data_51076 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51076 _Entry.Title ; Methyl side-chain chemical shift assignments for ribosomal protein bL12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-06 _Entry.Accession_date 2021-09-06 _Entry.Last_release_date 2021-09-06 _Entry.Original_release_date 2021-09-06 _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 Charles Burridge . . . 0000-0002-6321-4052 51076 2 Christopher Waudby . A. . 0000-0001-7810-3753 51076 3 Tomasz Wlodarski . . . . 51076 4 AnaIs Cassaignau . M.E. . . 51076 5 Lisa Cabrita . D. . . 51076 6 John Christodoulou . . . 0000-0002-6710-3843 51076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 51076 '1H chemical shifts' 42 51076 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 . . 2022-01-10 2021-09-06 update BMRB 'update entry citation' 51076 1 . . 2021-09-12 2021-09-06 original author 'original release' 51076 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51076 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34745542 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Nascent chain dynamics and ribosome interactions within folded ribosome-nascent chain complexes observed by NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical Science' _Citation.Journal_volume 12 _Citation.Journal_issue 39 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 13120 _Citation.Page_last 13126 _Citation.Year 2021 _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 Charles Burridge . . . . 51076 1 2 Christopher Waudby . A. . . 51076 1 3 Tomasz Wlodarski . . . . 51076 1 4 AnaIs Cassaignau . M.E. . . 51076 1 5 Lisa Cabrita . . . . 51076 1 6 John Christodoulou . D. . . 51076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51076 _Assembly.ID 1 _Assembly.Name bL12 _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 bL12 1 $entity_1 . . yes native no no . . . 51076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51076 _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 ; MSITKDQIIEAVAAMSVMDV VELISAMEEKFGVSAAAAVA VAAGPVEAAEEKTEFDVILK AAGANKVAVIKAVRGATGLG LKEAKDLVESAPAALKEGVS KDDAEALKKALEEAGAEVEV K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'E.coli ribosomal protein bL12' _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 121 _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_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 UNP P0A7K2 . bL12 . . . . . . . . . . . . . . 51076 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 . MET . 51076 1 2 . SER . 51076 1 3 . ILE . 51076 1 4 . THR . 51076 1 5 . LYS . 51076 1 6 . ASP . 51076 1 7 . GLN . 51076 1 8 . ILE . 51076 1 9 . ILE . 51076 1 10 . GLU . 51076 1 11 . ALA . 51076 1 12 . VAL . 51076 1 13 . ALA . 51076 1 14 . ALA . 51076 1 15 . MET . 51076 1 16 . SER . 51076 1 17 . VAL . 51076 1 18 . MET . 51076 1 19 . ASP . 51076 1 20 . VAL . 51076 1 21 . VAL . 51076 1 22 . GLU . 51076 1 23 . LEU . 