data_51362 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51362 _Entry.Title ; Structural basis for tRNA recognition and regulation of METTL1-WDR4 methyltransferase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-14 _Entry.Accession_date 2022-03-14 _Entry.Last_release_date 2022-03-14 _Entry.Original_release_date 2022-03-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone chemical shift assignment of METTL1 N-terminal disordered region (1-75)' _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 Thibault Viennet . . . 0000-0001-5349-0179 51362 2 Jiazhi Li . . . 0000-0001-5984-9920 51362 3 Richard Gregory . I. . 0000-0001-8090-8673 51362 4 Haribabu Arthanari . . . 0000-0002-7281-1289 51362 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51362 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 51362 '15N chemical shifts' 60 51362 '1H chemical shifts' 60 51362 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 . . 2023-01-13 . original BMRB . 51362 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51362 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36599985 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of regulated m7G tRNA modification by METTL1-WDR4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 613 _Citation.Journal_issue 7943 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 391 _Citation.Page_last 397 _Citation.Year 2023 _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 Jiazhi Li . . . . 51362 1 2 Longfei Wang . . . . 51362 1 3 Quentin Hahn . . . . 51362 1 4 Radoslaw Nowak . . . . 51362 1 5 Thibault Viennet . . . . 51362 1 6 Esteban Oreliana . . . . 51362 1 7 Shourya Burman . S.R. . . 51362 1 8 Hong Yue . . . . 51362 1 9 Moritz Hunkeler . . . . 51362 1 10 Pietro Fontana . . . . 51362 1 11 Hao Wu . . . . 51362 1 12 Haribabu Arthanari . . . . 51362 1 13 Eric Fischer . . . . 51362 1 14 Richard Gregory . I. . . 51362 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'tRNA; m7G; METTL1; WDR4; methylation; structure; phosphorylation; cryo-EM; development; cancer' 51362 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51362 _Assembly.ID 1 _Assembly.Name METTL1 _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 9426.37 _Assembly.Enzyme_commission_number 2.1.1.33 _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 'METTL1 1-75' 1 $entity_1 . . yes native no no . . . 51362 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Methyltransferase that mediates the formation of N7-methylguanine in a subset of RNA species' 51362 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51362 _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 ; SQDPNSMAAETRNVAGAEAP PPQKRYYRQRAHSNPMADHT LRYPVKPEEMDWSELYPEFF APLTQNQSHDDPKDKKEKRA Q ; _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 81 _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 2.1.1.33 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9426.37 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes HUGO HGNC:7030 . 'methyltransferase 1, tRNA methylguanosine (METTL1)' . . . . . . . . . . . . . . 51362 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Methyltransferase that mediates the formation of N7-methylguanine in a subset of RNA species' 51362 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 . SER . 51362 1 2 . GLN . 51362 1 3 . ASP . 51362 1 4 . PRO . 51362 1 5 . ASN . 51362 1 6 . SER . 51362 1 7 . MET . 51362 1 8 . ALA . 51362 1 9 . ALA . 51362 1 10 . GLU . 51362 1 11 . THR . 51362 1 12 . ARG . 51362 1 13 . ASN . 51362 1 14 . VAL . 51362 1 15 . ALA . 51362 1 16 . GLY . 51362 1 17 . ALA . 51362 1 18 . GLU . 51362 1 19 . ALA . 51362 1 20 . PRO . 51362 1 21 . PRO . 51362 1 22 . PRO . 51362 1 23 . GLN . 51362 1 24 . LYS . 51362 1 25 . ARG . 51362 1 26 . TYR . 51362 1 27 . TYR . 51362 1 28 . ARG . 51362 1 29 . GLN . 51362 1 30 . ARG . 51362 1 31 . ALA . 51362 1 32 . HIS . 51362 1 33 . SER . 51362 1 34 . ASN . 51362 1 35 . PRO . 51362 1 36 . MET . 51362 1 37 . ALA . 51362 1 38 . ASP . 