data_51492 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51492 _Entry.Title ; NTD TDP-43 with 3% SB3-10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-14 _Entry.Accession_date 2022-06-14 _Entry.Last_release_date 2022-06-14 _Entry.Original_release_date 2022-06-14 _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 Cristina Cantarutti . . . . 51492 2 Matteo Moretti . . . . 51492 3 Alessandra Corazza . . . . 51492 4 Fabrizio Chiti . . . . 51492 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51492 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 390 51492 '15N chemical shifts' 129 51492 '1H chemical shifts' 129 51492 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 . . 2022-08-08 . original BMRB . 51492 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51492 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35807552 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conversion of the Native N-Terminal Domain of TDP-43 into a Monomeric Alternative Fold with Lower Aggregation Propensity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-3049 _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 4309 _Citation.Page_last 4309 _Citation.Year 2022 _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 Matteo Moretti . . . . 51492 1 2 Isabella Marzi . . . . 51492 1 3 Cristina Cantarutti . . . . 51492 1 4 Mirella 'Vivoli Vega' . . . . 51492 1 5 Walter Mandaliti . . . . 51492 1 6 'Maria Chiara' Mimmi . . . . 51492 1 7 Francesco Bemporad . . . . 51492 1 8 Alessandra Corazza . . . . 51492 1 9 Fabrizio Chiti . . . . 51492 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51492 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of TDP-43' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _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 'TDP-43, form A' 1 $entity_1 . . yes 'partially disordered' yes no . . . 51492 1 2 'TDP-43, form B' 1 $entity_1 . . yes 'partially disordered' yes no . . . 51492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51492 _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 ; MSEYIRVTEDENDEPIEIPS EDDGTVLLSTVTAQFPGACG LRYRNPVSQCMRGVRLVEGI LHAPDAGWGNLVYVVNY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . 51492 1 2 . SER . 51492 1 3 . GLU . 51492 1 4 . TYR . 51492 1 5 . ILE . 51492 1 6 . ARG . 51492 1 7 . VAL . 51492 1 8 . THR . 51492 1 9 . GLU . 51492 1 10 . ASP . 51492 1 11 . GLU . 51492 1 12 . ASN . 51492 1 13 . ASP . 51492 1 14 . GLU . 51492 1 15 . PRO . 51492 1 16 . ILE . 51492 1 17 . GLU . 51492 1 18 . ILE . 51492 1 19 . PRO . 51492 1 20 . SER . 51492 1 21 . GLU . 51492 1 22 . ASP . 51492 1 23 . ASP . 51492 1 24 . GLY . 51492 1 25 . THR . 51492 1 26 . VAL . 51492 1 27 . LEU . 51492 1 28 . LEU . 51492 1 29 . SER . 51492 1 30 . THR . 51492 1 31 . VAL . 51492 1 32 . THR . 51492 1 33 . ALA . 51492 1 34 . GLN . 51492 1 35 . PHE . 51492 1 36 . PRO . 51492 1 37 . GLY . 51492 1 38 . ALA . 51492 1 39 . CYS . 51492 1 40 . GLY . 51492 1 41 . LEU . 51492 1 42 . ARG . 51492 1 43 . TYR . 51492 1 44 . ARG . 51492 1 45 . ASN . 51492 1 46 . PRO . 51492 1 47 . VAL . 51492 1 48 . SER . 51492 1 49 . GLN . 51492 1 50 . CYS . 51492 1 51 . MET . 51492 1 52 . ARG . 51492 1 53 . GLY . 51492 1 54 . VAL . 51492 1 55 . ARG . 51492 1 56 . LEU . 51492 1 57 . VAL . 51492 1 58 . GLU . 51492 1 59 . GLY . 51492 1 60 . ILE . 51492 1 61 . LEU . 51492 1 62 . HIS . 51492 1 63 . ALA . 51492 1 64 . PRO . 51492 1 65 . ASP . 51492 1 66 . ALA . 51492 1 67 . GLY . 51492 1 68 . TRP . 51492 1 69 . GLY . 51492 1 70 . ASN . 51492 1 71 . LEU . 51492 1 72 . VAL . 51492 1 73 . TYR . 51492 1 74 . VAL . 51492 1 75 . VAL . 51492 1 76 . ASN . 51492 1 77 . TYR . 51492 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 51492 1 . SER 2 2 51492 1 . GLU 3 3 51492 1 . TYR 4 4 51492 1 . ILE 5 5 51492 1 . ARG 6 6 51492 1 . VAL 7 7 51492 1 . THR 8 8 51492 1 . GLU 9 9 51492 1 . ASP 10 10 51492 1 . GLU 11 11 51492 1 . ASN 12 12 51492 1 . ASP 13 13 51492 1 . GLU 14 14 51492 1 . PRO 15 15 51492 1 . ILE 16 16 51492 1 . GLU 17 17 51492 1 . ILE 18 18 51492 1 . PRO 19 19 51492 1 . SER 20 20 51492 1 . GLU 21 21 51492 1 . ASP 22 22 51492 1 . ASP 23 23 51492 1 . GLY 24 24 51492 1 . THR 25 25 51492 1 . VAL 26 26 51492 1 . LEU 27 27 51492 1 . LEU 28 28 51492 1 . SER 29 29 51492 1 . THR 30 30 51492 1 . VAL 31 31 51492 1 . THR 32 32 51492 1 . ALA 33 33 51492 1 . GLN 34 34 51492 1 . PHE 35 35 51492 1 . PRO 36 36 51492 1 . GLY 37 37 51492 1 . ALA 38 38 51492 1 . CYS 39 39 51492 1 . GLY 40 40 51492 1 . LEU 41 41 51492 1 . ARG 42 42 51492 1 . TYR 43 43 51492 1 . ARG 44 44 51492 1 . ASN 45 45 51492 1 . PRO 46 46 51492 1 . VAL 47 47 51492 1 . SER 48 48 51492 1 . GLN 49 49 51492 1 . CYS 50 50 51492 1 . MET 51 51 51492 1 . ARG 52 52 51492 1 . GLY 53 53 51492 1 . VAL 54 54 51492 1 . ARG 55 55 51492 1 . LEU 56 56 51492 1 . VAL 57 57 51492 1 . GLU 58 58 51492 1 . GLY 59 59 51492 1 . ILE 60 60 51492 1 . LEU 61 61 51492 1 . HIS 62 62 51492 1 . ALA 63 63 51492 1 . PRO 64 64 51492 1 . ASP 65 65 51492 1 . ALA 66 66 51492 1 . GLY 67 67 51492 1 . TRP 68 68 51492 1 . GLY 69 69 51492 1 . ASN 70 70 51492 1 . LEU 71 71 51492 1 . VAL 72 72 51492 1 . TYR 73 73 51492 1 . VAL 74 74 51492 1 . VAL 75 75 51492 1 . ASN 76 76 51492 1 . TYR 77 77 51492 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 51492 _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 . . . . . . . . . . . . . 51492 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 51492 _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 . . pNIC28-Bsa4 . . . 51492 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51492 _Sample.ID 1 _Sample.Name TDP43_3%SB3-10 _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 'NTD TDP-43' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51492 1 2 'sulfobetaine 3-10' 'natural abundance' . . . . . . 3 . . % . . . . 51492 1 3 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 51492 1 4 'sodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 51492 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51492 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51492 1 7 TSP 'natural abundance' . . . . . . 10 . . uM . . . . 51492 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 51492 _Sample_condition_list.ID 1 _Sample_condition_list.Name assignment _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.08 . M 51492 1 pH 7.4 . pH 51492 1 pressure 1 . atm 51492 1 temperature 298 . K 51492 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51492 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51492 1 processing . 51492 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51492 _Software.ID 2 _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' . 51492 2 'peak picking' . 