51076 1 24 . ILE . 51076 1 25 . SER . 51076 1 26 . ALA . 51076 1 27 . MET . 51076 1 28 . GLU . 51076 1 29 . GLU . 51076 1 30 . LYS . 51076 1 31 . PHE . 51076 1 32 . GLY . 51076 1 33 . VAL . 51076 1 34 . SER . 51076 1 35 . ALA . 51076 1 36 . ALA . 51076 1 37 . ALA . 51076 1 38 . ALA . 51076 1 39 . VAL . 51076 1 40 . ALA . 51076 1 41 . VAL . 51076 1 42 . ALA . 51076 1 43 . ALA . 51076 1 44 . GLY . 51076 1 45 . PRO . 51076 1 46 . VAL . 51076 1 47 . GLU . 51076 1 48 . ALA . 51076 1 49 . ALA . 51076 1 50 . GLU . 51076 1 51 . GLU . 51076 1 52 . LYS . 51076 1 53 . THR . 51076 1 54 . GLU . 51076 1 55 . PHE . 51076 1 56 . ASP . 51076 1 57 . VAL . 51076 1 58 . ILE . 51076 1 59 . LEU . 51076 1 60 . LYS . 51076 1 61 . ALA . 51076 1 62 . ALA . 51076 1 63 . GLY . 51076 1 64 . ALA . 51076 1 65 . ASN . 51076 1 66 . LYS . 51076 1 67 . VAL . 51076 1 68 . ALA . 51076 1 69 . VAL . 51076 1 70 . ILE . 51076 1 71 . LYS . 51076 1 72 . ALA . 51076 1 73 . VAL . 51076 1 74 . ARG . 51076 1 75 . GLY . 51076 1 76 . ALA . 51076 1 77 . THR . 51076 1 78 . GLY . 51076 1 79 . LEU . 51076 1 80 . GLY . 51076 1 81 . LEU . 51076 1 82 . LYS . 51076 1 83 . GLU . 51076 1 84 . ALA . 51076 1 85 . LYS . 51076 1 86 . ASP . 51076 1 87 . LEU . 51076 1 88 . VAL . 51076 1 89 . GLU . 51076 1 90 . SER . 51076 1 91 . ALA . 51076 1 92 . PRO . 51076 1 93 . ALA . 51076 1 94 . ALA . 51076 1 95 . LEU . 51076 1 96 . LYS . 51076 1 97 . GLU . 51076 1 98 . GLY . 51076 1 99 . VAL . 51076 1 100 . SER . 51076 1 101 . LYS . 51076 1 102 . ASP . 51076 1 103 . ASP . 51076 1 104 . ALA . 51076 1 105 . GLU . 51076 1 106 . ALA . 51076 1 107 . LEU . 51076 1 108 . LYS . 51076 1 109 . LYS . 51076 1 110 . ALA . 51076 1 111 . LEU . 51076 1 112 . GLU . 51076 1 113 . GLU . 51076 1 114 . ALA . 51076 1 115 . GLY . 51076 1 116 . ALA . 51076 1 117 . GLU . 51076 1 118 . VAL . 51076 1 119 . GLU . 51076 1 120 . VAL . 51076 1 121 . LYS . 51076 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 51076 1 . SER 2 2 51076 1 . ILE 3 3 51076 1 . THR 4 4 51076 1 . LYS 5 5 51076 1 . ASP 6 6 51076 1 . GLN 7 7 51076 1 . ILE 8 8 51076 1 . ILE 9 9 51076 1 . GLU 10 10 51076 1 . ALA 11 11 51076 1 . VAL 12 12 51076 1 . ALA 13 13 51076 1 . ALA 14 14 51076 1 . MET 15 15 51076 1 . SER 16 16 51076 1 . VAL 17 17 51076 1 . MET 18 18 51076 1 . ASP 19 19 51076 1 . VAL 20 20 51076 1 . VAL 21 21 51076 1 . GLU 22 22 51076 1 . LEU 23 23 51076 1 . ILE 24 24 51076 1 . SER 25 25 51076 1 . ALA 26 26 51076 1 . MET 27 27 51076 1 . GLU 28 28 51076 1 . GLU 29 29 51076 1 . LYS 30 30 51076 1 . PHE 31 31 51076 1 . GLY 32 32 51076 1 . VAL 33 33 51076 1 . SER 34 34 51076 1 . ALA 35 35 51076 1 . ALA 36 36 51076 1 . ALA 37 37 51076 1 . ALA 38 38 51076 1 . VAL 39 39 51076 1 . ALA 40 40 51076 1 . VAL 41 41 51076 1 . ALA 42 42 51076 1 . ALA 43 43 51076 1 . GLY 44 44 51076 1 . PRO 45 45 51076 1 . VAL 46 46 51076 1 . GLU 47 47 51076 1 . ALA 48 48 51076 1 . ALA 49 49 51076 1 . GLU 