51362 1 39 . HIS . 51362 1 40 . THR . 51362 1 41 . LEU . 51362 1 42 . ARG . 51362 1 43 . TYR . 51362 1 44 . PRO . 51362 1 45 . VAL . 51362 1 46 . LYS . 51362 1 47 . PRO . 51362 1 48 . GLU . 51362 1 49 . GLU . 51362 1 50 . MET . 51362 1 51 . ASP . 51362 1 52 . TRP . 51362 1 53 . SER . 51362 1 54 . GLU . 51362 1 55 . LEU . 51362 1 56 . TYR . 51362 1 57 . PRO . 51362 1 58 . GLU . 51362 1 59 . PHE . 51362 1 60 . PHE . 51362 1 61 . ALA . 51362 1 62 . PRO . 51362 1 63 . LEU . 51362 1 64 . THR . 51362 1 65 . GLN . 51362 1 66 . ASN . 51362 1 67 . GLN . 51362 1 68 . SER . 51362 1 69 . HIS . 51362 1 70 . ASP . 51362 1 71 . ASP . 51362 1 72 . PRO . 51362 1 73 . LYS . 51362 1 74 . ASP . 51362 1 75 . LYS . 51362 1 76 . LYS . 51362 1 77 . GLU . 51362 1 78 . LYS . 51362 1 79 . ARG . 51362 1 80 . ALA . 51362 1 81 . GLN . 51362 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 . SER 1 1 51362 1 . GLN 2 2 51362 1 . ASP 3 3 51362 1 . PRO 4 4 51362 1 . ASN 5 5 51362 1 . SER 6 6 51362 1 . MET 7 7 51362 1 . ALA 8 8 51362 1 . ALA 9 9 51362 1 . GLU 10 10 51362 1 . THR 11 11 51362 1 . ARG 12 12 51362 1 . ASN 13 13 51362 1 . VAL 14 14 51362 1 . ALA 15 15 51362 1 . GLY 16 16 51362 1 . ALA 17 17 51362 1 . GLU 18 18 51362 1 . ALA 19 19 51362 1 . PRO 20 20 51362 1 . PRO 21 21 51362 1 . PRO 22 22 51362 1 . GLN 23 23 51362 1 . LYS 24 24 51362 1 . ARG 25 25 51362 1 . TYR 26 26 51362 1 . TYR 27 27 51362 1 . ARG 28 28 51362 1 . GLN 29 29 51362 1 . ARG 30 30 51362 1 . ALA 31 31 51362 1 . HIS 32 32 51362 1 . SER 33 33 51362 1 . ASN 34 34 51362 1 . PRO 35 35 51362 1 . MET 36 36 51362 1 . ALA 37 37 51362 1 . ASP 38 38 51362 1 . HIS 39 39 51362 1 . THR 40 40 51362 1 . LEU 41 41 51362 1 . ARG 42 42 51362 1 . TYR 43 43 51362 1 . PRO 44 44 51362 1 . VAL 45 45 51362 1 . LYS 46 46 51362 1 . PRO 47 47 51362 1 . GLU 48 48 51362 1 . GLU 49 49 51362 1 . MET 50 50 51362 1 . ASP 51 51 51362 1 . TRP 52 52 51362 1 . SER 53 53 51362 1 . GLU 54 54 51362 1 . LEU 55 55 51362 1 . TYR 56 56 51362 1 . PRO 57 57 51362 1 . GLU 58 58 51362 1 . PHE 59 59 51362 1 . PHE 60 60 51362 1 . ALA 61 61 51362 1 . PRO 62 62 51362 1 . LEU 63 63 51362 1 . THR 64 64 51362 1 . GLN 65 65 51362 1 . ASN 66 66 51362 1 . GLN 67 67 51362 1 . SER 68 68 51362 1 . HIS 69 69 51362 1 . ASP 70 70 51362 1 . ASP 71 71 51362 1 . PRO 72 72 51362 1 . LYS 73 73 51362 1 . ASP 74 74 51362 1 . LYS 75 75 51362 1 . LYS 76 76 51362 1 . GLU 77 77 51362 1 . LYS 78 78 51362 1 . ARG 79 79 51362 1 . ALA 80 80 51362 1 . GLN 81 81 51362 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 51362 _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 . . . . . . . . . . . . . 51362 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 51362 _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 Rosetta DE3 . plasmid . . pETDuet-1 . . . 51362 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51362 _Sample.ID 1 _Sample.Name METTL1_75 _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 'METTL1 1-75' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 420 . . mM . . . . 51362 1 2 NaPi 'natural abundance' . . . . . . 50 . . mM . . . . 51362 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51362 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51362 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 51362 _Sample_condition_list.ID 1 _Sample_condition_list.Name METTL1_75 _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 51362 1 pH 6 . pH 51362 1 pressure 1 . atm 51362 1 temperature 288 . K 51362 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51362 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51362 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 51362 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name neo700_hms _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51362 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 1 3 '3D HNCOCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 1 6 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 1 7 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51362 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 51362 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name METTL1_75 _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 water protons . . . . ppm 4.868 internal indirect . . . . . . 