data_52017 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52017 _Entry.Title ; KaiBRS-3m ; _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 'Backbone resonance assignment' _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 . . . . 52017 2 Adedolapo Ojoawo . M. . 0000-0003-3961-8935 52017 3 Renee Otten . . . . 52017 4 Julia Apitz . . . . 52017 5 Warintha Pitsawong . . . . 52017 6 Sergei Ovchinnikov . . . . 52017 7 Lucy Colwell . . . . 52017 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Howard Hughes Medical Institute' . 52017 2 . 'Brandeis University' . 52017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 253 52017 '15N chemical shifts' 83 52017 '1H chemical shifts' 83 52017 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' 52017 1 . . 2023-11-28 2023-07-08 original author 'original release' 52017 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52018 'KaiB RS wt' 52017 BMRB 52019 'KaiB TV' 52017 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52017 _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 . . . . 52017 1 2 Adedolapo Ojoawo . M. . . 52017 1 3 Renee Otten . . . . 52017 1 4 Julia Apitz . . . . 52017 1 5 Warintra Pitsawong . . . . 52017 1 6 M. Homberger . . . . 52017 1 7 Sergey Ovchinnikov . . . . 52017 1 8 Lucy Colwell . . . . 52017 1 9 D. Kern . . . . 52017 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Computational biology and bioinformatics' 52017 1 'NMR spectroscopy' 52017 1 'Protein folding' 52017 1 'Protein structure predictions' 52017 1 'Structural biology' 52017 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52017 _Assembly.ID 1 _Assembly.Name KaiB-RS-3m _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 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 KaiB-RS-3m 1 $entity_1 . . yes native no no . . . 52017 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Circadian clock' 52017 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52017 _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 VRELPVPRRKIIGDLSDKEQ VLDALKMDME ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 'I68R, V83D, N84A' _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 . 'circadian clock KaiB family protein' . . . . . . . . . . . . . . 52017 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'circadian rhythm' 52017 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 . 52017 1 2 . GLY . 52017 1 3 . ARG . 52017 1 4 . ARG . 52017 1 5 . LEU . 52017 1 6 . VAL . 52017 1 7 . LEU . 52017 1 8 . TYR . 52017 1 9 . VAL . 52017 1 10 . ALA . 52017 1 11 . GLY . 52017 1 12 . GLN . 52017 1 13 . THR . 52017 1 14 . PRO . 52017 1 15 . LYS . 52017 1 16 . SER . 52017 1 17 . LEU . 52017 1 18 . ALA . 52017 1 19 . ALA . 52017 1 20 . ILE . 52017 1 21 . SER . 52017 1 22 . ASN . 52017 1 23 . LEU . 52017 1 24 . ARG . 52017 1 25 . ARG . 52017 1 26 . ILE . 52017 1 27 . CYS . 52017 1 28 . GLU . 52017 1 29 . GLU . 52017 1 30 . ASN . 52017 1 31 . LEU . 52017 1 32 . PRO . 52017 1 33 . GLY . 52017 1 34 . GLN . 52017 1 35 . TYR . 52017 1 36 . GLU . 52017 1 37 . VAL . 52017 1 38 . GLU . 52017 1 39 . VAL . 52017 1 40 . ILE . 52017 1 41 . ASP . 52017 1 42 . LEU . 52017 1 43 . LYS . 52017 1 44 . GLN . 52017 1 45 . ASN . 52017 1 46 . PRO . 52017 1 47 . ARG . 52017 1 48 . LEU . 52017 1 49 . ALA . 52017 1 50 . LYS . 52017 1 51 . GLU . 52017 1 52 . HIS . 52017 1 53 . SER . 52017 1 54 . ILE . 52017 1 55 . VAL . 52017 1 56 . ALA . 52017 1 57 . ILE . 52017 1 58 . PRO . 52017 1 59 . THR . 52017 1 60 . LEU . 52017 1 61 . VAL . 52017 1 62 . ARG . 52017 1 63 . GLU . 52017 1 64 . LEU . 52017 1 65 . PRO . 52017 1 66 . VAL . 52017 1 67 . PRO . 52017 1 68 . ARG . 52017 1 69 . ARG . 52017 1 70 . LYS . 52017 1 71 . ILE . 52017 1 72 . ILE . 52017 1 73 . GLY . 52017 1 74 . ASP . 52017 1 75 . LEU . 52017 1 76 . SER . 52017 1 77 . ASP . 52017 1 78 . LYS . 52017 1 79 . GLU . 52017 1 80 . GLN . 52017 1 81 . VAL . 52017 1 82 . LEU . 52017 1 83 . ASP . 52017 1 84 . ALA . 52017 1 85 . LEU . 52017 1 86 . LYS . 52017 1 87 . MET . 52017 1 88 . ASP . 52017 1 89 . MET . 52017 1 90 . GLU . 