51492 2 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 51492 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance NEO' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51492 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51492 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51492 1 3 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51492 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51492 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51492 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51492 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 51492 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TSP _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 TSP 'methyl protons' . . . . ppm -0.015 internal indirect . . . . . . 51492 1 H 1 TSP 'methyl protons' . . . . ppm -0.015 internal direct 1 . . . . . 51492 1 N 15 TSP 'methyl protons' . . . . ppm -0.015 internal indirect . . . . . . 51492 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 51492 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tdp43_formA _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' . . . 51492 1 2 '3D HNCA' . . . 51492 1 3 '3D HN(CO)CA' . . . 51492 1 4 '3D HNCACB' . . . 51492 1 5 '3D HNCO' . . . 51492 1 6 '3D HN(CA)CO' . . . 51492 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 . . 51492 1 2 $software_2 . . 51492 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET H H 1 8.09203 . . 1 . . . . . 1 M HN . 51492 1 2 . 1 . 1 1 1 MET C C 13 177.208 . . 1 . . . . . 1 M CO . 51492 1 3 . 1 . 1 1 1 MET CA C 13 57.8606 . . 1 . . . . . 1 M CA . 51492 1 4 . 1 . 1 1 1 MET CB C 13 30.6836 . . 1 . . . . . 1 M CB . 51492 1 5 . 1 . 1 1 1 MET N N 15 120.093 . . 1 . . . . . 1 M N . 51492 1 6 . 1 . 1 2 2 SER H H 1 8.07203 . . 1 . . . . . 2 S HN . 51492 1 7 . 1 . 1 2 2 SER C C 13 175.793 . . 1 . . . . . 2 S CO . 51492 1 8 . 1 . 1 2 2 SER CA C 13 61.4966 . . 1 . . . . . 2 S CA . 51492 1 9 . 1 . 1 2 2 SER CB C 13 62.7706 . . 1 . . . . . 2 S CB . 51492 1 10 . 1 . 1 2 2 SER N N 15 114.118 . . 1 . . . . . 2 S N . 51492 1 11 . 1 . 1 3 3 GLU H H 1 7.91603 . . 1 . . . . . 3 E HN . 51492 1 12 . 1 . 1 3 3 GLU C C 13 177.302 . . 1 . . . . . 3 E CO . 51492 1 13 . 1 . 1 3 3 GLU CA C 13 58.0386 . . 1 . . . . . 3 E CA . 51492 1 14 . 1 . 1 3 3 GLU CB C 13 31.4816 . . 1 . . . . . 3 E CB . 51492 1 15 . 1 . 1 3 3 GLU N N 15 119.693 . . 1 . . . . . 3 E N . 51492 1 16 . 1 . 1 4 4 TYR H H 1 7.79303 . . 1 . . . . . 4 Y HN . 51492 1 17 . 1 . 1 4 4 TYR C C 13 176.168 . . 1 . . . . . 4 Y CO . 51492 1 18 . 1 . 1 4 4 TYR CA C 13 59.8106 . . 1 . . . . . 4 Y CA . 51492 1 19 . 1 . 1 4 4 TYR CB C 13 39.1706 . . 1 . . . . . 4 Y CB . 51492 1 20 . 1 . 1 4 4 TYR N N 15 117.865 . . 1 . . . . . 4 Y N . 51492 1 21 . 1 . 1 5 5 ILE H H 1 7.63903 . . 1 . . . . . 5 I HN . 51492 1 22 . 1 . 1 5 5 ILE C C 13 175.1 . . 1 . . . . . 5 I CO . 51492 1 23 . 1 . 1 5 5 ILE CA C 13 61.6436 . . 1 . . . . . 5 I CA . 51492 1 24 . 1 . 1 5 5 ILE CB C 13 38.5296 . . 1 . . . . . 5 I CB . 51492 1 25 . 1 . 1 5 5 ILE N N 15 115.013 . . 1 . . . . . 5 I N . 51492 1 26 . 1 . 1 6 6 ARG H H 1 7.70003 . . 1 . . . . . 6 R HN . 51492 1 27 . 1 . 1 6 6 ARG C C 13 176.395 . . 1 . . . . . 6 R CO . 51492 1 28 . 1 . 1 6 6 ARG CA C 13 56.7226 . . 1 . . . . . 6 R CA . 51492 1 29 . 1 . 1 6 6 ARG CB C 13 30.7296 . . 1 . . . . . 6 R CB . 51492 1 30 . 1 . 1 6 6 ARG N N 15 121.643 . . 1 . . . . . 6 R N . 51492 1 31 . 1 . 1 7 7 VAL H H 1 8.14103 . . 1 . . . . . 7 V HN . 51492 1 32 . 1 . 1 7 7 VAL C C 13 176.094 . . 1 . . . . . 7 V CO . 51492 1 33 . 1 . 1 7 7 VAL CA C 13 62.6716 . . 1 . . . . . 7 V CA . 51492 1 34 . 1 . 1 7 7 VAL CB C 13 32.6096 . . 1 . . . . . 7 V CB . 51492 1 35 . 1 . 1 7 7 VAL N N 15 119.052 . . 1 . . . . . 7 V N . 51492 1 36 . 1 . 1 8 8 THR H H 1 7.93803 . . 1 . . . . . 8 T HN . 51492 1 37 . 1 . 1 8 8 THR C C 13 174.35 . . 1 . . . . . 8 T CO . 51492 1 38 . 1 . 1 8 8 THR CA C 13 61.8046 . . 1 . . . . . 8 T CA . 51492 1 39 . 1 . 1 8 8 THR CB C 13 69.8566 . . 1 . . . . . 8 T CB . 51492 1 40 . 1 . 1 8 8 THR N N 15 115.304 . . 1 . . . . . 8 T N . 51492 1 41 . 1 . 1 9 9 GLU H H 1 8.34703 . . 1 . . . . . 9 E HN . 51492 1 42 . 1 . 1 9 9 GLU C C 13 176.065 . . 1 . . . . . 9 E CO . 51492 1 43 . 1 . 1 9 9 GLU CA C 13 56.5986 . . 1 . . . . . 9 E CA . 51492 1 44 . 1 . 1 9 9 GLU CB C 13 30.4416 . . 1 . . . . . 9 E CB . 51492 1 45 . 1 . 1 9 9 GLU N N 15 122.456 . . 1 . . . . . 9 E N . 51492 1 46 . 1 . 1 10 10 ASP H H 1 8.31103 . . 1 . . . . . 10 D HN . 51492 1 47 . 1 . 1 10 10 ASP C C 13 176.226 . . 1 . . . . . 10 D CO . 51492 1 48 . 1 . 1 10 10 ASP CA C 13 54.4226 . . 1 . . . . . 10 D CA . 51492 1 49 . 1 . 1 10 10 ASP CB C 13 41.4676 . . 1 . . . . . 10 D CB . 51492 1 50 . 1 . 1 10 10 ASP N N 15 121.291 . . 1 . . . . . 10 D N . 51492 1 51 . 1 . 1 11 11 GLU H H 1 8.42703 . . 1 . . . . . 11 E HN . 51492 1 52 . 1 . 1 11 11 GLU C C 13 176.157 . . 1 . . . . . 11 E CO . 51492 1 53 . 1 . 1 11 11 GLU CA C 13 56.6776 . . 1 . . . . . 11 E CA . 51492 1 54 . 1 . 1 11 11 GLU CB C 13 30.1536 . . 1 . . . . . 11 E CB . 51492 1 55 . 1 . 1 11 11 GLU N N 15 121.405 . . 1 . . . . . 11 E N . 51492 1 56 . 1 . 1 12 12 ASN H H 1 8.44803 . . 1 . . . . . 12 N HN . 51492 1 57 . 1 . 1 12 12 ASN C C 13 174.689 . . 1 . . . . . 12 N CO . 51492 1 58 . 1 . 1 12 12 ASN CA C 13 53.3086 . . 1 . . . . . 12 N CA . 51492 1 59 . 1 . 1 12 12 ASN CB C 13 39.4066 . . 1 . . . . . 12 N CB . 51492 1 60 . 1 . 1 12 12 ASN N N 15 119.552 . . 1 . . . . . 12 N N . 51492 1 61 . 1 . 1 13 13 ASP H H 1 8.28803 . . 1 . . . . . 13 D HN . 51492 1 62 . 1 . 1 13 13 ASP C C 13 175.768 . . 1 . . . . . 13 D CO . 51492 1 63 . 1 . 1 13 13 ASP CA C 13 54.1646 . . 1 . . . . . 13 D CA . 51492 1 64 . 1 . 1 13 13 ASP CB C 13 41.3246 . . 1 . . . . . 13 D CB . 51492 1 65 . 1 . 1 13 13 ASP N N 15 121.316 . . 1 . . . . . 13 D N . 51492 1 66 . 1 . 1 14 14 GLU H H 1 8.20603 . . 1 . . . . . 14 E HN . 51492 1 67 . 1 . 1 14 14 GLU C C 13 174.306 . . 1 . . . . . 14 E CO . 51492 1 68 . 1 . 1 14 14 GLU CA C 13 54.2636 . . 1 . . . . . 14 E CA . 51492 1 69 . 1 . 1 14 14 GLU CB C 13 29.9296 . . 1 . . . . . 14 E CB . 51492 1 70 . 1 . 1 14 14 GLU N N 15 122.306 . . 1 . . . . . 14 E N . 51492 1 71 . 1 . 1 15 15 PRO C C 13 176.595 . . 1 . . . . . 15 P CO . 51492 1 72 . 1 . 1 15 15 PRO CA C 13 62.9196 . . 1 . . . . . 15 P CA . 51492 1 73 . 1 . 1 15 15 PRO CB C 13 32.0846 . . 1 . . . . . 15 P CB . 51492 1 74 . 1 . 1 16 16 ILE H H 1 8.20503 . . 1 . . . . . 16 I HN . 51492 1 75 . 1 . 1 16 16 ILE C C 13 175.579 . . 1 . . . . . 16 I CO . 51492 1 76 . 1 . 1 16 16 ILE CA C 13 60.9246 . . 1 . . . . . 16 I CA . 51492 1 77 . 1 . 1 16 16 ILE CB C 13 38.9976 . . 1 . . . . . 16 I CB . 51492 1 78 . 1 . 1 16 16 ILE N N 15 121.155 . . 1 . . . . . 16 I N . 51492 1 79 . 1 . 1 17 17 GLU H H 1 8.31003 . . 1 . . . . . 17 E HN . 51492 1 80 . 1 . 