51362 1 H 1 water protons . . . . ppm 4.868 internal direct 1 . . . . . 51362 1 N 15 water protons . . . . ppm 4.868 internal indirect . . . . . . 51362 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 51362 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name METTL1_75 _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 2 '3D HNCA' . . . 51362 1 3 '3D HNCOCA' . . . 51362 1 4 '3D HNCO' . . . 51362 1 5 '3D HNCACO' . . . 51362 1 6 '3D HNCACB' . . . 51362 1 7 '3D CBCA(CO)NH' . . . 51362 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 . . 51362 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 7 7 MET H H 1 8.8269 0.025 . 1 . . . . . 7 M HN . 51362 1 2 . 1 . 1 7 7 MET C C 13 175.9204 0.02 . 1 . . . . . 7 M CO . 51362 1 3 . 1 . 1 7 7 MET CA C 13 55.6203 0.1 . 1 . . . . . 7 M CA . 51362 1 4 . 1 . 1 7 7 MET CB C 13 33.0740 0.25 . 1 . . . . . 7 M CB . 51362 1 5 . 1 . 1 7 7 MET N N 15 121.3851 0.05 . 1 . . . . . 7 M N . 51362 1 6 . 1 . 1 8 8 ALA H H 1 8.5047 0.025 . 1 . . . . . 8 A HN . 51362 1 7 . 1 . 1 8 8 ALA C C 13 177.5522 0.02 . 1 . . . . . 8 A CO . 51362 1 8 . 1 . 1 8 8 ALA CA C 13 52.6749 0.1 . 1 . . . . . 8 A CA . 51362 1 9 . 1 . 1 8 8 ALA CB C 13 19.1151 0.25 . 1 . . . . . 8 A CB . 51362 1 10 . 1 . 1 8 8 ALA N N 15 126.1929 0.05 . 1 . . . . . 8 A N . 51362 1 11 . 1 . 1 9 9 ALA H H 1 8.3610 0.025 . 1 . . . . . 9 A HN . 51362 1 12 . 1 . 1 9 9 ALA C C 13 177.9253 0.02 . 1 . . . . . 9 A CO . 51362 1 13 . 1 . 1 9 9 ALA CA C 13 52.6120 0.1 . 1 . . . . . 9 A CA . 51362 1 14 . 1 . 1 9 9 ALA CB C 13 19.2600 0.25 . 1 . . . . . 9 A CB . 51362 1 15 . 1 . 1 9 9 ALA N N 15 123.5087 0.05 . 1 . . . . . 9 A N . 51362 1 16 . 1 . 1 10 10 GLU H H 1 8.4387 0.025 . 1 . . . . . 10 E HN . 51362 1 17 . 1 . 1 10 10 GLU C C 13 176.7732 0.02 . 1 . . . . . 10 E CO . 51362 1 18 . 1 . 1 10 10 GLU CA C 13 56.6877 0.1 . 1 . . . . . 10 E CA . 51362 1 19 . 1 . 1 10 10 GLU CB C 13 30.3160 0.25 . 1 . . . . . 10 E CB . 51362 1 20 . 1 . 1 10 10 GLU N N 15 120.1339 0.05 . 1 . . . . . 10 E N . 51362 1 21 . 1 . 1 11 11 THR H H 1 8.2274 0.025 . 1 . . . . . 11 T HN . 51362 1 22 . 1 . 1 11 11 THR C C 13 174.4791 0.02 . 1 . . . . . 11 T CO . 51362 1 23 . 1 . 1 11 11 THR CA C 13 62.0515 0.1 . 1 . . . . . 11 T CA . 51362 1 24 . 1 . 1 11 11 THR CB C 13 69.7523 0.25 . 1 . . . . . 11 T CB . 51362 1 25 . 1 . 1 11 11 THR N N 15 115.8442 0.05 . 1 . . . . . 11 T N . 51362 1 26 . 1 . 1 12 12 ARG H H 1 8.3904 0.025 . 1 . . . . . 12 R HN . 51362 1 27 . 1 . 1 12 12 ARG C C 13 175.7995 0.02 . 1 . . . . . 12 R CO . 51362 1 28 . 1 . 1 12 12 ARG CA C 13 56.1015 0.1 . 1 . . . . . 12 R CA . 51362 1 29 . 1 . 1 12 12 ARG CB C 13 30.9256 0.25 . 1 . . . . . 12 R CB . 51362 1 30 . 1 . 1 12 12 ARG N N 15 123.6083 0.05 . 1 . . . . . 12 R N . 51362 1 31 . 1 . 1 13 13 ASN H H 1 8.5522 0.025 . 1 . . . . . 13 N HN . 51362 1 32 . 1 . 1 13 13 ASN C C 13 175.1638 0.02 . 1 . . . . . 13 N CO . 51362 1 33 . 1 . 1 13 13 ASN CA C 13 53.2025 0.1 . 1 . . . . . 13 N CA . 51362 1 34 . 1 . 1 13 13 ASN CB C 13 38.8250 0.25 . 1 . . . . . 13 N CB . 51362 1 35 . 1 . 1 13 13 ASN N N 15 120.6124 0.05 . 1 . . . . . 13 N N . 51362 1 36 . 1 . 1 14 14 VAL H H 1 8.1692 0.025 . 1 . . . . . 14 V HN . 51362 1 37 . 1 . 1 14 14 VAL C C 13 175.9230 0.02 . 1 . . . . . 14 V CO . 51362 1 38 . 1 . 1 14 14 VAL CA C 13 62.2322 0.1 . 1 . . . . . 14 V CA . 51362 1 39 . 1 . 1 14 14 VAL CB C 13 32.7555 0.25 . 1 . . . . . 14 V CB . 51362 1 40 . 1 . 1 14 14 VAL N N 15 120.9010 0.05 . 1 . . . . . 14 V N . 51362 1 41 . 1 . 1 15 15 ALA H H 1 8.4519 0.025 . 1 . . . . . 15 A HN . 51362 1 42 . 1 . 1 15 15 ALA C C 13 178.2465 0.02 . 1 . . . . . 15 A CO . 51362 1 43 . 1 . 1 15 15 ALA CA C 13 52.7590 0.1 . 1 . . . . . 15 A CA . 51362 1 44 . 1 . 