52017 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 52017 1 . GLY 2 2 52017 1 . ARG 3 3 52017 1 . ARG 4 4 52017 1 . LEU 5 5 52017 1 . VAL 6 6 52017 1 . LEU 7 7 52017 1 . TYR 8 8 52017 1 . VAL 9 9 52017 1 . ALA 10 10 52017 1 . GLY 11 11 52017 1 . GLN 12 12 52017 1 . THR 13 13 52017 1 . PRO 14 14 52017 1 . LYS 15 15 52017 1 . SER 16 16 52017 1 . LEU 17 17 52017 1 . ALA 18 18 52017 1 . ALA 19 19 52017 1 . ILE 20 20 52017 1 . SER 21 21 52017 1 . ASN 22 22 52017 1 . LEU 23 23 52017 1 . ARG 24 24 52017 1 . ARG 25 25 52017 1 . ILE 26 26 52017 1 . CYS 27 27 52017 1 . GLU 28 28 52017 1 . GLU 29 29 52017 1 . ASN 30 30 52017 1 . LEU 31 31 52017 1 . PRO 32 32 52017 1 . GLY 33 33 52017 1 . GLN 34 34 52017 1 . TYR 35 35 52017 1 . GLU 36 36 52017 1 . VAL 37 37 52017 1 . GLU 38 38 52017 1 . VAL 39 39 52017 1 . ILE 40 40 52017 1 . ASP 41 41 52017 1 . LEU 42 42 52017 1 . LYS 43 43 52017 1 . GLN 44 44 52017 1 . ASN 45 45 52017 1 . PRO 46 46 52017 1 . ARG 47 47 52017 1 . LEU 48 48 52017 1 . ALA 49 49 52017 1 . LYS 50 50 52017 1 . GLU 51 51 52017 1 . HIS 52 52 52017 1 . SER 53 53 52017 1 . ILE 54 54 52017 1 . VAL 55 55 52017 1 . ALA 56 56 52017 1 . ILE 57 57 52017 1 . PRO 58 58 52017 1 . THR 59 59 52017 1 . LEU 60 60 52017 1 . VAL 61 61 52017 1 . ARG 62 62 52017 1 . GLU 63 63 52017 1 . LEU 64 64 52017 1 . PRO 65 65 52017 1 . VAL 66 66 52017 1 . PRO 67 67 52017 1 . ARG 68 68 52017 1 . ARG 69 69 52017 1 . LYS 70 70 52017 1 . ILE 71 71 52017 1 . ILE 72 72 52017 1 . GLY 73 73 52017 1 . ASP 74 74 52017 1 . LEU 75 75 52017 1 . SER 76 76 52017 1 . ASP 77 77 52017 1 . LYS 78 78 52017 1 . GLU 79 79 52017 1 . GLN 80 80 52017 1 . VAL 81 81 52017 1 . LEU 82 82 52017 1 . ASP 83 83 52017 1 . ALA 84 84 52017 1 . LEU 85 85 52017 1 . LYS 86 86 52017 1 . MET 87 87 52017 1 . ASP 88 88 52017 1 . MET 89 89 52017 1 . GLU 90 90 52017 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 52017 _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 . 52017 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 52017 _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 . . . 52017 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52017 _Sample.ID 1 _Sample.Name KaiB-RS-3m _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-RS-3m '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.8 . . mM . . . . 52017 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 52017 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'triple mutant (3m)' _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 52017 1 pH 6.5 . pH 52017 1 temperature 308 . K 52017 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52017 _Software.ID 1 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52017 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52017 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52017 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52017 _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 . 52017 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52017 _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' . 52017 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52017 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52017 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 52017 _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 52017 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance NEO 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'AVANCE NEO' _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 52017 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52017 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52017 1 3 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52017 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52017 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52017 1 6 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52017 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 52017 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name solvent _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 . . . . na 0.0001 na direct 1 . . . . . 52017 1 H 1 water protons . . . . ppm 0.0001 na direct 1 . . . . . 52017 1 N 15 na na . . . . na 0.0001 na direct 1 . . . . . 52017 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 52017 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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 3 '3D CBCACONH' . . . 52017 1 4 '3D HNCA' . . . 52017 1 5 '3D HNCACB' . . . 52017 1 6 '3D HN(CO)CA' . . . 52017 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 2 $software_2 . . 52017 1 3 $software_3 . . 52017 1 4 $software_4 . . 52017 1 5 $software_5 . . 52017 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 8.393 0 . . . . . . . 1 M H . 52017 1 2 . 1 . 1 1 1 MET C C 13 176.497 0 . . . . . . . 1 M C . 52017 1 3 . 1 . 1 1 1 MET CA C 13 55.549 0 . . . . . . . 1 M CA . 52017 1 4 . 1 . 1 1 1 MET CB C 13 33.066 0 . . . . . . . 1 M CB . 52017 1 5 . 1 . 1 1 1 MET N N 15 119.357 0 . . . . . . . 1 M N . 52017 1 6 . 1 . 1 2 2 GLY H H 1 8.308 0 . . . . . . . 2 G H . 52017 1 7 . 1 . 1 2 2 GLY C C 13 173.198 0 . . . . . . . 2 G C . 52017 1 8 . 1 . 1 2 2 GLY CA C 13 45.615 0 . . . . . . . 2 G CA . 52017 1 9 . 1 . 1 2 2 GLY N N 15 109.406 0 . . . . . . . 2 G N . 52017 1 10 . 1 . 1 3 3 ARG H H 1 7.69 0 . . . . . . . 3 R H . 52017 1 11 . 1 . 1 3 3 ARG C C 13 175.693 0 . . . . . . . 3 R C . 