data_53269 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53269 _Entry.Title ; NP artificial IDP, backbone chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-10 _Entry.Accession_date 2025-07-10 _Entry.Last_release_date 2025-07-11 _Entry.Original_release_date 2025-07-11 _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 . . . . 53269 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53269 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 53269 '15N chemical shifts' 62 53269 '1H chemical shifts' 62 53269 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-06-11 . original BMRB . 53269 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53279 'Lag20 artificial IDP, backbone chemical shifts' 53269 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53269 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _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 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'PNAS Nexus' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 . . . . 53269 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53269 _Assembly.ID 1 _Assembly.Name His-TEV-NP _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 1 _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-NP 1 $entity_1 . . yes native no no . . . 53269 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53269 _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 YFQGGNMAQLPGQVQMGGQS VPGSPSYQVNQPSYGRYASN WGQPQPAGTYPQQPVGNQFV EPGTYSYPAWW ; _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 . 53269 1 2 . GLY . 53269 1 3 . SER . 53269 1 4 . SER . 53269 1 5 . HIS . 53269 1 6 . HIS . 53269 1 7 . HIS . 53269 1 8 . HIS . 53269 1 9 . HIS . 53269 1 10 . HIS . 53269 1 11 . HIS . 53269 1 12 . HIS . 53269 1 13 . HIS . 53269 1 14 . HIS . 53269 1 15 . HIS . 53269 1 16 . HIS . 53269 1 17 . SER . 53269 1 18 . GLU . 53269 1 19 . ASN . 53269 1 20 . LEU . 53269 1 21 . TYR . 53269 1 22 . PHE . 53269 1 23 . GLN . 53269 1 24 . GLY . 53269 1 25 . GLY . 53269 1 26 . ASN . 53269 1 27 . MET . 53269 1 28 . ALA . 53269 1 29 . GLN . 53269 1 30 . LEU . 53269 1 31 . PRO . 53269 1 32 . GLY . 53269 1 33 . GLN . 53269 1 34 . VAL . 53269 1 35 . GLN . 53269 1 36 . MET . 53269 1 37 . GLY . 53269 1 38 . GLY . 53269 1 39 . GLN . 53269 1 40 . SER . 53269 1 41 . VAL . 53269 1 42 . PRO . 53269 1 43 . GLY . 53269 1 44 . SER . 53269 1 45 . PRO . 53269 1 46 . SER . 53269 1 47 . TYR . 53269 1 48 . GLN . 53269 1 49 . VAL . 53269 1 50 . ASN . 53269 1 51 . GLN . 53269 1 52 . PRO . 53269 1 53 . SER . 53269 1 54 . TYR . 53269 1 55 . GLY . 53269 1 56 . ARG . 53269 1 57 . TYR . 53269 1 58 . ALA . 53269 1 59 . SER . 53269 1 60 . ASN . 53269 1 61 . TRP . 53269 1 62 . GLY . 53269 1 63 . GLN . 53269 1 64 . PRO . 53269 1 65 . GLN . 53269 1 66 . PRO . 53269 1 67 . ALA . 53269 1 68 . GLY . 53269 1 69 . THR . 53269 1 70 . TYR . 53269 1 71 . PRO . 53269 1 72 . GLN . 53269 1 73 . GLN . 53269 1 74 . PRO . 53269 1 75 . VAL . 53269 1 76 . GLY . 53269 1 77 . ASN . 53269 1 78 . GLN . 53269 1 79 . PHE . 53269 1 80 . VAL . 53269 1 81 . GLU . 53269 1 82 . PRO . 53269 1 83 . GLY . 53269 1 84 . THR . 53269 1 85 . TYR . 53269 1 86 . SER . 53269 1 87 . TYR . 53269 1 88 . PRO . 53269 1 89 . ALA . 53269 1 90 . TRP . 53269 1 91 . TRP . 