1 17 17 GLU C C 13 175.482 . . 1 . . . . . 17 E CO . 51492 1 81 . 1 . 1 17 17 GLU CA C 13 55.6886 . . 1 . . . . . 17 E CA . 51492 1 82 . 1 . 1 17 17 GLU CB C 13 30.8076 . . 1 . . . . . 17 E CB . 51492 1 83 . 1 . 1 17 17 GLU N N 15 125.536 . . 1 . . . . . 17 E N . 51492 1 84 . 1 . 1 18 18 ILE H H 1 8.37503 . . 1 . . . . . 18 I HN . 51492 1 85 . 1 . 1 18 18 ILE C C 13 174.371 . . 1 . . . . . 18 I CO . 51492 1 86 . 1 . 1 18 18 ILE CA C 13 58.2896 . . 1 . . . . . 18 I CA . 51492 1 87 . 1 . 1 18 18 ILE CB C 13 38.5626 . . 1 . . . . . 18 I CB . 51492 1 88 . 1 . 1 18 18 ILE N N 15 124.483 . . 1 . . . . . 18 I N . 51492 1 89 . 1 . 1 19 19 PRO C C 13 176.36 . . 1 . . . . . 19 P CO . 51492 1 90 . 1 . 1 19 19 PRO CA C 13 62.9926 . . 1 . . . . . 19 P CA . 51492 1 91 . 1 . 1 20 20 SER H H 1 8.01903 . . 1 . . . . . 20 S HN . 51492 1 92 . 1 . 1 20 20 SER CA C 13 59.0946 . . 1 . . . . . 20 S CA . 51492 1 93 . 1 . 1 20 20 SER CB C 13 63.6446 . . 1 . . . . . 20 S CB . 51492 1 94 . 1 . 1 20 20 SER N N 15 117.251 . . 1 . . . . . 20 S N . 51492 1 95 . 1 . 1 22 22 ASP H H 1 8.32803 . . 1 . . . . . 22 D HN . 51492 1 96 . 1 . 1 22 22 ASP C C 13 175.989 . . 1 . . . . . 22 D CO . 51492 1 97 . 1 . 1 22 22 ASP CA C 13 53.9526 . . 1 . . . . . 22 D CA . 51492 1 98 . 1 . 1 22 22 ASP CB C 13 41.3626 . . 1 . . . . . 22 D CB . 51492 1 99 . 1 . 1 22 22 ASP N N 15 123.806 . . 1 . . . . . 22 D N . 51492 1 100 . 1 . 1 23 23 ASP H H 1 8.35003 . . 1 . . . . . 23 D HN . 51492 1 101 . 1 . 1 23 23 ASP C C 13 177.543 . . 1 . . . . . 23 D CO . 51492 1 102 . 1 . 1 23 23 ASP CA C 13 55.2066 . . 1 . . . . . 23 D CA . 51492 1 103 . 1 . 1 23 23 ASP CB C 13 41.8926 . . 1 . . . . . 23 D CB . 51492 1 104 . 1 . 1 23 23 ASP N N 15 123.259 . . 1 . . . . . 23 D N . 51492 1 105 . 1 . 1 24 24 GLY H H 1 8.48903 . . 1 . . . . . 24 G HN . 51492 1 106 . 1 . 1 24 24 GLY C C 13 174.811 . . 1 . . . . . 24 G CO . 51492 1 107 . 1 . 1 24 24 GLY CA C 13 46.0186 . . 1 . . . . . 24 G CA . 51492 1 108 . 1 . 1 24 24 GLY N N 15 108.07 . . 1 . . . . . 24 G N . 51492 1 109 . 1 . 1 25 25 THR H H 1 8.30803 . . 1 . . . . . 25 T HN . 51492 1 110 . 1 . 1 25 25 THR C C 13 176.7446 . . 1 . . . . . 25 T CO . 51492 1 111 . 1 . 1 25 25 THR CA C 13 65.1346 . . 1 . . . . . 25 T CA . 51492 1 112 . 1 . 1 25 25 THR CB C 13 68.9886 . . 1 . . . . . 25 T CB . 51492 1 113 . 1 . 1 25 25 THR N N 15 117.914 . . 1 . . . . . 25 T N . 51492 1 114 . 1 . 1 26 26 VAL H H 1 8.75303 . . 1 . . . . . 26 V HN . 51492 1 115 . 1 . 1 26 26 VAL C C 13 178.938 . . 1 . . . . . 26 V CO . 51492 1 116 . 1 . 1 26 26 VAL CA C 13 65.9636 . . 1 . . . . . 26 V CA . 51492 1 117 . 1 . 1 26 26 VAL N N 15 123.71 . . 1 . . . . . 26 V N . 51492 1 118 . 1 . 1 27 27 LEU H H 1 8.32803 . . 1 . . . . . 27 L HN . 51492 1 119 . 1 . 1 27 27 LEU C C 13 178.373 . . 1 . . . . . 27 L CO . 51492 1 120 . 1 . 1 27 27 LEU CA C 13 58.3276 . . 1 . . . . . 27 L CA . 51492 1 121 . 1 . 1 27 27 LEU CB C 13 41.8596 . . 1 . . . . . 27 L CB . 51492 1 122 . 1 . 1 27 27 LEU N N 15 123.846 . . 1 . . . . . 27 L N . 51492 1 123 . 1 . 1 28 28 LEU H H 1 8.37303 . . 1 . . . . . 28 L HN . 51492 1 124 . 1 . 1 28 28 LEU C C 13 179.25 . . 1 . . . . . 28 L CO . 51492 1 125 . 1 . 1 28 28 LEU CA C 13 58.0536 . . 1 . . . . . 28 L CA . 51492 1 126 . 1 . 1 28 28 LEU CB C 13 41.6746 . . 1 . . . . . 28 L CB . 51492 1 127 . 1 . 1 28 28 LEU N N 15 118.51 . . 1 . . . . . 28 L N . 51492 1 128 . 1 . 1 29 29 SER H H 1 8.35803 . . 1 . . . . . 29 S HN . 51492 1 129 . 1 . 1 29 29 SER C C 13 175.163 . . 1 . . . . . 29 S CO . 51492 1 130 . 1 . 1 29 29 SER CA C 13 61.4776 . . 1 . . . . . 29 S CA . 51492 1 131 . 1 . 1 29 29 SER CB C 13 62.7446 . . 1 . . . . . 29 S CB . 51492 1 132 . 1 . 1 29 29 SER N N 15 115.647 . . 1 . . . . . 29 S N . 51492 1 133 . 1 . 1 30 30 THR H H 1 8.06903 . . 1 . . . . . 30 T HN . 51492 1 134 . 1 . 1 30 30 THR C C 13 176.063 . . 1 . . . . . 30 T CO . 51492 1 135 . 1 . 1 30 30 THR CA C 13 66.2086 . . 1 . . . . . 30 T CA . 51492 1 136 . 1 . 1 30 30 THR CB C 13 68.5436 . . 1 . . . . . 30 T CB . 51492 1 137 . 1 . 1 30 30 THR N N 15 117.664 . . 1 . . . . . 30 T N . 51492 1 138 . 1 . 1 31 31 VAL H H 1 8.12003 . . 1 . . . . . 31 V HN . 51492 1 139 . 1 . 1 31 31 VAL C C 13 177.373 . . 1 . . . . . 31 V CO . 51492 1 140 . 1 . 1 31 31 VAL CA C 13 66.3576 . . 1 . . . . . 31 V CA . 51492 1 141 . 1 . 1 31 31 VAL CB C 13 31.7226 . . 1 . . . . . 31 V CB . 51492 1 142 . 1 . 1 31 31 VAL N N 15 119.968 . . 1 . . . . . 31 V N . 51492 1 143 . 1 . 1 32 32 THR H H 1 8.14903 . . 1 . . . . . 32 T HN . 51492 1 144 . 1 . 1 32 32 THR C C 13 175.91 . . 1 . . . . . 32 T CO . 51492 1 145 . 1 . 1 32 32 THR CA C 13 65.3476 . . 1 . . . . . 32 T CA . 51492 1 146 . 1 . 1 32 32 THR CB C 13 68.9276 . . 1 . . . . . 32 T CB . 51492 1 147 . 1 . 1 32 32 THR N N 15 111.52 . . 1 . . . . . 32 T N . 51492 1 148 . 1 . 1 33 33 ALA H H 1 7.53703 . . 1 . . . . . 33 A HN . 51492 1 149 . 1 . 1 33 33 ALA C C 13 178.616 . . 1 . . . . . 33 A CO . 51492 1 150 . 1 . 1 33 33 ALA CA C 13 53.8566 . . 1 . . . . . 33 A CA . 51492 1 151 . 1 . 1 33 33 ALA CB C 13 18.9376 . . 1 . . . . . 33 A CB . 51492 1 152 . 1 . 1 33 33 ALA N N 15 121.679 . . 1 . . . . . 33 A N . 51492 1 153 . 1 . 1 34 34 GLN H H 1 7.68003 . . 1 . . . . . 34 Q HN . 51492 1 154 . 1 . 1 34 34 GLN C C 13 175.204 . . 1 . . . . . 34 Q CO . 51492 1 155 . 1 . 1 34 34 GLN CA C 13 55.6386 . . 1 . . . . . 34 Q CA . 51492 1 156 . 1 . 1 34 34 GLN CB C 13 28.8736 . . 1 . . . . . 34 Q CB . 51492 1 157 . 1 . 1 34 34 GLN N N 15 114.284 . . 1 . . . . . 34 Q N . 51492 1 158 . 1 . 1 35 35 PHE H H 1 7.78503 . . 1 . . . . . 35 F HN . 51492 1 159 . 1 . 1 35 35 PHE C C 13 175.234 . . 1 . . . . . 35 F CO . 51492 1 160 . 1 . 1 35 35 PHE CA C 13 55.7526 . . 1 . . . . . 35 F CA . 51492 1 161 . 1 . 1 35 35 PHE CB C 13 39.3566 . . 1 . . . . . 35 F CB . 51492 1 162 . 1 . 1 35 35 PHE N N 15 117.791 . . 1 . . . . . 35 F N . 51492 1 163 . 1 . 1 36 36 PRO C C 13 177.53 . . 1 . . . . . 36 P CO . 51492 1 164 . 1 . 1 36 36 PRO CA C 13 64.6906 . . 1 . . . . . 36 P CA . 51492 1 165 . 1 . 1 37 37 GLY H H 1 8.48003 . . 1 . . . . . 37 G HN . 51492 1 166 . 1 . 1 37 37 GLY C C 13 175.126 . . 1 . . . . . 37 G CO . 51492 1 167 . 1 . 1 37 37 GLY CA C 13 45.8326 . . 1 . . . . . 37 G CA . 51492 1 168 . 1 . 1 37 37 GLY N N 15 107.704 . . 1 . . . . . 37 G N . 51492 1 169 . 1 . 1 38 38 ALA H H 1 8.10303 . . 1 . . . . . 38 A HN . 51492 1 170 . 1 . 1 38 38 ALA C C 13 177.612 . . 1 . . . . . 38 A CO . 51492 1 171 . 1 . 1 38 38 ALA CA C 13 53.3006 . . 1 . . . . . 38 A CA . 51492 1 172 . 1 . 1 38 38 ALA CB C 13 19.3106 . . 1 . . . . . 38 A CB . 51492 1 173 . 1 . 1 38 38 ALA N N 15 123.411 . . 1 . . . . . 38 A N . 51492 1 174 . 1 . 1 39 39 CYS H H 1 8.04703 . . 1 . . . . . 39 C HN . 51492 1 175 . 1 . 1 39 39 CYS C C 13 174.353 . . 1 . . . . . 39 C CO . 