data_53470 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53470 _Entry.Title ; EcMscL WT 13C detected ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-09 _Entry.Accession_date 2025-12-09 _Entry.Last_release_date 2025-12-09 _Entry.Original_release_date 2025-12-09 _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 solid-state _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 Alexandra Kovinko . . . 0009-0007-3664-0594 53470 2 Chaowei Shi . . . 0000-0002-0024-1096 53470 3 Adam Lange . . . 0000-0002-7534-5973 53470 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53470 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 53470 '15N chemical shifts' 42 53470 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-01 . original BMRB . 53470 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53468 'EcMscL WT 1H detected' 53470 BMRB 53469 'EcMscL G22S 1H detected' 53470 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53470 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Atomic structure and dynamics of the mechanosensitive channel MscL from E. coli by cryo-EM and solid-state NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Alexandra Kovinko . . . . 53470 1 2 Chaowei Shi . . . . 53470 1 3 Adam Lange . . . . 53470 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53470 _Assembly.ID 1 _Assembly.Name 'MscL in Azolectin' _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 MscL 1 $entity_1 . . yes native no no . . . 53470 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53470 _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 ; MSIIKEFREFAMRGNVVDLA VGVIIGAAFGKIVSSLVADI IMPPLGLLIGGIDFKQFAVT LRDAQGDIPAVVMHYGVFIQ NVFDFLIVAFAIFMAIKLIN KLNRKKEEPAAAPAPTKEEV LLTEIRDLLKEQNNRSLEHH HHHH ; _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 144 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _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 . MET . 53470 1 2 . SER . 53470 1 3 . ILE . 53470 1 4 . ILE . 53470 1 5 . LYS . 53470 1 6 . GLU . 53470 1 7 . PHE . 53470 1 8 . ARG . 53470 1 9 . GLU . 53470 1 10 . PHE . 53470 1 11 . ALA . 53470 1 12 . MET . 53470 1 13 . ARG . 53470 1 14 . GLY . 53470 1 15 . ASN . 53470 1 16 . VAL . 53470 1 17 . VAL . 53470 1 18 . ASP . 53470 1 19 . LEU . 53470 1 20 . ALA . 53470 1 21 . VAL . 53470 1 22 . GLY . 53470 1 23 . VAL . 53470 1 24 . ILE . 53470 1 25 . ILE . 53470 1 26 . GLY . 53470 1 27 . ALA . 53470 1 28 . ALA . 53470 1 29 . PHE . 53470 1 30 . GLY . 53470 1 31 . LYS . 53470 1 32 . ILE . 53470 1 33 . VAL . 53470 1 34 . SER . 53470 1 35 . SER . 53470 1 36 . LEU . 53470 1 37 . VAL . 53470 1 38 . ALA . 53470 1 39 . ASP . 53470 1 40 . ILE . 53470 1 41 . ILE . 53470 1 42 . MET . 53470 1 43 . PRO . 53470 1 44 . PRO . 53470 1 45 . LEU . 53470 1 46 . GLY . 53470 1 47 . LEU . 53470 1 48 . LEU . 53470 1 49 . ILE . 53470 1 50 . GLY . 53470 1 51 . GLY . 53470 1 52 . ILE . 53470 1 53 . ASP . 53470 1 54 . PHE . 53470 1 55 . LYS . 53470 1 56 . GLN . 53470 1 57 . PHE . 53470 1 58 . ALA . 53470 1 59 . VAL . 53470 1 60 . THR . 53470 1 61 . LEU . 53470 1 62 . ARG . 53470 1 63 . ASP . 53470 1 64 . ALA . 53470 1 65 . GLN . 53470 1 66 . GLY . 53470 1 67 . ASP . 53470 1 68 . ILE . 53470 1 69 . PRO . 53470 1 70 . ALA . 53470 1 71 . VAL . 53470 1 72 . VAL . 53470 1 73 . MET . 53470 1 74 . HIS . 53470 1 75 . TYR . 53470 1 76 . GLY . 