data_50825 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50825 _Entry.Title ; Amide NH assignments of the S53C mutant of the armadillo designed protein YMA tagged with the diamagnetic PCS tag Lu-4R4S-DOTA-M8 and their corresponding PCSs upon tagging with the paramagnetic tag Tm-4R4S_DOTA-M8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-13 _Entry.Accession_date 2021-03-13 _Entry.Last_release_date 2021-03-14 _Entry.Original_release_date 2021-03-14 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; This repository contains NMR data relative to the paper "An automated iterative approach for protein structure refinement using pseudocontact shifts" by Stefano Cucuzza et al. The reported NMR data are related to the designed armadillo repeat protein YMA, containing a single internal module ("M") and flanked at the N-terminal by a third generation yeast-derived cap ("Y") and at the C-terminal by a third generation artificial cap ("A"). The S53C mutant was tagged through the cysteine with a diamagnetic tag Lu-4R4S-DOTA-M8, for which we report the "assigned chemical shifts" of amide NH, and then with the paramagnetic version Tm-4R4S-DOTA-M8, which triggered the PCSs reported as .npc format. ; _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 Stefano Cucuzza . . . 0000-0002-5655-6505 50825 2 Peter Guntert . . . 0000-0002-2911-7574 50825 3 Andreas Pluckthun . . . 0000-0003-4191-5306 50825 4 Oliver Zerbe . . . 0000-0003-0475-438X 50825 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50825 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 107 50825 '1H chemical shifts' 107 50825 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 . . 2021-11-14 2021-03-13 update BMRB 'update entry citation' 50825 1 . . 2021-08-09 2021-03-13 original author 'original release' 50825 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50824 'S95C YMA:Lu/Tm-4R4S-DOTA-M8' 50825 BMRB 50826 'S20C YMA:Lu/Tm-4R4S-DOTA-M8' 50825 BMRB 50827 'S221C YM4A:Lu/Tm-4R4S-DOTA-M8' 50825 BMRB 50828 'S137C YM4A:Lu/Tm-4R4S-DOTA-M8' 50825 BMRB 50829 'Q50C YM4A:Lu/Tm-4R4S-DOTA-M8' 50825 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50825 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34338940 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An automated iterative approach for protein structure refinement using pseudocontact shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 75 _Citation.Journal_issue 8-9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 319 _Citation.Page_last 334 _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 Stefano Cucuzza . . . . 50825 1 2 Peter Guntert . . . . 50825 1 3 Andreas Pluckthun . . . . 50825 1 4 Oliver Zerbe . . . . 50825 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Pseudocontact shift, NMR, Armadillo repeat protein, structure refinement' 50825 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50825 _Assembly.ID 1 _Assembly.Name S53C_YMA:Lu/Tm-4R4S-DOTA-M8 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 12488.98 _Assembly.Enzyme_commission_number . _Assembly.Details ; The protein was tagged through the cysteine with a diamagnetic tag Lu-4R4S-DOTA-M8, for which we report the "assigned chemical shifts" of amide NH, and then with the paramagnetic version Tm-4R4S-DOTA-M8, which triggered the PCSs. This entry is missing ligand and/or non-standard residue chemical compound information. ; _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 S53C_YMA 1 $entity_1 . . yes native no no . . . 50825 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50825 _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 ; GELPQMVQQLNSPDQQELQS ALRKLSQIASGGNEQIQAVI DAGALPALVQLLCSPNEQIL QEALWALSNIASGGNEQKQA VKEAGALEKLEQLQSHENEK IQKEAQEALEKLQSH ; _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 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 50825 1 2 . LEU . 50825 1 3 . PRO . 50825 1 4 . GLN . 50825 1 5 . MET . 50825 1 6 . VAL . 50825 1 7 . GLN . 50825 1 8 . GLN . 50825 1 9 . LEU . 