data_51432 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51432 _Entry.Title ; Bcl-xl-delC UV exposed assigned chemical shifts used for TALOS calculation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-06 _Entry.Accession_date 2022-05-06 _Entry.Last_release_date 2022-05-06 _Entry.Original_release_date 2022-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pushpa Mishra . . . . 51432 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51432 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 51432 '15N chemical shifts' 60 51432 '1H chemical shifts' 60 51432 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 . . 2023-02-07 2022-05-06 update BMRB 'update entry citation' 51432 1 . . 2022-05-17 2022-05-06 original author 'original release' 51432 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51432 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36597005 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Effect of UV Stress on the Structure and Function of Pro-apoptotic Bid and Anti-apoptotic Bcl-xl proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full 'Chembiochem : a European journal of chemical biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 e202200682 _Citation.Page_last e202200682 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Akash Bera . . . . 51432 1 2 Suraj Singh . . . . 51432 1 3 Jacinta D'Souza . . . . 51432 1 4 Ramakrishna Hosur . . . . 51432 1 5 Pushpa Mishra . . . . 51432 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51432 _Assembly.ID 1 _Assembly.Name Bcl-xl _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 Bcl-xl 1 $entity_1 . . yes native no no . . . 51432 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51432 _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 ; MSQSNRELVVDFLSYKLSQK GYSWSQFSDVEENRTEAPEG TESEAVKQALREAGDEFELR YRRAFSDLTSQLHITPGTAY QSFEQVVNELFRDGVNWGRI VAFFSFGGALCVESVDKEMQ VLVSRIAAWMATYLNDHLEP WIQENGGWDTFVELYGNNAA AESRKGQERLE ; _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 171 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state reduced _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 . 51432 1 2 . SER . 51432 1 3 . GLN . 51432 1 4 . SER . 51432 1 5 . ASN . 51432 1 6 . ARG . 51432 1 7 . GLU . 51432 1 8 . LEU . 51432 1 9 . VAL . 51432 1 10 . VAL . 51432 1 11 . ASP . 51432 1 12 . PHE . 51432 1 13 . LEU . 51432 1 14 . SER . 51432 1 15 . TYR . 51432 1 16 . LYS . 51432 1 17 . LEU . 51432 1 18 . SER . 51432 1 19 . GLN . 51432 1 20 . LYS . 51432 1 21 . GLY . 51432 1 22 . TYR . 51432 1 23 . SER . 51432 1 24 . TRP . 51432 1 25 . SER . 51432 1 26 . GLN . 51432 1 27 . PHE . 51432 1 28 . SER . 51432 1 29 . ASP . 51432 1 30 . VAL . 51432 1 31 . GLU . 51432 1 32 . GLU . 51432 1 33 . ASN . 51432 1 34 . ARG . 51432 1 35 . THR . 51432 1 36 . GLU . 51432 1 37 . ALA . 51432 1 38 . PRO . 51432 1 39 . GLU . 51432 1 40 . GLY . 51432 1 41 . THR . 51432 1 42 . GLU . 51432 1 43 . SER . 