53269 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 53269 1 . GLY 2 2 53269 1 . SER 3 3 53269 1 . SER 4 4 53269 1 . HIS 5 5 53269 1 . HIS 6 6 53269 1 . HIS 7 7 53269 1 . HIS 8 8 53269 1 . HIS 9 9 53269 1 . HIS 10 10 53269 1 . HIS 11 11 53269 1 . HIS 12 12 53269 1 . HIS 13 13 53269 1 . HIS 14 14 53269 1 . HIS 15 15 53269 1 . HIS 16 16 53269 1 . SER 17 17 53269 1 . GLU 18 18 53269 1 . ASN 19 19 53269 1 . LEU 20 20 53269 1 . TYR 21 21 53269 1 . PHE 22 22 53269 1 . GLN 23 23 53269 1 . GLY 24 24 53269 1 . GLY 25 25 53269 1 . ASN 26 26 53269 1 . MET 27 27 53269 1 . ALA 28 28 53269 1 . GLN 29 29 53269 1 . LEU 30 30 53269 1 . PRO 31 31 53269 1 . GLY 32 32 53269 1 . GLN 33 33 53269 1 . VAL 34 34 53269 1 . GLN 35 35 53269 1 . MET 36 36 53269 1 . GLY 37 37 53269 1 . GLY 38 38 53269 1 . GLN 39 39 53269 1 . SER 40 40 53269 1 . VAL 41 41 53269 1 . PRO 42 42 53269 1 . GLY 43 43 53269 1 . SER 44 44 53269 1 . PRO 45 45 53269 1 . SER 46 46 53269 1 . TYR 47 47 53269 1 . GLN 48 48 53269 1 . VAL 49 49 53269 1 . ASN 50 50 53269 1 . GLN 51 51 53269 1 . PRO 52 52 53269 1 . SER 53 53 53269 1 . TYR 54 54 53269 1 . GLY 55 55 53269 1 . ARG 56 56 53269 1 . TYR 57 57 53269 1 . ALA 58 58 53269 1 . SER 59 59 53269 1 . ASN 60 60 53269 1 . TRP 61 61 53269 1 . GLY 62 62 53269 1 . GLN 63 63 53269 1 . PRO 64 64 53269 1 . GLN 65 65 53269 1 . PRO 66 66 53269 1 . ALA 67 67 53269 1 . GLY 68 68 53269 1 . THR 69 69 53269 1 . TYR 70 70 53269 1 . PRO 71 71 53269 1 . GLN 72 72 53269 1 . GLN 73 73 53269 1 . PRO 74 74 53269 1 . VAL 75 75 53269 1 . GLY 76 76 53269 1 . ASN 77 77 53269 1 . GLN 78 78 53269 1 . PHE 79 79 53269 1 . VAL 80 80 53269 1 . GLU 81 81 53269 1 . PRO 82 82 53269 1 . GLY 83 83 53269 1 . THR 84 84 53269 1 . TYR 85 85 53269 1 . SER 86 86 53269 1 . TYR 87 87 53269 1 . PRO 88 88 53269 1 . ALA 89 89 53269 1 . TRP 90 90 53269 1 . TRP 91 91 53269 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 53269 _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 . . . . . . . . . . . . . 53269 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 53269 _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 . . . 53269 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53269 _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-NP '[U-13C; U-15N]' . . 1 $entity_1 . . 500 . . uM . . . . 53269 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53269 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 53269 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 53269 1 5 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53269 1 6 1,6-hexanediol 'natural abundance' . . . . . . 12 . . % . . . . 53269 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 53269 _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 53269 1 temperature 310 . K 53269 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53269 _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 . 53269 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53269 _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 . 53269 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53269 _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' . 53269 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 53269 _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 53269 _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 . . . . . . . . . . . . . . . . . 53269 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53269 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53269 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53269 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53269 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53269 1 7 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53269 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 53269 _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 . . . . . 53269 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53269 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53269 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 53269 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name His-TEV-NP _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' . . . 