data_53279 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53279 _Entry.Title ; Lag20 artificial IDP, backbone chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-11 _Entry.Accession_date 2025-07-11 _Entry.Last_release_date 2025-07-14 _Entry.Original_release_date 2025-07-14 _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 Ryoga Kobayashi . . . 0009-0002-3399-4286 53279 2 Yohei Miyanoiri . . . . 53279 3 Norio Yoshida . . . . 53279 4 Miu Ekari . . . . 53279 5 Hideki Nakamura . . . . 53279 6 Hidehito Tochio . . . . 53279 7 Takashi Kodama . . . . 53279 8 Naotaka Sekiyama . . . . 53279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 53279 '15N chemical shifts' 64 53279 '1H chemical shifts' 64 53279 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 . . 2026-08-05 2025-07-11 update BMRB 'update entry citation' 53279 1 . . 2026-06-11 2025-07-11 original author 'original release' 53279 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53269 'NP artificial IDP, backbone chemical shifts' 53279 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53279 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42416923 _Citation.DOI 10.1093/pnasnexus/pgag189 _Citation.Full_citation . _Citation.Title ; Sequence-encoded conformational biases correlate with self-assembly modes of intrinsically disordered proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PNAS Nexus' _Citation.Journal_name_full 'PNAS nexus' _Citation.Journal_volume 5 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2752-6542 _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 pgag189 _Citation.Page_last pgag189 _Citation.Year 2026 _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 Ryoga Kobayashi R. . . . 53279 1 2 Norio Yoshida N. . . . 53279 1 3 Yohei Miyanoiri Y. . . . 53279 1 4 Hideki Nakamura H. . . . 53279 1 5 Miu Ekari M. . . . 53279 1 6 Emi Sakamoto E. . . . 53279 1 7 Misato Tsutsumi M. . . . 53279 1 8 Kayo Imamura K. . . . 53279 1 9 Takashi Kodama T. S. . . 53279 1 10 Hidehito Tochio H. . . . 53279 1 11 Naotaka Sekiyama N. . . . 53279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53279 _Assembly.ID 1 _Assembly.Name His-TEV-Lag20 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 His-TEV-Lag20 1 $entity_1 . . yes native no no . . . 53279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53279 _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 ; MGSSHHHHHHHHHHHHSENL YFQGPMVPGGSASQRNQAQV YYFPYSGPPGSGNQENQTQV WYWPYGAPPGSGNQQSQTQV LYWPVGAPMGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53279 1 2 . GLY . 53279 1 3 . SER . 53279 1 4 . SER . 53279 1 5 . HIS . 53279 1 6 . HIS . 53279 1 7 . HIS . 53279 1 8 . HIS . 53279 1 9 . HIS . 53279 1 10 . HIS . 53279 1 11 . HIS . 53279 1 12 . HIS . 53279 1 13 . HIS . 53279 1 14 . HIS . 53279 1 15 . HIS . 53279 1 16 . HIS . 53279 1 17 . SER . 53279 1 18 . GLU . 53279 1 19 . ASN . 53279 1 20 . LEU . 53279 1 21 . TYR . 53279 1 22 . PHE . 53279 1 23 . GLN . 53279 1 24 . GLY . 53279 1 25 . PRO . 53279 1 26 . MET . 53279 1 27 . VAL . 53279 1 28 . PRO . 53279 1 29 . GLY . 53279 1 30 . GLY . 53279 1 31 . SER . 53279 1 32 . ALA . 53279 1 33 . SER . 53279 1 34 . GLN . 53279 1 35 . ARG . 53279 1 36 . ASN . 53279 1 37 . GLN . 53279 1 38 . ALA . 53279 1 39 . GLN . 53279 1 40 . VAL . 53279 1 41 . TYR . 53279 1 42 . TYR . 53279 1 43 . PHE . 53279 1 44 . PRO . 53279 1 45 . TYR . 53279 1 46 . SER . 53279 1 47 . GLY . 53279 1 48 . PRO . 53279 1 49 . PRO . 53279 1 50 . GLY . 53279 1 51 . SER . 53279 1 52 . GLY . 53279 1 53 . ASN . 53279 1 54 . GLN . 53279 1 55 . GLU . 53279 1 56 . ASN . 53279 1 57 . GLN . 53279 1 58 . THR . 53279 1 59 . GLN . 53279 1 60 . VAL . 53279 1 61 . TRP . 53279 1 62 . TYR . 53279 1 63 . TRP . 53279 1 64 . PRO . 53279 1 65 . TYR . 53279 1 66 . GLY . 53279 1 67 . ALA . 53279 1 68 . PRO . 53279 1 69 . PRO . 53279 1 70 . GLY . 53279 1 71 . SER . 53279 1 72 . GLY . 53279 1 73 . ASN . 53279 1 74 . GLN . 53279 1 75 . GLN . 53279 1 76 . SER . 53279 1 77 . GLN . 53279 1 78 . THR . 