45 . 1 . 1 15 15 ALA N N 15 121.137 0 . . . . . . . 15 A N . 52019 1 46 . 1 . 1 16 16 GLU H H 1 7.824 0 . . . . . . . 16 E H . 52019 1 47 . 1 . 1 16 16 GLU CA C 13 59.377 0 . . . . . . . 16 E CA . 52019 1 48 . 1 . 1 16 16 GLU CB C 13 29.62 0 . . . . . . . 16 E CB . 52019 1 49 . 1 . 1 16 16 GLU N N 15 118.548 0 . . . . . . . 16 E N . 52019 1 50 . 1 . 1 17 17 VAL H H 1 7.868 0 . . . . . . . 17 V H . 52019 1 51 . 1 . 1 17 17 VAL CA C 13 65.489 0 . . . . . . . 17 V CA . 52019 1 52 . 1 . 1 17 17 VAL CB C 13 32.133 0 . . . . . . . 17 V CB . 52019 1 53 . 1 . 1 17 17 VAL N N 15 119.716 0 . . . . . . . 17 V N . 52019 1 54 . 1 . 1 18 18 ALA H H 1 7.815 0 . . . . . . . 18 A H . 52019 1 55 . 1 . 1 18 18 ALA CA C 13 54.548 0 . . . . . . . 18 A CA . 52019 1 56 . 1 . 1 18 18 ALA CB C 13 17.936 0 . . . . . . . 18 A CB . 52019 1 57 . 1 . 1 18 18 ALA N N 15 122.679 0 . . . . . . . 18 A N . 52019 1 58 . 1 . 1 19 19 LEU H H 1 8.046 0 . . . . . . . 19 L H . 52019 1 59 . 1 . 1 19 19 LEU CA C 13 57.921 0 . . . . . . . 19 L CA . 52019 1 60 . 1 . 1 19 19 LEU CB C 13 42.132 0 . . . . . . . 19 L CB . 52019 1 61 . 1 . 1 19 19 LEU N N 15 118.992 0 . . . . . . . 19 L N . 52019 1 62 . 1 . 1 20 20 LYS H H 1 7.798 0 . . . . . . . 20 K H . 52019 1 63 . 1 . 1 20 20 LYS CA C 13 59.77 0 . . . . . . . 20 K CA . 52019 1 64 . 1 . 1 20 20 LYS N N 15 119.619 0 . . . . . . . 20 K N . 52019 1 65 . 1 . 1 21 21 ASN H H 1 8.152 0 . . . . . . . 21 N H . 52019 1 66 . 1 . 1 21 21 ASN CA C 13 55.924 0 . . . . . . . 21 N CA . 52019 1 67 . 1 . 1 21 21 ASN CB C 13 38.055 0 . . . . . . . 21 N CB . 52019 1 68 . 1 . 1 21 21 ASN N N 15 116.959 0 . . . . . . . 21 N N . 52019 1 69 . 1 . 1 22 22 LEU H H 1 8.194 0 . . . . . . . 22 L H . 52019 1 70 . 1 . 1 22 22 LEU CA C 13 55.885 0 . . . . . . . 22 L CA . 52019 1 71 . 1 . 1 22 22 LEU CB C 13 41.567 0 . . . . . . . 22 L CB . 52019 1 72 . 1 . 1 22 22 LEU N N 15 121.239 0 . . . . . . . 22 L N . 52019 1 73 . 1 . 1 23 23 HIS H H 1 8.487 0 . . . . . . . 23 H H . 52019 1 74 . 1 . 1 23 23 HIS CA C 13 54.946 0 . . . . . . . 23 H CA . 52019 1 75 . 1 . 1 23 23 HIS CB C 13 30.265 0 . . . . . . . 23 H CB . 52019 1 76 . 1 . 1 23 23 HIS N N 15 118.293 0 . . . . . . . 23 H N . 52019 1 77 . 1 . 1 24 24 ASP H H 1 8.148 0 . . . . . . . 24 D H . 52019 1 78 . 1 . 1 24 24 ASP CA C 13 57.761 0 . . . . . . . 