data_51102 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51102 _Entry.Title ; TIA-1 prion-like domain, backbone chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-26 _Entry.Accession_date 2021-09-26 _Entry.Last_release_date 2021-09-26 _Entry.Original_release_date 2021-09-26 _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 Naotaka Sekiyama . . . . 51102 2 Ken-ichi Akagi . . . . 51102 3 Takashi Kodama . S. . . 51102 4 Hidehito Tochio . . . . 51102 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51102 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 207 51102 '15N chemical shifts' 64 51102 '1H chemical shifts' 64 51102 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-09-23 2021-09-26 update BMRB 'update entry citation' 51102 1 . . 2022-08-17 2021-09-26 original author 'original release' 51102 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51103 'TIA-1 prion-like domain, relaxation data' 51102 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51102 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36112647 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; ALS mutations in the TIA-1 prion-like domain trigger highly condensed pathogenic structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 119 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2122523119 _Citation.Page_last e2122523119 _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 Naotaka Sekiyama N. . . . 51102 1 2 Kiyofumi Takaba K. . . . 51102 1 3 Saori Maki-Yonekura S. . . . 51102 1 4 Ken-Ichi Akagi K. I. . . 51102 1 5 Yasuko Ohtani Y. . . . 51102 1 6 Kayo Imamura K. . . . 51102 1 7 Tsuyoshi Terakawa T. . . . 51102 1 8 Keitaro Yamashita K. . . . 51102 1 9 Daigo Inaoka D. . . . 51102 1 10 Koji Yonekura K. . . . 51102 1 11 Takashi Kodama T. S. . . 51102 1 12 Hidehito Tochio H. . . . 51102 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51102 _Assembly.ID 1 _Assembly.Name 'TIA-1 prion-like domain' _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 'TIA-1 prion-like domain' 1 $entity_1 . . yes native no no . . . 51102 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51102 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHHHHHHHSENL YFQGGQYVPNGWQVPAYGVY GQPWSQQGFNQTQSSAPWMG PNYSVPPPQGQNGSMLPSQP AGYRVAGYETQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'TIA-1 320-386' _Entity.Polymer_author_seq_details 'His-TEV-TIA1 320-386' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'RNA-binding protein' 51102 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -10 MET . 51102 1 2 -9 GLY . 51102 1 3 -8 SER . 51102 1 4 -7 SER . 51102 1 5 -6 HIS . 51102 1 6 -5 HIS . 51102 1 7 -4 HIS . 51102 1 8 -3 HIS . 51102 1 9 -2 HIS . 51102 1 10 -1 HIS . 51102 1 11 0 HIS . 51102 1 12 1 HIS . 51102 1 13 2 HIS . 51102 1 14 3 HIS . 51102 1 15 4 HIS . 51102 1 16 5 HIS . 51102 1 17 6 SER . 51102 1 18 7 GLU . 51102 1 19 8 ASN . 51102 1 20 9 LEU . 51102 1 21 10 TYR . 51102 1 22 11 PHE . 51102 1 23 12 GLN . 51102 1 24 13 GLY . 51102 1 25 14 GLY . 51102 1 26 15 GLN . 51102 1 27 16 TYR . 51102 1 28 17 VAL . 51102 1 29 18 PRO . 51102 1 30 19 ASN . 51102 1 31 20 GLY . 51102 1 32 21 TRP . 51102 1 33 22 GLN . 51102 1 34 23 VAL . 51102 1 35 24 PRO . 51102 1 36 25 ALA . 51102 1 37 26 TYR . 51102 1 38 27 GLY . 51102 1 39 28 VAL . 51102 1 40 29 TYR . 51102 1 41 30 GLY . 51102 1 42 31 GLN . 51102 1 43 32 PRO . 51102 1 44 33 TRP . 51102 1 45 34 SER . 51102 1 46 35 GLN . 51102 1 47 36 GLN . 51102 1 48 37 GLY . 51102 1 49 38 PHE . 51102 1 50 39 ASN . 51102 1 51 40 GLN . 51102 1 52 41 THR . 51102 1 53 42 GLN . 51102 1 54 43 SER . 51102 1 55 44 SER . 51102 1 56 45 ALA . 51102 1 57 46 PRO . 51102 1 58 47 TRP . 51102 1 59 48 MET . 51102 1 60 49 GLY . 51102 1 61 50 PRO . 51102 1 62 51 ASN . 51102 1 63 52 TYR . 51102 1 64 53 SER . 51102 1 65 54 VAL . 51102 1 66 55 PRO . 51102 1 67 56 PRO . 51102 1 68 57 PRO . 51102 1 69 58 GLN . 51102 1 70 59 GLY . 51102 1 71 60 GLN . 51102 1 72 61 ASN . 51102 1 73 62 GLY . 51102 1 74 63 SER . 51102 1 75 64 MET . 51102 1 76 65 LEU . 51102 1 77 66 PRO . 51102 1 78 67 SER . 51102 1 79 68 GLN . 51102 1 80 69 PRO . 51102 1 81 70 ALA . 51102 1 82 71 GLY . 51102 1 83 72 TYR . 51102 1 84 73 ARG . 51102 1 85 74 VAL . 51102 1 86 75 ALA . 51102 1 87 76 GLY . 51102 1 88 77 TYR . 