data_52018 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52018 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of the ground state and the fold-switched state of KaiB-RS ; _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 . . . . 52018 2 Adedolapo Ojoawo . M. . 0000-0003-3961-8935 52018 3 Renee Otten . . . . 52018 4 Julia Apitz . . . . 52018 5 Warintra Pitsawong . . . . 52018 6 Sergey Ovchinnikov . . . . 52018 7 Lucy Colwell . . . . 52018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 351 52018 '15N chemical shifts' 155 52018 '1H chemical shifts' 155 52018 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 . . 2024-02-06 2023-07-08 update BMRB 'update entry citation' 52018 1 . . 2023-11-28 2023-07-08 original author 'original release' 52018 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52017 'KaiB RS 3m' 52018 BMRB 52019 'KaiB TV' 52018 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52018 _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 . . . . 52018 1 2 Adedolapo Ojoawo . M. . . 52018 1 3 Renee Otten . . . . 52018 1 4 Julia Apitz . . . . 52018 1 5 Warintra Pitsawong . . . . 52018 1 6 M. Homberger . . . . 52018 1 7 Sergey Ovchinnikov . . . . 52018 1 8 Lucy Colwell . . . . 52018 1 9 D. Kern . . . . 52018 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Computational biology and bioinformatics' 52018 1 'NMR spectroscopy' 52018 1 'Protein folding' 52018 1 'Protein structure predictions' 52018 1 'Structural biology' 52018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52018 _Assembly.ID 1 _Assembly.Name KaiB-RS _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 10191 _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 'Wildtype KaiB-RS, ground state' 1 $entity_1 . . yes native yes no . . . 52018 1 2 'Wildtype KaiB-RS, fold-switched state' 1 $entity_1 . . yes native yes no . . . 52018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52018 _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 ; MGRRLVLYVAGQTPKSLAAI SNLRRICEENLPGQYEVEVI DLKQNPRLAKEHSIVAIPTL VRELPVPIRKIIGDLSDKEQ VLVNLKMDME ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residue numbers 1-90 in the NMR data are assigned to the ground state of Wildtype KaiB-RS; Residue numbers 100-190 have the same sequence as 1-90 but are assigned to the fold-switched state of Wildtype KaiB-RS e.g. G,73 is the ground state, and G, 173 is the fold-switched state. ; _Entity.Polymer_author_seq_details ; Residue numbering 1-90 in the NMR data are assigned to the ground state of Wildtype KaiB-RS; Residue numbering 100-190 have the same sequence as 1-90 but are assigned to the fold-switched state of Wildtype KaiB-RS. ; _Entity.Ambiguous_conformational_states yes _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 90 _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 10191 _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_002725098.1 . KaiB . . . . . . . . . . . . . . 52018 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Circadian clock regulation' 52018 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 . 52018 1 2 . GLY . 52018 1 3 . ARG . 52018 1 4 . ARG . 52018 1 5 . LEU . 52018 1 6 . VAL . 52018 1 7 . LEU . 52018 1 8 . TYR . 52018 1 9 . VAL . 52018 1 10 . ALA . 52018 1 11 . GLY . 52018 1 12 . GLN . 52018 1 13 . THR . 52018 1 14 . PRO . 52018 1 15 . LYS . 52018 1 16 . SER . 52018 1 17 . LEU . 52018 1 18 . ALA . 52018 1 19 . ALA . 52018 1 20 . ILE . 52018 1 21 . SER . 52018 1 22 . ASN . 52018 1 23 . LEU . 52018 1 24 . ARG . 52018 1 25 . ARG . 52018 1 26 . ILE . 52018 1 27 . CYS . 52018 1 28 . GLU . 52018 1 29 . GLU . 52018 1 30 . ASN . 52018 1 31 . LEU . 52018 1 32 . PRO . 52018 1 33 . GLY . 52018 1 34 . GLN . 52018 1 35 . TYR . 52018 1 36 . GLU . 52018 1 37 . VAL . 52018 1 38 . GLU . 52018 1 39 . VAL . 52018 1 40 . ILE . 52018 1 41 . ASP . 52018 1 42 . LEU . 52018 1 43 . LYS . 52018 1 44 . GLN . 52018 1 45 . ASN . 52018 1 46 . PRO . 52018 1 47 . ARG . 52018 1 48 . LEU . 52018 1 49 . ALA . 52018 1 50 . LYS . 52018 1 51 . GLU . 52018 1 52 . HIS . 52018 1 53 . SER . 52018 1 54 . ILE . 52018 1 55 . VAL . 52018 1 56 . ALA . 52018 1 57 . ILE . 52018 1 58 . PRO . 52018 1 59 . THR . 52018 1 60 . LEU . 52018 1 61 . VAL . 52018 1 62 . ARG . 52018 1 63 . GLU . 52018 1 64 . LEU . 52018 1 65 . PRO . 52018 1 66 . VAL . 52018 1 67 . PRO . 52018 1 68 . ILE . 52018 1 69 . ARG . 52018 1 70 . LYS . 52018 1 71 . ILE . 52018 1 72 . ILE . 52018 1 73 . GLY . 52018 1 74 . ASP . 52018 1 75 . LEU . 52018 1 76 . SER . 52018 1 77 . ASP . 52018 1 78 . LYS . 52018 1 79 . GLU . 52018 1 80 . GLN . 52018 1 81 . VAL . 52018 1 82 . LEU . 52018 1 83 . VAL . 52018 1 84 . ASN . 52018 1 85 . LEU . 52018 1 86 . LYS . 52018 1 87 . MET . 52018 1 88 . ASP . 52018 1 89 . MET . 52018 1 90 . GLU . 52018 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 52018 1 . GLY 2 2 52018 1 . ARG 3 3 52018 1 . ARG 4 4 52018 1 . LEU 5 5 52018 1 . VAL 6 6 52018 1 . LEU 7 7 52018 1 . TYR 8 8 52018 1 . VAL 9 9 52018 1 . ALA 10 10 52018 1 . GLY 11 11 52018 1 . GLN 12 12 52018 1 . THR 13 13 52018 1 . PRO 14 14 52018 1 . LYS 15 15 52018 1 . SER 16 16 52018 1 . LEU 17 17 52018 1 . ALA 18 18 52018 1 . ALA 19 19 52018 1 . ILE 20 20 52018 1 . SER 21 21 52018 1 . ASN 22 22 52018 1 . LEU 23 23 52018 1 . ARG 24 24 52018 1 . ARG 25 25 52018 1 . ILE 26 26 52018 1 . CYS 27 27 52018 1 . GLU 28 28 52018 1 . GLU 29 29 52018 1 . ASN 30 30 52018 1 . LEU 31 31 52018 1 . PRO 32 32 52018 1 . GLY 33 33 52018 1 . GLN 34 34 52018 1 . TYR 35 35 52018 1 . GLU 36 36 52018 1 . VAL 37 37 52018 1 . GLU 38 38 52018 1 . VAL 39 39 52018 1 . ILE 40 40 52018 1 . ASP 41 41 52018 1 . LEU 42 42 52018 1 . LYS 43 43 52018 1 . GLN 44 44 52018 1 . ASN 45 45 52018 1 . PRO 46 46 52018 1 . ARG 47 47 52018 1 . LEU 48 48 52018 1 . ALA 49 49 52018 1 . LYS 50 50 52018 1 . GLU 51 51 52018 1 . HIS 52 52 52018 1 . SER 53 53 52018 1 . ILE 54 54 52018 1 . VAL 55 55 52018 1 . ALA 56 56 52018 1 . ILE 57 57 52018 1 . PRO 58 58 52018 1 . THR 59 59 52018 1 . LEU 60 60 52018 1 . VAL 61 61 52018 1 . ARG 62 62 52018 1 . GLU 63 63 52018 1 . LEU 64 64 52018 1 . PRO 65 65 52018 1 . VAL 66 66 52018 1 . PRO 67 67 52018 1 . ILE 68 68 52018 1 . ARG 69 69 52018 1 . LYS 70 70 52018 1 . ILE 71 71 52018 1 . ILE 72 72 52018 1 . GLY 73 73 52018 1 . ASP 74 74 52018 1 . LEU 75 75 52018 1 . SER 76 76 52018 1 . ASP 77 77 52018 1 . LYS 78 78 52018 1 . GLU 79 79 52018 1 . GLN 80 80 52018 1 . VAL 81 81 52018 1 . LEU 82 82 52018 1 . VAL 83 83 52018 1 . ASN 84 84 52018 1 . LEU 85 85 52018 1 . LYS 86 86 52018 1 . MET 87 87 52018 1 . ASP 88 88 52018 1 . MET 89 89 52018 1 . GLU 90 90 52018 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 52018 _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 . 1063 organism . 'Rhodobacter sphaeroides' 'Rhodobacter sphaeroides' . . Bacteria . Cereibacter sphaeroides . . . . . . . . . . . KaiB . 