53279 1 79 . GLN . 53279 1 80 . VAL . 53279 1 81 . LEU . 53279 1 82 . TYR . 53279 1 83 . TRP . 53279 1 84 . PRO . 53279 1 85 . VAL . 53279 1 86 . GLY . 53279 1 87 . ALA . 53279 1 88 . PRO . 53279 1 89 . MET . 53279 1 90 . GLY . 53279 1 91 . GLN . 53279 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 53279 1 . GLY 2 2 53279 1 . SER 3 3 53279 1 . SER 4 4 53279 1 . HIS 5 5 53279 1 . HIS 6 6 53279 1 . HIS 7 7 53279 1 . HIS 8 8 53279 1 . HIS 9 9 53279 1 . HIS 10 10 53279 1 . HIS 11 11 53279 1 . HIS 12 12 53279 1 . HIS 13 13 53279 1 . HIS 14 14 53279 1 . HIS 15 15 53279 1 . HIS 16 16 53279 1 . SER 17 17 53279 1 . GLU 18 18 53279 1 . ASN 19 19 53279 1 . LEU 20 20 53279 1 . TYR 21 21 53279 1 . PHE 22 22 53279 1 . GLN 23 23 53279 1 . GLY 24 24 53279 1 . PRO 25 25 53279 1 . MET 26 26 53279 1 . VAL 27 27 53279 1 . PRO 28 28 53279 1 . GLY 29 29 53279 1 . GLY 30 30 53279 1 . SER 31 31 53279 1 . ALA 32 32 53279 1 . SER 33 33 53279 1 . GLN 34 34 53279 1 . ARG 35 35 53279 1 . ASN 36 36 53279 1 . GLN 37 37 53279 1 . ALA 38 38 53279 1 . GLN 39 39 53279 1 . VAL 40 40 53279 1 . TYR 41 41 53279 1 . TYR 42 42 53279 1 . PHE 43 43 53279 1 . PRO 44 44 53279 1 . TYR 45 45 53279 1 . SER 46 46 53279 1 . GLY 47 47 53279 1 . PRO 48 48 53279 1 . PRO 49 49 53279 1 . GLY 50 50 53279 1 . SER 51 51 53279 1 . GLY 52 52 53279 1 . ASN 53 53 53279 1 . GLN 54 54 53279 1 . GLU 55 55 53279 1 . ASN 56 56 53279 1 . GLN 57 57 53279 1 . THR 58 58 53279 1 . GLN 59 59 53279 1 . VAL 60 60 53279 1 . TRP 61 61 53279 1 . TYR 62 62 53279 1 . TRP 63 63 53279 1 . PRO 64 64 53279 1 . TYR 65 65 53279 1 . GLY 66 66 53279 1 . ALA 67 67 53279 1 . PRO 68 68 53279 1 . PRO 69 69 53279 1 . GLY 70 70 53279 1 . SER 71 71 53279 1 . GLY 72 72 53279 1 . ASN 73 73 53279 1 . GLN 74 74 53279 1 . GLN 75 75 53279 1 . SER 76 76 53279 1 . GLN 77 77 53279 1 . THR 78 78 53279 1 . GLN 79 79 53279 1 . VAL 80 80 53279 1 . LEU 81 81 53279 1 . TYR 82 82 53279 1 . TRP 83 83 53279 1 . PRO 84 84 53279 1 . VAL 85 85 53279 1 . GLY 86 86 53279 1 . ALA 87 87 53279 1 . PRO 88 88 53279 1 . MET 89 89 53279 1 . GLY 90 90 53279 1 . GLN 91 91 53279 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 53279 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 53279 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 53279 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28 . . . 53279 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53279 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 His-TEV-Lag20 '[U-13C; U-15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53279 1 2 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 53279 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 53279 1 4 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53279 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53279 1 6 1,6-hexanediol 'natural abundance' . . . . . . 12 . . % . . . . 53279 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 53279 _Sample_condition_list.ID 1 _Sample_condition_list.Name neutral _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 pH 6.5 . pH 53279 1 temperature 310 . K 53279 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53279 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53279 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53279 _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 . 53279 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53279 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53279 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 53279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III HD 600 MHz spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 53279 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 1 7 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53279 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 53279 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53279 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53279 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53279 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 53279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name His-TEV-Lag20 _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 1 '2D 1H-15N HSQC' . . . 