51432 1 44 . GLU . 51432 1 45 . ALA . 51432 1 46 . VAL . 51432 1 47 . LYS . 51432 1 48 . GLN . 51432 1 49 . ALA . 51432 1 50 . LEU . 51432 1 51 . ARG . 51432 1 52 . GLU . 51432 1 53 . ALA . 51432 1 54 . GLY . 51432 1 55 . ASP . 51432 1 56 . GLU . 51432 1 57 . PHE . 51432 1 58 . GLU . 51432 1 59 . LEU . 51432 1 60 . ARG . 51432 1 61 . TYR . 51432 1 62 . ARG . 51432 1 63 . ARG . 51432 1 64 . ALA . 51432 1 65 . PHE . 51432 1 66 . SER . 51432 1 67 . ASP . 51432 1 68 . LEU . 51432 1 69 . THR . 51432 1 70 . SER . 51432 1 71 . GLN . 51432 1 72 . LEU . 51432 1 73 . HIS . 51432 1 74 . ILE . 51432 1 75 . THR . 51432 1 76 . PRO . 51432 1 77 . GLY . 51432 1 78 . THR . 51432 1 79 . ALA . 51432 1 80 . TYR . 51432 1 81 . GLN . 51432 1 82 . SER . 51432 1 83 . PHE . 51432 1 84 . GLU . 51432 1 85 . GLN . 51432 1 86 . VAL . 51432 1 87 . VAL . 51432 1 88 . ASN . 51432 1 89 . GLU . 51432 1 90 . LEU . 51432 1 91 . PHE . 51432 1 92 . ARG . 51432 1 93 . ASP . 51432 1 94 . GLY . 51432 1 95 . VAL . 51432 1 96 . ASN . 51432 1 97 . TRP . 51432 1 98 . GLY . 51432 1 99 . ARG . 51432 1 100 . ILE . 51432 1 101 . VAL . 51432 1 102 . ALA . 51432 1 103 . PHE . 51432 1 104 . PHE . 51432 1 105 . SER . 51432 1 106 . PHE . 51432 1 107 . GLY . 51432 1 108 . GLY . 51432 1 109 . ALA . 51432 1 110 . LEU . 51432 1 111 . CYS . 51432 1 112 . VAL . 51432 1 113 . GLU . 51432 1 114 . SER . 51432 1 115 . VAL . 51432 1 116 . ASP . 51432 1 117 . LYS . 51432 1 118 . GLU . 51432 1 119 . MET . 51432 1 120 . GLN . 51432 1 121 . VAL . 51432 1 122 . LEU . 51432 1 123 . VAL . 51432 1 124 . SER . 51432 1 125 . ARG . 51432 1 126 . ILE . 51432 1 127 . ALA . 51432 1 128 . ALA . 51432 1 129 . TRP . 51432 1 130 . MET . 51432 1 131 . ALA . 51432 1 132 . THR . 51432 1 133 . TYR . 51432 1 134 . LEU . 51432 1 135 . ASN . 51432 1 136 . ASP . 51432 1 137 . HIS . 51432 1 138 . LEU . 51432 1 139 . GLU . 51432 1 140 . PRO . 51432 1 141 . TRP . 51432 1 142 . ILE . 51432 1 143 . GLN . 51432 1 144 . GLU . 51432 1 145 . ASN . 51432 1 146 . GLY . 51432 1 147 . GLY . 51432 1 148 . TRP . 51432 1 149 . ASP . 51432 1 150 . THR . 51432 1 151 . PHE . 51432 1 152 . VAL . 51432 1 153 . GLU . 51432 1 154 . LEU . 51432 1 155 . TYR . 51432 1 156 . GLY . 51432 1 157 . ASN . 51432 1 158 . ASN . 51432 1 159 . ALA . 51432 1 160 . ALA . 51432 1 161 . ALA . 51432 1 162 . GLU . 51432 1 163 . SER . 51432 1 164 . ARG . 51432 1 165 . LYS . 51432 1 166 . GLY . 51432 1 167 . GLN . 51432 1 168 . GLU . 51432 1 169 . ARG . 51432 1 170 . LEU . 51432 1 171 . GLU . 