data_51164 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51164 _Entry.Title ; Assignment of tRNAIle from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-01 _Entry.Accession_date 2021-11-01 _Entry.Last_release_date 2021-11-01 _Entry.Original_release_date 2021-11-01 _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 Vanessa 'de Jesus' . . . 0000-0002-7247-1755 51164 2 Thomas Biedenbander . . . 0000-0001-6136-4519 51164 3 Jennifer Vogele . . . . 51164 4 Jens Wohnert . . . . 51164 5 Boris Furtig . . . 0000-0001-6443-7656 51164 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute for Organic Chemistry and Chemical Biology, Center for Biomolecular Magnetic Resonance (BMRZ)' . 51164 2 . 'Johann Wolfgang Goethe-Universitat, Frankfurt am Main, 60438, Germany' . 51164 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51164 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 51164 '15N chemical shifts' 74 51164 '1H chemical shifts' 61 51164 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 . . 2022-05-20 2021-11-01 update BMRB 'update entry citation' 51164 1 . . 2022-01-23 2021-11-01 original author 'original release' 51164 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51164 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35275364 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR assignment of non-modified tRNA Ile from Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 165 _Citation.Page_last 170 _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 Vanessa 'de Jesus' . . . . 51164 1 2 Thomas Biedenbander . . . . 51164 1 3 Jennifer Vogele . . . . 51164 1 4 Jens Wohnert . . . . 51164 1 5 Boris Furtig . . . . 51164 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'E. coli' 51164 1 NMR 51164 1 tRNA 51164 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51164 _Assembly.ID 1 _Assembly.Name tRNAIle _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 tRNAIle 1 $entity_1 . . yes non-modified no no . . . 51164 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51164 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGGCUUGUAGCUCAGGUGGU UAGAGCGCACCCCUGAUAAG GGUGAGGUCGGUGGUUCAAG UCCACUCAGGCCUACCA ; _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 77 _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 Translation 51164 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 . A . 51164 1 2 . G . 51164 1 3 . G . 51164 1 4 . C . 51164 1 5 . U . 51164 1 6 . U . 51164 1 7 . G . 51164 1 8 . U . 51164 1 9 . A . 51164 1 10 . G . 51164 1 11 . C . 51164 1 12 . U . 51164 1 13 . C . 51164 1 14 . A . 51164 1 15 . G . 51164 1 16 . G . 51164 1 17 . U . 51164 1 18 . G . 51164 1 19 . G . 51164 1 20 . U . 51164 1 21 . U . 51164 1 22 . A . 51164 1 23 . G . 51164 1 24 . A . 51164 1 25 . G . 51164 1 26 . C . 