51102 1 89 78 GLU . 51102 1 90 79 THR . 51102 1 91 80 GLN . 51102 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 51102 1 . GLY 2 2 51102 1 . SER 3 3 51102 1 . SER 4 4 51102 1 . HIS 5 5 51102 1 . HIS 6 6 51102 1 . HIS 7 7 51102 1 . HIS 8 8 51102 1 . HIS 9 9 51102 1 . HIS 10 10 51102 1 . HIS 11 11 51102 1 . HIS 12 12 51102 1 . HIS 13 13 51102 1 . HIS 14 14 51102 1 . HIS 15 15 51102 1 . HIS 16 16 51102 1 . SER 17 17 51102 1 . GLU 18 18 51102 1 . ASN 19 19 51102 1 . LEU 20 20 51102 1 . TYR 21 21 51102 1 . PHE 22 22 51102 1 . GLN 23 23 51102 1 . GLY 24 24 51102 1 . GLY 25 25 51102 1 . GLN 26 26 51102 1 . TYR 27 27 51102 1 . VAL 28 28 51102 1 . PRO 29 29 51102 1 . ASN 30 30 51102 1 . GLY 31 31 51102 1 . TRP 32 32 51102 1 . GLN 33 33 51102 1 . VAL 34 34 51102 1 . PRO 35 35 51102 1 . ALA 36 36 51102 1 . TYR 37 37 51102 1 . GLY 38 38 51102 1 . VAL 39 39 51102 1 . TYR 40 40 51102 1 . GLY 41 41 51102 1 . GLN 42 42 51102 1 . PRO 43 43 51102 1 . TRP 44 44 51102 1 . SER 45 45 51102 1 . GLN 46 46 51102 1 . GLN 47 47 51102 1 . GLY 48 48 51102 1 . PHE 49 49 51102 1 . ASN 50 50 51102 1 . GLN 51 51 51102 1 . THR 52 52 51102 1 . GLN 53 53 51102 1 . SER 54 54 51102 1 . SER 55 55 51102 1 . ALA 56 56 51102 1 . PRO 57 57 51102 1 . TRP 58 58 51102 1 . MET 59 59 51102 1 . GLY 60 60 51102 1 . PRO 61 61 51102 1 . ASN 62 62 51102 1 . TYR 63 63 51102 1 . SER 64 64 51102 1 . VAL 65 65 51102 1 . PRO 66 66 51102 1 . PRO 67 67 51102 1 . PRO 68 68 51102 1 . GLN 69 69 51102 1 . GLY 70 70 51102 1 . GLN 71 71 51102 1 . ASN 72 72 51102 1 . GLY 73 73 51102 1 . SER 74 74 51102 1 . MET 75 75 51102 1 . LEU 76 76 51102 1 . PRO 77 77 51102 1 . SER 78 78 51102 1 . GLN 79 79 51102 1 . PRO 80 80 51102 1 . ALA 81 81 51102 1 . GLY 82 82 51102 1 . TYR 83 83 51102 1 . ARG 84 84 51102 1 . VAL 85 85 51102 1 . ALA 86 86 51102 1 . GLY 87 87 51102 1 . TYR 88 88 51102 1 . GLU 89 89 51102 1 . THR 90 90 51102 1 . GLN 91 91 51102 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 51102 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 51102 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 51102 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET28b . . . 51102 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51102 _Sample.ID 1 _Sample.Name 'TIA-1 prion-like domain' _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 'TIA-1 prion-like domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 51102 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51102 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51102 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51102 1 5 1,6-hexanediol 'natural abundance' . . . . . . 10 . . % . . . . 51102 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 51102 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condition_1 _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' 0.15 . M 51102 1 pH 6.5 . pH 51102 1 pressure 1 . atm 51102 1 temperature 298 . K 51102 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51102 _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 . 51102 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51102 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51102 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51102 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51102 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51102 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE II 800 MHz spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51102 _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 . . . . . . . . . . . . . . . . . 51102 1 2 '3D HNCACB' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51102 1 3 '3D CBCA(CO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51102 1 4 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51102 1 5 '3D HN(CA)CO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51102 1 6 '3D HN(CO)CA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51102 1 7 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51102 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 51102 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51102 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 51102 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TIA1_PLD _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' . . . 