data_27425 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27425 _Entry.Title ; 1/loop partially truncated Phosphomimetic Bcl-2 mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-14 _Entry.Accession_date 2018-03-14 _Entry.Last_release_date 2018-03-14 _Entry.Original_release_date 2018-03-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Ting Song . . . . 27425 2 Zhenyu Xue . . . . 27425 3 Zhichao Zhang . . . . 27425 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27425 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 27425 '15N chemical shifts' 78 27425 '1H chemical shifts' 78 27425 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 . . 2019-11-11 2018-03-14 update BMRB 'update entry citation' 27425 1 . . 2019-03-29 2018-03-14 original author 'original release' 27425 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27425 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.2174/0929866526666190327121225 _Citation.PubMed_ID 30919764 _Citation.Full_citation . _Citation.Title ; Expression and solution NMR study of multi-site phosphomimetic mutant BCL-2 protein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Pept. Lett.' _Citation.Journal_name_full 'Protein and peptide letters' _Citation.Journal_volume 26 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1875-5305 _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 449 _Citation.Page_last 457 _Citation.Year 2019 _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 Ting Song T. . . . 27425 1 2 Keke Cao K. . . . 27425 1 3 Yudan Fan Y. . . . 27425 1 4 Zhichao Zhang Z. . . . 27425 1 5 Zongwei Guo Z. . . . 27425 1 6 Minhang Zhang M. . . . 27425 1 7 Peng Liu P. . . . 27425 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27425 _Assembly.ID 1 _Assembly.Name EEE-Bcl-2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 EEE-Bcl-2 1 $EEE-Bcl-2 A . yes native no no . . . 27425 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EEE-Bcl-2 _Entity.Sf_category entity _Entity.Sf_framecode EEE-Bcl-2 _Entity.Entry_ID 27425 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EEE-Bcl-2 _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 ; MAHAGRTGYDNREIVMKYIH YKLSQRGYEWDAGDVGAAPP GAAPAPGIFSSQPGHTPHPA ASRDPVARTSPLQTPAAPGA AAGPALSPVPPVVHLTLRQA GDDFSRRYRRDFAEMSSQLH LTPFTARGRFATVVEELFRD GVNWGRIVAFFEFGGVMCVE SVNREMSPLVDNIALWMTEY LNRHLHTWIQDNGGWDAFVE LYGPSMR ; _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 207 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . 27425 1 2 . ALA . 27425 1 3 . HIS . 27425 1 4 . ALA . 27425 1 5 . GLY . 27425 1 6 . ARG . 27425 1 7 . THR . 27425 1 8 . GLY . 27425 1 9 . TYR . 27425 1 10 . ASP . 27425 1 11 . ASN . 27425 1 12 . ARG . 27425 1 13 . GLU . 27425 1 14 . ILE . 27425 1 15 . VAL . 27425 1 16 . MET . 27425 1 17 . LYS . 27425 1 18 . TYR . 27425 1 19 . ILE . 27425 1 20 . HIS . 27425 1 21 . TYR . 27425 1 22 . LYS . 27425 1 23 . LEU . 27425 1 24 . SER . 27425 1 25 . GLN . 27425 1 26 . ARG . 27425 1 27 . GLY . 27425 1 28 . TYR . 27425 1 29 . GLU . 27425 1 30 . TRP . 27425 1 31 . ASP . 27425 1 32 . ALA . 27425 1 33 . GLY . 27425 1 34 . ASP . 27425 1 35 . VAL . 27425 1 36 . GLY . 27425 1 37 . ALA . 27425 1 38 . ALA . 27425 1 39 . PRO . 27425 1 40 . PRO . 27425 1 41 . GLY . 27425 1 42 . ALA . 27425 1 43 . ALA . 27425 1 44 . PRO . 27425 1 45 . ALA . 27425 1 46 . PRO . 27425 1 47 . GLY . 27425 1 48 . ILE . 27425 1 49 . PHE . 27425 1 50 . SER . 27425 1 51 . SER . 27425 1 52 . GLN . 27425 1 53 . PRO . 27425 1 54 . GLY . 27425 1 55 . HIS . 27425 1 56 . THR . 27425 1 57 . PRO . 27425 1 58 . HIS . 27425 1 59 . PRO . 27425 1 60 . ALA . 27425 1 61 . ALA . 