53470 1 77 . VAL . 53470 1 78 . PHE . 53470 1 79 . ILE . 53470 1 80 . GLN . 53470 1 81 . ASN . 53470 1 82 . VAL . 53470 1 83 . PHE . 53470 1 84 . ASP . 53470 1 85 . PHE . 53470 1 86 . LEU . 53470 1 87 . ILE . 53470 1 88 . VAL . 53470 1 89 . ALA . 53470 1 90 . PHE . 53470 1 91 . ALA . 53470 1 92 . ILE . 53470 1 93 . PHE . 53470 1 94 . MET . 53470 1 95 . ALA . 53470 1 96 . ILE . 53470 1 97 . LYS . 53470 1 98 . LEU . 53470 1 99 . ILE . 53470 1 100 . ASN . 53470 1 101 . LYS . 53470 1 102 . LEU . 53470 1 103 . ASN . 53470 1 104 . ARG . 53470 1 105 . LYS . 53470 1 106 . LYS . 53470 1 107 . GLU . 53470 1 108 . GLU . 53470 1 109 . PRO . 53470 1 110 . ALA . 53470 1 111 . ALA . 53470 1 112 . ALA . 53470 1 113 . PRO . 53470 1 114 . ALA . 53470 1 115 . PRO . 53470 1 116 . THR . 53470 1 117 . LYS . 53470 1 118 . GLU . 53470 1 119 . GLU . 53470 1 120 . VAL . 53470 1 121 . LEU . 53470 1 122 . LEU . 53470 1 123 . THR . 53470 1 124 . GLU . 53470 1 125 . ILE . 53470 1 126 . ARG . 53470 1 127 . ASP . 53470 1 128 . LEU . 53470 1 129 . LEU . 53470 1 130 . LYS . 53470 1 131 . GLU . 53470 1 132 . GLN . 53470 1 133 . ASN . 53470 1 134 . ASN . 53470 1 135 . ARG . 53470 1 136 . SER . 53470 1 137 . LEU . 53470 1 138 . GLU . 53470 1 139 . HIS . 53470 1 140 . HIS . 53470 1 141 . HIS . 53470 1 142 . HIS . 53470 1 143 . HIS . 53470 1 144 . HIS . 53470 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 53470 1 . SER 2 2 53470 1 . ILE 3 3 53470 1 . ILE 4 4 53470 1 . LYS 5 5 53470 1 . GLU 6 6 53470 1 . PHE 7 7 53470 1 . ARG 8 8 53470 1 . GLU 9 9 53470 1 . PHE 10 10 53470 1 . ALA 11 11 53470 1 . MET 12 12 53470 1 . ARG 13 13 53470 1 . GLY 14 14 53470 1 . ASN 15 15 53470 1 . VAL 16 16 53470 1 . VAL 17 17 53470 1 . ASP 18 18 53470 1 . LEU 19 19 53470 1 . ALA 20 20 53470 1 . VAL 21 21 53470 1 . GLY 22 22 53470 1 . VAL 23 23 53470 1 . ILE 24 24 53470 1 . ILE 25 25 53470 1 . GLY 26 26 53470 1 . ALA 27 27 53470 1 . ALA 28 28 53470 1 . PHE 29 29 53470 1 . GLY 30 30 53470 1 . LYS 31 31 53470 1 . ILE 32 32 53470 1 . VAL 33 33 53470 1 . SER 34 34 53470 1 . SER 35 35 53470 1 . LEU 36 36 53470 1 . VAL 37 37 53470 1 . ALA 38 38 53470 1 . ASP 39 39 53470 1 . ILE 40 40 53470 1 . ILE 41 41 53470 1 . MET 42 42 53470 1 . PRO 43 43 53470 1 . PRO 44 44 53470 1 . LEU 45 45 53470 1 . GLY 46 46 53470 1 . LEU 47 47 53470 1 . LEU 48 48 53470 1 . ILE 49 49 53470 1 . GLY 50 50 53470 1 . GLY 51 51 53470 1 . ILE 52 52 53470 1 . ASP 53 53 53470 1 . PHE 54 54 53470 1 . LYS 55 55 53470 1 . GLN 56 56 53470 1 . PHE 57 57 53470 1 . ALA 58 58 53470 1 . VAL 59 59 53470 1 . THR 60 60 53470 1 . LEU 61 61 53470 1 . ARG 62 62 53470 1 . ASP 63 63 53470 1 . ALA 64 64 53470 1 . GLN 65 65 53470 1 . GLY 66 66 53470 1 . ASP 67 67 53470 1 . ILE 68 68 53470 1 . PRO 69 69 53470 1 . ALA 70 70 53470 1 . VAL 71 71 53470 1 . VAL 72 72 53470 1 . MET 73 73 53470 1 . HIS 74 74 53470 1 . TYR 75 75 53470 1 . GLY 76 76 53470 1 . VAL 77 77 53470 1 . PHE 78 78 53470 1 . ILE 79 79 53470 1 . GLN 80 80 53470 1 . ASN 81 81 53470 1 . VAL 82 82 53470 1 . PHE 83 83 53470 1 . ASP 84 84 53470 1 . PHE 85 85 53470 1 . LEU 86 86 53470 1 . ILE 87 87 53470 1 . VAL 88 88 53470 1 . ALA 89 89 53470 1 . PHE 90 90 53470 1 . ALA 91 91 53470 1 . ILE 92 92 53470 1 . PHE 93 93 53470 1 . MET 94 94 53470 1 . ALA 95 95 53470 1 . ILE 96 96 53470 1 . LYS 97 97 53470 1 . LEU 98 98 53470 1 . ILE 99 99 53470 