51102 1 2 '3D HNCACB' . . . 51102 1 3 '3D CBCA(CO)NH' . . . 51102 1 4 '3D HNCO' . . . 51102 1 5 '3D HN(CA)CO' . . . 51102 1 6 '3D HN(CO)CA' . . . 51102 1 7 '3D HNCA' . . . 51102 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 . . 51102 1 2 $software_2 . . 51102 1 3 $software_3 . . 51102 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 17 17 SER C C 13 174.504 0.000 . . . . . . . 6 SER C . 51102 1 2 . 1 . 1 17 17 SER CA C 13 58.642 0.065 . . . . . . . 6 SER CA . 51102 1 3 . 1 . 1 17 17 SER CB C 13 63.801 0.000 . . . . . . . 6 SER CB . 51102 1 4 . 1 . 1 18 18 GLU H H 1 8.582 0.004 . . . . . . . 7 GLU H . 51102 1 5 . 1 . 1 18 18 GLU C C 13 176.117 0.004 . . . . . . . 7 GLU C . 51102 1 6 . 1 . 1 18 18 GLU CA C 13 57.033 0.050 . . . . . . . 7 GLU CA . 51102 1 7 . 1 . 1 18 18 GLU CB C 13 30.041 0.108 . . . . . . . 7 GLU CB . 51102 1 8 . 1 . 1 18 18 GLU N N 15 122.495 0.075 . . . . . . . 7 GLU N . 51102 1 9 . 1 . 1 19 19 ASN H H 1 8.326 0.002 . . . . . . . 8 ASN H . 51102 1 10 . 1 . 1 19 19 ASN C C 13 175.015 0.000 . . . . . . . 8 ASN C . 51102 1 11 . 1 . 1 19 19 ASN CA C 13 53.420 0.025 . . . . . . . 8 ASN CA . 51102 1 12 . 1 . 1 19 19 ASN CB C 13 38.797 0.029 . . . . . . . 8 ASN CB . 51102 1 13 . 1 . 1 19 19 ASN N N 15 118.607 0.044 . . . . . . . 8 ASN N . 51102 1 14 . 1 . 1 20 20 LEU H H 1 8.022 0.002 . . . . . . . 9 LEU H . 51102 1 15 . 1 . 1 20 20 LEU C C 13 176.831 0.003 . . . . . . . 9 LEU C . 51102 1 16 . 1 . 1 20 20 LEU CA C 13 55.534 0.095 . . . . . . . 9 LEU CA . 51102 1 17 . 1 . 1 20 20 LEU CB C 13 42.352 0.062 . . . . . . . 9 LEU CB . 51102 1 18 . 1 . 1 20 20 LEU N N 15 121.725 0.042 . . . . . . . 9 LEU N . 51102 1 19 . 1 . 1 21 21 TYR H H 1 8.014 0.002 . . . . . . . 10 TYR H . 51102 1 20 . 1 . 1 21 21 TYR C C 13 175.339 0.000 . . . . . . . 10 TYR C . 51102 1 21 . 1 . 1 21 21 TYR CA C 13 57.977 0.027 . . . . . . . 10 TYR CA . 51102 1 22 . 1 . 1 21 21 TYR CB C 13 38.631 0.061 . . . . . . . 10 TYR CB . 51102 1 23 . 1 . 1 21 21 TYR N N 15 119.059 0.016 . . . . . . . 10 TYR N . 51102 1 24 . 1 . 1 22 22 PHE H H 1 7.964 0.002 . . . . . . . 11 PHE H . 51102 1 25 . 1 . 1 22 22 PHE C C 13 175.428 0.008 . . . . . . . 11 PHE C . 51102 1 26 . 1 . 1 22 22 PHE CA C 13 57.622 0.042 . . . . . . . 11 PHE CA . 51102 1 27 . 1 . 1 22 22 PHE CB C 13 39.642 0.050 . . . . . . . 11 PHE CB . 51102 1 28 . 1 . 1 22 22 PHE N N 15 120.729 0.023 . . . . . . . 11 PHE N . 51102 1 29 . 1 . 1 23 23 GLN H H 1 8.269 0.002 . . . . . . . 12 GLN H . 51102 1 30 . 1 . 1 23 23 GLN C C 13 176.075 0.003 . . . . . . . 12 GLN C . 51102 1 31 . 1 . 1 23 23 GLN CA C 13 55.936 0.001 . . . . . . . 12 GLN CA . 51102 1 32 . 1 . 1 23 23 GLN CB C 13 29.492 0.147 . . . . . . . 12 GLN CB . 51102 1 33 . 1 . 1 23 23 GLN N N 15 121.977 0.034 . . . . . . . 12 GLN N . 51102 1 34 . 1 . 1 24 24 GLY H H 1 8.066 0.003 . . . . . . . 13 GLY H . 51102 1 35 . 1 . 1 24 24 GLY C C 13 174.538 0.000 . . . . . . . 13 GLY C . 51102 1 36 . 1 . 1 24 24 GLY CA C 13 45.654 0.011 . . . . . . . 13 GLY CA . 51102 1 37 . 1 . 1 24 24 GLY N N 15 109.663 0.015 . . . . . . . 13 GLY N . 51102 1 38 . 1 . 1 25 25 GLY H H 1 8.144 0.002 . . . . . . . 14 GLY H . 51102 1 39 . 1 . 1 25 25 GLY C C 13 173.700 0.006 . . . . . . . 14 GLY C . 51102 1 40 . 1 . 1 25 25 GLY CA C 13 45.305 0.062 . . . . . . . 14 GLY CA . 51102 1 41 . 1 . 1 25 25 GLY N N 15 107.918 0.020 . . . . . . . 14 GLY N . 51102 1 42 . 1 . 1 26 26 GLN H H 1 8.073 0.002 . . . . . . . 15 GLN H . 51102 1 43 . 1 . 1 26 26 GLN C C 13 175.041 0.005 . . . . . . . 15 GLN C . 51102 1 44 . 1 . 1 26 26 GLN CA C 13 55.481 0.097 . . . . . . . 15 GLN CA . 51102 1 45 . 1 . 1 26 26 GLN CB C 13 29.761 0.006 . . . . . . . 15 GLN CB . 51102 1 46 . 1 . 1 26 26 GLN N N 15 119.060 0.023 . . . . . . . 15 GLN N . 51102 1 47 . 1 . 1 27 27 TYR H H 1 8.236 0.001 . . . . . . . 16 TYR H . 51102 1 48 . 1 . 1 27 27 TYR C C 13 174.892 0.003 . . . . . . . 16 TYR C . 51102 1 49 . 1 . 1 27 27 TYR CA C 13 57.944 0.048 . . . . . . . 16 TYR CA . 51102 1 50 . 1 . 1 27 27 TYR CB C 13 38.807 0.033 . . . . . . . 16 TYR CB . 51102 1 51 . 1 . 1 27 27 TYR N N 15 121.515 0.022 . . . . . . . 16 TYR N . 51102 1 52 . 1 . 1 28 28 VAL H H 1 7.877 0.002 . . . . . . . 17 VAL H . 51102 1 53 . 1 . 1 28 28 VAL C C 13 173.648 0.000 . . . . . . . 17 VAL C . 