27425 1 62 . SER . 27425 1 63 . ARG . 27425 1 64 . ASP . 27425 1 65 . PRO . 27425 1 66 . VAL . 27425 1 67 . ALA . 27425 1 68 . ARG . 27425 1 69 . THR . 27425 1 70 . SER . 27425 1 71 . PRO . 27425 1 72 . LEU . 27425 1 73 . GLN . 27425 1 74 . THR . 27425 1 75 . PRO . 27425 1 76 . ALA . 27425 1 77 . ALA . 27425 1 78 . PRO . 27425 1 79 . GLY . 27425 1 80 . ALA . 27425 1 81 . ALA . 27425 1 82 . ALA . 27425 1 83 . GLY . 27425 1 84 . PRO . 27425 1 85 . ALA . 27425 1 86 . LEU . 27425 1 87 . SER . 27425 1 88 . PRO . 27425 1 89 . VAL . 27425 1 90 . PRO . 27425 1 91 . PRO . 27425 1 92 . VAL . 27425 1 93 . VAL . 27425 1 94 . HIS . 27425 1 95 . LEU . 27425 1 96 . THR . 27425 1 97 . LEU . 27425 1 98 . ARG . 27425 1 99 . GLN . 27425 1 100 . ALA . 27425 1 101 . GLY . 27425 1 102 . ASP . 27425 1 103 . ASP . 27425 1 104 . PHE . 27425 1 105 . SER . 27425 1 106 . ARG . 27425 1 107 . ARG . 27425 1 108 . TYR . 27425 1 109 . ARG . 27425 1 110 . ARG . 27425 1 111 . ASP . 27425 1 112 . PHE . 27425 1 113 . ALA . 27425 1 114 . GLU . 27425 1 115 . MET . 27425 1 116 . SER . 27425 1 117 . SER . 27425 1 118 . GLN . 27425 1 119 . LEU . 27425 1 120 . HIS . 27425 1 121 . LEU . 27425 1 122 . THR . 27425 1 123 . PRO . 27425 1 124 . PHE . 27425 1 125 . THR . 27425 1 126 . ALA . 27425 1 127 . ARG . 27425 1 128 . GLY . 27425 1 129 . ARG . 27425 1 130 . PHE . 27425 1 131 . ALA . 27425 1 132 . THR . 27425 1 133 . VAL . 27425 1 134 . VAL . 27425 1 135 . GLU . 27425 1 136 . GLU . 27425 1 137 . LEU . 27425 1 138 . PHE . 27425 1 139 . ARG . 27425 1 140 . ASP . 27425 1 141 . GLY . 27425 1 142 . VAL . 27425 1 143 . ASN . 27425 1 144 . TRP . 27425 1 145 . GLY . 27425 1 146 . ARG . 27425 1 147 . ILE . 27425 1 148 . VAL . 27425 1 149 . ALA . 27425 1 150 . PHE . 27425 1 151 . PHE . 27425 1 152 . GLU . 27425 1 153 . PHE . 27425 1 154 . GLY . 27425 1 155 . GLY . 27425 1 156 . VAL . 27425 1 157 . MET . 27425 1 158 . CYS . 27425 1 159 . VAL . 27425 1 160 . GLU . 27425 1 161 . SER . 27425 1 162 . VAL . 27425 1 163 . ASN . 27425 1 164 . ARG . 27425 1 165 . GLU . 27425 1 166 . MET . 27425 1 167 . SER . 27425 1 168 . PRO . 27425 1 169 . LEU . 27425 1 170 . VAL . 27425 1 171 . ASP . 27425 1 172 . ASN . 27425 1 173 . ILE . 27425 1 174 . ALA . 27425 1 175 . LEU . 27425 1 176 . TRP . 27425 1 177 . MET . 27425 1 178 . THR . 27425 1 179 . GLU . 27425 1 180 . TYR . 27425 1 181 . LEU . 27425 1 182 . ASN . 27425 1 183 . ARG . 27425 1 184 . HIS . 27425 1 185 . LEU . 27425 1 186 . HIS . 27425 1 187 . THR . 27425 1 188 . TRP . 27425 1 189 . ILE . 27425 1 190 . GLN . 27425 1 191 . ASP . 27425 1 192 . ASN . 27425 1 193 . GLY . 27425 1 194 . GLY . 27425 1 195 . TRP . 27425 1 196 . ASP . 27425 1 197 . ALA . 27425 1 198 . PHE . 27425 1 199 . VAL . 27425 1 200 . GLU . 27425 1 201 . LEU . 27425 1 202 . TYR . 27425 1 203 . GLY . 27425 1 204 . PRO . 27425 1 205 . SER . 27425 1 206 . MET . 27425 1 207 . ARG . 27425 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 27425 1 . ALA 2 2 27425 1 . HIS 3 3 27425 1 . ALA 4 4 27425 1 . GLY 5 5 27425 1 . ARG 6 6 27425 1 . THR 7 7 27425 1 . GLY 8 8 27425 1 . TYR 9 9 27425 1 . ASP 10 10 27425 1 . ASN 11 11 27425 1 . ARG 12 12 27425 1 . GLU 13 13 27425 1 . ILE 14 14 27425 1 . VAL 15 15 27425 1 . MET 16 16 27425 1 . LYS 17 17 27425 1 . TYR 18 18 27425 1 . ILE 19 19 27425 1 . HIS 20 20 27425 1 . TYR 21 21 27425 1 . LYS 22 22 27425 1 . LEU 23 23 27425 1 . SER 24 24 27425 1 . GLN 25 25 27425 1 . ARG 26 26 27425 1 . GLY 27 27 27425 1 . TYR 28 28 27425 1 . GLU 29 29 27425 1 . TRP 30 30 27425 1 . ASP 31 31 27425 1 . ALA 32 32 27425 1 . GLY 33 33 27425 1 . ASP 34 34 27425 1 . VAL 35 35 27425 1 . GLY 36 36 27425 