51164 1 27 . G . 51164 1 28 . C . 51164 1 29 . A . 51164 1 30 . C . 51164 1 31 . C . 51164 1 32 . C . 51164 1 33 . C . 51164 1 34 . U . 51164 1 35 . G . 51164 1 36 . A . 51164 1 37 . U . 51164 1 38 . A . 51164 1 39 . A . 51164 1 40 . G . 51164 1 41 . G . 51164 1 42 . G . 51164 1 43 . U . 51164 1 44 . G . 51164 1 45 . A . 51164 1 46 . G . 51164 1 47 . G . 51164 1 48 . U . 51164 1 49 . C . 51164 1 50 . G . 51164 1 51 . G . 51164 1 52 . U . 51164 1 53 . G . 51164 1 54 . G . 51164 1 55 . U . 51164 1 56 . U . 51164 1 57 . C . 51164 1 58 . A . 51164 1 59 . A . 51164 1 60 . G . 51164 1 61 . U . 51164 1 62 . C . 51164 1 63 . C . 51164 1 64 . A . 51164 1 65 . C . 51164 1 66 . U . 51164 1 67 . C . 51164 1 68 . A . 51164 1 69 . G . 51164 1 70 . G . 51164 1 71 . C . 51164 1 72 . C . 51164 1 73 . U . 51164 1 74 . A . 51164 1 75 . C . 51164 1 76 . C . 51164 1 77 . A . 51164 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 . A 1 1 51164 1 . G 2 2 51164 1 . G 3 3 51164 1 . C 4 4 51164 1 . U 5 5 51164 1 . U 6 6 51164 1 . G 7 7 51164 1 . U 8 8 51164 1 . A 9 9 51164 1 . G 10 10 51164 1 . C 11 11 51164 1 . U 12 12 51164 1 . C 13 13 51164 1 . A 14 14 51164 1 . G 15 15 51164 1 . G 16 16 51164 1 . U 17 17 51164 1 . G 18 18 51164 1 . G 19 19 51164 1 . U 20 20 51164 1 . U 21 21 51164 1 . A 22 22 51164 1 . G 23 23 51164 1 . A 24 24 51164 1 . G 25 25 51164 1 . C 26 26 51164 1 . G 27 27 51164 1 . C 28 28 51164 1 . A 29 29 51164 1 . C 30 30 51164 1 . C 31 31 51164 1 . C 32 32 51164 1 . C 33 33 51164 1 . U 34 34 51164 1 . G 35 35 51164 1 . A 36 36 51164 1 . U 37 37 51164 1 . A 38 38 51164 1 . A 39 39 51164 1 . G 40 40 51164 1 . G 41 41 51164 1 . G 42 42 51164 1 . U 43 43 51164 1 . G 44 44 51164 1 . A 45 45 51164 1 . G 46 46 51164 1 . G 47 47 51164 1 . U 48 48 51164 1 . C 49 49 51164 1 . G 50 50 51164 1 . G 51 51 51164 1 . U 52 52 51164 1 . G 53 53 51164 1 . G 54 54 51164 1 . U 55 55 51164 1 . U 56 56 51164 1 . C 57 57 51164 1 . A 58 58 51164 1 . A 59 59 51164 1 . G 60 60 51164 1 . U 61 61 51164 1 . C 62 62 51164 1 . C 63 63 51164 1 . A 64 64 51164 1 . C 65 65 51164 1 . U 66 66 51164 1 . C 67 67 51164 1 . A 68 68 51164 1 . G 69 69 51164 1 . G 70 70 51164 1 . C 71 71 51164 1 . C 72 72 51164 1 . U 73 73 51164 1 . A 74 74 51164 1 . C 75 75 51164 1 . C 76 76 51164 1 . A 77 77 51164 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 51164 _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 . . 'in vitro transcription' . . . . . . . . . . . . . . . . . . . . . . 51164 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 51164 _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 . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . 'in vitro transcription' 51164 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51164 _Sample.ID 1 _Sample.Name tRNAIle _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 tRNAIle '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 800 . . mM . . . . 51164 1 2 D2O [U-2H] . . . . . . 7 . . % . . . . 51164 1 3 DSS 'natural abundance' . . . . . . 250 . . mM . . . . 51164 1 4 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 51164 1 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51164 1 6 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51164 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 51164 _Sample_condition_list.ID 1 _Sample_condition_list.Name tRNAIle_298 _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' 230 . mM 51164 1 pH 6.2 . pH 51164 1 pressure 1 . atm 51164 1 temperature 298 . K 51164 1 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 51164 _Sample_condition_list.ID 2 _Sample_condition_list.Name tRNAIle_283 _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' 230 . mM 51164 2 pH 6.2 . pH 51164 2 pressure 1 . atm 51164 2 temperature 283 . K 51164 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51164 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.47 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51164 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51164 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51164 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51164 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600er Basement' _NMR_spectrometer.Details '5 mm TCI Prodigy 1H [13C,15N] Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51164 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details '5 mm QCI cryo 1H [13C,15N,31P] Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51164 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 800WW _NMR_spectrometer.Details '5 mm TXO cryo 13C [1H,15N] Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 51164 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 800HD _NMR_spectrometer.Details '5 mm TCI cryo 1H [13C,15N] Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 51164 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details '5 mm TCI cryo 1H [13C,15N] Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_6 _NMR_spectrometer.Entry_ID 51164 _NMR_spectrometer.ID 6 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details '5 mm TCI cryo 1H [13C,15N] Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 51164 _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 HNN-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51164 1 2 '2D 1H,15N BEST-TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51164 1 3 '2D 1H,1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 6 $NMR_spectrometer_6 . . . . . . . . . . . . . . . . . 