24 D CA . 52019 1 79 . 1 . 1 24 24 ASP CB C 13 40.287 0 . . . . . . . 24 D CB . 52019 1 80 . 1 . 1 24 24 ASP N N 15 120.277 0 . . . . . . . 24 D N . 52019 1 81 . 1 . 1 25 25 LEU H H 1 7.772 0 . . . . . . . 25 L H . 52019 1 82 . 1 . 1 25 25 LEU CA C 13 56.966 0 . . . . . . . 25 L CA . 52019 1 83 . 1 . 1 25 25 LEU N N 15 118.72 0 . . . . . . . 25 L N . 52019 1 84 . 1 . 1 26 26 LEU H H 1 8.82 0 . . . . . . . 26 L H . 52019 1 85 . 1 . 1 26 26 LEU CA C 13 58.243 0 . . . . . . . 26 L CA . 52019 1 86 . 1 . 1 26 26 LEU CB C 13 40.63 0 . . . . . . . 26 L CB . 52019 1 87 . 1 . 1 26 26 LEU N N 15 119.605 0 . . . . . . . 26 L N . 52019 1 88 . 1 . 1 27 27 SER H H 1 8.388 0 . . . . . . . 27 S H . 52019 1 89 . 1 . 1 27 27 SER CA C 13 61.681 0 . . . . . . . 27 S CA . 52019 1 90 . 1 . 1 27 27 SER CB C 13 63.256 0 . . . . . . . 27 S CB . 52019 1 91 . 1 . 1 27 27 SER N N 15 112.135 0 . . . . . . . 27 S N . 52019 1 92 . 1 . 1 28 28 SER H H 1 7.396 0 . . . . . . . 28 S H . 52019 1 93 . 1 . 1 28 28 SER CA C 13 59.992 0 . . . . . . . 28 S CA . 52019 1 94 . 1 . 1 28 28 SER N N 15 113.967 0 . . . . . . . 28 S N . 52019 1 95 . 1 . 1 29 29 ALA H H 1 7.758 0 . . . . . . . 29 A H . 52019 1 96 . 1 . 1 29 29 ALA CA C 13 53.559 0 . . . . . . . 29 A CA . 52019 1 97 . 1 . 1 29 29 ALA CB C 13 20.607 0 . . . . . . . 29 A CB . 52019 1 98 . 1 . 1 29 29 ALA N N 15 122.446 0 . . . . . . . 29 A N . 52019 1 99 . 1 . 1 30 30 LEU H H 1 8.06 0 . . . . . . . 30 L H . 52019 1 100 . 1 . 1 30 30 LEU CA C 13 54.99 0 . . . . . . . 30 L CA . 52019 1 101 . 1 . 1 30 30 LEU CB C 13 42.358 0 . . . . . . . 30 L CB . 52019 1 102 . 1 . 1 30 30 LEU N N 15 117.442 0 . . . . . . . 30 L N . 52019 1 103 . 1 . 1 31 31 LYS H H 1 8.037 0 . . . . . . . 31 K H . 52019 1 104 . 1 . 1 31 31 LYS CA C 13 62.509 0 . . . . . . . 31 K CA . 52019 1 105 . 1 . 1 31 31 LYS N N 15 120.672 0 . . . . . . . 31 K N . 52019 1 106 . 1 . 1 32 32 VAL H H 1 8.144 0 . . . . . . . 32 V H . 52019 1 107 . 1 . 1 32 32 VAL N N 15 120.617 0 . . . . . . . 32 V N . 52019 1 108 . 1 . 1 34 34 TYR H H 1 7.785 0 . . . . . . . 34 Y H . 52019 1 109 . 1 . 1 34 34 TYR CA C 13 55.474 0 . . . . . . . 34 Y CA . 52019 1 110 . 1 . 1 34 34 TYR CB C 13 42.79 0 . . . . . . . 34 Y CB . 52019 1 111 . 1 . 1 34 34 TYR N N 15 115.02 0 . . . . . . . 34 Y N . 52019 1 112 . 1 . 