50825 1 10 . ASN . 50825 1 11 . SER . 50825 1 12 . PRO . 50825 1 13 . ASP . 50825 1 14 . GLN . 50825 1 15 . GLN . 50825 1 16 . GLU . 50825 1 17 . LEU . 50825 1 18 . GLN . 50825 1 19 . SER . 50825 1 20 . ALA . 50825 1 21 . LEU . 50825 1 22 . ARG . 50825 1 23 . LYS . 50825 1 24 . LEU . 50825 1 25 . SER . 50825 1 26 . GLN . 50825 1 27 . ILE . 50825 1 28 . ALA . 50825 1 29 . SER . 50825 1 30 . GLY . 50825 1 31 . GLY . 50825 1 32 . ASN . 50825 1 33 . GLU . 50825 1 34 . GLN . 50825 1 35 . ILE . 50825 1 36 . GLN . 50825 1 37 . ALA . 50825 1 38 . VAL . 50825 1 39 . ILE . 50825 1 40 . ASP . 50825 1 41 . ALA . 50825 1 42 . GLY . 50825 1 43 . ALA . 50825 1 44 . LEU . 50825 1 45 . PRO . 50825 1 46 . ALA . 50825 1 47 . LEU . 50825 1 48 . VAL . 50825 1 49 . GLN . 50825 1 50 . LEU . 50825 1 51 . LEU . 50825 1 52 . CYS . 50825 1 53 . SER . 50825 1 54 . PRO . 50825 1 55 . ASN . 50825 1 56 . GLU . 50825 1 57 . GLN . 50825 1 58 . ILE . 50825 1 59 . LEU . 50825 1 60 . GLN . 50825 1 61 . GLU . 50825 1 62 . ALA . 50825 1 63 . LEU . 50825 1 64 . TRP . 50825 1 65 . ALA . 50825 1 66 . LEU . 50825 1 67 . SER . 50825 1 68 . ASN . 50825 1 69 . ILE . 50825 1 70 . ALA . 50825 1 71 . SER . 50825 1 72 . GLY . 50825 1 73 . GLY . 50825 1 74 . ASN . 50825 1 75 . GLU . 50825 1 76 . GLN . 50825 1 77 . LYS . 50825 1 78 . GLN . 50825 1 79 . ALA . 50825 1 80 . VAL . 50825 1 81 . LYS . 50825 1 82 . GLU . 50825 1 83 . ALA . 50825 1 84 . GLY . 50825 1 85 . ALA . 50825 1 86 . LEU . 50825 1 87 . GLU . 50825 1 88 . LYS . 50825 1 89 . LEU . 50825 1 90 . GLU . 50825 1 91 . GLN . 50825 1 92 . LEU . 50825 1 93 . GLN . 50825 1 94 . SER . 50825 1 95 . HIS . 50825 1 96 . GLU . 50825 1 97 . ASN . 50825 1 98 . GLU . 50825 1 99 . LYS . 50825 1 100 . ILE . 50825 1 101 . GLN . 50825 1 102 . LYS . 50825 1 103 . GLU . 50825 1 104 . ALA . 50825 1 105 . GLN . 50825 1 106 . GLU . 50825 1 107 . ALA . 50825 1 108 . LEU . 50825 1 109 . GLU . 50825 1 110 . LYS . 50825 1 111 . LEU . 50825 1 112 . GLN . 50825 1 113 . SER . 50825 1 114 . HIS . 50825 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 . GLU 1 1 50825 1 . LEU 2 2 50825 1 . PRO 3 3 50825 1 . GLN 4 4 50825 1 . MET 5 5 50825 1 . VAL 6 6 50825 1 . GLN 7 7 50825 1 . GLN 8 8 50825 1 . LEU 9 9 50825 1 . ASN 10 10 50825 1 . SER 11 11 50825 1 . PRO 12 12 50825 1 . ASP 13 13 50825 1 . GLN 14 14 50825 1 . GLN 15 15 50825 1 . GLU 16 16 50825 1 . LEU 17 17 50825 1 . GLN 18 18 50825 1 . SER 19 19 50825 1 . ALA 20 20 50825 1 . LEU 21 21 50825 1 . ARG 22 22 50825 1 . LYS 23 23 50825 1 . LEU 24 24 50825 1 . SER 25 25 50825 1 . GLN 26 26 50825 1 . ILE 27 27 50825 1 . ALA 28 28 50825 1 . SER 29 29 50825 1 . GLY 30 30 50825 1 . GLY 31 31 50825 1 . ASN 32 32 50825 1 . GLU 33 33 50825 1 . GLN 34 34 50825 1 . ILE 35 35 50825 1 . GLN 36 36 50825 1 . ALA 37 37 50825 1 . VAL 38 38 50825 1 . ILE 39 39 50825 1 . ASP 40 40 50825 1 . ALA 41 41 50825 1 . GLY 42 42 50825 1 . ALA 43 43 50825 1 . LEU 44 44 50825 1 . PRO 45 45 50825 1 . ALA 46 46 50825 1 . LEU 47 47 50825 1 . VAL 48 48 50825 1 . GLN 49 49 50825 1 . LEU 50 50 50825 1 . LEU 51 51 50825 1 . CYS 52 52 50825 1 . SER 53 53 50825 1 . PRO 54 54 50825 1 . ASN 55 55 50825 1 . GLU 56 56 50825 1 . GLN 57 57 50825 1 . ILE 58 58 50825 1 . LEU 59 59 50825 1 . GLN 60 60 50825 1 . GLU 61 61 50825 1 . ALA 62 62 50825 1 . LEU 63 63 50825 1 . TRP 64 64 50825 1 . ALA 65 65 50825 1 . LEU 66 66 50825 1 . SER 67 67 50825 1 . ASN 68 68 50825 1 . ILE 69 69 50825 1 . ALA 70 70 50825 1 . SER 71 71 50825 1 . GLY 72 72 50825 1 . GLY 73 73 50825 1 . ASN 74 74 50825 1 . GLU 75 75 50825 1 . GLN 76 76 50825 1 . LYS 77 77 50825 1 . GLN 78 78 50825 1 . ALA 79 79 50825 1 . VAL 80 80 50825 1 . LYS 81 81 50825 1 . GLU 82 82 50825 1 . ALA 83 83 50825 1 . GLY 84 84 50825 1 . ALA 85 85 50825 1 . LEU 86 86 50825 1 . GLU 87 87 50825 1 . LYS 88 88 50825 1 . LEU 89 89 50825 1 . GLU 90 90 50825 1 . GLN 91 91 50825 1 . LEU 92 92 50825 1 . GLN 93 93 50825 1 . SER 94 94 50825 1 . HIS 95 95 50825 1 . GLU 96 96 50825 1 . ASN 97 97 50825 1 . GLU 98 98 50825 1 . LYS 99 99 50825 1 . ILE 100 100 50825 1 . GLN 101 101 50825 1 . LYS 102 102 50825 1 . GLU 103 103 50825 1 . ALA 104 104 50825 1 . GLN 105 105 50825 1 . GLU 106 106 50825 1 . ALA 107 107 50825 1 . LEU 108 108 50825 1 . GLU 109 109 50825 1 . LYS 110 110 50825 1 . LEU 111 111 50825 1 . GLN 112 112 50825 1 . SER 113 113 50825 1 . HIS 114 114 50825 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 50825 _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 . . . . . . . . . . . 