1 15 15 ALA CB C 13 19.0740 0.25 . 1 . . . . . 15 A CB . 51362 1 45 . 1 . 1 15 15 ALA N N 15 127.7928 0.05 . 1 . . . . . 15 A N . 51362 1 46 . 1 . 1 16 16 GLY H H 1 8.4052 0.025 . 1 . . . . . 16 G HN . 51362 1 47 . 1 . 1 16 16 GLY C C 13 173.9067 0.02 . 1 . . . . . 16 G CO . 51362 1 48 . 1 . 1 16 16 GLY CA C 13 45.2278 0.1 . 1 . . . . . 16 G CA . 51362 1 49 . 1 . 1 16 16 GLY N N 15 108.9057 0.05 . 1 . . . . . 16 G N . 51362 1 50 . 1 . 1 17 17 ALA H H 1 8.1399 0.025 . 1 . . . . . 17 A HN . 51362 1 51 . 1 . 1 17 17 ALA C C 13 177.6930 0.02 . 1 . . . . . 17 A CO . 51362 1 52 . 1 . 1 17 17 ALA CA C 13 52.4262 0.1 . 1 . . . . . 17 A CA . 51362 1 53 . 1 . 1 17 17 ALA CB C 13 19.4572 0.25 . 1 . . . . . 17 A CB . 51362 1 54 . 1 . 1 17 17 ALA N N 15 123.6848 0.05 . 1 . . . . . 17 A N . 51362 1 55 . 1 . 1 18 18 GLU H H 1 8.4589 0.025 . 1 . . . . . 18 E HN . 51362 1 56 . 1 . 1 18 18 GLU C C 13 175.8262 0.02 . 1 . . . . . 18 E CO . 51362 1 57 . 1 . 1 18 18 GLU CA C 13 56.1175 0.1 . 1 . . . . . 18 E CA . 51362 1 58 . 1 . 1 18 18 GLU CB C 13 30.3461 0.25 . 1 . . . . . 18 E CB . 51362 1 59 . 1 . 1 18 18 GLU N N 15 120.2859 0.05 . 1 . . . . . 18 E N . 51362 1 60 . 1 . 1 19 19 ALA H H 1 8.3410 0.025 . 1 . . . . . 19 A HN . 51362 1 61 . 1 . 1 19 19 ALA C C 13 174.8908 0.02 . 1 . . . . . 19 A CO . 51362 1 62 . 1 . 1 19 19 ALA CA C 13 50.4037 0.1 . 1 . . . . . 19 A CA . 51362 1 63 . 1 . 1 19 19 ALA CB C 13 18.0810 0.25 . 1 . . . . . 19 A CB . 51362 1 64 . 1 . 1 19 19 ALA N N 15 127.0003 0.05 . 1 . . . . . 19 A N . 51362 1 65 . 1 . 1 23 23 GLN H H 1 8.4674 0.025 . 1 . . . . . 23 Q HN . 51362 1 66 . 1 . 1 23 23 GLN C C 13 176.0710 0.02 . 1 . . . . . 23 Q CO . 51362 1 67 . 1 . 1 23 23 GLN CA C 13 55.8507 0.1 . 1 . . . . . 23 Q CA . 51362 1 68 . 1 . 1 23 23 GLN CB C 13 29.7060 0.25 . 1 . . . . . 23 Q CB . 51362 1 69 . 1 . 1 23 23 GLN N N 15 120.3180 0.05 . 1 . . . . . 23 Q N . 51362 1 70 . 1 . 1 24 24 LYS H H 1 8.3551 0.025 . 1 . . . . . 24 K HN . 51362 1 71 . 1 . 1 24 24 LYS C C 13 176.1133 0.02 . 1 . . . . . 24 K CO . 51362 1 72 . 1 . 1 24 24 LYS CA C 13 56.4358 0.1 . 1 . . . . . 24 K CA . 51362 1 73 . 1 . 1 24 24 LYS CB C 13 33.0661 0.25 . 1 . . . . . 24 K CB . 51362 1 74 . 1 . 1 24 24 LYS N N 15 122.9846 0.05 . 1 . . . . . 24 K N . 51362 1 75 . 1 . 1 25 25 ARG H H 1 8.2307 0.025 . 1 . . . . . 25 R HN . 51362 1 76 . 1 . 1 25 25 ARG C C 13 175.4319 0.02 . 1 . . . . . 25 R CO . 51362 1 77 . 1 . 1 25 25 ARG CA C 13 55.9190 0.1 . 1 . . . . . 25 R CA . 51362 1 78 . 1 . 1 25 25 ARG CB C 13 31.1224 0.25 . 1 . . . . . 25 R CB . 51362 1 79 . 1 . 1 25 25 ARG N N 15 122.0225 0.05 . 1 . . . . . 25 R N . 51362 1 80 . 1 . 1 26 26 TYR H H 1 8.2116 0.025 . 1 . . . . . 26 Y HN . 51362 1 81 . 1 . 1 26 26 TYR C C 13 175.1947 0.02 . 1 . . . . . 26 Y CO . 51362 1 82 . 1 . 1 26 26 TYR CA C 13 57.6374 0.1 . 1 . . . . . 26 Y CA . 51362 1 83 . 1 . 1 26 26 TYR CB C 13 39.2129 0.25 . 1 . . . . . 26 Y CB . 51362 1 84 . 1 . 1 26 26 TYR N N 15 121.0732 0.05 . 1 . . . . . 26 Y N . 51362 1 85 . 1 . 1 27 27 TYR H H 1 8.1699 0.025 . 1 . . . . . 27 Y HN . 51362 1 86 . 1 . 1 27 27 TYR C C 13 175.2642 0.02 . 1 . . . . . 27 Y CO . 51362 1 87 . 1 . 1 27 27 TYR CA C 13 57.8024 0.1 . 1 . . . . . 27 Y CA . 51362 1 88 . 1 . 1 27 27 TYR CB C 13 39.2207 0.25 . 1 . . . . . 27 Y CB . 51362 1 89 . 1 . 1 27 27 TYR N N 15 122.2746 0.05 . 1 . . . . . 27 Y N . 51362 1 90 . 1 . 1 28 28 ARG H H 1 8.2354 0.025 . 1 . . . . . 28 R HN . 51362 1 91 . 1 . 1 28 28 ARG C C 13 175.7675 0.02 . 1 . . . . . 28 R CO . 51362 1 92 . 1 . 1 28 28 ARG CA C 13 56.0115 0.1 . 1 . . . . . 28 R CA . 51362 1 93 . 1 . 1 28 28 ARG CB C 13 30.9387 0.25 . 1 . . . . . 28 R CB . 51362 1 94 . 1 . 1 28 28 ARG N N 15 122.9431 0.05 . 1 . . . . . 28 R N . 51362 1 95 . 1 . 1 30 30 ARG H H 1 8.4088 0.025 . 1 . . . . . 30 R HN . 51362 1 96 . 1 . 1 30 30 ARG C C 13 175.9759 0.02 . 1 . . . . . 30 R CO . 51362 1 97 . 1 . 1 30 30 ARG CA C 13 55.9926 0.1 . 1 . . . . . 30 R CA . 51362 1 98 . 1 . 1 30 30 ARG CB C 13 31.0395 0.25 . 1 . . . . . 30 R CB . 