51432 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 51432 1 . SER 2 2 51432 1 . GLN 3 3 51432 1 . SER 4 4 51432 1 . ASN 5 5 51432 1 . ARG 6 6 51432 1 . GLU 7 7 51432 1 . LEU 8 8 51432 1 . VAL 9 9 51432 1 . VAL 10 10 51432 1 . ASP 11 11 51432 1 . PHE 12 12 51432 1 . LEU 13 13 51432 1 . SER 14 14 51432 1 . TYR 15 15 51432 1 . LYS 16 16 51432 1 . LEU 17 17 51432 1 . SER 18 18 51432 1 . GLN 19 19 51432 1 . LYS 20 20 51432 1 . GLY 21 21 51432 1 . TYR 22 22 51432 1 . SER 23 23 51432 1 . TRP 24 24 51432 1 . SER 25 25 51432 1 . GLN 26 26 51432 1 . PHE 27 27 51432 1 . SER 28 28 51432 1 . ASP 29 29 51432 1 . VAL 30 30 51432 1 . GLU 31 31 51432 1 . GLU 32 32 51432 1 . ASN 33 33 51432 1 . ARG 34 34 51432 1 . THR 35 35 51432 1 . GLU 36 36 51432 1 . ALA 37 37 51432 1 . PRO 38 38 51432 1 . GLU 39 39 51432 1 . GLY 40 40 51432 1 . THR 41 41 51432 1 . GLU 42 42 51432 1 . SER 43 43 51432 1 . GLU 44 44 51432 1 . ALA 45 45 51432 1 . VAL 46 46 51432 1 . LYS 47 47 51432 1 . GLN 48 48 51432 1 . ALA 49 49 51432 1 . LEU 50 50 51432 1 . ARG 51 51 51432 1 . GLU 52 52 51432 1 . ALA 53 53 51432 1 . GLY 54 54 51432 1 . ASP 55 55 51432 1 . GLU 56 56 51432 1 . PHE 57 57 51432 1 . GLU 58 58 51432 1 . LEU 59 59 51432 1 . ARG 60 60 51432 1 . TYR 61 61 51432 1 . ARG 62 62 51432 1 . ARG 63 63 51432 1 . ALA 64 64 51432 1 . PHE 65 65 51432 1 . SER 66 66 51432 1 . ASP 67 67 51432 1 . LEU 68 68 51432 1 . THR 69 69 51432 1 . SER 70 70 51432 1 . GLN 71 71 51432 1 . LEU 72 72 51432 1 . HIS 73 73 51432 1 . ILE 74 74 51432 1 . THR 75 75 51432 1 . PRO 76 76 51432 1 . GLY 77 77 51432 1 . THR 78 78 51432 1 . ALA 79 79 51432 1 . TYR 80 80 51432 1 . GLN 81 81 51432 1 . SER 82 82 51432 1 . PHE 83 83 51432 1 . GLU 84 84 51432 1 . GLN 85 85 51432 1 . VAL 86 86 51432 1 . VAL 87 87 51432 1 . ASN 88 88 51432 1 . GLU 89 89 51432 1 . LEU 90 90 51432 1 . PHE 91 91 51432 1 . ARG 92 92 51432 1 . ASP 93 93 51432 1 . GLY 94 94 51432 1 . VAL 95 95 51432 1 . ASN 96 96 51432 1 . TRP 97 97 51432 1 . GLY 98 98 51432 1 . ARG 99 99 51432 1 . ILE 100 100 51432 1 . VAL 101 101 51432 1 . ALA 102 102 51432 1 . PHE 103 103 51432 1 . PHE 104 104 51432 1 . SER 105 105 51432 1 . PHE 106 106 51432 1 . GLY 107 107 51432 1 . GLY 108 108 51432 1 . ALA 109 109 51432 1 . LEU 110 110 51432 1 . CYS 111 111 51432 1 . VAL 112 112 51432 1 . GLU 113 113 51432 1 . SER 114 114 51432 1 . VAL 115 115 51432 1 . ASP 116 116 51432 1 . LYS 117 117 51432 1 . GLU 118 118 51432 1 . MET 119 119 51432 1 . GLN 120 120 51432 1 . VAL 121 121 51432 1 . LEU 122 122 51432 1 . VAL 123 123 51432 1 . SER 124 124 51432 1 . ARG 125 125 51432 1 . ILE 126 126 51432 1 . ALA 127 127 51432 1 . ALA 128 128 51432 1 . TRP 129 129 51432 1 . MET 130 130 51432 1 . ALA 131 131 51432 1 . THR 132 132 51432 1 . TYR 133 133 51432 1 . LEU 134 134 51432 1 . ASN 135 135 51432 1 . ASP 136 136 51432 1 . HIS 137 137 51432 1 . LEU 138 138 51432 1 . GLU 139 139 51432 1 . PRO 140 140 51432 1 . TRP 141 141 51432 1 . ILE 142 142 51432 1 . GLN 143 143 51432 1 . GLU 144 144 51432 1 . ASN 145 145 51432 1 . GLY 146 146 51432 1 . GLY 147 147 51432 1 . TRP 148 148 51432 1 . ASP 149 149 51432 1 . THR 150 150 51432 1 . PHE 151 151 51432 1 . VAL 152 152 51432 1 . GLU 153 153 51432 1 . LEU 154 154 51432 1 . TYR 155 155 51432 1 . GLY 156 156 51432 1 . ASN 157 157 51432 1 . ASN 158 158 51432 1 . ALA 159 159 51432 1 . ALA 160 160 51432 1 . ALA 161 161 