data_52598 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52598 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for A97S transthyretin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-09-05 _Entry.Accession_date 2024-09-05 _Entry.Last_release_date 2024-09-05 _Entry.Original_release_date 2024-09-05 _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 1 _Entry.Generated_software_label $software_1 _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 Yu-Chen Feng . . . 0009-0004-0826-2686 52598 2 Tsyr-Yan Yu . . . 0000-0001-7051-4769 52598 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52598 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 122 52598 '15N chemical shifts' 118 52598 '1H chemical shifts' 118 52598 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 . . 2024-09-09 . original BMRB . 52598 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52597 'WT transthyretin' 52598 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52598 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for A97S transthyretin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Yu-Chen Feng . . . . 52598 1 2 Tsyr-Yan Yu . . . . 52598 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52598 _Assembly.ID 1 _Assembly.Name 'A97S TTR' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'A97S TTR' 1 $entity_1 . . yes native no no . . . 52598 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52598 _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 ; GPTGTGESKCPLMVKVLDAV RGSPAINVAVHVFRKAADDT WEPFASGKTSESGELHGLTT EEEFVEGIYKVEIDTKSYWK ALGISPFHEHAEVVFTSNDS GPRRYTIAALLSPYSYSTTA VVTNPKE ; _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 . GLY . 52598 1 2 . PRO . 52598 1 3 . THR . 52598 1 4 . GLY . 52598 1 5 . THR . 52598 1 6 . GLY . 52598 1 7 . GLU . 52598 1 8 . SER . 52598 1 9 . LYS . 52598 1 10 . CYS . 52598 1 11 . PRO . 52598 1 12 . LEU . 52598 1 13 . MET . 52598 1 14 . VAL . 52598 1 15 . LYS . 52598 1 16 . VAL . 52598 1 17 . LEU . 52598 1 18 . ASP . 52598 1 19 . ALA . 52598 1 20 . VAL . 52598 1 21 . ARG . 52598 1 22 . GLY . 52598 1 23 . SER . 52598 1 24 . PRO . 52598 1 25 . ALA . 52598 1 26 . ILE . 52598 1 27 . ASN . 52598 1 28 . VAL . 52598 1 29 . ALA . 52598 1 30 . VAL . 52598 1 31 . HIS . 52598 1 32 . VAL . 52598 1 33 . PHE . 52598 1 34 . ARG . 52598 1 35 . LYS . 52598 1 36 . ALA . 52598 1 37 . ALA . 52598 1 38 . ASP . 52598 1 39 . ASP . 52598 1 40 . THR . 52598 1 41 . TRP . 52598 1 42 . GLU . 52598 1 43 . PRO . 52598 1 44 . PHE . 52598 1 45 . ALA . 52598 1 46 . SER . 52598 1 47 . GLY . 52598 1 48 . LYS . 52598 1 49 . THR . 52598 1 50 . SER . 52598 1 51 . GLU . 52598 1 52 . SER . 52598 1 53 . GLY . 52598 1 54 . GLU . 52598 1 55 . LEU . 52598 1 56 . HIS . 52598 1 57 . GLY . 52598 1 58 . LEU . 52598 1 59 . THR . 52598 1 60 . THR . 52598 1 61 . GLU . 52598 1 62 . GLU . 52598 1 63 . GLU . 52598 1 64 . PHE . 52598 1 65 . VAL . 52598 1 66 . GLU . 52598 1 67 . GLY . 52598 1 68 . ILE . 52598 1 69 . TYR . 52598 1 70 . LYS . 52598 1 71 . VAL . 52598 1 72 . GLU . 52598 1 73 . ILE . 52598 1 74 . ASP . 52598 1 75 . THR . 52598 1 76 . LYS . 52598 1 77 . SER . 52598 1 78 . TYR . 52598 1 79 . TRP . 52598 1 80 . LYS . 52598 1 81 . ALA . 52598 1 82 . LEU . 52598 1 83 . GLY . 52598 1 84 . ILE . 52598 1 85 . SER . 52598 1 86 . PRO . 52598 1 87 . PHE . 52598 1 88 . HIS . 52598 1 89 . GLU . 52598 1 90 . HIS . 52598 1 91 . ALA . 52598 1 92 . GLU . 52598 1 93 . VAL . 52598 1 94 . VAL . 52598 1 95 . PHE . 52598 1 96 . THR . 52598 1 97 . SER . 52598 1 98 . ASN . 52598 1 99 . ASP . 52598 1 100 . SER . 52598 1 101 . GLY . 52598 1 102 . PRO . 52598 1 103 . ARG . 52598 1 104 . ARG . 52598 1 105 . TYR . 52598 1 106 . THR . 52598 1 107 . ILE . 52598 1 108 . ALA . 52598 1 109 . ALA . 52598 1 110 . LEU . 52598 1 111 . LEU . 52598 1 112 . SER . 52598 1 113 . PRO . 52598 1 114 . TYR . 52598 1 115 . SER . 52598 1 116 . TYR . 52598 1 117 . SER . 52598 1 118 . THR . 52598 1 119 . THR . 52598 1 120 . ALA . 52598 1 121 . VAL . 52598 1 122 . VAL . 52598 1 123 . THR . 52598 1 124 . ASN . 52598 1 125 . PRO . 52598 1 126 . LYS . 52598 1 127 . GLU . 