51362 1 99 . 1 . 1 30 30 ARG N N 15 122.6919 0.05 . 1 . . . . . 30 R N . 51362 1 100 . 1 . 1 31 31 ALA H H 1 8.3899 0.025 . 1 . . . . . 31 A HN . 51362 1 101 . 1 . 1 31 31 ALA C C 13 177.5648 0.02 . 1 . . . . . 31 A CO . 51362 1 102 . 1 . 1 31 31 ALA CA C 13 52.5614 0.1 . 1 . . . . . 31 A CA . 51362 1 103 . 1 . 1 31 31 ALA CB C 13 19.2634 0.25 . 1 . . . . . 31 A CB . 51362 1 104 . 1 . 1 31 31 ALA N N 15 125.1239 0.05 . 1 . . . . . 31 A N . 51362 1 105 . 1 . 1 32 32 HIS H H 1 8.4972 0.025 . 1 . . . . . 32 H HN . 51362 1 106 . 1 . 1 32 32 HIS C C 13 174.5115 0.02 . 1 . . . . . 32 H CO . 51362 1 107 . 1 . 1 32 32 HIS CA C 13 55.4700 0.1 . 1 . . . . . 32 H CA . 51362 1 108 . 1 . 1 32 32 HIS CB C 13 29.2974 0.25 . 1 . . . . . 32 H CB . 51362 1 109 . 1 . 1 32 32 HIS N N 15 117.7153 0.05 . 1 . . . . . 32 H N . 51362 1 110 . 1 . 1 33 33 SER H H 1 8.3483 0.025 . 1 . . . . . 33 S HN . 51362 1 111 . 1 . 1 33 33 SER C C 13 173.6906 0.02 . 1 . . . . . 33 S CO . 51362 1 112 . 1 . 1 33 33 SER CA C 13 58.3227 0.1 . 1 . . . . . 33 S CA . 51362 1 113 . 1 . 1 33 33 SER CB C 13 63.8663 0.25 . 1 . . . . . 33 S CB . 51362 1 114 . 1 . 1 33 33 SER N N 15 116.8561 0.05 . 1 . . . . . 33 S N . 51362 1 115 . 1 . 1 34 34 ASN H H 1 8.6054 0.025 . 1 . . . . . 34 N HN . 51362 1 116 . 1 . 1 34 34 ASN CA C 13 51.1925 0.1 . 1 . . . . . 34 N CA . 51362 1 117 . 1 . 1 34 34 ASN CB C 13 38.8852 0.25 . 1 . . . . . 34 N CB . 51362 1 118 . 1 . 1 34 34 ASN N N 15 121.3218 0.05 . 1 . . . . . 34 N N . 51362 1 119 . 1 . 1 35 35 PRO C C 13 177.1681 0.02 . 1 . . . . . 35 P CO . 51362 1 120 . 1 . 1 35 35 PRO CA C 13 63.8663 0.1 . 1 . . . . . 35 P CA . 51362 1 121 . 1 . 1 35 35 PRO CB C 13 32.1716 0.25 . 1 . . . . . 35 P CB . 51362 1 122 . 1 . 1 36 36 MET H H 1 8.2550 0.025 . 1 . . . . . 36 M HN . 51362 1 123 . 1 . 1 36 36 MET C C 13 176.3059 0.02 . 1 . . . . . 36 M CO . 51362 1 124 . 1 . 1 36 36 MET CA C 13 55.4623 0.1 . 1 . . . . . 36 M CA . 51362 1 125 . 1 . 1 36 36 MET CB C 13 32.3206 0.25 . 1 . . . . . 36 M CB . 51362 1 126 . 1 . 1 36 36 MET N N 15 118.4228 0.05 . 1 . . . . . 36 M N . 51362 1 127 . 1 . 1 37 37 ALA H H 1 7.9813 0.025 . 1 . . . . . 37 A HN . 51362 1 128 . 1 . 1 37 37 ALA C C 13 177.2312 0.02 . 1 . . . . . 37 A CO . 51362 1 129 . 1 . 1 37 37 ALA CA C 13 52.6865 0.1 . 1 . . . . . 37 A CA . 51362 1 130 . 1 . 1 37 37 ALA CB C 13 19.3379 0.25 . 1 . . . . . 37 A CB . 51362 1 131 . 1 . 1 37 37 ALA N N 15 123.9886 0.05 . 1 . . . . . 37 A N . 51362 1 132 . 1 . 1 38 38 ASP H H 1 8.1717 0.025 . 1 . . . . . 38 D HN . 51362 1 133 . 1 . 1 38 38 ASP C C 13 176.4738 0.02 . 1 . . . . . 38 D CO . 51362 1 134 . 1 . 1 38 38 ASP CA C 13 54.2838 0.1 . 1 . . . . . 38 D CA . 51362 1 135 . 1 . 1 38 38 ASP CB C 13 41.0573 0.25 . 1 . . . . . 38 D CB . 51362 1 136 . 1 . 1 38 38 ASP N N 15 118.9099 0.05 . 1 . . . . . 38 D N . 51362 1 137 . 1 . 1 39 39 HIS H H 1 8.4831 0.025 . 1 . . . . . 39 H HN . 51362 1 138 . 1 . 1 39 39 HIS C C 13 174.8686 0.02 . 1 . . . . . 39 H CO . 51362 1 139 . 1 . 1 39 39 HIS CA C 13 55.8816 0.1 . 1 . . . . . 39 H CA . 51362 1 140 . 1 . 1 39 39 HIS CB C 13 28.7975 0.25 . 1 . . . . . 39 H CB . 51362 1 141 . 1 . 1 39 39 HIS N N 15 119.4504 0.05 . 1 . . . . . 39 H N . 51362 1 142 . 1 . 1 40 40 THR H H 1 8.2660 0.025 . 1 . . . . . 40 T HN . 51362 1 143 . 1 . 1 40 40 THR C C 13 174.5043 0.02 . 1 . . . . . 40 T CO . 51362 1 144 . 1 . 1 40 40 THR CA C 13 62.8649 0.1 . 1 . . . . . 40 T CA . 51362 1 145 . 1 . 1 40 40 THR CB C 13 69.6840 0.25 . 1 . . . . . 40 T CB . 51362 1 146 . 1 . 1 40 40 THR N N 15 114.7373 0.05 . 1 . . . . . 40 T N . 51362 1 147 . 1 . 1 41 41 LEU H H 1 8.0996 0.025 . 1 . . . . . 41 L HN . 51362 1 148 . 1 . 1 41 41 LEU C C 13 176.7538 0.02 . 1 . . . . . 41 L CO . 51362 1 149 . 1 . 1 41 41 LEU CA C 13 55.1681 0.1 . 1 . . . . . 41 L CA . 51362 1 150 . 1 . 1 41 41 LEU CB C 13 42.2032 0.25 . 1 . . . . . 41 L CB . 51362 1 151 . 1 . 1 41 41 LEU N N 15 124.1493 0.05 . 1 . . . . . 41 L N . 51362 1 152 . 1 . 1 42 42 ARG H H 1 8.1737 0.025 . 1 . . . . . 