52018 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 52018 _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 . . . 52018 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52018 _Sample.ID 1 _Sample.Name '13C 15N KaiB-RS wildtype' _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 'Wildtype KaiB-RS' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.8 . . mM . . . . 52018 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 52018 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'wildtype KaiB-RS' _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 52018 1 pH 6.5 . pH 52018 1 pressure 1 . atm 52018 1 temperature 293 . K 52018 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52018 _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 . 52018 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52018 _Software.ID 2 _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' . 52018 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52018 _Software.ID 3 _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' . 52018 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian VNMRS DD 600-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52018 _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 . . . . . . . . . . . . . . . . . 52018 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52018 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52018 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52018 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52018 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 52018 _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 internal direct 1 . . . . . 52018 1 H 1 water protons . . . . ppm 0.0001 internal direct 1 . . . . . 52018 1 N 15 na na . . . . ppm 0.0001 internal direct 1 . . . . . 52018 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 52018 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'wildtype KaiB-RS backbone resonance assignment' _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 HNCA' . . . 52018 1 3 '3D CBCA(CO)NH' . . . 52018 1 4 '3D HNCO' . . . 52018 1 5 '3D HNCACB' . . . 52018 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 . . 52018 1 2 $software_2 . . 52018 1 3 $software_3 . . 52018 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 1 1 MET H H 1 8.444 0 . . . . . . . 1 M H . 52018 1 2 . 1 . 1 1 1 MET CA C 13 54.93 0 . . . . . . . 1 M CA . 52018 1 3 . 1 . 1 1 1 MET CB C 13 33.18 0 . . . . . . . 1 M CB . 52018 1 4 . 1 . 1 1 1 MET N N 15 118.8 0 . . . . . . . 1 M N . 52018 1 5 . 1 . 1 2 2 GLY H H 1 8.22 0 . . . . . . . 2 G H . 52018 1 6 . 1 . 1 2 2 GLY CA C 13 45.22 0 . . . . . . . 2 G CA . 52018 1 7 . 1 . 1 2 2 GLY N N 15 109.3 0 . . . . . . . 2 G N . 52018 1 8 . 1 . 1 3 3 ARG H H 1 7.886 0 . . . . . . . 3 R H . 52018 1 9 . 1 . 1 3 3 ARG CA C 13 55.69 0 . . . . . . . 3 R CA . 52018 1 10 . 1 . 1 3 3 ARG CB C 13 32.15 0 . . . . . . . 3 R CB . 52018 1 11 . 1 . 1 3 3 ARG N N 15 120.4 0 . . . . . . . 3 R N . 52018 1 12 . 1 . 1 4 4 ARG H H 1 8.726 0 . . . . . . . 4 R H . 52018 1 13 . 1 . 1 4 4 ARG CA C 13 56.1 0 . . . . . . . 4 R CA . 52018 1 14 . 1 . 1 4 4 ARG CB C 13 31.83 0 . . . . . . . 4 R CB . 52018 1 15 . 1 . 1 4 4 ARG N N 15 124.3 0 . . . . . . . 4 R N . 52018 1 16 . 1 . 1 5 5 LEU H H 1 8.854 0 . . . . . . . 5 L H . 52018 1 17 . 1 . 1 5 5 LEU CA C 13 53.95 0 . . . . . . . 5 L CA . 52018 1 18 . 1 . 1 5 5 LEU CB C 13 43.94 0 . . . . . . . 5 L CB . 52018 1 19 . 1 . 1 5 5 LEU N N 15 127.6 0 . . . . . . . 5 L N . 52018 1 20 . 1 . 1 6 6 VAL H H 1 9.019 0 . . . . . . . 6 V H . 52018 1 21 . 1 . 1 6 6 VAL CA C 13 61.21 0 . . . . . . . 6 V CA . 52018 1 22 . 1 . 1 6 6 VAL CB C 13 32.67 0 . . . . . . . 6 V CB . 52018 1 23 . 1 . 1 6 6 VAL N N 15 125 0 . . . . . . . 6 V N . 52018 1 24 . 1 . 1 7 7 LEU H H 1 8.95 0 . . . . . . . 7 L H . 52018 1 25 . 1 . 1 7 7 LEU CA C 13 54.37 0 . . . . . . . 7 L CA . 52018 1 26 . 1 . 1 7 7 LEU CB C 13 42.98 0 . . . . . . . 7 L CB . 52018 1 27 . 1 . 1 7 7 LEU N N 15 126.8 0 . . . . . . . 7 L N . 52018 1 28 . 1 . 1 8 8 TYR H H 1 8.324 0 . . . . . . . 8 Y H . 52018 1 29 . 1 . 1 8 8 TYR CA C 13 56.71 0 . . . . . . . 8 Y CA . 52018 1 30 . 1 . 1 8 8 TYR CB C 13 38.2 0 . . . . . . . 8 Y CB . 52018 1 31 . 1 . 1 8 8 TYR N N 15 121.6 0 . . . . . . . 8 Y N . 52018 1 32 . 1 . 1 9 9 VAL H H 1 9.033 0 . . . . . . . 9 V H . 52018 1 33 . 1 . 1 9 9 VAL CA C 13 58.01 0 . . . . . . . 9 V CA . 52018 1 34 . 1 . 1 9 9 VAL CB C 13 34.9 0 . . . . . . . 9 V CB . 52018 1 35 . 1 . 1 9 9 VAL N N 15 117 0 . . . . . . . 9 V N . 52018 1 36 . 1 . 1 10 10 ALA H H 1 9.177 0 . . . . . . . 10 A H . 52018 1 37 . 1 . 1 10 10 ALA CA C 13 51 0 . . . . . . . 10 A CA . 52018 1 38 . 1 . 1 10 10 ALA CB C 13 19.2 0 . . . . . . . 10 A CB . 52018 1 39 . 1 . 1 10 10 ALA N N 15 125.8 0 . . . . . . . 10 A N . 52018 1 40 . 1 . 1 11 11 GLY H H 1 7.993 0 . . . . . . . 11 G H . 52018 1 41 . 1 . 1 11 11 GLY CA C 13 44.8 0 . . . . . . . 11 G CA . 52018 1 42 . 1 . 1 11 11 GLY N N 15 108.9 0 . . . . . . . 11 G N . 52018 1 43 . 1 . 1 12 12 GLN H H 1 8.05 0 . . . . . . . 12 Q H . 52018 1 44 . 1 . 1 12 12 GLN CA C 13 55.39 0 . . . . . . . 12 Q CA . 52018 1 45 . 1 . 1 12 12 GLN CB C 13 31.92 0 . . . . . . . 12 Q CB . 52018 1 46 . 1 . 1 12 12 GLN N N 15 114.1 0 . . . . . . . 12 Q N . 52018 1 47 . 1 . 1 13 13 THR H H 1 9.079 0 . . . . . . . 13 T H . 52018 1 48 . 1 . 1 13 13 THR CA C 13 58.53 0 . . . . . . . 13 T CA . 52018 1 49 . 1 . 1 13 13 THR CB C 13 69.88 0 . . . . . . . 13 T CB . 52018 1 50 . 1 . 1 13 13 THR N N 15 115.2 0 . . . . . . . 13 T N . 52018 1 51 . 1 . 1 14 14 PRO CA C 13 66.24 0 . . . . . . . 14 P CA . 52018 1 52 . 1 . 1 15 15 LYS H H 1 8.058 0 . . . . . . . 15 K H . 52018 1 53 . 1 . 1 15 15 LYS CA C 13 59.15 0 . . . . . . . 15 K CA . 52018 1 54 . 1 . 1 15 15 LYS CB C 13 32.57 0 . . . . . . . 15 K CB . 52018 1 55 . 1 . 1 15 15 LYS N N 15 115.2 0 . . . . . . . 15 K N . 52018 1 56 . 1 . 1 16 16 SER H H 1 8.834 0 . . . . . . . 16 S H . 52018 1 57 . 1 . 1 16 16 SER CA C 13 62.38 0 . . . . . . . 16 S CA . 52018 1 58 . 1 . 1 16 16 SER N N 15 121.8 0 . . . . . . . 16 S N . 52018 1 59 . 1 . 1 17 17 LEU H H 1 8.597 0 . . . . . . . 17 L H . 52018 1 60 . 1 . 1 17 17 LEU CA C 13 58.14 0 . . . . . . . 17 L CA . 52018 1 61 . 1 . 1 17 17 LEU CB C 13 41.73 0 . . . . . . . 17 L CB . 52018 1 62 . 1 . 1 17 17 LEU N N 15 125.4 0 . . . . . . . 17 L N . 52018 1 63 . 1 . 1 18 18 ALA H H 1 7.631 0 . . . . . . . 18 A H . 52018 1 64 . 1 . 1 18 18 ALA CA C 13 54.85 0 . . . . . . . 18 A CA . 52018 1 65 . 1 . 1 18 18 ALA CB C 13 18.01 0 . . . . . . . 18 A CB . 52018 1 66 . 1 . 1 18 18 ALA N N 15 122 0 . . . . . . . 18 A N . 52018 1 67 . 1 . 1 19 19 ALA H H 1 7.964 0 . . . . . . . 19 A H . 52018 1 68 . 1 . 1 19 19 ALA CA C 13 55.05 0 . . . . . . . 19 A CA . 52018 1 69 . 1 . 1 19 19 ALA CB C 13 18.46 0 . . . . . . . 19 A CB . 52018 1 70 . 1 . 1 19 19 ALA N N 15 122.2 0 . . . . . . . 19 A N . 52018 1 71 . 1 . 