53269 1 2 '3D HNCACB' . . . 53269 1 3 '3D CBCA(CO)NH' . . . 53269 1 4 '3D HNCO' . . . 53269 1 5 '3D HN(CA)CO' . . . 53269 1 6 '3D HN(CO)CA' . . . 53269 1 7 '3D HNCA' . . . 53269 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 . . 53269 1 2 $software_2 . . 53269 1 3 $software_3 . . 53269 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 8.562 0.001 . . . . . . . 18 E H . 53269 1 2 . 1 . 1 18 18 GLU C C 13 175.999 0.000 . . . . . . . 18 E C . 53269 1 3 . 1 . 1 18 18 GLU CA C 13 56.907 0.000 . . . . . . . 18 E CA . 53269 1 4 . 1 . 1 18 18 GLU CB C 13 30.069 0.000 . . . . . . . 18 E CB . 53269 1 5 . 1 . 1 18 18 GLU N N 15 122.437 0.020 . . . . . . . 18 E N . 53269 1 6 . 1 . 1 19 19 ASN H H 1 8.299 0.002 . . . . . . . 19 N H . 53269 1 7 . 1 . 1 19 19 ASN C C 13 174.980 0.000 . . . . . . . 19 N C . 53269 1 8 . 1 . 1 19 19 ASN CA C 13 53.446 0.000 . . . . . . . 19 N CA . 53269 1 9 . 1 . 1 19 19 ASN CB C 13 38.852 0.000 . . . . . . . 19 N CB . 53269 1 10 . 1 . 1 19 19 ASN N N 15 118.643 0.011 . . . . . . . 19 N N . 53269 1 11 . 1 . 1 20 20 LEU H H 1 7.979 0.001 . . . . . . . 20 L H . 53269 1 12 . 1 . 1 20 20 LEU C C 13 176.766 0.000 . . . . . . . 20 L C . 53269 1 13 . 1 . 1 20 20 LEU CA C 13 55.588 0.000 . . . . . . . 20 L CA . 53269 1 14 . 1 . 1 20 20 LEU CB C 13 42.438 0.000 . . . . . . . 20 L CB . 53269 1 15 . 1 . 1 20 20 LEU N N 15 121.778 0.011 . . . . . . . 20 L N . 53269 1 16 . 1 . 1 21 21 TYR H H 1 7.907 0.002 . . . . . . . 21 Y H . 53269 1 17 . 1 . 1 21 21 TYR C C 13 175.430 0.000 . . . . . . . 21 Y C . 53269 1 18 . 1 . 1 21 21 TYR CA C 13 57.860 0.000 . . . . . . . 21 Y CA . 53269 1 19 . 1 . 1 21 21 TYR CB C 13 38.752 0.000 . . . . . . . 21 Y CB . 53269 1 20 . 1 . 1 21 21 TYR N N 15 119.006 0.016 . . . . . . . 21 Y N . 53269 1 21 . 1 . 1 22 22 PHE H H 1 7.895 0.001 . . . . . . . 22 F H . 53269 1 22 . 1 . 1 22 22 PHE C C 13 175.403 0.000 . . . . . . . 22 F C . 53269 1 23 . 1 . 1 22 22 PHE CA C 13 57.599 0.000 . . . . . . . 22 F CA . 53269 1 24 . 1 . 1 22 22 PHE CB C 13 39.596 0.000 . . . . . . . 22 F CB . 53269 1 25 . 1 . 1 22 22 PHE N N 15 120.468 0.003 . . . . . . . 22 F N . 53269 1 26 . 1 . 1 23 23 GLN H H 1 8.159 0.000 . . . . . . . 23 Q H . 53269 1 27 . 1 . 1 23 23 GLN C C 13 175.933 0.000 . . . . . . . 23 Q C . 53269 1 28 . 1 . 1 23 23 GLN CA C 13 55.923 0.000 . . . . . . . 23 Q CA . 53269 1 29 . 1 . 1 23 23 GLN CB C 13 29.494 0.000 . . . . . . . 23 Q CB . 53269 1 30 . 1 . 1 23 23 GLN N N 15 121.766 0.012 . . . . . . . 23 Q N . 53269 1 31 . 1 . 1 24 24 GLY H H 1 7.892 0.001 . . . . . . . 24 G H . 53269 1 32 . 1 . 1 24 24 GLY C C 13 174.371 0.000 . . . . . . . 24 G C . 53269 1 33 . 1 . 1 24 24 GLY CA C 13 45.432 0.000 . . . . . . . 24 G CA . 53269 1 34 . 1 . 1 24 24 GLY N N 15 108.916 0.004 . . . . . . . 24 G N . 53269 1 35 . 1 . 1 25 25 GLY H H 1 8.146 0.001 . . . . . . . 25 G H . 53269 1 36 . 1 . 1 25 25 GLY C C 13 173.756 0.000 . . . . . . . 25 G C . 53269 1 37 . 1 . 1 25 25 GLY CA C 13 45.336 0.000 . . . . . . . 25 G CA . 53269 1 38 . 1 . 1 25 25 GLY N N 15 108.124 0.004 . . . . . . . 25 G N . 53269 1 39 . 1 . 1 26 26 ASN H H 1 8.258 0.001 . . . . . . . 26 N H . 53269 1 40 . 1 . 1 26 26 ASN C C 13 175.198 0.000 . . . . . . . 26 N C . 53269 1 41 . 1 . 1 26 26 ASN CA C 13 53.466 0.000 . . . . . . . 26 N CA . 53269 1 42 . 1 . 1 26 26 ASN CB C 13 38.960 0.000 . . . . . . . 26 N CB . 53269 1 43 . 1 . 1 26 26 ASN N N 15 118.307 0.008 . . . . . . . 26 N N . 53269 1 44 . 1 . 1 27 27 MET H H 1 8.253 0.004 . . . . . . . 27 M H . 53269 1 45 . 1 . 1 27 27 MET C C 13 175.693 0.000 . . . . . . . 27 M C . 53269 1 46 . 1 . 1 27 27 MET CA C 13 55.629 0.000 . . . . . . . 27 M CA . 