52017 1 12 . 1 . 1 3 3 ARG CA C 13 55.35 0 . . . . . . . 3 R CA . 52017 1 13 . 1 . 1 3 3 ARG CB C 13 32.374 0 . . . . . . . 3 R CB . 52017 1 14 . 1 . 1 3 3 ARG N N 15 119.148 0 . . . . . . . 3 R N . 52017 1 15 . 1 . 1 4 4 ARG H H 1 9.056 0 . . . . . . . 4 R H . 52017 1 16 . 1 . 1 4 4 ARG C C 13 174.049 0 . . . . . . . 4 R C . 52017 1 17 . 1 . 1 4 4 ARG CA C 13 56.168 0 . . . . . . . 4 R CA . 52017 1 18 . 1 . 1 4 4 ARG CB C 13 34.245 0 . . . . . . . 4 R CB . 52017 1 19 . 1 . 1 4 4 ARG N N 15 124.862 0 . . . . . . . 4 R N . 52017 1 20 . 1 . 1 5 5 LEU H H 1 9.108 0 . . . . . . . 5 L H . 52017 1 21 . 1 . 1 5 5 LEU C C 13 174.794 0 . . . . . . . 5 L C . 52017 1 22 . 1 . 1 5 5 LEU CA C 13 52.871 0 . . . . . . . 5 L CA . 52017 1 23 . 1 . 1 5 5 LEU CB C 13 44.777 0 . . . . . . . 5 L CB . 52017 1 24 . 1 . 1 5 5 LEU N N 15 127.258 0 . . . . . . . 5 L N . 52017 1 25 . 1 . 1 6 6 VAL H H 1 9.054 0 . . . . . . . 6 V H . 52017 1 26 . 1 . 1 6 6 VAL C C 13 173.604 0 . . . . . . . 6 V C . 52017 1 27 . 1 . 1 6 6 VAL CA C 13 60.6 0 . . . . . . . 6 V CA . 52017 1 28 . 1 . 1 6 6 VAL CB C 13 34.215 0 . . . . . . . 6 V CB . 52017 1 29 . 1 . 1 6 6 VAL N N 15 121.8 0 . . . . . . . 6 V N . 52017 1 30 . 1 . 1 7 7 LEU H H 1 8.824 0 . . . . . . . 7 L H . 52017 1 31 . 1 . 1 7 7 LEU C C 13 173.7 0 . . . . . . . 7 L C . 52017 1 32 . 1 . 1 7 7 LEU CA C 13 52.672 0 . . . . . . . 7 L CA . 52017 1 33 . 1 . 1 7 7 LEU CB C 13 44.418 0 . . . . . . . 7 L CB . 52017 1 34 . 1 . 1 7 7 LEU N N 15 128.921 0 . . . . . . . 7 L N . 52017 1 35 . 1 . 1 8 8 TYR H H 1 9.368 0 . . . . . . . 8 Y H . 52017 1 36 . 1 . 1 8 8 TYR C C 13 175.739 0 . . . . . . . 8 Y C . 52017 1 37 . 1 . 1 8 8 TYR CA C 13 57.734 0 . . . . . . . 8 Y CA . 52017 1 38 . 1 . 1 8 8 TYR CB C 13 39.392 0 . . . . . . . 8 Y CB . 52017 1 39 . 1 . 1 8 8 TYR N N 15 126.529 0 . . . . . . . 8 Y N . 52017 1 40 . 1 . 1 9 9 VAL H H 1 8.734 0 . . . . . . . 9 V H . 52017 1 41 . 1 . 1 9 9 VAL C C 13 173.776 0 . . . . . . . 9 V C . 52017 1 42 . 1 . 1 9 9 VAL CA C 13 58.796 0 . . . . . . . 9 V CA . 52017 1 43 . 1 . 1 9 9 VAL CB C 13 35.27 0 . . . . . . . 9 V CB . 52017 1 44 . 1 . 1 9 9 VAL N N 15 113.219 0 . . . . . . . 9 V N . 52017 1 45 . 1 . 1 10 10 ALA H H 1 7.996 0 . . . . . . . 10 A H . 52017 1 46 . 1 . 1 10 10 ALA C C 13 176.237 0 . . . . . . . 10 A C . 52017 1 47 . 1 . 1 10 10 ALA CA C 13 51.422 0 . . . . . . . 10 A CA . 52017 1 48 . 1 . 1 10 10 ALA CB C 13 19.654 0 . . . . . . . 10 A CB . 52017 1 49 . 1 . 1 10 10 ALA N N 15 120.905 0 . . . . . . . 10 A N . 52017 1 50 . 1 . 1 11 11 GLY H H 1 9.277 0 . . . . . . . 11 G H . 52017 1 51 . 1 . 1 11 11 GLY C C 13 172.99 0 . . . . . . . 11 G C . 52017 1 52 . 1 . 1 11 11 GLY CA C 13 45.996 0 . . . . . . . 11 G CA . 52017 1 53 . 1 . 1 11 11 GLY N N 15 113.994 0 . . . . . . . 11 G N . 52017 1 54 . 1 . 1 12 12 GLN H H 1 8.481 0 . . . . . . . 12 Q H . 52017 1 55 . 1 . 1 12 12 GLN C C 13 175.488 0 . . . . . . . 12 Q C . 52017 1 56 . 1 . 1 12 12 GLN CA C 13 54.431 0 . . . . . . . 12 Q CA . 52017 1 57 . 1 . 1 12 12 GLN CB C 13 27.831 0 . . . . . . . 12 Q CB . 52017 1 58 . 1 . 1 12 12 GLN N N 15 121.294 0 . . . . . . . 12 Q N . 52017 1 59 . 1 . 1 13 13 THR H H 1 7.344 0 . . . . . . . 13 T H . 52017 1 60 . 1 . 1 13 13 THR CA C 13 59.666 0 . . . . . . . 13 T CA . 52017 1 61 . 1 . 1 13 13 THR CB C 13 68.893 0 . . . . . . . 13 T CB . 52017 1 62 . 1 . 1 13 13 THR N N 15 111.057 0 . . . . . . . 13 T N . 52017 1 63 . 1 . 1 14 14 PRO C C 13 179.852 0 . . . . . . . 14 P C . 52017 1 64 . 1 . 1 14 14 PRO CA C 13 66.703 0 . . . . . . . 14 P CA . 52017 1 65 . 1 . 1 14 14 PRO CB C 13 31.98 0 . . . . . . . 14 P CB . 52017 1 66 . 1 . 1 15 15 LYS H H 1 8.509 0 . . . . . . . 15 K H . 52017 1 67 . 1 . 1 15 15 LYS C C 13 179.064 0 . . . . . . . 15 K C . 52017 1 68 . 1 . 1 15 15 LYS CA C 13 59.698 0 . . . . . . . 15 K CA . 52017 1 69 . 1 . 1 15 15 LYS CB C 13 32.735 0 . . . . . . . 15 K CB . 52017 1 70 . 1 . 1 15 15 LYS N N 15 116.327 0 . . . . . . . 15 K N . 52017 1 71 . 1 . 1 16 16 SER H H 1 7.625 0 . . . . . . . 16 S H . 52017 1 72 . 1 . 1 16 16 SER C C 13 175.214 0 . . . . . . . 16 S C . 52017 1 73 . 1 . 1 16 16 SER CA C 13 63.55 0 . . . . . . . 16 S CA . 52017 1 74 . 1 . 1 16 16 SER N N 15 117.109 0 . . . . . . . 16 S N . 52017 1 75 . 1 . 1 17 17 LEU H H 1 8.344 0 . . . . . . . 17 L H . 52017 1 76 . 1 . 1 17 17 LEU C C 13 180.268 0 . . . . . . . 17 L C . 52017 1 77 . 1 . 1 17 17 LEU CA C 13 57.929 0 . . . . . . . 17 L CA . 52017 1 78 . 1 . 1 17 17 LEU CB C 13 41.155 0 . . . . . . . 17 L CB . 52017 1 79 . 1 . 1 17 17 LEU N N 15 120.603 0 . . . . . . . 17 L N . 52017 1 80 . 1 . 1 18 18 ALA H H 1 8.041 0 . . . . . . . 18 A H . 52017 1 81 . 1 . 1 18 18 ALA C C 13 178.796 0 . . . . . . . 18 A C . 