1 20 20 ILE H H 1 8.46 0 . . . . . . . 20 I H . 52018 1 72 . 1 . 1 20 20 ILE CA C 13 65.5 0 . . . . . . . 20 I CA . 52018 1 73 . 1 . 1 20 20 ILE CB C 13 37.73 0 . . . . . . . 20 I CB . 52018 1 74 . 1 . 1 20 20 ILE N N 15 119 0 . . . . . . . 20 I N . 52018 1 75 . 1 . 1 21 21 SER H H 1 8.084 0 . . . . . . . 21 S H . 52018 1 76 . 1 . 1 21 21 SER CA C 13 62.22 0 . . . . . . . 21 S CA . 52018 1 77 . 1 . 1 21 21 SER N N 15 116 0 . . . . . . . 21 S N . 52018 1 78 . 1 . 1 22 22 ASN H H 1 8.208 0 . . . . . . . 22 N H . 52018 1 79 . 1 . 1 22 22 ASN CA C 13 56.11 0 . . . . . . . 22 N CA . 52018 1 80 . 1 . 1 22 22 ASN CB C 13 38.17 0 . . . . . . . 22 N CB . 52018 1 81 . 1 . 1 22 22 ASN N N 15 121 0 . . . . . . . 22 N N . 52018 1 82 . 1 . 1 23 23 LEU H H 1 8.659 0 . . . . . . . 23 L H . 52018 1 83 . 1 . 1 23 23 LEU CA C 13 58.44 0 . . . . . . . 23 L CA . 52018 1 84 . 1 . 1 23 23 LEU CB C 13 41.63 0 . . . . . . . 23 L CB . 52018 1 85 . 1 . 1 23 23 LEU N N 15 121.8 0 . . . . . . . 23 L N . 52018 1 86 . 1 . 1 24 24 ARG H H 1 8.429 0 . . . . . . . 24 R H . 52018 1 87 . 1 . 1 24 24 ARG CA C 13 60.84 0 . . . . . . . 24 R CA . 52018 1 88 . 1 . 1 24 24 ARG CB C 13 29.98 0 . . . . . . . 24 R CB . 52018 1 89 . 1 . 1 24 24 ARG N N 15 117.9 0 . . . . . . . 24 R N . 52018 1 90 . 1 . 1 25 25 ARG H H 1 7.846 0 . . . . . . . 25 R H . 52018 1 91 . 1 . 1 25 25 ARG CA C 13 59.66 0 . . . . . . . 25 R CA . 52018 1 92 . 1 . 1 25 25 ARG CB C 13 29.75 0 . . . . . . . 25 R CB . 52018 1 93 . 1 . 1 25 25 ARG N N 15 120 0 . . . . . . . 25 R N . 52018 1 94 . 1 . 1 26 26 ILE H H 1 8.556 0 . . . . . . . 26 I H . 52018 1 95 . 1 . 1 26 26 ILE CA C 13 64.85 0 . . . . . . . 26 I CA . 52018 1 96 . 1 . 1 26 26 ILE CB C 13 38.25 0 . . . . . . . 26 I CB . 52018 1 97 . 1 . 1 26 26 ILE N N 15 120 0 . . . . . . . 26 I N . 52018 1 98 . 1 . 1 27 27 CYS H H 1 8.174 0 . . . . . . . 27 C H . 52018 1 99 . 1 . 1 27 27 CYS CA C 13 65.26 0 . . . . . . . 27 C CA . 52018 1 100 . 1 . 1 27 27 CYS CB C 13 26.45 0 . . . . . . . 27 C CB . 52018 1 101 . 1 . 1 27 27 CYS N N 15 118.1 0 . . . . . . . 27 C N . 52018 1 102 . 1 . 1 28 28 GLU H H 1 7.912 0 . . . . . . . 28 E H . 52018 1 103 . 1 . 1 28 28 GLU CA C 13 58.78 0 . . . . . . . 28 E CA . 52018 1 104 . 1 . 1 28 28 GLU CB C 13 30.28 0 . . . . . . . 28 E CB . 52018 1 105 . 1 . 1 28 28 GLU N N 15 117.2 0 . . . . . . . 28 E N . 52018 1 106 . 1 . 1 29 29 GLU H H 1 8.545 0 . . . . . . . 29 E H . 52018 1 107 . 1 . 1 29 29 GLU CA C 13 58.18 0 . . . . . . . 29 E CA . 52018 1 108 . 1 . 1 29 29 GLU CB C 13 30.77 0 . . . . . . . 29 E CB . 52018 1 109 . 1 . 1 29 29 GLU N N 15 115 0 . . . . . . . 29 E N . 52018 1 110 . 1 . 1 30 30 ASN H H 1 8.265 0 . . . . . . . 30 N H . 52018 1 111 . 1 . 1 30 30 ASN CA C 13 54.74 0 . . . . . . . 30 N CA . 52018 1 112 . 1 . 1 30 30 ASN CB C 13 40.41 0 . . . . . . . 30 N CB . 52018 1 113 . 1 . 1 30 30 ASN N N 15 114.9 0 . . . . . . . 30 N N . 52018 1 114 . 1 . 1 31 31 LEU H H 1 7.712 0 . . . . . . . 31 L H . 52018 1 115 . 1 . 1 31 31 LEU CA C 13 52.51 0 . . . . . . . 31 L CA . 52018 1 116 . 1 . 1 31 31 LEU CB C 13 42.93 0 . . . . . . . 31 L CB . 52018 1 117 . 1 . 1 31 31 LEU N N 15 121.2 0 . . . . . . . 31 L N . 52018 1 118 . 1 . 1 32 32 PRO CA C 13 64.46 0 . . . . . . . 32 P CA . 52018 1 119 . 1 . 1 32 32 PRO CB C 13 31.14 0 . . . . . . . 32 P CB . 52018 1 120 . 1 . 1 33 33 GLY H H 1 8.979 0 . . . . . . . 33 G H . 52018 1 121 . 1 . 1 33 33 GLY CA C 13 45.67 0 . . . . . . . 33 G CA . 52018 1 122 . 1 . 1 33 33 GLY N N 15 111.3 0 . . . . . . . 33 G N . 52018 1 123 . 1 . 1 34 34 GLN H H 1 8.068 0 . . . . . . . 34 Q H . 52018 1 124 . 1 . 1 34 34 GLN CA C 13 58.36 0 . . . . . . . 34 Q CA . 52018 1 125 . 1 . 1 34 34 GLN CB C 13 30.53 0 . . . . . . . 34 Q CB . 52018 1 126 . 1 . 1 34 34 GLN N N 15 119.2 0 . . . . . . . 34 Q N . 52018 1 127 . 1 . 1 35 35 TYR H H 1 9.096 0 . . . . . . . 35 Y H . 52018 1 128 . 1 . 1 35 35 TYR CA C 13 57.45 0 . . . . . . . 35 Y CA . 52018 1 129 . 1 . 1 35 35 TYR CB C 13 42.66 0 . . . . . . . 35 Y CB . 52018 1 130 . 1 . 1 35 35 TYR N N 15 118 0 . . . . . . . 35 Y N . 52018 1 131 . 1 . 1 36 36 GLU H H 1 8.478 0 . . . . . . . 36 E H . 52018 1 132 . 1 . 1 36 36 GLU CA C 13 54.83 0 . . . . . . . 36 E CA . 52018 1 133 . 1 . 1 36 36 GLU CB C 13 32 0 . . . . . . . 36 E CB . 52018 1 134 . 1 . 1 36 36 GLU N N 15 122.6 0 . . . . . . . 36 E N . 52018 1 135 . 1 . 1 37 37 VAL H H 1 8.876 0 . . . . . . . 37 V H . 52018 1 136 . 1 . 1 37 37 VAL CA C 13 61.96 0 . . . . . . . 37 V CA . 52018 1 137 . 1 . 1 37 37 VAL CB C 13 33.4 0 . . . . . . . 37 V CB . 52018 1 138 . 1 . 1 37 37 VAL N N 15 124.8 0 . . . . . . . 37 V N . 52018 1 139 . 1 . 1 38 38 GLU H H 1 9.148 0 . . . . . . . 38 E H . 52018 1 140 . 1 . 1 38 38 GLU CA C 13 54.61 0 . . . . . . . 38 E CA . 52018 1 141 . 1 . 1 38 38 GLU CB C 13 33.44 0 . . . . . . . 38 E CB . 52018 1 142 . 1 . 1 38 38 GLU N N 15 131.1 0 . . . . . . . 38 E N . 52018 1 143 . 1 . 1 39 39 VAL H H 1 8.557 0 . . . . . . . 39 V H . 52018 1 144 . 1 . 1 39 39 VAL CA C 13 61.12 0 . . . . . . . 39 V CA . 52018 1 145 . 1 . 1 39 39 VAL CB C 13 33.57 0 . . . . . . . 39 V CB . 52018 1 146 . 1 . 1 39 39 VAL N N 15 124.4 0 . . . . . . . 39 V N . 52018 1 147 . 1 . 1 40 40 ILE H H 1 9.146 0 . . . . . . . 40 I H . 52018 1 148 . 1 . 1 40 40 ILE CA C 13 60.08 0 . . . . . . . 40 I CA . 52018 1 149 . 1 . 1 40 40 ILE CB C 13 38.96 0 . . . . . . . 40 I CB . 52018 1 150 . 1 . 1 40 40 ILE N N 15 130.9 0 . . . . . . . 40 I N . 52018 1 151 . 1 . 1 41 41 ASP H H 1 8.669 0 . . . . . . . 41 D H . 52018 1 152 . 1 . 1 41 41 ASP CA C 13 52.41 0 . . . . . . . 41 D CA . 52018 1 153 . 1 . 1 41 41 ASP CB C 13 41.24 0 . . . . . . . 41 D CB . 52018 1 154 . 1 . 1 41 41 ASP N N 15 126.9 0 . . . . . . . 41 D N . 52018 1 155 . 1 . 1 42 42 LEU H H 1 9.524 0 . . . . . . . 42 L H . 52018 1 156 . 1 . 1 42 42 LEU CA C 13 56.29 0 . . . . . . . 42 L CA . 52018 1 157 . 1 . 1 42 42 LEU CB C 13 42.5 0 . . . . . . . 42 L CB . 52018 1 158 . 1 . 1 42 42 LEU N N 15 127.7 0 . . . . . . . 42 L N . 52018 1 159 . 1 . 1 43 43 LYS H H 1 8.821 0 . . . . . . . 43 K H . 52018 1 160 . 1 . 1 43 43 LYS CA C 13 58.31 0 . . . . . . . 43 K CA . 52018 1 161 . 1 . 1 43 43 LYS CB C 13 31.65 0 . . . . . . . 43 K CB . 52018 1 162 . 1 . 1 43 43 LYS N N 15 118.9 0 . . . . . . . 43 K N . 52018 1 163 . 1 . 1 44 44 GLN H H 1 7.571 0 . . . . . . . 44 Q H . 52018 1 164 . 1 . 1 44 44 GLN CA C 13 55.73 0 . . . . . . . 44 Q CA . 52018 1 165 . 1 . 1 44 44 GLN CB C 13 29.76 0 . . . . . . . 44 Q CB . 52018 1 166 . 1 . 1 44 44 GLN N N 15 116.2 0 . . . . . . . 44 Q N . 52018 1 167 . 1 . 1 45 45 ASN H H 1 7.824 0 . . . . . . . 45 N H . 52018 1 168 . 1 . 1 45 45 ASN CA C 13 51.22 0 . . . . . . . 45 N CA . 52018 1 169 . 1 . 1 45 45 ASN CB C 13 39.81 0 . . . . . . . 45 N CB . 52018 1 170 . 1 . 1 45 45 ASN N N 15 116.9 0 . . . . . . . 45 N N . 52018 1 171 . 1 . 1 46 46 PRO CA C 13 64.49 0 . . . . . . . 46 P CA . 52018 1 172 . 1 . 