53279 1 2 '3D HNCACB' . . . 53279 1 3 '3D CBCA(CO)NH' . . . 53279 1 4 '3D HNCO' . . . 53279 1 5 '3D HN(CA)CO' . . . 53279 1 6 '3D HN(CO)CA' . . . 53279 1 7 '3D HNCA' . . . 53279 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 . . 53279 1 2 $software_2 . . 53279 1 3 $software_3 . . 53279 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 18 18 GLU H H 1 8.563 0.002 . . . . . . . 18 E H . 53279 1 2 . 1 . 1 18 18 GLU C C 13 176.198 0.119 . . . . . . . 18 E C . 53279 1 3 . 1 . 1 18 18 GLU CA C 13 57.021 0.072 . . . . . . . 18 E CA . 53279 1 4 . 1 . 1 18 18 GLU CB C 13 30.007 0.027 . . . . . . . 18 E CB . 53279 1 5 . 1 . 1 18 18 GLU N N 15 122.435 0.031 . . . . . . . 18 E N . 53279 1 6 . 1 . 1 19 19 ASN H H 1 8.290 0.003 . . . . . . . 19 N H . 53279 1 7 . 1 . 1 19 19 ASN C C 13 174.926 0.079 . . . . . . . 19 N C . 53279 1 8 . 1 . 1 19 19 ASN CA C 13 53.436 0.047 . . . . . . . 19 N CA . 53279 1 9 . 1 . 1 19 19 ASN CB C 13 38.931 0.063 . . . . . . . 19 N CB . 53279 1 10 . 1 . 1 19 19 ASN N N 15 118.462 0.034 . . . . . . . 19 N N . 53279 1 11 . 1 . 1 20 20 LEU H H 1 7.975 0.002 . . . . . . . 20 L H . 53279 1 12 . 1 . 1 20 20 LEU C C 13 176.634 0.015 . . . . . . . 20 L C . 53279 1 13 . 1 . 1 20 20 LEU CA C 13 55.522 0.035 . . . . . . . 20 L CA . 53279 1 14 . 1 . 1 20 20 LEU CB C 13 42.486 0.003 . . . . . . . 20 L CB . 53279 1 15 . 1 . 1 20 20 LEU N N 15 121.783 0.015 . . . . . . . 20 L N . 53279 1 16 . 1 . 1 21 21 TYR H H 1 7.891 0.002 . . . . . . . 21 Y H . 53279 1 17 . 1 . 1 21 21 TYR C C 13 175.233 0.020 . . . . . . . 21 Y C . 53279 1 18 . 1 . 1 21 21 TYR CA C 13 57.872 0.043 . . . . . . . 21 Y CA . 53279 1 19 . 1 . 1 21 21 TYR CB C 13 38.837 0.074 . . . . . . . 21 Y CB . 53279 1 20 . 1 . 1 21 21 TYR N N 15 118.942 0.035 . . . . . . . 21 Y N . 53279 1 21 . 1 . 1 22 22 PHE H H 1 7.892 0.005 . . . . . . . 22 F H . 53279 1 22 . 1 . 1 22 22 PHE C C 13 175.009 0.009 . . . . . . . 22 F C . 53279 1 23 . 1 . 1 22 22 PHE CA C 13 57.716 0.075 . . . . . . . 22 F CA . 53279 1 24 . 1 . 1 22 22 PHE CB C 13 39.773 0.067 . . . . . . . 22 F CB . 53279 1 25 . 1 . 1 22 22 PHE N N 15 120.528 0.031 . . . . . . . 22 F N . 53279 1 26 . 1 . 1 23 23 GLN H H 1 8.079 0.023 . . . . . . . 23 Q H . 53279 1 27 . 1 . 1 23 23 GLN C C 13 175.280 0.054 . . . . . . . 23 Q C . 53279 1 28 . 1 . 1 23 23 GLN CA C 13 55.610 0.019 . . . . . . . 23 Q CA . 53279 1 29 . 1 . 1 23 23 GLN CB C 13 30.006 0.013 . . . . . . . 23 Q CB . 53279 1 30 . 1 . 1 23 23 GLN N N 15 121.635 0.061 . . . . . . . 23 Q N . 53279 1 31 . 1 . 1 24 24 GLY H H 1 7.732 0.002 . . . . . . . 24 G H . 53279 1 32 . 1 . 1 24 24 GLY C C 13 171.333 0.000 . . . . . . . 24 G C . 53279 1 33 . 1 . 1 24 24 GLY CA C 13 44.638 0.018 . . . . . . . 24 G CA . 53279 1 34 . 1 . 1 24 24 GLY N N 15 109.294 0.011 . . . . . . . 24 G N . 53279 1 35 . 1 . 1 25 25 PRO C C 13 176.639 0.076 . . . . . . . 25 P C . 53279 1 36 . 1 . 1 25 25 PRO CA C 13 63.123 0.017 . . . . . . . 25 P CA . 53279 1 37 . 1 . 1 25 25 PRO CB C 13 32.099 0.036 . . . . . . . 25 P CB . 53279 1 38 . 1 . 1 26 26 MET H H 1 8.302 0.004 . . . . . . . 26 M H . 53279 1 39 . 1 . 1 26 26 MET C C 13 175.570 0.057 . . . . . . . 26 M C . 53279 1 40 . 1 . 1 26 26 MET CA C 13 55.492 0.042 . . . . . . . 26 M CA . 53279 1 41 . 1 . 1 26 26 MET CB C 13 32.988 0.149 . . . . . . . 26 M CB . 53279 1 42 . 1 . 1 26 26 MET N N 15 119.999 0.016 . . . . . . . 26 M N . 53279 1 43 . 1 . 1 27 27 VAL H H 1 7.922 0.002 . . . . . . . 27 V H . 53279 1 44 . 1 . 1 27 27 VAL C C 13 174.329 0.000 . . . . . . . 27 V C . 53279 1 45 . 1 . 1 27 27 VAL CA C 13 59.572 0.010 . . . . . . . 27 V CA . 53279 1 46 . 1 . 1 27 27 VAL N N 15 121.428 0.013 . . . . . . . 27 V N . 53279 1 47 . 1 . 1 28 28 PRO C C 13 177.307 0.050 . . . . . . . 28 P C . 53279 1 48 . 1 . 1 28 28 PRO CA C 13 63.472 0.073 . . . . . . . 28 P CA . 