52598 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 . GLY 1 1 52598 1 . PRO 2 2 52598 1 . THR 3 3 52598 1 . GLY 4 4 52598 1 . THR 5 5 52598 1 . GLY 6 6 52598 1 . GLU 7 7 52598 1 . SER 8 8 52598 1 . LYS 9 9 52598 1 . CYS 10 10 52598 1 . PRO 11 11 52598 1 . LEU 12 12 52598 1 . MET 13 13 52598 1 . VAL 14 14 52598 1 . LYS 15 15 52598 1 . VAL 16 16 52598 1 . LEU 17 17 52598 1 . ASP 18 18 52598 1 . ALA 19 19 52598 1 . VAL 20 20 52598 1 . ARG 21 21 52598 1 . GLY 22 22 52598 1 . SER 23 23 52598 1 . PRO 24 24 52598 1 . ALA 25 25 52598 1 . ILE 26 26 52598 1 . ASN 27 27 52598 1 . VAL 28 28 52598 1 . ALA 29 29 52598 1 . VAL 30 30 52598 1 . HIS 31 31 52598 1 . VAL 32 32 52598 1 . PHE 33 33 52598 1 . ARG 34 34 52598 1 . LYS 35 35 52598 1 . ALA 36 36 52598 1 . ALA 37 37 52598 1 . ASP 38 38 52598 1 . ASP 39 39 52598 1 . THR 40 40 52598 1 . TRP 41 41 52598 1 . GLU 42 42 52598 1 . PRO 43 43 52598 1 . PHE 44 44 52598 1 . ALA 45 45 52598 1 . SER 46 46 52598 1 . GLY 47 47 52598 1 . LYS 48 48 52598 1 . THR 49 49 52598 1 . SER 50 50 52598 1 . GLU 51 51 52598 1 . SER 52 52 52598 1 . GLY 53 53 52598 1 . GLU 54 54 52598 1 . LEU 55 55 52598 1 . HIS 56 56 52598 1 . GLY 57 57 52598 1 . LEU 58 58 52598 1 . THR 59 59 52598 1 . THR 60 60 52598 1 . GLU 61 61 52598 1 . GLU 62 62 52598 1 . GLU 63 63 52598 1 . PHE 64 64 52598 1 . VAL 65 65 52598 1 . GLU 66 66 52598 1 . GLY 67 67 52598 1 . ILE 68 68 52598 1 . TYR 69 69 52598 1 . LYS 70 70 52598 1 . VAL 71 71 52598 1 . GLU 72 72 52598 1 . ILE 73 73 52598 1 . ASP 74 74 52598 1 . THR 75 75 52598 1 . LYS 76 76 52598 1 . SER 77 77 52598 1 . TYR 78 78 52598 1 . TRP 79 79 52598 1 . LYS 80 80 52598 1 . ALA 81 81 52598 1 . LEU 82 82 52598 1 . GLY 83 83 52598 1 . ILE 84 84 52598 1 . SER 85 85 52598 1 . PRO 86 86 52598 1 . PHE 87 87 52598 1 . HIS 88 88 52598 1 . GLU 89 89 52598 1 . HIS 90 90 52598 1 . ALA 91 91 52598 1 . GLU 92 92 52598 1 . VAL 93 93 52598 1 . VAL 94 94 52598 1 . PHE 95 95 52598 1 . THR 96 96 52598 1 . SER 97 97 52598 1 . ASN 98 98 52598 1 . ASP 99 99 52598 1 . SER 100 100 52598 1 . GLY 101 101 52598 1 . PRO 102 102 52598 1 . ARG 103 103 52598 1 . ARG 104 104 52598 1 . TYR 105 105 52598 1 . THR 106 106 52598 1 . ILE 107 107 52598 1 . ALA 108 108 52598 1 . ALA 109 109 52598 1 . LEU 110 110 52598 1 . LEU 111 111 52598 1 . SER 112 112 52598 1 . PRO 113 113 52598 1 . TYR 114 114 52598 1 . SER 115 115 52598 1 . TYR 116 116 52598 1 . SER 117 117 52598 1 . THR 118 118 52598 1 . THR 119 119 52598 1 . ALA 120 120 52598 1 . VAL 121 121 52598 1 . VAL 122 122 52598 1 . THR 123 123 52598 1 . ASN 124 124 52598 1 . PRO 125 125 52598 1 . LYS 126 126 52598 1 . GLU 127 127 52598 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 52598 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52598 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 52598 _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 . . pET21b . . . 52598 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52598 _Sample.ID 1 _Sample.Name 'A97S TTR' _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM A97S TTR [U-99% 13C; U-99% 15N]' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '94% H2O/6% 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 'A97S TTR' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52598 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 52598 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52598 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 52598 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'A97S, [U-99% 13C; U-99% 15N],1mM; HEPES 25mM, NaCl 100mM' _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 7.0 . pH 52598 1 pressure 1 . atm 52598 1 temperature 305.2 . K 52598 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52598 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52598 1 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 52598 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AVIII600MHz _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 52598 _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 . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1 2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1 3 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 1 4 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52598 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 52598 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 0.0 external indirect 0.101329118 . . . . . 52598 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.000000000 . . . . . 52598 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . . . 52598 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 52598 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone 1H, 13C, and 15N Chemical Shift Assignment for A97S transthyretin' _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' . . . 