50825 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 50825 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pEM3BT2 . . . 50825 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50825 _Sample.ID 1 _Sample.Name S53C_YMA_Lu _Sample.Type solution _Sample.Sub_type . _Sample.Details 'S53C YMA mutant tagged with the diamagnetic tag Lu-4R4S-DOTA-M8' _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 S53C_YMA '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50825 1 2 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 50825 1 3 trimethylsilylpropanoate 'natural abundance' . . . . . . 2 . . mM . . . . 50825 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50825 _Sample.ID 2 _Sample.Name S53C_YMA_Tm _Sample.Type solution _Sample.Sub_type . _Sample.Details 'S53C YMA mutant tagged with the paramagnetic tag Tm-4R4S-DOTA-M8' _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 S53C_YMA '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50825 2 2 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 50825 2 3 trimethylsilylpropanoate 'natural abundance' . . . . . . 2 . . mM . . . . 50825 2 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 50825 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard_conditions _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 . pH 50825 1 pressure 1 . atm 50825 1 temperature 293 . K 50825 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50825 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50825 1 processing . 50825 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50825 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50825 2 'data analysis' . 50825 2 'peak picking' . 50825 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 50825 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV601 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50825 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50825 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50825 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50825 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 50825 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TMSP_internal_referencing _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMPS protons . . . . ppm 0 internal direct 1 . . . . . 50825 1 N 15 TMPS nitrogen . . . . ppm 0 internal direct 1 . . . . . 50825 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 50825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name S53C_YMA_Lu _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 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.005 _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 'Backbone amide NH assignments of the S53C YMA mutant tagged with the diamagnetic tag Lu-4R4S-DOTA-M8.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50825 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 . . 50825 1 2 $software_2 . . 50825 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 LEU H H 1 8.869 0.000 . 1 . . . . . 2 LEU H . 50825 1 2 . 1 . 1 2 2 LEU N N 15 121.616 0.000 . 1 . . . . . 2 LEU N . 50825 1 3 . 1 . 1 4 4 GLN H H 1 7.650 0.000 . 1 . . . . . 4 GLN H . 50825 1 4 . 1 . 1 4 4 GLN N N 15 117.110 0.000 . 1 . . . . . 4 GLN N . 50825 1 5 . 1 . 1 5 5 MET H H 1 7.908 0.000 . 1 . . . . . 5 MET H . 50825 1 6 . 1 . 1 5 5 MET N N 15 120.199 0.000 . 1 . . . . . 5 MET N . 50825 1 7 . 1 . 1 6 6 VAL H H 1 8.077 0.000 . 1 . . . . . 6 VAL H . 50825 1 8 . 1 . 1 6 6 VAL N N 15 116.828 0.000 . 1 . . . . . 