1 . ALA 37 37 27425 1 . ALA 38 38 27425 1 . PRO 39 39 27425 1 . PRO 40 40 27425 1 . GLY 41 41 27425 1 . ALA 42 42 27425 1 . ALA 43 43 27425 1 . PRO 44 44 27425 1 . ALA 45 45 27425 1 . PRO 46 46 27425 1 . GLY 47 47 27425 1 . ILE 48 48 27425 1 . PHE 49 49 27425 1 . SER 50 50 27425 1 . SER 51 51 27425 1 . GLN 52 52 27425 1 . PRO 53 53 27425 1 . GLY 54 54 27425 1 . HIS 55 55 27425 1 . THR 56 56 27425 1 . PRO 57 57 27425 1 . HIS 58 58 27425 1 . PRO 59 59 27425 1 . ALA 60 60 27425 1 . ALA 61 61 27425 1 . SER 62 62 27425 1 . ARG 63 63 27425 1 . ASP 64 64 27425 1 . PRO 65 65 27425 1 . VAL 66 66 27425 1 . ALA 67 67 27425 1 . ARG 68 68 27425 1 . THR 69 69 27425 1 . SER 70 70 27425 1 . PRO 71 71 27425 1 . LEU 72 72 27425 1 . GLN 73 73 27425 1 . THR 74 74 27425 1 . PRO 75 75 27425 1 . ALA 76 76 27425 1 . ALA 77 77 27425 1 . PRO 78 78 27425 1 . GLY 79 79 27425 1 . ALA 80 80 27425 1 . ALA 81 81 27425 1 . ALA 82 82 27425 1 . GLY 83 83 27425 1 . PRO 84 84 27425 1 . ALA 85 85 27425 1 . LEU 86 86 27425 1 . SER 87 87 27425 1 . PRO 88 88 27425 1 . VAL 89 89 27425 1 . PRO 90 90 27425 1 . PRO 91 91 27425 1 . VAL 92 92 27425 1 . VAL 93 93 27425 1 . HIS 94 94 27425 1 . LEU 95 95 27425 1 . THR 96 96 27425 1 . LEU 97 97 27425 1 . ARG 98 98 27425 1 . GLN 99 99 27425 1 . ALA 100 100 27425 1 . GLY 101 101 27425 1 . ASP 102 102 27425 1 . ASP 103 103 27425 1 . PHE 104 104 27425 1 . SER 105 105 27425 1 . ARG 106 106 27425 1 . ARG 107 107 27425 1 . TYR 108 108 27425 1 . ARG 109 109 27425 1 . ARG 110 110 27425 1 . ASP 111 111 27425 1 . PHE 112 112 27425 1 . ALA 113 113 27425 1 . GLU 114 114 27425 1 . MET 115 115 27425 1 . SER 116 116 27425 1 . SER 117 117 27425 1 . GLN 118 118 27425 1 . LEU 119 119 27425 1 . HIS 120 120 27425 1 . LEU 121 121 27425 1 . THR 122 122 27425 1 . PRO 123 123 27425 1 . PHE 124 124 27425 1 . THR 125 125 27425 1 . ALA 126 126 27425 1 . ARG 127 127 27425 1 . GLY 128 128 27425 1 . ARG 129 129 27425 1 . PHE 130 130 27425 1 . ALA 131 131 27425 1 . THR 132 132 27425 1 . VAL 133 133 27425 1 . VAL 134 134 27425 1 . GLU 135 135 27425 1 . GLU 136 136 27425 1 . LEU 137 137 27425 1 . PHE 138 138 27425 1 . ARG 139 139 27425 1 . ASP 140 140 27425 1 . GLY 141 141 27425 1 . VAL 142 142 27425 1 . ASN 143 143 27425 1 . TRP 144 144 27425 1 . GLY 145 145 27425 1 . ARG 146 146 27425 1 . ILE 147 147 27425 1 . VAL 148 148 27425 1 . ALA 149 149 27425 1 . PHE 150 150 27425 1 . PHE 151 151 27425 1 . GLU 152 152 27425 1 . PHE 153 153 27425 1 . GLY 154 154 27425 1 . GLY 155 155 27425 1 . VAL 156 156 27425 1 . MET 157 157 27425 1 . CYS 158 158 27425 1 . VAL 159 159 27425 1 . GLU 160 160 27425 1 . SER 161 161 27425 1 . VAL 162 162 27425 1 . ASN 163 163 27425 1 . ARG 164 164 27425 1 . GLU 165 165 27425 1 . MET 166 166 27425 1 . SER 167 167 27425 1 . PRO 168 168 27425 1 . LEU 169 169 27425 1 . VAL 170 170 27425 1 . ASP 171 171 27425 1 . ASN 172 172 27425 1 . ILE 173 173 27425 1 . ALA 174 174 27425 1 . LEU 175 175 27425 1 . TRP 176 176 27425 1 . MET 177 177 27425 1 . THR 178 178 27425 1 . GLU 179 179 27425 1 . TYR 180 180 27425 1 . LEU 181 181 27425 1 . ASN 182 182 27425 1 . ARG 183 183 27425 1 . HIS 184 184 27425 1 . LEU 185 185 27425 1 . HIS 186 186 27425 1 . THR 187 187 27425 1 . TRP 188 188 27425 1 . ILE 189 189 27425 1 . GLN 190 190 27425 1 . ASP 191 191 27425 1 . ASN 192 192 27425 1 . GLY 193 193 27425 1 . GLY 194 194 27425 1 . TRP 195 195 27425 1 . ASP 196 196 27425 1 . ALA 197 197 27425 1 . PHE 198 198 27425 1 . VAL 199 199 27425 1 . GLU 200 200 27425 1 . LEU 201 201 27425 1 . TYR 202 202 27425 1 . GLY 203 203 27425 1 . PRO 204 204 27425 1 . SER 205 205 27425 1 . MET 206 206 27425 1 . ARG 207 207 27425 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27425 _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 $EEE-Bcl-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27425 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27425 _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 $EEE-Bcl-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . PET-28a . . . 