52598 1 2 '3D HNCA' . . . 52598 1 3 '3D HNCACB' . . . 52598 1 4 '3D HN(CO)CA' . . . 52598 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 . . 52598 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 3 3 THR H H 1 8.302 0.020 . 1 . . . . . 3 THR H . 52598 1 2 . 1 . 1 3 3 THR CA C 13 61.521 0.3 . 1 . . . . . 3 THR CA . 52598 1 3 . 1 . 1 3 3 THR N N 15 113.830 0.3 . 1 . . . . . 3 THR N . 52598 1 4 . 1 . 1 4 4 GLY H H 1 8.410 0.020 . 1 . . . . . 4 GLY H . 52598 1 5 . 1 . 1 4 4 GLY CA C 13 44.931 0.3 . 1 . . . . . 4 GLY CA . 52598 1 6 . 1 . 1 4 4 GLY N N 15 110.829 0.3 . 1 . . . . . 4 GLY N . 52598 1 7 . 1 . 1 5 5 THR H H 1 8.110 0.020 . 1 . . . . . 5 THR H . 52598 1 8 . 1 . 1 5 5 THR CA C 13 61.537 0.3 . 1 . . . . . 5 THR CA . 52598 1 9 . 1 . 1 5 5 THR N N 15 112.672 0.3 . 1 . . . . . 5 THR N . 52598 1 10 . 1 . 1 6 6 GLY H H 1 8.393 0.020 . 1 . . . . . 6 GLY H . 52598 1 11 . 1 . 1 6 6 GLY CA C 13 44.993 0.3 . 1 . . . . . 6 GLY CA . 52598 1 12 . 1 . 1 6 6 GLY N N 15 110.911 0.3 . 1 . . . . . 6 GLY N . 52598 1 13 . 1 . 1 7 7 GLU H H 1 8.198 0.020 . 1 . . . . . 7 GLU H . 52598 1 14 . 1 . 1 7 7 GLU CA C 13 56.220 0.3 . 1 . . . . . 7 GLU CA . 52598 1 15 . 1 . 1 7 7 GLU N N 15 120.403 0.3 . 1 . . . . . 7 GLU N . 52598 1 16 . 1 . 1 8 8 SER H H 1 8.309 0.020 . 1 . . . . . 8 SER H . 52598 1 17 . 1 . 1 8 8 SER CA C 13 58.079 0.3 . 1 . . . . . 8 SER CA . 52598 1 18 . 1 . 1 8 8 SER N N 15 116.677 0.3 . 1 . . . . . 8 SER N . 52598 1 19 . 1 . 1 9 9 LYS H H 1 8.453 0.020 . 1 . . . . . 9 LYS H . 52598 1 20 . 1 . 1 9 9 LYS CA C 13 55.287 0.3 . 1 . . . . . 9 LYS CA . 52598 1 21 . 1 . 1 9 9 LYS N N 15 122.983 0.3 . 1 . . . . . 9 LYS N . 52598 1 22 . 1 . 1 10 10 CYS H H 1 8.165 0.020 . 1 . . . . . 10 CYS H . 52598 1 23 . 1 . 1 10 10 CYS CA C 13 54.228 0.3 . 1 . . . . . 10 CYS CA . 52598 1 24 . 1 . 1 10 10 CYS CB C 13 32.444 0.3 . 1 . . . . . 10 CYS CB . 52598 1 25 . 1 . 1 10 10 CYS N N 15 121.196 0.3 . 1 . . . . . 10 CYS N . 52598 1 26 . 1 . 1 12 12 LEU H H 1 6.938 0.020 . 1 . . . . . 12 LEU H . 52598 1 27 . 1 . 1 12 12 LEU CA C 13 53.311 0.3 . 1 . . . . . 12 LEU CA . 52598 1 28 . 1 . 1 12 12 LEU CB C 13 44.495 0.3 . 1 . . . . . 12 LEU CB . 52598 1 29 . 1 . 1 12 12 LEU N N 15 119.840 0.3 . 1 . . . . . 12 LEU N . 52598 1 30 . 1 . 1 13 13 MET H H 1 8.673 0.020 . 1 . . . . . 13 MET H . 52598 1 31 . 1 . 1 13 13 MET CA C 13 54.373 0.3 . 1 . . . . . 13 MET CA . 52598 1 32 . 1 . 1 13 13 MET N N 15 126.142 0.3 . 1 . . . . . 13 MET N . 52598 1 33 . 1 . 1 14 14 VAL H H 1 7.487 0.020 . 1 . . . . . 14 VAL H . 52598 1 34 . 1 . 1 14 14 VAL CA C 13 59.800 0.3 . 1 . . . . . 14 VAL CA . 52598 1 35 . 1 . 1 14 14 VAL N N 15 122.026 0.3 . 1 . . . . . 14 VAL N . 52598 1 36 . 1 . 1 15 15 LYS H H 1 8.826 0.020 . 1 . . . . . 15 LYS H . 52598 1 37 . 1 . 1 15 15 LYS CA C 13 54.226 0.3 . 1 . . . . . 15 LYS CA . 52598 1 38 . 1 . 1 15 15 LYS N N 15 126.981 0.3 . 1 . . . . . 15 LYS N . 52598 1 39 . 1 . 1 16 16 VAL H H 1 9.064 0.020 . 1 . . . . . 16 VAL H . 52598 1 40 . 1 . 1 16 16 VAL CA C 13 60.478 0.3 . 1 . . . . . 16 VAL CA . 52598 1 41 . 1 . 1 16 16 VAL N N 15 123.994 0.3 . 1 . . . . . 16 VAL N . 52598 1 42 . 1 . 1 17 17 LEU H H 1 8.577 0.020 . 1 . . . . . 17 LEU H . 52598 1 43 . 1 . 1 17 17 LEU CA C 13 53.322 0.3 . 1 . . . . . 17 LEU CA . 52598 1 44 . 1 . 1 17 17 LEU N N 15 126.335 0.3 . 1 . . . . . 17 LEU N . 52598 1 45 . 1 . 1 18 18 ASP H H 1 8.704 0.020 . 1 . . . . . 18 ASP H . 52598 1 46 . 1 . 1 18 18 ASP CA C 13 52.898 0.3 . 1 . . . . . 18 ASP CA . 52598 1 47 . 1 . 1 18 18 ASP N N 15 121.567 0.3 . 1 . . . . . 18 ASP N . 52598 1 48 . 1 . 1 19 19 ALA H H 1 9.083 0.020 . 1 . . . . . 19 ALA H . 52598 1 49 . 1 . 1 19 19 ALA CA C 13 53.302 0.3 . 1 . . . . . 19 ALA CA . 52598 1 50 . 1 . 1 19 19 ALA N N 15 127.237 0.3 . 1 . . . . . 19 ALA N . 52598 1 51 . 1 . 1 20 20 VAL H H 1 9.682 0.020 . 1 . . . . . 20 VAL H . 52598 1 52 . 1 . 1 20 20 VAL CA C 13 65.256 0.3 . 1 . . . . . 20 VAL CA . 52598 1 53 . 1 . 1 20 20 VAL N N 15 120.086 0.3 . 1 . . . . . 20 VAL N . 52598 1 54 . 1 . 1 21 21 ARG H H 1 8.310 0.020 . 1 . . . . . 21 ARG H . 52598 1 55 . 1 . 1 21 21 ARG CA C 13 55.035 0.3 . 1 . . . . . 21 ARG CA . 52598 1 56 . 1 . 1 21 21 ARG N N 15 116.411 0.3 . 1 . . . . . 21 ARG N . 52598 1 57 . 1 . 1 22 22 GLY H H 1 7.482 0.020 . 1 . . . . . 22 GLY H . 52598 1 58 . 1 . 1 22 22 GLY CA C 13 46.917 0.3 . 1 . . . . . 22 GLY CA . 52598 1 59 . 1 . 1 22 22 GLY N N 15 109.124 0.3 . 1 . . . . . 22 GLY N . 52598 1 60 . 1 . 