53279 1 49 . 1 . 1 28 28 PRO CB C 13 31.889 0.008 . . . . . . . 28 P CB . 53279 1 50 . 1 . 1 29 29 GLY H H 1 8.425 0.004 . . . . . . . 29 G H . 53279 1 51 . 1 . 1 29 29 GLY C C 13 174.842 0.064 . . . . . . . 29 G C . 53279 1 52 . 1 . 1 29 29 GLY CA C 13 45.393 0.035 . . . . . . . 29 G CA . 53279 1 53 . 1 . 1 29 29 GLY N N 15 109.583 0.047 . . . . . . . 29 G N . 53279 1 54 . 1 . 1 30 30 GLY H H 1 8.237 0.003 . . . . . . . 30 G H . 53279 1 55 . 1 . 1 30 30 GLY C C 13 174.194 0.018 . . . . . . . 30 G C . 53279 1 56 . 1 . 1 30 30 GLY CA C 13 45.413 0.055 . . . . . . . 30 G CA . 53279 1 57 . 1 . 1 30 30 GLY N N 15 108.370 0.018 . . . . . . . 30 G N . 53279 1 58 . 1 . 1 31 31 SER H H 1 8.222 0.001 . . . . . . . 31 S H . 53279 1 59 . 1 . 1 31 31 SER C C 13 174.750 0.043 . . . . . . . 31 S C . 53279 1 60 . 1 . 1 31 31 SER CA C 13 58.542 0.100 . . . . . . . 31 S CA . 53279 1 61 . 1 . 1 31 31 SER CB C 13 64.045 0.053 . . . . . . . 31 S CB . 53279 1 62 . 1 . 1 31 31 SER N N 15 115.428 0.018 . . . . . . . 31 S N . 53279 1 63 . 1 . 1 32 32 ALA H H 1 8.373 0.022 . . . . . . . 32 A H . 53279 1 64 . 1 . 1 32 32 ALA C C 13 177.995 0.063 . . . . . . . 32 A C . 53279 1 65 . 1 . 1 32 32 ALA CA C 13 53.202 0.040 . . . . . . . 32 A CA . 53279 1 66 . 1 . 1 32 32 ALA CB C 13 19.113 0.128 . . . . . . . 32 A CB . 53279 1 67 . 1 . 1 32 32 ALA N N 15 125.524 0.042 . . . . . . . 32 A N . 53279 1 68 . 1 . 1 33 33 SER H H 1 8.079 0.003 . . . . . . . 33 S H . 53279 1 69 . 1 . 1 33 33 SER C C 13 174.781 0.001 . . . . . . . 33 S C . 53279 1 70 . 1 . 1 33 33 SER CA C 13 58.888 0.079 . . . . . . . 33 S CA . 53279 1 71 . 1 . 1 33 33 SER CB C 13 63.749 0.046 . . . . . . . 33 S CB . 53279 1 72 . 1 . 1 33 33 SER N N 15 113.677 0.035 . . . . . . . 33 S N . 53279 1 73 . 1 . 1 34 34 GLN H H 1 8.113 0.002 . . . . . . . 34 Q H . 53279 1 74 . 1 . 1 34 34 GLN C C 13 176.089 0.005 . . . . . . . 34 Q C . 53279 1 75 . 1 . 1 34 34 GLN CA C 13 56.305 0.036 . . . . . . . 34 Q CA . 53279 1 76 . 1 . 1 34 34 GLN CB C 13 29.368 0.020 . . . . . . . 34 Q CB . 53279 1 77 . 1 . 1 34 34 GLN N N 15 121.374 0.016 . . . . . . . 34 Q N . 53279 1 78 . 1 . 1 35 35 ARG H H 1 8.413 0.002 . . . . . . . 35 R H . 53279 1 79 . 1 . 1 35 35 ARG C C 13 176.145 0.091 . . . . . . . 35 R C . 53279 1 80 . 1 . 1 35 35 ARG CA C 13 56.929 0.093 . . . . . . . 35 R CA . 53279 1 81 . 1 . 1 35 35 ARG CB C 13 30.007 0.083 . . . . . . . 35 R CB . 53279 1 82 . 1 . 1 35 35 ARG N N 15 120.805 0.020 . . . . . . . 35 R N . 53279 1 83 . 1 . 1 36 36 ASN H H 1 8.296 0.003 . . . . . . . 36 N H . 53279 1 84 . 1 . 1 36 36 ASN C C 13 175.100 0.098 . . . . . . . 36 N C . 53279 1 85 . 1 . 1 36 36 ASN CA C 13 53.470 0.044 . . . . . . . 36 N CA . 53279 1 86 . 1 . 1 36 36 ASN CB C 13 38.875 0.063 . . . . . . . 36 N CB . 53279 1 87 . 1 . 1 36 36 ASN N N 15 118.620 0.013 . . . . . . . 36 N N . 53279 1 88 . 1 . 1 37 37 GLN H H 1 8.212 0.002 . . . . . . . 37 Q H . 53279 1 89 . 1 . 1 37 37 GLN C C 13 175.474 0.049 . . . . . . . 37 Q C . 53279 1 90 . 1 . 1 37 37 GLN CA C 13 56.264 0.058 . . . . . . . 37 Q CA . 53279 1 91 . 1 . 1 37 37 GLN CB C 13 29.572 0.009 . . . . . . . 37 Q CB . 53279 1 92 . 1 . 1 37 37 GLN N N 15 120.201 0.011 . . . . . . . 37 Q N . 53279 1 93 . 1 . 1 38 38 ALA H H 1 8.163 0.002 . . . . . . . 38 A H . 53279 1 94 . 1 . 1 38 38 ALA C C 13 177.303 0.043 . . . . . . . 38 A C . 53279 1 95 . 1 . 1 38 38 ALA CA C 13 52.755 0.082 . . . . . . . 38 A CA . 53279 1 96 . 1 . 1 38 38 ALA CB C 13 19.271 0.043 . . . . . . . 38 A CB . 53279 1 97 . 1 . 1 38 38 ALA N N 15 123.752 0.014 . . . . . . . 38 A N . 53279 1 98 . 1 . 1 39 39 GLN H H 1 8.093 0.003 . . . . . . . 39 Q H . 53279 1 99 . 1 . 1 39 39 GLN C C 13 175.280 0.000 . . . . . . . 39 Q C . 53279 1 100 . 1 . 1 39 39 GLN CA C 13 55.954 0.005 . . . . . . . 39 Q CA . 53279 1 101 . 1 . 1 39 39 GLN CB C 13 29.633 0.000 . . . . . . . 39 Q CB . 53279 1 102 . 1 . 1 39 39 GLN N N 15 118.629 0.027 . . . . . . . 39 Q N . 53279 1 103 . 1 . 1 40 40 VAL H H 1 7.731 0.000 . . . . . . . 40 V H . 