1 . ASN 100 100 53470 1 . LYS 101 101 53470 1 . LEU 102 102 53470 1 . ASN 103 103 53470 1 . ARG 104 104 53470 1 . LYS 105 105 53470 1 . LYS 106 106 53470 1 . GLU 107 107 53470 1 . GLU 108 108 53470 1 . PRO 109 109 53470 1 . ALA 110 110 53470 1 . ALA 111 111 53470 1 . ALA 112 112 53470 1 . PRO 113 113 53470 1 . ALA 114 114 53470 1 . PRO 115 115 53470 1 . THR 116 116 53470 1 . LYS 117 117 53470 1 . GLU 118 118 53470 1 . GLU 119 119 53470 1 . VAL 120 120 53470 1 . LEU 121 121 53470 1 . LEU 122 122 53470 1 . THR 123 123 53470 1 . GLU 124 124 53470 1 . ILE 125 125 53470 1 . ARG 126 126 53470 1 . ASP 127 127 53470 1 . LEU 128 128 53470 1 . LEU 129 129 53470 1 . LYS 130 130 53470 1 . GLU 131 131 53470 1 . GLN 132 132 53470 1 . ASN 133 133 53470 1 . ASN 134 134 53470 1 . ARG 135 135 53470 1 . SER 136 136 53470 1 . LEU 137 137 53470 1 . GLU 138 138 53470 1 . HIS 139 139 53470 1 . HIS 140 140 53470 1 . HIS 141 141 53470 1 . HIS 142 142 53470 1 . HIS 143 143 53470 1 . HIS 144 144 53470 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 53470 _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 . . . . . . . . . . . mscL . 53470 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 53470 _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 . . . plasmid . . pET21 . . 'C terminal HIS6tag' 53470 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53470 _Sample.ID 1 _Sample.Name 'EcMscL WT' _Sample.Type 'membrane protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 DSS 'natural abundance' . . . . . . 3 2 4 % . . . . 53470 1 2 Azolectin 'natural abundance' . . . . . . 45 30 60 '% w/w' . . . . 53470 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 53470 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53470 1 5 MscL '[U-13C; U-15N]' . . 1 $entity_1 . . 45 30 60 '% w/w' . . . . 53470 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 53470 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Wild Type' _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 7.4 . pH 53470 1 pressure 1 . atm 53470 1 temperature 277 . K 53470 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53470 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53470 1 'peak picking' . 53470 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53470 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53470 2 processing . 53470 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 53470 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz Bruker' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 53470 _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 13C/13C PDSD' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 2 '2D NCA' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 3 '2D NCO' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 4 '3D NCACO' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 5 '3D NCOCA' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 6 '3D NCACX' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 7 '3D NCACB' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 8 '3D CONCA' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 9 '3D HCOCACB' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 10 '3D CANCOCA' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 11 '3D NCOCACB' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 1 12 '3D NCOCX' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53470 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 53470 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'MscL WT 13C detected' _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 na indirect 0.251449530 . . . . . 