1 35 35 THR H H 1 8.683 0 . . . . . . . 35 T H . 52019 1 113 . 1 . 1 35 35 THR CA C 13 60.731 0 . . . . . . . 35 T CA . 52019 1 114 . 1 . 1 35 35 THR CB C 13 71.453 0 . . . . . . . 35 T CB . 52019 1 115 . 1 . 1 35 35 THR N N 15 114.687 0 . . . . . . . 35 T N . 52019 1 116 . 1 . 1 36 36 LEU H H 1 8.899 0 . . . . . . . 36 L H . 52019 1 117 . 1 . 1 36 36 LEU CB C 13 45.334 0 . . . . . . . 36 L CB . 52019 1 118 . 1 . 1 36 36 LEU N N 15 128.387 0 . . . . . . . 36 L N . 52019 1 119 . 1 . 1 37 37 LYS H H 1 8.208 0 . . . . . . . 37 K H . 52019 1 120 . 1 . 1 37 37 LYS CA C 13 54.294 0 . . . . . . . 37 K CA . 52019 1 121 . 1 . 1 37 37 LYS CB C 13 35.154 0 . . . . . . . 37 K CB . 52019 1 122 . 1 . 1 37 37 LYS N N 15 127.587 0 . . . . . . . 37 K N . 52019 1 123 . 1 . 1 38 38 VAL H H 1 8.702 0 . . . . . . . 38 V H . 52019 1 124 . 1 . 1 38 38 VAL CA C 13 61.917 0 . . . . . . . 38 V CA . 52019 1 125 . 1 . 1 38 38 VAL CB C 13 32.508 0 . . . . . . . 38 V CB . 52019 1 126 . 1 . 1 38 38 VAL N N 15 126.384 0 . . . . . . . 38 V N . 52019 1 127 . 1 . 1 39 39 VAL H H 1 9.286 0 . . . . . . . 39 V H . 52019 1 128 . 1 . 1 39 39 VAL CA C 13 61.272 0 . . . . . . . 39 V CA . 52019 1 129 . 1 . 1 39 39 VAL CB C 13 34.055 0 . . . . . . . 39 V CB . 52019 1 130 . 1 . 1 39 39 VAL N N 15 130.522 0 . . . . . . . 39 V N . 52019 1 131 . 1 . 1 40 40 ASP H H 1 8.761 0 . . . . . . . 40 D H . 52019 1 132 . 1 . 1 40 40 ASP CA C 13 51.861 0 . . . . . . . 40 D CA . 52019 1 133 . 1 . 1 40 40 ASP CB C 13 41.249 0 . . . . . . . 40 D CB . 52019 1 134 . 1 . 1 40 40 ASP N N 15 126.965 0 . . . . . . . 40 D N . 52019 1 135 . 1 . 1 41 41 VAL H H 1 9.262 0 . . . . . . . 41 V H . 52019 1 136 . 1 . 1 41 41 VAL CA C 13 64.827 0 . . . . . . . 41 V CA . 52019 1 137 . 1 . 1 41 41 VAL N N 15 123.1 0 . . . . . . . 41 V N . 52019 1 138 . 1 . 1 42 42 THR H H 1 8.781 0 . . . . . . . 42 T H . 52019 1 139 . 1 . 1 42 42 THR CA C 13 64.036 0 . . . . . . . 42 T CA . 52019 1 140 . 1 . 1 42 42 THR CB C 13 68.819 0 . . . . . . . 42 T CB . 52019 1 141 . 1 . 1 42 42 THR N N 15 112.171 0 . . . . . . . 42 T N . 52019 1 142 . 1 . 1 43 43 LYS H H 1 7.359 0 . . . . . . . 43 K H . 52019 1 143 . 1 . 1 43 43 LYS CA C 13 56.726 0 . . . . . . . 43 K CA . 52019 1 144 . 1 . 1 43 43 LYS CB C 13 34.525 0 . . . . . . . 43 K CB . 52019 1 145 . 1 . 