51492 1 176 . 1 . 1 39 39 CYS CA C 13 59.3646 . . 1 . . . . . 39 C CA . 51492 1 177 . 1 . 1 39 39 CYS CB C 13 28.0376 . . 1 . . . . . 39 C CB . 51492 1 178 . 1 . 1 39 39 CYS N N 15 113.844 . . 1 . . . . . 39 C N . 51492 1 179 . 1 . 1 40 40 GLY H H 1 8.03603 . . 1 . . . . . 40 G HN . 51492 1 180 . 1 . 1 40 40 GLY C C 13 173.957 . . 1 . . . . . 40 G CO . 51492 1 181 . 1 . 1 40 40 GLY CA C 13 45.5996 . . 1 . . . . . 40 G CA . 51492 1 182 . 1 . 1 40 40 GLY N N 15 107.796 . . 1 . . . . . 40 G N . 51492 1 183 . 1 . 1 41 41 LEU H H 1 8.00103 . . 1 . . . . . 41 L HN . 51492 1 184 . 1 . 1 41 41 LEU C C 13 175.714 . . 1 . . . . . 41 L CO . 51492 1 185 . 1 . 1 41 41 LEU CA C 13 55.1216 . . 1 . . . . . 41 L CA . 51492 1 186 . 1 . 1 41 41 LEU CB C 13 42.2646 . . 1 . . . . . 41 L CB . 51492 1 187 . 1 . 1 41 41 LEU N N 15 120.579 . . 1 . . . . . 41 L N . 51492 1 188 . 1 . 1 42 42 ARG H H 1 7.66803 . . 1 . . . . . 42 R HN . 51492 1 189 . 1 . 1 42 42 ARG C C 13 180.398 . . 1 . . . . . 42 R CO . 51492 1 190 . 1 . 1 42 42 ARG CA C 13 57.2096 . . 1 . . . . . 42 R CA . 51492 1 191 . 1 . 1 42 42 ARG CB C 13 31.8246 . . 1 . . . . . 42 R CB . 51492 1 192 . 1 . 1 42 42 ARG N N 15 124.813 . . 1 . . . . . 42 R N . 51492 1 193 . 1 . 1 43 43 TYR H H 1 8.53103 . . 1 . . . . . 43 Y HN . 51492 1 194 . 1 . 1 43 43 TYR CA C 13 60.5666 . . 1 . . . . . 43 Y CA . 51492 1 195 . 1 . 1 43 43 TYR N N 15 118.475 . . 1 . . . . . 43 Y N . 51492 1 196 . 1 . 1 46 46 PRO C C 13 177.053 . . 1 . . . . . 46 P CO . 51492 1 197 . 1 . 1 46 46 PRO CA C 13 63.7216 . . 1 . . . . . 46 P CA . 51492 1 198 . 1 . 1 47 47 VAL H H 1 8.09203 . . 1 . . . . . 47 V HN . 51492 1 199 . 1 . 1 47 47 VAL C C 13 176.447 . . 1 . . . . . 47 V CO . 51492 1 200 . 1 . 1 47 47 VAL CA C 13 63.0296 . . 1 . . . . . 47 V CA . 51492 1 201 . 1 . 1 47 47 VAL CB C 13 32.1956 . . 1 . . . . . 47 V CB . 51492 1 202 . 1 . 1 47 47 VAL N N 15 118.149 . . 1 . . . . . 47 V N . 51492 1 203 . 1 . 1 48 48 SER H H 1 8.48203 . . 1 . . . . . 48 S HN . 51492 1 204 . 1 . 1 48 48 SER C C 13 174.745 . . 1 . . . . . 48 S CO . 51492 1 205 . 1 . 1 48 48 SER CA C 13 58.4626 . . 1 . . . . . 48 S CA . 51492 1 206 . 1 . 1 48 48 SER CB C 13 64.2036 . . 1 . . . . . 48 S CB . 51492 1 207 . 1 . 1 48 48 SER N N 15 116.399 . . 1 . . . . . 48 S N . 51492 1 208 . 1 . 1 49 49 GLN H H 1 8.54703 . . 1 . . . . . 49 Q HN . 51492 1 209 . 1 . 1 49 49 GLN C C 13 176.175 . . 1 . . . . . 49 Q CO . 51492 1 210 . 1 . 1 49 49 GLN CA C 13 56.7446 . . 1 . . . . . 49 Q CA . 51492 1 211 . 1 . 1 49 49 GLN CB C 13 30.3236 . . 1 . . . . . 49 Q CB . 51492 1 212 . 1 . 1 49 49 GLN N N 15 121.859 . . 1 . . . . . 49 Q N . 51492 1 213 . 1 . 1 52 52 ARG H H 1 8.45003 . . 1 . . . . . 52 R HN . 51492 1 214 . 1 . 1 52 52 ARG C C 13 174.796 . . 1 . . . . . 52 R CO . 51492 1 215 . 1 . 1 52 52 ARG CA C 13 58.7906 . . 1 . . . . . 52 R CA . 51492 1 216 . 1 . 1 52 52 ARG N N 15 117.716 . . 1 . . . . . 52 R N . 51492 1 217 . 1 . 1 53 53 GLY H H 1 8.35603 . . 1 . . . . . 53 G HN . 51492 1 218 . 1 . 1 53 53 GLY C C 13 173.802 . . 1 . . . . . 53 G CO . 51492 1 219 . 1 . 1 53 53 GLY CA C 13 45.4206 . . 1 . . . . . 53 G CA . 51492 1 220 . 1 . 1 53 53 GLY N N 15 110.064 . . 1 . . . . . 53 G N . 51492 1 221 . 1 . 1 54 54 VAL H H 1 7.86903 . . 1 . . . . . 54 V HN . 51492 1 222 . 1 . 1 54 54 VAL C C 13 175.015 . . 1 . . . . . 54 V CO . 51492 1 223 . 1 . 1 54 54 VAL CA C 13 61.8796 . . 1 . . . . . 54 V CA . 51492 1 224 . 1 . 1 54 54 VAL CB C 13 32.8976 . . 1 . . . . . 54 V CB . 51492 1 225 . 1 . 1 54 54 VAL N N 15 118.424 . . 1 . . . . . 54 V N . 51492 1 226 . 1 . 1 57 57 VAL C C 13 175.657 . . 1 . . . . . 57 V CO . 51492 1 227 . 1 . 1 57 57 VAL CA C 13 62.2206 . . 1 . . . . . 57 V CA . 51492 1 228 . 1 . 1 57 57 VAL CB C 13 32.6036 . . 1 . . . . . 57 V CB . 51492 1 229 . 1 . 1 58 58 GLU H H 1 8.85303 . . 1 . . . . . 58 E HN . 51492 1 230 . 1 . 1 58 58 GLU C C 13 177.002 . . 1 . . . . . 58 E CO . 51492 1 231 . 1 . 1 58 58 GLU CA C 13 57.8416 . . 1 . . . . . 58 E CA . 51492 1 232 . 1 . 1 58 58 GLU CB C 13 29.8246 . . 1 . . . . . 58 E CB . 51492 1 233 . 1 . 1 58 58 GLU N N 15 123.855 . . 1 . . . . . 58 E N . 51492 1 234 . 1 . 1 59 59 GLY H H 1 8.38503 . . 1 . . . . . 59 G HN . 51492 1 235 . 1 . 1 59 59 GLY C C 13 174.386 . . 1 . . . . . 59 G CO . 51492 1 236 . 1 . 1 59 59 GLY CA C 13 45.6226 . . 1 . . . . . 59 G CA . 51492 1 237 . 1 . 1 59 59 GLY N N 15 108.762 . . 1 . . . . . 59 G N . 51492 1 238 . 1 . 1 60 60 ILE H H 1 7.79403 . . 1 . . . . . 60 I HN . 51492 1 239 . 1 . 1 60 60 ILE C C 13 175.508 . . 1 . . . . . 60 I CO . 51492 1 240 . 1 . 1 60 60 ILE CA C 13 62.0726 . . 1 . . . . . 60 I CA . 51492 1 241 . 1 . 1 60 60 ILE CB C 13 38.6956 . . 1 . . . . . 60 I CB . 51492 1 242 . 1 . 1 60 60 ILE N N 15 118.724 . . 1 . . . . . 60 I N . 51492 1 243 . 1 . 1 61 61 LEU H H 1 8.01103 . . 1 . . . . . 61 L HN . 51492 1 244 . 1 . 1 61 61 LEU C C 13 176.25 . . 1 . . . . . 61 L CO . 51492 1 245 . 1 . 1 61 61 LEU CA C 13 55.1276 . . 1 . . . . . 61 L CA . 51492 1 246 . 1 . 1 61 61 LEU CB C 13 42.2256 . . 1 . . . . . 61 L CB . 51492 1 247 . 1 . 1 61 61 LEU N N 15 120.855 . . 1 . . . . . 61 L N . 51492 1 248 . 1 . 1 62 62 HIS H H 1 7.88703 . . 1 . . . . . 62 H HN . 51492 1 249 . 1 . 1 62 62 HIS C C 13 174.329 . . 1 . . . . . 62 H CO . 51492 1 250 . 1 . 1 62 62 HIS CA C 13 55.7026 . . 1 . . . . . 62 H CA . 51492 1 251 . 1 . 1 62 62 HIS CB C 13 31.0996 . . 1 . . . . . 62 H CB . 51492 1 252 . 1 . 1 62 62 HIS N N 15 118.281 . . 1 . . . . . 62 H N . 51492 1 253 . 1 . 1 63 63 ALA H H 1 8.12503 . . 1 . . . . . 63 A HN . 51492 1 254 . 1 . 1 63 63 ALA C C 13 175.35 . . 1 . . . . . 63 A CO . 51492 1 255 . 1 . 1 63 63 ALA CA C 13 50.5996 . . 1 . . . . . 63 A CA . 51492 1 256 . 1 . 1 63 63 ALA CB C 13 18.4216 . . 1 . . . . . 63 A CB . 51492 1 257 . 1 . 1 63 63 ALA N N 15 125.72 . . 1 . . . . . 63 A N . 51492 1 258 . 1 . 1 64 64 PRO C C 13 176.584 . . 1 . . . . . 64 P CO . 51492 1 259 . 1 . 1 64 64 PRO CA C 13 63.5616 . . 1 . . . . . 64 P CA . 51492 1 260 . 1 . 1 64 64 PRO CB C 13 31.9676 . . 1 . . . . . 64 P CB . 51492 1 261 . 1 . 1 65 65 ASP H H 1 8.26903 . . 1 . . . . . 65 D HN . 51492 1 262 . 1 . 1 65 65 ASP C C 13 176.018 . . 1 . . . . . 65 D CO . 51492 1 263 . 1 . 1 65 65 ASP CA C 13 54.2416 . . 1 . . . . . 65 D CA . 51492 1 264 . 1 . 1 65 65 ASP CB C 13 41.3556 . . 1 . . . . . 65 D CB . 51492 1 265 . 1 . 1 65 65 ASP N N 15 118.499 . . 1 . . . . . 65 D N . 51492 1 266 . 1 . 1 66 66 ALA H H 1 8.13003 . . 1 . . . . . 66 A HN . 51492 1 267 . 1 . 1 66 66 ALA C C 13 177.574 . . 1 . . . . . 66 A CO . 51492 1 268 . 1 . 1 66 66 ALA CA C 13 52.5986 . . 1 . . . . . 66 A CA . 51492 1 269 . 1 . 1 66 66 ALA CB C 13 19.2926 . . 1 . . . . . 66 A CB . 51492 1 270 . 1 . 1 66 66 ALA N N 15 123.572 . . 1 . . . . . 66 A N . 51492 1 271 . 1 . 