53279 1 104 . 1 . 1 40 40 VAL CA C 13 62.212 0.013 . . . . . . . 40 V CA . 53279 1 105 . 1 . 1 40 40 VAL N N 15 109.278 0.000 . . . . . . . 40 V N . 53279 1 106 . 1 . 1 41 41 TYR H H 1 8.003 0.005 . . . . . . . 41 Y H . 53279 1 107 . 1 . 1 41 41 TYR C C 13 175.899 0.000 . . . . . . . 41 Y C . 53279 1 108 . 1 . 1 41 41 TYR CA C 13 57.312 0.237 . . . . . . . 41 Y CA . 53279 1 109 . 1 . 1 41 41 TYR CB C 13 39.628 0.064 . . . . . . . 41 Y CB . 53279 1 110 . 1 . 1 41 41 TYR N N 15 122.635 0.039 . . . . . . . 41 Y N . 53279 1 111 . 1 . 1 42 42 TYR H H 1 7.984 0.029 . . . . . . . 42 Y H . 53279 1 112 . 1 . 1 42 42 TYR C C 13 172.976 0.000 . . . . . . . 42 Y C . 53279 1 113 . 1 . 1 42 42 TYR CA C 13 57.535 0.058 . . . . . . . 42 Y CA . 53279 1 114 . 1 . 1 42 42 TYR CB C 13 39.409 0.017 . . . . . . . 42 Y CB . 53279 1 115 . 1 . 1 42 42 TYR N N 15 122.439 0.015 . . . . . . . 42 Y N . 53279 1 116 . 1 . 1 43 43 PHE H H 1 7.820 0.004 . . . . . . . 43 F H . 53279 1 117 . 1 . 1 43 43 PHE CA C 13 50.304 0.000 . . . . . . . 43 F CA . 53279 1 118 . 1 . 1 43 43 PHE N N 15 120.977 0.038 . . . . . . . 43 F N . 53279 1 119 . 1 . 1 44 44 PRO C C 13 176.015 0.000 . . . . . . . 44 P C . 53279 1 120 . 1 . 1 44 44 PRO CA C 13 63.152 0.030 . . . . . . . 44 P CA . 53279 1 121 . 1 . 1 44 44 PRO CB C 13 31.569 0.006 . . . . . . . 44 P CB . 53279 1 122 . 1 . 1 45 45 TYR H H 1 7.854 0.002 . . . . . . . 45 Y H . 53279 1 123 . 1 . 1 45 45 TYR C C 13 175.626 0.222 . . . . . . . 45 Y C . 53279 1 124 . 1 . 1 45 45 TYR CA C 13 57.987 0.094 . . . . . . . 45 Y CA . 53279 1 125 . 1 . 1 45 45 TYR CB C 13 39.004 0.036 . . . . . . . 45 Y CB . 53279 1 126 . 1 . 1 45 45 TYR N N 15 119.830 0.011 . . . . . . . 45 Y N . 53279 1 127 . 1 . 1 46 46 SER H H 1 8.066 0.002 . . . . . . . 46 S H . 53279 1 128 . 1 . 1 46 46 SER C C 13 173.901 0.017 . . . . . . . 46 S C . 53279 1 129 . 1 . 1 46 46 SER CA C 13 57.969 0.109 . . . . . . . 46 S CA . 53279 1 130 . 1 . 1 46 46 SER CB C 13 64.151 0.031 . . . . . . . 46 S CB . 53279 1 131 . 1 . 1 46 46 SER N N 15 117.740 0.016 . . . . . . . 46 S N . 53279 1 132 . 1 . 1 47 47 GLY H H 1 7.382 0.003 . . . . . . . 47 G H . 53279 1 133 . 1 . 1 47 47 GLY C C 13 170.613 0.000 . . . . . . . 47 G C . 53279 1 134 . 1 . 1 47 47 GLY CA C 13 44.487 0.009 . . . . . . . 47 G CA . 53279 1 135 . 1 . 1 47 47 GLY N N 15 109.429 0.036 . . . . . . . 47 G N . 53279 1 136 . 1 . 1 49 49 PRO C C 13 176.528 0.016 . . . . . . . 49 P C . 53279 1 137 . 1 . 1 49 49 PRO CA C 13 55.603 0.009 . . . . . . . 49 P CA . 53279 1 138 . 1 . 1 49 49 PRO CB C 13 33.261 0.055 . . . . . . . 49 P CB . 53279 1 139 . 1 . 1 50 50 GLY H H 1 8.295 0.003 . . . . . . . 50 G H . 53279 1 140 . 1 . 1 50 50 GLY C C 13 174.357 0.034 . . . . . . . 50 G C . 53279 1 141 . 1 . 1 50 50 GLY CA C 13 45.436 0.097 . . . . . . . 50 G CA . 53279 1 142 . 1 . 1 50 50 GLY N N 15 109.990 0.033 . . . . . . . 50 G N . 53279 1 143 . 1 . 1 51 51 SER H H 1 8.086 0.002 . . . . . . . 51 S H . 53279 1 144 . 1 . 1 51 51 SER C C 13 175.004 0.011 . . . . . . . 51 S C . 53279 1 145 . 1 . 1 51 51 SER CA C 13 58.706 0.069 . . . . . . . 51 S CA . 53279 1 146 . 1 . 1 51 51 SER CB C 13 64.173 0.017 . . . . . . . 51 S CB . 53279 1 147 . 1 . 1 51 51 SER N N 15 114.983 0.019 . . . . . . . 51 S N . 53279 1 148 . 1 . 1 52 52 GLY H H 1 8.490 0.003 . . . . . . . 52 G H . 53279 1 149 . 1 . 1 52 52 GLY C C 13 173.828 0.058 . . . . . . . 52 G C . 53279 1 150 . 1 . 1 52 52 GLY CA C 13 45.534 0.064 . . . . . . . 52 G CA . 53279 1 151 . 1 . 1 52 52 GLY N N 15 110.510 0.043 . . . . . . . 52 G N . 53279 1 152 . 1 . 1 53 53 ASN H H 1 8.223 0.002 . . . . . . . 53 N H . 53279 1 153 . 1 . 1 53 53 ASN C C 13 175.255 0.011 . . . . . . . 53 N C . 53279 1 154 . 1 . 1 53 53 ASN CA C 13 53.379 0.067 . . . . . . . 53 N CA . 53279 1 155 . 1 . 1 53 53 ASN CB C 13 39.030 0.018 . . . . . . . 53 N CB . 53279 1 156 . 1 . 1 53 53 ASN N N 15 118.435 0.012 . . . . . . . 53 N N . 53279 1 157 . 1 . 1 54 54 GLN H H 1 8.362 0.005 . . . . . . . 54 Q H . 53279 1 158 . 1 . 