6 VAL N . 50825 1 9 . 1 . 1 7 7 GLN H H 1 7.861 0.000 . 1 . . . . . 7 GLN H . 50825 1 10 . 1 . 1 7 7 GLN N N 15 120.060 0.000 . 1 . . . . . 7 GLN N . 50825 1 11 . 1 . 1 8 8 GLN H H 1 7.929 0.000 . 1 . . . . . 8 GLN H . 50825 1 12 . 1 . 1 8 8 GLN N N 15 119.630 0.000 . 1 . . . . . 8 GLN N . 50825 1 13 . 1 . 1 9 9 LEU H H 1 7.622 0.000 . 1 . . . . . 9 LEU H . 50825 1 14 . 1 . 1 9 9 LEU N N 15 117.253 0.000 . 1 . . . . . 9 LEU N . 50825 1 15 . 1 . 1 10 10 ASN H H 1 7.452 0.000 . 1 . . . . . 10 ASN H . 50825 1 16 . 1 . 1 10 10 ASN N N 15 114.004 0.000 . 1 . . . . . 10 ASN N . 50825 1 17 . 1 . 1 11 11 SER H H 1 7.523 0.000 . 1 . . . . . 11 SER H . 50825 1 18 . 1 . 1 11 11 SER N N 15 116.972 0.000 . 1 . . . . . 11 SER N . 50825 1 19 . 1 . 1 13 13 ASP H H 1 8.436 0.000 . 1 . . . . . 13 ASP H . 50825 1 20 . 1 . 1 13 13 ASP N N 15 122.310 0.000 . 1 . . . . . 13 ASP N . 50825 1 21 . 1 . 1 14 14 GLN H H 1 8.984 0.000 . 1 . . . . . 14 GLN H . 50825 1 22 . 1 . 1 14 14 GLN N N 15 125.967 0.000 . 1 . . . . . 14 GLN N . 50825 1 23 . 1 . 1 15 15 GLN H H 1 8.331 0.000 . 1 . . . . . 15 GLN H . 50825 1 24 . 1 . 1 15 15 GLN N N 15 118.660 0.000 . 1 . . . . . 15 GLN N . 50825 1 25 . 1 . 1 16 16 GLU H H 1 7.970 0.000 . 1 . . . . . 16 GLU H . 50825 1 26 . 1 . 1 16 16 GLU N N 15 123.156 0.000 . 1 . . . . . 16 GLU N . 50825 1 27 . 1 . 1 17 17 LEU H H 1 8.307 0.000 . 1 . . . . . 17 LEU H . 50825 1 28 . 1 . 1 17 17 LEU N N 15 122.032 0.000 . 1 . . . . . 17 LEU N . 50825 1 29 . 1 . 1 18 18 GLN H H 1 8.410 0.000 . 1 . . . . . 18 GLN H . 50825 1 30 . 1 . 1 18 18 GLN N N 15 116.824 0.000 . 1 . . . . . 18 GLN N . 50825 1 31 . 1 . 1 19 19 SER H H 1 8.025 0.000 . 1 . . . . . 19 SER H . 50825 1 32 . 1 . 1 19 19 SER N N 15 114.148 0.000 . 1 . . . . . 19 SER N . 50825 1 33 . 1 . 1 20 20 ALA H H 1 7.964 0.000 . 1 . . . . . 20 ALA H . 50825 1 34 . 1 . 1 20 20 ALA N N 15 125.353 0.000 . 1 . . . . . 20 ALA N . 50825 1 35 . 1 . 1 21 21 LEU H H 1 8.463 0.000 . 1 . . . . . 21 LEU H . 50825 1 36 . 1 . 1 21 21 LEU N N 15 118.654 0.000 . 1 . . . . . 21 LEU N . 50825 1 37 . 1 . 1 22 22 ARG H H 1 8.203 0.000 . 1 . . . . . 22 ARG H . 50825 1 38 . 1 . 1 22 22 ARG N N 15 118.796 0.000 . 1 . . . . . 22 ARG N . 50825 1 39 . 1 . 1 23 23 LYS H H 1 7.854 0.000 . 1 . . . . . 23 LYS H . 50825 1 40 . 1 . 1 23 23 LYS N N 15 120.349 0.000 . 1 . . . . . 23 LYS N . 50825 1 41 . 1 . 1 24 24 LEU H H 1 8.636 0.000 . 1 . . . . . 24 LEU H . 50825 1 42 . 1 . 1 24 24 LEU N N 15 120.902 0.000 . 1 . . . . . 24 LEU N . 50825 1 43 . 1 . 1 25 25 SER H H 1 8.624 0.000 . 1 . . . . . 25 SER H . 50825 1 44 . 1 . 1 25 25 SER N N 15 114.715 0.000 . 1 . . . . . 25 SER N . 50825 1 45 . 1 . 1 26 26 GLN H H 1 7.824 0.000 . 1 . . . . . 26 GLN H . 50825 1 46 . 1 . 1 26 26 GLN N N 15 120.195 0.000 . 1 . . . . . 26 GLN N . 50825 1 47 . 1 . 1 27 27 ILE H H 1 8.376 0.000 . 1 . . . . . 27 ILE H . 50825 1 48 . 1 . 1 27 27 ILE N N 15 123.302 0.000 . 1 . . . . . 27 ILE N . 50825 1 49 . 1 . 1 28 28 ALA H H 1 8.385 0.000 . 1 . . . . . 28 ALA H . 50825 1 50 . 1 . 1 28 28 ALA N N 15 119.219 0.000 . 1 . . . . . 28 ALA N . 50825 1 51 . 1 . 1 29 29 SER H H 1 7.594 0.000 . 1 . . . . . 29 SER H . 50825 1 52 . 1 . 1 29 29 SER N N 15 111.338 0.000 . 1 . . . . . 29 SER N . 50825 1 53 . 1 . 1 30 30 GLY H H 1 7.971 0.000 . 1 . . . . . 30 GLY H . 50825 1 54 . 1 . 1 30 30 GLY N N 15 108.810 0.000 . 1 . . . . . 30 GLY N . 50825 1 55 . 1 . 1 31 31 GLY H H 1 7.869 0.000 . 1 . . . . . 31 GLY H . 50825 1 56 . 1 . 1 31 31 GLY N N 15 107.823 0.000 . 1 . . . . . 31 GLY N . 50825 1 57 . 1 . 1 33 33 GLU H H 1 9.090 0.000 . 1 . . . . . 33 GLU H . 50825 1 58 . 1 . 1 33 33 GLU N N 15 120.342 0.000 . 1 . . . . . 33 GLU N . 50825 1 59 . 1 . 1 34 34 GLN H H 1 7.795 0.000 . 1 . . . . . 34 GLN H . 50825 1 60 . 1 . 1 34 34 GLN N N 15 121.179 0.000 . 1 . . . . . 34 GLN N . 50825 1 61 . 1 . 1 35 35 ILE H H 1 8.242 0.000 . 1 . . . . . 35 ILE H . 50825 1 62 . 1 . 1 35 35 ILE N N 15 119.358 0.000 . 1 . . . . . 35 ILE N . 50825 1 63 . 1 . 1 36 36 GLN H H 1 8.276 0.000 . 