42 R HN . 51362 1 153 . 1 . 1 42 42 ARG C C 13 175.3688 0.02 . 1 . . . . . 42 R CO . 51362 1 154 . 1 . 1 42 42 ARG CA C 13 55.8997 0.1 . 1 . . . . . 42 R CA . 51362 1 155 . 1 . 1 42 42 ARG CB C 13 31.0471 0.25 . 1 . . . . . 42 R CB . 51362 1 156 . 1 . 1 42 42 ARG N N 15 121.5914 0.05 . 1 . . . . . 42 R N . 51362 1 157 . 1 . 1 43 43 TYR H H 1 8.0853 0.025 . 1 . . . . . 43 Y HN . 51362 1 158 . 1 . 1 43 43 TYR C C 13 173.6783 0.02 . 1 . . . . . 43 Y CO . 51362 1 159 . 1 . 1 43 43 TYR CA C 13 55.5027 0.1 . 1 . . . . . 43 Y CA . 51362 1 160 . 1 . 1 43 43 TYR CB C 13 38.3828 0.25 . 1 . . . . . 43 Y CB . 51362 1 161 . 1 . 1 43 43 TYR N N 15 121.0986 0.05 . 1 . . . . . 43 Y N . 51362 1 162 . 1 . 1 44 44 PRO C C 13 176.3939 0.02 . 1 . . . . . 44 P CO . 51362 1 163 . 1 . 1 45 45 VAL H H 1 8.4109 0.025 . 1 . . . . . 45 V HN . 51362 1 164 . 1 . 1 45 45 VAL C C 13 175.8800 0.02 . 1 . . . . . 45 V CO . 51362 1 165 . 1 . 1 45 45 VAL CA C 13 62.1521 0.1 . 1 . . . . . 45 V CA . 51362 1 166 . 1 . 1 45 45 VAL CB C 13 33.0936 0.25 . 1 . . . . . 45 V CB . 51362 1 167 . 1 . 1 45 45 VAL N N 15 122.9400 0.05 . 1 . . . . . 45 V N . 51362 1 168 . 1 . 1 46 46 LYS H H 1 8.4129 0.025 . 1 . . . . . 46 K HN . 51362 1 169 . 1 . 1 46 46 LYS C C 13 174.7997 0.02 . 1 . . . . . 46 K CO . 51362 1 170 . 1 . 1 46 46 LYS CA C 13 54.2042 0.1 . 1 . . . . . 46 K CA . 51362 1 171 . 1 . 1 46 46 LYS CB C 13 32.4322 0.25 . 1 . . . . . 46 K CB . 51362 1 172 . 1 . 1 46 46 LYS N N 15 125.7885 0.05 . 1 . . . . . 46 K N . 51362 1 173 . 1 . 1 47 47 PRO C C 13 177.5665 0.02 . 1 . . . . . 47 P CO . 51362 1 174 . 1 . 1 47 47 PRO CA C 13 64.1333 0.1 . 1 . . . . . 47 P CA . 51362 1 175 . 1 . 1 47 47 PRO CB C 13 32.0031 0.25 . 1 . . . . . 47 P CB . 51362 1 176 . 1 . 1 48 48 GLU H H 1 8.9296 0.025 . 1 . . . . . 48 E HN . 51362 1 177 . 1 . 1 48 48 GLU C C 13 176.7321 0.02 . 1 . . . . . 48 E CO . 51362 1 178 . 1 . 1 48 48 GLU CA C 13 57.4730 0.1 . 1 . . . . . 48 E CA . 51362 1 179 . 1 . 1 48 48 GLU CB C 13 29.4107 0.25 . 1 . . . . . 48 E CB . 51362 1 180 . 1 . 1 48 48 GLU N N 15 119.0596 0.05 . 1 . . . . . 48 E N . 51362 1 181 . 1 . 1 49 49 GLU H H 1 8.2103 0.025 . 1 . . . . . 49 E HN . 51362 1 182 . 1 . 1 49 49 GLU C C 13 176.2795 0.02 . 1 . . . . . 49 E CO . 51362 1 183 . 1 . 1 49 49 GLU CA C 13 56.3429 0.1 . 1 . . . . . 49 E CA . 51362 1 184 . 1 . 1 49 49 GLU CB C 13 30.2091 0.25 . 1 . . . . . 49 E CB . 51362 1 185 . 1 . 1 49 49 GLU N N 15 120.0885 0.05 . 1 . . . . . 49 E N . 51362 1 186 . 1 . 1 50 50 MET H H 1 7.9104 0.025 . 1 . . . . . 50 M HN . 51362 1 187 . 1 . 1 50 50 MET C C 13 175.3584 0.02 . 1 . . . . . 50 M CO . 51362 1 188 . 1 . 1 50 50 MET CA C 13 55.4877 0.1 . 1 . . . . . 50 M CA . 51362 1 189 . 1 . 1 50 50 MET CB C 13 33.1835 0.25 . 1 . . . . . 50 M CB . 51362 1 190 . 1 . 1 50 50 MET N N 15 120.3000 0.05 . 1 . . . . . 50 M N . 51362 1 191 . 1 . 1 54 54 GLU C C 13 176.5432 0.02 . 1 . . . . . 54 E CO . 51362 1 192 . 1 . 1 54 54 GLU CA C 13 56.9631 0.1 . 1 . . . . . 54 E CA . 51362 1 193 . 1 . 1 54 54 GLU CB C 13 29.9866 0.25 . 1 . . . . . 54 E CB . 51362 1 194 . 1 . 1 55 55 LEU H H 1 7.7349 0.025 . 1 . . . . . 55 L HN . 51362 1 195 . 1 . 1 55 55 LEU C C 13 176.5793 0.02 . 1 . . . . . 55 L CO . 51362 1 196 . 1 . 1 55 55 LEU CA C 13 55.5624 0.1 . 1 . . . . . 55 L CA . 51362 1 197 . 1 . 1 55 55 LEU CB C 13 42.9685 0.25 . 1 . . . . . 55 L CB . 51362 1 198 . 1 . 1 55 55 LEU N N 15 120.4053 0.05 . 1 . . . . . 55 L N . 51362 1 199 . 1 . 1 56 56 TYR H H 1 7.9147 0.025 . 1 . . . . . 56 Y HN . 51362 1 200 . 1 . 1 56 56 TYR C C 13 173.6228 0.02 . 1 . . . . . 56 Y CO . 51362 1 201 . 1 . 1 56 56 TYR CA C 13 55.4022 0.1 . 1 . . . . . 56 Y CA . 51362 1 202 . 1 . 1 56 56 TYR CB C 13 38.3375 0.25 . 1 . . . . . 56 Y CB . 51362 1 203 . 1 . 1 56 56 TYR N N 15 118.7140 0.05 . 1 . . . . . 56 Y N . 51362 1 204 . 1 . 1 59 59 PHE H H 1 7.9634 0.025 . 1 . . . . . 59 F HN . 51362 1 205 . 1 . 1 59 59 PHE C C 13 175.0789 0.02 . 1 . . . . . 59 F CO . 51362 1 206 . 1 . 1 59 59 PHE CA C 13 57.9163 0.1 . 