1 67 67 GLY H H 1 8.28103 . . 1 . . . . . 67 G HN . 51492 1 272 . 1 . 1 67 67 GLY C C 13 175.253 . . 1 . . . . . 67 G CO . 51492 1 273 . 1 . 1 67 67 GLY CA C 13 45.6766 . . 1 . . . . . 67 G CA . 51492 1 274 . 1 . 1 67 67 GLY N N 15 106.256 . . 1 . . . . . 67 G N . 51492 1 275 . 1 . 1 68 68 TRP H H 1 8.41403 . . 1 . . . . . 68 W HN . 51492 1 276 . 1 . 1 68 68 TRP C C 13 177.408 . . 1 . . . . . 68 W CO . 51492 1 277 . 1 . 1 68 68 TRP CA C 13 59.1156 . . 1 . . . . . 68 W CA . 51492 1 278 . 1 . 1 68 68 TRP CB C 13 30.1516 . . 1 . . . . . 68 W CB . 51492 1 279 . 1 . 1 68 68 TRP N N 15 121.238 . . 1 . . . . . 68 W N . 51492 1 280 . 1 . 1 69 69 GLY H H 1 8.74003 . . 1 . . . . . 69 G HN . 51492 1 281 . 1 . 1 69 69 GLY C C 13 175.163 . . 1 . . . . . 69 G CO . 51492 1 282 . 1 . 1 69 69 GLY CA C 13 46.7296 . . 1 . . . . . 69 G CA . 51492 1 283 . 1 . 1 69 69 GLY N N 15 106.645 . . 1 . . . . . 69 G N . 51492 1 284 . 1 . 1 70 70 ASN H H 1 8.08403 . . 1 . . . . . 70 N HN . 51492 1 285 . 1 . 1 70 70 ASN C C 13 176.142 . . 1 . . . . . 70 N CO . 51492 1 286 . 1 . 1 70 70 ASN CA C 13 54.9216 . . 1 . . . . . 70 N CA . 51492 1 287 . 1 . 1 70 70 ASN CB C 13 38.7536 . . 1 . . . . . 70 N CB . 51492 1 288 . 1 . 1 70 70 ASN N N 15 117.706 . . 1 . . . . . 70 N N . 51492 1 289 . 1 . 1 71 71 LEU H H 1 8.03403 . . 1 . . . . . 71 L HN . 51492 1 290 . 1 . 1 71 71 LEU C C 13 177.442 . . 1 . . . . . 71 L CO . 51492 1 291 . 1 . 1 71 71 LEU CA C 13 57.0256 . . 1 . . . . . 71 L CA . 51492 1 292 . 1 . 1 71 71 LEU CB C 13 42.1966 . . 1 . . . . . 71 L CB . 51492 1 293 . 1 . 1 71 71 LEU N N 15 119.631 . . 1 . . . . . 71 L N . 51492 1 294 . 1 . 1 72 72 VAL H H 1 7.54703 . . 1 . . . . . 72 V HN . 51492 1 295 . 1 . 1 72 72 VAL C C 13 175.873 . . 1 . . . . . 72 V CO . 51492 1 296 . 1 . 1 72 72 VAL CA C 13 64.4036 . . 1 . . . . . 72 V CA . 51492 1 297 . 1 . 1 72 72 VAL CB C 13 31.8896 . . 1 . . . . . 72 V CB . 51492 1 298 . 1 . 1 72 72 VAL N N 15 114.555 . . 1 . . . . . 72 V N . 51492 1 299 . 1 . 1 73 73 TYR H H 1 7.46703 . . 1 . . . . . 73 Y HN . 51492 1 300 . 1 . 1 73 73 TYR C C 13 176.116 . . 1 . . . . . 73 Y CO . 51492 1 301 . 1 . 1 73 73 TYR CA C 13 59.5376 . . 1 . . . . . 73 Y CA . 51492 1 302 . 1 . 1 73 73 TYR CB C 13 38.6636 . . 1 . . . . . 73 Y CB . 51492 1 303 . 1 . 1 73 73 TYR N N 15 117.685 . . 1 . . . . . 73 Y N . 51492 1 304 . 1 . 1 74 74 VAL H H 1 7.58803 . . 1 . . . . . 74 V HN . 51492 1 305 . 1 . 1 74 74 VAL C C 13 175.143 . . 1 . . . . . 74 V CO . 51492 1 306 . 1 . 1 74 74 VAL CA C 13 63.3046 . . 1 . . . . . 74 V CA . 51492 1 307 . 1 . 1 74 74 VAL CB C 13 32.3456 . . 1 . . . . . 74 V CB . 51492 1 308 . 1 . 1 74 74 VAL N N 15 114.737 . . 1 . . . . . 74 V N . 51492 1 309 . 1 . 1 75 75 VAL H H 1 7.43803 . . 1 . . . . . 75 V HN . 51492 1 310 . 1 . 1 75 75 VAL C C 13 174.47 . . 1 . . . . . 75 V CO . 51492 1 311 . 1 . 1 75 75 VAL CA C 13 62.1816 . . 1 . . . . . 75 V CA . 51492 1 312 . 1 . 1 75 75 VAL CB C 13 32.3096 . . 1 . . . . . 75 V CB . 51492 1 313 . 1 . 1 75 75 VAL N N 15 114.392 . . 1 . . . . . 75 V N . 51492 1 314 . 1 . 1 76 76 ASN H H 1 7.75703 . . 1 . . . . . 76 N HN . 51492 1 315 . 1 . 1 76 76 ASN C C 13 173.395 . . 1 . . . . . 76 N CO . 51492 1 316 . 1 . 1 76 76 ASN CA C 13 52.8726 . . 1 . . . . . 76 N CA . 51492 1 317 . 1 . 1 76 76 ASN CB C 13 39.5596 . . 1 . . . . . 76 N CB . 51492 1 318 . 1 . 1 76 76 ASN N N 15 119.433 . . 1 . . . . . 76 N N . 51492 1 319 . 1 . 1 77 77 TYR H H 1 7.39103 . . 1 . . . . . 77 Y HN . 51492 1 320 . 1 . 1 77 77 TYR C C 13 179.37 . . 1 . . . . . 77 Y CO . 51492 1 321 . 1 . 1 77 77 TYR CA C 13 59.4686 . . 1 . . . . . 77 Y CA . 51492 1 322 . 1 . 1 77 77 TYR CB C 13 39.4836 . . 1 . . . . . 77 Y CB . 51492 1 323 . 1 . 1 77 77 TYR N N 15 124.854 . . 1 . . . . . 77 Y N . 51492 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51492 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name tdp43_formB _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' . . . 51492 2 2 '3D HNCA' . . . 51492 2 3 '3D HN(CO)CA' . . . 51492 2 4 '3D HNCACB' . . . 51492 2 5 '3D HNCO' . . . 51492 2 6 '3D HN(CA)CO' . . . 51492 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51492 2 2 $software_2 . . 51492 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 1 1 1 MET H H 1 8.09203 . . 1 . . . . . 1 M HN . 51492 2 2 . 2 . 1 1 1 MET C C 13 177.208 . . 1 . . . . . 1 M CO . 51492 2 3 . 2 . 1 1 1 MET CA C 13 57.8606 . . 1 . . . . . 1 M CA . 51492 2 4 . 2 . 1 1 1 MET CB C 13 30.6836 . . 1 . . . . . 1 M CB . 51492 2 5 . 2 . 1 1 1 MET N N 15 120.093 . . 1 . . . . . 1 M N . 51492 2 6 . 2 . 1 2 2 SER H H 1 8.07203 . . 1 . . . . . 2 S HN . 51492 2 7 . 2 . 1 2 2 SER C C 13 175.793 . . 1 . . . . . 2 S CO . 51492 2 8 . 2 . 1 2 2 SER CA C 13 61.4966 . . 1 . . . . . 2 S CA . 51492 2 9 . 2 . 1 2 2 SER CB C 13 62.7706 . . 1 . . . . . 2 S CB . 51492 2 10 . 2 . 1 2 2 SER N N 15 114.118 . . 1 . . . . . 2 S N . 51492 2 11 . 2 . 1 3 3 GLU H H 1 7.91603 . . 1 . . . . . 3 E HN . 51492 2 12 . 2 . 1 3 3 GLU C C 13 177.302 . . 1 . . . . . 3 E CO . 51492 2 13 . 2 . 1 3 3 GLU CA C 13 58.0386 . . 1 . . . . . 3 E CA . 51492 2 14 . 2 . 1 3 3 GLU CB C 13 31.4816 . . 1 . . . . . 3 E CB . 51492 2 15 . 2 . 1 3 3 GLU N N 15 119.693 . . 1 . . . . . 3 E N . 51492 2 16 . 2 . 1 4 4 TYR H H 1 7.79303 . . 1 . . . . . 4 Y HN . 51492 2 17 . 2 . 1 4 4 TYR C C 13 176.168 . . 1 . . . . . 4 Y CO . 51492 2 18 . 2 . 1 4 4 TYR CA C 13 59.8106 . . 1 . . . . . 4 Y CA . 51492 2 19 . 2 . 1 4 4 TYR CB C 13 39.1706 . . 1 . . . . . 4 Y CB . 51492 2 20 . 2 . 1 4 4 TYR N N 15 117.865 . . 1 . . . . . 4 Y N . 51492 2 21 . 2 . 1 5 5 ILE H H 1 7.63903 . . 1 . . . . . 5 I HN . 51492 2 22 . 2 . 1 5 5 ILE C C 13 175.1 . . 1 . . . . . 5 I CO . 51492 2 23 . 2 . 1 5 5 ILE CA C 13 61.6436 . . 1 . . . . . 5 I CA . 51492 2 24 . 2 . 1 5 5 ILE CB C 13 38.5296 . . 1 . . . . . 5 I CB . 51492 2 25 . 2 . 1 5 5 ILE N N 15 115.013 . . 1 . . . . . 5 I N . 51492 2 26 . 2 . 1 6 6 ARG H H 1 7.70003 . . 1 . . . . . 6 R HN . 51492 2 27 . 2 . 1 6 6 ARG C C 13 176.395 . . 1 . . . . . 6 R CO . 51492 2 28 . 2 . 1 6 6 ARG CA C 13 56.7226 . . 1 . . . . . 6 R CA . 51492 2 29 . 2 . 1 6 6 ARG CB C 13 30.7296 . . 1 . . . . . 6 R CB . 51492 2 30 . 2 . 1 6 6 ARG N N 15 121.643 . . 1 . . . . . 6 R N . 51492 2 31 . 2 . 1 7 7 VAL H H 1 8.14103 . . 1 . . . . . 7 V HN . 51492 2 32 . 2 . 1 7 7 VAL C C 13 176.094 . . 1 . . . . . 7 V CO . 51492 2 33 . 2 . 1 7 7 VAL CA C 13 62.6716 . . 1 . . . . . 7 V CA . 51492 2 34 . 2 . 1 7 7 VAL CB C 13 32.6096 . . 1 . . . . . 7 V CB . 51492 2 35 . 2 . 1 7 7 VAL N N 15 119.052 . . 1 . . . . . 7 V N . 51492 2 36 . 2 . 1 8 8 THR H H 1 7.93803 . . 1 . . . . . 8 T HN . 51492 2 37 . 2 . 1 8 8 THR C C 13 174.35 . . 1 . . . . . 8 T CO . 51492 2 38 . 2 . 1 8 8 THR CA C 13 61.8046 . . 1 . . . . . 8 T CA . 51492 2 39 . 2 . 