1 . . . . . 36 GLN H . 50825 1 64 . 1 . 1 36 36 GLN N N 15 118.377 0.000 . 1 . . . . . 36 GLN N . 50825 1 65 . 1 . 1 37 37 ALA H H 1 7.619 0.000 . 1 . . . . . 37 ALA H . 50825 1 66 . 1 . 1 37 37 ALA N N 15 120.619 0.000 . 1 . . . . . 37 ALA N . 50825 1 67 . 1 . 1 38 38 VAL H H 1 7.709 0.000 . 1 . . . . . 38 VAL H . 50825 1 68 . 1 . 1 38 38 VAL N N 15 118.237 0.000 . 1 . . . . . 38 VAL N . 50825 1 69 . 1 . 1 39 39 ILE H H 1 8.065 0.000 . 1 . . . . . 39 ILE H . 50825 1 70 . 1 . 1 39 39 ILE N N 15 120.899 0.000 . 1 . . . . . 39 ILE N . 50825 1 71 . 1 . 1 40 40 ASP H H 1 9.512 0.000 . 1 . . . . . 40 ASP H . 50825 1 72 . 1 . 1 40 40 ASP N N 15 123.853 0.000 . 1 . . . . . 40 ASP N . 50825 1 73 . 1 . 1 41 41 ALA H H 1 7.563 0.000 . 1 . . . . . 41 ALA H . 50825 1 74 . 1 . 1 41 41 ALA N N 15 119.500 0.000 . 1 . . . . . 41 ALA N . 50825 1 75 . 1 . 1 42 42 GLY H H 1 8.080 0.000 . 1 . . . . . 42 GLY H . 50825 1 76 . 1 . 1 42 42 GLY N N 15 104.310 0.000 . 1 . . . . . 42 GLY N . 50825 1 77 . 1 . 1 43 43 ALA H H 1 7.259 0.000 . 1 . . . . . 43 ALA H . 50825 1 78 . 1 . 1 43 43 ALA N N 15 117.392 0.000 . 1 . . . . . 43 ALA N . 50825 1 79 . 1 . 1 44 44 LEU H H 1 9.213 0.000 . 1 . . . . . 44 LEU H . 50825 1 80 . 1 . 1 44 44 LEU N N 15 113.171 0.000 . 1 . . . . . 44 LEU N . 50825 1 81 . 1 . 1 46 46 ALA H H 1 7.181 0.000 . 1 . . . . . 46 ALA H . 50825 1 82 . 1 . 1 46 46 ALA N N 15 118.514 0.000 . 1 . . . . . 46 ALA N . 50825 1 83 . 1 . 1 47 47 LEU H H 1 8.094 0.000 . 1 . . . . . 47 LEU H . 50825 1 84 . 1 . 1 47 47 LEU N N 15 118.014 0.000 . 1 . . . . . 47 LEU N . 50825 1 85 . 1 . 1 48 48 VAL H H 1 8.362 0.000 . 1 . . . . . 48 VAL H . 50825 1 86 . 1 . 1 48 48 VAL N N 15 115.704 0.000 . 1 . . . . . 48 VAL N . 50825 1 87 . 1 . 1 49 49 GLN H H 1 7.697 0.000 . 1 . . . . . 49 GLN H . 50825 1 88 . 1 . 1 49 49 GLN N N 15 120.192 0.000 . 1 . . . . . 49 GLN N . 50825 1 89 . 1 . 1 50 50 LEU H H 1 7.820 0.000 . 1 . . . . . 50 LEU H . 50825 1 90 . 1 . 1 50 50 LEU N N 15 120.207 0.000 . 1 . . . . . 50 LEU N . 50825 1 91 . 1 . 1 51 51 LEU H H 1 7.470 0.000 . 1 . . . . . 51 LEU H . 50825 1 92 . 1 . 1 51 51 LEU N N 15 116.407 0.000 . 1 . . . . . 51 LEU N . 50825 1 93 . 1 . 1 52 52 CYS H H 1 7.517 0.000 . 1 . . . . . 52 CYS H . 50825 1 94 . 1 . 1 52 52 CYS N N 15 111.479 0.000 . 1 . . . . . 52 CYS N . 50825 1 95 . 1 . 1 53 53 SER H H 1 7.547 0.000 . 1 . . . . . 53 SER H . 50825 1 96 . 1 . 1 53 53 SER N N 15 117.115 0.000 . 1 . . . . . 53 SER N . 50825 1 97 . 1 . 1 55 55 ASN H H 1 8.345 0.000 . 1 . . . . . 55 ASN H . 50825 1 98 . 1 . 1 55 55 ASN N N 15 120.475 0.000 . 1 . . . . . 55 ASN N . 50825 1 99 . 1 . 1 56 56 GLU H H 1 9.121 0.000 . 1 . . . . . 56 GLU H . 50825 1 100 . 1 . 1 56 56 GLU N N 15 126.674 0.000 . 1 . . . . . 56 GLU N . 50825 1 101 . 1 . 1 57 57 GLN H H 1 8.139 0.000 . 1 . . . . . 57 GLN H . 50825 1 102 . 1 . 1 57 57 GLN N N 15 118.860 0.000 . 1 . . . . . 57 GLN N . 50825 1 103 . 1 . 1 58 58 ILE H H 1 7.413 0.000 . 1 . . . . . 58 ILE H . 50825 1 104 . 1 . 1 58 58 ILE N N 15 121.047 0.000 . 1 . . . . . 58 ILE N . 50825 1 105 . 1 . 1 59 59 LEU H H 1 8.175 0.000 . 1 . . . . . 59 LEU H . 50825 1 106 . 1 . 1 59 59 LEU N N 15 120.342 0.000 . 1 . . . . . 59 LEU N . 50825 1 107 . 1 . 1 60 60 GLN H H 1 7.978 0.000 . 1 . . . . . 60 GLN H . 50825 1 108 . 1 . 1 60 60 GLN N N 15 115.557 0.000 . 1 . . . . . 60 GLN N . 50825 1 109 . 1 . 1 61 61 GLU H H 1 7.644 0.000 . 1 . . . . . 61 GLU H . 50825 1 110 . 1 . 1 61 61 GLU N N 15 118.515 0.000 . 1 . . . . . 61 GLU N . 50825 1 111 . 1 . 1 62 62 ALA H H 1 8.785 0.000 . 1 . . . . . 62 ALA H . 50825 1 112 . 1 . 1 62 62 ALA N N 15 123.585 0.000 . 1 . . . . . 62 ALA N . 50825 1 113 . 1 . 1 63 63 LEU H H 1 8.517 0.000 . 1 . . . . . 63 LEU H . 50825 1 114 . 1 . 1 63 63 LEU N N 15 119.652 0.000 . 1 . . . . . 63 LEU N . 50825 1 115 . 1 . 1 64 64 TRP H H 1 8.370 0.000 . 1 . . . . . 64 TRP H . 50825 1 116 . 1 . 1 64 64 TRP N N 15 120.902 0.000 . 1 . . . . . 64 TRP N . 50825 1 117 . 1 . 1 65 65 ALA H H 1 8.086 0.000 . 