52017 1 82 . 1 . 1 18 18 ALA CA C 13 54.874 0 . . . . . . . 18 A CA . 52017 1 83 . 1 . 1 18 18 ALA CB C 13 18.134 0 . . . . . . . 18 A CB . 52017 1 84 . 1 . 1 18 18 ALA N N 15 122.029 0 . . . . . . . 18 A N . 52017 1 85 . 1 . 1 19 19 ALA H H 1 7.76 0 . . . . . . . 19 A H . 52017 1 86 . 1 . 1 19 19 ALA C C 13 179.164 0 . . . . . . . 19 A C . 52017 1 87 . 1 . 1 19 19 ALA CA C 13 55.32 0 . . . . . . . 19 A CA . 52017 1 88 . 1 . 1 19 19 ALA CB C 13 18.627 0 . . . . . . . 19 A CB . 52017 1 89 . 1 . 1 19 19 ALA N N 15 120.56 0 . . . . . . . 19 A N . 52017 1 90 . 1 . 1 20 20 ILE H H 1 7.935 0 . . . . . . . 20 I H . 52017 1 91 . 1 . 1 20 20 ILE C C 13 178.145 0 . . . . . . . 20 I C . 52017 1 92 . 1 . 1 20 20 ILE CA C 13 65.794 0 . . . . . . . 20 I CA . 52017 1 93 . 1 . 1 20 20 ILE CB C 13 39.092 0 . . . . . . . 20 I CB . 52017 1 94 . 1 . 1 20 20 ILE N N 15 116.799 0 . . . . . . . 20 I N . 52017 1 95 . 1 . 1 21 21 SER H H 1 7.84 0 . . . . . . . 21 S H . 52017 1 96 . 1 . 1 21 21 SER C C 13 177.363 0 . . . . . . . 21 S C . 52017 1 97 . 1 . 1 21 21 SER CA C 13 61.597 0 . . . . . . . 21 S CA . 52017 1 98 . 1 . 1 21 21 SER CB C 13 62.918 0 . . . . . . . 21 S CB . 52017 1 99 . 1 . 1 21 21 SER N N 15 113.696 0 . . . . . . . 21 S N . 52017 1 100 . 1 . 1 22 22 ASN H H 1 8.85 0 . . . . . . . 22 N H . 52017 1 101 . 1 . 1 22 22 ASN C C 13 177.558 0 . . . . . . . 22 N C . 52017 1 102 . 1 . 1 22 22 ASN CA C 13 55.736 0 . . . . . . . 22 N CA . 52017 1 103 . 1 . 1 22 22 ASN CB C 13 38.004 0 . . . . . . . 22 N CB . 52017 1 104 . 1 . 1 22 22 ASN N N 15 120.383 0 . . . . . . . 22 N N . 52017 1 105 . 1 . 1 23 23 LEU H H 1 8.528 0 . . . . . . . 23 L H . 52017 1 106 . 1 . 1 23 23 LEU C C 13 178.408 0 . . . . . . . 23 L C . 52017 1 107 . 1 . 1 23 23 LEU CA C 13 57.69 0 . . . . . . . 23 L CA . 52017 1 108 . 1 . 1 23 23 LEU CB C 13 41.367 0 . . . . . . . 23 L CB . 52017 1 109 . 1 . 1 23 23 LEU N N 15 120.725 0 . . . . . . . 23 L N . 52017 1 110 . 1 . 1 24 24 ARG H H 1 8.166 0 . . . . . . . 24 R H . 52017 1 111 . 1 . 1 24 24 ARG C C 13 178.565 0 . . . . . . . 24 R C . 52017 1 112 . 1 . 1 24 24 ARG CA C 13 59.884 0 . . . . . . . 24 R CA . 52017 1 113 . 1 . 1 24 24 ARG CB C 13 29.446 0 . . . . . . . 24 R CB . 52017 1 114 . 1 . 1 24 24 ARG N N 15 118.187 0 . . . . . . . 24 R N . 52017 1 115 . 1 . 1 25 25 ARG H H 1 7.742 0 . . . . . . . 25 R H . 52017 1 116 . 1 . 1 25 25 ARG C C 13 178.52 0 . . . . . . . 25 R C . 52017 1 117 . 1 . 1 25 25 ARG CA C 13 59.696 0 . . . . . . . 25 R CA . 52017 1 118 . 1 . 1 25 25 ARG CB C 13 29.846 0 . . . . . . . 25 R CB . 52017 1 119 . 1 . 1 25 25 ARG N N 15 118.118 0 . . . . . . . 25 R N . 52017 1 120 . 1 . 1 26 26 ILE H H 1 8.126 0 . . . . . . . 26 I H . 52017 1 121 . 1 . 1 26 26 ILE C C 13 179.467 0 . . . . . . . 26 I C . 52017 1 122 . 1 . 1 26 26 ILE CA C 13 64.983 0 . . . . . . . 26 I CA . 52017 1 123 . 1 . 1 26 26 ILE CB C 13 38.589 0 . . . . . . . 26 I CB . 52017 1 124 . 1 . 1 26 26 ILE N N 15 119.43 0 . . . . . . . 26 I N . 52017 1 125 . 1 . 1 27 27 CYS H H 1 8.391 0 . . . . . . . 27 C H . 52017 1 126 . 1 . 1 27 27 CYS C C 13 175.568 0 . . . . . . . 27 C C . 52017 1 127 . 1 . 1 27 27 CYS CA C 13 64.886 0 . . . . . . . 27 C CA . 52017 1 128 . 1 . 1 27 27 CYS CB C 13 26.851 0 . . . . . . . 27 C CB . 52017 1 129 . 1 . 1 27 27 CYS N N 15 117.65 0 . . . . . . . 27 C N . 52017 1 130 . 1 . 1 28 28 GLU H H 1 8.099 0 . . . . . . . 28 E H . 52017 1 131 . 1 . 1 28 28 GLU C C 13 178.074 0 . . . . . . . 28 E C . 52017 1 132 . 1 . 1 28 28 GLU CA C 13 58.685 0 . . . . . . . 28 E CA . 52017 1 133 . 1 . 1 28 28 GLU CB C 13 30.355 0 . . . . . . . 28 E CB . 52017 1 134 . 1 . 1 28 28 GLU N N 15 116.548 0 . . . . . . . 28 E N . 52017 1 135 . 1 . 1 29 29 GLU H H 1 8.379 0 . . . . . . . 29 E H . 52017 1 136 . 1 . 1 29 29 GLU C C 13 177.714 0 . . . . . . . 29 E C . 52017 1 137 . 1 . 1 29 29 GLU CA C 13 58.008 0 . . . . . . . 29 E CA . 52017 1 138 . 1 . 1 29 29 GLU CB C 13 30.716 0 . . . . . . . 29 E CB . 52017 1 139 . 1 . 1 29 29 GLU N N 15 114.344 0 . . . . . . . 29 E N . 52017 1 140 . 1 . 1 30 30 ASN H H 1 7.833 0 . . . . . . . 30 N H . 52017 1 141 . 1 . 1 30 30 ASN C C 13 174.653 0 . . . . . . . 30 N C . 52017 1 142 . 1 . 1 30 30 ASN CA C 13 55.609 0 . . . . . . . 30 N CA . 52017 1 143 . 1 . 1 30 30 ASN CB C 13 42.112 0 . . . . . . . 30 N CB . 52017 1 144 . 1 . 1 30 30 ASN N N 15 114.012 0 . . . . . . . 30 N N . 52017 1 145 . 1 . 1 31 31 LEU H H 1 7.978 0 . . . . . . . 31 L H . 52017 1 146 . 1 . 1 31 31 LEU CA C 13 52.377 0 . . . . . . . 31 L CA . 52017 1 147 . 1 . 1 31 31 LEU CB C 13 43.522 0 . . . . . . . 31 L CB . 52017 1 148 . 1 . 1 31 31 LEU N N 15 119.752 0 . . . . . . . 31 L N . 52017 1 149 . 1 . 1 32 32 PRO C C 13 179.588 0 . . . . . . . 