53269 1 47 . 1 . 1 27 27 MET CB C 13 32.794 0.000 . . . . . . . 27 M CB . 53269 1 48 . 1 . 1 27 27 MET N N 15 120.163 0.054 . . . . . . . 27 M N . 53269 1 49 . 1 . 1 28 28 ALA H H 1 8.090 0.001 . . . . . . . 28 A H . 53269 1 50 . 1 . 1 28 28 ALA C C 13 177.131 0.000 . . . . . . . 28 A C . 53269 1 51 . 1 . 1 28 28 ALA CA C 13 52.503 0.000 . . . . . . . 28 A CA . 53269 1 52 . 1 . 1 28 28 ALA CB C 13 19.298 0.000 . . . . . . . 28 A CB . 53269 1 53 . 1 . 1 28 28 ALA N N 15 123.839 0.035 . . . . . . . 28 A N . 53269 1 54 . 1 . 1 29 29 GLN H H 1 8.048 0.001 . . . . . . . 29 Q H . 53269 1 55 . 1 . 1 29 29 GLN C C 13 175.543 0.000 . . . . . . . 29 Q C . 53269 1 56 . 1 . 1 29 29 GLN CA C 13 55.587 0.000 . . . . . . . 29 Q CA . 53269 1 57 . 1 . 1 29 29 GLN CB C 13 29.773 0.000 . . . . . . . 29 Q CB . 53269 1 58 . 1 . 1 29 29 GLN N N 15 118.350 0.021 . . . . . . . 29 Q N . 53269 1 59 . 1 . 1 30 30 LEU H H 1 8.103 0.001 . . . . . . . 30 L H . 53269 1 60 . 1 . 1 30 30 LEU N N 15 124.051 0.033 . . . . . . . 30 L N . 53269 1 61 . 1 . 1 31 31 PRO C C 13 177.387 0.000 . . . . . . . 31 P C . 53269 1 62 . 1 . 1 31 31 PRO CA C 13 63.521 0.000 . . . . . . . 31 P CA . 53269 1 63 . 1 . 1 31 31 PRO CB C 13 31.945 0.000 . . . . . . . 31 P CB . 53269 1 64 . 1 . 1 32 32 GLY H H 1 8.394 0.004 . . . . . . . 32 G H . 53269 1 65 . 1 . 1 32 32 GLY C C 13 174.120 0.000 . . . . . . . 32 G C . 53269 1 66 . 1 . 1 32 32 GLY CA C 13 45.400 0.000 . . . . . . . 32 G CA . 53269 1 67 . 1 . 1 32 32 GLY N N 15 108.695 0.010 . . . . . . . 32 G N . 53269 1 68 . 1 . 1 33 33 GLN H H 1 8.025 0.001 . . . . . . . 33 Q H . 53269 1 69 . 1 . 1 33 33 GLN C C 13 175.941 0.000 . . . . . . . 33 Q C . 53269 1 70 . 1 . 1 33 33 GLN CA C 13 55.906 0.000 . . . . . . . 33 Q CA . 53269 1 71 . 1 . 1 33 33 GLN CB C 13 29.688 0.000 . . . . . . . 33 Q CB . 53269 1 72 . 1 . 1 33 33 GLN N N 15 119.250 0.013 . . . . . . . 33 Q N . 53269 1 73 . 1 . 1 34 34 VAL H H 1 8.040 0.002 . . . . . . . 34 V H . 53269 1 74 . 1 . 1 34 34 VAL C C 13 175.857 0.000 . . . . . . . 34 V C . 53269 1 75 . 1 . 1 34 34 VAL CA C 13 62.377 0.000 . . . . . . . 34 V CA . 53269 1 76 . 1 . 1 34 34 VAL CB C 13 32.814 0.000 . . . . . . . 34 V CB . 53269 1 77 . 1 . 1 34 34 VAL N N 15 120.428 0.033 . . . . . . . 34 V N . 53269 1 78 . 1 . 1 35 35 GLN H H 1 8.347 0.001 . . . . . . . 35 Q H . 53269 1 79 . 1 . 1 35 35 GLN C C 13 175.737 0.000 . . . . . . . 35 Q C . 53269 1 80 . 1 . 1 35 35 GLN CA C 13 55.675 0.000 . . . . . . . 35 Q CA . 53269 1 81 . 1 . 1 35 35 GLN CB C 13 29.498 0.000 . . . . . . . 35 Q CB . 53269 1 82 . 1 . 1 35 35 GLN N N 15 123.542 0.014 . . . . . . . 35 Q N . 53269 1 83 . 1 . 1 36 36 MET H H 1 8.368 0.001 . . . . . . . 36 M H . 53269 1 84 . 1 . 1 36 36 MET C C 13 176.537 0.000 . . . . . . . 36 M C . 53269 1 85 . 1 . 1 36 36 MET CA C 13 55.589 0.000 . . . . . . . 36 M CA . 53269 1 86 . 1 . 1 36 36 MET CB C 13 33.096 0.000 . . . . . . . 36 M CB . 53269 1 87 . 1 . 1 36 36 MET N N 15 121.748 0.018 . . . . . . . 36 M N . 53269 1 88 . 1 . 1 37 37 GLY H H 1 8.365 0.001 . . . . . . . 37 G H . 53269 1 89 . 1 . 1 37 37 GLY C C 13 174.541 0.000 . . . . . . . 37 G C . 53269 1 90 . 1 . 1 37 37 GLY CA C 13 45.451 0.000 . . . . . . . 37 G CA . 53269 1 91 . 1 . 1 37 37 GLY N N 15 109.725 0.012 . . . . . . . 37 G N . 53269 1 92 . 1 . 1 38 38 GLY H H 1 8.235 0.001 . . . . . . . 38 G H . 53269 1 93 . 1 . 1 38 38 GLY C C 13 174.004 0.000 . . . . . . . 38 G C . 53269 1 94 . 1 . 1 38 38 GLY CA C 13 45.325 0.000 . . . . . . . 38 G CA . 53269 1 95 . 1 . 1 38 38 GLY N N 15 108.345 0.006 . . . . . . . 38 G N . 53269 1 96 . 1 . 1 39 39 GLN H H 1 8.185 0.001 . . . . . . . 39 Q H . 53269 1 97 . 1 . 1 39 39 GLN C C 13 175.772 0.000 . . . . . . . 