1 46 46 PRO CB C 13 32.03 0 . . . . . . . 46 P CB . 52018 1 173 . 1 . 1 47 47 ARG H H 1 8.32 0 . . . . . . . 47 R H . 52018 1 174 . 1 . 1 47 47 ARG CA C 13 57.54 0 . . . . . . . 47 R CA . 52018 1 175 . 1 . 1 47 47 ARG CB C 13 29.78 0 . . . . . . . 47 R CB . 52018 1 176 . 1 . 1 47 47 ARG N N 15 118.3 0 . . . . . . . 47 R N . 52018 1 177 . 1 . 1 48 48 LEU H H 1 7.696 0 . . . . . . . 48 L H . 52018 1 178 . 1 . 1 48 48 LEU CA C 13 55.3 0 . . . . . . . 48 L CA . 52018 1 179 . 1 . 1 48 48 LEU CB C 13 42.02 0 . . . . . . . 48 L CB . 52018 1 180 . 1 . 1 48 48 LEU N N 15 119.6 0 . . . . . . . 48 L N . 52018 1 181 . 1 . 1 49 49 ALA H H 1 7.851 0 . . . . . . . 49 A H . 52018 1 182 . 1 . 1 49 49 ALA CA C 13 53.42 0 . . . . . . . 49 A CA . 52018 1 183 . 1 . 1 49 49 ALA CB C 13 19.04 0 . . . . . . . 49 A CB . 52018 1 184 . 1 . 1 49 49 ALA N N 15 122.3 0 . . . . . . . 49 A N . 52018 1 185 . 1 . 1 50 50 LYS H H 1 7.919 0 . . . . . . . 50 K H . 52018 1 186 . 1 . 1 50 50 LYS CA C 13 56.58 0 . . . . . . . 50 K CA . 52018 1 187 . 1 . 1 50 50 LYS CB C 13 32.76 0 . . . . . . . 50 K CB . 52018 1 188 . 1 . 1 50 50 LYS N N 15 118.4 0 . . . . . . . 50 K N . 52018 1 189 . 1 . 1 51 51 GLU H H 1 8.009 0 . . . . . . . 51 E H . 52018 1 190 . 1 . 1 51 51 GLU CA C 13 56.75 0 . . . . . . . 51 E CA . 52018 1 191 . 1 . 1 51 51 GLU CB C 13 29.95 0 . . . . . . . 51 E CB . 52018 1 192 . 1 . 1 51 51 GLU N N 15 120.1 0 . . . . . . . 51 E N . 52018 1 193 . 1 . 1 52 52 HIS H H 1 8.1 0 . . . . . . . 52 H H . 52018 1 194 . 1 . 1 52 52 HIS CA C 13 55.79 0 . . . . . . . 52 H CA . 52018 1 195 . 1 . 1 52 52 HIS CB C 13 30.54 0 . . . . . . . 52 H CB . 52018 1 196 . 1 . 1 52 52 HIS N N 15 119.4 0 . . . . . . . 52 H N . 52018 1 197 . 1 . 1 53 53 SER H H 1 8.166 0 . . . . . . . 53 S H . 52018 1 198 . 1 . 1 53 53 SER CA C 13 58.32 0 . . . . . . . 53 S CA . 52018 1 199 . 1 . 1 53 53 SER CB C 13 63.76 0 . . . . . . . 53 S CB . 52018 1 200 . 1 . 1 53 53 SER N N 15 116.7 0 . . . . . . . 53 S N . 52018 1 201 . 1 . 1 54 54 ILE H H 1 8.246 0 . . . . . . . 54 I H . 52018 1 202 . 1 . 1 54 54 ILE CA C 13 61.65 0 . . . . . . . 54 I CA . 52018 1 203 . 1 . 1 54 54 ILE CB C 13 38.57 0 . . . . . . . 54 I CB . 52018 1 204 . 1 . 1 54 54 ILE N N 15 122.5 0 . . . . . . . 54 I N . 52018 1 205 . 1 . 1 55 55 VAL H H 1 8.03 0 . . . . . . . 55 V H . 52018 1 206 . 1 . 1 55 55 VAL CA C 13 61.87 0 . . . . . . . 55 V CA . 52018 1 207 . 1 . 1 55 55 VAL CB C 13 33.1 0 . . . . . . . 55 V CB . 52018 1 208 . 1 . 1 55 55 VAL N N 15 123.1 0 . . . . . . . 55 V N . 52018 1 209 . 1 . 1 56 56 ALA H H 1 8.422 0 . . . . . . . 56 A H . 52018 1 210 . 1 . 1 56 56 ALA CA C 13 52.17 0 . . . . . . . 56 A CA . 52018 1 211 . 1 . 1 56 56 ALA CB C 13 19.38 0 . . . . . . . 56 A CB . 52018 1 212 . 1 . 1 56 56 ALA N N 15 128 0 . . . . . . . 56 A N . 52018 1 213 . 1 . 1 57 57 ILE H H 1 8.479 0 . . . . . . . 57 I H . 52018 1 214 . 1 . 1 57 57 ILE CA C 13 63.31 0 . . . . . . . 57 I CA . 52018 1 215 . 1 . 1 57 57 ILE CB C 13 36.35 0 . . . . . . . 57 I CB . 52018 1 216 . 1 . 1 57 57 ILE N N 15 122.5 0 . . . . . . . 57 I N . 52018 1 217 . 1 . 1 58 58 PRO CB C 13 31.44 0 . . . . . . . 58 P CB . 52018 1 218 . 1 . 1 59 59 THR H H 1 7.659 0 . . . . . . . 59 T H . 52018 1 219 . 1 . 1 59 59 THR CA C 13 64.98 0 . . . . . . . 59 T CA . 52018 1 220 . 1 . 1 59 59 THR CB C 13 68.78 0 . . . . . . . 59 T CB . 52018 1 221 . 1 . 1 59 59 THR N N 15 112.4 0 . . . . . . . 59 T N . 52018 1 222 . 1 . 1 60 60 LEU H H 1 7.878 0 . . . . . . . 60 L H . 52018 1 223 . 1 . 1 60 60 LEU CA C 13 57.13 0 . . . . . . . 60 L CA . 52018 1 224 . 1 . 1 60 60 LEU CB C 13 42.38 0 . . . . . . . 60 L CB . 52018 1 225 . 1 . 1 60 60 LEU N N 15 122.1 0 . . . . . . . 60 L N . 52018 1 226 . 1 . 1 61 61 VAL H H 1 7.773 0 . . . . . . . 61 V H . 52018 1 227 . 1 . 1 61 61 VAL CA C 13 63.97 0 . . . . . . . 61 V CA . 52018 1 228 . 1 . 1 61 61 VAL CB C 13 31.7 0 . . . . . . . 61 V CB . 52018 1 229 . 1 . 1 61 61 VAL N N 15 113.3 0 . . . . . . . 61 V N . 52018 1 230 . 1 . 1 62 62 ARG H H 1 7.299 0 . . . . . . . 62 R H . 52018 1 231 . 1 . 1 62 62 ARG CA C 13 58.41 0 . . . . . . . 62 R CA . 52018 1 232 . 1 . 1 62 62 ARG CB C 13 30.09 0 . . . . . . . 62 R CB . 52018 1 233 . 1 . 1 62 62 ARG N N 15 117.5 0 . . . . . . . 62 R N . 52018 1 234 . 1 . 1 63 63 GLU H H 1 7.84 0 . . . . . . . 63 E H . 52018 1 235 . 1 . 1 63 63 GLU CA C 13 55.9 0 . . . . . . . 63 E CA . 52018 1 236 . 1 . 1 63 63 GLU CB C 13 29.98 0 . . . . . . . 63 E CB . 52018 1 237 . 1 . 1 63 63 GLU N N 15 115.2 0 . . . . . . . 63 E N . 52018 1 238 . 1 . 1 64 64 LEU H H 1 7.622 0 . . . . . . . 64 L H . 52018 1 239 . 1 . 1 64 64 LEU CA C 13 52.97 0 . . . . . . . 64 L CA . 52018 1 240 . 1 . 1 64 64 LEU CB C 13 40.97 0 . . . . . . . 64 L CB . 52018 1 241 . 1 . 1 64 64 LEU N N 15 120.6 0 . . . . . . . 64 L N . 52018 1 242 . 1 . 1 65 65 PRO CA C 13 62.95 0 . . . . . . . 65 P CA . 52018 1 243 . 1 . 1 65 65 PRO CB C 13 33.14 0 . . . . . . . 65 P CB . 52018 1 244 . 1 . 1 66 66 VAL H H 1 8.95 0 . . . . . . . 66 V H . 52018 1 245 . 1 . 1 66 66 VAL CA C 13 68.71 0 . . . . . . . 66 V CA . 52018 1 246 . 1 . 1 66 66 VAL CB C 13 30.11 0 . . . . . . . 66 V CB . 52018 1 247 . 1 . 1 66 66 VAL N N 15 124.3 0 . . . . . . . 66 V N . 52018 1 248 . 1 . 1 67 67 PRO CA C 13 65.83 0 . . . . . . . 67 P CA . 52018 1 249 . 1 . 1 67 67 PRO CB C 13 31.79 0 . . . . . . . 67 P CB . 52018 1 250 . 1 . 1 68 68 ILE H H 1 6.95 0 . . . . . . . 68 I H . 52018 1 251 . 1 . 1 68 68 ILE CA C 13 63.45 0 . . . . . . . 68 I CA . 52018 1 252 . 1 . 1 68 68 ILE CB C 13 37.93 0 . . . . . . . 68 I CB . 52018 1 253 . 1 . 1 68 68 ILE N N 15 111.4 0 . . . . . . . 68 I N . 52018 1 254 . 1 . 1 69 69 ARG H H 1 7.997 0 . . . . . . . 69 R H . 52018 1 255 . 1 . 1 69 69 ARG CA C 13 60.48 0 . . . . . . . 69 R CA . 52018 1 256 . 1 . 1 69 69 ARG CB C 13 30.64 0 . . . . . . . 69 R CB . 52018 1 257 . 1 . 1 69 69 ARG N N 15 120.5 0 . . . . . . . 69 R N . 52018 1 258 . 1 . 1 70 70 LYS H H 1 8.263 0 . . . . . . . 70 K H . 52018 1 259 . 1 . 1 70 70 LYS CA C 13 59.36 0 . . . . . . . 70 K CA . 52018 1 260 . 1 . 1 70 70 LYS CB C 13 32.3 0 . . . . . . . 70 K CB . 52018 1 261 . 1 . 1 70 70 LYS N N 15 119 0 . . . . . . . 70 K N . 52018 1 262 . 1 . 1 71 71 ILE H H 1 7.042 0 . . . . . . . 71 I H . 52018 1 263 . 1 . 1 71 71 ILE CA C 13 64.63 0 . . . . . . . 71 I CA . 52018 1 264 . 1 . 1 71 71 ILE CB C 13 38.42 0 . . . . . . . 71 I CB . 52018 1 265 . 1 . 1 71 71 ILE N N 15 119 0 . . . . . . . 71 I N . 52018 1 266 . 1 . 1 72 72 ILE H H 1 7.924 0 . . . . . . . 72 I H . 52018 1 267 . 1 . 1 72 72 ILE CA C 13 64.34 0 . . . . . . . 72 I CA . 52018 1 268 . 1 . 1 72 72 ILE CB C 13 36.2 0 . . . . . . . 72 I CB . 52018 1 269 . 1 . 1 72 72 ILE N N 15 118.7 0 . . . . . . . 72 I N . 52018 1 270 . 1 . 1 73 73 GLY H H 1 8.264 0 . . . . . . . 73 G H . 52018 1 271 . 1 . 1 73 73 GLY CA C 13 47.36 0 . . . . . . . 73 G CA . 52018 1 272 . 1 . 1 73 73 GLY N N 15 107.6 0 . . . . . . . 