27425 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27425 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 EEE-Bcl-2 '[U-100% 13C; U-100% 15N]' . . 1 $EEE-Bcl-2 . . 0.5 . . mM . . . . 27425 1 2 Tris 'natural abundance' . . . . . . 20 . . mM . . . . 27425 1 3 Nacl 'natural abundance' . . . . . . 150 . . mM . . . . 27425 1 4 DTT-d6 'natural abundance' . . . . . . 5 . . mM . . . . 27425 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 27425 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 27425 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '20 mM Tris, 150 mM Nacl, 5mM DTT-d6, 0.02% NaN3 and 90% H20/10% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.17 . M 27425 1 pH 7.8 . pH 27425 1 pressure 1 . atm 27425 1 temperature 298 . K 27425 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27425 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27425 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27425 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27425 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27425 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27425 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27425 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27425 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27425 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27425 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27425 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 800 . . . 27425 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27425 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27425 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27425 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27425 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27425 1 5 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27425 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27425 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 carbons' . . . . ppm 0 internal direct 1.0 . . . . . 27425 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 27425 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1.0 . . . . . 27425 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27425 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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' . . . 27425 1 2 '3D HNCA' . . . 27425 1 3 '3D HNCO' . . . 27425 1 4 '3D HN(CO)CA' . . . 27425 1 5 '3D HCACO' . . . 27425 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 96 96 THR H H 1 8.038 0.001 . 1 . . . . . 96 THR HA . 27425 1 2 . 1 1 96 96 THR CA C 13 63.204 0.031 . 1 . . . . . 96 THR CA . 27425 1 3 . 1 1 96 96 THR N N 15 117.213 0.059 . 1 . . . . . 96 THR N . 27425 1 4 . 1 1 97 97 LEU H H 1 8.502 0.001 . 1 . . . . . 97 LEU HA . 27425 1 5 . 1 1 97 97 LEU CA C 13 52.242 0.021 . 1 . . . . . 97 LEU CA . 27425 1 6 . 1 1 97 97 LEU N N 15 124.938 0.03 . 1 . . . . . 97 LEU N . 27425 1 7 . 1 1 98 98 ARG H H 1 8.16 0.002 . 1 . . . . . 98 ARG HA . 27425 1 8 . 1 1 98 98 ARG N N 15 117.458 0.011 . 1 . . . . . 98 ARG N . 27425 1 9 . 1 1 99 99 GLN H H 1 7.662 0.001 . 1 . . . . . 99 GLN HA . 27425 1 10 . 1 1 99 99 GLN CA C 13 62.977 0.012 . 1 . . . . . 99 GLN CA . 27425 1 11 . 1 1 99 99 GLN N N 15 119.721 0.056 . 