39 Q C . 53269 1 98 . 1 . 1 39 39 GLN CA C 13 55.717 0.000 . . . . . . . 39 Q CA . 53269 1 99 . 1 . 1 39 39 GLN CB C 13 29.814 0.000 . . . . . . . 39 Q CB . 53269 1 100 . 1 . 1 39 39 GLN N N 15 119.287 0.002 . . . . . . . 39 Q N . 53269 1 101 . 1 . 1 40 40 SER H H 1 8.281 0.001 . . . . . . . 40 S H . 53269 1 102 . 1 . 1 40 40 SER C C 13 173.909 0.000 . . . . . . . 40 S C . 53269 1 103 . 1 . 1 40 40 SER CA C 13 58.126 0.000 . . . . . . . 40 S CA . 53269 1 104 . 1 . 1 40 40 SER CB C 13 63.763 0.000 . . . . . . . 40 S CB . 53269 1 105 . 1 . 1 40 40 SER N N 15 116.947 0.003 . . . . . . . 40 S N . 53269 1 106 . 1 . 1 41 41 VAL H H 1 8.035 0.001 . . . . . . . 41 V H . 53269 1 107 . 1 . 1 41 41 VAL N N 15 121.977 0.049 . . . . . . . 41 V N . 53269 1 108 . 1 . 1 42 42 PRO C C 13 176.545 0.000 . . . . . . . 42 P C . 53269 1 109 . 1 . 1 42 42 PRO CA C 13 62.232 0.000 . . . . . . . 42 P CA . 53269 1 110 . 1 . 1 42 42 PRO CB C 13 32.878 0.000 . . . . . . . 42 P CB . 53269 1 111 . 1 . 1 43 43 GLY H H 1 8.322 0.001 . . . . . . . 43 G H . 53269 1 112 . 1 . 1 43 43 GLY C C 13 173.869 0.000 . . . . . . . 43 G C . 53269 1 113 . 1 . 1 43 43 GLY CA C 13 45.042 0.000 . . . . . . . 43 G CA . 53269 1 114 . 1 . 1 43 43 GLY N N 15 111.479 0.012 . . . . . . . 43 G N . 53269 1 115 . 1 . 1 44 44 SER H H 1 7.998 0.002 . . . . . . . 44 S H . 53269 1 116 . 1 . 1 44 44 SER N N 15 116.271 0.010 . . . . . . . 44 S N . 53269 1 117 . 1 . 1 45 45 PRO C C 13 176.778 0.000 . . . . . . . 45 P C . 53269 1 118 . 1 . 1 45 45 PRO CA C 13 63.452 0.000 . . . . . . . 45 P CA . 53269 1 119 . 1 . 1 45 45 PRO CB C 13 31.958 0.000 . . . . . . . 45 P CB . 53269 1 120 . 1 . 1 46 46 SER H H 1 8.146 0.002 . . . . . . . 46 S H . 53269 1 121 . 1 . 1 46 46 SER C C 13 174.131 0.000 . . . . . . . 46 S C . 53269 1 122 . 1 . 1 46 46 SER CA C 13 58.279 0.000 . . . . . . . 46 S CA . 53269 1 123 . 1 . 1 46 46 SER CB C 13 63.738 0.000 . . . . . . . 46 S CB . 53269 1 124 . 1 . 1 46 46 SER N N 15 114.591 0.016 . . . . . . . 46 S N . 53269 1 125 . 1 . 1 47 47 TYR H H 1 7.877 0.001 . . . . . . . 47 Y H . 53269 1 126 . 1 . 1 47 47 TYR C C 13 175.270 0.000 . . . . . . . 47 Y C . 53269 1 127 . 1 . 1 47 47 TYR CA C 13 57.830 0.000 . . . . . . . 47 Y CA . 53269 1 128 . 1 . 1 47 47 TYR CB C 13 38.764 0.000 . . . . . . . 47 Y CB . 53269 1 129 . 1 . 1 47 47 TYR N N 15 121.470 0.018 . . . . . . . 47 Y N . 53269 1 130 . 1 . 1 48 48 GLN H H 1 8.053 0.002 . . . . . . . 48 Q H . 53269 1 131 . 1 . 1 48 48 GLN C C 13 175.419 0.000 . . . . . . . 48 Q C . 53269 1 132 . 1 . 1 48 48 GLN CA C 13 55.647 0.000 . . . . . . . 48 Q CA . 53269 1 133 . 1 . 1 48 48 GLN CB C 13 29.770 0.000 . . . . . . . 48 Q CB . 53269 1 134 . 1 . 1 48 48 GLN N N 15 121.601 0.015 . . . . . . . 48 Q N . 53269 1 135 . 1 . 1 49 49 VAL H H 1 7.930 0.002 . . . . . . . 49 V H . 53269 1 136 . 1 . 1 49 49 VAL N N 15 120.003 0.012 . . . . . . . 49 V N . 53269 1 137 . 1 . 1 50 50 ASN C C 13 174.502 0.000 . . . . . . . 50 N C . 53269 1 138 . 1 . 1 50 50 ASN CA C 13 53.137 0.000 . . . . . . . 50 N CA . 53269 1 139 . 1 . 1 51 51 GLN H H 1 8.072 0.001 . . . . . . . 51 Q H . 53269 1 140 . 1 . 1 51 51 GLN N N 15 120.854 0.013 . . . . . . . 51 Q N . 53269 1 141 . 1 . 1 52 52 PRO C C 13 176.691 0.000 . . . . . . . 52 P C . 53269 1 142 . 1 . 1 52 52 PRO CA C 13 63.202 0.000 . . . . . . . 52 P CA . 53269 1 143 . 1 . 1 52 52 PRO CB C 13 31.999 0.000 . . . . . . . 52 P CB . 53269 1 144 . 1 . 1 53 53 SER H H 1 8.182 0.001 . . . . . . . 53 S H . 53269 1 145 . 1 . 1 53 53 SER C C 13 174.320 0.000 . . . . . . . 53 S C . 53269 1 146 . 1 . 1 53 53 SER CA C 13 58.173 0.000 . . . . . . . 53 S CA . 53269 1 147 . 1 . 1 53 53 SER CB C 13 63.750 0.000 . . . . . . . 