1 8 8 THR CB C 13 69.8566 . . 1 . . . . . 8 T CB . 51492 2 40 . 2 . 1 8 8 THR N N 15 115.304 . . 1 . . . . . 8 T N . 51492 2 41 . 2 . 1 9 9 GLU H H 1 8.34703 . . 1 . . . . . 9 E HN . 51492 2 42 . 2 . 1 9 9 GLU C C 13 176.065 . . 1 . . . . . 9 E CO . 51492 2 43 . 2 . 1 9 9 GLU CA C 13 56.5986 . . 1 . . . . . 9 E CA . 51492 2 44 . 2 . 1 9 9 GLU CB C 13 30.4416 . . 1 . . . . . 9 E CB . 51492 2 45 . 2 . 1 9 9 GLU N N 15 122.456 . . 1 . . . . . 9 E N . 51492 2 46 . 2 . 1 10 10 ASP H H 1 8.31103 . . 1 . . . . . 10 D HN . 51492 2 47 . 2 . 1 10 10 ASP C C 13 176.226 . . 1 . . . . . 10 D CO . 51492 2 48 . 2 . 1 10 10 ASP CA C 13 54.4226 . . 1 . . . . . 10 D CA . 51492 2 49 . 2 . 1 10 10 ASP CB C 13 41.4676 . . 1 . . . . . 10 D CB . 51492 2 50 . 2 . 1 10 10 ASP N N 15 121.291 . . 1 . . . . . 10 D N . 51492 2 51 . 2 . 1 11 11 GLU H H 1 8.42703 . . 1 . . . . . 11 E HN . 51492 2 52 . 2 . 1 11 11 GLU C C 13 176.157 . . 1 . . . . . 11 E CO . 51492 2 53 . 2 . 1 11 11 GLU CA C 13 56.6776 . . 1 . . . . . 11 E CA . 51492 2 54 . 2 . 1 11 11 GLU CB C 13 30.1536 . . 1 . . . . . 11 E CB . 51492 2 55 . 2 . 1 11 11 GLU N N 15 121.405 . . 1 . . . . . 11 E N . 51492 2 56 . 2 . 1 12 12 ASN H H 1 8.44803 . . 1 . . . . . 12 N HN . 51492 2 57 . 2 . 1 12 12 ASN C C 13 174.689 . . 1 . . . . . 12 N CO . 51492 2 58 . 2 . 1 12 12 ASN CA C 13 53.3086 . . 1 . . . . . 12 N CA . 51492 2 59 . 2 . 1 12 12 ASN CB C 13 39.4066 . . 1 . . . . . 12 N CB . 51492 2 60 . 2 . 1 12 12 ASN N N 15 119.552 . . 1 . . . . . 12 N N . 51492 2 61 . 2 . 1 13 13 ASP H H 1 8.28803 . . 1 . . . . . 13 D HN . 51492 2 62 . 2 . 1 13 13 ASP C C 13 175.768 . . 1 . . . . . 13 D CO . 51492 2 63 . 2 . 1 13 13 ASP CA C 13 54.1646 . . 1 . . . . . 13 D CA . 51492 2 64 . 2 . 1 13 13 ASP CB C 13 41.3246 . . 1 . . . . . 13 D CB . 51492 2 65 . 2 . 1 13 13 ASP N N 15 121.316 . . 1 . . . . . 13 D N . 51492 2 66 . 2 . 1 14 14 GLU H H 1 8.20603 . . 1 . . . . . 14 E HN . 51492 2 67 . 2 . 1 14 14 GLU C C 13 174.306 . . 1 . . . . . 14 E CO . 51492 2 68 . 2 . 1 14 14 GLU CA C 13 54.2636 . . 1 . . . . . 14 E CA . 51492 2 69 . 2 . 1 14 14 GLU CB C 13 29.9296 . . 1 . . . . . 14 E CB . 51492 2 70 . 2 . 1 14 14 GLU N N 15 122.306 . . 1 . . . . . 14 E N . 51492 2 71 . 2 . 1 15 15 PRO C C 13 176.595 . . 1 . . . . . 15 P CO . 51492 2 72 . 2 . 1 15 15 PRO CA C 13 62.9196 . . 1 . . . . . 15 P CA . 51492 2 73 . 2 . 1 15 15 PRO CB C 13 32.0846 . . 1 . . . . . 15 P CB . 51492 2 74 . 2 . 1 16 16 ILE H H 1 8.20503 . . 1 . . . . . 16 I HN . 51492 2 75 . 2 . 1 16 16 ILE C C 13 175.579 . . 1 . . . . . 16 I CO . 51492 2 76 . 2 . 1 16 16 ILE CA C 13 60.9246 . . 1 . . . . . 16 I CA . 51492 2 77 . 2 . 1 16 16 ILE CB C 13 38.9976 . . 1 . . . . . 16 I CB . 51492 2 78 . 2 . 1 16 16 ILE N N 15 121.155 . . 1 . . . . . 16 I N . 51492 2 79 . 2 . 1 17 17 GLU H H 1 8.31003 . . 1 . . . . . 17 E HN . 51492 2 80 . 2 . 1 17 17 GLU C C 13 175.482 . . 1 . . . . . 17 E CO . 51492 2 81 . 2 . 1 17 17 GLU CA C 13 55.6886 . . 1 . . . . . 17 E CA . 51492 2 82 . 2 . 1 17 17 GLU CB C 13 30.8076 . . 1 . . . . . 17 E CB . 51492 2 83 . 2 . 1 17 17 GLU N N 15 125.536 . . 1 . . . . . 17 E N . 51492 2 84 . 2 . 1 18 18 ILE H H 1 8.37503 . . 1 . . . . . 18 I HN . 51492 2 85 . 2 . 1 18 18 ILE C C 13 174.371 . . 1 . . . . . 18 I CO . 51492 2 86 . 2 . 1 18 18 ILE CA C 13 58.2896 . . 1 . . . . . 18 I CA . 51492 2 87 . 2 . 1 18 18 ILE CB C 13 38.5626 . . 1 . . . . . 18 I CB . 51492 2 88 . 2 . 1 18 18 ILE N N 15 124.483 . . 1 . . . . . 18 I N . 51492 2 89 . 2 . 1 19 19 PRO C C 13 176.36 . . 1 . . . . . 19 P CO . 51492 2 90 . 2 . 1 19 19 PRO CA C 13 62.9926 . . 1 . . . . . 19 P CA . 51492 2 91 . 2 . 1 20 20 SER H H 1 8.01903 . . 1 . . . . . 20 S HN . 51492 2 92 . 2 . 1 20 20 SER CA C 13 59.0946 . . 1 . . . . . 20 S CA . 51492 2 93 . 2 . 1 20 20 SER CB C 13 63.6446 . . 1 . . . . . 20 S CB . 51492 2 94 . 2 . 1 20 20 SER N N 15 117.251 . . 1 . . . . . 20 S N . 51492 2 95 . 2 . 1 22 22 ASP H H 1 8.32803 . . 1 . . . . . 22 D HN . 51492 2 96 . 2 . 1 22 22 ASP C C 13 175.989 . . 1 . . . . . 22 D CO . 51492 2 97 . 2 . 1 22 22 ASP CA C 13 53.9526 . . 1 . . . . . 22 D CA . 51492 2 98 . 2 . 1 22 22 ASP CB C 13 41.3626 . . 1 . . . . . 22 D CB . 51492 2 99 . 2 . 1 22 22 ASP N N 15 123.806 . . 1 . . . . . 22 D N . 51492 2 100 . 2 . 1 23 23 ASP H H 1 8.35003 . . 1 . . . . . 23 D HN . 51492 2 101 . 2 . 1 23 23 ASP C C 13 177.543 . . 1 . . . . . 23 D CO . 51492 2 102 . 2 . 1 23 23 ASP CA C 13 55.2066 . . 1 . . . . . 23 D CA . 51492 2 103 . 2 . 1 23 23 ASP CB C 13 41.8926 . . 1 . . . . . 23 D CB . 51492 2 104 . 2 . 1 23 23 ASP N N 15 123.259 . . 1 . . . . . 23 D N . 51492 2 105 . 2 . 1 24 24 GLY H H 1 8.48603 . . 1 . . . . . 24 G HN . 51492 2 106 . 2 . 1 24 24 GLY C C 13 174.811 . . 1 . . . . . 24 G CO . 51492 2 107 . 2 . 1 24 24 GLY CA C 13 46.0186 . . 1 . . . . . 24 G CA . 51492 2 108 . 2 . 1 24 24 GLY N N 15 107.992 . . 1 . . . . . 24 G N . 51492 2 109 . 2 . 1 25 25 THR H H 1 8.03103 . . 1 . . . . . 25 T HN . 51492 2 110 . 2 . 1 25 25 THR C C 13 175.28 . . 1 . . . . . 25 T CO . 51492 2 111 . 2 . 1 25 25 THR CA C 13 63.3566 . . 1 . . . . . 25 T CA . 51492 2 112 . 2 . 1 25 25 THR CB C 13 68.9866 . . 1 . . . . . 25 T CB . 51492 2 113 . 2 . 1 25 25 THR N N 15 113.651 . . 1 . . . . . 25 T N . 51492 2 114 . 2 . 1 26 26 VAL H H 1 8.80603 . . 1 . . . . . 26 V HN . 51492 2 115 . 2 . 1 26 26 VAL C C 13 176.788 . . 1 . . . . . 26 V CO . 51492 2 116 . 2 . 1 26 26 VAL CA C 13 58.3736 . . 1 . . . . . 26 V CA . 51492 2 117 . 2 . 1 26 26 VAL CB C 13 29.4036 . . 1 . . . . . 26 V CB . 51492 2 118 . 2 . 1 26 26 VAL N N 15 122.074 . . 1 . . . . . 26 V N . 51492 2 119 . 2 . 1 27 27 LEU H H 1 8.28603 . . 1 . . . . . 27 L HN . 51492 2 120 . 2 . 1 27 27 LEU C C 13 176.134 . . 1 . . . . . 27 L CO . 51492 2 121 . 2 . 1 27 27 LEU CA C 13 54.6446 . . 1 . . . . . 27 L CA . 51492 2 122 . 2 . 1 27 27 LEU CB C 13 38.9506 . . 1 . . . . . 27 L CB . 51492 2 123 . 2 . 1 27 27 LEU N N 15 117.844 . . 1 . . . . . 27 L N . 51492 2 124 . 2 . 1 28 28 LEU H H 1 8.08703 . . 1 . . . . . 28 L HN . 51492 2 125 . 2 . 1 28 28 LEU C C 13 176.127 . . 1 . . . . . 28 L CO . 51492 2 126 . 2 . 1 28 28 LEU CA C 13 56.9866 . . 1 . . . . . 28 L CA . 51492 2 127 . 2 . 1 28 28 LEU CB C 13 38.9466 . . 1 . . . . . 28 L CB . 51492 2 128 . 2 . 1 28 28 LEU N N 15 121.34 . . 1 . . . . . 28 L N . 51492 2 129 . 2 . 1 29 29 SER H H 1 8.14203 . . 1 . . . . . 29 S HN . 51492 2 130 . 2 . 1 29 29 SER CA C 13 60.9966 . . 1 . . . . . 29 S CA . 51492 2 131 . 2 . 1 29 29 SER CB C 13 63.1166 . . 1 . . . . . 29 S CB . 51492 2 132 . 2 . 1 29 29 SER N N 15 114.756 . . 1 . . . . . 29 S N . 51492 2 133 . 2 . 1 30 30 THR H H 1 8.06903 . . 1 . . . . . 30 T HN . 51492 2 134 . 2 . 1 30 30 THR C C 13 176.063 . . 1 . . . . . 30 T CO . 51492 2 135 . 2 . 1 30 30 THR CA C 13 66.2086 . . 