1 54 54 GLN C C 13 176.098 0.010 . . . . . . . 54 Q C . 53279 1 159 . 1 . 1 54 54 GLN CA C 13 56.305 0.105 . . . . . . . 54 Q CA . 53279 1 160 . 1 . 1 54 54 GLN CB C 13 29.368 0.013 . . . . . . . 54 Q CB . 53279 1 161 . 1 . 1 54 54 GLN N N 15 120.225 0.022 . . . . . . . 54 Q N . 53279 1 162 . 1 . 1 55 55 GLU H H 1 8.143 0.002 . . . . . . . 55 E H . 53279 1 163 . 1 . 1 55 55 GLU C C 13 176.086 0.024 . . . . . . . 55 E C . 53279 1 164 . 1 . 1 55 55 GLU CA C 13 56.547 0.026 . . . . . . . 55 E CA . 53279 1 165 . 1 . 1 55 55 GLU CB C 13 30.723 0.078 . . . . . . . 55 E CB . 53279 1 166 . 1 . 1 55 55 GLU N N 15 120.668 0.017 . . . . . . . 55 E N . 53279 1 167 . 1 . 1 56 56 ASN H H 1 8.284 0.002 . . . . . . . 56 N H . 53279 1 168 . 1 . 1 56 56 ASN C C 13 175.137 0.073 . . . . . . . 56 N C . 53279 1 169 . 1 . 1 56 56 ASN CA C 13 53.505 0.068 . . . . . . . 56 N CA . 53279 1 170 . 1 . 1 56 56 ASN CB C 13 38.851 0.073 . . . . . . . 56 N CB . 53279 1 171 . 1 . 1 56 56 ASN N N 15 118.824 0.010 . . . . . . . 56 N N . 53279 1 172 . 1 . 1 57 57 GLN H H 1 8.245 0.002 . . . . . . . 57 Q H . 53279 1 173 . 1 . 1 57 57 GLN C C 13 176.062 0.027 . . . . . . . 57 Q C . 53279 1 174 . 1 . 1 57 57 GLN CA C 13 56.231 0.054 . . . . . . . 57 Q CA . 53279 1 175 . 1 . 1 57 57 GLN CB C 13 29.498 0.045 . . . . . . . 57 Q CB . 53279 1 176 . 1 . 1 57 57 GLN N N 15 120.090 0.025 . . . . . . . 57 Q N . 53279 1 177 . 1 . 1 58 58 THR H H 1 8.066 0.003 . . . . . . . 58 T H . 53279 1 178 . 1 . 1 58 58 THR C C 13 174.293 0.039 . . . . . . . 58 T C . 53279 1 179 . 1 . 1 58 58 THR CA C 13 62.401 0.114 . . . . . . . 58 T CA . 53279 1 180 . 1 . 1 58 58 THR CB C 13 69.734 0.043 . . . . . . . 58 T CB . 53279 1 181 . 1 . 1 58 58 THR N N 15 114.379 0.013 . . . . . . . 58 T N . 53279 1 182 . 1 . 1 59 59 GLN H H 1 8.186 0.002 . . . . . . . 59 Q H . 53279 1 183 . 1 . 1 59 59 GLN C C 13 175.311 0.086 . . . . . . . 59 Q C . 53279 1 184 . 1 . 1 59 59 GLN CA C 13 55.822 0.057 . . . . . . . 59 Q CA . 53279 1 185 . 1 . 1 59 59 GLN CB C 13 29.685 0.021 . . . . . . . 59 Q CB . 53279 1 186 . 1 . 1 59 59 GLN N N 15 122.208 0.029 . . . . . . . 59 Q N . 53279 1 187 . 1 . 1 60 60 VAL H H 1 7.919 0.003 . . . . . . . 60 V H . 53279 1 188 . 1 . 1 60 60 VAL C C 13 175.230 0.006 . . . . . . . 60 V C . 53279 1 189 . 1 . 1 60 60 VAL CA C 13 62.181 0.110 . . . . . . . 60 V CA . 53279 1 190 . 1 . 1 60 60 VAL CB C 13 32.906 0.053 . . . . . . . 60 V CB . 53279 1 191 . 1 . 1 60 60 VAL N N 15 120.114 0.045 . . . . . . . 60 V N . 53279 1 192 . 1 . 1 61 61 TRP H H 1 7.982 0.008 . . . . . . . 61 W H . 53279 1 193 . 1 . 1 61 61 TRP C C 13 175.103 0.103 . . . . . . . 61 W C . 53279 1 194 . 1 . 1 61 61 TRP CA C 13 56.863 0.033 . . . . . . . 61 W CA . 53279 1 195 . 1 . 1 61 61 TRP CB C 13 30.256 0.000 . . . . . . . 61 W CB . 53279 1 196 . 1 . 1 61 61 TRP N N 15 123.687 0.036 . . . . . . . 61 W N . 53279 1 197 . 1 . 1 62 62 TYR H H 1 7.511 0.012 . . . . . . . 62 Y H . 53279 1 198 . 1 . 1 62 62 TYR C C 13 174.253 0.221 . . . . . . . 62 Y C . 53279 1 199 . 1 . 1 62 62 TYR CA C 13 57.210 0.022 . . . . . . . 62 Y CA . 53279 1 200 . 1 . 1 62 62 TYR CB C 13 39.195 0.084 . . . . . . . 62 Y CB . 53279 1 201 . 1 . 1 62 62 TYR N N 15 120.731 0.039 . . . . . . . 62 Y N . 53279 1 202 . 1 . 1 63 63 TRP H H 1 7.882 0.005 . . . . . . . 63 W H . 53279 1 203 . 1 . 1 63 63 TRP CA C 13 54.611 0.071 . . . . . . . 63 W CA . 53279 1 204 . 1 . 1 63 63 TRP CB C 13 29.707 0.000 . . . . . . . 63 W CB . 53279 1 205 . 1 . 1 63 63 TRP N N 15 123.718 0.046 . . . . . . . 63 W N . 53279 1 206 . 1 . 1 64 64 PRO C C 13 176.221 0.003 . . . . . . . 64 P C . 53279 1 207 . 1 . 1 64 64 PRO CA C 13 63.584 0.097 . . . . . . . 64 P CA . 53279 1 208 . 1 . 1 64 64 PRO CB C 13 31.441 0.056 . . . . . . . 64 P CB . 53279 1 209 . 1 . 1 65 65 TYR H H 1 7.219 0.003 . . . . . . . 65 Y H . 53279 1 210 . 1 . 1 65 65 TYR C C 13 175.873 0.020 . . . . . . . 65 Y C . 53279 1 211 . 1 . 1 65 65 TYR CA C 13 57.535 0.023 . . . . . . . 65 Y CA . 53279 1 212 . 1 . 1 65 65 TYR CB C 13 38.463 0.010 . . . . . . . 