53470 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 53470 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 53470 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'EcMscL WT 13C detected' _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 13C/13C PDSD' . . . 53470 1 2 '2D NCA' . . . 53470 1 3 '2D NCO' . . . 53470 1 4 '3D NCACO' . . . 53470 1 5 '3D NCOCA' . . . 53470 1 6 '3D NCACX' . . . 53470 1 7 '3D NCACB' . . . 53470 1 8 '3D CONCA' . . . 53470 1 9 '3D HCOCACB' . . . 53470 1 10 '3D CANCOCA' . . . 53470 1 11 '3D NCOCACB' . . . 53470 1 12 '3D NCOCX' . . . 53470 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 . . 53470 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 20 20 ALA CA C 13 55.58 . . . . . . . . 20 Ala CA . 53470 1 2 . 1 . 1 21 21 VAL C C 13 178.048 . . . . . . . . 21 Val CO . 53470 1 3 . 1 . 1 21 21 VAL CA C 13 67.1983 . . . . . . . . 21 Val CA . 53470 1 4 . 1 . 1 21 21 VAL CB C 13 31.407 . . . . . . . . 21 Val CB . 53470 1 5 . 1 . 1 21 21 VAL N N 15 119.633 . . . . . . . . 21 Val N . 53470 1 6 . 1 . 1 22 22 GLY CA C 13 47.8436 . . . . . . . . 22 Gly CA . 53470 1 7 . 1 . 1 22 22 GLY N N 15 106.688 . . . . . . . . 22 Gly N . 53470 1 8 . 1 . 1 23 23 VAL CA C 13 66.381 . . . . . . . . 23 Val CA . 53470 1 9 . 1 . 1 26 26 GLY CA C 13 47.1309 . . . . . . . . 26 Gly CA . 53470 1 10 . 1 . 1 27 27 ALA CA C 13 54.5006 . . . . . . . . 27 Ala CA . 53470 1 11 . 1 . 1 33 33 VAL C C 13 177.264 . . . . . . . . 33 Val CO . 53470 1 12 . 1 . 1 33 33 VAL CA C 13 67.0065 . . . . . . . . 33 Val CA . 53470 1 13 . 1 . 1 33 33 VAL CB C 13 31.2697 . . . . . . . . 33 Val CB . 53470 1 14 . 1 . 1 33 33 VAL N N 15 119.702 . . . . . . . . 33 Val N . 53470 1 15 . 1 . 1 34 34 SER CA C 13 62.4876 . . . . . . . . 34 Ser CA . 53470 1 16 . 1 . 1 34 34 SER CB C 13 62.45 . . . . . . . . 34 Ser CB . 53470 1 17 . 1 . 1 34 34 SER N N 15 113.994 . . . . . . . . 34 Ser N . 53470 1 18 . 1 . 1 35 35 SER CA C 13 59.5401 . . . . . . . . 35 Ser CA . 53470 1 19 . 1 . 1 35 35 SER N N 15 113.999 . . . . . . . . 35 Ser N . 53470 1 20 . 1 . 1 37 37 VAL CA C 13 67.0382 . . . . . . . . 37 Val CA . 53470 1 21 . 1 . 1 38 38 ALA CA C 13 55.4019 . . . . . . . . 38 Ala CA . 53470 1 22 . 1 . 1 43 43 PRO CA C 13 67.0022 . . . . . . . . 43 Pro CA . 53470 1 23 . 1 . 1 43 43 PRO CB C 13 29.637 . . . . . . . . 43 Pro CB . 53470 1 24 . 1 . 1 43 43 PRO CG C 13 27.4136 . . . . . . . . 43 Pro CG . 53470 1 25 . 1 . 1 43 43 PRO CD C 13 50.2171 . . . . . . . . 43 Pro CD . 53470 1 26 . 1 . 1 44 44 PRO CA C 13 65.7797 . . . . . . . . 44 Pro CA . 53470 1 27 . 1 . 1 44 44 PRO CB C 13 30.7698 . . . . . . . . 44 Pro CB . 53470 1 28 . 1 . 1 44 44 PRO CG C 13 28.402 . . . . . . . . 44 Pro CG . 53470 1 29 . 1 . 1 44 44 PRO CD C 13 51.1705 . . . . . . . . 44 Pro CD . 53470 1 30 . 1 . 1 44 44 PRO N N 15 132.51 . . . . . . . . 44 Pro N . 53470 1 31 . 1 . 1 45 45 LEU CA C 13 58.335 . . . . . . . . 45 Leu CA . 53470 1 32 . 1 . 1 46 46 GLY CA C 13 47.245 . . . . . . . . 46 Gly CA . 53470 1 33 . 1 . 1 57 57 PHE C C 13 174.238 . . . . . . . . 57 Phe CO . 53470 1 34 . 