1 43 43 LYS N N 15 120.517 0 . . . . . . . 43 K N . 52019 1 146 . 1 . 1 44 44 GLN H H 1 7.85 0 . . . . . . . 44 Q H . 52019 1 147 . 1 . 1 44 44 GLN CA C 13 53.586 0 . . . . . . . 44 Q CA . 52019 1 148 . 1 . 1 44 44 GLN CB C 13 29.984 0 . . . . . . . 44 Q CB . 52019 1 149 . 1 . 1 44 44 GLN N N 15 115.844 0 . . . . . . . 44 Q N . 52019 1 150 . 1 . 1 45 45 PRO CA C 13 65.195 0 . . . . . . . 45 P CA . 52019 1 151 . 1 . 1 46 46 ASP H H 1 8.848 0 . . . . . . . 46 D H . 52019 1 152 . 1 . 1 46 46 ASP CA C 13 56.355 0 . . . . . . . 46 D CA . 52019 1 153 . 1 . 1 46 46 ASP CB C 13 39.333 0 . . . . . . . 46 D CB . 52019 1 154 . 1 . 1 46 46 ASP N N 15 118.009 0 . . . . . . . 46 D N . 52019 1 155 . 1 . 1 47 47 LEU H H 1 7.376 0 . . . . . . . 47 L H . 52019 1 156 . 1 . 1 47 47 LEU CA C 13 57.627 0 . . . . . . . 47 L CA . 52019 1 157 . 1 . 1 47 47 LEU N N 15 122.421 0 . . . . . . . 47 L N . 52019 1 158 . 1 . 1 48 48 ALA H H 1 7.203 0 . . . . . . . 48 A H . 52019 1 159 . 1 . 1 48 48 ALA CA C 13 54.838 0 . . . . . . . 48 A CA . 52019 1 160 . 1 . 1 48 48 ALA N N 15 119.131 0 . . . . . . . 48 A N . 52019 1 161 . 1 . 1 49 49 GLU H H 1 7.904 0 . . . . . . . 49 E H . 52019 1 162 . 1 . 1 49 49 GLU CB C 13 29.482 0 . . . . . . . 49 E CB . 52019 1 163 . 1 . 1 49 49 GLU N N 15 117.26 0 . . . . . . . 49 E N . 52019 1 164 . 1 . 1 50 50 LYS H H 1 7.779 0 . . . . . . . 50 K H . 52019 1 165 . 1 . 1 50 50 LYS CA C 13 59.339 0 . . . . . . . 50 K CA . 52019 1 166 . 1 . 1 50 50 LYS N N 15 121.538 0 . . . . . . . 50 K N . 52019 1 167 . 1 . 1 51 51 ASP H H 1 7.66 0 . . . . . . . 51 D H . 52019 1 168 . 1 . 1 51 51 ASP CA C 13 54.373 0 . . . . . . . 51 D CA . 52019 1 169 . 1 . 1 51 51 ASP CB C 13 40.498 0 . . . . . . . 51 D CB . 52019 1 170 . 1 . 1 51 51 ASP N N 15 117.082 0 . . . . . . . 51 D N . 52019 1 171 . 1 . 1 52 52 GLN H H 1 7.774 0 . . . . . . . 52 Q H . 52019 1 172 . 1 . 1 52 52 GLN CA C 13 56.496 0 . . . . . . . 52 Q CA . 52019 1 173 . 1 . 1 52 52 GLN CB C 13 26.006 0 . . . . . . . 52 Q CB . 52019 1 174 . 1 . 1 52 52 GLN N N 15 116.496 0 . . . . . . . 52 Q N . 52019 1 175 . 1 . 1 53 53 VAL H H 1 8.004 0 . . . . . . . 53 V H . 52019 1 176 . 1 . 1 53 53 VAL CA C 13 63.27 0 . . . . . . . 53 V CA . 52019 1 177 . 1 . 1 53 53 VAL CB C 13 31.742 0 . . . . . . . 53 V CB . 52019 1 178 . 1 . 1 53 53 VAL N N 15 119.927 0 . . . . . . . 