32 P C . 52017 1 150 . 1 . 1 32 32 PRO CA C 13 64.541 0 . . . . . . . 32 P CA . 52017 1 151 . 1 . 1 32 32 PRO CB C 13 30.809 0 . . . . . . . 32 P CB . 52017 1 152 . 1 . 1 33 33 GLY H H 1 8.84 0 . . . . . . . 33 G H . 52017 1 153 . 1 . 1 33 33 GLY C C 13 174.764 0 . . . . . . . 33 G C . 52017 1 154 . 1 . 1 33 33 GLY CA C 13 45.935 0 . . . . . . . 33 G CA . 52017 1 155 . 1 . 1 33 33 GLY N N 15 110.821 0 . . . . . . . 33 G N . 52017 1 156 . 1 . 1 34 34 GLN H H 1 7.8 0 . . . . . . . 34 Q H . 52017 1 157 . 1 . 1 34 34 GLN C C 13 175.62 0 . . . . . . . 34 Q C . 52017 1 158 . 1 . 1 34 34 GLN CA C 13 57.858 0 . . . . . . . 34 Q CA . 52017 1 159 . 1 . 1 34 34 GLN CB C 13 30.115 0 . . . . . . . 34 Q CB . 52017 1 160 . 1 . 1 34 34 GLN N N 15 118.161 0 . . . . . . . 34 Q N . 52017 1 161 . 1 . 1 35 35 TYR H H 1 8.77 0 . . . . . . . 35 Y H . 52017 1 162 . 1 . 1 35 35 TYR C C 13 176.003 0 . . . . . . . 35 Y C . 52017 1 163 . 1 . 1 35 35 TYR CA C 13 57.878 0 . . . . . . . 35 Y CA . 52017 1 164 . 1 . 1 35 35 TYR CB C 13 41.656 0 . . . . . . . 35 Y CB . 52017 1 165 . 1 . 1 35 35 TYR N N 15 116.207 0 . . . . . . . 35 Y N . 52017 1 166 . 1 . 1 36 36 GLU H H 1 8.156 0 . . . . . . . 36 E H . 52017 1 167 . 1 . 1 36 36 GLU C C 13 175.123 0 . . . . . . . 36 E C . 52017 1 168 . 1 . 1 36 36 GLU CA C 13 55.65 0 . . . . . . . 36 E CA . 52017 1 169 . 1 . 1 36 36 GLU CB C 13 31.436 0 . . . . . . . 36 E CB . 52017 1 170 . 1 . 1 36 36 GLU N N 15 121.911 0 . . . . . . . 36 E N . 52017 1 171 . 1 . 1 37 37 VAL H H 1 8.546 0 . . . . . . . 37 V H . 52017 1 172 . 1 . 1 37 37 VAL C C 13 175.182 0 . . . . . . . 37 V C . 52017 1 173 . 1 . 1 37 37 VAL CA C 13 61.384 0 . . . . . . . 37 V CA . 52017 1 174 . 1 . 1 37 37 VAL CB C 13 34.518 0 . . . . . . . 37 V CB . 52017 1 175 . 1 . 1 37 37 VAL N N 15 124.161 0 . . . . . . . 37 V N . 52017 1 176 . 1 . 1 38 38 GLU H H 1 8.639 0 . . . . . . . 38 E H . 52017 1 177 . 1 . 1 38 38 GLU C C 13 173.572 0 . . . . . . . 38 E C . 52017 1 178 . 1 . 1 38 38 GLU CA C 13 54.719 0 . . . . . . . 38 E CA . 52017 1 179 . 1 . 1 38 38 GLU CB C 13 32.804 0 . . . . . . . 38 E CB . 52017 1 180 . 1 . 1 38 38 GLU N N 15 129.618 0 . . . . . . . 38 E N . 52017 1 181 . 1 . 1 39 39 VAL H H 1 8.459 0 . . . . . . . 39 V H . 52017 1 182 . 1 . 1 39 39 VAL C C 13 175.902 0 . . . . . . . 39 V C . 52017 1 183 . 1 . 1 39 39 VAL CA C 13 61.325 0 . . . . . . . 39 V CA . 52017 1 184 . 1 . 1 39 39 VAL CB C 13 32.829 0 . . . . . . . 39 V CB . 52017 1 185 . 1 . 1 39 39 VAL N N 15 125.55 0 . . . . . . . 39 V N . 52017 1 186 . 1 . 1 40 40 ILE H H 1 9.095 0 . . . . . . . 40 I H . 52017 1 187 . 1 . 1 40 40 ILE C C 13 173.454 0 . . . . . . . 40 I C . 52017 1 188 . 1 . 1 40 40 ILE CA C 13 60.027 0 . . . . . . . 40 I CA . 52017 1 189 . 1 . 1 40 40 ILE CB C 13 39.298 0 . . . . . . . 40 I CB . 52017 1 190 . 1 . 1 40 40 ILE N N 15 130.302 0 . . . . . . . 40 I N . 52017 1 191 . 1 . 1 41 41 ASP H H 1 8.631 0 . . . . . . . 41 D H . 52017 1 192 . 1 . 1 41 41 ASP C C 13 178.207 0 . . . . . . . 41 D C . 52017 1 193 . 1 . 1 41 41 ASP CA C 13 52.109 0 . . . . . . . 41 D CA . 52017 1 194 . 1 . 1 41 41 ASP CB C 13 41.076 0 . . . . . . . 41 D CB . 52017 1 195 . 1 . 1 41 41 ASP N N 15 125.863 0 . . . . . . . 41 D N . 52017 1 196 . 1 . 1 42 42 LEU H H 1 9.639 0 . . . . . . . 42 L H . 52017 1 197 . 1 . 1 42 42 LEU C C 13 178.826 0 . . . . . . . 42 L C . 52017 1 198 . 1 . 1 42 42 LEU CA C 13 56.336 0 . . . . . . . 42 L CA . 52017 1 199 . 1 . 1 42 42 LEU CB C 13 42.206 0 . . . . . . . 42 L CB . 52017 1 200 . 1 . 1 42 42 LEU N N 15 127.541 0 . . . . . . . 42 L N . 52017 1 201 . 1 . 1 43 43 LYS H H 1 8.756 0 . . . . . . . 43 K H . 52017 1 202 . 1 . 1 43 43 LYS C C 13 178.204 0 . . . . . . . 43 K C . 52017 1 203 . 1 . 1 43 43 LYS CA C 13 58.529 0 . . . . . . . 43 K CA . 52017 1 204 . 1 . 1 43 43 LYS CB C 13 32.037 0 . . . . . . . 43 K CB . 52017 1 205 . 1 . 1 43 43 LYS N N 15 118.832 0 . . . . . . . 43 K N . 52017 1 206 . 1 . 1 44 44 GLN H H 1 7.263 0 . . . . . . . 44 Q H . 52017 1 207 . 1 . 1 44 44 GLN C C 13 175.914 0 . . . . . . . 44 Q C . 52017 1 208 . 1 . 1 44 44 GLN CA C 13 56.268 0 . . . . . . . 44 Q CA . 52017 1 209 . 1 . 1 44 44 GLN CB C 13 29.552 0 . . . . . . . 44 Q CB . 52017 1 210 . 1 . 1 44 44 GLN N N 15 115.543 0 . . . . . . . 44 Q N . 52017 1 211 . 1 . 1 45 45 ASN H H 1 7.45 0 . . . . . . . 45 N H . 52017 1 212 . 1 . 1 45 45 ASN CA C 13 51.206 0 . . . . . . . 45 N CA . 52017 1 213 . 1 . 1 45 45 ASN CB C 13 39.698 0 . . . . . . . 45 N CB . 52017 1 214 . 1 . 1 45 45 ASN N N 15 114.302 0 . . . . . . . 45 N N . 52017 1 215 . 1 . 1 46 46 PRO C C 13 179.708 0 . . . . . . . 46 P C . 52017 1 216 . 1 . 1 46 46 PRO CA C 13 65.14 0 . . . . . . . 46 P CA . 52017 1 217 . 1 . 