53 S CB . 53269 1 148 . 1 . 1 53 53 SER N N 15 114.939 0.019 . . . . . . . 53 S N . 53269 1 149 . 1 . 1 54 54 TYR H H 1 7.983 0.001 . . . . . . . 54 Y H . 53269 1 150 . 1 . 1 54 54 TYR C C 13 176.203 0.000 . . . . . . . 54 Y C . 53269 1 151 . 1 . 1 54 54 TYR CA C 13 58.026 0.000 . . . . . . . 54 Y CA . 53269 1 152 . 1 . 1 54 54 TYR CB C 13 38.741 0.000 . . . . . . . 54 Y CB . 53269 1 153 . 1 . 1 54 54 TYR N N 15 121.197 0.004 . . . . . . . 54 Y N . 53269 1 154 . 1 . 1 55 55 GLY H H 1 8.172 0.001 . . . . . . . 55 G H . 53269 1 155 . 1 . 1 55 55 GLY N N 15 109.386 0.015 . . . . . . . 55 G N . 53269 1 156 . 1 . 1 56 56 ARG C C 13 175.878 0.000 . . . . . . . 56 R C . 53269 1 157 . 1 . 1 56 56 ARG CA C 13 56.274 0.000 . . . . . . . 56 R CA . 53269 1 158 . 1 . 1 56 56 ARG CB C 13 30.642 0.000 . . . . . . . 56 R CB . 53269 1 159 . 1 . 1 57 57 TYR H H 1 8.018 0.002 . . . . . . . 57 Y H . 53269 1 160 . 1 . 1 57 57 TYR C C 13 175.425 0.000 . . . . . . . 57 Y C . 53269 1 161 . 1 . 1 57 57 TYR CA C 13 57.572 0.000 . . . . . . . 57 Y CA . 53269 1 162 . 1 . 1 57 57 TYR CB C 13 38.761 0.000 . . . . . . . 57 Y CB . 53269 1 163 . 1 . 1 57 57 TYR N N 15 119.778 0.026 . . . . . . . 57 Y N . 53269 1 164 . 1 . 1 58 58 ALA H H 1 7.969 0.002 . . . . . . . 58 A H . 53269 1 165 . 1 . 1 58 58 ALA C C 13 177.330 0.000 . . . . . . . 58 A C . 53269 1 166 . 1 . 1 58 58 ALA CA C 13 52.435 0.000 . . . . . . . 58 A CA . 53269 1 167 . 1 . 1 58 58 ALA CB C 13 19.380 0.000 . . . . . . . 58 A CB . 53269 1 168 . 1 . 1 58 58 ALA N N 15 124.357 0.004 . . . . . . . 58 A N . 53269 1 169 . 1 . 1 59 59 SER H H 1 8.051 0.001 . . . . . . . 59 S H . 53269 1 170 . 1 . 1 59 59 SER C C 13 174.231 0.000 . . . . . . . 59 S C . 53269 1 171 . 1 . 1 59 59 SER CA C 13 58.446 0.000 . . . . . . . 59 S CA . 53269 1 172 . 1 . 1 59 59 SER CB C 13 63.698 0.000 . . . . . . . 59 S CB . 53269 1 173 . 1 . 1 59 59 SER N N 15 114.130 0.009 . . . . . . . 59 S N . 53269 1 174 . 1 . 1 60 60 ASN H H 1 8.207 0.000 . . . . . . . 60 N H . 53269 1 175 . 1 . 1 60 60 ASN C C 13 174.819 0.000 . . . . . . . 60 N C . 53269 1 176 . 1 . 1 60 60 ASN CA C 13 53.257 0.000 . . . . . . . 60 N CA . 53269 1 177 . 1 . 1 60 60 ASN CB C 13 38.757 0.000 . . . . . . . 60 N CB . 53269 1 178 . 1 . 1 60 60 ASN N N 15 119.589 0.006 . . . . . . . 60 N N . 53269 1 179 . 1 . 1 61 61 TRP H H 1 7.983 0.001 . . . . . . . 61 W H . 53269 1 180 . 1 . 1 61 61 TRP C C 13 176.504 0.000 . . . . . . . 61 W C . 53269 1 181 . 1 . 1 61 61 TRP CA C 13 57.577 0.000 . . . . . . . 61 W CA . 53269 1 182 . 1 . 1 61 61 TRP CB C 13 29.492 0.000 . . . . . . . 61 W CB . 53269 1 183 . 1 . 1 61 61 TRP N N 15 120.640 0.013 . . . . . . . 61 W N . 53269 1 184 . 1 . 1 62 62 GLY H H 1 8.082 0.002 . . . . . . . 62 G H . 53269 1 185 . 1 . 1 62 62 GLY C C 13 173.472 0.000 . . . . . . . 62 G C . 53269 1 186 . 1 . 1 62 62 GLY CA C 13 45.322 0.000 . . . . . . . 62 G CA . 53269 1 187 . 1 . 1 62 62 GLY N N 15 109.845 0.013 . . . . . . . 62 G N . 53269 1 188 . 1 . 1 63 63 GLN H H 1 7.872 0.001 . . . . . . . 63 Q H . 53269 1 189 . 1 . 1 63 63 GLN N N 15 120.093 0.020 . . . . . . . 63 Q N . 53269 1 190 . 1 . 1 64 64 PRO C C 13 176.383 0.000 . . . . . . . 64 P C . 53269 1 191 . 1 . 1 64 64 PRO CA C 13 62.802 0.000 . . . . . . . 64 P CA . 53269 1 192 . 1 . 1 64 64 PRO CB C 13 32.184 0.000 . . . . . . . 64 P CB . 53269 1 193 . 1 . 1 65 65 GLN H H 1 8.293 0.001 . . . . . . . 65 Q H . 53269 1 194 . 1 . 1 65 65 GLN N N 15 121.074 0.039 . . . . . . . 65 Q N . 53269 1 195 . 1 . 1 66 66 PRO C C 13 176.545 0.000 . . . . . . . 66 P C . 53269 1 196 . 1 . 1 66 66 PRO CA C 13 63.112 0.000 . . . . . . . 66 P CA . 53269 1 197 . 1 . 