65 Y CB . 53279 1 213 . 1 . 1 65 65 TYR N N 15 117.467 0.009 . . . . . . . 65 Y N . 53279 1 214 . 1 . 1 66 66 GLY H H 1 7.997 0.002 . . . . . . . 66 G H . 53279 1 215 . 1 . 1 66 66 GLY C C 13 172.825 0.065 . . . . . . . 66 G C . 53279 1 216 . 1 . 1 66 66 GLY CA C 13 45.123 0.064 . . . . . . . 66 G CA . 53279 1 217 . 1 . 1 66 66 GLY N N 15 109.077 0.011 . . . . . . . 66 G N . 53279 1 218 . 1 . 1 67 67 ALA H H 1 7.723 0.002 . . . . . . . 67 A H . 53279 1 219 . 1 . 1 67 67 ALA CA C 13 50.069 0.029 . . . . . . . 67 A CA . 53279 1 220 . 1 . 1 67 67 ALA CB C 13 18.537 0.000 . . . . . . . 67 A CB . 53279 1 221 . 1 . 1 67 67 ALA N N 15 123.408 0.022 . . . . . . . 67 A N . 53279 1 222 . 1 . 1 69 69 PRO C C 13 177.257 0.041 . . . . . . . 69 P C . 53279 1 223 . 1 . 1 69 69 PRO CA C 13 63.288 0.059 . . . . . . . 69 P CA . 53279 1 224 . 1 . 1 69 69 PRO CB C 13 31.851 0.014 . . . . . . . 69 P CB . 53279 1 225 . 1 . 1 70 70 GLY H H 1 8.334 0.003 . . . . . . . 70 G H . 53279 1 226 . 1 . 1 70 70 GLY C C 13 174.342 0.014 . . . . . . . 70 G C . 53279 1 227 . 1 . 1 70 70 GLY CA C 13 45.351 0.027 . . . . . . . 70 G CA . 53279 1 228 . 1 . 1 70 70 GLY N N 15 109.248 0.032 . . . . . . . 70 G N . 53279 1 229 . 1 . 1 71 71 SER H H 1 8.038 0.002 . . . . . . . 71 S H . 53279 1 230 . 1 . 1 71 71 SER C C 13 175.004 0.013 . . . . . . . 71 S C . 53279 1 231 . 1 . 1 71 71 SER CA C 13 58.714 0.056 . . . . . . . 71 S CA . 53279 1 232 . 1 . 1 71 71 SER CB C 13 64.109 0.027 . . . . . . . 71 S CB . 53279 1 233 . 1 . 1 71 71 SER N N 15 114.965 0.005 . . . . . . . 71 S N . 53279 1 234 . 1 . 1 72 72 GLY H H 1 8.413 0.002 . . . . . . . 72 G H . 53279 1 235 . 1 . 1 72 72 GLY CA C 13 45.566 0.046 . . . . . . . 72 G CA . 53279 1 236 . 1 . 1 72 72 GLY N N 15 110.251 0.015 . . . . . . . 72 G N . 53279 1 237 . 1 . 1 73 73 ASN C C 13 172.902 0.000 . . . . . . . 73 N C . 53279 1 238 . 1 . 1 74 74 GLN H H 1 8.339 0.005 . . . . . . . 74 Q H . 53279 1 239 . 1 . 1 74 74 GLN C C 13 174.656 0.000 . . . . . . . 74 Q C . 53279 1 240 . 1 . 1 74 74 GLN CA C 13 56.374 0.065 . . . . . . . 74 Q CA . 53279 1 241 . 1 . 1 74 74 GLN CB C 13 29.258 0.070 . . . . . . . 74 Q CB . 53279 1 242 . 1 . 1 74 74 GLN N N 15 120.639 0.000 . . . . . . . 74 Q N . 53279 1 243 . 1 . 1 75 75 GLN H H 1 8.332 0.003 . . . . . . . 75 Q H . 53279 1 244 . 1 . 1 75 75 GLN C C 13 176.066 0.002 . . . . . . . 75 Q C . 53279 1 245 . 1 . 1 75 75 GLN CA C 13 56.331 0.076 . . . . . . . 75 Q CA . 53279 1 246 . 1 . 1 75 75 GLN CB C 13 29.373 0.036 . . . . . . . 75 Q CB . 53279 1 247 . 1 . 1 75 75 GLN N N 15 120.430 0.019 . . . . . . . 75 Q N . 53279 1 248 . 1 . 1 76 76 SER H H 1 8.195 0.004 . . . . . . . 76 S H . 53279 1 249 . 1 . 1 76 76 SER C C 13 174.643 0.055 . . . . . . . 76 S C . 53279 1 250 . 1 . 1 76 76 SER CA C 13 58.700 0.081 . . . . . . . 76 S CA . 53279 1 251 . 1 . 1 76 76 SER CB C 13 63.824 0.051 . . . . . . . 76 S CB . 53279 1 252 . 1 . 1 76 76 SER N N 15 116.019 0.046 . . . . . . . 76 S N . 53279 1 253 . 1 . 1 77 77 GLN H H 1 8.350 0.002 . . . . . . . 77 Q H . 53279 1 254 . 1 . 1 77 77 GLN C C 13 176.075 0.014 . . . . . . . 77 Q C . 53279 1 255 . 1 . 1 77 77 GLN CA C 13 56.236 0.062 . . . . . . . 77 Q CA . 53279 1 256 . 1 . 1 77 77 GLN CB C 13 29.433 0.015 . . . . . . . 77 Q CB . 53279 1 257 . 1 . 1 77 77 GLN N N 15 121.638 0.024 . . . . . . . 77 Q N . 53279 1 258 . 1 . 1 78 78 THR H H 1 8.025 0.002 . . . . . . . 78 T H . 53279 1 259 . 1 . 1 78 78 THR C C 13 174.312 0.017 . . . . . . . 78 T C . 53279 1 260 . 1 . 1 78 78 THR CA C 13 62.282 0.101 . . . . . . . 78 T CA . 53279 1 261 . 1 . 1 78 78 THR CB C 13 69.720 0.038 . . . . . . . 78 T CB . 53279 1 262 . 1 . 1 78 78 THR N N 15 114.168 0.013 . . . . . . . 78 T N . 53279 1 263 . 1 . 1 79 79 GLN H H 1 8.208 0.002 . . . . . . . 79 Q H . 53279 1 264 . 1 . 1 79 79 GLN C C 13 175.358 0.057 . . . . . . . 79 Q C . 53279 1 265 . 1 . 1 79 79 GLN CA C 13 55.976 0.031 . . . . . . . 79 Q CA . 53279 1 266 . 1 . 1 79 79 GLN CB C 13 29.711 0.002 . . . . . . . 79 Q CB . 