51164 1 4 '2D 1H,1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51164 1 5 '2D 1H,15N CPMG NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51164 1 6 '2D 1H,15N 2J SOFAST HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 51164 1 7 '13C-detected 2D (H)CN-HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51164 1 8 '2D 1H-15N HSQC NH2 only' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51164 1 9 '2D 1H,1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 51164 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 51164 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 51164 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51164 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 51164 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 51164 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tRNAIle_STAR _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 HNN-COSY' . . . 51164 1 2 '2D 1H,15N BEST-TROSY' . . . 51164 1 3 '2D 1H,1H NOESY' . . . 51164 1 4 '2D 1H,1H NOESY' . . . 51164 1 5 '2D 1H,15N CPMG NOESY' . . . 51164 1 6 '2D 1H,15N 2J SOFAST HMQC' . . . 51164 1 7 '13C-detected 2D (H)CN-HSQC' . . . 51164 1 8 '2D 1H-15N HSQC NH2 only' . . . 51164 1 9 '2D 1H,1H NOESY' . . . 51164 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 . . 51164 1 2 $software_2 . . 51164 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 2 2 G H1 H 1 12.65 . . 1 . . . . . 2 G H1 . 51164 1 2 . 1 . 1 2 2 G N1 N 15 148.00 . . 1 . . . . . 2 G N1 . 51164 1 3 . 1 . 1 3 3 G H1 H 1 13.21 . . 1 . . . . . 3 G H1 . 51164 1 4 . 1 . 1 3 3 G N1 N 15 149.22 . . 1 . . . . . 3 G N1 . 51164 1 5 . 1 . 1 4 4 C H41 H 1 8.463 . . 2 . . . . . 4 C H41 . 51164 1 6 . 1 . 1 4 4 C H42 H 1 6.788 . . 2 . . . . . 4 C H42 . 51164 1 7 . 1 . 1 5 5 U H3 H 1 11.80 . . 1 . . . . . 5 U H3 . 51164 1 8 . 1 . 1 5 5 U N3 N 15 158.96 . . 1 . . . . . 5 U N3 . 51164 1 9 . 1 . 1 6 6 U H3 H 1 14.02 . . 1 . . . . . 6 U H3 . 51164 1 10 . 1 . 1 6 6 U N3 N 15 163.28 . . 1 . . . . . 6 U N3 . 51164 1 11 . 1 . 1 7 7 G H1 H 1 11.76 . . 1 . . . . . 7 G H1 . 51164 1 12 . 1 . 1 7 7 G C2 C 13 151.722 . . 1 . . . . . 7 G C2 . 51164 1 13 . 1 . 1 7 7 G N1 N 15 147.82 . . 1 . . . . . 7 G N1 . 51164 1 14 . 1 . 1 7 7 G N2 N 15 73.31 . . 1 . . . . . 7 G N2 . 51164 1 15 . 1 . 1 8 8 U H3 H 1 14.27 . . 1 . . . . . 8 U H3 . 51164 1 16 . 1 . 1 8 8 U N3 N 15 164.24 . . 1 . . . . . 8 U N3 . 51164 1 17 . 1 . 1 10 10 G H1 H 1 12.73 . . 1 . . . . . 10 G H1 . 51164 1 18 . 1 . 1 10 10 G C2 C 13 153.582 . . 1 . . . . . 10 G C2 . 51164 1 19 . 1 . 1 10 10 G N1 N 15 149.62 . . 1 . . . . . 10 G N1 . 51164 1 20 . 1 . 1 10 10 G N2 N 15 75.50 . . 1 . . . . . 10 G N2 . 51164 1 21 . 1 . 1 11 11 C H41 H 1 8.797 . . 2 . . . . . 11 C H41 . 51164 1 22 . 1 . 1 11 11 C H42 H 1 6.626 . . 2 . . . . . 11 C H42 . 51164 1 23 . 1 . 1 11 11 C N3 N 15 197.35 . . 1 . . . . . 11 C N3 . 51164 1 24 . 1 . 