1 23 23 SER H H 1 7.448 0.020 . 1 . . . . . 23 SER H . 52598 1 61 . 1 . 1 23 23 SER CA C 13 54.687 0.3 . 1 . . . . . 23 SER CA . 52598 1 62 . 1 . 1 23 23 SER N N 15 110.993 0.3 . 1 . . . . . 23 SER N . 52598 1 63 . 1 . 1 25 25 ALA H H 1 8.094 0.020 . 1 . . . . . 25 ALA H . 52598 1 64 . 1 . 1 25 25 ALA CA C 13 50.272 0.3 . 1 . . . . . 25 ALA CA . 52598 1 65 . 1 . 1 25 25 ALA N N 15 127.368 0.3 . 1 . . . . . 25 ALA N . 52598 1 66 . 1 . 1 26 26 ILE H H 1 7.912 0.020 . 1 . . . . . 26 ILE H . 52598 1 67 . 1 . 1 26 26 ILE CA C 13 61.413 0.3 . 1 . . . . . 26 ILE CA . 52598 1 68 . 1 . 1 26 26 ILE N N 15 126.850 0.3 . 1 . . . . . 26 ILE N . 52598 1 69 . 1 . 1 27 27 ASN H H 1 7.816 0.020 . 1 . . . . . 27 ASN H . 52598 1 70 . 1 . 1 27 27 ASN CA C 13 54.086 0.3 . 1 . . . . . 27 ASN CA . 52598 1 71 . 1 . 1 27 27 ASN N N 15 122.085 0.3 . 1 . . . . . 27 ASN N . 52598 1 72 . 1 . 1 28 28 VAL H H 1 8.395 0.020 . 1 . . . . . 28 VAL H . 52598 1 73 . 1 . 1 28 28 VAL CA C 13 61.521 0.3 . 1 . . . . . 28 VAL CA . 52598 1 74 . 1 . 1 28 28 VAL N N 15 119.822 0.3 . 1 . . . . . 28 VAL N . 52598 1 75 . 1 . 1 29 29 ALA H H 1 9.172 0.020 . 1 . . . . . 29 ALA H . 52598 1 76 . 1 . 1 29 29 ALA CA C 13 52.367 0.3 . 1 . . . . . 29 ALA CA . 52598 1 77 . 1 . 1 29 29 ALA N N 15 130.713 0.3 . 1 . . . . . 29 ALA N . 52598 1 78 . 1 . 1 30 30 VAL H H 1 8.396 0.020 . 1 . . . . . 30 VAL H . 52598 1 79 . 1 . 1 30 30 VAL CA C 13 60.221 0.3 . 1 . . . . . 30 VAL CA . 52598 1 80 . 1 . 1 30 30 VAL N N 15 121.983 0.3 . 1 . . . . . 30 VAL N . 52598 1 81 . 1 . 1 31 31 HIS H H 1 9.026 0.020 . 1 . . . . . 31 HIS H . 52598 1 82 . 1 . 1 31 31 HIS CA C 13 54.652 0.3 . 1 . . . . . 31 HIS CA . 52598 1 83 . 1 . 1 31 31 HIS N N 15 124.321 0.3 . 1 . . . . . 31 HIS N . 52598 1 84 . 1 . 1 32 32 VAL H H 1 9.251 0.020 . 1 . . . . . 32 VAL H . 52598 1 85 . 1 . 1 32 32 VAL CA C 13 59.669 0.3 . 1 . . . . . 32 VAL CA . 52598 1 86 . 1 . 1 32 32 VAL N N 15 121.630 0.3 . 1 . . . . . 32 VAL N . 52598 1 87 . 1 . 1 33 33 PHE H H 1 9.977 0.020 . 1 . . . . . 33 PHE H . 52598 1 88 . 1 . 1 33 33 PHE CA C 13 55.828 0.3 . 1 . . . . . 33 PHE CA . 52598 1 89 . 1 . 1 33 33 PHE N N 15 128.084 0.3 . 1 . . . . . 33 PHE N . 52598 1 90 . 1 . 1 34 34 ARG H H 1 9.482 0.020 . 1 . . . . . 34 ARG H . 52598 1 91 . 1 . 1 34 34 ARG CA C 13 53.830 0.3 . 1 . . . . . 34 ARG CA . 52598 1 92 . 1 . 1 34 34 ARG N N 15 122.153 0.3 . 1 . . . . . 34 ARG N . 52598 1 93 . 1 . 1 35 35 LYS H H 1 8.564 0.020 . 1 . . . . . 35 LYS H . 52598 1 94 . 1 . 1 35 35 LYS CA C 13 57.023 0.3 . 1 . . . . . 35 LYS CA . 52598 1 95 . 1 . 1 35 35 LYS N N 15 129.869 0.3 . 1 . . . . . 35 LYS N . 52598 1 96 . 1 . 1 36 36 ALA H H 1 8.839 0.020 . 1 . . . . . 36 ALA H . 52598 1 97 . 1 . 1 36 36 ALA CA C 13 50.642 0.3 . 1 . . . . . 36 ALA CA . 52598 1 98 . 1 . 1 36 36 ALA CB C 13 19.722 0.3 . 1 . . . . . 36 ALA CB . 52598 1 99 . 1 . 1 36 36 ALA N N 15 131.007 0.3 . 1 . . . . . 36 ALA N . 52598 1 100 . 1 . 1 37 37 ALA H H 1 8.406 0.020 . 1 . . . . . 37 ALA H . 52598 1 101 . 1 . 1 37 37 ALA CA C 13 53.820 0.3 . 1 . . . . . 37 ALA CA . 52598 1 102 . 1 . 1 37 37 ALA N N 15 122.058 0.3 . 1 . . . . . 37 ALA N . 52598 1 103 . 1 . 1 38 38 ASP H H 1 7.727 0.020 . 1 . . . . . 38 ASP H . 52598 1 104 . 1 . 1 38 38 ASP CA C 13 52.768 0.3 . 1 . . . . . 38 ASP CA . 52598 1 105 . 1 . 1 38 38 ASP N N 15 115.507 0.3 . 1 . . . . . 38 ASP N . 52598 1 106 . 1 . 1 39 39 ASP H H 1 7.935 0.020 . 1 . . . . . 39 ASP H . 52598 1 107 . 1 . 1 39 39 ASP CA C 13 55.705 0.3 . 1 . . . . . 39 ASP CA . 52598 1 108 . 1 . 1 39 39 ASP N N 15 112.744 0.3 . 1 . . . . . 39 ASP N . 52598 1 109 . 1 . 1 40 40 THR H H 1 7.297 0.020 . 1 . . . . . 40 THR H . 52598 1 110 . 1 . 1 40 40 THR CA C 13 61.133 0.3 . 1 . . . . . 40 THR CA . 52598 1 111 . 1 . 1 40 40 THR N N 15 110.421 0.3 . 1 . . . . . 40 THR N . 52598 1 112 . 1 . 1 41 41 TRP H H 1 8.421 0.020 . 1 . . . . . 41 TRP H . 52598 1 113 . 1 . 1 41 41 TRP CA C 13 55.290 0.3 . 1 . . . . . 41 TRP CA . 52598 1 114 . 1 . 1 41 41 TRP N N 15 120.019 0.3 . 1 . . . . . 41 TRP N . 52598 1 115 . 1 . 1 42 42 GLU H H 1 9.260 0.020 . 1 . . . . . 42 GLU H . 52598 1 116 . 1 . 1 42 42 GLU CA C 13 52.769 0.3 . 1 . . . . . 42 GLU CA . 52598 1 117 . 1 . 1 42 42 GLU N N 15 126.455 0.3 . 1 . . . . . 42 GLU N . 52598 1 118 . 1 . 1 44 44 PHE H H 1 8.859 0.020 . 1 . . . . . 44 PHE H . 52598 1 119 . 1 . 1 44 44 PHE CA C 13 58.749 0.3 . 1 . . . . . 44 PHE CA . 52598 1 120 . 1 . 1 44 44 PHE N N 15 124.783 0.3 . 1 . . . . . 44 PHE N . 52598 1 121 . 