51432 1 . GLU 162 162 51432 1 . SER 163 163 51432 1 . ARG 164 164 51432 1 . LYS 165 165 51432 1 . GLY 166 166 51432 1 . GLN 167 167 51432 1 . GLU 168 168 51432 1 . ARG 169 169 51432 1 . LEU 170 170 51432 1 . GLU 171 171 51432 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 51432 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51432 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 51432 _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 . . pET15b . . . 51432 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51432 _Sample.ID 1 _Sample.Name 'Bcl-xl protein in sodium phosphate buffer in pH 6.5' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Bcl-xl '[U-99% 15N]' . . 1 $entity_1 . . 200 100 300 uM . . . . 51432 1 2 Bcl-xl '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 300 500 uM . . . . 51432 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51432 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 51432 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51432 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 51432 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 51432 1 pressure 1 . atm 51432 1 temperature 298 . K 51432 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51432 _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 'data analysis' . 51432 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51432 _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' . 51432 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51432 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51432 3 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 51432 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'High field NMR spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51432 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51432 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51432 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51432 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 51432 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TMS _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 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51432 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 51432 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Bcl-xl UV exposed-chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51432 1 2 '3D HNCA' . . . 51432 1 3 '3D HNCO' . . . 51432 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 . . 51432 1 2 $software_2 . . 51432 1 3 $software_3 . . 51432 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 9 9 VAL H H 1 7.891 0.020 . 1 . . . . . 9 VAL H . 51432 1 2 . 1 . 1 9 9 VAL CA C 13 55.937 0.3 . 1 . . . . . 9 VAL CA . 51432 1 3 . 1 . 1 9 9 VAL N N 15 117.731 0.3 . 1 . . . . . 9 VAL N . 51432 1 4 . 1 . 1 10 10 VAL H H 1 8.251 0.020 . 1 . . . . . 10 VAL H . 51432 1 5 . 1 . 1 10 10 VAL CA C 13 54.984 0.3 . 1 . . . . . 10 VAL CA . 51432 1 6 . 1 . 