1 . . . . . 59 F CA . 51362 1 207 . 1 . 1 59 59 PHE CB C 13 39.7866 0.25 . 1 . . . . . 59 F CB . 51362 1 208 . 1 . 1 59 59 PHE N N 15 119.5794 0.05 . 1 . . . . . 59 F N . 51362 1 209 . 1 . 1 60 60 PHE H H 1 7.9412 0.025 . 1 . . . . . 60 F HN . 51362 1 210 . 1 . 1 60 60 PHE C C 13 174.4556 0.02 . 1 . . . . . 60 F CO . 51362 1 211 . 1 . 1 60 60 PHE CA C 13 57.3272 0.1 . 1 . . . . . 60 F CA . 51362 1 212 . 1 . 1 60 60 PHE CB C 13 40.1235 0.25 . 1 . . . . . 60 F CB . 51362 1 213 . 1 . 1 60 60 PHE N N 15 120.4957 0.05 . 1 . . . . . 60 F N . 51362 1 214 . 1 . 1 61 61 ALA H H 1 8.0930 0.025 . 1 . . . . . 61 A HN . 51362 1 215 . 1 . 1 61 61 ALA C C 13 174.9590 0.02 . 1 . . . . . 61 A CO . 51362 1 216 . 1 . 1 61 61 ALA CA C 13 50.5647 0.1 . 1 . . . . . 61 A CA . 51362 1 217 . 1 . 1 61 61 ALA CB C 13 18.3349 0.25 . 1 . . . . . 61 A CB . 51362 1 218 . 1 . 1 61 61 ALA N N 15 126.6435 0.05 . 1 . . . . . 61 A N . 51362 1 219 . 1 . 1 62 62 PRO C C 13 177.0622 0.02 . 1 . . . . . 62 P CO . 51362 1 220 . 1 . 1 62 62 PRO CA C 13 63.0672 0.1 . 1 . . . . . 62 P CA . 51362 1 221 . 1 . 1 63 63 LEU H H 1 8.4089 0.025 . 1 . . . . . 63 L HN . 51362 1 222 . 1 . 1 63 63 LEU C C 13 177.8923 0.02 . 1 . . . . . 63 L CO . 51362 1 223 . 1 . 1 63 63 LEU CA C 13 55.4146 0.1 . 1 . . . . . 63 L CA . 51362 1 224 . 1 . 1 63 63 LEU CB C 13 42.1786 0.25 . 1 . . . . . 63 L CB . 51362 1 225 . 1 . 1 63 63 LEU N N 15 121.8619 0.05 . 1 . . . . . 63 L N . 51362 1 226 . 1 . 1 64 64 THR H H 1 8.0981 0.025 . 1 . . . . . 64 T HN . 51362 1 227 . 1 . 1 64 64 THR C C 13 174.5936 0.02 . 1 . . . . . 64 T CO . 51362 1 228 . 1 . 1 64 64 THR CA C 13 61.8142 0.1 . 1 . . . . . 64 T CA . 51362 1 229 . 1 . 1 64 64 THR CB C 13 69.9203 0.25 . 1 . . . . . 64 T CB . 51362 1 230 . 1 . 1 64 64 THR N N 15 114.3080 0.05 . 1 . . . . . 64 T N . 51362 1 231 . 1 . 1 65 65 GLN H H 1 8.4359 0.025 . 1 . . . . . 65 Q HN . 51362 1 232 . 1 . 1 65 65 GLN C C 13 175.7065 0.02 . 1 . . . . . 65 Q CO . 51362 1 233 . 1 . 1 65 65 GLN CA C 13 55.9728 0.1 . 1 . . . . . 65 Q CA . 51362 1 234 . 1 . 1 65 65 GLN CB C 13 29.4918 0.25 . 1 . . . . . 65 Q CB . 51362 1 235 . 1 . 1 65 65 GLN N N 15 122.2699 0.05 . 1 . . . . . 65 Q N . 51362 1 236 . 1 . 1 66 66 ASN H H 1 8.5310 0.025 . 1 . . . . . 66 N HN . 51362 1 237 . 1 . 1 66 66 ASN C C 13 175.1801 0.02 . 1 . . . . . 66 N CO . 51362 1 238 . 1 . 1 66 66 ASN CA C 13 53.4507 0.1 . 1 . . . . . 66 N CA . 51362 1 239 . 1 . 1 66 66 ASN CB C 13 38.8002 0.25 . 1 . . . . . 66 N CB . 51362 1 240 . 1 . 1 66 66 ASN N N 15 119.9558 0.05 . 1 . . . . . 66 N N . 51362 1 241 . 1 . 1 67 67 GLN H H 1 8.4054 0.025 . 1 . . . . . 67 Q HN . 51362 1 242 . 1 . 1 67 67 GLN C C 13 175.9098 0.02 . 1 . . . . . 67 Q CO . 51362 1 243 . 1 . 1 67 67 GLN CA C 13 55.8996 0.1 . 1 . . . . . 67 Q CA . 51362 1 244 . 1 . 1 67 67 GLN CB C 13 29.5039 0.25 . 1 . . . . . 67 Q CB . 51362 1 245 . 1 . 1 67 67 GLN N N 15 120.8570 0.05 . 1 . . . . . 67 Q N . 51362 1 246 . 1 . 1 68 68 SER H H 1 8.3811 0.025 . 1 . . . . . 68 S HN . 51362 1 247 . 1 . 1 68 68 SER C C 13 174.3989 0.02 . 1 . . . . . 68 S CO . 51362 1 248 . 1 . 1 68 68 SER CA C 13 58.4302 0.1 . 1 . . . . . 68 S CA . 51362 1 249 . 1 . 1 68 68 SER CB C 13 63.7743 0.25 . 1 . . . . . 68 S CB . 51362 1 250 . 1 . 1 68 68 SER N N 15 116.9541 0.05 . 1 . . . . . 68 S N . 51362 1 251 . 1 . 1 69 69 HIS H H 1 8.5847 0.025 . 1 . . . . . 69 H HN . 51362 1 252 . 1 . 1 69 69 HIS C C 13 173.9855 0.02 . 1 . . . . . 69 H CO . 51362 1 253 . 1 . 1 69 69 HIS CA C 13 55.3107 0.1 . 1 . . . . . 69 H CA . 51362 1 254 . 1 . 1 69 69 HIS CB C 13 29.1672 0.25 . 1 . . . . . 69 H CB . 51362 1 255 . 1 . 1 69 69 HIS N N 15 120.6463 0.05 . 1 . . . . . 69 H N . 51362 1 256 . 1 . 1 70 70 ASP H H 1 8.3775 0.025 . 1 . . . . . 70 D HN . 51362 1 257 . 1 . 1 70 70 ASP C C 13 175.3843 0.02 . 1 . . . . . 70 D CO . 51362 1 258 . 1 . 1 70 70 ASP CA C 13 54.1778 0.1 . 1 . . . . . 70 D CA . 51362 1 259 . 1 . 1 70 70 ASP CB C 13 41.2696 0.25 . 1 . . . . . 70 D CB . 51362 1 260 . 1 . 