51102 1 54 . 1 . 1 28 28 VAL CA C 13 59.104 0.059 . . . . . . . 17 VAL CA . 51102 1 55 . 1 . 1 28 28 VAL CB C 13 32.999 0.000 . . . . . . . 17 VAL CB . 51102 1 56 . 1 . 1 28 28 VAL N N 15 124.109 0.020 . . . . . . . 17 VAL N . 51102 1 57 . 1 . 1 29 29 PRO C C 13 176.460 0.000 . . . . . . . 18 PRO C . 51102 1 58 . 1 . 1 29 29 PRO CA C 13 63.063 0.029 . . . . . . . 18 PRO CA . 51102 1 59 . 1 . 1 30 30 ASN H H 1 8.325 0.001 . . . . . . . 19 ASN H . 51102 1 60 . 1 . 1 30 30 ASN C C 13 175.801 0.004 . . . . . . . 19 ASN C . 51102 1 61 . 1 . 1 30 30 ASN CA C 13 53.645 0.056 . . . . . . . 19 ASN CA . 51102 1 62 . 1 . 1 30 30 ASN CB C 13 38.798 0.022 . . . . . . . 19 ASN CB . 51102 1 63 . 1 . 1 30 30 ASN N N 15 118.139 0.020 . . . . . . . 19 ASN N . 51102 1 64 . 1 . 1 31 31 GLY H H 1 8.336 0.002 . . . . . . . 20 GLY H . 51102 1 65 . 1 . 1 31 31 GLY C C 13 173.839 0.006 . . . . . . . 20 GLY C . 51102 1 66 . 1 . 1 31 31 GLY CA C 13 45.594 0.081 . . . . . . . 20 GLY CA . 51102 1 67 . 1 . 1 31 31 GLY N N 15 109.205 0.046 . . . . . . . 20 GLY N . 51102 1 68 . 1 . 1 32 32 TRP H H 1 7.875 0.002 . . . . . . . 21 TRP H . 51102 1 69 . 1 . 1 32 32 TRP C C 13 175.763 0.009 . . . . . . . 21 TRP C . 51102 1 70 . 1 . 1 32 32 TRP CA C 13 57.254 0.089 . . . . . . . 21 TRP CA . 51102 1 71 . 1 . 1 32 32 TRP CB C 13 29.525 0.000 . . . . . . . 21 TRP CB . 51102 1 72 . 1 . 1 32 32 TRP N N 15 120.282 0.021 . . . . . . . 21 TRP N . 51102 1 73 . 1 . 1 33 33 GLN H H 1 7.999 0.002 . . . . . . . 22 GLN H . 51102 1 74 . 1 . 1 33 33 GLN C C 13 174.966 0.003 . . . . . . . 22 GLN C . 51102 1 75 . 1 . 1 33 33 GLN CA C 13 55.489 0.137 . . . . . . . 22 GLN CA . 51102 1 76 . 1 . 1 33 33 GLN CB C 13 29.467 0.068 . . . . . . . 22 GLN CB . 51102 1 77 . 1 . 1 33 33 GLN N N 15 121.518 0.019 . . . . . . . 22 GLN N . 51102 1 78 . 1 . 1 34 34 VAL H H 1 7.938 0.001 . . . . . . . 23 VAL H . 51102 1 79 . 1 . 1 34 34 VAL C C 13 174.260 0.000 . . . . . . . 23 VAL C . 51102 1 80 . 1 . 1 34 34 VAL CA C 13 60.020 0.068 . . . . . . . 23 VAL CA . 51102 1 81 . 1 . 1 34 34 VAL CB C 13 32.478 0.000 . . . . . . . 23 VAL CB . 51102 1 82 . 1 . 1 34 34 VAL N N 15 121.859 0.021 . . . . . . . 23 VAL N . 51102 1 83 . 1 . 1 35 35 PRO C C 13 176.263 0.001 . . . . . . . 24 PRO C . 51102 1 84 . 1 . 1 35 35 PRO CA C 13 63.106 0.036 . . . . . . . 24 PRO CA . 51102 1 85 . 1 . 1 35 35 PRO CB C 13 31.983 0.012 . . . . . . . 24 PRO CB . 51102 1 86 . 1 . 1 36 36 ALA H H 1 8.149 0.002 . . . . . . . 25 ALA H . 51102 1 87 . 1 . 1 36 36 ALA C C 13 177.134 0.005 . . . . . . . 25 ALA C . 51102 1 88 . 1 . 1 36 36 ALA CA C 13 52.508 0.019 . . . . . . . 25 ALA CA . 51102 1 89 . 1 . 1 36 36 ALA CB C 13 19.209 0.044 . . . . . . . 25 ALA CB . 51102 1 90 . 1 . 1 36 36 ALA N N 15 123.286 0.023 . . . . . . . 25 ALA N . 51102 1 91 . 1 . 1 37 37 TYR H H 1 7.884 0.002 . . . . . . . 26 TYR H . 51102 1 92 . 1 . 1 37 37 TYR C C 13 176.192 0.009 . . . . . . . 26 TYR C . 51102 1 93 . 1 . 1 37 37 TYR CA C 13 57.722 0.097 . . . . . . . 26 TYR CA . 51102 1 94 . 1 . 1 37 37 TYR CB C 13 38.785 0.019 . . . . . . . 26 TYR CB . 51102 1 95 . 1 . 1 37 37 TYR N N 15 117.605 0.016 . . . . . . . 26 TYR N . 51102 1 96 . 1 . 1 38 38 GLY H H 1 8.165 0.003 . . . . . . . 27 GLY H . 51102 1 97 . 1 . 1 38 38 GLY C C 13 173.880 0.002 . . . . . . . 27 GLY C . 51102 1 98 . 1 . 1 38 38 GLY CA C 13 45.286 0.035 . . . . . . . 27 GLY CA . 51102 1 99 . 1 . 1 38 38 GLY N N 15 109.484 0.057 . . . . . . . 27 GLY N . 51102 1 100 . 1 . 1 39 39 VAL H H 1 7.825 0.002 . . . . . . . 28 VAL H . 51102 1 101 . 1 . 1 39 39 VAL C C 13 175.829 0.003 . . . . . . . 28 VAL C . 51102 1 102 . 1 . 1 39 39 VAL CA C 13 62.544 0.027 . . . . . . . 28 VAL CA . 51102 1 103 . 1 . 1 39 39 VAL CB C 13 32.479 0.030 . . . . . . . 28 VAL CB . 51102 1 104 . 1 . 1 39 39 VAL N N 15 118.665 0.009 . . . . . . . 28 VAL N . 51102 1 105 . 1 . 1 40 40 TYR H H 1 8.223 0.001 . . . . . . . 29 TYR H . 51102 1 106 . 1 . 1 40 40 TYR C C 13 176.204 0.009 . . . . . . . 29 TYR C . 51102 1 107 . 1 . 1 40 40 TYR CA C 13 58.016 0.075 . . . . . . . 29 TYR CA . 51102 1 108 . 1 . 1 40 40 TYR CB C 13 38.570 0.084 . . . . . . . 29 TYR CB . 51102 1 109 . 1 . 1 40 40 TYR N N 15 122.535 0.049 . . . . . . . 29 TYR N . 51102 1 110 . 1 . 1 41 41 GLY H H 1 8.127 0.001 . . . . . . . 