1 . . . . . 99 GLN N . 27425 1 12 . 1 1 100 100 ALA H H 1 8.332 0.001 . 1 . . . . . 100 ALA HA . 27425 1 13 . 1 1 100 100 ALA CA C 13 52.142 0.05 . 1 . . . . . 100 ALA CA . 27425 1 14 . 1 1 100 100 ALA N N 15 124.583 0.034 . 1 . . . . . 100 ALA N . 27425 1 15 . 1 1 101 101 GLY CA C 13 45.14 0.022 . 1 . . . . . 101 GLY CA . 27425 1 16 . 1 1 102 102 ASP H H 1 7.984 0.003 . 1 . . . . . 102 ASP HA . 27425 1 17 . 1 1 102 102 ASP CA C 13 52.103 0.031 . 1 . . . . . 102 ASP CA . 27425 1 18 . 1 1 102 102 ASP N N 15 123.507 0.012 . 1 . . . . . 102 ASP N . 27425 1 19 . 1 1 103 103 ASP H H 1 8.256 0.001 . 1 . . . . . 103 ASP HA . 27425 1 20 . 1 1 103 103 ASP CA C 13 50.33 0.013 . 1 . . . . . 103 ASP CA . 27425 1 21 . 1 1 103 103 ASP N N 15 124.854 0.034 . 1 . . . . . 103 ASP N . 27425 1 22 . 1 1 105 105 SER H H 1 8.837 0.002 . 1 . . . . . 105 SER HA . 27425 1 23 . 1 1 105 105 SER CA C 13 52.277 0.045 . 1 . . . . . 105 SER CA . 27425 1 24 . 1 1 105 105 SER N N 15 112.68 0.045 . 1 . . . . . 105 SER N . 27425 1 25 . 1 1 106 106 ARG H H 1 7.554 0.001 . 1 . . . . . 106 ARG HA . 27425 1 26 . 1 1 106 106 ARG N N 15 124.079 0.056 . 1 . . . . . 106 ARG N . 27425 1 27 . 1 1 107 107 ARG H H 1 8.152 0.001 . 1 . . . . . 107 ARG HA . 27425 1 28 . 1 1 107 107 ARG CA C 13 56.262 0.055 . 1 . . . . . 107 ARG CA . 27425 1 29 . 1 1 107 107 ARG N N 15 118.386 0.062 . 1 . . . . . 107 ARG N . 27425 1 30 . 1 1 108 108 TYR H H 1 6.926 0.002 . 1 . . . . . 108 TYR HA . 27425 1 31 . 1 1 108 108 TYR CA C 13 53.438 0.004 . 1 . . . . . 108 TYR CA . 27425 1 32 . 1 1 108 108 TYR N N 15 114.444 0.076 . 1 . . . . . 108 TYR N . 27425 1 33 . 1 1 109 109 ARG H H 1 7.791 0.001 . 1 . . . . . 109 ARG HA . 27425 1 34 . 1 1 109 109 ARG CA C 13 57.614 0.031 . 1 . . . . . 109 ARG CA . 27425 1 35 . 1 1 109 109 ARG N N 15 125.935 0.063 . 1 . . . . . 109 ARG N . 27425 1 36 . 1 1 113 113 ALA H H 1 8.184 0.001 . 1 . . . . . 113 ALA HA . 27425 1 37 . 1 1 113 113 ALA CA C 13 52.291 0.01 . 1 . . . . . 113 ALA CA . 27425 1 38 . 1 1 113 113 ALA N N 15 122.517 0.067 . 1 . . . . . 113 ALA N . 27425 1 39 . 1 1 118 118 GLN H H 1 8.285 0.001 . 1 . . . . . 118 GLN HA . 27425 1 40 . 1 1 118 118 GLN CA C 13 54.461 0.022 . 1 . . . . . 118 GLN CA . 27425 1 41 . 1 1 118 118 GLN N N 15 120.002 0.087 . 1 . . . . . 118 GLN N . 27425 1 42 . 1 1 119 119 LEU H H 1 8.251 0.001 . 1 . . . . . 119 LEU HA . 27425 1 43 . 1 1 119 119 LEU CA C 13 52.313 0.031 . 1 . . . . . 119 LEU CA . 27425 1 44 . 1 1 119 119 LEU N N 15 121.873 0.069 . 1 . . . . . 119 LEU N . 27425 1 45 . 1 1 120 120 HIS H H 1 7.979 0.002 . 1 . . . . . 120 HIS HA . 27425 1 46 . 1 1 120 120 HIS N N 15 123.295 0.087 . 1 . . . . . 120 HIS N . 27425 1 47 . 1 1 121 121 LEU H H 1 8.401 0.001 . 1 . . . . . 121 LEU HA . 27425 1 48 . 1 1 121 121 LEU CA C 13 54.248 0.015 . 1 . . . . . 121 LEU CA . 27425 1 49 . 1 1 121 121 LEU N N 15 123.863 0.02 . 1 . . . . . 121 LEU N . 27425 1 50 . 1 1 125 125 THR CA C 13 57.72 0.007 . 1 . . . . . 125 THR CA . 27425 1 51 . 1 1 126 126 ALA H H 1 8.057 0.002 . 1 . . . . . 126 ALA HA . 27425 1 52 . 1 1 126 126 ALA CA C 13 56.491 0.024 . 1 . . . . . 126 ALA CA . 27425 1 53 . 1 1 126 126 ALA N N 15 122.311 0.042 . 1 . . . . . 126 ALA N . 27425 1 54 . 1 1 127 127 ARG H H 1 8.178 0.001 . 1 . . . . . 127 ARG HA . 27425 1 55 . 1 1 127 127 ARG CA C 13 52.794 0.044 . 1 . . . . . 127 ARG CA . 27425 1 56 . 1 1 127 127 ARG N N 15 124.81 0.065 . 1 . . . . . 127 ARG N . 27425 1 57 . 1 1 128 128 GLY H H 1 8.399 0.002 . 1 . . . . . 128 GLY HA . 27425 1 58 . 1 1 128 128 GLY CA C 13 45.295 0.03 . 1 . . . . . 128 GLY CA . 27425 1 59 . 1 1 128 128 GLY N N 15 108.135 0.024 . 