1 . 1 45 45 ALA H H 1 7.927 0.020 . 1 . . . . . 45 ALA H . 52598 1 122 . 1 . 1 45 45 ALA CA C 13 51.987 0.3 . 1 . . . . . 45 ALA CA . 52598 1 123 . 1 . 1 45 45 ALA N N 15 118.730 0.3 . 1 . . . . . 45 ALA N . 52598 1 124 . 1 . 1 46 46 SER H H 1 8.558 0.020 . 1 . . . . . 46 SER H . 52598 1 125 . 1 . 1 46 46 SER CA C 13 57.404 0.3 . 1 . . . . . 46 SER CA . 52598 1 126 . 1 . 1 46 46 SER N N 15 113.243 0.3 . 1 . . . . . 46 SER N . 52598 1 127 . 1 . 1 47 47 GLY H H 1 8.486 0.020 . 1 . . . . . 47 GLY H . 52598 1 128 . 1 . 1 47 47 GLY CA C 13 45.367 0.3 . 1 . . . . . 47 GLY CA . 52598 1 129 . 1 . 1 47 47 GLY N N 15 106.809 0.3 . 1 . . . . . 47 GLY N . 52598 1 130 . 1 . 1 48 48 LYS H H 1 8.485 0.020 . 1 . . . . . 48 LYS H . 52598 1 131 . 1 . 1 48 48 LYS CA C 13 53.305 0.3 . 1 . . . . . 48 LYS CA . 52598 1 132 . 1 . 1 48 48 LYS N N 15 119.693 0.3 . 1 . . . . . 48 LYS N . 52598 1 133 . 1 . 1 49 49 THR H H 1 8.693 0.020 . 1 . . . . . 49 THR H . 52598 1 134 . 1 . 1 49 49 THR CA C 13 61.807 0.3 . 1 . . . . . 49 THR CA . 52598 1 135 . 1 . 1 49 49 THR N N 15 111.447 0.3 . 1 . . . . . 49 THR N . 52598 1 136 . 1 . 1 50 50 SER H H 1 8.560 0.020 . 1 . . . . . 50 SER H . 52598 1 137 . 1 . 1 50 50 SER CA C 13 56.881 0.3 . 1 . . . . . 50 SER CA . 52598 1 138 . 1 . 1 50 50 SER N N 15 118.029 0.3 . 1 . . . . . 50 SER N . 52598 1 139 . 1 . 1 51 51 GLU H H 1 9.091 0.020 . 1 . . . . . 51 GLU H . 52598 1 140 . 1 . 1 51 51 GLU CA C 13 58.838 0.3 . 1 . . . . . 51 GLU CA . 52598 1 141 . 1 . 1 51 51 GLU N N 15 118.407 0.3 . 1 . . . . . 51 GLU N . 52598 1 142 . 1 . 1 52 52 SER H H 1 8.118 0.020 . 1 . . . . . 52 SER H . 52598 1 143 . 1 . 1 52 52 SER CA C 13 57.160 0.3 . 1 . . . . . 52 SER CA . 52598 1 144 . 1 . 1 52 52 SER N N 15 111.380 0.3 . 1 . . . . . 52 SER N . 52598 1 145 . 1 . 1 53 53 GLY H H 1 8.581 0.020 . 1 . . . . . 53 GLY H . 52598 1 146 . 1 . 1 53 53 GLY CA C 13 45.209 0.3 . 1 . . . . . 53 GLY CA . 52598 1 147 . 1 . 1 53 53 GLY N N 15 112.026 0.3 . 1 . . . . . 53 GLY N . 52598 1 148 . 1 . 1 54 54 GLU H H 1 7.186 0.020 . 1 . . . . . 54 GLU H . 52598 1 149 . 1 . 1 54 54 GLU CA C 13 54.094 0.3 . 1 . . . . . 54 GLU CA . 52598 1 150 . 1 . 1 54 54 GLU N N 15 115.569 0.3 . 1 . . . . . 54 GLU N . 52598 1 151 . 1 . 1 55 55 LEU H H 1 8.652 0.020 . 1 . . . . . 55 LEU H . 52598 1 152 . 1 . 1 55 55 LEU CA C 13 53.691 0.3 . 1 . . . . . 55 LEU CA . 52598 1 153 . 1 . 1 55 55 LEU N N 15 123.308 0.3 . 1 . . . . . 55 LEU N . 52598 1 154 . 1 . 1 56 56 HIS H H 1 8.732 0.020 . 1 . . . . . 56 HIS H . 52598 1 155 . 1 . 1 56 56 HIS CA C 13 54.098 0.3 . 1 . . . . . 56 HIS CA . 52598 1 156 . 1 . 1 56 56 HIS N N 15 125.454 0.3 . 1 . . . . . 56 HIS N . 52598 1 157 . 1 . 1 57 57 GLY H H 1 8.209 0.020 . 1 . . . . . 57 GLY H . 52598 1 158 . 1 . 1 57 57 GLY CA C 13 46.131 0.3 . 1 . . . . . 57 GLY CA . 52598 1 159 . 1 . 1 57 57 GLY N N 15 108.092 0.3 . 1 . . . . . 57 GLY N . 52598 1 160 . 1 . 1 58 58 LEU H H 1 8.379 0.020 . 1 . . . . . 58 LEU H . 52598 1 161 . 1 . 1 58 58 LEU CA C 13 57.008 0.3 . 1 . . . . . 58 LEU CA . 52598 1 162 . 1 . 1 58 58 LEU N N 15 119.462 0.3 . 1 . . . . . 58 LEU N . 52598 1 163 . 1 . 1 59 59 THR H H 1 7.304 0.020 . 1 . . . . . 59 THR H . 52598 1 164 . 1 . 1 59 59 THR CA C 13 59.153 0.3 . 1 . . . . . 59 THR CA . 52598 1 165 . 1 . 1 59 59 THR N N 15 107.328 0.3 . 1 . . . . . 59 THR N . 52598 1 166 . 1 . 1 60 60 THR H H 1 8.509 0.020 . 1 . . . . . 60 THR H . 52598 1 167 . 1 . 1 60 60 THR CA C 13 59.272 0.3 . 1 . . . . . 60 THR CA . 52598 1 168 . 1 . 1 60 60 THR N N 15 111.702 0.3 . 1 . . . . . 60 THR N . 52598 1 169 . 1 . 1 61 61 GLU H H 1 8.876 0.020 . 1 . . . . . 61 GLU H . 52598 1 170 . 1 . 1 61 61 GLU CA C 13 59.527 0.3 . 1 . . . . . 61 GLU CA . 52598 1 171 . 1 . 1 61 61 GLU N N 15 120.791 0.3 . 1 . . . . . 61 GLU N . 52598 1 172 . 1 . 1 62 62 GLU H H 1 8.725 0.020 . 1 . . . . . 62 GLU H . 52598 1 173 . 1 . 1 62 62 GLU CA C 13 58.753 0.3 . 1 . . . . . 62 GLU CA . 52598 1 174 . 1 . 1 62 62 GLU N N 15 116.089 0.3 . 1 . . . . . 62 GLU N . 52598 1 175 . 1 . 1 63 63 GLU H H 1 7.368 0.020 . 1 . . . . . 63 GLU H . 52598 1 176 . 1 . 1 63 63 GLU CA C 13 56.753 0.3 . 1 . . . . . 63 GLU CA . 52598 1 177 . 1 . 1 63 63 GLU N N 15 115.441 0.3 . 1 . . . . . 63 GLU N . 52598 1 178 . 1 . 1 64 64 PHE H H 1 7.888 0.020 . 1 . . . . . 64 PHE H . 52598 1 179 . 1 . 1 64 64 PHE CA C 13 55.824 0.3 . 1 . . . . . 64 PHE CA . 52598 1 180 . 1 . 1 64 64 PHE N N 15 123.817 0.3 . 1 . . . . . 64 PHE N . 52598 1 181 . 1 . 