30 GLY H . 51102 1 111 . 1 . 1 41 41 GLY C C 13 173.406 0.003 . . . . . . . 30 GLY C . 51102 1 112 . 1 . 1 41 41 GLY CA C 13 45.186 0.057 . . . . . . . 30 GLY CA . 51102 1 113 . 1 . 1 41 41 GLY N N 15 109.742 0.036 . . . . . . . 30 GLY N . 51102 1 114 . 1 . 1 42 42 GLN H H 1 7.990 0.002 . . . . . . . 31 GLN H . 51102 1 115 . 1 . 1 42 42 GLN C C 13 174.224 0.000 . . . . . . . 31 GLN C . 51102 1 116 . 1 . 1 42 42 GLN CA C 13 53.490 0.023 . . . . . . . 31 GLN CA . 51102 1 117 . 1 . 1 42 42 GLN CB C 13 28.377 0.000 . . . . . . . 31 GLN CB . 51102 1 118 . 1 . 1 42 42 GLN N N 15 119.701 0.019 . . . . . . . 31 GLN N . 51102 1 119 . 1 . 1 43 43 PRO C C 13 176.590 0.000 . . . . . . . 32 PRO C . 51102 1 120 . 1 . 1 43 43 PRO CA C 13 63.605 0.086 . . . . . . . 32 PRO CA . 51102 1 121 . 1 . 1 43 43 PRO CB C 13 31.559 0.000 . . . . . . . 32 PRO CB . 51102 1 122 . 1 . 1 44 44 TRP H H 1 7.800 0.001 . . . . . . . 33 TRP H . 51102 1 123 . 1 . 1 44 44 TRP C C 13 176.215 0.006 . . . . . . . 33 TRP C . 51102 1 124 . 1 . 1 44 44 TRP CA C 13 57.467 0.037 . . . . . . . 33 TRP CA . 51102 1 125 . 1 . 1 44 44 TRP CB C 13 29.233 0.012 . . . . . . . 33 TRP CB . 51102 1 126 . 1 . 1 44 44 TRP N N 15 119.294 0.041 . . . . . . . 33 TRP N . 51102 1 127 . 1 . 1 45 45 SER H H 1 7.796 0.002 . . . . . . . 34 SER H . 51102 1 128 . 1 . 1 45 45 SER C C 13 174.246 0.000 . . . . . . . 34 SER C . 51102 1 129 . 1 . 1 45 45 SER CA C 13 58.250 0.032 . . . . . . . 34 SER CA . 51102 1 130 . 1 . 1 45 45 SER CB C 13 63.971 0.053 . . . . . . . 34 SER CB . 51102 1 131 . 1 . 1 45 45 SER N N 15 116.511 0.015 . . . . . . . 34 SER N . 51102 1 132 . 1 . 1 46 46 GLN H H 1 8.135 0.002 . . . . . . . 35 GLN H . 51102 1 133 . 1 . 1 46 46 GLN C C 13 175.879 0.001 . . . . . . . 35 GLN C . 51102 1 134 . 1 . 1 46 46 GLN CA C 13 56.159 0.018 . . . . . . . 35 GLN CA . 51102 1 135 . 1 . 1 46 46 GLN CB C 13 29.255 0.004 . . . . . . . 35 GLN CB . 51102 1 136 . 1 . 1 46 46 GLN N N 15 121.604 0.026 . . . . . . . 35 GLN N . 51102 1 137 . 1 . 1 47 47 GLN H H 1 8.229 0.001 . . . . . . . 36 GLN H . 51102 1 138 . 1 . 1 47 47 GLN C C 13 176.267 0.001 . . . . . . . 36 GLN C . 51102 1 139 . 1 . 1 47 47 GLN CA C 13 56.255 0.033 . . . . . . . 36 GLN CA . 51102 1 140 . 1 . 1 47 47 GLN CB C 13 29.242 0.005 . . . . . . . 36 GLN CB . 51102 1 141 . 1 . 1 47 47 GLN N N 15 120.259 0.045 . . . . . . . 36 GLN N . 51102 1 142 . 1 . 1 48 48 GLY H H 1 8.258 0.001 . . . . . . . 37 GLY H . 51102 1 143 . 1 . 1 48 48 GLY C C 13 173.835 0.003 . . . . . . . 37 GLY C . 51102 1 144 . 1 . 1 48 48 GLY CA C 13 45.274 0.030 . . . . . . . 37 GLY CA . 51102 1 145 . 1 . 1 48 48 GLY N N 15 109.251 0.017 . . . . . . . 37 GLY N . 51102 1 146 . 1 . 1 49 49 PHE H H 1 8.038 0.002 . . . . . . . 38 PHE H . 51102 1 147 . 1 . 1 49 49 PHE C C 13 175.517 0.005 . . . . . . . 38 PHE C . 51102 1 148 . 1 . 1 49 49 PHE CA C 13 58.000 0.017 . . . . . . . 38 PHE CA . 51102 1 149 . 1 . 1 49 49 PHE CB C 13 39.439 0.100 . . . . . . . 38 PHE CB . 51102 1 150 . 1 . 1 49 49 PHE N N 15 119.778 0.016 . . . . . . . 38 PHE N . 51102 1 151 . 1 . 1 50 50 ASN H H 1 8.352 0.002 . . . . . . . 39 ASN H . 51102 1 152 . 1 . 1 50 50 ASN C C 13 174.954 0.001 . . . . . . . 39 ASN C . 51102 1 153 . 1 . 1 50 50 ASN CA C 13 53.310 0.061 . . . . . . . 39 ASN CA . 51102 1 154 . 1 . 1 50 50 ASN CB C 13 38.830 0.049 . . . . . . . 39 ASN CB . 51102 1 155 . 1 . 1 50 50 ASN N N 15 120.121 0.010 . . . . . . . 39 ASN N . 51102 1 156 . 1 . 1 51 51 GLN H H 1 8.260 0.002 . . . . . . . 40 GLN H . 51102 1 157 . 1 . 1 51 51 GLN C C 13 176.154 0.013 . . . . . . . 40 GLN C . 51102 1 158 . 1 . 1 51 51 GLN CA C 13 56.279 0.034 . . . . . . . 40 GLN CA . 51102 1 159 . 1 . 1 51 51 GLN CB C 13 29.276 0.004 . . . . . . . 40 GLN CB . 51102 1 160 . 1 . 1 51 51 GLN N N 15 120.409 0.029 . . . . . . . 40 GLN N . 51102 1 161 . 1 . 1 52 52 THR H H 1 8.132 0.001 . . . . . . . 41 THR H . 51102 1 162 . 1 . 1 52 52 THR C C 13 174.594 0.007 . . . . . . . 41 THR C . 51102 1 163 . 1 . 1 52 52 THR CA C 13 62.224 0.067 . . . . . . . 41 THR CA . 51102 1 164 . 1 . 1 52 52 THR CB C 13 69.703 0.080 . . . . . . . 41 THR CB . 51102 1 165 . 1 . 1 52 52 THR N N 15 114.340 0.016 . . . . . . . 41 THR N . 51102 1 166 . 1 . 1 53 53 GLN H H 1 8.312 0.001 . . . . . . . 42 GLN H . 51102 1 167 . 1 . 