1 . . . . . 128 GLY N . 27425 1 60 . 1 1 129 129 ARG H H 1 8.114 0.001 . 1 . . . . . 129 ARG HA . 27425 1 61 . 1 1 129 129 ARG CA C 13 54.175 0.056 . 1 . . . . . 129 ARG CA . 27425 1 62 . 1 1 129 129 ARG N N 15 120.62 0.012 . 1 . . . . . 129 ARG N . 27425 1 63 . 1 1 130 130 PHE H H 1 8.083 0.003 . 1 . . . . . 130 PHE HA . 27425 1 64 . 1 1 130 130 PHE CA C 13 62.786 0.032 . 1 . . . . . 130 PHE CA . 27425 1 65 . 1 1 130 130 PHE N N 15 120.117 0.021 . 1 . . . . . 130 PHE N . 27425 1 66 . 1 1 135 135 GLU CA C 13 57.227 0.023 . 1 . . . . . 135 GLU CA . 27425 1 67 . 1 1 136 136 GLU H H 1 8.157 0.001 . 1 . . . . . 136 GLU HA . 27425 1 68 . 1 1 136 136 GLU CA C 13 54.372 0.002 . 1 . . . . . 136 GLU CA . 27425 1 69 . 1 1 136 136 GLU N N 15 121.642 0.035 . 1 . . . . . 136 GLU N . 27425 1 70 . 1 1 137 137 LEU H H 1 8.115 0.002 . 1 . . . . . 137 LEU HA . 27425 1 71 . 1 1 137 137 LEU CA C 13 50.328 0.016 . 1 . . . . . 137 LEU CA . 27425 1 72 . 1 1 137 137 LEU N N 15 123.777 0.055 . 1 . . . . . 137 LEU N . 27425 1 73 . 1 1 138 138 PHE H H 1 7.236 0.001 . 1 . . . . . 138 PHE HA . 27425 1 74 . 1 1 138 138 PHE CA C 13 50.063 0.02 . 1 . . . . . 138 PHE CA . 27425 1 75 . 1 1 138 138 PHE N N 15 110.637 0.021 . 1 . . . . . 138 PHE N . 27425 1 76 . 1 1 139 139 ARG H H 1 7.686 0.001 . 1 . . . . . 139 ARG HA . 27425 1 77 . 1 1 139 139 ARG CA C 13 59.076 0.031 . 1 . . . . . 139 ARG CA . 27425 1 78 . 1 1 139 139 ARG N N 15 126.013 0.013 . 1 . . . . . 139 ARG N . 27425 1 79 . 1 1 140 140 ASP H H 1 8.603 0.002 . 1 . . . . . 140 ASP HA . 27425 1 80 . 1 1 140 140 ASP CA C 13 52.53 0.011 . 1 . . . . . 140 ASP CA . 27425 1 81 . 1 1 140 140 ASP N N 15 117.122 0.036 . 1 . . . . . 140 ASP N . 27425 1 82 . 1 1 141 141 GLY H H 1 8.051 0.001 . 1 . . . . . 141 GLY HA . 27425 1 83 . 1 1 141 141 GLY CA C 13 45.282 0.032 . 1 . . . . . 141 GLY CA . 27425 1 84 . 1 1 141 141 GLY N N 15 107.095 0.021 . 1 . . . . . 141 GLY N . 27425 1 85 . 1 1 142 142 VAL H H 1 7.901 0.001 . 1 . . . . . 142 VAL HA . 27425 1 86 . 1 1 142 142 VAL CA C 13 52.05 0.052 . 1 . . . . . 142 VAL CA . 27425 1 87 . 1 1 142 142 VAL N N 15 123.387 0.011 . 1 . . . . . 142 VAL N . 27425 1 88 . 1 1 143 143 ASN H H 1 8.162 0.002 . 1 . . . . . 143 ASN HA . 27425 1 89 . 1 1 143 143 ASN CA C 13 50.328 0.011 . 1 . . . . . 143 ASN CA . 27425 1 90 . 1 1 143 143 ASN N N 15 124.781 0.024 . 1 . . . . . 143 ASN N . 27425 1 91 . 1 1 144 144 TRP H H 1 8.603 0.001 . 1 . . . . . 144 TRP HA . 27425 1 92 . 1 1 144 144 TRP CA C 13 63.298 0.023 . 1 . . . . . 144 TRP CA . 27425 1 93 . 1 1 144 144 TRP N N 15 117.122 0.059 . 1 . . . . . 144 TRP N . 27425 1 94 . 1 1 145 145 GLY H H 1 8.346 0.002 . 1 . . . . . 145 GLY HA . 27425 1 95 . 1 1 145 145 GLY CA C 13 45.312 0.027 . 1 . . . . . 145 GLY CA . 27425 1 96 . 1 1 145 145 GLY N N 15 108.836 0.062 . 1 . . . . . 145 GLY N . 27425 1 97 . 1 1 146 146 ARG H H 1 7.816 0.001 . 1 . . . . . 146 ARG HA . 27425 1 98 . 1 1 146 146 ARG CA C 13 61.226 0.031 . 1 . . . . . 146 ARG CA . 27425 1 99 . 1 1 146 146 ARG N N 15 119.562 0.026 . 1 . . . . . 146 ARG N . 27425 1 100 . 1 1 147 147 ILE H H 1 8.314 0.003 . 1 . . . . . 147 ILE HA . 27425 1 101 . 1 1 147 147 ILE CA C 13 57.538 0.032 . 1 . . . . . 147 ILE CA . 27425 1 102 . 1 1 147 147 ILE N N 15 123.811 0.023 . 1 . . . . . 147 ILE N . 27425 1 103 . 1 1 148 148 VAL CA C 13 60.187 0.033 . 1 . . . . . 148 VAL CA . 27425 1 104 . 1 1 149 149 ALA H H 1 7.977 0.001 . 1 . . . . . 149 ALA HA . 27425 1 105 . 1 1 149 149 ALA CA C 13 49.579 0.008 . 1 . . . . . 149 ALA CA . 27425 1 106 . 1 1 149 149 ALA N N 15 123.23 0.045 . 1 . . . . . 149 ALA N . 27425 1 107 . 1 1 150 150 PHE H H 1 8.374 0.001 . 