1 . . . . . 65 ALA H . 50825 1 118 . 1 . 1 65 65 ALA N N 15 121.321 0.000 . 1 . . . . . 65 ALA N . 50825 1 119 . 1 . 1 66 66 LEU H H 1 8.589 0.000 . 1 . . . . . 66 LEU H . 50825 1 120 . 1 . 1 66 66 LEU N N 15 117.668 0.000 . 1 . . . . . 66 LEU N . 50825 1 121 . 1 . 1 67 67 SER H H 1 8.885 0.000 . 1 . . . . . 67 SER H . 50825 1 122 . 1 . 1 67 67 SER N N 15 114.709 0.000 . 1 . . . . . 67 SER N . 50825 1 123 . 1 . 1 68 68 ASN H H 1 7.861 0.000 . 1 . . . . . 68 ASN H . 50825 1 124 . 1 . 1 68 68 ASN N N 15 118.234 0.000 . 1 . . . . . 68 ASN N . 50825 1 125 . 1 . 1 69 69 ILE H H 1 8.076 0.000 . 1 . . . . . 69 ILE H . 50825 1 126 . 1 . 1 69 69 ILE N N 15 122.596 0.000 . 1 . . . . . 69 ILE N . 50825 1 127 . 1 . 1 70 70 ALA H H 1 8.416 0.000 . 1 . . . . . 70 ALA H . 50825 1 128 . 1 . 1 70 70 ALA N N 15 118.517 0.000 . 1 . . . . . 70 ALA N . 50825 1 129 . 1 . 1 71 71 SER H H 1 7.352 0.000 . 1 . . . . . 71 SER H . 50825 1 130 . 1 . 1 71 71 SER N N 15 112.042 0.000 . 1 . . . . . 71 SER N . 50825 1 131 . 1 . 1 72 72 GLY H H 1 7.990 0.000 . 1 . . . . . 72 GLY H . 50825 1 132 . 1 . 1 72 72 GLY N N 15 109.092 0.000 . 1 . . . . . 72 GLY N . 50825 1 133 . 1 . 1 73 73 GLY H H 1 7.946 0.000 . 1 . . . . . 73 GLY H . 50825 1 134 . 1 . 1 73 73 GLY N N 15 104.304 0.000 . 1 . . . . . 73 GLY N . 50825 1 135 . 1 . 1 75 75 GLU H H 1 9.511 0.000 . 1 . . . . . 75 GLU H . 50825 1 136 . 1 . 1 75 75 GLU N N 15 119.220 0.000 . 1 . . . . . 75 GLU N . 50825 1 137 . 1 . 1 76 76 GLN H H 1 7.532 0.000 . 1 . . . . . 76 GLN H . 50825 1 138 . 1 . 1 76 76 GLN N N 15 121.750 0.000 . 1 . . . . . 76 GLN N . 50825 1 139 . 1 . 1 77 77 LYS H H 1 8.321 0.000 . 1 . . . . . 77 LYS H . 50825 1 140 . 1 . 1 77 77 LYS N N 15 118.648 0.000 . 1 . . . . . 77 LYS N . 50825 1 141 . 1 . 1 78 78 GLN H H 1 8.240 0.000 . 1 . . . . . 78 GLN H . 50825 1 142 . 1 . 1 78 78 GLN N N 15 117.869 0.000 . 1 . . . . . 78 GLN N . 50825 1 143 . 1 . 1 79 79 ALA H H 1 7.548 0.000 . 1 . . . . . 79 ALA H . 50825 1 144 . 1 . 1 79 79 ALA N N 15 121.772 0.000 . 1 . . . . . 79 ALA N . 50825 1 145 . 1 . 1 80 80 VAL H H 1 7.689 0.000 . 1 . . . . . 80 VAL H . 50825 1 146 . 1 . 1 80 80 VAL N N 15 118.945 0.000 . 1 . . . . . 80 VAL N . 50825 1 147 . 1 . 1 81 81 LYS H H 1 7.992 0.000 . 1 . . . . . 81 LYS H . 50825 1 148 . 1 . 1 81 81 LYS N N 15 119.214 0.000 . 1 . . . . . 81 LYS N . 50825 1 149 . 1 . 1 82 82 GLU H H 1 8.917 0.000 . 1 . . . . . 82 GLU H . 50825 1 150 . 1 . 1 82 82 GLU N N 15 121.610 0.000 . 1 . . . . . 82 GLU N . 50825 1 151 . 1 . 1 83 83 ALA H H 1 7.431 0.000 . 1 . . . . . 83 ALA H . 50825 1 152 . 1 . 1 83 83 ALA N N 15 118.937 0.000 . 1 . . . . . 83 ALA N . 50825 1 153 . 1 . 1 84 84 GLY H H 1 7.854 0.000 . 1 . . . . . 84 GLY H . 50825 1 154 . 1 . 1 84 84 GLY N N 15 104.029 0.000 . 1 . . . . . 84 GLY N . 50825 1 155 . 1 . 1 85 85 ALA H H 1 7.120 0.000 . 1 . . . . . 85 ALA H . 50825 1 156 . 1 . 1 85 85 ALA N N 15 117.110 0.000 . 1 . . . . . 85 ALA N . 50825 1 157 . 1 . 1 86 86 LEU H H 1 9.035 0.000 . 1 . . . . . 86 LEU H . 50825 1 158 . 1 . 1 86 86 LEU N N 15 115.853 0.000 . 1 . . . . . 86 LEU N . 50825 1 159 . 1 . 1 87 87 GLU H H 1 8.355 0.000 . 1 . . . . . 87 GLU H . 50825 1 160 . 1 . 1 87 87 GLU N N 15 117.110 0.000 . 1 . . . . . 87 GLU N . 50825 1 161 . 1 . 1 88 88 LYS H H 1 6.781 0.000 . 1 . . . . . 88 LYS H . 50825 1 162 . 1 . 1 88 88 LYS N N 15 116.129 0.000 . 1 . . . . . 88 LYS N . 50825 1 163 . 1 . 1 89 89 LEU H H 1 8.409 0.000 . 1 . . . . . 89 LEU H . 50825 1 164 . 1 . 1 89 89 LEU N N 15 119.493 0.000 . 1 . . . . . 89 LEU N . 50825 1 165 . 1 . 1 90 90 GLU H H 1 8.345 0.000 . 1 . . . . . 90 GLU H . 50825 1 166 . 1 . 1 90 90 GLU N N 15 117.670 0.000 . 1 . . . . . 90 GLU N . 50825 1 167 . 1 . 1 91 91 GLN H H 1 7.437 0.000 . 1 . . . . . 91 GLN H . 50825 1 168 . 1 . 1 91 91 GLN N N 15 118.093 0.000 . 1 . . . . . 91 GLN N . 50825 1 169 . 1 . 1 92 92 LEU H H 1 7.827 0.000 . 1 . . . . . 92 LEU H . 50825 1 170 . 1 . 1 92 92 LEU N N 15 120.101 0.000 . 1 . . . . . 92 LEU N . 50825 1 171 . 1 . 