1 . . . . . 30 T CA . 51492 2 136 . 2 . 1 30 30 THR CB C 13 68.5436 . . 1 . . . . . 30 T CB . 51492 2 137 . 2 . 1 30 30 THR N N 15 117.664 . . 1 . . . . . 30 T N . 51492 2 138 . 2 . 1 31 31 VAL H H 1 8.12003 . . 1 . . . . . 31 V HN . 51492 2 139 . 2 . 1 31 31 VAL C C 13 177.373 . . 1 . . . . . 31 V CO . 51492 2 140 . 2 . 1 31 31 VAL CA C 13 66.3576 . . 1 . . . . . 31 V CA . 51492 2 141 . 2 . 1 31 31 VAL CB C 13 31.7226 . . 1 . . . . . 31 V CB . 51492 2 142 . 2 . 1 31 31 VAL N N 15 119.968 . . 1 . . . . . 31 V N . 51492 2 143 . 2 . 1 32 32 THR H H 1 8.14903 . . 1 . . . . . 32 T HN . 51492 2 144 . 2 . 1 32 32 THR C C 13 175.91 . . 1 . . . . . 32 T CO . 51492 2 145 . 2 . 1 32 32 THR CA C 13 65.3476 . . 1 . . . . . 32 T CA . 51492 2 146 . 2 . 1 32 32 THR CB C 13 68.9276 . . 1 . . . . . 32 T CB . 51492 2 147 . 2 . 1 32 32 THR N N 15 111.52 . . 1 . . . . . 32 T N . 51492 2 148 . 2 . 1 33 33 ALA H H 1 7.53703 . . 1 . . . . . 33 A HN . 51492 2 149 . 2 . 1 33 33 ALA C C 13 178.616 . . 1 . . . . . 33 A CO . 51492 2 150 . 2 . 1 33 33 ALA CA C 13 53.8566 . . 1 . . . . . 33 A CA . 51492 2 151 . 2 . 1 33 33 ALA CB C 13 18.9376 . . 1 . . . . . 33 A CB . 51492 2 152 . 2 . 1 33 33 ALA N N 15 121.679 . . 1 . . . . . 33 A N . 51492 2 153 . 2 . 1 34 34 GLN H H 1 7.68003 . . 1 . . . . . 34 Q HN . 51492 2 154 . 2 . 1 34 34 GLN C C 13 175.204 . . 1 . . . . . 34 Q CO . 51492 2 155 . 2 . 1 34 34 GLN CA C 13 55.6386 . . 1 . . . . . 34 Q CA . 51492 2 156 . 2 . 1 34 34 GLN CB C 13 28.8736 . . 1 . . . . . 34 Q CB . 51492 2 157 . 2 . 1 34 34 GLN N N 15 114.284 . . 1 . . . . . 34 Q N . 51492 2 158 . 2 . 1 35 35 PHE H H 1 7.78503 . . 1 . . . . . 35 F HN . 51492 2 159 . 2 . 1 35 35 PHE C C 13 175.234 . . 1 . . . . . 35 F CO . 51492 2 160 . 2 . 1 35 35 PHE CA C 13 55.7526 . . 1 . . . . . 35 F CA . 51492 2 161 . 2 . 1 35 35 PHE CB C 13 39.3566 . . 1 . . . . . 35 F CB . 51492 2 162 . 2 . 1 35 35 PHE N N 15 117.791 . . 1 . . . . . 35 F N . 51492 2 163 . 2 . 1 36 36 PRO C C 13 177.53 . . 1 . . . . . 36 P CO . 51492 2 164 . 2 . 1 36 36 PRO CA C 13 64.6906 . . 1 . . . . . 36 P CA . 51492 2 165 . 2 . 1 37 37 GLY H H 1 8.48003 . . 1 . . . . . 37 G HN . 51492 2 166 . 2 . 1 37 37 GLY C C 13 175.126 . . 1 . . . . . 37 G CO . 51492 2 167 . 2 . 1 37 37 GLY CA C 13 45.8326 . . 1 . . . . . 37 G CA . 51492 2 168 . 2 . 1 37 37 GLY N N 15 107.704 . . 1 . . . . . 37 G N . 51492 2 169 . 2 . 1 38 38 ALA H H 1 8.10303 . . 1 . . . . . 38 A HN . 51492 2 170 . 2 . 1 38 38 ALA C C 13 177.612 . . 1 . . . . . 38 A CO . 51492 2 171 . 2 . 1 38 38 ALA CA C 13 53.3006 . . 1 . . . . . 38 A CA . 51492 2 172 . 2 . 1 38 38 ALA CB C 13 19.3106 . . 1 . . . . . 38 A CB . 51492 2 173 . 2 . 1 38 38 ALA N N 15 123.411 . . 1 . . . . . 38 A N . 51492 2 174 . 2 . 1 39 39 CYS H H 1 8.04703 . . 1 . . . . . 39 C HN . 51492 2 175 . 2 . 1 39 39 CYS C C 13 174.353 . . 1 . . . . . 39 C CO . 51492 2 176 . 2 . 1 39 39 CYS CA C 13 59.3646 . . 1 . . . . . 39 C CA . 51492 2 177 . 2 . 1 39 39 CYS CB C 13 28.0376 . . 1 . . . . . 39 C CB . 51492 2 178 . 2 . 1 39 39 CYS N N 15 113.844 . . 1 . . . . . 39 C N . 51492 2 179 . 2 . 1 40 40 GLY H H 1 8.03603 . . 1 . . . . . 40 G HN . 51492 2 180 . 2 . 1 40 40 GLY C C 13 173.957 . . 1 . . . . . 40 G CO . 51492 2 181 . 2 . 1 40 40 GLY CA C 13 45.5996 . . 1 . . . . . 40 G CA . 51492 2 182 . 2 . 1 40 40 GLY N N 15 107.796 . . 1 . . . . . 40 G N . 51492 2 183 . 2 . 1 41 41 LEU H H 1 8.00103 . . 1 . . . . . 41 L HN . 51492 2 184 . 2 . 1 41 41 LEU C C 13 175.714 . . 1 . . . . . 41 L CO . 51492 2 185 . 2 . 1 41 41 LEU CA C 13 55.1216 . . 1 . . . . . 41 L CA . 51492 2 186 . 2 . 1 41 41 LEU CB C 13 42.2646 . . 1 . . . . . 41 L CB . 51492 2 187 . 2 . 1 41 41 LEU N N 15 120.579 . . 1 . . . . . 41 L N . 51492 2 188 . 2 . 1 42 42 ARG H H 1 7.66803 . . 1 . . . . . 42 R HN . 51492 2 189 . 2 . 1 42 42 ARG C C 13 180.398 . . 1 . . . . . 42 R CO . 51492 2 190 . 2 . 1 42 42 ARG CA C 13 57.2096 . . 1 . . . . . 42 R CA . 51492 2 191 . 2 . 1 42 42 ARG CB C 13 31.8246 . . 1 . . . . . 42 R CB . 51492 2 192 . 2 . 1 42 42 ARG N N 15 124.813 . . 1 . . . . . 42 R N . 51492 2 193 . 2 . 1 43 43 TYR H H 1 8.53103 . . 1 . . . . . 43 Y HN . 51492 2 194 . 2 . 1 43 43 TYR CA C 13 60.5666 . . 1 . . . . . 43 Y CA . 51492 2 195 . 2 . 1 43 43 TYR N N 15 118.475 . . 1 . . . . . 43 Y N . 51492 2 196 . 2 . 1 46 46 PRO C C 13 177.053 . . 1 . . . . . 46 P CO . 51492 2 197 . 2 . 1 46 46 PRO CA C 13 63.7216 . . 1 . . . . . 46 P CA . 51492 2 198 . 2 . 1 47 47 VAL H H 1 8.09203 . . 1 . . . . . 47 V HN . 51492 2 199 . 2 . 1 47 47 VAL C C 13 176.447 . . 1 . . . . . 47 V CO . 51492 2 200 . 2 . 1 47 47 VAL CA C 13 63.0296 . . 1 . . . . . 47 V CA . 51492 2 201 . 2 . 1 47 47 VAL CB C 13 32.1956 . . 1 . . . . . 47 V CB . 51492 2 202 . 2 . 1 47 47 VAL N N 15 118.149 . . 1 . . . . . 47 V N . 51492 2 203 . 2 . 1 48 48 SER H H 1 8.48203 . . 1 . . . . . 48 S HN . 51492 2 204 . 2 . 1 48 48 SER C C 13 174.745 . . 1 . . . . . 48 S CO . 51492 2 205 . 2 . 1 48 48 SER CA C 13 58.4626 . . 1 . . . . . 48 S CA . 51492 2 206 . 2 . 1 48 48 SER CB C 13 64.2036 . . 1 . . . . . 48 S CB . 51492 2 207 . 2 . 1 48 48 SER N N 15 116.399 . . 1 . . . . . 48 S N . 51492 2 208 . 2 . 1 49 49 GLN H H 1 8.54703 . . 1 . . . . . 49 Q HN . 51492 2 209 . 2 . 1 49 49 GLN C C 13 176.175 . . 1 . . . . . 49 Q CO . 51492 2 210 . 2 . 1 49 49 GLN CA C 13 56.7446 . . 1 . . . . . 49 Q CA . 51492 2 211 . 2 . 1 49 49 GLN CB C 13 30.3236 . . 1 . . . . . 49 Q CB . 51492 2 212 . 2 . 1 49 49 GLN N N 15 121.859 . . 1 . . . . . 49 Q N . 51492 2 213 . 2 . 1 52 52 ARG H H 1 8.45003 . . 1 . . . . . 52 R HN . 51492 2 214 . 2 . 1 52 52 ARG C C 13 174.796 . . 1 . . . . . 52 R CO . 51492 2 215 . 2 . 1 52 52 ARG CA C 13 58.7906 . . 1 . . . . . 52 R CA . 51492 2 216 . 2 . 1 52 52 ARG N N 15 117.716 . . 1 . . . . . 52 R N . 51492 2 217 . 2 . 1 53 53 GLY H H 1 8.35603 . . 1 . . . . . 53 G HN . 51492 2 218 . 2 . 1 53 53 GLY C C 13 173.802 . . 1 . . . . . 53 G CO . 51492 2 219 . 2 . 1 53 53 GLY CA C 13 45.4206 . . 1 . . . . . 53 G CA . 51492 2 220 . 2 . 1 53 53 GLY N N 15 110.064 . . 1 . . . . . 53 G N . 51492 2 221 . 2 . 1 54 54 VAL H H 1 7.86903 . . 1 . . . . . 54 V HN . 51492 2 222 . 2 . 1 54 54 VAL C C 13 175.015 . . 1 . . . . . 54 V CO . 51492 2 223 . 2 . 1 54 54 VAL CA C 13 61.8796 . . 1 . . . . . 54 V CA . 51492 2 224 . 2 . 1 54 54 VAL CB C 13 32.8976 . . 1 . . . . . 54 V CB . 51492 2 225 . 2 . 1 54 54 VAL N N 15 118.424 . . 1 . . . . . 54 V N . 51492 2 226 . 2 . 1 57 57 VAL H H 1 8.07203 . . 1 . . . . . 57 V HN . 51492 2 227 . 2 . 1 57 57 VAL C C 13 175.657 . . 1 . . . . . 57 V CO . 51492 2 228 . 2 . 1 57 57 VAL CA C 13 62.2206 . . 1 . . . . . 57 V CA . 51492 2 229 . 2 . 1 57 57 VAL CB C 13 32.6036 . . 1 . . . . . 57 V CB . 51492 2 230 . 2 . 1 57 57 VAL N N 15 118.077 . . 1 . . . . . 57 V N . 