1 11 11 C N4 N 15 98.68 . . 1 . . . . . 11 C N4 . 51164 1 25 . 1 . 1 12 12 U H3 H 1 13.80 . . 1 . . . . . 12 U H3 . 51164 1 26 . 1 . 1 12 12 U N3 N 15 160.98 . . 1 . . . . . 12 U N3 . 51164 1 27 . 1 . 1 13 13 C H41 H 1 8.883 . . 2 . . . . . 13 C H41 . 51164 1 28 . 1 . 1 13 13 C H42 H 1 6.199 . . 2 . . . . . 13 C H42 . 51164 1 29 . 1 . 1 13 13 C N3 N 15 200.03 . . 1 . . . . . 13 C N3 . 51164 1 30 . 1 . 1 13 13 C N4 N 15 92.38 . . 1 . . . . . 13 C N4 . 51164 1 31 . 1 . 1 14 14 A N7 N 15 227.50 . . 1 . . . . . 14 A N7 . 51164 1 32 . 1 . 1 15 15 G H1 H 1 12.25 . . 1 . . . . . 15 G H1 . 51164 1 33 . 1 . 1 15 15 G N1 N 15 147.69 . . 1 . . . . . 15 G N1 . 51164 1 34 . 1 . 1 23 23 G H1 H 1 12.85 . . 1 . . . . . 23 G H1 . 51164 1 35 . 1 . 1 23 23 G N1 N 15 148.33 . . 1 . . . . . 23 G N1 . 51164 1 36 . 1 . 1 24 24 A H2 H 1 7.453 . . 1 . . . . . 24 A H2 . 51164 1 37 . 1 . 1 24 24 A H61 H 1 9.167 . . 2 . . . . . 24 A H61 . 51164 1 38 . 1 . 1 24 24 A H62 H 1 8.712 . . 2 . . . . . 24 A H62 . 51164 1 39 . 1 . 1 24 24 A C2 C 13 150.969 . . 1 . . . . . 24 A C2 . 51164 1 40 . 1 . 1 24 24 A N1 N 15 220.13 . . 1 . . . . . 24 A N1 . 51164 1 41 . 1 . 1 24 24 A N3 N 15 212.546 . . 1 . . . . . 24 A N3 . 51164 1 42 . 1 . 1 24 24 A N6 N 15 89.77 . . 1 . . . . . 24 A N6 . 51164 1 43 . 1 . 1 25 25 G H1 H 1 13.70 . . 1 . . . . . 25 G H1 . 51164 1 44 . 1 . 1 25 25 G N1 N 15 148.73 . . 1 . . . . . 25 G N1 . 51164 1 45 . 1 . 1 26 26 C H41 H 1 7.881 . . 2 . . . . . 26 C H41 . 51164 1 46 . 1 . 1 26 26 C H42 H 1 6.059 . . 2 . . . . . 26 C H42 . 51164 1 47 . 1 . 1 26 26 C N3 N 15 195.23 . . 1 . . . . . 26 C N3 . 51164 1 48 . 1 . 1 26 26 C N4 N 15 101.35 . . 1 . . . . . 26 C N4 . 51164 1 49 . 1 . 1 27 27 G H1 H 1 12.72 . . 1 . . . . . 27 G H1 . 51164 1 50 . 1 . 1 27 27 G N1 N 15 150.43 . . 1 . . . . . 27 G N1 . 51164 1 51 . 1 . 1 28 28 C H41 H 1 7.943 . . 2 . . . . . 28 C H41 . 51164 1 52 . 1 . 1 28 28 C H42 H 1 6.574 . . 2 . . . . . 28 C H42 . 51164 1 53 . 1 . 1 28 28 C N3 N 15 197.78 . . 1 . . . . . 28 C N3 . 51164 1 54 . 1 . 1 28 28 C N4 N 15 98.84 . . 1 . . . . . 28 C N4 . 51164 1 55 . 1 . 1 29 29 A C2 C 13 150.804 . . 1 . . . . . 29 A C2 . 51164 1 56 . 1 . 1 29 29 A N1 N 15 220.34 . . 1 . . . . . 29 A N1 . 51164 1 57 . 1 . 1 29 29 A N3 N 15 212.734 . . 1 . . . . . 29 A N3 . 51164 1 58 . 1 . 1 29 29 A N6 N 15 83.96 . . 1 . . . . . 29 A N6 . 51164 1 59 . 1 . 1 30 30 C H41 H 1 8.208 . . 2 . . . . . 30 C H41 . 51164 1 60 . 1 . 1 30 30 C H42 H 1 6.693 . . 2 . . . . . 30 C H42 . 51164 1 61 . 1 . 1 30 30 C N3 N 15 197.66 . . 1 . . . . . 30 C N3 . 51164 1 62 . 1 . 1 30 30 C N4 N 15 99.44 . . 1 . . . . . 30 C N4 . 51164 1 63 . 1 . 1 31 31 C H41 H 1 8.326 . . 2 . . . . . 31 C H41 . 51164 1 64 . 1 . 1 31 31 C H42 H 1 6.689 . . 2 . . . . . 31 C H42 . 51164 1 65 . 1 . 