1 66 66 PRO CB C 13 32.000 0.000 . . . . . . . 66 P CB . 53269 1 198 . 1 . 1 67 67 ALA H H 1 8.347 0.001 . . . . . . . 67 A H . 53269 1 199 . 1 . 1 67 67 ALA C C 13 178.059 0.000 . . . . . . . 67 A C . 53269 1 200 . 1 . 1 67 67 ALA CA C 13 52.537 0.000 . . . . . . . 67 A CA . 53269 1 201 . 1 . 1 67 67 ALA CB C 13 19.282 0.000 . . . . . . . 67 A CB . 53269 1 202 . 1 . 1 67 67 ALA N N 15 124.318 0.008 . . . . . . . 67 A N . 53269 1 203 . 1 . 1 68 68 GLY H H 1 8.268 0.001 . . . . . . . 68 G H . 53269 1 204 . 1 . 1 68 68 GLY C C 13 173.839 0.000 . . . . . . . 68 G C . 53269 1 205 . 1 . 1 68 68 GLY CA C 13 45.333 0.000 . . . . . . . 68 G CA . 53269 1 206 . 1 . 1 68 68 GLY N N 15 107.654 0.012 . . . . . . . 68 G N . 53269 1 207 . 1 . 1 69 69 THR H H 1 7.754 0.000 . . . . . . . 69 T H . 53269 1 208 . 1 . 1 69 69 THR C C 13 173.682 0.000 . . . . . . . 69 T C . 53269 1 209 . 1 . 1 69 69 THR CA C 13 61.585 0.000 . . . . . . . 69 T CA . 53269 1 210 . 1 . 1 69 69 THR CB C 13 69.981 0.000 . . . . . . . 69 T CB . 53269 1 211 . 1 . 1 69 69 THR N N 15 112.876 0.004 . . . . . . . 69 T N . 53269 1 212 . 1 . 1 70 70 TYR H H 1 8.093 0.002 . . . . . . . 70 Y H . 53269 1 213 . 1 . 1 70 70 TYR N N 15 122.842 0.019 . . . . . . . 70 Y N . 53269 1 214 . 1 . 1 71 71 PRO C C 13 176.479 0.000 . . . . . . . 71 P C . 53269 1 215 . 1 . 1 71 71 PRO CA C 13 63.156 0.000 . . . . . . . 71 P CA . 53269 1 216 . 1 . 1 71 71 PRO CB C 13 31.904 0.000 . . . . . . . 71 P CB . 53269 1 217 . 1 . 1 72 72 GLN H H 1 8.269 0.002 . . . . . . . 72 Q H . 53269 1 218 . 1 . 1 72 72 GLN C C 13 175.503 0.000 . . . . . . . 72 Q C . 53269 1 219 . 1 . 1 72 72 GLN CA C 13 55.687 0.000 . . . . . . . 72 Q CA . 53269 1 220 . 1 . 1 72 72 GLN CB C 13 29.730 0.000 . . . . . . . 72 Q CB . 53269 1 221 . 1 . 1 72 72 GLN N N 15 119.943 0.026 . . . . . . . 72 Q N . 53269 1 222 . 1 . 1 73 73 GLN H H 1 8.230 0.001 . . . . . . . 73 Q H . 53269 1 223 . 1 . 1 73 73 GLN N N 15 121.967 0.009 . . . . . . . 73 Q N . 53269 1 224 . 1 . 1 74 74 PRO C C 13 176.588 0.000 . . . . . . . 74 P C . 53269 1 225 . 1 . 1 74 74 PRO CA C 13 63.102 0.000 . . . . . . . 74 P CA . 53269 1 226 . 1 . 1 74 74 PRO CB C 13 31.910 0.000 . . . . . . . 74 P CB . 53269 1 227 . 1 . 1 75 75 VAL H H 1 8.092 0.001 . . . . . . . 75 V H . 53269 1 228 . 1 . 1 75 75 VAL C C 13 176.531 0.000 . . . . . . . 75 V C . 53269 1 229 . 1 . 1 75 75 VAL CA C 13 63.194 0.000 . . . . . . . 75 V CA . 53269 1 230 . 1 . 1 75 75 VAL CB C 13 33.121 0.000 . . . . . . . 75 V CB . 53269 1 231 . 1 . 1 75 75 VAL N N 15 119.534 0.018 . . . . . . . 75 V N . 53269 1 232 . 1 . 1 76 76 GLY H H 1 8.417 0.004 . . . . . . . 76 G H . 53269 1 233 . 1 . 1 76 76 GLY C C 13 173.734 0.000 . . . . . . . 76 G C . 53269 1 234 . 1 . 1 76 76 GLY CA C 13 45.314 0.000 . . . . . . . 76 G CA . 53269 1 235 . 1 . 1 76 76 GLY N N 15 109.990 0.069 . . . . . . . 76 G N . 53269 1 236 . 1 . 1 77 77 ASN H H 1 8.210 0.000 . . . . . . . 77 N H . 53269 1 237 . 1 . 1 77 77 ASN C C 13 175.027 0.000 . . . . . . . 77 N C . 53269 1 238 . 1 . 1 77 77 ASN CA C 13 53.401 0.000 . . . . . . . 77 N CA . 53269 1 239 . 1 . 1 77 77 ASN CB C 13 39.025 0.000 . . . . . . . 77 N CB . 53269 1 240 . 1 . 1 77 77 ASN N N 15 118.482 0.009 . . . . . . . 77 N N . 53269 1 241 . 1 . 1 78 78 GLN H H 1 8.265 0.000 . . . . . . . 78 Q H . 53269 1 242 . 1 . 1 78 78 GLN C C 13 175.256 0.000 . . . . . . . 78 Q C . 53269 1 243 . 1 . 1 78 78 GLN CA C 13 55.969 0.000 . . . . . . . 78 Q CA . 53269 1 244 . 1 . 1 78 78 GLN CB C 13 29.424 0.000 . . . . . . . 78 Q CB . 53269 1 245 . 1 . 1 78 78 GLN N N 15 119.778 0.057 . . . . . . . 78 Q N . 53269 1 246 . 1 . 1 79 79 PHE H H 1 8.138 0.001 . . . . . . . 79 F H . 53269 1 247 . 1 . 