1 . 1 57 57 PHE CA C 13 58.1965 . . . . . . . . 57 Phe CA . 53470 1 35 . 1 . 1 57 57 PHE CB C 13 38.286 . . . . . . . . 57 Phe CB . 53470 1 36 . 1 . 1 58 58 ALA C C 13 175.437 . . . . . . . . 58 Ala CO . 53470 1 37 . 1 . 1 58 58 ALA CA C 13 51.7073 . . . . . . . . 58 Ala CA . 53470 1 38 . 1 . 1 58 58 ALA CB C 13 23.032 . . . . . . . . 58 Ala CB . 53470 1 39 . 1 . 1 58 58 ALA N N 15 129.468 . . . . . . . . 58 Ala N . 53470 1 40 . 1 . 1 59 59 VAL C C 13 173.737 . . . . . . . . 59 Val CO . 53470 1 41 . 1 . 1 59 59 VAL CA C 13 59.7036 . . . . . . . . 59 Val CA . 53470 1 42 . 1 . 1 59 59 VAL CB C 13 35.6563 . . . . . . . . 59 Val CB . 53470 1 43 . 1 . 1 59 59 VAL CG1 C 13 22.0033 . . . . . . . . 59 Val CG1 . 53470 1 44 . 1 . 1 59 59 VAL N N 15 116.608 . . . . . . . . 59 Val N . 53470 1 45 . 1 . 1 60 60 THR C C 13 173.663 . . . . . . . . 60 Thr CO . 53470 1 46 . 1 . 1 60 60 THR CA C 13 63.4583 . . . . . . . . 60 Thr CA . 53470 1 47 . 1 . 1 60 60 THR CB C 13 68.2939 . . . . . . . . 60 Thr CB . 53470 1 48 . 1 . 1 60 60 THR CG2 C 13 22.2065 . . . . . . . . 60 Thr CG2 . 53470 1 49 . 1 . 1 60 60 THR N N 15 127.08 . . . . . . . . 60 Thr N . 53470 1 50 . 1 . 1 61 61 LEU C C 13 175.81 . . . . . . . . 61 Leu CO . 53470 1 51 . 1 . 1 61 61 LEU CA C 13 55.3151 . . . . . . . . 61 Leu CA . 53470 1 52 . 1 . 1 61 61 LEU CB C 13 42.7415 . . . . . . . . 61 Leu CB . 53470 1 53 . 1 . 1 61 61 LEU CG C 13 27.2037 . . . . . . . . 61 Leu CG . 53470 1 54 . 1 . 1 61 61 LEU CD1 C 13 26.2357 . . . . . . . . 61 Leu CD1 . 53470 1 55 . 1 . 1 61 61 LEU CD2 C 13 22.851 . . . . . . . . 61 Leu CD2 . 53470 1 56 . 1 . 1 61 61 LEU N N 15 126.987 . . . . . . . . 61 Leu N . 53470 1 57 . 1 . 1 62 62 ARG C C 13 174.404 . . . . . . . . 62 Arg CO . 53470 1 58 . 1 . 1 62 62 ARG CA C 13 56.1113 . . . . . . . . 62 Arg CA . 53470 1 59 . 1 . 1 62 62 ARG CB C 13 34.0984 . . . . . . . . 62 Arg CB . 53470 1 60 . 1 . 1 62 62 ARG N N 15 116.895 . . . . . . . . 62 Arg N . 53470 1 61 . 1 . 1 63 63 ASP C C 13 177.049 . . . . . . . . 63 Asp CO . 53470 1 62 . 1 . 1 63 63 ASP CA C 13 54.6686 . . . . . . . . 63 Asp CA . 53470 1 63 . 1 . 1 63 63 ASP CB C 13 41.2893 . . . . . . . . 63 Asp CB . 53470 1 64 . 1 . 1 63 63 ASP CG C 13 179.526 . . . . . . . . 63 Asp CG . 53470 1 65 . 1 . 1 63 63 ASP N N 15 126.936 . . . . . . . . 63 Asp N . 53470 1 66 . 1 . 1 64 64 ALA C C 13 177.4 . . . . . . . . 64 Ala CO . 53470 1 67 . 1 . 1 64 64 ALA CA C 13 53.038 . . . . . . . . 64 Ala CA . 53470 1 68 . 1 . 1 64 64 ALA CB C 13 19.3187 . . . . . . . . 64 Ala CB . 53470 1 69 . 1 . 1 64 64 ALA N N 15 124.049 . . . . . . . . 64 Ala N . 53470 1 70 . 1 . 1 65 65 GLN CA C 13 54.1328 . . . . . . . . 65 Gln CA . 53470 1 71 . 1 . 1 65 65 GLN CB C 13 30.6058 . . . . . . . . 65 Gln CB . 53470 1 72 . 1 . 1 65 65 GLN CG C 13 33.0882 . . . . . . . . 65 Gln CG . 53470 1 73 . 1 . 1 65 65 GLN N N 15 121.31 . . . . . . . . 65 Gln N . 53470 1 74 . 1 . 1 66 66 GLY C C 13 175.185 . . . . . . . . 66 Gly CO . 53470 1 75 . 1 . 1 66 66 GLY CA C 13 47.0853 . . . . . . . . 66 Gly CA . 53470 1 76 . 1 . 1 67 67 ASP C C 13 175.822 . . . . . . . . 67 Asp CO . 53470 1 77 . 1 . 1 67 67 ASP CA C 13 54.538 . . . . . . . . 67 Asp CA . 53470 1 78 . 1 . 1 67 67 ASP CB C 13 40.7796 . . . . . . . . 67 Asp CB . 53470 1 79 . 1 . 1 67 67 ASP CG C 13 180.525 . . . . . . . . 67 Asp CG . 53470 1 80 . 1 . 