73 G N . 52018 1 273 . 1 . 1 74 74 ASP H H 1 8.219 0 . . . . . . . 74 D H . 52018 1 274 . 1 . 1 74 74 ASP CA C 13 57.48 0 . . . . . . . 74 D CA . 52018 1 275 . 1 . 1 74 74 ASP CB C 13 39.97 0 . . . . . . . 74 D CB . 52018 1 276 . 1 . 1 74 74 ASP N N 15 123 0 . . . . . . . 74 D N . 52018 1 277 . 1 . 1 75 75 LEU H H 1 8.333 0 . . . . . . . 75 L H . 52018 1 278 . 1 . 1 75 75 LEU CA C 13 57.62 0 . . . . . . . 75 L CA . 52018 1 279 . 1 . 1 75 75 LEU CB C 13 43.39 0 . . . . . . . 75 L CB . 52018 1 280 . 1 . 1 75 75 LEU N N 15 119.9 0 . . . . . . . 75 L N . 52018 1 281 . 1 . 1 76 76 SER H H 1 8.167 0 . . . . . . . 76 S H . 52018 1 282 . 1 . 1 76 76 SER CA C 13 59.91 0 . . . . . . . 76 S CA . 52018 1 283 . 1 . 1 76 76 SER CB C 13 63.89 0 . . . . . . . 76 S CB . 52018 1 284 . 1 . 1 76 76 SER N N 15 113.4 0 . . . . . . . 76 S N . 52018 1 285 . 1 . 1 77 77 ASP H H 1 8.698 0 . . . . . . . 77 D H . 52018 1 286 . 1 . 1 77 77 ASP CA C 13 56.5 0 . . . . . . . 77 D CA . 52018 1 287 . 1 . 1 77 77 ASP CB C 13 41.87 0 . . . . . . . 77 D CB . 52018 1 288 . 1 . 1 77 77 ASP N N 15 119.3 0 . . . . . . . 77 D N . 52018 1 289 . 1 . 1 78 78 LYS H H 1 7.894 0 . . . . . . . 78 K H . 52018 1 290 . 1 . 1 78 78 LYS CA C 13 57.86 0 . . . . . . . 78 K CA . 52018 1 291 . 1 . 1 78 78 LYS CB C 13 32.74 0 . . . . . . . 78 K CB . 52018 1 292 . 1 . 1 78 78 LYS N N 15 117.6 0 . . . . . . . 78 K N . 52018 1 293 . 1 . 1 79 79 GLU H H 1 8.315 0 . . . . . . . 79 E H . 52018 1 294 . 1 . 1 79 79 GLU CA C 13 56.25 0 . . . . . . . 79 E CA . 52018 1 295 . 1 . 1 79 79 GLU CB C 13 29.89 0 . . . . . . . 79 E CB . 52018 1 296 . 1 . 1 79 79 GLU N N 15 115 0 . . . . . . . 79 E N . 52018 1 297 . 1 . 1 80 80 GLN H H 1 6.959 0 . . . . . . . 80 Q H . 52018 1 298 . 1 . 1 80 80 GLN CA C 13 56.94 0 . . . . . . . 80 Q CA . 52018 1 299 . 1 . 1 80 80 GLN CB C 13 26.35 0 . . . . . . . 80 Q CB . 52018 1 300 . 1 . 1 80 80 GLN N N 15 110.3 0 . . . . . . . 80 Q N . 52018 1 301 . 1 . 1 81 81 VAL H H 1 7.613 0 . . . . . . . 81 V H . 52018 1 302 . 1 . 1 81 81 VAL CA C 13 61.52 0 . . . . . . . 81 V CA . 52018 1 303 . 1 . 1 81 81 VAL CB C 13 33.64 0 . . . . . . . 81 V CB . 52018 1 304 . 1 . 1 81 81 VAL N N 15 108.6 0 . . . . . . . 81 V N . 52018 1 305 . 1 . 1 82 82 LEU H H 1 7.339 0 . . . . . . . 82 L H . 52018 1 306 . 1 . 1 82 82 LEU CA C 13 55.1 0 . . . . . . . 82 L CA . 52018 1 307 . 1 . 1 82 82 LEU CB C 13 43.69 0 . . . . . . . 82 L CB . 52018 1 308 . 1 . 1 82 82 LEU N N 15 122 0 . . . . . . . 82 L N . 52018 1 309 . 1 . 1 84 84 ASN H H 1 8.002 0 . . . . . . . 84 N H . 52018 1 310 . 1 . 1 84 84 ASN CA C 13 52.09 0 . . . . . . . 84 N CA . 52018 1 311 . 1 . 1 84 84 ASN CB C 13 40.96 0 . . . . . . . 84 N CB . 52018 1 312 . 1 . 1 84 84 ASN N N 15 114.1 0 . . . . . . . 84 N N . 52018 1 313 . 1 . 1 85 85 LEU H H 1 8.437 0 . . . . . . . 85 L H . 52018 1 314 . 1 . 1 85 85 LEU CA C 13 54.53 0 . . . . . . . 85 L CA . 52018 1 315 . 1 . 1 85 85 LEU CB C 13 46.57 0 . . . . . . . 85 L CB . 52018 1 316 . 1 . 1 85 85 LEU N N 15 122.9 0 . . . . . . . 85 L N . 52018 1 317 . 1 . 1 86 86 LYS H H 1 9.212 0 . . . . . . . 86 K H . 52018 1 318 . 1 . 1 86 86 LYS CA C 13 55.1 0 . . . . . . . 86 K CA . 52018 1 319 . 1 . 1 86 86 LYS CB C 13 36.63 0 . . . . . . . 86 K CB . 52018 1 320 . 1 . 1 86 86 LYS N N 15 123.4 0 . . . . . . . 86 K N . 52018 1 321 . 1 . 1 87 87 MET H H 1 8.723 0 . . . . . . . 87 M H . 52018 1 322 . 1 . 1 87 87 MET CA C 13 54.3 0 . . . . . . . 87 M CA . 52018 1 323 . 1 . 1 87 87 MET CB C 13 35.83 0 . . . . . . . 87 M CB . 52018 1 324 . 1 . 1 87 87 MET N N 15 122.5 0 . . . . . . . 87 M N . 52018 1 325 . 1 . 1 88 88 ASP H H 1 8.685 0 . . . . . . . 88 D H . 52018 1 326 . 1 . 1 88 88 ASP CA C 13 54.49 0 . . . . . . . 88 D CA . 52018 1 327 . 1 . 1 88 88 ASP CB C 13 42.1 0 . . . . . . . 88 D CB . 52018 1 328 . 1 . 1 88 88 ASP N N 15 123.9 0 . . . . . . . 88 D N . 52018 1 329 . 1 . 1 89 89 MET H H 1 8.603 0 . . . . . . . 89 M H . 52018 1 330 . 1 . 1 89 89 MET CA C 13 55.26 0 . . . . . . . 89 M CA . 52018 1 331 . 1 . 1 89 89 MET CB C 13 33.3 0 . . . . . . . 89 M CB . 52018 1 332 . 1 . 1 89 89 MET N N 15 120.6 0 . . . . . . . 89 M N . 52018 1 333 . 1 . 1 90 90 GLU H H 1 8.067 0 . . . . . . . 90 E H . 52018 1 334 . 1 . 1 90 90 GLU CA C 13 58.14 0 . . . . . . . 90 E CA . 52018 1 335 . 1 . 1 90 90 GLU CB C 13 31.08 0 . . . . . . . 90 E CB . 52018 1 336 . 1 . 1 90 90 GLU N N 15 126.1 0 . . . . . . . 90 E N . 52018 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52018 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'wildtype KaiB-RS backbone resonance assignment' _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 HNCA' . . . 52018 2 3 '3D CBCA(CO)NH' . . . 52018 2 4 '3D HNCO' . . . 52018 2 5 '3D HNCACB' . . . 52018 2 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 . . 52018 2 2 $software_2 . . 52018 2 3 $software_3 . . 52018 2 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 . 2 . 1 1 1 MET H H 1 8.444 0 . . . . . . . 101 M H . 52018 2 2 . 2 . 1 1 1 MET CA C 13 54.93 0 . . . . . . . 101 M CA . 52018 2 3 . 2 . 1 1 1 MET CB C 13 33.18 0 . . . . . . . 101 M CB . 52018 2 4 . 2 . 1 1 1 MET N N 15 118.8 0 . . . . . . . 101 M N . 52018 2 5 . 2 . 1 2 2 GLY H H 1 8.22 0 . . . . . . . 102 G H . 52018 2 6 . 2 . 1 2 2 GLY CA C 13 45.22 0 . . . . . . . 102 G CA . 52018 2 7 . 2 . 1 2 2 GLY N N 15 109.3 0 . . . . . . . 102 G N . 52018 2 8 . 2 . 1 3 3 ARG H H 1 7.886 0 . . . . . . . 103 R H . 52018 2 9 . 2 . 1 3 3 ARG CA C 13 55.69 0 . . . . . . . 103 R CA . 52018 2 10 . 2 . 1 3 3 ARG CB C 13 32.15 0 . . . . . . . 103 R CB . 52018 2 11 . 2 . 1 3 3 ARG N N 15 120.4 0 . . . . . . . 103 R N . 52018 2 12 . 2 . 1 4 4 ARG H H 1 8.726 0 . . . . . . . 104 R H . 52018 2 13 . 2 . 1 4 4 ARG CA C 13 56.1 0 . . . . . . . 104 R CA . 52018 2 14 . 2 . 1 4 4 ARG CB C 13 31.83 0 . . . . . . . 104 R CB . 52018 2 15 . 2 . 1 4 4 ARG N N 15 124.3 0 . . . . . . . 104 R N . 52018 2 16 . 2 . 1 5 5 LEU H H 1 8.854 0 . . . . . . . 105 L H . 52018 2 17 . 2 . 1 5 5 LEU CA C 13 53.95 0 . . . . . . . 105 L CA . 52018 2 18 . 2 . 1 5 5 LEU CB C 13 43.94 0 . . . . . . . 105 L CB . 52018 2 19 . 2 . 1 5 5 LEU N N 15 127.6 0 . . . . . . . 105 L N . 52018 2 20 . 2 . 1 6 6 VAL H H 1 9.019 0 . . . . . . . 106 V H . 52018 2 21 . 2 . 1 6 6 VAL CA C 13 61.21 0 . . . . . . . 106 V CA . 52018 2 22 . 2 . 1 6 6 VAL CB C 13 32.67 0 . . . . . . . 106 V CB . 52018 2 23 . 2 . 1 6 6 VAL N N 15 125 0 . . . . . . . 106 V N . 52018 2 24 . 2 . 1 7 7 LEU H H 1 8.95 0 . . . . . . . 107 L H . 52018 2 25 . 2 . 1 7 7 LEU CA C 13 54.37 0 . . . . . . . 107 L CA . 52018 2 26 . 2 . 1 7 7 LEU CB C 13 42.98 0 . . . . . . . 107 L CB . 52018 2 27 . 2 . 1 7 7 LEU N N 15 126.8 0 . . . . . . . 107 L N . 52018 2 28 . 2 . 1 8 8 TYR H H 1 8.324 0 . . . . . . . 108 Y H . 52018 2 29 . 2 . 1 8 8 TYR CA C 13 56.71 0 . . . . . . . 108 Y CA . 52018 2 30 . 2 . 1 8 8 TYR CB C 13 38.2 0 . . . . . . . 