53 V N . 52019 1 179 . 1 . 1 54 54 GLN H H 1 8.524 0 . . . . . . . 54 Q H . 52019 1 180 . 1 . 1 54 54 GLN CA C 13 55.778 0 . . . . . . . 54 Q CA . 52019 1 181 . 1 . 1 54 54 GLN CB C 13 30.695 0 . . . . . . . 54 Q CB . 52019 1 182 . 1 . 1 54 54 GLN N N 15 126.812 0 . . . . . . . 54 Q N . 52019 1 183 . 1 . 1 55 55 ALA H H 1 7.761 0 . . . . . . . 55 A H . 52019 1 184 . 1 . 1 55 55 ALA CA C 13 51.397 0 . . . . . . . 55 A CA . 52019 1 185 . 1 . 1 55 55 ALA CB C 13 21.535 0 . . . . . . . 55 A CB . 52019 1 186 . 1 . 1 55 55 ALA N N 15 122.337 0 . . . . . . . 55 A N . 52019 1 187 . 1 . 1 56 56 THR H H 1 8.243 0 . . . . . . . 56 T H . 52019 1 188 . 1 . 1 56 56 THR CA C 13 57.892 0 . . . . . . . 56 T CA . 52019 1 189 . 1 . 1 56 56 THR N N 15 108.882 0 . . . . . . . 56 T N . 52019 1 190 . 1 . 1 57 57 PRO CA C 13 62.267 0 . . . . . . . 57 P CA . 52019 1 191 . 1 . 1 58 58 THR H H 1 8.445 0 . . . . . . . 58 T H . 52019 1 192 . 1 . 1 58 58 THR CA C 13 62.802 0 . . . . . . . 58 T CA . 52019 1 193 . 1 . 1 58 58 THR CB C 13 73.147 0 . . . . . . . 58 T CB . 52019 1 194 . 1 . 1 58 58 THR N N 15 117.361 0 . . . . . . . 58 T N . 52019 1 195 . 1 . 1 59 59 LEU H H 1 9.335 0 . . . . . . . 59 L H . 52019 1 196 . 1 . 1 59 59 LEU CA C 13 53.434 0 . . . . . . . 59 L CA . 52019 1 197 . 1 . 1 59 59 LEU CB C 13 45.591 0 . . . . . . . 59 L CB . 52019 1 198 . 1 . 1 59 59 LEU N N 15 130.636 0 . . . . . . . 59 L N . 52019 1 199 . 1 . 1 60 60 VAL H H 1 9.779 0 . . . . . . . 60 V H . 52019 1 200 . 1 . 1 60 60 VAL CA C 13 61.025 0 . . . . . . . 60 V CA . 52019 1 201 . 1 . 1 60 60 VAL CB C 13 35.4 0 . . . . . . . 60 V CB . 52019 1 202 . 1 . 1 60 60 VAL N N 15 126.617 0 . . . . . . . 60 V N . 52019 1 203 . 1 . 1 61 61 ARG H H 1 9.467 0 . . . . . . . 61 R H . 52019 1 204 . 1 . 1 61 61 ARG CA C 13 55.794 0 . . . . . . . 61 R CA . 52019 1 205 . 1 . 1 61 61 ARG N N 15 128.096 0 . . . . . . . 61 R N . 52019 1 206 . 1 . 1 62 62 VAL H H 1 8.466 0 . . . . . . . 62 V H . 52019 1 207 . 1 . 1 62 62 VAL CA C 13 63.097 0 . . . . . . . 62 V CA . 52019 1 208 . 1 . 1 62 62 VAL CB C 13 32.731 0 . . . . . . . 62 V CB . 52019 1 209 . 1 . 1 62 62 VAL N N 15 125.046 0 . . . . . . . 62 V N . 52019 1 210 . 1 . 1 63 63 TYR H H 1 7.463 0 . . . . . . . 63 Y H . 52019 1 211 . 1 . 1 63 63 TYR CA C 13 56.147 0 . . . . . . . 