1 79 79 PHE C C 13 175.032 0.000 . . . . . . . 79 F C . 53269 1 248 . 1 . 1 79 79 PHE CA C 13 57.643 0.000 . . . . . . . 79 F CA . 53269 1 249 . 1 . 1 79 79 PHE CB C 13 39.449 0.000 . . . . . . . 79 F CB . 53269 1 250 . 1 . 1 79 79 PHE N N 15 120.477 0.005 . . . . . . . 79 F N . 53269 1 251 . 1 . 1 80 80 VAL H H 1 7.717 0.002 . . . . . . . 80 V H . 53269 1 252 . 1 . 1 80 80 VAL C C 13 175.045 0.000 . . . . . . . 80 V C . 53269 1 253 . 1 . 1 80 80 VAL CA C 13 61.517 0.000 . . . . . . . 80 V CA . 53269 1 254 . 1 . 1 80 80 VAL CB C 13 33.227 0.000 . . . . . . . 80 V CB . 53269 1 255 . 1 . 1 80 80 VAL N N 15 121.167 0.018 . . . . . . . 80 V N . 53269 1 256 . 1 . 1 81 81 GLU H H 1 8.282 0.001 . . . . . . . 81 E H . 53269 1 257 . 1 . 1 81 81 GLU N N 15 125.510 0.004 . . . . . . . 81 E N . 53269 1 258 . 1 . 1 82 82 PRO C C 13 177.132 0.000 . . . . . . . 82 P C . 53269 1 259 . 1 . 1 82 82 PRO CA C 13 63.426 0.000 . . . . . . . 82 P CA . 53269 1 260 . 1 . 1 82 82 PRO CB C 13 31.925 0.000 . . . . . . . 82 P CB . 53269 1 261 . 1 . 1 83 83 GLY H H 1 8.309 0.001 . . . . . . . 83 G H . 53269 1 262 . 1 . 1 83 83 GLY C C 13 174.194 0.000 . . . . . . . 83 G C . 53269 1 263 . 1 . 1 83 83 GLY CA C 13 45.315 0.000 . . . . . . . 83 G CA . 53269 1 264 . 1 . 1 83 83 GLY N N 15 109.282 0.012 . . . . . . . 83 G N . 53269 1 265 . 1 . 1 84 84 THR H H 1 7.753 0.001 . . . . . . . 84 T H . 53269 1 266 . 1 . 1 84 84 THR C C 13 173.125 0.000 . . . . . . . 84 T C . 53269 1 267 . 1 . 1 84 84 THR CA C 13 61.709 0.000 . . . . . . . 84 T CA . 53269 1 268 . 1 . 1 84 84 THR CB C 13 70.175 0.000 . . . . . . . 84 T CB . 53269 1 269 . 1 . 1 84 84 THR N N 15 113.127 0.054 . . . . . . . 84 T N . 53269 1 270 . 1 . 1 85 85 TYR H H 1 8.127 0.001 . . . . . . . 85 Y H . 53269 1 271 . 1 . 1 85 85 TYR C C 13 175.222 0.000 . . . . . . . 85 Y C . 53269 1 272 . 1 . 1 85 85 TYR CA C 13 57.631 0.000 . . . . . . . 85 Y CA . 53269 1 273 . 1 . 1 85 85 TYR CB C 13 39.021 0.000 . . . . . . . 85 Y CB . 53269 1 274 . 1 . 1 85 85 TYR N N 15 123.397 0.005 . . . . . . . 85 Y N . 53269 1 275 . 1 . 1 86 86 SER H H 1 7.856 0.001 . . . . . . . 86 S H . 53269 1 276 . 1 . 1 86 86 SER C C 13 173.054 0.000 . . . . . . . 86 S C . 53269 1 277 . 1 . 1 86 86 SER CA C 13 57.708 0.000 . . . . . . . 86 S CA . 53269 1 278 . 1 . 1 86 86 SER CB C 13 63.898 0.000 . . . . . . . 86 S CB . 53269 1 279 . 1 . 1 86 86 SER N N 15 116.670 0.023 . . . . . . . 86 S N . 53269 1 280 . 1 . 1 87 87 TYR H H 1 7.841 0.001 . . . . . . . 87 Y H . 53269 1 281 . 1 . 1 87 87 TYR N N 15 122.558 0.020 . . . . . . . 87 Y N . 53269 1 282 . 1 . 1 88 88 PRO C C 13 176.124 0.000 . . . . . . . 88 P C . 53269 1 283 . 1 . 1 88 88 PRO CA C 13 62.856 0.000 . . . . . . . 88 P CA . 53269 1 284 . 1 . 1 88 88 PRO CB C 13 31.597 0.000 . . . . . . . 88 P CB . 53269 1 285 . 1 . 1 89 89 ALA H H 1 8.002 0.002 . . . . . . . 89 A H . 53269 1 286 . 1 . 1 89 89 ALA C C 13 176.946 0.000 . . . . . . . 89 A C . 53269 1 287 . 1 . 1 89 89 ALA CA C 13 52.764 0.000 . . . . . . . 89 A CA . 53269 1 288 . 1 . 1 89 89 ALA CB C 13 19.062 0.000 . . . . . . . 89 A CB . 53269 1 289 . 1 . 1 89 89 ALA N N 15 123.002 0.008 . . . . . . . 89 A N . 53269 1 290 . 1 . 1 90 90 TRP H H 1 7.201 0.001 . . . . . . . 90 W H . 53269 1 291 . 1 . 1 90 90 TRP C C 13 174.737 0.000 . . . . . . . 90 W C . 53269 1 292 . 1 . 1 90 90 TRP CA C 13 56.029 0.000 . . . . . . . 90 W CA . 53269 1 293 . 1 . 1 90 90 TRP CB C 13 29.636 0.000 . . . . . . . 90 W CB . 53269 1 294 . 1 . 1 90 90 TRP N N 15 116.747 0.042 . . . . . . . 90 W N . 53269 1 295 . 1 . 1 91 91 TRP H H 1 7.188 0.002 . . . . . . . 91 W H . 53269 1 296 . 1 . 1 91 91 TRP N N 15 126.426 0.010 . . . . . . . 91 W N . 53269 1 stop_ save_