1 67 67 ASP N N 15 127.202 . . . . . . . . 67 Asp N . 53470 1 81 . 1 . 1 68 68 ILE C C 13 174.452 . . . . . . . . 68 Ile CO . 53470 1 82 . 1 . 1 68 68 ILE CA C 13 58.609 . . . . . . . . 68 Ile CA . 53470 1 83 . 1 . 1 68 68 ILE CB C 13 37.6049 . . . . . . . . 68 Ile CB . 53470 1 84 . 1 . 1 68 68 ILE CG1 C 13 27.3276 . . . . . . . . 68 Ile CG1 . 53470 1 85 . 1 . 1 68 68 ILE CG2 C 13 16.8513 . . . . . . . . 68 Ile CG2 . 53470 1 86 . 1 . 1 68 68 ILE CD1 C 13 12.2597 . . . . . . . . 68 Ile CD1 . 53470 1 87 . 1 . 1 68 68 ILE N N 15 124.97 . . . . . . . . 68 Ile N . 53470 1 88 . 1 . 1 69 69 PRO C C 13 177.291 . . . . . . . . 69 Pro CO . 53470 1 89 . 1 . 1 69 69 PRO CA C 13 62.1598 . . . . . . . . 69 Pro CA . 53470 1 90 . 1 . 1 69 69 PRO CB C 13 32.9142 . . . . . . . . 69 Pro CB . 53470 1 91 . 1 . 1 69 69 PRO CG C 13 27.2173 . . . . . . . . 69 Pro CG . 53470 1 92 . 1 . 1 69 69 PRO CD C 13 51.2099 . . . . . . . . 69 Pro CD . 53470 1 93 . 1 . 1 69 69 PRO N N 15 138.285 . . . . . . . . 69 Pro N . 53470 1 94 . 1 . 1 70 70 ALA C C 13 177.495 . . . . . . . . 70 Ala CO . 53470 1 95 . 1 . 1 70 70 ALA CA C 13 52.2619 . . . . . . . . 70 Ala CA . 53470 1 96 . 1 . 1 70 70 ALA CB C 13 19.5317 . . . . . . . . 70 Ala CB . 53470 1 97 . 1 . 1 70 70 ALA N N 15 122.695 . . . . . . . . 70 Ala N . 53470 1 98 . 1 . 1 71 71 VAL C C 13 174.953 . . . . . . . . 71 Val CO . 53470 1 99 . 1 . 1 71 71 VAL CA C 13 62.4625 . . . . . . . . 71 Val CA . 53470 1 100 . 1 . 1 71 71 VAL CB C 13 32.526 . . . . . . . . 71 Val CB . 53470 1 101 . 1 . 1 71 71 VAL CG1 C 13 22.3023 . . . . . . . . 71 Val CG1 . 53470 1 102 . 1 . 1 71 71 VAL CG2 C 13 20.5107 . . . . . . . . 71 Val CG2 . 53470 1 103 . 1 . 1 71 71 VAL N N 15 123.255 . . . . . . . . 71 Val N . 53470 1 104 . 1 . 1 72 72 VAL C C 13 174.037 . . . . . . . . 72 Val CO . 53470 1 105 . 1 . 1 72 72 VAL CA C 13 60.6888 . . . . . . . . 72 Val CA . 53470 1 106 . 1 . 1 72 72 VAL CB C 13 35.7539 . . . . . . . . 72 Val CB . 53470 1 107 . 1 . 1 72 72 VAL CG1 C 13 20.9478 . . . . . . . . 72 Val CG1 . 53470 1 108 . 1 . 1 72 72 VAL N N 15 129.213 . . . . . . . . 72 Val N . 53470 1 109 . 1 . 1 73 73 MET CA C 13 54.2939 . . . . . . . . 73 Met CA . 53470 1 110 . 1 . 1 73 73 MET CB C 13 35.1237 . . . . . . . . 73 Met CB . 53470 1 111 . 1 . 1 73 73 MET N N 15 123.974 . . . . . . . . 73 Met N . 53470 1 112 . 1 . 1 74 74 HIS CA C 13 56.0995 . . . . . . . . 74 His CA . 53470 1 113 . 1 . 1 75 75 TYR C C 13 176.79 . . . . . . . . 75 Tyr CO . 53470 1 114 . 1 . 1 75 75 TYR CA C 13 59.842 . . . . . . . . 75 Tyr CA . 53470 1 115 . 1 . 1 75 75 TYR CB C 13 38.318 . . . . . . . . 75 Tyr CB . 53470 1 116 . 1 . 1 75 75 TYR N N 15 118.154 . . . . . . . . 75 Tyr N . 53470 1 117 . 1 . 1 76 76 GLY C C 13 175.663 . . . . . . . . 76 Gly CO . 53470 1 118 . 1 . 1 76 76 GLY CA C 13 47.686 . . . . . . . . 76 Gly CA . 53470 1 119 . 1 . 1 76 76 GLY N N 15 111.607 . . . . . . . . 76 Gly N . 53470 1 120 . 1 . 1 77 77 VAL C C 13 177.716 . . . . . . . . 77 Val CO . 53470 1 121 . 1 . 1 77 77 VAL CA C 13 66.6056 . . . . . . . . 77 Val CA . 53470 1 122 . 1 . 1 77 77 VAL CB C 13 31.7693 . . . . . . . . 77 Val CB . 53470 1 123 . 1 . 1 77 77 VAL CG1 C 13 23.074 . . . . . . . . 77 Val CG1 . 53470 1 124 . 1 . 1 77 77 VAL CG2 C 13 21.702 . . . . . . . . 77 Val CG2 . 53470 1 125 . 1 . 1 77 77 VAL N N 15 122.383 . . . . . . . . 77 Val N . 