1 . . . . . 150 PHE HA . 27425 1 108 . 1 1 150 150 PHE CA C 13 52.644 0.009 . 1 . . . . . 150 PHE CA . 27425 1 109 . 1 1 150 150 PHE N N 15 123.545 0.027 . 1 . . . . . 150 PHE N . 27425 1 110 . 1 1 151 151 PHE H H 1 7.855 0.002 . 1 . . . . . 151 PHE HA . 27425 1 111 . 1 1 151 151 PHE CA C 13 57.299 0.061 . 1 . . . . . 151 PHE CA . 27425 1 112 . 1 1 151 151 PHE N N 15 125.659 0.072 . 1 . . . . . 151 PHE N . 27425 1 113 . 1 1 152 152 GLU H H 1 7.98 0.001 . 1 . . . . . 152 GLU HA . 27425 1 114 . 1 1 152 152 GLU CA C 13 53.975 0.007 . 1 . . . . . 152 GLU CA . 27425 1 115 . 1 1 152 152 GLU N N 15 122.681 0.013 . 1 . . . . . 152 GLU N . 27425 1 116 . 1 1 153 153 PHE H H 1 8.017 0.001 . 1 . . . . . 153 PHE HA . 27425 1 117 . 1 1 153 153 PHE CA C 13 52.891 0.011 . 1 . . . . . 153 PHE CA . 27425 1 118 . 1 1 153 153 PHE N N 15 124.802 0.031 . 1 . . . . . 153 PHE N . 27425 1 119 . 1 1 154 154 GLY H H 1 8.297 0.002 . 1 . . . . . 154 GLY HA . 27425 1 120 . 1 1 154 154 GLY CA C 13 45.331 0.041 . 1 . . . . . 154 GLY CA . 27425 1 121 . 1 1 154 154 GLY N N 15 107.146 0.003 . 1 . . . . . 154 GLY N . 27425 1 122 . 1 1 155 155 GLY H H 1 8.408 0.001 . 1 . . . . . 155 GLY HA . 27425 1 123 . 1 1 155 155 GLY CA C 13 45.278 0.026 . 1 . . . . . 155 GLY CA . 27425 1 124 . 1 1 155 155 GLY N N 15 111.68 0.01 . 1 . . . . . 155 GLY N . 27425 1 125 . 1 1 156 156 VAL H H 1 7.778 0.001 . 1 . . . . . 156 VAL HA . 27425 1 126 . 1 1 156 156 VAL CA C 13 61.14 0.033 . 1 . . . . . 156 VAL CA . 27425 1 127 . 1 1 156 156 VAL N N 15 119.611 0.009 . 1 . . . . . 156 VAL N . 27425 1 128 . 1 1 158 158 CYS CA C 13 63.368 0.039 . 1 . . . . . 158 CYS CA . 27425 1 129 . 1 1 159 159 VAL H H 1 8.109 0.002 . 1 . . . . . 159 VAL HA . 27425 1 130 . 1 1 159 159 VAL CA C 13 62.172 0.049 . 1 . . . . . 159 VAL CA . 27425 1 131 . 1 1 159 159 VAL N N 15 119.566 0.073 . 1 . . . . . 159 VAL N . 27425 1 132 . 1 1 160 160 GLU H H 1 8.389 0.001 . 1 . . . . . 160 GLU HA . 27425 1 133 . 1 1 160 160 GLU CA C 13 60.538 0.03 . 1 . . . . . 160 GLU CA . 27425 1 134 . 1 1 160 160 GLU N N 15 122.819 0.024 . 1 . . . . . 160 GLU N . 27425 1 135 . 1 1 164 164 ARG H H 1 8.222 0.001 . 1 . . . . . 164 ARG HA . 27425 1 136 . 1 1 164 164 ARG CA C 13 55.647 0.02 . 1 . . . . . 164 ARG CA . 27425 1 137 . 1 1 164 164 ARG N N 15 120.38 0.037 . 1 . . . . . 164 ARG N . 27425 1 138 . 1 1 165 165 GLU H H 1 8.029 0.003 . 1 . . . . . 165 GLU HA . 27425 1 139 . 1 1 165 165 GLU CA C 13 58.65 0.007 . 1 . . . . . 165 GLU CA . 27425 1 140 . 1 1 165 165 GLU N N 15 116.529 0.047 . 1 . . . . . 165 GLU N . 27425 1 141 . 1 1 166 166 MET H H 1 8.026 0.001 . 1 . . . . . 166 MET HA . 27425 1 142 . 1 1 166 166 MET CA C 13 54.034 0.021 . 1 . . . . . 166 MET CA . 27425 1 143 . 1 1 166 166 MET N N 15 120.419 0.022 . 1 . . . . . 166 MET N . 27425 1 144 . 1 1 167 167 SER H H 1 8.011 0.001 . 1 . . . . . 167 SER HA . 27425 1 145 . 1 1 167 167 SER CA C 13 62.811 0.005 . 1 . . . . . 167 SER CA . 27425 1 146 . 1 1 167 167 SER N N 15 120.156 0.031 . 1 . . . . . 167 SER N . 27425 1 147 . 1 1 168 168 PRO CA C 13 63.321 0.055 . 1 . . . . . 168 PRO CA . 27425 1 148 . 1 1 169 169 LEU H H 1 7.913 0.001 . 1 . . . . . 169 LEU HA . 27425 1 149 . 1 1 169 169 LEU CA C 13 46.083 0.045 . 1 . . . . . 169 LEU CA . 27425 1 150 . 1 1 169 169 LEU N N 15 115.24 0.032 . 1 . . . . . 169 LEU N . 27425 1 151 . 1 1 172 172 ASN CA C 13 56.112 0.006 . 1 . . . . . 172 ASN CA . 27425 1 152 . 1 1 173 173 ILE H H 1 7.826 0.002 . 1 . . . . . 173 ILE HA . 27425 1 153 . 1 1 173 173 ILE CA C 13 63.267 0.008 . 1 . . . . . 173 ILE CA . 27425 1 154 . 1 1 173 173 ILE N N 15 120.658 0.046 . 1 . . . . . 