1 10 10 VAL N N 15 116.563 0.3 . 1 . . . . . 10 VAL N . 51432 1 7 . 1 . 1 13 13 LEU H H 1 8.751 0.020 . 1 . . . . . 13 LEU H . 51432 1 8 . 1 . 1 13 13 LEU N N 15 116.675 0.3 . 1 . . . . . 13 LEU N . 51432 1 9 . 1 . 1 15 15 TYR H H 1 8.301 0.020 . 1 . . . . . 15 TYR H . 51432 1 10 . 1 . 1 15 15 TYR N N 15 125.770 0.3 . 1 . . . . . 15 TYR N . 51432 1 11 . 1 . 1 21 21 GLY H H 1 7.521 0.020 . 1 . . . . . 21 GLY H . 51432 1 12 . 1 . 1 21 21 GLY CA C 13 41.638 0.3 . 1 . . . . . 21 GLY CA . 51432 1 13 . 1 . 1 21 21 GLY N N 15 105.576 0.3 . 1 . . . . . 21 GLY N . 51432 1 14 . 1 . 1 24 24 TRP H H 1 8.820 0.020 . 1 . . . . . 24 TRP H . 51432 1 15 . 1 . 1 24 24 TRP CA C 13 55.938 0.3 . 1 . . . . . 24 TRP CA . 51432 1 16 . 1 . 1 24 24 TRP N N 15 127.000 0.3 . 1 . . . . . 24 TRP N . 51432 1 17 . 1 . 1 30 30 VAL H H 1 7.995 0.020 . 1 . . . . . 30 VAL H . 51432 1 18 . 1 . 1 30 30 VAL N N 15 119.167 0.3 . 1 . . . . . 30 VAL N . 51432 1 19 . 1 . 1 32 32 GLU H H 1 8.342 0.020 . 1 . . . . . 32 GLU H . 51432 1 20 . 1 . 1 32 32 GLU CA C 13 53.190 0.3 . 1 . . . . . 32 GLU CA . 51432 1 21 . 1 . 1 32 32 GLU N N 15 121.811 0.3 . 1 . . . . . 32 GLU N . 51432 1 22 . 1 . 1 34 34 ARG H H 1 8.291 0.020 . 1 . . . . . 34 ARG H . 51432 1 23 . 1 . 1 34 34 ARG CA C 13 52.932 0.3 . 1 . . . . . 34 ARG CA . 51432 1 24 . 1 . 1 34 34 ARG N N 15 121.968 0.3 . 1 . . . . . 34 ARG N . 51432 1 25 . 1 . 1 37 37 ALA H H 1 8.287 0.020 . 1 . . . . . 37 ALA H . 51432 1 26 . 1 . 1 37 37 ALA CA C 13 46.787 0.3 . 1 . . . . . 37 ALA CA . 51432 1 27 . 1 . 1 37 37 ALA N N 15 126.497 0.3 . 1 . . . . . 37 ALA N . 51432 1 28 . 1 . 1 39 39 GLU H H 1 8.548 0.020 . 1 . . . . . 39 GLU H . 51432 1 29 . 1 . 1 39 39 GLU CA C 13 53.335 0.3 . 1 . . . . . 39 GLU CA . 51432 1 30 . 1 . 1 39 39 GLU N N 15 121.449 0.3 . 1 . . . . . 39 GLU N . 51432 1 31 . 1 . 1 41 41 THR H H 1 8.206 0.020 . 1 . . . . . 41 THR H . 51432 1 32 . 1 . 1 41 41 THR N N 15 113.835 0.3 . 1 . . . . . 41 THR N . 51432 1 33 . 1 . 1 43 43 SER H H 1 8.440 0.020 . 1 . . . . . 43 SER H . 51432 1 34 . 1 . 1 43 43 SER CA C 13 52.967 0.3 . 1 . . . . . 43 SER CA . 51432 1 35 . 1 . 1 43 43 SER N N 15 115.826 0.3 . 1 . . . . . 43 SER N . 51432 1 36 . 1 . 1 47 47 LYS H H 1 7.326 0.020 . 1 . . . . . 47 LYS H . 51432 1 37 . 1 . 1 47 47 LYS N N 15 117.357 0.3 . 1 . . . . . 47 LYS N . 51432 1 38 . 1 . 1 51 51 ARG H H 1 8.120 0.020 . 1 . . . . . 51 ARG H . 51432 1 39 . 1 . 1 51 51 ARG CA C 13 50.625 0.3 . 1 . . . . . 51 ARG CA . 51432 1 40 . 1 . 1 51 51 ARG N N 15 118.863 0.3 . 1 . . . . . 51 ARG N . 51432 1 41 . 1 . 1 53 53 ALA H H 1 8.870 0.020 . 1 . . . . . 53 ALA H . 51432 1 42 . 1 . 1 53 53 ALA N N 15 123.255 0.3 . 1 . . . . . 53 ALA N . 51432 1 43 . 1 . 1 54 54 GLY H H 1 9.130 0.020 . 1 . . . . . 54 GLY H . 51432 1 44 . 1 . 1 54 54 GLY CA C 13 43.548 0.3 . 1 . . . . . 54 GLY CA . 51432 1 45 . 1 . 1 54 54 GLY N N 15 108.842 0.3 . 1 . . . . . 54 GLY N . 51432 1 46 . 1 . 1 59 59 LEU H H 1 7.398 0.020 . 