1 53 53 GLN C C 13 175.845 0.002 . . . . . . . 42 GLN C . 51102 1 168 . 1 . 1 53 53 GLN CA C 13 55.945 0.101 . . . . . . . 42 GLN CA . 51102 1 169 . 1 . 1 53 53 GLN CB C 13 29.293 0.030 . . . . . . . 42 GLN CB . 51102 1 170 . 1 . 1 53 53 GLN N N 15 121.937 0.035 . . . . . . . 42 GLN N . 51102 1 171 . 1 . 1 54 54 SER H H 1 8.265 0.002 . . . . . . . 43 SER H . 51102 1 172 . 1 . 1 54 54 SER C C 13 174.338 0.000 . . . . . . . 43 SER C . 51102 1 173 . 1 . 1 54 54 SER CA C 13 58.373 0.139 . . . . . . . 43 SER CA . 51102 1 174 . 1 . 1 54 54 SER CB C 13 63.925 0.020 . . . . . . . 43 SER CB . 51102 1 175 . 1 . 1 54 54 SER N N 15 116.401 0.032 . . . . . . . 43 SER N . 51102 1 176 . 1 . 1 55 55 SER H H 1 8.206 0.003 . . . . . . . 44 SER H . 51102 1 177 . 1 . 1 55 55 SER C C 13 173.503 0.000 . . . . . . . 44 SER C . 51102 1 178 . 1 . 1 55 55 SER CA C 13 58.209 0.136 . . . . . . . 44 SER CA . 51102 1 179 . 1 . 1 55 55 SER CB C 13 63.971 0.018 . . . . . . . 44 SER CB . 51102 1 180 . 1 . 1 55 55 SER N N 15 117.216 0.013 . . . . . . . 44 SER N . 51102 1 181 . 1 . 1 56 56 ALA H H 1 8.059 0.002 . . . . . . . 45 ALA H . 51102 1 182 . 1 . 1 56 56 ALA C C 13 175.468 0.000 . . . . . . . 45 ALA C . 51102 1 183 . 1 . 1 56 56 ALA CA C 13 50.486 0.004 . . . . . . . 45 ALA CA . 51102 1 184 . 1 . 1 56 56 ALA CB C 13 18.207 0.000 . . . . . . . 45 ALA CB . 51102 1 185 . 1 . 1 56 56 ALA N N 15 125.930 0.030 . . . . . . . 45 ALA N . 51102 1 186 . 1 . 1 57 57 PRO C C 13 176.429 0.015 . . . . . . . 46 PRO C . 51102 1 187 . 1 . 1 57 57 PRO CA C 13 63.550 0.089 . . . . . . . 46 PRO CA . 51102 1 188 . 1 . 1 57 57 PRO CB C 13 31.589 0.000 . . . . . . . 46 PRO CB . 51102 1 189 . 1 . 1 58 58 TRP H H 1 7.672 0.003 . . . . . . . 47 TRP H . 51102 1 190 . 1 . 1 58 58 TRP C C 13 175.995 0.003 . . . . . . . 47 TRP C . 51102 1 191 . 1 . 1 58 58 TRP CA C 13 57.344 0.108 . . . . . . . 47 TRP CA . 51102 1 192 . 1 . 1 58 58 TRP CB C 13 28.878 0.057 . . . . . . . 47 TRP CB . 51102 1 193 . 1 . 1 58 58 TRP N N 15 118.580 0.033 . . . . . . . 47 TRP N . 51102 1 194 . 1 . 1 59 59 MET H H 1 7.744 0.002 . . . . . . . 48 MET H . 51102 1 195 . 1 . 1 59 59 MET C C 13 175.664 0.001 . . . . . . . 48 MET C . 51102 1 196 . 1 . 1 59 59 MET CA C 13 54.981 0.062 . . . . . . . 48 MET CA . 51102 1 197 . 1 . 1 59 59 MET CB C 13 32.715 0.036 . . . . . . . 48 MET CB . 51102 1 198 . 1 . 1 59 59 MET N N 15 122.223 0.026 . . . . . . . 48 MET N . 51102 1 199 . 1 . 1 60 60 GLY H H 1 7.175 0.003 . . . . . . . 49 GLY H . 51102 1 200 . 1 . 1 60 60 GLY C C 13 177.484 0.000 . . . . . . . 49 GLY C . 51102 1 201 . 1 . 1 60 60 GLY CA C 13 44.489 0.012 . . . . . . . 49 GLY CA . 51102 1 202 . 1 . 1 60 60 GLY N N 15 108.090 0.047 . . . . . . . 49 GLY N . 51102 1 203 . 1 . 1 61 61 PRO C C 13 176.650 0.000 . . . . . . . 50 PRO C . 51102 1 204 . 1 . 1 61 61 PRO CA C 13 63.388 0.007 . . . . . . . 50 PRO CA . 51102 1 205 . 1 . 1 61 61 PRO CB C 13 31.936 0.000 . . . . . . . 50 PRO CB . 51102 1 206 . 1 . 1 62 62 ASN H H 1 8.420 0.003 . . . . . . . 51 ASN H . 51102 1 207 . 1 . 1 62 62 ASN C C 13 174.630 0.005 . . . . . . . 51 ASN C . 51102 1 208 . 1 . 1 62 62 ASN CA C 13 53.112 0.071 . . . . . . . 51 ASN CA . 51102 1 209 . 1 . 1 62 62 ASN CB C 13 38.541 0.100 . . . . . . . 51 ASN CB . 51102 1 210 . 1 . 1 62 62 ASN N N 15 117.736 0.070 . . . . . . . 51 ASN N . 51102 1 211 . 1 . 1 63 63 TYR H H 1 7.889 0.003 . . . . . . . 52 TYR H . 51102 1 212 . 1 . 1 63 63 TYR C C 13 175.381 0.004 . . . . . . . 52 TYR C . 51102 1 213 . 1 . 1 63 63 TYR CA C 13 58.036 0.024 . . . . . . . 52 TYR CA . 51102 1 214 . 1 . 1 63 63 TYR CB C 13 38.831 0.000 . . . . . . . 52 TYR CB . 51102 1 215 . 1 . 1 63 63 TYR N N 15 120.288 0.032 . . . . . . . 52 TYR N . 51102 1 216 . 1 . 1 64 64 SER H H 1 8.033 0.002 . . . . . . . 53 SER H . 51102 1 217 . 1 . 1 64 64 SER C C 13 173.414 0.000 . . . . . . . 53 SER C . 51102 1 218 . 1 . 1 64 64 SER CA C 13 58.022 0.045 . . . . . . . 53 SER CA . 51102 1 219 . 1 . 1 64 64 SER CB C 13 64.015 0.024 . . . . . . . 53 SER CB . 51102 1 220 . 1 . 1 64 64 SER N N 15 117.538 0.021 . . . . . . . 53 SER N . 51102 1 221 . 1 . 1 65 65 VAL H H 1 7.948 0.002 . . . . . . . 54 VAL H . 51102 1 222 . 1 . 1 65 65 VAL C C 13 173.863 0.000 . . . . . . . 54 VAL C . 51102 1 223 . 1 . 1 65 65 VAL CA C 13 59.755 0.070 . . . . . . . 