1 46 46 PRO CB C 13 31.849 0 . . . . . . . 46 P CB . 52017 1 218 . 1 . 1 47 47 ARG H H 1 8.357 0 . . . . . . . 47 R H . 52017 1 219 . 1 . 1 47 47 ARG C C 13 178.135 0 . . . . . . . 47 R C . 52017 1 220 . 1 . 1 47 47 ARG CA C 13 58.495 0 . . . . . . . 47 R CA . 52017 1 221 . 1 . 1 47 47 ARG CB C 13 29.593 0 . . . . . . . 47 R CB . 52017 1 222 . 1 . 1 47 47 ARG N N 15 118.487 0 . . . . . . . 47 R N . 52017 1 223 . 1 . 1 48 48 LEU H H 1 7.528 0 . . . . . . . 48 L H . 52017 1 224 . 1 . 1 48 48 LEU C C 13 177.962 0 . . . . . . . 48 L C . 52017 1 225 . 1 . 1 48 48 LEU CA C 13 56.689 0 . . . . . . . 48 L CA . 52017 1 226 . 1 . 1 48 48 LEU CB C 13 41.561 0 . . . . . . . 48 L CB . 52017 1 227 . 1 . 1 48 48 LEU N N 15 117.755 0 . . . . . . . 48 L N . 52017 1 228 . 1 . 1 49 49 ALA H H 1 7.501 0 . . . . . . . 49 A H . 52017 1 229 . 1 . 1 49 49 ALA C C 13 178.764 0 . . . . . . . 49 A C . 52017 1 230 . 1 . 1 49 49 ALA CA C 13 54.825 0 . . . . . . . 49 A CA . 52017 1 231 . 1 . 1 49 49 ALA CB C 13 18.502 0 . . . . . . . 49 A CB . 52017 1 232 . 1 . 1 49 49 ALA N N 15 120.464 0 . . . . . . . 49 A N . 52017 1 233 . 1 . 1 50 50 LYS H H 1 7.382 0 . . . . . . . 50 K H . 52017 1 234 . 1 . 1 50 50 LYS C C 13 179.524 0 . . . . . . . 50 K C . 52017 1 235 . 1 . 1 50 50 LYS CA C 13 58.367 0 . . . . . . . 50 K CA . 52017 1 236 . 1 . 1 50 50 LYS CB C 13 32.402 0 . . . . . . . 50 K CB . 52017 1 237 . 1 . 1 50 50 LYS N N 15 116.084 0 . . . . . . . 50 K N . 52017 1 238 . 1 . 1 51 51 GLU H H 1 7.849 0 . . . . . . . 51 E H . 52017 1 239 . 1 . 1 51 51 GLU C C 13 177.737 0 . . . . . . . 51 E C . 52017 1 240 . 1 . 1 51 51 GLU CA C 13 59.124 0 . . . . . . . 51 E CA . 52017 1 241 . 1 . 1 51 51 GLU CB C 13 29.681 0 . . . . . . . 51 E CB . 52017 1 242 . 1 . 1 51 51 GLU N N 15 119.226 0 . . . . . . . 51 E N . 52017 1 243 . 1 . 1 52 52 HIS H H 1 7.955 0 . . . . . . . 52 H H . 52017 1 244 . 1 . 1 52 52 HIS C C 13 173.776 0 . . . . . . . 52 H C . 52017 1 245 . 1 . 1 52 52 HIS CA C 13 55.14 0 . . . . . . . 52 H CA . 52017 1 246 . 1 . 1 52 52 HIS CB C 13 30.46 0 . . . . . . . 52 H CB . 52017 1 247 . 1 . 1 52 52 HIS N N 15 114.47 0 . . . . . . . 52 H N . 52017 1 248 . 1 . 1 53 53 SER H H 1 7.555 0 . . . . . . . 53 S H . 52017 1 249 . 1 . 1 53 53 SER C C 13 173.556 0 . . . . . . . 53 S C . 52017 1 250 . 1 . 1 53 53 SER CA C 13 58.414 0 . . . . . . . 53 S CA . 52017 1 251 . 1 . 1 53 53 SER CB C 13 61.386 0 . . . . . . . 53 S CB . 52017 1 252 . 1 . 1 53 53 SER N N 15 114.339 0 . . . . . . . 53 S N . 52017 1 253 . 1 . 1 54 54 ILE H H 1 8.345 0 . . . . . . . 54 I H . 52017 1 254 . 1 . 1 54 54 ILE C C 13 176.187 0 . . . . . . . 54 I C . 52017 1 255 . 1 . 1 54 54 ILE CA C 13 58.816 0 . . . . . . . 54 I CA . 52017 1 256 . 1 . 1 54 54 ILE CB C 13 35.677 0 . . . . . . . 54 I CB . 52017 1 257 . 1 . 1 54 54 ILE N N 15 121.228 0 . . . . . . . 54 I N . 52017 1 258 . 1 . 1 55 55 VAL H H 1 8.163 0 . . . . . . . 55 V H . 52017 1 259 . 1 . 1 55 55 VAL C C 13 174.707 0 . . . . . . . 55 V C . 52017 1 260 . 1 . 1 55 55 VAL CA C 13 61.818 0 . . . . . . . 55 V CA . 52017 1 261 . 1 . 1 55 55 VAL CB C 13 33.203 0 . . . . . . . 55 V CB . 52017 1 262 . 1 . 1 55 55 VAL N N 15 122.644 0 . . . . . . . 55 V N . 52017 1 263 . 1 . 1 56 56 ALA H H 1 7.707 0 . . . . . . . 56 A H . 52017 1 264 . 1 . 1 56 56 ALA C C 13 175.056 0 . . . . . . . 56 A C . 52017 1 265 . 1 . 1 56 56 ALA CA C 13 51.193 0 . . . . . . . 56 A CA . 52017 1 266 . 1 . 1 56 56 ALA CB C 13 21.33 0 . . . . . . . 56 A CB . 52017 1 267 . 1 . 1 56 56 ALA N N 15 124.922 0 . . . . . . . 56 A N . 52017 1 268 . 1 . 1 57 57 ILE H H 1 8.217 0 . . . . . . . 57 I H . 52017 1 269 . 1 . 1 57 57 ILE CA C 13 56.178 0 . . . . . . . 57 I CA . 52017 1 270 . 1 . 1 57 57 ILE CB C 13 40.866 0 . . . . . . . 57 I CB . 52017 1 271 . 1 . 1 57 57 ILE N N 15 119.592 0 . . . . . . . 57 I N . 52017 1 272 . 1 . 1 58 58 PRO C C 13 176.175 0 . . . . . . . 58 P C . 52017 1 273 . 1 . 1 58 58 PRO CA C 13 63.204 0 . . . . . . . 58 P CA . 52017 1 274 . 1 . 1 58 58 PRO CB C 13 34.417 0 . . . . . . . 58 P CB . 52017 1 275 . 1 . 1 59 59 THR H H 1 8.148 0 . . . . . . . 59 T H . 52017 1 276 . 1 . 1 59 59 THR C C 13 171.222 0 . . . . . . . 59 T C . 52017 1 277 . 1 . 1 59 59 THR CA C 13 63.672 0 . . . . . . . 59 T CA . 52017 1 278 . 1 . 1 59 59 THR CB C 13 73.806 0 . . . . . . . 59 T CB . 52017 1 279 . 1 . 1 59 59 THR N N 15 114.535 0 . . . . . . . 59 T N . 52017 1 280 . 1 . 1 60 60 LEU H H 1 9.468 0 . . . . . . . 60 L H . 52017 1 281 . 1 . 1 60 60 LEU C C 13 174.071 0 . . . . . . . 60 L C . 52017 1 282 . 1 . 1 60 60 LEU CA C 13 53.337 0 . . . . . . . 60 L CA . 52017 1 283 . 1 . 1 60 60 LEU CB C 13 45.186 0 . . . . . . . 60 L CB . 52017 1 284 . 1 . 1 60 60 LEU N N 15 130.328 0 . . . . . . . 60 L N . 