1 . . . . . 59 LEU H . 51432 1 47 . 1 . 1 59 59 LEU N N 15 117.191 0.3 . 1 . . . . . 59 LEU N . 51432 1 48 . 1 . 1 61 61 TYR H H 1 8.015 0.020 . 1 . . . . . 61 TYR H . 51432 1 49 . 1 . 1 61 61 TYR CA C 13 58.549 0.3 . 1 . . . . . 61 TYR CA . 51432 1 50 . 1 . 1 61 61 TYR N N 15 119.139 0.3 . 1 . . . . . 61 TYR N . 51432 1 51 . 1 . 1 62 62 ARG H H 1 7.342 0.020 . 1 . . . . . 62 ARG H . 51432 1 52 . 1 . 1 62 62 ARG CA C 13 53.221 0.3 . 1 . . . . . 62 ARG CA . 51432 1 53 . 1 . 1 62 62 ARG N N 15 119.715 0.3 . 1 . . . . . 62 ARG N . 51432 1 54 . 1 . 1 69 69 THR H H 1 8.432 0.020 . 1 . . . . . 69 THR H . 51432 1 55 . 1 . 1 69 69 THR N N 15 110.314 0.3 . 1 . . . . . 69 THR N . 51432 1 56 . 1 . 1 70 70 SER H H 1 7.775 0.020 . 1 . . . . . 70 SER H . 51432 1 57 . 1 . 1 70 70 SER CA C 13 55.852 0.3 . 1 . . . . . 70 SER CA . 51432 1 58 . 1 . 1 70 70 SER N N 15 116.267 0.3 . 1 . . . . . 70 SER N . 51432 1 59 . 1 . 1 81 81 GLN H H 1 8.417 0.020 . 1 . . . . . 81 GLN H . 51432 1 60 . 1 . 1 81 81 GLN CA C 13 60.222 0.3 . 1 . . . . . 81 GLN CA . 51432 1 61 . 1 . 1 81 81 GLN N N 15 114.876 0.3 . 1 . . . . . 81 GLN N . 51432 1 62 . 1 . 1 89 89 GLU H H 1 7.267 0.020 . 1 . . . . . 89 GLU H . 51432 1 63 . 1 . 1 89 89 GLU CA C 13 55.300 0.3 . 1 . . . . . 89 GLU CA . 51432 1 64 . 1 . 1 89 89 GLU N N 15 118.860 0.3 . 1 . . . . . 89 GLU N . 51432 1 65 . 1 . 1 90 90 LEU H H 1 7.507 0.020 . 1 . . . . . 90 LEU H . 51432 1 66 . 1 . 1 90 90 LEU CA C 13 55.809 0.3 . 1 . . . . . 90 LEU CA . 51432 1 67 . 1 . 1 90 90 LEU N N 15 120.457 0.3 . 1 . . . . . 90 LEU N . 51432 1 68 . 1 . 1 92 92 ARG H H 1 7.158 0.020 . 1 . . . . . 92 ARG H . 51432 1 69 . 1 . 1 92 92 ARG CA C 13 56.154 0.3 . 1 . . . . . 92 ARG CA . 51432 1 70 . 1 . 1 92 92 ARG N N 15 123.956 0.3 . 1 . . . . . 92 ARG N . 51432 1 71 . 1 . 1 93 93 ASP H H 1 8.640 0.020 . 1 . . . . . 93 ASP H . 51432 1 72 . 1 . 1 93 93 ASP CA C 13 50.463 0.3 . 1 . . . . . 93 ASP CA . 51432 1 73 . 1 . 1 93 93 ASP N N 15 116.814 0.3 . 1 . . . . . 93 ASP N . 51432 1 74 . 1 . 1 94 94 GLY H H 1 7.497 0.020 . 1 . . . . . 94 GLY H . 51432 1 75 . 1 . 1 94 94 GLY CA C 13 40.153 0.3 . 1 . . . . . 94 GLY CA . 51432 1 76 . 1 . 1 94 94 GLY N N 15 108.810 0.3 . 1 . . . . . 94 GLY N . 51432 1 77 . 1 . 1 96 96 ASN H H 1 6.305 0.020 . 1 . . . . . 96 ASN H . 51432 1 78 . 1 . 1 96 96 ASN CA C 13 48.220 0.3 . 1 . . . . . 96 ASN CA . 51432 1 79 . 1 . 1 96 96 ASN N N 15 115.942 0.3 . 1 . . . . . 96 ASN N . 51432 1 80 . 1 . 1 98 98 GLY H H 1 8.532 0.020 . 1 . . . . . 98 GLY H . 51432 1 81 . 1 . 1 98 98 GLY CA C 13 43.717 0.3 . 1 . . . . . 98 GLY CA . 51432 1 82 . 1 . 1 98 98 GLY N N 15 106.412 0.3 . 1 . . . . . 98 GLY N . 51432 1 83 . 1 . 1 101 101 VAL H H 1 8.294 0.020 . 1 . . . . . 101 VAL H . 51432 1 84 . 1 . 1 101 101 VAL CA C 13 52.833 0.3 . 1 . . . . . 101 VAL CA . 51432 1 85 . 1 . 1 101 101 VAL N N 15 121.646 0.3 . 1 . . . . . 101 VAL N . 51432 1 86 . 1 . 1 106 106 PHE H H 1 9.081 0.020 . 