53279 1 267 . 1 . 1 79 79 GLN N N 15 122.364 0.009 . . . . . . . 79 Q N . 53279 1 268 . 1 . 1 80 80 VAL H H 1 7.988 0.003 . . . . . . . 80 V H . 53279 1 269 . 1 . 1 80 80 VAL C C 13 175.269 0.021 . . . . . . . 80 V C . 53279 1 270 . 1 . 1 80 80 VAL CA C 13 62.371 0.075 . . . . . . . 80 V CA . 53279 1 271 . 1 . 1 80 80 VAL CB C 13 32.800 0.020 . . . . . . . 80 V CB . 53279 1 272 . 1 . 1 80 80 VAL N N 15 120.855 0.021 . . . . . . . 80 V N . 53279 1 273 . 1 . 1 81 81 LEU H H 1 8.044 0.002 . . . . . . . 81 L H . 53279 1 274 . 1 . 1 81 81 LEU C C 13 176.126 0.112 . . . . . . . 81 L C . 53279 1 275 . 1 . 1 81 81 LEU CA C 13 54.909 0.113 . . . . . . . 81 L CA . 53279 1 276 . 1 . 1 81 81 LEU CB C 13 42.808 0.004 . . . . . . . 81 L CB . 53279 1 277 . 1 . 1 81 81 LEU N N 15 124.895 0.014 . . . . . . . 81 L N . 53279 1 278 . 1 . 1 82 82 TYR H H 1 7.808 0.005 . . . . . . . 82 Y H . 53279 1 279 . 1 . 1 82 82 TYR C C 13 174.380 0.023 . . . . . . . 82 Y C . 53279 1 280 . 1 . 1 82 82 TYR CA C 13 57.438 0.024 . . . . . . . 82 Y CA . 53279 1 281 . 1 . 1 82 82 TYR CB C 13 39.314 0.012 . . . . . . . 82 Y CB . 53279 1 282 . 1 . 1 82 82 TYR N N 15 119.891 0.039 . . . . . . . 82 Y N . 53279 1 283 . 1 . 1 83 83 TRP H H 1 7.967 0.003 . . . . . . . 83 W H . 53279 1 284 . 1 . 1 83 83 TRP CA C 13 54.626 0.071 . . . . . . . 83 W CA . 53279 1 285 . 1 . 1 83 83 TRP CB C 13 29.988 0.000 . . . . . . . 83 W CB . 53279 1 286 . 1 . 1 83 83 TRP N N 15 124.101 0.033 . . . . . . . 83 W N . 53279 1 287 . 1 . 1 84 84 PRO C C 13 176.518 0.000 . . . . . . . 84 P C . 53279 1 288 . 1 . 1 84 84 PRO CA C 13 63.120 0.037 . . . . . . . 84 P CA . 53279 1 289 . 1 . 1 84 84 PRO CB C 13 31.804 0.077 . . . . . . . 84 P CB . 53279 1 290 . 1 . 1 85 85 VAL H H 1 7.931 0.002 . . . . . . . 85 V H . 53279 1 291 . 1 . 1 85 85 VAL C C 13 176.539 0.005 . . . . . . . 85 V C . 53279 1 292 . 1 . 1 85 85 VAL CA C 13 62.506 0.017 . . . . . . . 85 V CA . 53279 1 293 . 1 . 1 85 85 VAL CB C 13 32.808 0.029 . . . . . . . 85 V CB . 53279 1 294 . 1 . 1 85 85 VAL N N 15 119.291 0.010 . . . . . . . 85 V N . 53279 1 295 . 1 . 1 86 86 GLY H H 1 8.314 0.001 . . . . . . . 86 G H . 53279 1 296 . 1 . 1 86 86 GLY C C 13 173.054 0.129 . . . . . . . 86 G C . 53279 1 297 . 1 . 1 86 86 GLY CA C 13 45.006 0.022 . . . . . . . 86 G CA . 53279 1 298 . 1 . 1 86 86 GLY N N 15 111.850 0.015 . . . . . . . 86 G N . 53279 1 299 . 1 . 1 87 87 ALA H H 1 7.865 0.001 . . . . . . . 87 A H . 53279 1 300 . 1 . 1 87 87 ALA CA C 13 50.335 0.001 . . . . . . . 87 A CA . 53279 1 301 . 1 . 1 87 87 ALA CB C 13 18.487 0.000 . . . . . . . 87 A CB . 53279 1 302 . 1 . 1 87 87 ALA N N 15 123.960 0.016 . . . . . . . 87 A N . 53279 1 303 . 1 . 1 88 88 PRO H H 1 8.563 0.000 . . . . . . . 88 P H . 53279 1 304 . 1 . 1 88 88 PRO C C 13 175.394 0.018 . . . . . . . 88 P C . 53279 1 305 . 1 . 1 88 88 PRO CA C 13 62.501 0.018 . . . . . . . 88 P CA . 53279 1 306 . 1 . 1 88 88 PRO N N 15 120.879 0.000 . . . . . . . 88 P N . 53279 1 307 . 1 . 1 89 89 MET H H 1 8.567 0.009 . . . . . . . 89 M H . 53279 1 308 . 1 . 1 89 89 MET C C 13 176.550 0.049 . . . . . . . 89 M C . 53279 1 309 . 1 . 1 89 89 MET CA C 13 55.608 0.036 . . . . . . . 89 M CA . 53279 1 310 . 1 . 1 89 89 MET CB C 13 33.275 0.060 . . . . . . . 89 M CB . 53279 1 311 . 1 . 1 89 89 MET N N 15 120.864 0.042 . . . . . . . 89 M N . 53279 1 312 . 1 . 1 90 90 GLY H H 1 8.234 0.002 . . . . . . . 90 G H . 53279 1 313 . 1 . 1 90 90 GLY C C 13 173.023 0.024 . . . . . . . 90 G C . 53279 1 314 . 1 . 1 90 90 GLY CA C 13 45.519 0.069 . . . . . . . 90 G CA . 53279 1 315 . 1 . 1 90 90 GLY N N 15 109.897 0.009 . . . . . . . 90 G N . 53279 1 316 . 1 . 1 91 91 GLN H H 1 7.734 0.002 . . . . . . . 91 Q H . 53279 1 317 . 1 . 1 91 91 GLN C C 13 180.128 0.000 . . . . . . . 91 Q C . 53279 1 318 . 1 . 1 91 91 GLN CA C 13 57.204 0.001 . . . . . . . 91 Q CA . 53279 1 319 . 1 . 1 91 91 GLN CB C 13 30.673 0.000 . . . . . . . 91 Q CB . 53279 1 320 . 1 . 1 91 91 GLN N N 15 124.300 0.008 . . . . . . . 91 Q N . 53279 1 stop_ save_