50 50 51076 1 . GLU 51 51 51076 1 . LYS 52 52 51076 1 . THR 53 53 51076 1 . GLU 54 54 51076 1 . PHE 55 55 51076 1 . ASP 56 56 51076 1 . VAL 57 57 51076 1 . ILE 58 58 51076 1 . LEU 59 59 51076 1 . LYS 60 60 51076 1 . ALA 61 61 51076 1 . ALA 62 62 51076 1 . GLY 63 63 51076 1 . ALA 64 64 51076 1 . ASN 65 65 51076 1 . LYS 66 66 51076 1 . VAL 67 67 51076 1 . ALA 68 68 51076 1 . VAL 69 69 51076 1 . ILE 70 70 51076 1 . LYS 71 71 51076 1 . ALA 72 72 51076 1 . VAL 73 73 51076 1 . ARG 74 74 51076 1 . GLY 75 75 51076 1 . ALA 76 76 51076 1 . THR 77 77 51076 1 . GLY 78 78 51076 1 . LEU 79 79 51076 1 . GLY 80 80 51076 1 . LEU 81 81 51076 1 . LYS 82 82 51076 1 . GLU 83 83 51076 1 . ALA 84 84 51076 1 . LYS 85 85 51076 1 . ASP 86 86 51076 1 . LEU 87 87 51076 1 . VAL 88 88 51076 1 . GLU 89 89 51076 1 . SER 90 90 51076 1 . ALA 91 91 51076 1 . PRO 92 92 51076 1 . ALA 93 93 51076 1 . ALA 94 94 51076 1 . LEU 95 95 51076 1 . LYS 96 96 51076 1 . GLU 97 97 51076 1 . GLY 98 98 51076 1 . VAL 99 99 51076 1 . SER 100 100 51076 1 . LYS 101 101 51076 1 . ASP 102 102 51076 1 . ASP 103 103 51076 1 . ALA 104 104 51076 1 . GLU 105 105 51076 1 . ALA 106 106 51076 1 . LEU 107 107 51076 1 . LYS 108 108 51076 1 . LYS 109 109 51076 1 . ALA 110 110 51076 1 . LEU 111 111 51076 1 . GLU 112 112 51076 1 . GLU 113 113 51076 1 . ALA 114 114 51076 1 . GLY 115 115 51076 1 . ALA 116 116 51076 1 . GLU 117 117 51076 1 . VAL 118 118 51076 1 . GLU 119 119 51076 1 . VAL 120 120 51076 1 . LYS 121 121 51076 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 51076 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21-DE3 . . . . . . . . . . rplL . 51076 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 51076 _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-GOLD(DE3) . . plasmid . . pET21b(+) . . . 51076 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51076 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 bL12 '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 51076 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 51076 1 3 'magnesium chloride' 'natural abundance' . . . . . . 12 . . mM . . . . 51076 1 4 'ammonium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 51076 1 5 BME 'natural abundance' . . . . . . 2 . . mM . . . . 51076 1 6 DSS 'natural abundance' . . . . . . 0.001 . . % . . . . 51076 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 51076 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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 pH 7.5 . pH 51076 1 pressure 1 . atm 51076 1 temperature 298 . K 51076 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51076 _Software.ID 1 _Software.Type . _Software.Name MATLAB _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51076 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51076 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details 'With Sparky 3.135' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51076 