1 . . . . . 106 PHE H . 51432 1 87 . 1 . 1 106 106 PHE N N 15 124.515 0.3 . 1 . . . . . 106 PHE N . 51432 1 88 . 1 . 1 107 107 GLY H H 1 7.957 0.020 . 1 . . . . . 107 GLY H . 51432 1 89 . 1 . 1 107 107 GLY CA C 13 44.396 0.3 . 1 . . . . . 107 GLY CA . 51432 1 90 . 1 . 1 107 107 GLY N N 15 106.338 0.3 . 1 . . . . . 107 GLY N . 51432 1 91 . 1 . 1 108 108 GLY H H 1 8.806 0.020 . 1 . . . . . 108 GLY H . 51432 1 92 . 1 . 1 108 108 GLY CA C 13 44.284 0.3 . 1 . . . . . 108 GLY CA . 51432 1 93 . 1 . 1 108 108 GLY N N 15 107.659 0.3 . 1 . . . . . 108 GLY N . 51432 1 94 . 1 . 1 109 109 ALA H H 1 8.358 0.020 . 1 . . . . . 109 ALA H . 51432 1 95 . 1 . 1 109 109 ALA N N 15 126.330 0.3 . 1 . . . . . 109 ALA N . 51432 1 96 . 1 . 1 110 110 LEU H H 1 8.232 0.020 . 1 . . . . . 110 LEU H . 51432 1 97 . 1 . 1 110 110 LEU CA C 13 53.942 0.3 . 1 . . . . . 110 LEU CA . 51432 1 98 . 1 . 1 110 110 LEU N N 15 118.811 0.3 . 1 . . . . . 110 LEU N . 51432 1 99 . 1 . 1 114 114 SER H H 1 7.664 0.020 . 1 . . . . . 114 SER H . 51432 1 100 . 1 . 1 114 114 SER CA C 13 59.670 0.3 . 1 . . . . . 114 SER CA . 51432 1 101 . 1 . 1 114 114 SER N N 15 113.698 0.3 . 1 . . . . . 114 SER N . 51432 1 102 . 1 . 1 115 115 VAL H H 1 7.358 0.020 . 1 . . . . . 115 VAL H . 51432 1 103 . 1 . 1 115 115 VAL N N 15 121.069 0.3 . 1 . . . . . 115 VAL N . 51432 1 104 . 1 . 1 117 117 LYS H H 1 7.657 0.020 . 1 . . . . . 117 LYS H . 51432 1 105 . 1 . 1 117 117 LYS CA C 13 56.955 0.3 . 1 . . . . . 117 LYS CA . 51432 1 106 . 1 . 1 117 117 LYS N N 15 116.240 0.3 . 1 . . . . . 117 LYS N . 51432 1 107 . 1 . 1 118 118 GLU H H 1 7.874 0.020 . 1 . . . . . 118 GLU H . 51432 1 108 . 1 . 1 118 118 GLU N N 15 114.180 0.3 . 1 . . . . . 118 GLU N . 51432 1 109 . 1 . 1 120 120 GLN H H 1 8.682 0.020 . 1 . . . . . 120 GLN H . 51432 1 110 . 1 . 1 120 120 GLN CA C 13 56.531 0.3 . 1 . . . . . 120 GLN CA . 51432 1 111 . 1 . 1 120 120 GLN N N 15 119.642 0.3 . 1 . . . . . 120 GLN N . 51432 1 112 . 1 . 1 124 124 SER H H 1 8.194 0.020 . 1 . . . . . 124 SER H . 51432 1 113 . 1 . 1 124 124 SER N N 15 111.040 0.3 . 1 . . . . . 124 SER N . 51432 1 114 . 1 . 1 125 125 ARG H H 1 6.600 0.020 . 1 . . . . . 125 ARG H . 51432 1 115 . 1 . 1 125 125 ARG N N 15 123.149 0.3 . 1 . . . . . 125 ARG N . 51432 1 116 . 1 . 1 134 134 LEU H H 1 8.746 0.020 . 1 . . . . . 134 LEU H . 51432 1 117 . 1 . 1 134 134 LEU N N 15 119.600 0.3 . 1 . . . . . 134 LEU N . 51432 1 118 . 1 . 1 142 142 ILE H H 1 8.422 0.020 . 1 . . . . . 142 ILE H . 51432 1 119 . 1 . 1 142 142 ILE CA C 13 53.370 0.3 . 1 . . . . . 142 ILE CA . 51432 1 120 . 1 . 1 142 142 ILE N N 15 122.391 0.3 . 1 . . . . . 142 ILE N . 51432 1 121 . 1 . 1 143 143 GLN H H 1 8.506 0.020 . 1 . . . . . 143 GLN H . 51432 1 122 . 1 . 1 143 143 GLN N N 15 116.058 0.3 . 1 . . . . . 143 GLN N . 51432 1 123 . 1 . 1 146 146 GLY H H 1 7.373 0.020 . 1 . . . . . 146 GLY H . 51432 1 124 . 1 . 1 146 146 GLY CA C 13 42.063 0.3 . 1 . . . . . 146 GLY CA . 51432 1 125 . 