1 31 31 C N3 N 15 197.03 . . 1 . . . . . 31 C N3 . 51164 1 66 . 1 . 1 31 31 C N4 N 15 98.76 . . 1 . . . . . 31 C N4 . 51164 1 67 . 1 . 1 32 32 C H41 H 1 8.1 . . 2 . . . . . 32 C H41 . 51164 1 68 . 1 . 1 32 32 C H42 H 1 6.911 . . 2 . . . . . 32 C H42 . 51164 1 69 . 1 . 1 32 32 C N3 N 15 196.55 . . 1 . . . . . 32 C N3 . 51164 1 70 . 1 . 1 32 32 C N4 N 15 98.35 . . 1 . . . . . 32 C N4 . 51164 1 71 . 1 . 1 40 40 G H1 H 1 12.45 . . 1 . . . . . 40 G H1 . 51164 1 72 . 1 . 1 40 40 G N1 N 15 148.53 . . 1 . . . . . 40 G N1 . 51164 1 73 . 1 . 1 41 41 G H1 H 1 12.61 . . 1 . . . . . 41 G H1 . 51164 1 74 . 1 . 1 41 41 G C2 C 13 154.165 . . 1 . . . . . 41 G C2 . 51164 1 75 . 1 . 1 41 41 G N1 N 15 148.29 . . 1 . . . . . 41 G N1 . 51164 1 76 . 1 . 1 41 41 G N2 N 15 75.46 . . 1 . . . . . 41 G N2 . 51164 1 77 . 1 . 1 42 42 G H1 H 1 12.98 . . 1 . . . . . 42 G H1 . 51164 1 78 . 1 . 1 43 43 U H3 H 1 13.73 . . 1 . . . . . 43 U H3 . 51164 1 79 . 1 . 1 43 43 U N3 N 15 163.09 . . 1 . . . . . 43 U N3 . 51164 1 80 . 1 . 1 44 44 G H1 H 1 11.91 . . 1 . . . . . 44 G H1 . 51164 1 81 . 1 . 1 44 44 G N1 N 15 147.54 . . 1 . . . . . 44 G N1 . 51164 1 82 . 1 . 1 44 44 G N2 N 15 74.22 . . 1 . . . . . 44 G N2 . 51164 1 83 . 1 . 1 46 46 G H1 H 1 10.21 . . 1 . . . . . 46 G H1 . 51164 1 84 . 1 . 1 46 46 G N1 N 15 146.50 . . 1 . . . . . 46 G N1 . 51164 1 85 . 1 . 1 50 50 G H1 H 1 10.83 . . 1 . . . . . 50 G H1 . 51164 1 86 . 1 . 1 50 50 G C2 C 13 153.333 . . 1 . . . . . 50 G C2 . 51164 1 87 . 1 . 1 50 50 G N1 N 15 143.96 . . 1 . . . . . 50 G N1 . 51164 1 88 . 1 . 1 50 50 G N2 N 15 73.29 . . 1 . . . . . 50 G N2 . 51164 1 89 . 1 . 1 51 51 G H1 H 1 13.18 . . 1 . . . . . 51 G H1 . 51164 1 90 . 1 . 1 51 51 G C2 C 13 154.406 . . 1 . . . . . 51 G C2 . 51164 1 91 . 1 . 1 51 51 G N1 N 15 149.01 . . 1 . . . . . 51 G N1 . 51164 1 92 . 1 . 1 51 51 G N2 N 15 77.02 . . 1 . . . . . 51 G N2 . 51164 1 93 . 1 . 1 52 52 U H3 H 1 13.37 . . 1 . . . . . 52 U H3 . 51164 1 94 . 1 . 1 52 52 U N3 N 15 162.22 . . 1 . . . . . 52 U N3 . 51164 1 95 . 1 . 1 53 53 G H1 H 1 12.10 . . 1 . . . . . 53 G H1 . 51164 1 96 . 1 . 1 53 53 G C2 C 13 153.825 . . 1 . . . . . 53 G C2 . 51164 1 97 . 1 . 1 53 53 G N1 N 15 147.51 . . 1 . . . . . 53 G N1 . 51164 1 98 . 1 . 1 53 53 G N2 N 15 75.94 . . 1 . . . . . 53 G N2 . 51164 1 99 . 1 . 1 54 54 G H1 H 1 12.90 . . 1 . . . . . 54 G H1 . 51164 1 100 . 1 . 1 54 54 G N1 N 15 148.51 . . 1 . . . . . 54 G N1 . 51164 1 101 . 1 . 1 55 55 U H3 H 1 13.57 . . 1 . . . . . 55 U H3 . 51164 1 102 . 1 . 1 55 55 U N3 N 15 161.49 . . 1 . . . . . 55 U N3 . 51164 1 103 . 1 . 1 56 56 U H3 H 1 11.62 . . 1 . . . . . 56 U H3 . 51164 1 104 . 1 . 1 56 56 U N3 N 15 160.83 . . 1 . . . . . 56 U N3 . 51164 1 105 . 1 . 1 59 59 A N7 N 15 229.40 . . 1 . . . . . 59 A N7 . 51164 1 106 . 1 . 1 62 62 C H41 H 1 7.841 . . 