53470 1 126 . 1 . 1 78 78 PHE C C 13 176.837 . . . . . . . . 78 Phe CO . 53470 1 127 . 1 . 1 78 78 PHE CA C 13 61.8022 . . . . . . . . 78 Phe CA . 53470 1 128 . 1 . 1 78 78 PHE CB C 13 38.286 . . . . . . . . 78 Phe CB . 53470 1 129 . 1 . 1 78 78 PHE N N 15 119.275 . . . . . . . . 78 Phe N . 53470 1 130 . 1 . 1 79 79 ILE C C 13 177.338 . . . . . . . . 79 Ile CO . 53470 1 131 . 1 . 1 79 79 ILE CA C 13 65.161 . . . . . . . . 79 Ile CA . 53470 1 132 . 1 . 1 79 79 ILE CB C 13 37.1823 . . . . . . . . 79 Ile CB . 53470 1 133 . 1 . 1 79 79 ILE CG1 C 13 30.5938 . . . . . . . . 79 Ile CG1 . 53470 1 134 . 1 . 1 79 79 ILE CG2 C 13 17.644 . . . . . . . . 79 Ile CG2 . 53470 1 135 . 1 . 1 79 79 ILE CD1 C 13 14.484 . . . . . . . . 79 Ile CD1 . 53470 1 136 . 1 . 1 79 79 ILE N N 15 117.577 . . . . . . . . 79 Ile N . 53470 1 137 . 1 . 1 80 80 GLN C C 13 177.513 . . . . . . . . 80 Gln CO . 53470 1 138 . 1 . 1 80 80 GLN CA C 13 59.0604 . . . . . . . . 80 Gln CA . 53470 1 139 . 1 . 1 80 80 GLN N N 15 119.285 . . . . . . . . 80 Gln N . 53470 1 140 . 1 . 1 81 81 ASN CA C 13 56.1103 . . . . . . . . 81 Asn CA . 53470 1 141 . 1 . 1 81 81 ASN CB C 13 37.503 . . . . . . . . 81 Asn CB . 53470 1 142 . 1 . 1 81 81 ASN N N 15 116.349 . . . . . . . . 81 Asn N . 53470 1 143 . 1 . 1 82 82 VAL CA C 13 67.136 . . . . . . . . 82 Val CA . 53470 1 144 . 1 . 1 113 113 PRO C C 13 176.373 . . . . . . . . 113 Pro CO . 53470 1 145 . 1 . 1 113 113 PRO CA C 13 62.6865 . . . . . . . . 113 Pro CA . 53470 1 146 . 1 . 1 113 113 PRO CG C 13 27.4073 . . . . . . . . 113 Pro CG . 53470 1 147 . 1 . 1 114 114 ALA C C 13 175.498 . . . . . . . . 114 Ala CO . 53470 1 148 . 1 . 1 114 114 ALA CA C 13 50.0559 . . . . . . . . 114 Ala CA . 53470 1 149 . 1 . 1 114 114 ALA CB C 13 17.888 . . . . . . . . 114 Ala CB . 53470 1 150 . 1 . 1 114 114 ALA N N 15 126.186 . . . . . . . . 114 Ala N . 53470 1 151 . 1 . 1 115 115 PRO C C 13 177.544 . . . . . . . . 115 Pro CO . 53470 1 152 . 1 . 1 115 115 PRO CA C 13 62.5781 . . . . . . . . 115 Pro CA . 53470 1 153 . 1 . 1 115 115 PRO CB C 13 32.1869 . . . . . . . . 115 Pro CB . 53470 1 154 . 1 . 1 115 115 PRO CG C 13 27.4073 . . . . . . . . 115 Pro CG . 53470 1 155 . 1 . 1 115 115 PRO CD C 13 50.3593 . . . . . . . . 115 Pro CD . 53470 1 156 . 1 . 1 115 115 PRO N N 15 136.232 . . . . . . . . 115 Pro N . 53470 1 157 . 1 . 1 116 116 THR C C 13 175.293 . . . . . . . . 116 Thr CO . 53470 1 158 . 1 . 1 116 116 THR CA C 13 60.8941 . . . . . . . . 116 Thr CA . 53470 1 159 . 1 . 1 116 116 THR CB C 13 70.6838 . . . . . . . . 116 Thr CB . 53470 1 160 . 1 . 1 116 116 THR CG2 C 13 22.255 . . . . . . . . 116 Thr CG2 . 53470 1 161 . 1 . 1 116 116 THR N N 15 114.439 . . . . . . . . 116 Thr N . 53470 1 162 . 1 . 1 117 117 LYS C C 13 180.154 . . . . . . . . 117 Lys CO . 53470 1 163 . 1 . 1 117 117 LYS CA C 13 59.1759 . . . . . . . . 117 Lys CA . 53470 1 164 . 1 . 1 117 117 LYS CB C 13 31.6332 . . . . . . . . 117 Lys CB . 53470 1 165 . 1 . 1 117 117 LYS CG C 13 25.0677 . . . . . . . . 117 Lys CG . 53470 1 166 . 1 . 1 117 117 LYS CD C 13 28.4431 . . . . . . . . 117 Lys CD . 53470 1 167 . 1 . 1 117 117 LYS N N 15 120.576 . . . . . . . . 117 Lys N . 53470 1 168 . 1 . 1 118 118 GLU C C 13 177.699 . . . . . . . . 118 Glu CO . 53470 1 169 . 1 . 1 118 118 GLU CA C 13 61.4975 . . . . . . . . 118 Glu CA . 53470 1 170 . 1 . 