54 VAL CA . 51102 1 224 . 1 . 1 65 65 VAL CB C 13 32.850 0.000 . . . . . . . 54 VAL CB . 51102 1 225 . 1 . 1 65 65 VAL N N 15 122.548 0.043 . . . . . . . 54 VAL N . 51102 1 226 . 1 . 1 68 68 PRO C C 13 176.922 0.000 . . . . . . . 57 PRO C . 51102 1 227 . 1 . 1 68 68 PRO CA C 13 63.062 0.037 . . . . . . . 57 PRO CA . 51102 1 228 . 1 . 1 68 68 PRO CB C 13 31.938 0.000 . . . . . . . 57 PRO CB . 51102 1 229 . 1 . 1 69 69 GLN H H 1 8.443 0.002 . . . . . . . 58 GLN H . 51102 1 230 . 1 . 1 69 69 GLN C C 13 176.512 0.002 . . . . . . . 58 GLN C . 51102 1 231 . 1 . 1 69 69 GLN CA C 13 55.890 0.059 . . . . . . . 58 GLN CA . 51102 1 232 . 1 . 1 69 69 GLN CB C 13 29.652 0.059 . . . . . . . 58 GLN CB . 51102 1 233 . 1 . 1 69 69 GLN N N 15 120.031 0.018 . . . . . . . 58 GLN N . 51102 1 234 . 1 . 1 70 70 GLY H H 1 8.409 0.002 . . . . . . . 59 GLY H . 51102 1 235 . 1 . 1 70 70 GLY C C 13 174.075 0.003 . . . . . . . 59 GLY C . 51102 1 236 . 1 . 1 70 70 GLY CA C 13 45.268 0.029 . . . . . . . 59 GLY CA . 51102 1 237 . 1 . 1 70 70 GLY N N 15 109.749 0.028 . . . . . . . 59 GLY N . 51102 1 238 . 1 . 1 71 71 GLN H H 1 8.307 0.002 . . . . . . . 60 GLN H . 51102 1 239 . 1 . 1 71 71 GLN C C 13 175.892 0.002 . . . . . . . 60 GLN C . 51102 1 240 . 1 . 1 71 71 GLN CA C 13 55.946 0.114 . . . . . . . 60 GLN CA . 51102 1 241 . 1 . 1 71 71 GLN CB C 13 29.377 0.038 . . . . . . . 60 GLN CB . 51102 1 242 . 1 . 1 71 71 GLN N N 15 119.675 0.019 . . . . . . . 60 GLN N . 51102 1 243 . 1 . 1 72 72 ASN H H 1 8.547 0.002 . . . . . . . 61 ASN H . 51102 1 244 . 1 . 1 72 72 ASN C C 13 175.656 0.002 . . . . . . . 61 ASN C . 51102 1 245 . 1 . 1 72 72 ASN CA C 13 53.433 0.018 . . . . . . . 61 ASN CA . 51102 1 246 . 1 . 1 72 72 ASN CB C 13 38.865 0.026 . . . . . . . 61 ASN CB . 51102 1 247 . 1 . 1 72 72 ASN N N 15 119.609 0.038 . . . . . . . 61 ASN N . 51102 1 248 . 1 . 1 73 73 GLY H H 1 8.387 0.003 . . . . . . . 62 GLY H . 51102 1 249 . 1 . 1 73 73 GLY C C 13 174.149 0.000 . . . . . . . 62 GLY C . 51102 1 250 . 1 . 1 73 73 GLY CA C 13 45.603 0.048 . . . . . . . 62 GLY CA . 51102 1 251 . 1 . 1 73 73 GLY N N 15 109.248 0.026 . . . . . . . 62 GLY N . 51102 1 252 . 1 . 1 74 74 SER H H 1 8.129 0.002 . . . . . . . 63 SER H . 51102 1 253 . 1 . 1 74 74 SER C C 13 174.300 0.000 . . . . . . . 63 SER C . 51102 1 254 . 1 . 1 74 74 SER CA C 13 58.461 0.089 . . . . . . . 63 SER CA . 51102 1 255 . 1 . 1 74 74 SER CB C 13 63.960 0.015 . . . . . . . 63 SER CB . 51102 1 256 . 1 . 1 74 74 SER N N 15 115.334 0.018 . . . . . . . 63 SER N . 51102 1 257 . 1 . 1 75 75 MET H H 1 8.326 0.002 . . . . . . . 64 MET H . 51102 1 258 . 1 . 1 75 75 MET C C 13 175.704 0.000 . . . . . . . 64 MET C . 51102 1 259 . 1 . 1 75 75 MET CA C 13 55.399 0.134 . . . . . . . 64 MET CA . 51102 1 260 . 1 . 1 75 75 MET CB C 13 32.868 0.023 . . . . . . . 64 MET CB . 51102 1 261 . 1 . 1 75 75 MET N N 15 121.584 0.048 . . . . . . . 64 MET N . 51102 1 262 . 1 . 1 76 76 LEU H H 1 8.164 0.001 . . . . . . . 65 LEU H . 51102 1 263 . 1 . 1 76 76 LEU C C 13 175.186 0.000 . . . . . . . 65 LEU C . 51102 1 264 . 1 . 1 76 76 LEU CA C 13 53.029 0.013 . . . . . . . 65 LEU CA . 51102 1 265 . 1 . 1 76 76 LEU CB C 13 41.792 0.000 . . . . . . . 65 LEU CB . 51102 1 266 . 1 . 1 76 76 LEU N N 15 124.051 0.009 . . . . . . . 65 LEU N . 51102 1 267 . 1 . 1 77 77 PRO C C 13 176.701 0.004 . . . . . . . 66 PRO C . 51102 1 268 . 1 . 1 77 77 PRO CA C 13 63.109 0.030 . . . . . . . 66 PRO CA . 51102 1 269 . 1 . 1 77 77 PRO CB C 13 31.932 0.000 . . . . . . . 66 PRO CB . 51102 1 270 . 1 . 1 78 78 SER H H 1 8.239 0.001 . . . . . . . 67 SER H . 51102 1 271 . 1 . 1 78 78 SER C C 13 174.071 0.000 . . . . . . . 67 SER C . 51102 1 272 . 1 . 1 78 78 SER CA C 13 58.214 0.102 . . . . . . . 67 SER CA . 51102 1 273 . 1 . 1 78 78 SER CB C 13 63.953 0.076 . . . . . . . 67 SER CB . 51102 1 274 . 1 . 1 78 78 SER N N 15 115.371 0.044 . . . . . . . 67 SER N . 51102 1 275 . 1 . 1 79 79 GLN H H 1 8.232 0.004 . . . . . . . 68 GLN H . 51102 1 276 . 1 . 1 79 79 GLN C C 13 173.788 0.000 . . . . . . . 68 GLN C . 51102 1 277 . 1 . 1 79 79 GLN CA C 13 53.645 0.057 . . . . . . . 68 GLN CA . 51102 1 278 . 1 . 1 79 79 GLN CB C 13 29.170 0.000 . . . . . . . 68 GLN CB . 51102 1 279 . 1 . 1 79 79 GLN N N 15 122.318 0.099 . . . . . . . 