1 93 93 GLN H H 1 7.510 0.000 . 1 . . . . . 93 GLN H . 50825 1 172 . 1 . 1 93 93 GLN N N 15 116.396 0.000 . 1 . . . . . 93 GLN N . 50825 1 173 . 1 . 1 94 94 SER H H 1 7.626 0.000 . 1 . . . . . 94 SER H . 50825 1 174 . 1 . 1 94 94 SER N N 15 111.049 0.000 . 1 . . . . . 94 SER N . 50825 1 175 . 1 . 1 95 95 HIS H H 1 7.641 0.000 . 1 . . . . . 95 HIS H . 50825 1 176 . 1 . 1 95 95 HIS N N 15 124.849 0.000 . 1 . . . . . 95 HIS N . 50825 1 177 . 1 . 1 96 96 GLU H H 1 8.049 0.000 . 1 . . . . . 96 GLU H . 50825 1 178 . 1 . 1 96 96 GLU N N 15 124.285 0.000 . 1 . . . . . 96 GLU N . 50825 1 179 . 1 . 1 97 97 ASN H H 1 11.553 0.000 . 1 . . . . . 97 ASN H . 50825 1 180 . 1 . 1 97 97 ASN N N 15 124.563 0.000 . 1 . . . . . 97 ASN N . 50825 1 181 . 1 . 1 98 98 GLU H H 1 9.113 0.000 . 1 . . . . . 98 GLU H . 50825 1 182 . 1 . 1 98 98 GLU N N 15 127.938 0.000 . 1 . . . . . 98 GLU N . 50825 1 183 . 1 . 1 99 99 LYS H H 1 8.249 0.000 . 1 . . . . . 99 LYS H . 50825 1 184 . 1 . 1 99 99 LYS N N 15 119.763 0.000 . 1 . . . . . 99 LYS N . 50825 1 185 . 1 . 1 100 100 ILE H H 1 7.204 0.000 . 1 . . . . . 100 ILE H . 50825 1 186 . 1 . 1 100 100 ILE N N 15 120.486 0.000 . 1 . . . . . 100 ILE N . 50825 1 187 . 1 . 1 101 101 GLN H H 1 8.090 0.000 . 1 . . . . . 101 GLN H . 50825 1 188 . 1 . 1 101 101 GLN N N 15 118.080 0.000 . 1 . . . . . 101 GLN N . 50825 1 189 . 1 . 1 102 102 LYS H H 1 7.829 0.000 . 1 . . . . . 102 LYS H . 50825 1 190 . 1 . 1 102 102 LYS N N 15 117.669 0.000 . 1 . . . . . 102 LYS N . 50825 1 191 . 1 . 1 103 103 GLU H H 1 8.087 0.000 . 1 . . . . . 103 GLU H . 50825 1 192 . 1 . 1 103 103 GLU N N 15 119.785 0.000 . 1 . . . . . 103 GLU N . 50825 1 193 . 1 . 1 104 104 ALA H H 1 8.932 0.000 . 1 . . . . . 104 ALA H . 50825 1 194 . 1 . 1 104 104 ALA N N 15 122.736 0.000 . 1 . . . . . 104 ALA N . 50825 1 195 . 1 . 1 105 105 GLN H H 1 8.160 0.000 . 1 . . . . . 105 GLN H . 50825 1 196 . 1 . 1 105 105 GLN N N 15 118.374 0.000 . 1 . . . . . 105 GLN N . 50825 1 197 . 1 . 1 106 106 GLU H H 1 8.291 0.000 . 1 . . . . . 106 GLU H . 50825 1 198 . 1 . 1 106 106 GLU N N 15 119.358 0.000 . 1 . . . . . 106 GLU N . 50825 1 199 . 1 . 1 107 107 ALA H H 1 8.148 0.000 . 1 . . . . . 107 ALA H . 50825 1 200 . 1 . 1 107 107 ALA N N 15 122.028 0.000 . 1 . . . . . 107 ALA N . 50825 1 201 . 1 . 1 108 108 LEU H H 1 8.260 0.000 . 1 . . . . . 108 LEU H . 50825 1 202 . 1 . 1 108 108 LEU N N 15 118.654 0.000 . 1 . . . . . 108 LEU N . 50825 1 203 . 1 . 1 109 109 GLU H H 1 8.122 0.000 . 1 . . . . . 109 GLU H . 50825 1 204 . 1 . 1 109 109 GLU N N 15 118.657 0.000 . 1 . . . . . 109 GLU N . 50825 1 205 . 1 . 1 110 110 LYS H H 1 7.842 0.000 . 1 . . . . . 110 LYS H . 50825 1 206 . 1 . 1 110 110 LYS N N 15 118.937 0.000 . 1 . . . . . 110 LYS N . 50825 1 207 . 1 . 1 111 111 LEU H H 1 7.878 0.000 . 1 . . . . . 111 LEU H . 50825 1 208 . 1 . 1 111 111 LEU N N 15 117.240 0.000 . 1 . . . . . 111 LEU N . 50825 1 209 . 1 . 1 112 112 GLN H H 1 7.711 0.000 . 1 . . . . . 112 GLN H . 50825 1 210 . 1 . 1 112 112 GLN N N 15 116.123 0.000 . 1 . . . . . 112 GLN N . 50825 1 211 . 1 . 1 113 113 SER H H 1 7.829 0.000 . 1 . . . . . 113 SER H . 50825 1 212 . 1 . 1 113 113 SER N N 15 116.821 0.000 . 1 . . . . . 113 SER N . 50825 1 213 . 1 . 1 114 114 HIS H H 1 8.253 0.000 . 1 . . . . . 114 HIS H . 50825 1 214 . 1 . 1 114 114 HIS N N 15 125.831 0.000 . 1 . . . . . 114 HIS N . 50825 1 stop_ save_ #################################### # Chemical shift isotope effects # #################################### save_chem_shift_isotope_effect_1 _Chem_shift_isotope_effect_list.Sf_category chem_shift_isotope_effect _Chem_shift_isotope_effect_list.Sf_framecode chem_shift_isotope_effect_1 _Chem_shift_isotope_effect_list.Entry_ID 50825 _Chem_shift_isotope_effect_list.ID 1 _Chem_shift_isotope_effect_list.Name S53C_YMA_Tm _Chem_shift_isotope_effect_list.Sample_condition_list_ID 1 _Chem_shift_isotope_effect_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_isotope_effect_list.Chem_shift_reference_ID . _Chem_shift_isotope_effect_list.Chem_shift_reference_label . _Chem_shift_isotope_effect_list.Isotope_effect_type . _Chem_shift_isotope_effect_list.Isotope_effect_val_units ppm _Chem_shift_isotope_effect_list.Details 'Corresponding pseudocontact shifts (PCSs) of the S53C YMA mutant tagged with the paramagnetic tag Tm-4R4S-DOTA-M8.' _Chem_shift_isotope_effect_list.Text_data_format text _Chem_shift_isotope_effect_list.Text_data ; 2,HN,0.12400,0.00000,LEU 16,HN,-0.03100,0.00000,GLU 17,HN,0.17000,0.00000,LEU 20,HN,0.06900,0.00000,ALA 21,HN,-0.06500,0.00000,LEU 22,HN,-0.12900,0.00000,ARG 23,HN,-0.02600,0.00000,LYS 24,HN,-0.01000,0.00000,LEU 25,HN,-0.11000,0.00000,SER 26,HN,-0.07700,0.00000,GLN 27,HN,-0.04500,0.00000,ILE 28,HN,-0.05200,0.00000,ALA 29,HN,-0.16700,0.00000,SER 30,HN,-0.07400,0.00000,GLY 31,HN,-0.08800,0.00000,GLY 33,HN,-0.04900,0.00000,GLU 34,HN,-0.04400,0.00000,GLN 35,HN,-0.06400,0.00000,ILE 36,HN,-0.04400,0.00000,GLN 37,HN,-0.00400,0.00000,ALA 38,HN,0.01300,0.00000,VAL 39,HN,0.02400,0.00000,ILE 40,HN,0.05600,0.00000,ASP 41,HN,0.11700,0.00000,ALA 42,HN,0.19200,0.00000,GLY 43,HN,0.21200,0.00000,ALA 44,HN,0.23200,0.00000,LEU 46,HN,0.65000,0.00000,ALA 47,HN,0.36400,0.00000,LEU 48,HN,0.50500,0.00000,VAL 65,HN,-0.48500,0.00000,ALA 66,HN,-0.61900,0.00000,LEU 67,HN,-0.67100,0.00000,SER 68,HN,-0.40600,0.00000,ASN 69,HN,-0.33000,0.00000,ILE 70,HN,-0.41400,0.00000,ALA 71,HN,-0.33000,0.00000,SER 72,HN,-0.25100,0.00000,GLY 73,HN,-0.16800,0.00000,GLY 75,HN,-0.11900,0.00000,GLU 76,HN,-0.10200,0.00000,GLN 77,HN,-0.19400,0.00000,LYS 78,HN,-0.36200,0.00000,GLN 79,HN,-0.12100,0.00000,ALA 80,HN,-0.14400,0.00000,VAL 81,HN,-0.20400,0.00000,LYS 82,HN,0.00100,0.00000,GLU 105,HN,-1.87300,0.00000,GLN 106,HN,-1.20000,0.00000,GLU 107,HN,-1.29800,0.00000,ALA 108,HN,-1.69500,0.00000,LEU 109,HN,-1.24100,0.00000,GLU 110,HN,-0.87600,0.00000,LYS 111,HN,-0.86400,0.00000,LEU 112,HN,-0.81200,0.00000,GLN 2,N,0.24800,0.00000,LEU 16,N,-0.05500,0.00000,GLU 17,N,0.11200,0.00000,LEU 20,N,0.00600,0.00000,ALA 21,N,-0.06400,0.00000,LEU 22,N,-0.17300,0.00000,ARG 23,N,-0.05600,0.00000,LYS 24,N,-0.05700,0.00000,LEU 25,N,-0.16000,0.00000,SER 26,N,-0.14100,0.00000,GLN 27,N,-0.10400,0.00000,ILE 28,N,0.18100,0.00000,ALA 29,N,-0.13400,0.00000,SER 30,N,-0.01400,0.00000,GLY 31,N,-0.04200,0.00000,GLY 33,N,-0.04400,0.00000,GLU 34,N,-0.09900,0.00000,GLN 35,N,-0.03300,0.00000,ILE 36,N,-0.02500,0.00000,GLN 37,N,0.03000,0.00000,ALA 38,N,0.08000,0.00000,VAL 39,N,0.04400,0.00000,ILE 40,N,0.06800,0.00000,ASP 41,N,0.15500,0.00000,ALA 42,N,0.25200,0.00000,GLY 43,N,0.36800,0.00000,ALA 44,N,0.35200,0.00000,LEU 46,N,0.76900,0.00000,ALA 47,N,0.37400,0.00000,LEU 48,N,0.35800,0.00000,VAL 65,N,-0.38100,0.00000,ALA 66,N,-0.56900,0.00000,LEU 67,N,-0.64300,0.00000,SER 68,N,-0.37800,0.00000,ASN 69,N,-0.24800,0.00000,ILE 70,N,-0.34400,0.00000,ALA 71,N,-0.38700,0.00000,SER 72,N,-0.21100,0.00000,GLY 73,N,-0.21200,0.00000,GLY 75,N,-0.08200,0.00000,GLU 76,N,-0.08500,0.00000,GLN 77,N,-0.19100,0.00000,LYS 78,N,-0.46200,0.00000,GLN 79,N,-0.10900,0.00000,ALA 80,N,-0.07900,0.00000,VAL 81,N,-0.07600,0.00000,LYS 82,N,0.12100,0.00000,GLU 105,N,-1.89300,0.00000,GLN 106,N,-1.18200,0.00000,GLU 107,N,-1.17200,0.00000,ALA 108,N,-1.46400,0.00000,LEU 109,N,-1.09400,0.00000,GLU 110,N,-0.75900,0.00000,LYS 111,N,-0.65300,0.00000,LEU 112,N,-0.65000,0.00000,GLN ; loop_ _Isotope_effect_experiment.Experiment_ID _Isotope_effect_experiment.Experiment_name _Isotope_effect_experiment.Sample_ID _Isotope_effect_experiment.Sample_label _Isotope_effect_experiment.Sample_state _Isotope_effect_experiment.Entry_ID _Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID 2 '2D 1H-15N HSQC' . . . 50825 1 3 '3D 1H-15N NOESY' . . . 50825 1 stop_ loop_ _Isotope_effect_software.Software_ID _Isotope_effect_software.Software_label _Isotope_effect_software.Method_ID _Isotope_effect_software.Method_label _Isotope_effect_software.Entry_ID _Isotope_effect_software.Chem_shift_isotope_effect_list_ID 1 $software_1 . . 50825 1 2 $software_2 . . 50825 1 stop_ save_