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51076 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51076 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51076 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51076 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51076 _Software.ID 5 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51076 5 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 51076 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51076 _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 '4D HCccoNH TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51076 1 2 '2D 1H-15N HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51076 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51076 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 51076 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name LV _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 0.00 na indirect 0.251449530 . . . . . 51076 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51076 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 51076 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name LV _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 '4D HCccoNH TOCSY' . . . 51076 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 . . 51076 1 2 $software_2 . . 51076 1 3 $software_3 . . 51076 1 4 $software_4 . . 51076 1 5 $software_5 . . 51076 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 57 57 VAL HG11 H 1 0.735 0.00 . 2 . . . . . 57 VAL MG1 . 51076 1 2 . 1 . 1 57 57 VAL HG12 H 1 0.735 0.00 . 2 . . . . . 57 VAL MG1 . 51076 1 3 . 1 . 1 57 57 VAL HG13 H 1 0.735 0.00 . 2 . . . . . 57 VAL MG1 . 51076 1 4 . 1 . 1 57 57 VAL CG1 C 13 21.364 0.00 . 2 . . . . . 57 VAL CG1 . 51076 1 5 . 1 . 1 59 59 LEU HD11 H 1 0.819 0.00 . 2 . . . . . 59 LEU MD1 . 51076 1 6 . 1 . 1 59 59 LEU HD12 H 1 0.819 0.00 . 2 . . . . . 59 LEU MD1 . 51076 1 7 . 1 . 1 59 59 LEU HD13 H 1 0.819 0.00 . 2 . . . . . 59 LEU MD1 . 51076 1 8 . 1 . 1 59 59 LEU CD1 C 13 27.682 0.00 . 2 . . . . . 59 LEU CD1 . 51076 1 9 . 1 . 1 67 67 VAL HG11 H 1 1.088 0.00 . 2 . . . . . 67 VAL MG1 . 51076 1 10 . 1 . 1 67 67 VAL HG12 H 1 1.088 0.00 . 2 . . . . . 67 VAL MG1 . 51076 1 11 . 1 . 1 67 67 VAL HG13 H 1 1.088 0.00 . 2 . . . . . 67 VAL MG1 . 51076 1 12 . 1 . 1 67 67 VAL CG1 C 13 22.440 0.00 . 2 . . . . . 67 VAL CG1 . 51076 1 13 . 1 . 1 73 73 VAL HG11 H 1 0.990 0.00 . 2 . . . . . 73 VAL MG1 . 51076 1 14 . 1 . 1 73 73 VAL HG12 H 1 0.990 0.00 . 2 . . . . . 73 VAL MG1 . 51076 1 15 . 1 . 1 73 73 VAL HG13 H 1 0.990 0.00 . 2 . . . . . 73 VAL MG1 . 51076 1 16 . 1 . 1 73 73 VAL CG1 C 13 24.315 0.00 . 2 . . . . . 73 VAL CG1 . 51076 1 17 . 1 . 1 79 79 LEU HD11 H 1 0.902 0.00 . 2 . . . . . 79 LEU MD1 . 51076 1 18 . 1 . 1 79 79 LEU HD12 H 1 0.902 0.00 . 2 . . . . . 79 LEU MD1 . 51076 1 19 . 1 . 1 79 79 LEU HD13 H 1 0.902 0.00 . 2 . . . . . 79 LEU MD1 . 