51492 2 231 . 2 . 1 58 58 GLU H H 1 8.85303 . . 1 . . . . . 58 E HN . 51492 2 232 . 2 . 1 58 58 GLU C C 13 177.002 . . 1 . . . . . 58 E CO . 51492 2 233 . 2 . 1 58 58 GLU CA C 13 57.8416 . . 1 . . . . . 58 E CA . 51492 2 234 . 2 . 1 58 58 GLU CB C 13 29.8246 . . 1 . . . . . 58 E CB . 51492 2 235 . 2 . 1 58 58 GLU N N 15 123.855 . . 1 . . . . . 58 E N . 51492 2 236 . 2 . 1 59 59 GLY H H 1 8.24203 . . 1 . . . . . 59 G HN . 51492 2 237 . 2 . 1 59 59 GLY C C 13 174.494 . . 1 . . . . . 59 G CO . 51492 2 238 . 2 . 1 59 59 GLY CA C 13 45.9696 . . 1 . . . . . 59 G CA . 51492 2 239 . 2 . 1 59 59 GLY N N 15 107.298 . . 1 . . . . . 59 G N . 51492 2 240 . 2 . 1 60 60 ILE H H 1 7.75603 . . 1 . . . . . 60 I HN . 51492 2 241 . 2 . 1 60 60 ILE C C 13 175.822 . . 1 . . . . . 60 I CO . 51492 2 242 . 2 . 1 60 60 ILE CA C 13 62.2216 . . 1 . . . . . 60 I CA . 51492 2 243 . 2 . 1 60 60 ILE CB C 13 39.5596 . . 1 . . . . . 60 I CB . 51492 2 244 . 2 . 1 60 60 ILE N N 15 119.097 . . 1 . . . . . 60 I N . 51492 2 245 . 2 . 1 61 61 LEU H H 1 8.01103 . . 1 . . . . . 61 L HN . 51492 2 246 . 2 . 1 61 61 LEU C C 13 176.25 . . 1 . . . . . 61 L CO . 51492 2 247 . 2 . 1 61 61 LEU CA C 13 55.1276 . . 1 . . . . . 61 L CA . 51492 2 248 . 2 . 1 61 61 LEU CB C 13 42.2256 . . 1 . . . . . 61 L CB . 51492 2 249 . 2 . 1 61 61 LEU N N 15 120.855 . . 1 . . . . . 61 L N . 51492 2 250 . 2 . 1 62 62 HIS H H 1 7.88703 . . 1 . . . . . 62 H HN . 51492 2 251 . 2 . 1 62 62 HIS C C 13 174.329 . . 1 . . . . . 62 H CO . 51492 2 252 . 2 . 1 62 62 HIS CA C 13 55.7026 . . 1 . . . . . 62 H CA . 51492 2 253 . 2 . 1 62 62 HIS CB C 13 31.0996 . . 1 . . . . . 62 H CB . 51492 2 254 . 2 . 1 62 62 HIS N N 15 118.281 . . 1 . . . . . 62 H N . 51492 2 255 . 2 . 1 63 63 ALA H H 1 8.02203 . . 1 . . . . . 63 A HN . 51492 2 256 . 2 . 1 63 63 ALA C C 13 175.312 . . 1 . . . . . 63 A CO . 51492 2 257 . 2 . 1 63 63 ALA CA C 13 50.7396 . . 1 . . . . . 63 A CA . 51492 2 258 . 2 . 1 63 63 ALA CB C 13 18.4156 . . 1 . . . . . 63 A CB . 51492 2 259 . 2 . 1 63 63 ALA N N 15 125.478 . . 1 . . . . . 63 A N . 51492 2 260 . 2 . 1 64 64 PRO C C 13 176.584 . . 1 . . . . . 64 P CO . 51492 2 261 . 2 . 1 64 64 PRO CA C 13 63.5616 . . 1 . . . . . 64 P CA . 51492 2 262 . 2 . 1 64 64 PRO CB C 13 31.9676 . . 1 . . . . . 64 P CB . 51492 2 263 . 2 . 1 65 65 ASP H H 1 8.26903 . . 1 . . . . . 65 D HN . 51492 2 264 . 2 . 1 65 65 ASP C C 13 176.018 . . 1 . . . . . 65 D CO . 51492 2 265 . 2 . 1 65 65 ASP CA C 13 54.2416 . . 1 . . . . . 65 D CA . 51492 2 266 . 2 . 1 65 65 ASP CB C 13 41.3556 . . 1 . . . . . 65 D CB . 51492 2 267 . 2 . 1 65 65 ASP N N 15 118.499 . . 1 . . . . . 65 D N . 51492 2 268 . 2 . 1 66 66 ALA H H 1 8.13003 . . 1 . . . . . 66 A HN . 51492 2 269 . 2 . 1 66 66 ALA C C 13 177.574 . . 1 . . . . . 66 A CO . 51492 2 270 . 2 . 1 66 66 ALA CA C 13 52.5986 . . 1 . . . . . 66 A CA . 51492 2 271 . 2 . 1 66 66 ALA CB C 13 19.2926 . . 1 . . . . . 66 A CB . 51492 2 272 . 2 . 1 66 66 ALA N N 15 123.572 . . 1 . . . . . 66 A N . 51492 2 273 . 2 . 1 67 67 GLY H H 1 8.28103 . . 1 . . . . . 67 G HN . 51492 2 274 . 2 . 1 67 67 GLY C C 13 175.253 . . 1 . . . . . 67 G CO . 51492 2 275 . 2 . 1 67 67 GLY CA C 13 45.6766 . . 1 . . . . . 67 G CA . 51492 2 276 . 2 . 1 67 67 GLY N N 15 106.256 . . 1 . . . . . 67 G N . 51492 2 277 . 2 . 1 68 68 TRP H H 1 8.41403 . . 1 . . . . . 68 W HN . 51492 2 278 . 2 . 1 68 68 TRP C C 13 177.408 . . 1 . . . . . 68 W CO . 51492 2 279 . 2 . 1 68 68 TRP CA C 13 59.1156 . . 1 . . . . . 68 W CA . 51492 2 280 . 2 . 1 68 68 TRP CB C 13 30.1516 . . 1 . . . . . 68 W CB . 51492 2 281 . 2 . 1 68 68 TRP N N 15 121.238 . . 1 . . . . . 68 W N . 51492 2 282 . 2 . 1 69 69 GLY H H 1 8.74003 . . 1 . . . . . 69 G HN . 51492 2 283 . 2 . 1 69 69 GLY C C 13 175.163 . . 1 . . . . . 69 G CO . 51492 2 284 . 2 . 1 69 69 GLY CA C 13 46.7296 . . 1 . . . . . 69 G CA . 51492 2 285 . 2 . 1 69 69 GLY N N 15 106.645 . . 1 . . . . . 69 G N . 51492 2 286 . 2 . 1 70 70 ASN H H 1 8.08403 . . 1 . . . . . 70 N HN . 51492 2 287 . 2 . 1 70 70 ASN C C 13 176.142 . . 1 . . . . . 70 N CO . 51492 2 288 . 2 . 1 70 70 ASN CA C 13 54.9216 . . 1 . . . . . 70 N CA . 51492 2 289 . 2 . 1 70 70 ASN CB C 13 38.7536 . . 1 . . . . . 70 N CB . 51492 2 290 . 2 . 1 70 70 ASN N N 15 117.706 . . 1 . . . . . 70 N N . 51492 2 291 . 2 . 1 71 71 LEU H H 1 8.03403 . . 1 . . . . . 71 L HN . 51492 2 292 . 2 . 1 71 71 LEU C C 13 177.442 . . 1 . . . . . 71 L CO . 51492 2 293 . 2 . 1 71 71 LEU CA C 13 57.0256 . . 1 . . . . . 71 L CA . 51492 2 294 . 2 . 1 71 71 LEU CB C 13 42.1966 . . 1 . . . . . 71 L CB . 51492 2 295 . 2 . 1 71 71 LEU N N 15 119.631 . . 1 . . . . . 71 L N . 51492 2 296 . 2 . 1 72 72 VAL H H 1 7.54703 . . 1 . . . . . 72 V HN . 51492 2 297 . 2 . 1 72 72 VAL C C 13 175.873 . . 1 . . . . . 72 V CO . 51492 2 298 . 2 . 1 72 72 VAL CA C 13 64.4036 . . 1 . . . . . 72 V CA . 51492 2 299 . 2 . 1 72 72 VAL CB C 13 31.8896 . . 1 . . . . . 72 V CB . 51492 2 300 . 2 . 1 72 72 VAL N N 15 114.555 . . 1 . . . . . 72 V N . 51492 2 301 . 2 . 1 73 73 TYR H H 1 7.46703 . . 1 . . . . . 73 Y HN . 51492 2 302 . 2 . 1 73 73 TYR C C 13 176.116 . . 1 . . . . . 73 Y CO . 51492 2 303 . 2 . 1 73 73 TYR CA C 13 59.5376 . . 1 . . . . . 73 Y CA . 51492 2 304 . 2 . 1 73 73 TYR CB C 13 38.6636 . . 1 . . . . . 73 Y CB . 51492 2 305 . 2 . 1 73 73 TYR N N 15 117.685 . . 1 . . . . . 73 Y N . 51492 2 306 . 2 . 1 74 74 VAL H H 1 7.58803 . . 1 . . . . . 74 V HN . 51492 2 307 . 2 . 1 74 74 VAL C C 13 175.143 . . 1 . . . . . 74 V CO . 51492 2 308 . 2 . 1 74 74 VAL CA C 13 63.3046 . . 1 . . . . . 74 V CA . 51492 2 309 . 2 . 1 74 74 VAL CB C 13 32.3456 . . 1 . . . . . 74 V CB . 51492 2 310 . 2 . 1 74 74 VAL N N 15 114.737 . . 1 . . . . . 74 V N . 51492 2 311 . 2 . 1 75 75 VAL H H 1 7.43803 . . 1 . . . . . 75 V HN . 51492 2 312 . 2 . 1 75 75 VAL C C 13 174.47 . . 1 . . . . . 75 V CO . 51492 2 313 . 2 . 1 75 75 VAL CA C 13 62.1816 . . 1 . . . . . 75 V CA . 51492 2 314 . 2 . 1 75 75 VAL CB C 13 32.3096 . . 1 . . . . . 75 V CB . 51492 2 315 . 2 . 1 75 75 VAL N N 15 114.392 . . 1 . . . . . 75 V N . 51492 2 316 . 2 . 1 76 76 ASN H H 1 7.75703 . . 1 . . . . . 76 N HN . 51492 2 317 . 2 . 1 76 76 ASN C C 13 173.395 . . 1 . . . . . 76 N CO . 51492 2 318 . 2 . 1 76 76 ASN CA C 13 52.8726 . . 1 . . . . . 76 N CA . 51492 2 319 . 2 . 1 76 76 ASN CB C 13 39.5596 . . 1 . . . . . 76 N CB . 51492 2 320 . 2 . 1 76 76 ASN N N 15 119.433 . . 1 . . . . . 76 N N . 51492 2 321 . 2 . 1 77 77 TYR H H 1 7.39103 . . 1 . . . . . 77 Y HN . 51492 2 322 . 2 . 1 77 77 TYR C C 13 179.37 . . 1 . . . . . 77 Y CO . 51492 2 323 . 2 . 1 77 77 TYR CA C 13 59.4686 . . 1 . . . . . 77 Y CA . 51492 2 324 . 2 . 1 77 77 TYR CB C 13 39.4836 . . 1 . . . . . 77 Y CB . 51492 2 325 . 2 . 1 77 77 TYR N N 15 124.854 . . 1 . . . . . 77 Y N . 51492 2 stop_ save_