1 118 118 GLU CB C 13 28.2815 . . . . . . . . 118 Glu CB . 53470 1 171 . 1 . 1 118 118 GLU CG C 13 37.355 . . . . . . . . 118 Glu CG . 53470 1 172 . 1 . 1 118 118 GLU N N 15 118.4 . . . . . . . . 118 Glu N . 53470 1 173 . 1 . 1 119 119 GLU C C 13 179.788 . . . . . . . . 119 Glu CO . 53470 1 174 . 1 . 1 119 119 GLU CA C 13 60.0016 . . . . . . . . 119 Glu CA . 53470 1 175 . 1 . 1 119 119 GLU CB C 13 29.4967 . . . . . . . . 119 Glu CB . 53470 1 176 . 1 . 1 119 119 GLU N N 15 120.874 . . . . . . . . 119 Glu N . 53470 1 177 . 1 . 1 120 120 VAL C C 13 179.343 . . . . . . . . 120 Val CO . 53470 1 178 . 1 . 1 120 120 VAL CA C 13 67.1171 . . . . . . . . 120 Val CA . 53470 1 179 . 1 . 1 120 120 VAL CB C 13 31.781 . . . . . . . . 120 Val CB . 53470 1 180 . 1 . 1 120 120 VAL CG1 C 13 22.772 . . . . . . . . 120 Val CG1 . 53470 1 181 . 1 . 1 120 120 VAL CG2 C 13 21.197 . . . . . . . . 120 Val CG2 . 53470 1 182 . 1 . 1 120 120 VAL N N 15 122.431 . . . . . . . . 120 Val N . 53470 1 183 . 1 . 1 121 121 LEU C C 13 179.221 . . . . . . . . 121 Leu CO . 53470 1 184 . 1 . 1 121 121 LEU CA C 13 58.2372 . . . . . . . . 121 Leu CA . 53470 1 185 . 1 . 1 121 121 LEU CB C 13 43.5005 . . . . . . . . 121 Leu CB . 53470 1 186 . 1 . 1 121 121 LEU N N 15 121.421 . . . . . . . . 121 Leu N . 53470 1 187 . 1 . 1 122 122 LEU C C 13 178.649 . . . . . . . . 122 Leu CO . 53470 1 188 . 1 . 1 122 122 LEU CA C 13 57.9632 . . . . . . . . 122 Leu CA . 53470 1 189 . 1 . 1 122 122 LEU CB C 13 43.528 . . . . . . . . 122 Leu CB . 53470 1 190 . 1 . 1 122 122 LEU N N 15 117.98 . . . . . . . . 122 Leu N . 53470 1 191 . 1 . 1 123 123 THR C C 13 174.853 . . . . . . . . 123 Thr CO . 53470 1 192 . 1 . 1 123 123 THR CA C 13 67.4779 . . . . . . . . 123 Thr CA . 53470 1 193 . 1 . 1 123 123 THR CB C 13 68.5458 . . . . . . . . 123 Thr CB . 53470 1 194 . 1 . 1 123 123 THR CG2 C 13 21.1589 . . . . . . . . 123 Thr CG2 . 53470 1 195 . 1 . 1 123 123 THR N N 15 117.008 . . . . . . . . 123 Thr N . 53470 1 196 . 1 . 1 124 124 GLU C C 13 179.703 . . . . . . . . 124 Glu CO . 53470 1 197 . 1 . 1 124 124 GLU CA C 13 59.9993 . . . . . . . . 124 Glu CA . 53470 1 198 . 1 . 1 124 124 GLU CB C 13 29.8734 . . . . . . . . 124 Glu CB . 53470 1 199 . 1 . 1 124 124 GLU CG C 13 32.139 . . . . . . . . 124 Glu CG . 53470 1 200 . 1 . 1 124 124 GLU CD C 13 183.235 . . . . . . . . 124 Glu CD . 53470 1 201 . 1 . 1 124 124 GLU N N 15 121.881 . . . . . . . . 124 Glu N . 53470 1 202 . 1 . 1 125 125 ILE C C 13 176.34 . . . . . . . . 125 Ile CO . 53470 1 203 . 1 . 1 125 125 ILE CA C 13 66.2729 . . . . . . . . 125 Ile CA . 53470 1 204 . 1 . 1 125 125 ILE CB C 13 38.2351 . . . . . . . . 125 Ile CB . 53470 1 205 . 1 . 1 125 125 ILE CG1 C 13 30.5938 . . . . . . . . 125 Ile CG1 . 53470 1 206 . 1 . 1 125 125 ILE CG2 C 13 15.7079 . . . . . . . . 125 Ile CG2 . 53470 1 207 . 1 . 1 125 125 ILE CD1 C 13 14.484 . . . . . . . . 125 Ile CD1 . 53470 1 208 . 1 . 1 125 125 ILE N N 15 120.147 . . . . . . . . 125 Ile N . 53470 1 209 . 1 . 1 126 126 ARG CA C 13 60.533 . . . . . . . . 126 Arg CA . 53470 1 210 . 1 . 1 126 126 ARG CB C 13 27.555 . . . . . . . . 126 Arg CB . 53470 1 211 . 1 . 1 126 126 ARG N N 15 120.402 . . . . . . . . 126 Arg N . 53470 1 212 . 1 . 1 127 127 ASP CA C 13 57.8565 . . . . . . . . 127 Asp CA . 53470 1 213 . 1 . 1 127 127 ASP N N 15 119.839 . . . . . . . . 127 Asp N . 53470 1 stop_ save_