1 65 65 VAL H H 1 7.257 0.020 . 1 . . . . . 65 VAL H . 52598 1 182 . 1 . 1 65 65 VAL CA C 13 59.952 0.3 . 1 . . . . . 65 VAL CA . 52598 1 183 . 1 . 1 65 65 VAL N N 15 116.860 0.3 . 1 . . . . . 65 VAL N . 52598 1 184 . 1 . 1 66 66 GLU H H 1 8.525 0.020 . 1 . . . . . 66 GLU H . 52598 1 185 . 1 . 1 66 66 GLU CA C 13 56.892 0.3 . 1 . . . . . 66 GLU CA . 52598 1 186 . 1 . 1 66 66 GLU N N 15 121.500 0.3 . 1 . . . . . 66 GLU N . 52598 1 187 . 1 . 1 67 67 GLY H H 1 8.034 0.020 . 1 . . . . . 67 GLY H . 52598 1 188 . 1 . 1 67 67 GLY CA C 13 44.547 0.3 . 1 . . . . . 67 GLY CA . 52598 1 189 . 1 . 1 67 67 GLY N N 15 110.478 0.3 . 1 . . . . . 67 GLY N . 52598 1 190 . 1 . 1 68 68 ILE H H 1 8.251 0.020 . 1 . . . . . 68 ILE H . 52598 1 191 . 1 . 1 68 68 ILE CA C 13 60.540 0.3 . 1 . . . . . 68 ILE CA . 52598 1 192 . 1 . 1 68 68 ILE N N 15 120.474 0.3 . 1 . . . . . 68 ILE N . 52598 1 193 . 1 . 1 69 69 TYR H H 1 8.621 0.020 . 1 . . . . . 69 TYR H . 52598 1 194 . 1 . 1 69 69 TYR CA C 13 56.362 0.3 . 1 . . . . . 69 TYR CA . 52598 1 195 . 1 . 1 69 69 TYR N N 15 124.590 0.3 . 1 . . . . . 69 TYR N . 52598 1 196 . 1 . 1 70 70 LYS H H 1 8.694 0.020 . 1 . . . . . 70 LYS H . 52598 1 197 . 1 . 1 70 70 LYS CA C 13 53.305 0.3 . 1 . . . . . 70 LYS CA . 52598 1 198 . 1 . 1 70 70 LYS N N 15 118.339 0.3 . 1 . . . . . 70 LYS N . 52598 1 199 . 1 . 1 71 71 VAL H H 1 9.673 0.020 . 1 . . . . . 71 VAL H . 52598 1 200 . 1 . 1 71 71 VAL CA C 13 60.745 0.3 . 1 . . . . . 71 VAL CA . 52598 1 201 . 1 . 1 71 71 VAL N N 15 127.315 0.3 . 1 . . . . . 71 VAL N . 52598 1 202 . 1 . 1 72 72 GLU H H 1 9.760 0.020 . 1 . . . . . 72 GLU H . 52598 1 203 . 1 . 1 72 72 GLU CA C 13 54.897 0.3 . 1 . . . . . 72 GLU CA . 52598 1 204 . 1 . 1 72 72 GLU N N 15 127.958 0.3 . 1 . . . . . 72 GLU N . 52598 1 205 . 1 . 1 73 73 ILE H H 1 9.203 0.020 . 1 . . . . . 73 ILE H . 52598 1 206 . 1 . 1 73 73 ILE CA C 13 59.954 0.3 . 1 . . . . . 73 ILE CA . 52598 1 207 . 1 . 1 73 73 ILE N N 15 125.631 0.3 . 1 . . . . . 73 ILE N . 52598 1 208 . 1 . 1 74 74 ASP H H 1 8.939 0.020 . 1 . . . . . 74 ASP H . 52598 1 209 . 1 . 1 74 74 ASP CA C 13 53.049 0.3 . 1 . . . . . 74 ASP CA . 52598 1 210 . 1 . 1 74 74 ASP N N 15 127.880 0.3 . 1 . . . . . 74 ASP N . 52598 1 211 . 1 . 1 75 75 THR H H 1 8.261 0.020 . 1 . . . . . 75 THR H . 52598 1 212 . 1 . 1 75 75 THR CA C 13 64.215 0.3 . 1 . . . . . 75 THR CA . 52598 1 213 . 1 . 1 75 75 THR N N 15 117.246 0.3 . 1 . . . . . 75 THR N . 52598 1 214 . 1 . 1 76 76 LYS H H 1 7.600 0.020 . 1 . . . . . 76 LYS H . 52598 1 215 . 1 . 1 76 76 LYS CA C 13 60.077 0.3 . 1 . . . . . 76 LYS CA . 52598 1 216 . 1 . 1 76 76 LYS N N 15 124.219 0.3 . 1 . . . . . 76 LYS N . 52598 1 217 . 1 . 1 77 77 SER H H 1 8.229 0.020 . 1 . . . . . 77 SER H . 52598 1 218 . 1 . 1 77 77 SER CA C 13 61.412 0.3 . 1 . . . . . 77 SER CA . 52598 1 219 . 1 . 1 77 77 SER N N 15 112.998 0.3 . 1 . . . . . 77 SER N . 52598 1 220 . 1 . 1 78 78 TYR H H 1 6.787 0.020 . 1 . . . . . 78 TYR H . 52598 1 221 . 1 . 1 78 78 TYR CA C 13 60.871 0.3 . 1 . . . . . 78 TYR CA . 52598 1 222 . 1 . 1 78 78 TYR N N 15 120.983 0.3 . 1 . . . . . 78 TYR N . 52598 1 223 . 1 . 1 79 79 TRP H H 1 7.799 0.020 . 1 . . . . . 79 TRP H . 52598 1 224 . 1 . 1 79 79 TRP CA C 13 59.005 0.3 . 1 . . . . . 79 TRP CA . 52598 1 225 . 1 . 1 79 79 TRP N N 15 117.248 0.3 . 1 . . . . . 79 TRP N . 52598 1 226 . 1 . 1 80 80 LYS H H 1 8.820 0.020 . 1 . . . . . 80 LYS H . 52598 1 227 . 1 . 1 80 80 LYS CA C 13 59.278 0.3 . 1 . . . . . 80 LYS CA . 52598 1 228 . 1 . 1 80 80 LYS N N 15 118.350 0.3 . 1 . . . . . 80 LYS N . 52598 1 229 . 1 . 1 81 81 ALA H H 1 7.559 0.020 . 1 . . . . . 81 ALA H . 52598 1 230 . 1 . 1 81 81 ALA CA C 13 54.109 0.3 . 1 . . . . . 81 ALA CA . 52598 1 231 . 1 . 1 81 81 ALA N N 15 121.955 0.3 . 1 . . . . . 81 ALA N . 52598 1 232 . 1 . 1 82 82 LEU H H 1 7.305 0.020 . 1 . . . . . 82 LEU H . 52598 1 233 . 1 . 1 82 82 LEU CA C 13 54.093 0.3 . 1 . . . . . 82 LEU CA . 52598 1 234 . 1 . 1 82 82 LEU N N 15 117.310 0.3 . 1 . . . . . 82 LEU N . 52598 1 235 . 1 . 1 83 83 GLY H H 1 7.975 0.020 . 1 . . . . . 83 GLY H . 52598 1 236 . 1 . 1 83 83 GLY CA C 13 45.218 0.3 . 1 . . . . . 83 GLY CA . 52598 1 237 . 1 . 1 83 83 GLY N N 15 107.320 0.3 . 1 . . . . . 83 GLY N . 52598 1 238 . 1 . 1 84 84 ILE H H 1 7.958 0.020 . 1 . . . . . 84 ILE H . 52598 1 239 . 1 . 1 84 84 ILE CA C 13 59.296 0.3 . 1 . . . . . 84 ILE CA . 52598 1 240 . 1 . 1 84 84 ILE N N 15 122.658 0.3 . 1 . . . . . 84 ILE N . 52598 1 241 . 1 . 1 85 85 SER H H 1 8.477 0.020 . 