52017 1 285 . 1 . 1 61 61 VAL H H 1 9.742 0 . . . . . . . 61 V H . 52017 1 286 . 1 . 1 61 61 VAL C C 13 175.598 0 . . . . . . . 61 V C . 52017 1 287 . 1 . 1 61 61 VAL CA C 13 60.628 0 . . . . . . . 61 V CA . 52017 1 288 . 1 . 1 61 61 VAL CB C 13 35.151 0 . . . . . . . 61 V CB . 52017 1 289 . 1 . 1 61 61 VAL N N 15 126.352 0 . . . . . . . 61 V N . 52017 1 290 . 1 . 1 62 62 ARG H H 1 9.066 0 . . . . . . . 62 R H . 52017 1 291 . 1 . 1 62 62 ARG C C 13 174.511 0 . . . . . . . 62 R C . 52017 1 292 . 1 . 1 62 62 ARG CA C 13 55.468 0 . . . . . . . 62 R CA . 52017 1 293 . 1 . 1 62 62 ARG CB C 13 30.69 0 . . . . . . . 62 R CB . 52017 1 294 . 1 . 1 62 62 ARG N N 15 127.959 0 . . . . . . . 62 R N . 52017 1 295 . 1 . 1 63 63 GLU H H 1 8.285 0 . . . . . . . 63 E H . 52017 1 296 . 1 . 1 63 63 GLU C C 13 175.241 0 . . . . . . . 63 E C . 52017 1 297 . 1 . 1 63 63 GLU CA C 13 58.278 0 . . . . . . . 63 E CA . 52017 1 298 . 1 . 1 63 63 GLU CB C 13 31.772 0 . . . . . . . 63 E CB . 52017 1 299 . 1 . 1 63 63 GLU N N 15 127.808 0 . . . . . . . 63 E N . 52017 1 300 . 1 . 1 64 64 LEU H H 1 7.642 0 . . . . . . . 64 L H . 52017 1 301 . 1 . 1 64 64 LEU CA C 13 52.153 0 . . . . . . . 64 L CA . 52017 1 302 . 1 . 1 64 64 LEU CB C 13 46.217 0 . . . . . . . 64 L CB . 52017 1 303 . 1 . 1 64 64 LEU N N 15 115.25 0 . . . . . . . 64 L N . 52017 1 304 . 1 . 1 67 67 PRO C C 13 175.526 0 . . . . . . . 67 P C . 52017 1 305 . 1 . 1 67 67 PRO CA C 13 61.4 0 . . . . . . . 67 P CA . 52017 1 306 . 1 . 1 67 67 PRO CB C 13 34.975 0 . . . . . . . 67 P CB . 52017 1 307 . 1 . 1 68 68 ARG H H 1 8.599 0 . . . . . . . 68 R H . 52017 1 308 . 1 . 1 68 68 ARG C C 13 176.794 0 . . . . . . . 68 R C . 52017 1 309 . 1 . 1 68 68 ARG CA C 13 56.696 0 . . . . . . . 68 R CA . 52017 1 310 . 1 . 1 68 68 ARG CB C 13 30.946 0 . . . . . . . 68 R CB . 52017 1 311 . 1 . 1 68 68 ARG N N 15 122.426 0 . . . . . . . 68 R N . 52017 1 312 . 1 . 1 69 69 ARG H H 1 8.033 0 . . . . . . . 69 R H . 52017 1 313 . 1 . 1 69 69 ARG C C 13 174.391 0 . . . . . . . 69 R C . 52017 1 314 . 1 . 1 69 69 ARG CA C 13 54.333 0 . . . . . . . 69 R CA . 52017 1 315 . 1 . 1 69 69 ARG CB C 13 33.93 0 . . . . . . . 69 R CB . 52017 1 316 . 1 . 1 69 69 ARG N N 15 122.274 0 . . . . . . . 69 R N . 52017 1 317 . 1 . 1 70 70 LYS H H 1 8.641 0 . . . . . . . 70 K H . 52017 1 318 . 1 . 1 70 70 LYS C C 13 175.508 0 . . . . . . . 70 K C . 52017 1 319 . 1 . 1 70 70 LYS CA C 13 55.737 0 . . . . . . . 70 K CA . 52017 1 320 . 1 . 1 70 70 LYS CB C 13 34.768 0 . . . . . . . 70 K CB . 52017 1 321 . 1 . 1 70 70 LYS N N 15 123.191 0 . . . . . . . 70 K N . 52017 1 322 . 1 . 1 71 71 ILE H H 1 9.245 0 . . . . . . . 71 I H . 52017 1 323 . 1 . 1 71 71 ILE C C 13 174.47 0 . . . . . . . 71 I C . 52017 1 324 . 1 . 1 71 71 ILE CA C 13 60.413 0 . . . . . . . 71 I CA . 52017 1 325 . 1 . 1 71 71 ILE CB C 13 39.764 0 . . . . . . . 71 I CB . 52017 1 326 . 1 . 1 71 71 ILE N N 15 125.689 0 . . . . . . . 71 I N . 52017 1 327 . 1 . 1 72 72 ILE H H 1 8.4 0 . . . . . . . 72 I H . 52017 1 328 . 1 . 1 72 72 ILE C C 13 176.118 0 . . . . . . . 72 I C . 52017 1 329 . 1 . 1 72 72 ILE CA C 13 60.535 0 . . . . . . . 72 I CA . 52017 1 330 . 1 . 1 72 72 ILE CB C 13 39.507 0 . . . . . . . 72 I CB . 52017 1 331 . 1 . 1 72 72 ILE N N 15 125.757 0 . . . . . . . 72 I N . 52017 1 332 . 1 . 1 73 73 GLY H H 1 7.997 0 . . . . . . . 73 G H . 52017 1 333 . 1 . 1 73 73 GLY C C 13 171.776 0 . . . . . . . 73 G C . 52017 1 334 . 1 . 1 73 73 GLY CA C 13 44.36 0 . . . . . . . 73 G CA . 52017 1 335 . 1 . 1 73 73 GLY N N 15 112.228 0 . . . . . . . 73 G N . 52017 1 336 . 1 . 1 74 74 ASP H H 1 7.909 0 . . . . . . . 74 D H . 52017 1 337 . 1 . 1 74 74 ASP C C 13 176.403 0 . . . . . . . 74 D C . 52017 1 338 . 1 . 1 74 74 ASP CA C 13 53.616 0 . . . . . . . 74 D CA . 52017 1 339 . 1 . 1 74 74 ASP CB C 13 40.635 0 . . . . . . . 74 D CB . 52017 1 340 . 1 . 1 74 74 ASP N N 15 116.253 0 . . . . . . . 74 D N . 52017 1 341 . 1 . 1 75 75 LEU H H 1 8.233 0 . . . . . . . 75 L H . 52017 1 342 . 1 . 1 75 75 LEU C C 13 175.979 0 . . . . . . . 75 L C . 52017 1 343 . 1 . 1 75 75 LEU CA C 13 55.323 0 . . . . . . . 75 L CA . 52017 1 344 . 1 . 1 75 75 LEU CB C 13 38.661 0 . . . . . . . 75 L CB . 52017 1 345 . 1 . 1 75 75 LEU N N 15 122.506 0 . . . . . . . 75 L N . 52017 1 346 . 1 . 1 76 76 SER H H 1 7.997 0 . . . . . . . 76 S H . 52017 1 347 . 1 . 1 76 76 SER C C 13 174.677 0 . . . . . . . 76 S C . 52017 1 348 . 1 . 1 76 76 SER CA C 13 59.833 0 . . . . . . . 76 S CA . 52017 1 349 . 1 . 1 76 76 SER CB C 13 63.504 0 . . . . . . . 76 S CB . 52017 1 350 . 1 . 1 76 76 SER N N 15 110.501 0 . . . . . . . 76 S N . 52017 1 351 . 1 . 1 77 77 ASP H H 1 8.077 0 . . . . . . . 77 D H . 52017 1 352 . 1 . 1 77 77 ASP C C 13 175.422 0 . . . . . . . 