1 70 70 ASP N N 15 121.6154 0.05 . 1 . . . . . 70 D N . 51362 1 261 . 1 . 1 71 71 ASP H H 1 8.4898 0.025 . 1 . . . . . 71 D HN . 51362 1 262 . 1 . 1 71 71 ASP C C 13 174.9563 0.02 . 1 . . . . . 71 D CO . 51362 1 263 . 1 . 1 71 71 ASP CA C 13 52.2732 0.1 . 1 . . . . . 71 D CA . 51362 1 264 . 1 . 1 71 71 ASP CB C 13 41.3662 0.25 . 1 . . . . . 71 D CB . 51362 1 265 . 1 . 1 71 71 ASP N N 15 122.9032 0.05 . 1 . . . . . 71 D N . 51362 1 266 . 1 . 1 72 72 PRO C C 13 177.5913 0.02 . 1 . . . . . 72 P CO . 51362 1 267 . 1 . 1 72 72 PRO CA C 13 63.7899 0.1 . 1 . . . . . 72 P CA . 51362 1 268 . 1 . 1 72 72 PRO CB C 13 32.2090 0.25 . 1 . . . . . 72 P CB . 51362 1 269 . 1 . 1 73 73 LYS H H 1 8.5182 0.025 . 1 . . . . . 73 K HN . 51362 1 270 . 1 . 1 73 73 LYS C C 13 176.8110 0.02 . 1 . . . . . 73 K CO . 51362 1 271 . 1 . 1 73 73 LYS CA C 13 57.0156 0.1 . 1 . . . . . 73 K CA . 51362 1 272 . 1 . 1 73 73 LYS CB C 13 32.3755 0.25 . 1 . . . . . 73 K CB . 51362 1 273 . 1 . 1 73 73 LYS N N 15 120.0306 0.05 . 1 . . . . . 73 K N . 51362 1 274 . 1 . 1 74 74 ASP H H 1 8.1184 0.025 . 1 . . . . . 74 D HN . 51362 1 275 . 1 . 1 74 74 ASP C C 13 176.2386 0.02 . 1 . . . . . 74 D CO . 51362 1 276 . 1 . 1 74 74 ASP CA C 13 54.4385 0.1 . 1 . . . . . 74 D CA . 51362 1 277 . 1 . 1 74 74 ASP CB C 13 41.1279 0.25 . 1 . . . . . 74 D CB . 51362 1 278 . 1 . 1 74 74 ASP N N 15 119.9776 0.05 . 1 . . . . . 74 D N . 51362 1 279 . 1 . 1 75 75 LYS H H 1 8.0989 0.025 . 1 . . . . . 75 K HN . 51362 1 280 . 1 . 1 75 75 LYS C C 13 176.7272 0.02 . 1 . . . . . 75 K CO . 51362 1 281 . 1 . 1 75 75 LYS CA C 13 56.5294 0.1 . 1 . . . . . 75 K CA . 51362 1 282 . 1 . 1 75 75 LYS CB C 13 32.7203 0.25 . 1 . . . . . 75 K CB . 51362 1 283 . 1 . 1 75 75 LYS N N 15 121.6676 0.05 . 1 . . . . . 75 K N . 51362 1 284 . 1 . 1 76 76 LYS H H 1 8.3289 0.025 . 1 . . . . . 76 K HN . 51362 1 285 . 1 . 1 76 76 LYS C C 13 176.7188 0.02 . 1 . . . . . 76 K CO . 51362 1 286 . 1 . 1 76 76 LYS CA C 13 56.5004 0.1 . 1 . . . . . 76 K CA . 51362 1 287 . 1 . 1 76 76 LYS CB C 13 32.7875 0.25 . 1 . . . . . 76 K CB . 51362 1 288 . 1 . 1 76 76 LYS N N 15 122.1918 0.05 . 1 . . . . . 76 K N . 51362 1 289 . 1 . 1 77 77 GLU H H 1 8.4001 0.025 . 1 . . . . . 77 E HN . 51362 1 290 . 1 . 1 77 77 GLU C C 13 176.3794 0.02 . 1 . . . . . 77 E CO . 51362 1 291 . 1 . 1 77 77 GLU CA C 13 56.5361 0.1 . 1 . . . . . 77 E CA . 51362 1 292 . 1 . 1 77 77 GLU CB C 13 30.2598 0.25 . 1 . . . . . 77 E CB . 51362 1 293 . 1 . 1 77 77 GLU N N 15 121.8288 0.05 . 1 . . . . . 77 E N . 51362 1 294 . 1 . 1 78 78 LYS H H 1 8.4120 0.025 . 1 . . . . . 78 K HN . 51362 1 295 . 1 . 1 78 78 LYS C C 13 176.3983 0.02 . 1 . . . . . 78 K CO . 51362 1 296 . 1 . 1 78 78 LYS CA C 13 56.2961 0.1 . 1 . . . . . 78 K CA . 51362 1 297 . 1 . 1 78 78 LYS CB C 13 32.9519 0.25 . 1 . . . . . 78 K CB . 51362 1 298 . 1 . 1 78 78 LYS N N 15 123.2299 0.05 . 1 . . . . . 78 K N . 51362 1 299 . 1 . 1 79 79 ARG H H 1 8.4192 0.025 . 1 . . . . . 79 R HN . 51362 1 300 . 1 . 1 79 79 ARG C C 13 175.8494 0.02 . 1 . . . . . 79 R CO . 51362 1 301 . 1 . 1 79 79 ARG CA C 13 55.9705 0.1 . 1 . . . . . 79 R CA . 51362 1 302 . 1 . 1 79 79 ARG CB C 13 31.0726 0.25 . 1 . . . . . 79 R CB . 51362 1 303 . 1 . 1 79 79 ARG N N 15 123.2179 0.05 . 1 . . . . . 79 R N . 51362 1 304 . 1 . 1 80 80 ALA H H 1 8.4523 0.025 . 1 . . . . . 80 A HN . 51362 1 305 . 1 . 1 80 80 ALA C C 13 176.7381 0.02 . 1 . . . . . 80 A CO . 51362 1 306 . 1 . 1 80 80 ALA CA C 13 52.5581 0.1 . 1 . . . . . 80 A CA . 51362 1 307 . 1 . 1 80 80 ALA CB C 13 19.2164 0.25 . 1 . . . . . 80 A CB . 51362 1 308 . 1 . 1 80 80 ALA N N 15 126.4898 0.05 . 1 . . . . . 80 A N . 51362 1 309 . 1 . 1 81 81 GLN H H 1 7.9941 0.025 . 1 . . . . . 81 Q HN . 51362 1 310 . 1 . 1 81 81 GLN C C 13 180.5829 0.02 . 1 . . . . . 81 Q CO . 51362 1 311 . 1 . 1 81 81 GLN CA C 13 57.3582 0.1 . 1 . . . . . 81 Q CA . 51362 1 312 . 1 . 1 81 81 GLN CB C 13 30.5761 0.25 . 1 . . . . . 81 Q CB . 51362 1 313 . 1 . 1 81 81 GLN N N 15 124.6989 0.05 . 1 . . . . . 81 Q N . 51362 1 stop_ save_