1 . 1 146 146 GLY N N 15 105.123 0.3 . 1 . . . . . 146 GLY N . 51432 1 126 . 1 . 1 147 147 GLY H H 1 8.466 0.020 . 1 . . . . . 147 GLY H . 51432 1 127 . 1 . 1 147 147 GLY CA C 13 40.960 0.3 . 1 . . . . . 147 GLY CA . 51432 1 128 . 1 . 1 147 147 GLY N N 15 108.459 0.3 . 1 . . . . . 147 GLY N . 51432 1 129 . 1 . 1 149 149 ASP H H 1 8.858 0.020 . 1 . . . . . 149 ASP H . 51432 1 130 . 1 . 1 149 149 ASP CA C 13 54.155 0.3 . 1 . . . . . 149 ASP CA . 51432 1 131 . 1 . 1 149 149 ASP N N 15 117.680 0.3 . 1 . . . . . 149 ASP N . 51432 1 132 . 1 . 1 150 150 THR H H 1 7.771 0.020 . 1 . . . . . 150 THR H . 51432 1 133 . 1 . 1 150 150 THR N N 15 117.357 0.3 . 1 . . . . . 150 THR N . 51432 1 134 . 1 . 1 151 151 PHE H H 1 6.552 0.020 . 1 . . . . . 151 PHE H . 51432 1 135 . 1 . 1 151 151 PHE CA C 13 62.683 0.3 . 1 . . . . . 151 PHE CA . 51432 1 136 . 1 . 1 151 151 PHE N N 15 122.086 0.3 . 1 . . . . . 151 PHE N . 51432 1 137 . 1 . 1 153 153 GLU H H 1 7.422 0.020 . 1 . . . . . 153 GLU H . 51432 1 138 . 1 . 1 153 153 GLU N N 15 120.114 0.3 . 1 . . . . . 153 GLU N . 51432 1 139 . 1 . 1 155 155 TYR H H 1 8.185 0.020 . 1 . . . . . 155 TYR H . 51432 1 140 . 1 . 1 155 155 TYR CA C 13 58.440 0.3 . 1 . . . . . 155 TYR CA . 51432 1 141 . 1 . 1 155 155 TYR N N 15 116.019 0.3 . 1 . . . . . 155 TYR N . 51432 1 142 . 1 . 1 156 156 GLY H H 1 8.072 0.020 . 1 . . . . . 156 GLY H . 51432 1 143 . 1 . 1 156 156 GLY CA C 13 41.935 0.3 . 1 . . . . . 156 GLY CA . 51432 1 144 . 1 . 1 156 156 GLY N N 15 108.651 0.3 . 1 . . . . . 156 GLY N . 51432 1 145 . 1 . 1 159 159 ALA H H 1 8.138 0.020 . 1 . . . . . 159 ALA H . 51432 1 146 . 1 . 1 159 159 ALA CA C 13 55.033 0.3 . 1 . . . . . 159 ALA CA . 51432 1 147 . 1 . 1 159 159 ALA N N 15 123.599 0.3 . 1 . . . . . 159 ALA N . 51432 1 148 . 1 . 1 160 160 ALA H H 1 8.075 0.020 . 1 . . . . . 160 ALA H . 51432 1 149 . 1 . 1 160 160 ALA CA C 13 49.342 0.3 . 1 . . . . . 160 ALA CA . 51432 1 150 . 1 . 1 160 160 ALA N N 15 121.897 0.3 . 1 . . . . . 160 ALA N . 51432 1 151 . 1 . 1 161 161 ALA H H 1 7.973 0.020 . 1 . . . . . 161 ALA H . 51432 1 152 . 1 . 1 161 161 ALA CA C 13 49.900 0.3 . 1 . . . . . 161 ALA CA . 51432 1 153 . 1 . 1 161 161 ALA N N 15 122.443 0.3 . 1 . . . . . 161 ALA N . 51432 1 154 . 1 . 1 164 164 ARG H H 1 7.987 0.020 . 1 . . . . . 164 ARG H . 51432 1 155 . 1 . 1 164 164 ARG CA C 13 56.224 0.3 . 1 . . . . . 164 ARG CA . 51432 1 156 . 1 . 1 164 164 ARG N N 15 122.074 0.3 . 1 . . . . . 164 ARG N . 51432 1 157 . 1 . 1 167 167 GLN H H 1 8.081 0.020 . 1 . . . . . 167 GLN H . 51432 1 158 . 1 . 1 167 167 GLN CA C 13 52.107 0.3 . 1 . . . . . 167 GLN CA . 51432 1 159 . 1 . 1 167 167 GLN N N 15 119.300 0.3 . 1 . . . . . 167 GLN N . 51432 1 160 . 1 . 1 168 168 GLU H H 1 8.400 0.020 . 1 . . . . . 168 GLU H . 51432 1 161 . 1 . 1 168 168 GLU CA C 13 52.793 0.3 . 1 . . . . . 168 GLU CA . 51432 1 162 . 1 . 1 168 168 GLU N N 15 121.732 0.3 . 1 . . . . . 168 GLU N . 51432 1 stop_ save_