51076 1 20 . 1 . 1 79 79 LEU CD1 C 13 22.085 0.00 . 2 . . . . . 79 LEU CD1 . 51076 1 21 . 1 . 1 95 95 LEU HD11 H 1 0.807 0.00 . 2 . . . . . 95 LEU MD1 . 51076 1 22 . 1 . 1 95 95 LEU HD12 H 1 0.807 0.00 . 2 . . . . . 95 LEU MD1 . 51076 1 23 . 1 . 1 95 95 LEU HD13 H 1 0.807 0.00 . 2 . . . . . 95 LEU MD1 . 51076 1 24 . 1 . 1 95 95 LEU HD21 H 1 0.861 0.00 . 2 . . . . . 95 LEU MD2 . 51076 1 25 . 1 . 1 95 95 LEU HD22 H 1 0.861 0.00 . 2 . . . . . 95 LEU MD2 . 51076 1 26 . 1 . 1 95 95 LEU HD23 H 1 0.861 0.00 . 2 . . . . . 95 LEU MD2 . 51076 1 27 . 1 . 1 95 95 LEU CD1 C 13 25.155 0.00 . 2 . . . . . 95 LEU CD1 . 51076 1 28 . 1 . 1 95 95 LEU CD2 C 13 27.112 0.00 . 2 . . . . . 95 LEU CD2 . 51076 1 29 . 1 . 1 99 99 VAL HG11 H 1 0.845 0.00 . 2 . . . . . 99 VAL MG1 . 51076 1 30 . 1 . 1 99 99 VAL HG12 H 1 0.845 0.00 . 2 . . . . . 99 VAL MG1 . 51076 1 31 . 1 . 1 99 99 VAL HG13 H 1 0.845 0.00 . 2 . . . . . 99 VAL MG1 . 51076 1 32 . 1 . 1 99 99 VAL HG21 H 1 0.924 0.00 . 2 . . . . . 99 VAL MG2 . 51076 1 33 . 1 . 1 99 99 VAL HG22 H 1 0.924 0.00 . 2 . . . . . 99 VAL MG2 . 51076 1 34 . 1 . 1 99 99 VAL HG23 H 1 0.924 0.00 . 2 . . . . . 99 VAL MG2 . 51076 1 35 . 1 . 1 99 99 VAL CG1 C 13 18.179 0.00 . 2 . . . . . 99 VAL CG1 . 51076 1 36 . 1 . 1 99 99 VAL CG2 C 13 22.877 0.00 . 2 . . . . . 99 VAL CG2 . 51076 1 37 . 1 . 1 107 107 LEU HD11 H 1 0.870 0.00 . 2 . . . . . 107 LEU MD1 . 51076 1 38 . 1 . 1 107 107 LEU HD12 H 1 0.870 0.00 . 2 . . . . . 107 LEU MD1 . 51076 1 39 . 1 . 1 107 107 LEU HD13 H 1 0.870 0.00 . 2 . . . . . 107 LEU MD1 . 51076 1 40 . 1 . 1 107 107 LEU CD1 C 13 24.022 0.00 . 2 . . . . . 107 LEU CD1 . 51076 1 41 . 1 . 1 111 111 LEU HD11 H 1 0.714 0.00 . 2 . . . . . 111 LEU MD1 . 51076 1 42 . 1 . 1 111 111 LEU HD12 H 1 0.714 0.00 . 2 . . . . . 111 LEU MD1 . 51076 1 43 . 1 . 1 111 111 LEU HD13 H 1 0.714 0.00 . 2 . . . . . 111 LEU MD1 . 51076 1 44 . 1 . 1 111 111 LEU HD21 H 1 0.708 0.00 . 2 . . . . . 111 LEU MD2 . 51076 1 45 . 1 . 1 111 111 LEU HD22 H 1 0.708 0.00 . 2 . . . . . 111 LEU MD2 . 51076 1 46 . 1 . 1 111 111 LEU HD23 H 1 0.708 0.00 . 2 . . . . . 111 LEU MD2 . 51076 1 47 . 1 . 1 111 111 LEU CD1 C 13 23.468 0.00 . 2 . . . . . 111 LEU CD1 . 51076 1 48 . 1 . 1 111 111 LEU CD2 C 13 26.172 0.00 . 2 . . . . . 111 LEU CD2 . 51076 1 49 . 1 . 1 118 118 VAL HG11 H 1 0.872 0.00 . 2 . . . . . 118 VAL MG1 . 51076 1 50 . 1 . 1 118 118 VAL HG12 H 1 0.872 0.00 . 2 . . . . . 118 VAL MG1 . 51076 1 51 . 1 . 1 118 118 VAL HG13 H 1 0.872 0.00 . 2 . . . . . 118 VAL MG1 . 51076 1 52 . 1 . 1 118 118 VAL CG1 C 13 22.803 0.00 . 2 . . . . . 118 VAL CG1 . 51076 1 53 . 1 . 1 120 120 VAL HG11 H 1 0.841 0.00 . 2 . . . . . 120 VAL MG1 . 51076 1 54 . 1 . 1 120 120 VAL HG12 H 1 0.841 0.00 . 2 . . . . . 120 VAL MG1 . 51076 1 55 . 1 . 1 120 120 VAL HG13 H 1 0.841 0.00 . 2 . . . . . 120 VAL MG1 . 51076 1 56 . 1 . 1 120 120 VAL CG1 C 13 21.911 0.00 . 2 . . . . . 120 VAL CG1 . 51076 1 stop_ save_