108 Y CB . 52018 2 31 . 2 . 1 8 8 TYR N N 15 121.6 0 . . . . . . . 108 Y N . 52018 2 32 . 2 . 1 9 9 VAL H H 1 9.033 0 . . . . . . . 109 V H . 52018 2 33 . 2 . 1 9 9 VAL CA C 13 58.01 0 . . . . . . . 109 V CA . 52018 2 34 . 2 . 1 9 9 VAL CB C 13 34.9 0 . . . . . . . 109 V CB . 52018 2 35 . 2 . 1 9 9 VAL N N 15 117 0 . . . . . . . 109 V N . 52018 2 36 . 2 . 1 10 10 ALA H H 1 9.177 0 . . . . . . . 110 A H . 52018 2 37 . 2 . 1 10 10 ALA CA C 13 51 0 . . . . . . . 110 A CA . 52018 2 38 . 2 . 1 10 10 ALA CB C 13 19.2 0 . . . . . . . 110 A CB . 52018 2 39 . 2 . 1 10 10 ALA N N 15 125.8 0 . . . . . . . 110 A N . 52018 2 40 . 2 . 1 11 11 GLY H H 1 7.993 0 . . . . . . . 111 G H . 52018 2 41 . 2 . 1 11 11 GLY CA C 13 44.8 0 . . . . . . . 111 G CA . 52018 2 42 . 2 . 1 11 11 GLY N N 15 108.9 0 . . . . . . . 111 G N . 52018 2 43 . 2 . 1 12 12 GLN H H 1 8.05 0 . . . . . . . 112 Q H . 52018 2 44 . 2 . 1 12 12 GLN CA C 13 55.39 0 . . . . . . . 112 Q CA . 52018 2 45 . 2 . 1 12 12 GLN CB C 13 31.92 0 . . . . . . . 112 Q CB . 52018 2 46 . 2 . 1 12 12 GLN N N 15 114.1 0 . . . . . . . 112 Q N . 52018 2 47 . 2 . 1 13 13 THR H H 1 9.079 0 . . . . . . . 113 T H . 52018 2 48 . 2 . 1 13 13 THR CA C 13 58.53 0 . . . . . . . 113 T CA . 52018 2 49 . 2 . 1 13 13 THR CB C 13 69.88 0 . . . . . . . 113 T CB . 52018 2 50 . 2 . 1 13 13 THR N N 15 115.2 0 . . . . . . . 113 T N . 52018 2 51 . 2 . 1 14 14 PRO CA C 13 66.24 0 . . . . . . . 114 P CA . 52018 2 52 . 2 . 1 15 15 LYS H H 1 8.058 0 . . . . . . . 115 K H . 52018 2 53 . 2 . 1 15 15 LYS CA C 13 59.15 0 . . . . . . . 115 K CA . 52018 2 54 . 2 . 1 15 15 LYS CB C 13 32.57 0 . . . . . . . 115 K CB . 52018 2 55 . 2 . 1 15 15 LYS N N 15 115.2 0 . . . . . . . 115 K N . 52018 2 56 . 2 . 1 16 16 SER H H 1 8.834 0 . . . . . . . 116 S H . 52018 2 57 . 2 . 1 16 16 SER CA C 13 62.38 0 . . . . . . . 116 S CA . 52018 2 58 . 2 . 1 16 16 SER N N 15 121.8 0 . . . . . . . 116 S N . 52018 2 59 . 2 . 1 17 17 LEU H H 1 8.597 0 . . . . . . . 117 L H . 52018 2 60 . 2 . 1 17 17 LEU CA C 13 58.14 0 . . . . . . . 117 L CA . 52018 2 61 . 2 . 1 17 17 LEU CB C 13 41.73 0 . . . . . . . 117 L CB . 52018 2 62 . 2 . 1 17 17 LEU N N 15 125.4 0 . . . . . . . 117 L N . 52018 2 63 . 2 . 1 18 18 ALA H H 1 7.631 0 . . . . . . . 118 A H . 52018 2 64 . 2 . 1 18 18 ALA CA C 13 54.85 0 . . . . . . . 118 A CA . 52018 2 65 . 2 . 1 18 18 ALA CB C 13 18.01 0 . . . . . . . 118 A CB . 52018 2 66 . 2 . 1 18 18 ALA N N 15 122 0 . . . . . . . 118 A N . 52018 2 67 . 2 . 1 19 19 ALA H H 1 7.964 0 . . . . . . . 119 A H . 52018 2 68 . 2 . 1 19 19 ALA CA C 13 55.05 0 . . . . . . . 119 A CA . 52018 2 69 . 2 . 1 19 19 ALA CB C 13 18.46 0 . . . . . . . 119 A CB . 52018 2 70 . 2 . 1 19 19 ALA N N 15 122.2 0 . . . . . . . 119 A N . 52018 2 71 . 2 . 1 20 20 ILE H H 1 8.46 0 . . . . . . . 120 I H . 52018 2 72 . 2 . 1 20 20 ILE CA C 13 65.5 0 . . . . . . . 120 I CA . 52018 2 73 . 2 . 1 20 20 ILE CB C 13 37.73 0 . . . . . . . 120 I CB . 52018 2 74 . 2 . 1 20 20 ILE N N 15 119 0 . . . . . . . 120 I N . 52018 2 75 . 2 . 1 21 21 SER H H 1 8.084 0 . . . . . . . 121 S H . 52018 2 76 . 2 . 1 21 21 SER CA C 13 62.22 0 . . . . . . . 121 S CA . 52018 2 77 . 2 . 1 21 21 SER N N 15 116 0 . . . . . . . 121 S N . 52018 2 78 . 2 . 1 22 22 ASN H H 1 8.208 0 . . . . . . . 122 N H . 52018 2 79 . 2 . 1 22 22 ASN CA C 13 56.11 0 . . . . . . . 122 N CA . 52018 2 80 . 2 . 1 22 22 ASN CB C 13 38.17 0 . . . . . . . 122 N CB . 52018 2 81 . 2 . 1 22 22 ASN N N 15 121 0 . . . . . . . 122 N N . 52018 2 82 . 2 . 1 23 23 LEU H H 1 8.659 0 . . . . . . . 123 L H . 52018 2 83 . 2 . 1 23 23 LEU CA C 13 58.44 0 . . . . . . . 123 L CA . 52018 2 84 . 2 . 1 23 23 LEU CB C 13 41.63 0 . . . . . . . 123 L CB . 52018 2 85 . 2 . 1 23 23 LEU N N 15 121.8 0 . . . . . . . 123 L N . 52018 2 86 . 2 . 1 24 24 ARG H H 1 8.429 0 . . . . . . . 124 R H . 52018 2 87 . 2 . 1 24 24 ARG CA C 13 60.84 0 . . . . . . . 124 R CA . 52018 2 88 . 2 . 1 24 24 ARG CB C 13 29.98 0 . . . . . . . 124 R CB . 52018 2 89 . 2 . 1 24 24 ARG N N 15 117.9 0 . . . . . . . 124 R N . 52018 2 90 . 2 . 1 25 25 ARG H H 1 7.846 0 . . . . . . . 125 R H . 52018 2 91 . 2 . 1 25 25 ARG CA C 13 59.66 0 . . . . . . . 125 R CA . 52018 2 92 . 2 . 1 25 25 ARG CB C 13 29.75 0 . . . . . . . 125 R CB . 52018 2 93 . 2 . 1 25 25 ARG N N 15 120 0 . . . . . . . 125 R N . 52018 2 94 . 2 . 1 26 26 ILE H H 1 8.556 0 . . . . . . . 126 I H . 52018 2 95 . 2 . 1 26 26 ILE CA C 13 64.85 0 . . . . . . . 126 I CA . 52018 2 96 . 2 . 1 26 26 ILE CB C 13 38.25 0 . . . . . . . 126 I CB . 52018 2 97 . 2 . 1 26 26 ILE N N 15 120 0 . . . . . . . 126 I N . 52018 2 98 . 2 . 1 27 27 CYS H H 1 8.174 0 . . . . . . . 127 C H . 52018 2 99 . 2 . 1 27 27 CYS CA C 13 65.26 0 . . . . . . . 127 C CA . 52018 2 100 . 2 . 1 27 27 CYS CB C 13 26.45 0 . . . . . . . 127 C CB . 52018 2 101 . 2 . 1 27 27 CYS N N 15 118.1 0 . . . . . . . 127 C N . 52018 2 102 . 2 . 1 28 28 GLU H H 1 7.912 0 . . . . . . . 128 E H . 52018 2 103 . 2 . 1 28 28 GLU CA C 13 58.78 0 . . . . . . . 128 E CA . 52018 2 104 . 2 . 1 28 28 GLU CB C 13 30.28 0 . . . . . . . 128 E CB . 52018 2 105 . 2 . 1 28 28 GLU N N 15 117.2 0 . . . . . . . 128 E N . 52018 2 106 . 2 . 1 29 29 GLU H H 1 8.545 0 . . . . . . . 129 E H . 52018 2 107 . 2 . 1 29 29 GLU CA C 13 58.18 0 . . . . . . . 129 E CA . 52018 2 108 . 2 . 1 29 29 GLU CB C 13 30.77 0 . . . . . . . 129 E CB . 52018 2 109 . 2 . 1 29 29 GLU N N 15 115 0 . . . . . . . 129 E N . 52018 2 110 . 2 . 1 30 30 ASN H H 1 8.265 0 . . . . . . . 130 N H . 52018 2 111 . 2 . 1 30 30 ASN CA C 13 54.74 0 . . . . . . . 130 N CA . 52018 2 112 . 2 . 1 30 30 ASN CB C 13 40.41 0 . . . . . . . 130 N CB . 52018 2 113 . 2 . 1 30 30 ASN N N 15 114.9 0 . . . . . . . 130 N N . 52018 2 114 . 2 . 1 31 31 LEU H H 1 7.712 0 . . . . . . . 131 L H . 52018 2 115 . 2 . 1 31 31 LEU CA C 13 52.51 0 . . . . . . . 131 L CA . 52018 2 116 . 2 . 1 31 31 LEU CB C 13 42.93 0 . . . . . . . 131 L CB . 52018 2 117 . 2 . 1 31 31 LEU N N 15 121.2 0 . . . . . . . 131 L N . 52018 2 118 . 2 . 1 32 32 PRO CA C 13 64.46 0 . . . . . . . 132 P CA . 52018 2 119 . 2 . 1 32 32 PRO CB C 13 31.14 0 . . . . . . . 132 P CB . 52018 2 120 . 2 . 1 33 33 GLY H H 1 8.979 0 . . . . . . . 133 G H . 52018 2 121 . 2 . 1 33 33 GLY CA C 13 45.67 0 . . . . . . . 133 G CA . 52018 2 122 . 2 . 1 33 33 GLY N N 15 111.3 0 . . . . . . . 133 G N . 52018 2 123 . 2 . 1 34 34 GLN H H 1 8.068 0 . . . . . . . 134 Q H . 52018 2 124 . 2 . 1 34 34 GLN CA C 13 58.36 0 . . . . . . . 134 Q CA . 52018 2 125 . 2 . 1 34 34 GLN CB C 13 30.53 0 . . . . . . . 134 Q CB . 52018 2 126 . 2 . 1 34 34 GLN N N 15 119.2 0 . . . . . . . 134 Q N . 52018 2 127 . 2 . 1 35 35 TYR H H 1 9.096 0 . . . . . . . 135 Y H . 52018 2 128 . 2 . 1 35 35 TYR CA C 13 57.45 0 . . . . . . . 135 Y CA . 52018 2 129 . 2 . 1 35 35 TYR CB C 13 42.66 0 . . . . . . . 135 Y CB . 52018 2 130 . 2 . 1 35 35 TYR N N 15 118 0 . . . . . . . 135 Y N . 52018 2 131 . 