2 . . . . . 62 C H41 . 51164 1 107 . 1 . 1 62 62 C H42 H 1 5.985 . . 2 . . . . . 62 C H42 . 51164 1 108 . 1 . 1 62 62 C N3 N 15 197.50 . . 1 . . . . . 62 C N3 . 51164 1 109 . 1 . 1 62 62 C N4 N 15 95.08 . . 1 . . . . . 62 C N4 . 51164 1 110 . 1 . 1 63 63 C H41 H 1 8.211 . . 2 . . . . . 63 C H41 . 51164 1 111 . 1 . 1 63 63 C H42 H 1 7.029 . . 2 . . . . . 63 C H42 . 51164 1 112 . 1 . 1 63 63 C N3 N 15 195.33 . . 1 . . . . . 63 C N3 . 51164 1 113 . 1 . 1 63 63 C N4 N 15 97.89 . . 1 . . . . . 63 C N4 . 51164 1 114 . 1 . 1 64 64 A H2 H 1 7.456 . . 1 . . . . . 64 A H2 . 51164 1 115 . 1 . 1 64 64 A C2 C 13 150.904 . . 1 . . . . . 64 A C2 . 51164 1 116 . 1 . 1 64 64 A N1 N 15 220.71 . . 1 . . . . . 64 A N1 . 51164 1 117 . 1 . 1 64 64 A N3 N 15 208.623 . . 1 . . . . . 64 A N3 . 51164 1 118 . 1 . 1 64 64 A N6 N 15 84.76 . . 1 . . . . . 64 A N6 . 51164 1 119 . 1 . 1 65 65 C H41 H 1 6.55 . . 2 . . . . . 65 C H41 . 51164 1 120 . 1 . 1 65 65 C H42 H 1 8.205 . . 2 . . . . . 65 C H42 . 51164 1 121 . 1 . 1 65 65 C N3 N 15 196.21 . . 1 . . . . . 65 C N3 . 51164 1 122 . 1 . 1 65 65 C N4 N 15 99.25 . . 1 . . . . . 65 C N4 . 51164 1 123 . 1 . 1 66 66 U H3 H 1 11.83 . . 1 . . . . . 66 U H3 . 51164 1 124 . 1 . 1 66 66 U N3 N 15 158.82 . . 1 . . . . . 66 U N3 . 51164 1 125 . 1 . 1 67 67 C H41 H 1 8.542 . . 2 . . . . . 67 C H41 . 51164 1 126 . 1 . 1 67 67 C H42 H 1 6.784 . . 2 . . . . . 67 C H42 . 51164 1 127 . 1 . 1 67 67 C N3 N 15 196.49 . . 1 . . . . . 67 C N3 . 51164 1 128 . 1 . 1 67 67 C N4 N 15 99.25 . . 1 . . . . . 67 C N4 . 51164 1 129 . 1 . 1 68 68 A H2 H 1 6.923 . . 1 . . . . . 68 A H2 . 51164 1 130 . 1 . 1 68 68 A C2 C 13 149.637 . . 1 . . . . . 68 A C2 . 51164 1 131 . 1 . 1 68 68 A N1 N 15 220.839 . . 1 . . . . . 68 A N1 . 51164 1 132 . 1 . 1 68 68 A N3 N 15 213.42 . . 1 . . . . . 68 A N3 . 51164 1 133 . 1 . 1 69 69 G H1 H 1 10.55 . . 1 . . . . . 69 G H1 . 51164 1 134 . 1 . 1 69 69 G C2 C 13 152.122 . . 1 . . . . . 69 G C2 . 51164 1 135 . 1 . 1 69 69 G N1 N 15 143.87 . . 1 . . . . . 69 G N1 . 51164 1 136 . 1 . 1 69 69 G N2 N 15 73.65 . . 1 . . . . . 69 G N2 . 51164 1 137 . 1 . 1 70 70 G H1 H 1 13.31 . . 1 . . . . . 70 G H1 . 51164 1 138 . 1 . 1 70 70 G N1 N 15 149.31 . . 1 . . . . . 70 G N1 . 51164 1 139 . 1 . 1 71 71 C H41 H 1 8.603 . . 2 . . . . . 71 C H41 . 51164 1 140 . 1 . 1 71 71 C H42 H 1 6.869 . . 2 . . . . . 71 C H42 . 51164 1 141 . 1 . 1 71 71 C N3 N 15 197.85 . . 1 . . . . . 71 C N3 . 51164 1 142 . 1 . 1 71 71 C N4 N 15 100.10 . . 1 . . . . . 71 C N4 . 51164 1 143 . 1 . 1 72 72 C H41 H 1 8.473 . . 2 . . . . . 72 C H41 . 51164 1 144 . 1 . 1 72 72 C H42 H 1 6.805 . . 2 . . . . . 72 C H42 . 51164 1 145 . 1 . 1 72 72 C N3 N 15 196.63 . . 1 . . . . . 72 C N3 . 51164 1 146 . 1 . 1 72 72 C N4 N 15 99.09 . . 1 . . . . . 72 C N4 . 51164 1 stop_ save_