77 D C . 52017 1 353 . 1 . 1 77 77 ASP CA C 13 52.571 0 . . . . . . . 77 D CA . 52017 1 354 . 1 . 1 77 77 ASP CB C 13 40.425 0 . . . . . . . 77 D CB . 52017 1 355 . 1 . 1 77 77 ASP N N 15 123.361 0 . . . . . . . 77 D N . 52017 1 356 . 1 . 1 78 78 LYS H H 1 8.181 0 . . . . . . . 78 K H . 52017 1 357 . 1 . 1 78 78 LYS C C 13 177.414 0 . . . . . . . 78 K C . 52017 1 358 . 1 . 1 78 78 LYS CA C 13 60.214 0 . . . . . . . 78 K CA . 52017 1 359 . 1 . 1 78 78 LYS CB C 13 32.61 0 . . . . . . . 78 K CB . 52017 1 360 . 1 . 1 78 78 LYS N N 15 125.827 0 . . . . . . . 78 K N . 52017 1 361 . 1 . 1 79 79 GLU H H 1 8.226 0 . . . . . . . 79 E H . 52017 1 362 . 1 . 1 79 79 GLU C C 13 178.892 0 . . . . . . . 79 E C . 52017 1 363 . 1 . 1 79 79 GLU CA C 13 59.827 0 . . . . . . . 79 E CA . 52017 1 364 . 1 . 1 79 79 GLU CB C 13 28.786 0 . . . . . . . 79 E CB . 52017 1 365 . 1 . 1 79 79 GLU N N 15 117.024 0 . . . . . . . 79 E N . 52017 1 366 . 1 . 1 80 80 GLN H H 1 7.665 0 . . . . . . . 80 Q H . 52017 1 367 . 1 . 1 80 80 GLN C C 13 179.253 0 . . . . . . . 80 Q C . 52017 1 368 . 1 . 1 80 80 GLN CA C 13 58.894 0 . . . . . . . 80 Q CA . 52017 1 369 . 1 . 1 80 80 GLN CB C 13 28.58 0 . . . . . . . 80 Q CB . 52017 1 370 . 1 . 1 80 80 GLN N N 15 118.545 0 . . . . . . . 80 Q N . 52017 1 371 . 1 . 1 81 81 VAL H H 1 7.68 0 . . . . . . . 81 V H . 52017 1 372 . 1 . 1 81 81 VAL C C 13 177.301 0 . . . . . . . 81 V C . 52017 1 373 . 1 . 1 81 81 VAL CA C 13 66.749 0 . . . . . . . 81 V CA . 52017 1 374 . 1 . 1 81 81 VAL CB C 13 31.497 0 . . . . . . . 81 V CB . 52017 1 375 . 1 . 1 81 81 VAL N N 15 119.82 0 . . . . . . . 81 V N . 52017 1 376 . 1 . 1 82 82 LEU H H 1 8.454 0 . . . . . . . 82 L H . 52017 1 377 . 1 . 1 82 82 LEU C C 13 179.273 0 . . . . . . . 82 L C . 52017 1 378 . 1 . 1 82 82 LEU CA C 13 58.456 0 . . . . . . . 82 L CA . 52017 1 379 . 1 . 1 82 82 LEU CB C 13 41.189 0 . . . . . . . 82 L CB . 52017 1 380 . 1 . 1 82 82 LEU N N 15 118.84 0 . . . . . . . 82 L N . 52017 1 381 . 1 . 1 83 83 ASP H H 1 7.967 0 . . . . . . . 83 D H . 52017 1 382 . 1 . 1 83 83 ASP C C 13 178.304 0 . . . . . . . 83 D C . 52017 1 383 . 1 . 1 83 83 ASP CA C 13 57.497 0 . . . . . . . 83 D CA . 52017 1 384 . 1 . 1 83 83 ASP CB C 13 41.02 0 . . . . . . . 83 D CB . 52017 1 385 . 1 . 1 83 83 ASP N N 15 117.813 0 . . . . . . . 83 D N . 52017 1 386 . 1 . 1 84 84 ALA H H 1 7.472 0 . . . . . . . 84 A H . 52017 1 387 . 1 . 1 84 84 ALA C C 13 179.244 0 . . . . . . . 84 A C . 52017 1 388 . 1 . 1 84 84 ALA CA C 13 54.32 0 . . . . . . . 84 A CA . 52017 1 389 . 1 . 1 84 84 ALA CB C 13 18.64 0 . . . . . . . 84 A CB . 52017 1 390 . 1 . 1 84 84 ALA N N 15 120.045 0 . . . . . . . 84 A N . 52017 1 391 . 1 . 1 85 85 LEU H H 1 7.852 0 . . . . . . . 85 L H . 52017 1 392 . 1 . 1 85 85 LEU C C 13 178.51 0 . . . . . . . 85 L C . 52017 1 393 . 1 . 1 85 85 LEU CA C 13 55.762 0 . . . . . . . 85 L CA . 52017 1 394 . 1 . 1 85 85 LEU CB C 13 41.922 0 . . . . . . . 85 L CB . 52017 1 395 . 1 . 1 85 85 LEU N N 15 115.37 0 . . . . . . . 85 L N . 52017 1 396 . 1 . 1 86 86 LYS H H 1 7.815 0 . . . . . . . 86 K H . 52017 1 397 . 1 . 1 86 86 LYS C C 13 177.045 0 . . . . . . . 86 K C . 52017 1 398 . 1 . 1 86 86 LYS CA C 13 58.097 0 . . . . . . . 86 K CA . 52017 1 399 . 1 . 1 86 86 LYS CB C 13 32.728 0 . . . . . . . 86 K CB . 52017 1 400 . 1 . 1 86 86 LYS N N 15 120.163 0 . . . . . . . 86 K N . 52017 1 401 . 1 . 1 87 87 MET H H 1 8.067 0 . . . . . . . 87 M H . 52017 1 402 . 1 . 1 87 87 MET C C 13 176.163 0 . . . . . . . 87 M C . 52017 1 403 . 1 . 1 87 87 MET CA C 13 56.07 0 . . . . . . . 87 M CA . 52017 1 404 . 1 . 1 87 87 MET CB C 13 33.304 0 . . . . . . . 87 M CB . 52017 1 405 . 1 . 1 87 87 MET N N 15 120.701 0 . . . . . . . 87 M N . 52017 1 406 . 1 . 1 88 88 ASP H H 1 8.311 0 . . . . . . . 88 D H . 52017 1 407 . 1 . 1 88 88 ASP C C 13 175.779 0 . . . . . . . 88 D C . 52017 1 408 . 1 . 1 88 88 ASP CA C 13 55.078 0 . . . . . . . 88 D CA . 52017 1 409 . 1 . 1 88 88 ASP CB C 13 41.282 0 . . . . . . . 88 D CB . 52017 1 410 . 1 . 1 88 88 ASP N N 15 120.32 0 . . . . . . . 88 D N . 52017 1 411 . 1 . 1 89 89 MET H H 1 8.002 0 . . . . . . . 89 M H . 52017 1 412 . 1 . 1 89 89 MET C C 13 175.23 0 . . . . . . . 89 M C . 52017 1 413 . 1 . 1 89 89 MET CA C 13 55.655 0 . . . . . . . 89 M CA . 52017 1 414 . 1 . 1 89 89 MET CB C 13 33.423 0 . . . . . . . 89 M CB . 52017 1 415 . 1 . 1 89 89 MET N N 15 119.006 0 . . . . . . . 89 M N . 52017 1 416 . 1 . 1 90 90 GLU H H 1 7.863 0 . . . . . . . 90 E H . 52017 1 417 . 1 . 1 90 90 GLU CA C 13 58.208 0 . . . . . . . 90 E CA . 52017 1 418 . 1 . 1 90 90 GLU CB C 13 31.106 0 . . . . . . . 90 E CB . 52017 1 419 . 1 . 1 90 90 GLU N N 15 126.486 0 . . . . . . . 90 E N . 52017 1 stop_ save_