2 . 1 36 36 GLU H H 1 8.478 0 . . . . . . . 136 E H . 52018 2 132 . 2 . 1 36 36 GLU CA C 13 54.83 0 . . . . . . . 136 E CA . 52018 2 133 . 2 . 1 36 36 GLU CB C 13 32 0 . . . . . . . 136 E CB . 52018 2 134 . 2 . 1 36 36 GLU N N 15 122.6 0 . . . . . . . 136 E N . 52018 2 135 . 2 . 1 37 37 VAL H H 1 8.876 0 . . . . . . . 137 V H . 52018 2 136 . 2 . 1 37 37 VAL CA C 13 61.96 0 . . . . . . . 137 V CA . 52018 2 137 . 2 . 1 37 37 VAL CB C 13 33.4 0 . . . . . . . 137 V CB . 52018 2 138 . 2 . 1 37 37 VAL N N 15 124.8 0 . . . . . . . 137 V N . 52018 2 139 . 2 . 1 38 38 GLU H H 1 9.148 0 . . . . . . . 138 E H . 52018 2 140 . 2 . 1 38 38 GLU CA C 13 54.61 0 . . . . . . . 138 E CA . 52018 2 141 . 2 . 1 38 38 GLU CB C 13 33.44 0 . . . . . . . 138 E CB . 52018 2 142 . 2 . 1 38 38 GLU N N 15 131.1 0 . . . . . . . 138 E N . 52018 2 143 . 2 . 1 39 39 VAL H H 1 8.557 0 . . . . . . . 139 V H . 52018 2 144 . 2 . 1 39 39 VAL CA C 13 61.12 0 . . . . . . . 139 V CA . 52018 2 145 . 2 . 1 39 39 VAL CB C 13 33.57 0 . . . . . . . 139 V CB . 52018 2 146 . 2 . 1 39 39 VAL N N 15 124.4 0 . . . . . . . 139 V N . 52018 2 147 . 2 . 1 40 40 ILE H H 1 9.146 0 . . . . . . . 140 I H . 52018 2 148 . 2 . 1 40 40 ILE CA C 13 60.08 0 . . . . . . . 140 I CA . 52018 2 149 . 2 . 1 40 40 ILE CB C 13 38.96 0 . . . . . . . 140 I CB . 52018 2 150 . 2 . 1 40 40 ILE N N 15 130.9 0 . . . . . . . 140 I N . 52018 2 151 . 2 . 1 41 41 ASP H H 1 8.669 0 . . . . . . . 141 D H . 52018 2 152 . 2 . 1 41 41 ASP CA C 13 52.41 0 . . . . . . . 141 D CA . 52018 2 153 . 2 . 1 41 41 ASP CB C 13 41.24 0 . . . . . . . 141 D CB . 52018 2 154 . 2 . 1 41 41 ASP N N 15 126.9 0 . . . . . . . 141 D N . 52018 2 155 . 2 . 1 42 42 LEU H H 1 9.524 0 . . . . . . . 142 L H . 52018 2 156 . 2 . 1 42 42 LEU CA C 13 56.29 0 . . . . . . . 142 L CA . 52018 2 157 . 2 . 1 42 42 LEU CB C 13 42.5 0 . . . . . . . 142 L CB . 52018 2 158 . 2 . 1 42 42 LEU N N 15 127.7 0 . . . . . . . 142 L N . 52018 2 159 . 2 . 1 43 43 LYS C C 13 178.288 0 . . . . . . . 143 K C . 52018 2 160 . 2 . 1 43 43 LYS CA C 13 58.538 0 . . . . . . . 143 K CA . 52018 2 161 . 2 . 1 43 43 LYS CB C 13 32.141 0 . . . . . . . 143 K CB . 52018 2 162 . 2 . 1 44 44 GLN H H 1 7.178 0 . . . . . . . 144 Q H . 52018 2 163 . 2 . 1 44 44 GLN C C 13 176.171 0 . . . . . . . 144 Q C . 52018 2 164 . 2 . 1 44 44 GLN CA C 13 56.563 0 . . . . . . . 144 Q CA . 52018 2 165 . 2 . 1 44 44 GLN CB C 13 29.631 0 . . . . . . . 144 Q CB . 52018 2 166 . 2 . 1 44 44 GLN N N 15 115.819 0 . . . . . . . 144 Q N . 52018 2 167 . 2 . 1 45 45 ASN H H 1 7.568 0 . . . . . . . 145 N H . 52018 2 168 . 2 . 1 45 45 ASN CA C 13 51.2 0 . . . . . . . 145 N CA . 52018 2 169 . 2 . 1 45 45 ASN CB C 13 39.712 0 . . . . . . . 145 N CB . 52018 2 170 . 2 . 1 45 45 ASN N N 15 113.704 0 . . . . . . . 145 N N . 52018 2 171 . 2 . 1 47 47 ARG C C 13 178.248 0 . . . . . . . 147 R C . 52018 2 172 . 2 . 1 47 47 ARG CA C 13 58.357 0 . . . . . . . 147 R CA . 52018 2 173 . 2 . 1 47 47 ARG CB C 13 29.399 0 . . . . . . . 147 R CB . 52018 2 174 . 2 . 1 48 48 LEU H H 1 7.597 0 . . . . . . . 148 L H . 52018 2 175 . 2 . 1 48 48 LEU C C 13 177.49 0 . . . . . . . 148 L C . 52018 2 176 . 2 . 1 48 48 LEU CA C 13 56.209 0 . . . . . . . 148 L CA . 52018 2 177 . 2 . 1 48 48 LEU CB C 13 40.831 0 . . . . . . . 148 L CB . 52018 2 178 . 2 . 1 48 48 LEU N N 15 117.646 0 . . . . . . . 148 L N . 52018 2 179 . 2 . 1 49 49 ALA H H 1 7.452 0 . . . . . . . 149 A H . 52018 2 180 . 2 . 1 49 49 ALA C C 13 178.129 0 . . . . . . . 149 A C . 52018 2 181 . 2 . 1 49 49 ALA CA C 13 54.119 0 . . . . . . . 149 A CA . 52018 2 182 . 2 . 1 49 49 ALA CB C 13 19.363 0 . . . . . . . 149 A CB . 52018 2 183 . 2 . 1 49 49 ALA N N 15 120.714 0 . . . . . . . 149 A N . 52018 2 184 . 2 . 1 50 50 LYS H H 1 7.279 0 . . . . . . . 150 K H . 52018 2 185 . 2 . 1 50 50 LYS CA C 13 58.841 0 . . . . . . . 150 K CA . 52018 2 186 . 2 . 1 50 50 LYS CB C 13 32.59 0 . . . . . . . 150 K CB . 52018 2 187 . 2 . 1 50 50 LYS N N 15 115.59 0 . . . . . . . 150 K N . 52018 2 188 . 2 . 1 51 51 GLU C C 13 177.811 0 . . . . . . . 151 E C . 52018 2 189 . 2 . 1 51 51 GLU CA C 13 59.855 0 . . . . . . . 151 E CA . 52018 2 190 . 2 . 1 51 51 GLU CB C 13 29.348 0 . . . . . . . 151 E CB . 52018 2 191 . 2 . 1 52 52 HIS H H 1 8.244 0 . . . . . . . 152 H H . 52018 2 192 . 2 . 1 52 52 HIS C C 13 173.699 0 . . . . . . . 152 H C . 52018 2 193 . 2 . 1 52 52 HIS CA C 13 55.04 0 . . . . . . . 152 H CA . 52018 2 194 . 2 . 1 52 52 HIS CB C 13 30.711 0 . . . . . . . 152 H CB . 52018 2 195 . 2 . 1 52 52 HIS N N 15 114.131 0 . . . . . . . 152 H N . 52018 2 196 . 2 . 1 53 53 SER H H 1 7.613 0 . . . . . . . 153 S H . 52018 2 197 . 2 . 1 53 53 SER CA C 13 58.232 0 . . . . . . . 153 S CA . 52018 2 198 . 2 . 1 53 53 SER CB C 13 60.893 0 . . . . . . . 153 S CB . 52018 2 199 . 2 . 1 53 53 SER N N 15 114.435 0 . . . . . . . 153 S N . 52018 2 200 . 2 . 1 55 55 VAL C C 13 175.42 0 . . . . . . . 155 V C . 52018 2 201 . 2 . 1 55 55 VAL CA C 13 62.287 0 . . . . . . . 155 V CA . 52018 2 202 . 2 . 1 56 56 ALA H H 1 8.264 0 . . . . . . . 156 A H . 52018 2 203 . 2 . 1 56 56 ALA CA C 13 52.144 0 . . . . . . . 156 A CA . 52018 2 204 . 2 . 1 56 56 ALA CB C 13 19.397 0 . . . . . . . 156 A CB . 52018 2 205 . 2 . 1 56 56 ALA N N 15 127.194 0 . . . . . . . 156 A N . 52018 2 206 . 2 . 1 58 58 PRO C C 13 176.446 0 . . . . . . . 158 P C . 52018 2 207 . 2 . 1 58 58 PRO CA C 13 63.185 0 . . . . . . . 158 P CA . 52018 2 208 . 2 . 1 58 58 PRO CB C 13 34.268 0 . . . . . . . 158 P CB . 52018 2 209 . 2 . 1 59 59 THR H H 1 8.095 0 . . . . . . . 159 T H . 52018 2 210 . 2 . 1 59 59 THR C C 13 171.389 0 . . . . . . . 159 T C . 52018 2 211 . 2 . 1 59 59 THR CA C 13 63.968 0 . . . . . . . 159 T CA . 52018 2 212 . 2 . 1 59 59 THR CB C 13 73.609 0 . . . . . . . 159 T CB . 52018 2 213 . 2 . 1 59 59 THR N N 15 114.141 0 . . . . . . . 159 T N . 52018 2 214 . 2 . 1 60 60 LEU H H 1 9.473 0 . . . . . . . 160 L H . 52018 2 215 . 2 . 1 60 60 LEU C C 13 173.993 0 . . . . . . . 160 L C . 52018 2 216 . 2 . 1 60 60 LEU CA C 13 53.287 0 . . . . . . . 160 L CA . 52018 2 217 . 2 . 1 60 60 LEU CB C 13 44.884 0 . . . . . . . 160 L CB . 52018 2 218 . 2 . 1 60 60 LEU N N 15 129.959 0 . . . . . . . 160 L N . 52018 2 219 . 2 . 1 61 61 VAL H H 1 9.892 0 . . . . . . . 161 V H . 52018 2 220 . 2 . 1 61 61 VAL C C 13 175.477 0 . . . . . . . 161 V C . 52018 2 221 . 2 . 1 61 61 VAL CA C 13 60.848 0 . . . . . . . 161 V CA . 52018 2 222 . 2 . 1 61 61 VAL CB C 13 34.682 0 . . . . . . . 161 V CB . 52018 2 223 . 2 . 1 61 61 VAL N N 15 127.13 0 . . . . . . . 161 V N . 52018 2 224 . 2 . 1 62 62 ARG H H 1 9.151 0 . . . . . . . 162 R H . 52018 2 225 . 2 . 1 62 62 ARG CA C 13 55.195 0 . . . . . . . 162 R CA . 52018 2 226 . 2 . 1 62 62 ARG CB C 13 30.922 0 . . . . . . . 162 R CB . 52018 2 227 . 2 . 1 62 62 ARG N N 15 128.566 0 . . . . . . . 162 R N . 52018 2 228 . 2 . 1 63 63 GLU H H 1 8.189 0 . . . . . . . 