1 . . . . . 85 SER H . 52598 1 242 . 1 . 1 85 85 SER CA C 13 54.373 0.3 . 1 . . . . . 85 SER CA . 52598 1 243 . 1 . 1 85 85 SER N N 15 121.692 0.3 . 1 . . . . . 85 SER N . 52598 1 244 . 1 . 1 87 87 PHE H H 1 7.313 0.020 . 1 . . . . . 87 PHE H . 52598 1 245 . 1 . 1 87 87 PHE CA C 13 60.078 0.3 . 1 . . . . . 87 PHE CA . 52598 1 246 . 1 . 1 87 87 PHE N N 15 115.958 0.3 . 1 . . . . . 87 PHE N . 52598 1 247 . 1 . 1 88 88 HIS H H 1 7.730 0.020 . 1 . . . . . 88 HIS H . 52598 1 248 . 1 . 1 88 88 HIS CA C 13 57.683 0.3 . 1 . . . . . 88 HIS CA . 52598 1 249 . 1 . 1 88 88 HIS N N 15 113.250 0.3 . 1 . . . . . 88 HIS N . 52598 1 250 . 1 . 1 89 89 GLU H H 1 8.472 0.020 . 1 . . . . . 89 GLU H . 52598 1 251 . 1 . 1 89 89 GLU CA C 13 55.162 0.3 . 1 . . . . . 89 GLU CA . 52598 1 252 . 1 . 1 89 89 GLU CB C 13 32.279 0.3 . 1 . . . . . 89 GLU CB . 52598 1 253 . 1 . 1 89 89 GLU N N 15 120.683 0.3 . 1 . . . . . 89 GLU N . 52598 1 254 . 1 . 1 90 90 HIS H H 1 8.139 0.020 . 1 . . . . . 90 HIS H . 52598 1 255 . 1 . 1 90 90 HIS CA C 13 54.256 0.3 . 1 . . . . . 90 HIS CA . 52598 1 256 . 1 . 1 90 90 HIS N N 15 118.921 0.3 . 1 . . . . . 90 HIS N . 52598 1 257 . 1 . 1 91 91 ALA H H 1 8.421 0.020 . 1 . . . . . 91 ALA H . 52598 1 258 . 1 . 1 91 91 ALA CA C 13 51.442 0.3 . 1 . . . . . 91 ALA CA . 52598 1 259 . 1 . 1 91 91 ALA N N 15 119.596 0.3 . 1 . . . . . 91 ALA N . 52598 1 260 . 1 . 1 92 92 GLU H H 1 8.417 0.020 . 1 . . . . . 92 GLU H . 52598 1 261 . 1 . 1 92 92 GLU CA C 13 54.059 0.3 . 1 . . . . . 92 GLU CA . 52598 1 262 . 1 . 1 92 92 GLU N N 15 121.629 0.3 . 1 . . . . . 92 GLU N . 52598 1 263 . 1 . 1 93 93 VAL H H 1 8.876 0.020 . 1 . . . . . 93 VAL H . 52598 1 264 . 1 . 1 93 93 VAL CA C 13 61.272 0.3 . 1 . . . . . 93 VAL CA . 52598 1 265 . 1 . 1 93 93 VAL N N 15 121.371 0.3 . 1 . . . . . 93 VAL N . 52598 1 266 . 1 . 1 94 94 VAL H H 1 9.171 0.020 . 1 . . . . . 94 VAL H . 52598 1 267 . 1 . 1 94 94 VAL CA C 13 60.744 0.3 . 1 . . . . . 94 VAL CA . 52598 1 268 . 1 . 1 94 94 VAL N N 15 127.952 0.3 . 1 . . . . . 94 VAL N . 52598 1 269 . 1 . 1 95 95 PHE H H 1 9.027 0.020 . 1 . . . . . 95 PHE H . 52598 1 270 . 1 . 1 95 95 PHE CA C 13 55.555 0.3 . 1 . . . . . 95 PHE CA . 52598 1 271 . 1 . 1 95 95 PHE N N 15 124.404 0.3 . 1 . . . . . 95 PHE N . 52598 1 272 . 1 . 1 96 96 THR H H 1 8.677 0.020 . 1 . . . . . 96 THR H . 52598 1 273 . 1 . 1 96 96 THR CA C 13 61.401 0.3 . 1 . . . . . 96 THR CA . 52598 1 274 . 1 . 1 96 96 THR N N 15 116.280 0.3 . 1 . . . . . 96 THR N . 52598 1 275 . 1 . 1 97 97 SER H H 1 9.131 0.020 . 1 . . . . . 97 SER H . 52598 1 276 . 1 . 1 97 97 SER CA C 13 56.498 0.3 . 1 . . . . . 97 SER CA . 52598 1 277 . 1 . 1 97 97 SER N N 15 121.178 0.3 . 1 . . . . . 97 SER N . 52598 1 278 . 1 . 1 98 98 ASN H H 1 8.354 0.020 . 1 . . . . . 98 ASN H . 52598 1 279 . 1 . 1 98 98 ASN CA C 13 53.173 0.3 . 1 . . . . . 98 ASN CA . 52598 1 280 . 1 . 1 98 98 ASN N N 15 120.340 0.3 . 1 . . . . . 98 ASN N . 52598 1 281 . 1 . 1 99 99 ASP H H 1 8.661 0.020 . 1 . . . . . 99 ASP H . 52598 1 282 . 1 . 1 99 99 ASP CA C 13 54.366 0.3 . 1 . . . . . 99 ASP CA . 52598 1 283 . 1 . 1 99 99 ASP N N 15 120.404 0.3 . 1 . . . . . 99 ASP N . 52598 1 284 . 1 . 1 100 100 SER H H 1 8.389 0.020 . 1 . . . . . 100 SER H . 52598 1 285 . 1 . 1 100 100 SER CA C 13 57.957 0.3 . 1 . . . . . 100 SER CA . 52598 1 286 . 1 . 1 100 100 SER N N 15 115.254 0.3 . 1 . . . . . 100 SER N . 52598 1 287 . 1 . 1 101 101 GLY H H 1 7.880 0.020 . 1 . . . . . 101 GLY H . 52598 1 288 . 1 . 1 101 101 GLY CA C 13 43.955 0.3 . 1 . . . . . 101 GLY CA . 52598 1 289 . 1 . 1 101 101 GLY N N 15 110.482 0.3 . 1 . . . . . 101 GLY N . 52598 1 290 . 1 . 1 103 103 ARG H H 1 8.933 0.020 . 1 . . . . . 103 ARG H . 52598 1 291 . 1 . 1 103 103 ARG CA C 13 57.718 0.3 . 1 . . . . . 103 ARG CA . 52598 1 292 . 1 . 1 103 103 ARG N N 15 120.984 0.3 . 1 . . . . . 103 ARG N . 52598 1 293 . 1 . 1 104 104 ARG H H 1 7.321 0.020 . 1 . . . . . 104 ARG H . 52598 1 294 . 1 . 1 104 104 ARG CA C 13 54.364 0.3 . 1 . . . . . 104 ARG CA . 52598 1 295 . 1 . 1 104 104 ARG N N 15 106.616 0.3 . 1 . . . . . 104 ARG N . 52598 1 296 . 1 . 1 105 105 TYR H H 1 8.811 0.020 . 1 . . . . . 105 TYR H . 52598 1 297 . 1 . 1 105 105 TYR CA C 13 56.750 0.3 . 1 . . . . . 105 TYR CA . 52598 1 298 . 1 . 1 105 105 TYR N N 15 121.631 0.3 . 1 . . . . . 105 TYR N . 52598 1 299 . 1 . 1 106 106 THR H H 1 8.845 0.020 . 1 . . . . . 106 THR H . 52598 1 300 . 1 . 1 106 106 THR CA C 13 61.545 0.3 . 1 . . . . . 106 THR CA . 52598 1 301 . 1 . 