63 Y CA . 52019 1 212 . 1 . 1 63 63 TYR N N 15 117.552 0 . . . . . . . 63 Y N . 52019 1 213 . 1 . 1 67 67 VAL H H 1 8.307 0 . . . . . . . 67 V H . 52019 1 214 . 1 . 1 67 67 VAL CA C 13 63.38 0 . . . . . . . 67 V CA . 52019 1 215 . 1 . 1 67 67 VAL CB C 13 31.915 0 . . . . . . . 67 V CB . 52019 1 216 . 1 . 1 67 67 VAL N N 15 121.59 0 . . . . . . . 67 V N . 52019 1 217 . 1 . 1 68 68 ARG H H 1 7.706 0 . . . . . . . 68 R H . 52019 1 218 . 1 . 1 68 68 ARG CA C 13 54.161 0 . . . . . . . 68 R CA . 52019 1 219 . 1 . 1 68 68 ARG CB C 13 36.009 0 . . . . . . . 68 R CB . 52019 1 220 . 1 . 1 68 68 ARG N N 15 125.027 0 . . . . . . . 68 R N . 52019 1 221 . 1 . 1 69 69 ARG H H 1 8.885 0 . . . . . . . 69 R H . 52019 1 222 . 1 . 1 69 69 ARG CA C 13 54.581 0 . . . . . . . 69 R CA . 52019 1 223 . 1 . 1 69 69 ARG CB C 13 34.16 0 . . . . . . . 69 R CB . 52019 1 224 . 1 . 1 69 69 ARG N N 15 119.36 0 . . . . . . . 69 R N . 52019 1 225 . 1 . 1 70 70 LEU H H 1 9.163 0 . . . . . . . 70 L H . 52019 1 226 . 1 . 1 70 70 LEU CB C 13 46.405 0 . . . . . . . 70 L CB . 52019 1 227 . 1 . 1 70 70 LEU N N 15 123.49 0 . . . . . . . 70 L N . 52019 1 228 . 1 . 1 71 71 VAL H H 1 8.7 0 . . . . . . . 71 V H . 52019 1 229 . 1 . 1 71 71 VAL CA C 13 61.726 0 . . . . . . . 71 V CA . 52019 1 230 . 1 . 1 71 71 VAL CB C 13 33.267 0 . . . . . . . 71 V CB . 52019 1 231 . 1 . 1 71 71 VAL N N 15 126.273 0 . . . . . . . 71 V N . 52019 1 232 . 1 . 1 72 72 GLY H H 1 8.495 0 . . . . . . . 72 G H . 52019 1 233 . 1 . 1 72 72 GLY CA C 13 45.06 0 . . . . . . . 72 G CA . 52019 1 234 . 1 . 1 72 72 GLY N N 15 114.401 0 . . . . . . . 72 G N . 52019 1 235 . 1 . 1 73 73 GLN H H 1 8.23 0 . . . . . . . 73 Q H . 52019 1 236 . 1 . 1 73 73 GLN CA C 13 56.218 0 . . . . . . . 73 Q CA . 52019 1 237 . 1 . 1 73 73 GLN CB C 13 28.456 0 . . . . . . . 73 Q CB . 52019 1 238 . 1 . 1 73 73 GLN N N 15 118.974 0 . . . . . . . 73 Q N . 52019 1 239 . 1 . 1 74 74 LEU H H 1 7.499 0 . . . . . . . 74 L H . 52019 1 240 . 1 . 1 74 74 LEU CA C 13 55.133 0 . . . . . . . 74 L CA . 52019 1 241 . 1 . 1 74 74 LEU CB C 13 41.453 0 . . . . . . . 74 L CB . 52019 1 242 . 1 . 1 74 74 LEU N N 15 116.538 0 . . . . . . . 74 L N . 52019 1 243 . 1 . 1 75 75 ASP H H 1 7.556 0 . . . . . . . 75 D H . 52019 1 244 . 1 . 1 75 75 ASP N N 15 117.325 0 . . . . . . . 75 D N . 