163 E H . 52018 2 229 . 2 . 1 63 63 GLU CA C 13 58.45 0 . . . . . . . 163 E CA . 52018 2 230 . 2 . 1 63 63 GLU CB C 13 32.182 0 . . . . . . . 163 E CB . 52018 2 231 . 2 . 1 63 63 GLU N N 15 127.356 0 . . . . . . . 163 E N . 52018 2 232 . 2 . 1 64 64 LEU H H 1 7.665 0 . . . . . . . 164 L H . 52018 2 233 . 2 . 1 64 64 LEU CA C 13 52.064 0 . . . . . . . 164 L CA . 52018 2 234 . 2 . 1 64 64 LEU CB C 13 46.346 0 . . . . . . . 164 L CB . 52018 2 235 . 2 . 1 64 64 LEU N N 15 114.713 0 . . . . . . . 164 L N . 52018 2 236 . 2 . 1 70 70 LYS CA C 13 55.403 0 . . . . . . . 170 K CA . 52018 2 237 . 2 . 1 70 70 LYS CB C 13 34.972 0 . . . . . . . 170 K CB . 52018 2 238 . 2 . 1 71 71 ILE H H 1 9.445 0 . . . . . . . 171 I H . 52018 2 239 . 2 . 1 71 71 ILE CA C 13 60.882 0 . . . . . . . 171 I CA . 52018 2 240 . 2 . 1 71 71 ILE CB C 13 40.66 0 . . . . . . . 171 I CB . 52018 2 241 . 2 . 1 71 71 ILE N N 15 125.244 0 . . . . . . . 171 I N . 52018 2 242 . 2 . 1 72 72 ILE H H 1 8.604 0 . . . . . . . 172 I H . 52018 2 243 . 2 . 1 72 72 ILE C C 13 176.494 0 . . . . . . . 172 I C . 52018 2 244 . 2 . 1 72 72 ILE CA C 13 60.965 0 . . . . . . . 172 I CA . 52018 2 245 . 2 . 1 72 72 ILE CB C 13 39.696 0 . . . . . . . 172 I CB . 52018 2 246 . 2 . 1 72 72 ILE N N 15 126.759 0 . . . . . . . 172 I N . 52018 2 247 . 2 . 1 73 73 GLY H H 1 8.071 0 . . . . . . . 173 G H . 52018 2 248 . 2 . 1 73 73 GLY C C 13 171.847 0 . . . . . . . 173 G C . 52018 2 249 . 2 . 1 73 73 GLY CA C 13 44.434 0 . . . . . . . 173 G CA . 52018 2 250 . 2 . 1 73 73 GLY N N 15 112.653 0 . . . . . . . 173 G N . 52018 2 251 . 2 . 1 74 74 ASP H H 1 7.997 0 . . . . . . . 174 D H . 52018 2 252 . 2 . 1 74 74 ASP CA C 13 53.666 0 . . . . . . . 174 D CA . 52018 2 253 . 2 . 1 74 74 ASP CB C 13 40.66 0 . . . . . . . 174 D CB . 52018 2 254 . 2 . 1 74 74 ASP N N 15 115.426 0 . . . . . . . 174 D N . 52018 2 255 . 2 . 1 75 75 LEU H H 1 8.546 0 . . . . . . . 175 L H . 52018 2 256 . 2 . 1 75 75 LEU C C 13 177.672 0 . . . . . . . 175 L C . 52018 2 257 . 2 . 1 75 75 LEU CA C 13 57.653 0 . . . . . . . 175 L CA . 52018 2 258 . 2 . 1 75 75 LEU CB C 13 43.363 0 . . . . . . . 175 L CB . 52018 2 259 . 2 . 1 75 75 LEU N N 15 122.787 0 . . . . . . . 175 L N . 52018 2 260 . 2 . 1 76 76 SER H H 1 8.252 0 . . . . . . . 176 S H . 52018 2 261 . 2 . 1 76 76 SER CA C 13 60.06 0 . . . . . . . 176 S CA . 52018 2 262 . 2 . 1 76 76 SER CB C 13 63.963 0 . . . . . . . 176 S CB . 52018 2 263 . 2 . 1 76 76 SER N N 15 113.492 0 . . . . . . . 176 S N . 52018 2 264 . 2 . 1 77 77 ASP C C 13 175.545 0 . . . . . . . 177 D C . 52018 2 265 . 2 . 1 77 77 ASP CA C 13 52.31 0 . . . . . . . 177 D CA . 52018 2 266 . 2 . 1 77 77 ASP CB C 13 39.372 0 . . . . . . . 177 D CB . 52018 2 267 . 2 . 1 78 78 LYS H H 1 8.007 0 . . . . . . . 178 K H . 52018 2 268 . 2 . 1 78 78 LYS C C 13 177.473 0 . . . . . . . 178 K C . 52018 2 269 . 2 . 1 78 78 LYS CA C 13 60.226 0 . . . . . . . 178 K CA . 52018 2 270 . 2 . 1 78 78 LYS CB C 13 32.62 0 . . . . . . . 178 K CB . 52018 2 271 . 2 . 1 78 78 LYS N N 15 124.957 0 . . . . . . . 178 K N . 52018 2 272 . 2 . 1 79 79 GLU H H 1 8.331 0 . . . . . . . 179 E H . 52018 2 273 . 2 . 1 79 79 GLU C C 13 178.864 0 . . . . . . . 179 E C . 52018 2 274 . 2 . 1 79 79 GLU CA C 13 59.737 0 . . . . . . . 179 E CA . 52018 2 275 . 2 . 1 79 79 GLU CB C 13 28.896 0 . . . . . . . 179 E CB . 52018 2 276 . 2 . 1 79 79 GLU N N 15 117.113 0 . . . . . . . 179 E N . 52018 2 277 . 2 . 1 80 80 GLN H H 1 7.541 0 . . . . . . . 180 Q H . 52018 2 278 . 2 . 1 80 80 GLN CA C 13 58.246 0 . . . . . . . 180 Q CA . 52018 2 279 . 2 . 1 80 80 GLN CB C 13 28.562 0 . . . . . . . 180 Q CB . 52018 2 280 . 2 . 1 80 80 GLN N N 15 118.09 0 . . . . . . . 180 Q N . 52018 2 281 . 2 . 1 81 81 VAL CA C 13 67.213 0 . . . . . . . 181 V CA . 52018 2 282 . 2 . 1 81 81 VAL CB C 13 31.868 0 . . . . . . . 181 V CB . 52018 2 283 . 2 . 1 82 82 LEU H H 1 8.317 0 . . . . . . . 182 L H . 52018 2 284 . 2 . 1 82 82 LEU C C 13 179.533 0 . . . . . . . 182 L C . 52018 2 285 . 2 . 1 82 82 LEU CA C 13 58.67 0 . . . . . . . 182 L CA . 52018 2 286 . 2 . 1 82 82 LEU CB C 13 41.432 0 . . . . . . . 182 L CB . 52018 2 287 . 2 . 1 82 82 LEU N N 15 118.21 0 . . . . . . . 182 L N . 52018 2 288 . 2 . 1 83 83 VAL H H 1 7.973 0 . . . . . . . 183 V H . 52018 2 289 . 2 . 1 83 83 VAL C C 13 178.301 0 . . . . . . . 183 V C . 52018 2 290 . 2 . 1 83 83 VAL CA C 13 66.213 0 . . . . . . . 183 V CA . 52018 2 291 . 2 . 1 83 83 VAL CB C 13 31.643 0 . . . . . . . 183 V CB . 52018 2 292 . 2 . 1 83 83 VAL N N 15 117.342 0 . . . . . . . 183 V N . 52018 2 293 . 2 . 1 84 84 ASN H H 1 7.693 0 . . . . . . . 184 N H . 52018 2 294 . 2 . 1 84 84 ASN CA C 13 56.329 0 . . . . . . . 184 N CA . 52018 2 295 . 2 . 1 84 84 ASN CB C 13 40.482 0 . . . . . . . 184 N CB . 52018 2 296 . 2 . 1 84 84 ASN N N 15 118.588 0 . . . . . . . 184 N N . 52018 2 297 . 2 . 1 85 85 LEU H H 1 8.058 0 . . . . . . . 185 L H . 52018 2 298 . 2 . 1 85 85 LEU C C 13 178.25 0 . . . . . . . 185 L C . 52018 2 299 . 2 . 1 85 85 LEU CA C 13 56.214 0 . . . . . . . 185 L CA . 52018 2 300 . 2 . 1 85 85 LEU CB C 13 42.23 0 . . . . . . . 185 L CB . 52018 2 301 . 2 . 1 85 85 LEU N N 15 116.928 0 . . . . . . . 185 L N . 52018 2 302 . 2 . 1 86 86 LYS H H 1 7.711 0 . . . . . . . 186 K H . 52018 2 303 . 2 . 1 86 86 LYS C C 13 176.744 0 . . . . . . . 186 K C . 52018 2 304 . 2 . 1 86 86 LYS CA C 13 57.458 0 . . . . . . . 186 K CA . 52018 2 305 . 2 . 1 86 86 LYS CB C 13 32.9 0 . . . . . . . 186 K CB . 52018 2 306 . 2 . 1 86 86 LYS N N 15 118.943 0 . . . . . . . 186 K N . 52018 2 307 . 2 . 1 87 87 MET H H 1 7.882 0 . . . . . . . 187 M H . 52018 2 308 . 2 . 1 87 87 MET C C 13 176.206 0 . . . . . . . 187 M C . 52018 2 309 . 2 . 1 87 87 MET CA C 13 56.371 0 . . . . . . . 187 M CA . 52018 2 310 . 2 . 1 87 87 MET CB C 13 33.14 0 . . . . . . . 187 M CB . 52018 2 311 . 2 . 1 87 87 MET N N 15 121.163 0 . . . . . . . 187 M N . 52018 2 312 . 2 . 1 88 88 ASP H H 1 8.571 0 . . . . . . . 188 D H . 52018 2 313 . 2 . 1 88 88 ASP C C 13 175.587 0 . . . . . . . 188 D C . 52018 2 314 . 2 . 1 88 88 ASP CA C 13 55.138 0 . . . . . . . 188 D CA . 52018 2 315 . 2 . 1 88 88 ASP CB C 13 41.038 0 . . . . . . . 188 D CB . 52018 2 316 . 2 . 1 88 88 ASP N N 15 119.588 0 . . . . . . . 188 D N . 52018 2 317 . 2 . 1 89 89 MET H H 1 7.986 0 . . . . . . . 189 M H . 52018 2 318 . 2 . 1 89 89 MET C C 13 175.21 0 . . . . . . . 189 M C . 52018 2 319 . 2 . 1 89 89 MET CA C 13 55.631 0 . . . . . . . 189 M CA . 52018 2 320 . 2 . 1 89 89 MET CB C 13 33.57 0 . . . . . . . 189 M CB . 52018 2 321 . 2 . 1 89 89 MET N N 15 118.808 0 . . . . . . . 189 M N . 52018 2 322 . 2 . 1 90 90 GLU H H 1 7.987 0 . . . . . . . 190 E H . 52018 2 323 . 2 . 1 90 90 GLU CA C 13 58.148 0 . . . . . . . 190 E CA . 52018 2 324 . 2 . 1 90 90 GLU CB C 13 31.148 0 . . . . . . . 190 E CB . 52018 2 325 . 2 . 1 90 90 GLU N N 15 126.472 0 . . . . . . . 190 E N . 52018 2 stop_ save_