1 106 106 THR N N 15 120.280 0.3 . 1 . . . . . 106 THR N . 52598 1 302 . 1 . 1 107 107 ILE H H 1 8.843 0.020 . 1 . . . . . 107 ILE H . 52598 1 303 . 1 . 1 107 107 ILE CA C 13 58.219 0.3 . 1 . . . . . 107 ILE CA . 52598 1 304 . 1 . 1 107 107 ILE N N 15 127.137 0.3 . 1 . . . . . 107 ILE N . 52598 1 305 . 1 . 1 108 108 ALA H H 1 8.861 0.020 . 1 . . . . . 108 ALA H . 52598 1 306 . 1 . 1 108 108 ALA CA C 13 48.933 0.3 . 1 . . . . . 108 ALA CA . 52598 1 307 . 1 . 1 108 108 ALA N N 15 128.723 0.3 . 1 . . . . . 108 ALA N . 52598 1 308 . 1 . 1 109 109 ALA H H 1 9.111 0.020 . 1 . . . . . 109 ALA H . 52598 1 309 . 1 . 1 109 109 ALA CA C 13 49.852 0.3 . 1 . . . . . 109 ALA CA . 52598 1 310 . 1 . 1 109 109 ALA N N 15 126.141 0.3 . 1 . . . . . 109 ALA N . 52598 1 311 . 1 . 1 110 110 LEU H H 1 8.804 0.020 . 1 . . . . . 110 LEU H . 52598 1 312 . 1 . 1 110 110 LEU CA C 13 53.569 0.3 . 1 . . . . . 110 LEU CA . 52598 1 313 . 1 . 1 110 110 LEU N N 15 125.749 0.3 . 1 . . . . . 110 LEU N . 52598 1 314 . 1 . 1 111 111 LEU H H 1 9.104 0.020 . 1 . . . . . 111 LEU H . 52598 1 315 . 1 . 1 111 111 LEU CA C 13 55.166 0.3 . 1 . . . . . 111 LEU CA . 52598 1 316 . 1 . 1 111 111 LEU N N 15 123.903 0.3 . 1 . . . . . 111 LEU N . 52598 1 317 . 1 . 1 112 112 SER H H 1 9.067 0.020 . 1 . . . . . 112 SER H . 52598 1 318 . 1 . 1 112 112 SER CA C 13 57.690 0.3 . 1 . . . . . 112 SER CA . 52598 1 319 . 1 . 1 112 112 SER N N 15 116.608 0.3 . 1 . . . . . 112 SER N . 52598 1 320 . 1 . 1 114 114 TYR H H 1 8.162 0.020 . 1 . . . . . 114 TYR H . 52598 1 321 . 1 . 1 114 114 TYR CA C 13 57.954 0.3 . 1 . . . . . 114 TYR CA . 52598 1 322 . 1 . 1 114 114 TYR N N 15 113.830 0.3 . 1 . . . . . 114 TYR N . 52598 1 323 . 1 . 1 115 115 SER H H 1 7.473 0.020 . 1 . . . . . 115 SER H . 52598 1 324 . 1 . 1 115 115 SER CA C 13 57.147 0.3 . 1 . . . . . 115 SER CA . 52598 1 325 . 1 . 1 115 115 SER N N 15 111.962 0.3 . 1 . . . . . 115 SER N . 52598 1 326 . 1 . 1 116 116 TYR H H 1 8.388 0.020 . 1 . . . . . 116 TYR H . 52598 1 327 . 1 . 1 116 116 TYR CA C 13 57.028 0.3 . 1 . . . . . 116 TYR CA . 52598 1 328 . 1 . 1 116 116 TYR N N 15 119.696 0.3 . 1 . . . . . 116 TYR N . 52598 1 329 . 1 . 1 117 117 SER H H 1 8.406 0.020 . 1 . . . . . 117 SER H . 52598 1 330 . 1 . 1 117 117 SER CA C 13 54.861 0.3 . 1 . . . . . 117 SER CA . 52598 1 331 . 1 . 1 117 117 SER N N 15 113.769 0.3 . 1 . . . . . 117 SER N . 52598 1 332 . 1 . 1 118 118 THR H H 1 8.921 0.020 . 1 . . . . . 118 THR H . 52598 1 333 . 1 . 1 118 118 THR CA C 13 58.486 0.3 . 1 . . . . . 118 THR CA . 52598 1 334 . 1 . 1 118 118 THR N N 15 116.089 0.3 . 1 . . . . . 118 THR N . 52598 1 335 . 1 . 1 119 119 THR H H 1 8.397 0.020 . 1 . . . . . 119 THR H . 52598 1 336 . 1 . 1 119 119 THR CA C 13 60.213 0.3 . 1 . . . . . 119 THR CA . 52598 1 337 . 1 . 1 119 119 THR N N 15 122.091 0.3 . 1 . . . . . 119 THR N . 52598 1 338 . 1 . 1 120 120 ALA H H 1 8.498 0.020 . 1 . . . . . 120 ALA H . 52598 1 339 . 1 . 1 120 120 ALA CA C 13 49.427 0.3 . 1 . . . . . 120 ALA CA . 52598 1 340 . 1 . 1 120 120 ALA N N 15 129.458 0.3 . 1 . . . . . 120 ALA N . 52598 1 341 . 1 . 1 121 121 VAL H H 1 8.334 0.020 . 1 . . . . . 121 VAL H . 52598 1 342 . 1 . 1 121 121 VAL CA C 13 59.956 0.3 . 1 . . . . . 121 VAL CA . 52598 1 343 . 1 . 1 121 121 VAL N N 15 119.180 0.3 . 1 . . . . . 121 VAL N . 52598 1 344 . 1 . 1 122 122 VAL H H 1 8.501 0.020 . 1 . . . . . 122 VAL H . 52598 1 345 . 1 . 1 122 122 VAL CA C 13 60.739 0.3 . 1 . . . . . 122 VAL CA . 52598 1 346 . 1 . 1 122 122 VAL N N 15 128.461 0.3 . 1 . . . . . 122 VAL N . 52598 1 347 . 1 . 1 123 123 THR H H 1 8.541 0.020 . 1 . . . . . 123 THR H . 52598 1 348 . 1 . 1 123 123 THR CA C 13 59.685 0.3 . 1 . . . . . 123 THR CA . 52598 1 349 . 1 . 1 123 123 THR N N 15 118.080 0.3 . 1 . . . . . 123 THR N . 52598 1 350 . 1 . 1 124 124 ASN H H 1 8.605 0.020 . 1 . . . . . 124 ASN H . 52598 1 351 . 1 . 1 124 124 ASN CA C 13 50.262 0.3 . 1 . . . . . 124 ASN CA . 52598 1 352 . 1 . 1 124 124 ASN N N 15 120.142 0.3 . 1 . . . . . 124 ASN N . 52598 1 353 . 1 . 1 126 126 LYS H H 1 8.174 0.020 . 1 . . . . . 126 LYS H . 52598 1 354 . 1 . 1 126 126 LYS CA C 13 55.836 0.3 . 1 . . . . . 126 LYS CA . 52598 1 355 . 1 . 1 126 126 LYS N N 15 120.799 0.3 . 1 . . . . . 126 LYS N . 52598 1 356 . 1 . 1 127 127 GLU H H 1 7.752 0.020 . 1 . . . . . 127 GLU H . 52598 1 357 . 1 . 1 127 127 GLU CA C 13 57.551 0.3 . 1 . . . . . 127 GLU CA . 52598 1 358 . 1 . 1 127 127 GLU N N 15 126.525 0.3 . 1 . . . . . 127 GLU N . 52598 1 stop_ save_