52019 1 245 . 1 . 1 76 76 HIS H H 1 7.951 0 . . . . . . . 76 H H . 52019 1 246 . 1 . 1 76 76 HIS CA C 13 58.479 0 . . . . . . . 76 H CA . 52019 1 247 . 1 . 1 76 76 HIS N N 15 119.234 0 . . . . . . . 76 H N . 52019 1 248 . 1 . 1 77 77 ARG H H 1 8.145 0 . . . . . . . 77 R H . 52019 1 249 . 1 . 1 77 77 ARG CA C 13 54.311 0 . . . . . . . 77 R CA . 52019 1 250 . 1 . 1 77 77 ARG N N 15 120.861 0 . . . . . . . 77 R N . 52019 1 251 . 1 . 1 78 78 TYR H H 1 8.414 0 . . . . . . . 78 Y H . 52019 1 252 . 1 . 1 78 78 TYR CA C 13 59.983 0 . . . . . . . 78 Y CA . 52019 1 253 . 1 . 1 78 78 TYR CB C 13 37.701 0 . . . . . . . 78 Y CB . 52019 1 254 . 1 . 1 78 78 TYR N N 15 118.02 0 . . . . . . . 78 Y N . 52019 1 255 . 1 . 1 79 79 ARG H H 1 7.826 0 . . . . . . . 79 R H . 52019 1 256 . 1 . 1 79 79 ARG CA C 13 60.007 0 . . . . . . . 79 R CA . 52019 1 257 . 1 . 1 79 79 ARG N N 15 120.489 0 . . . . . . . 79 R N . 52019 1 258 . 1 . 1 80 80 LEU H H 1 8.185 0 . . . . . . . 80 L H . 52019 1 259 . 1 . 1 80 80 LEU CA C 13 54.642 0 . . . . . . . 80 L CA . 52019 1 260 . 1 . 1 80 80 LEU CB C 13 41.21 0 . . . . . . . 80 L CB . 52019 1 261 . 1 . 1 80 80 LEU N N 15 120.43 0 . . . . . . . 80 L N . 52019 1 262 . 1 . 1 81 81 GLN H H 1 8.111 0 . . . . . . . 81 Q H . 52019 1 263 . 1 . 1 81 81 GLN CA C 13 55.893 0 . . . . . . . 81 Q CA . 52019 1 264 . 1 . 1 81 81 GLN CB C 13 29.498 0 . . . . . . . 81 Q CB . 52019 1 265 . 1 . 1 81 81 GLN N N 15 119.975 0 . . . . . . . 81 Q N . 52019 1 266 . 1 . 1 82 82 HIS CB C 13 32.642 0 . . . . . . . 82 H CB . 52019 1 267 . 1 . 1 83 83 LEU H H 1 8.224 0 . . . . . . . 83 L H . 52019 1 268 . 1 . 1 83 83 LEU CA C 13 55.399 0 . . . . . . . 83 L CA . 52019 1 269 . 1 . 1 83 83 LEU CB C 13 41.67 0 . . . . . . . 83 L CB . 52019 1 270 . 1 . 1 83 83 LEU N N 15 122.624 0 . . . . . . . 83 L N . 52019 1 271 . 1 . 1 84 84 LEU H H 1 8.135 0 . . . . . . . 84 L H . 52019 1 272 . 1 . 1 84 84 LEU CA C 13 53.055 0 . . . . . . . 84 L CA . 52019 1 273 . 1 . 1 84 84 LEU N N 15 114.7 0 . . . . . . . 84 L N . 52019 1 274 . 1 . 1 85 85 SER H H 1 7.51 0 . . . . . . . 85 S H . 52019 1 275 . 1 . 1 85 85 SER CA C 13 56.123 0 . . . . . . . 85 S CA . 52019 1 276 . 1 . 1 85 85 SER CB C 13 64.581 0 . . . . . . . 85 S CB . 52019 1 277 . 1 . 1 85 85 SER N N 15 113.881 0 . . . . . . . 85 S N . 52019 1 stop_ save_