68 GLN N . 51102 1 280 . 1 . 1 80 80 PRO C C 13 176.516 0.003 . . . . . . . 69 PRO C . 51102 1 281 . 1 . 1 80 80 PRO CA C 13 63.124 0.030 . . . . . . . 69 PRO CA . 51102 1 282 . 1 . 1 80 80 PRO CB C 13 32.008 0.010 . . . . . . . 69 PRO CB . 51102 1 283 . 1 . 1 81 81 ALA H H 1 8.409 0.002 . . . . . . . 70 ALA H . 51102 1 284 . 1 . 1 81 81 ALA C C 13 178.233 0.001 . . . . . . . 70 ALA C . 51102 1 285 . 1 . 1 81 81 ALA CA C 13 52.751 0.066 . . . . . . . 70 ALA CA . 51102 1 286 . 1 . 1 81 81 ALA CB C 13 19.162 0.027 . . . . . . . 70 ALA CB . 51102 1 287 . 1 . 1 81 81 ALA N N 15 124.019 0.015 . . . . . . . 70 ALA N . 51102 1 288 . 1 . 1 82 82 GLY H H 1 8.318 0.001 . . . . . . . 71 GLY H . 51102 1 289 . 1 . 1 82 82 GLY C C 13 173.659 0.009 . . . . . . . 71 GLY C . 51102 1 290 . 1 . 1 82 82 GLY CA C 13 45.213 0.034 . . . . . . . 71 GLY CA . 51102 1 291 . 1 . 1 82 82 GLY N N 15 107.609 0.042 . . . . . . . 71 GLY N . 51102 1 292 . 1 . 1 83 83 TYR H H 1 7.888 0.001 . . . . . . . 72 TYR H . 51102 1 293 . 1 . 1 83 83 TYR C C 13 175.298 0.005 . . . . . . . 72 TYR C . 51102 1 294 . 1 . 1 83 83 TYR CA C 13 58.036 0.017 . . . . . . . 72 TYR CA . 51102 1 295 . 1 . 1 83 83 TYR CB C 13 38.844 0.022 . . . . . . . 72 TYR CB . 51102 1 296 . 1 . 1 83 83 TYR N N 15 119.842 0.053 . . . . . . . 72 TYR N . 51102 1 297 . 1 . 1 84 84 ARG H H 1 8.069 0.002 . . . . . . . 73 ARG H . 51102 1 298 . 1 . 1 84 84 ARG C C 13 175.467 0.004 . . . . . . . 73 ARG C . 51102 1 299 . 1 . 1 84 84 ARG CA C 13 55.677 0.057 . . . . . . . 73 ARG CA . 51102 1 300 . 1 . 1 84 84 ARG CB C 13 31.063 0.045 . . . . . . . 73 ARG CB . 51102 1 301 . 1 . 1 84 84 ARG N N 15 123.146 0.027 . . . . . . . 73 ARG N . 51102 1 302 . 1 . 1 85 85 VAL H H 1 8.071 0.003 . . . . . . . 74 VAL H . 51102 1 303 . 1 . 1 85 85 VAL C C 13 175.625 0.005 . . . . . . . 74 VAL C . 51102 1 304 . 1 . 1 85 85 VAL CA C 13 62.153 0.029 . . . . . . . 74 VAL CA . 51102 1 305 . 1 . 1 85 85 VAL CB C 13 32.790 0.080 . . . . . . . 74 VAL CB . 51102 1 306 . 1 . 1 85 85 VAL N N 15 121.459 0.031 . . . . . . . 74 VAL N . 51102 1 307 . 1 . 1 86 86 ALA H H 1 8.345 0.001 . . . . . . . 75 ALA H . 51102 1 308 . 1 . 1 86 86 ALA C C 13 177.777 0.002 . . . . . . . 75 ALA C . 51102 1 309 . 1 . 1 86 86 ALA CA C 13 52.646 0.065 . . . . . . . 75 ALA CA . 51102 1 310 . 1 . 1 86 86 ALA CB C 13 19.236 0.016 . . . . . . . 75 ALA CB . 51102 1 311 . 1 . 1 86 86 ALA N N 15 127.440 0.038 . . . . . . . 75 ALA N . 51102 1 312 . 1 . 1 87 87 GLY H H 1 8.338 0.002 . . . . . . . 76 GLY H . 51102 1 313 . 1 . 1 87 87 GLY C C 13 173.823 0.002 . . . . . . . 76 GLY C . 51102 1 314 . 1 . 1 87 87 GLY CA C 13 45.179 0.020 . . . . . . . 76 GLY CA . 51102 1 315 . 1 . 1 87 87 GLY N N 15 108.214 0.016 . . . . . . . 76 GLY N . 51102 1 316 . 1 . 1 88 88 TYR H H 1 7.960 0.002 . . . . . . . 77 TYR H . 51102 1 317 . 1 . 1 88 88 TYR C C 13 175.702 0.001 . . . . . . . 77 TYR C . 51102 1 318 . 1 . 1 88 88 TYR CA C 13 57.931 0.028 . . . . . . . 77 TYR CA . 51102 1 319 . 1 . 1 88 88 TYR CB C 13 38.793 0.032 . . . . . . . 77 TYR CB . 51102 1 320 . 1 . 1 88 88 TYR N N 15 119.460 0.011 . . . . . . . 77 TYR N . 51102 1 321 . 1 . 1 89 89 GLU H H 1 8.505 0.002 . . . . . . . 78 GLU H . 51102 1 322 . 1 . 1 89 89 GLU C C 13 176.298 0.001 . . . . . . . 78 GLU C . 51102 1 323 . 1 . 1 89 89 GLU CA C 13 56.733 0.038 . . . . . . . 78 GLU CA . 51102 1 324 . 1 . 1 89 89 GLU CB C 13 30.291 0.050 . . . . . . . 78 GLU CB . 51102 1 325 . 1 . 1 89 89 GLU N N 15 122.031 0.025 . . . . . . . 78 GLU N . 51102 1 326 . 1 . 1 90 90 THR H H 1 8.107 0.001 . . . . . . . 79 THR H . 51102 1 327 . 1 . 1 90 90 THR C C 13 173.625 0.003 . . . . . . . 79 THR C . 51102 1 328 . 1 . 1 90 90 THR CA C 13 61.739 0.026 . . . . . . . 79 THR CA . 51102 1 329 . 1 . 1 90 90 THR CB C 13 69.889 0.046 . . . . . . . 79 THR CB . 51102 1 330 . 1 . 1 90 90 THR N N 15 114.699 0.011 . . . . . . . 79 THR N . 51102 1 331 . 1 . 1 91 91 GLN H H 1 7.961 0.001 . . . . . . . 80 GLN H . 51102 1 332 . 1 . 1 91 91 GLN C C 13 174.339 0.000 . . . . . . . 80 GLN C . 51102 1 333 . 1 . 1 91 91 GLN CA C 13 57.505 0.056 . . . . . . . 80 GLN CA . 51102 1 334 . 1 . 1 91 91 GLN CB C 13 30.528 0.000 . . . . . . . 80 GLN CB . 51102 1 335 . 1 . 1 91 91 GLN N N 15 127.274 0.019 . . . . . . . 80 GLN N . 51102 1 stop_ save_