173 ILE N . 27425 1 155 . 1 1 174 174 ALA H H 1 7.856 0.002 . 1 . . . . . 174 ALA HA . 27425 1 156 . 1 1 174 174 ALA CA C 13 59.21 0.038 . 1 . . . . . 174 ALA CA . 27425 1 157 . 1 1 174 174 ALA N N 15 119.972 0.024 . 1 . . . . . 174 ALA N . 27425 1 158 . 1 1 175 175 LEU H H 1 8.296 0.001 . 1 . . . . . 175 LEU HA . 27425 1 159 . 1 1 175 175 LEU CA C 13 53.562 0.042 . 1 . . . . . 175 LEU CA . 27425 1 160 . 1 1 175 175 LEU N N 15 122.706 0.02 . 1 . . . . . 175 LEU N . 27425 1 161 . 1 1 176 176 TRP H H 1 8.367 0.003 . 1 . . . . . 176 TRP HA . 27425 1 162 . 1 1 176 176 TRP CA C 13 55.517 0.011 . 1 . . . . . 176 TRP CA . 27425 1 163 . 1 1 176 176 TRP N N 15 121.544 0.031 . 1 . . . . . 176 TRP N . 27425 1 164 . 1 1 177 177 MET H H 1 8.216 0.001 . 1 . . . . . 177 MET HA . 27425 1 165 . 1 1 177 177 MET CA C 13 59.84 0.02 . 1 . . . . . 177 MET CA . 27425 1 166 . 1 1 177 177 MET N N 15 118.467 0.014 . 1 . . . . . 177 MET N . 27425 1 167 . 1 1 179 179 GLU H H 1 7.73 0.002 . 1 . . . . . 179 GLU HA . 27425 1 168 . 1 1 179 179 GLU CA C 13 57.458 0.034 . 1 . . . . . 179 GLU CA . 27425 1 169 . 1 1 179 179 GLU N N 15 125.295 0.057 . 1 . . . . . 179 GLU N . 27425 1 170 . 1 1 180 180 TYR H H 1 7.811 0.001 . 1 . . . . . 180 TYR HA . 27425 1 171 . 1 1 180 180 TYR CA C 13 60.024 0.023 . 1 . . . . . 180 TYR CA . 27425 1 172 . 1 1 180 180 TYR N N 15 122.696 0.042 . 1 . . . . . 180 TYR N . 27425 1 173 . 1 1 181 181 LEU H H 1 8.187 0.001 . 1 . . . . . 181 LEU HA . 27425 1 174 . 1 1 181 181 LEU CA C 13 56.092 0.022 . 1 . . . . . 181 LEU CA . 27425 1 175 . 1 1 181 181 LEU N N 15 120.141 0.066 . 1 . . . . . 181 LEU N . 27425 1 176 . 1 1 182 182 ASN CA C 13 56.342 0.033 . 1 . . . . . 182 ASN CA . 27425 1 177 . 1 1 183 183 ARG H H 1 8.059 0.002 . 1 . . . . . 183 ARG HA . 27425 1 178 . 1 1 183 183 ARG CA C 13 54.003 0.01 . 1 . . . . . 183 ARG CA . 27425 1 179 . 1 1 183 183 ARG N N 15 121.122 0.031 . 1 . . . . . 183 ARG N . 27425 1 180 . 1 1 184 184 HIS H H 1 7.963 0.001 . 1 . . . . . 184 HIS HA . 27425 1 181 . 1 1 184 184 HIS CA C 13 54.811 0.024 . 1 . . . . . 184 HIS CA . 27425 1 182 . 1 1 184 184 HIS N N 15 110.817 0.052 . 1 . . . . . 184 HIS N . 27425 1 183 . 1 1 185 185 LEU H H 1 8.25 0.003 . 1 . . . . . 185 LEU HA . 27425 1 184 . 1 1 185 185 LEU CA C 13 54.259 0.012 . 1 . . . . . 185 LEU CA . 27425 1 185 . 1 1 185 185 LEU N N 15 123.236 0.032 . 1 . . . . . 185 LEU N . 27425 1 186 . 1 1 186 186 HIS H H 1 7.81 0.001 . 1 . . . . . 186 HIS HA . 27425 1 187 . 1 1 186 186 HIS N N 15 123.603 0.065 . 1 . . . . . 186 HIS N . 27425 1 188 . 1 1 187 187 THR H H 1 7.952 0.001 . 1 . . . . . 187 THR HA . 27425 1 189 . 1 1 187 187 THR CA C 13 61.761 0.011 . 1 . . . . . 187 THR CA . 27425 1 190 . 1 1 187 187 THR N N 15 112.976 0.033 . 1 . . . . . 187 THR N . 27425 1 191 . 1 1 188 188 TRP H H 1 7.947 0.001 . 1 . . . . . 188 TRP HA . 27425 1 192 . 1 1 188 188 TRP CA C 13 58.189 0.032 . 1 . . . . . 188 TRP CA . 27425 1 193 . 1 1 188 188 TRP N N 15 128.101 0.043 . 1 . . . . . 188 TRP N . 27425 1 194 . 1 1 189 189 ILE H H 1 8.843 0.002 . 1 . . . . . 189 ILE HA . 27425 1 195 . 1 1 189 189 ILE CA C 13 65.012 0.012 . 1 . . . . . 189 ILE CA . 27425 1 196 . 1 1 189 189 ILE N N 15 121.017 0.031 . 1 . . . . . 189 ILE N . 27425 1 197 . 1 1 191 191 ASP H H 1 7.835 0.001 . 1 . . . . . 191 ASP HA . 27425 1 198 . 1 1 191 191 ASP CA C 13 53.728 0.034 . 1 . . . . . 191 ASP CA . 27425 1 199 . 1 1 191 191 ASP N N 15 120.308 0.068 . 1 . . . . . 191 ASP N . 27425 1 200 . 1 1 192 192 ASN H H 1 7.3 0.001 . 1 . . . . . 192 ASN HA . 27425 1 201 . 1 1 192 192 ASN CA C 13 52.369 0.023 . 1 . . . . . 192 ASN CA . 27425 1 202 . 1 1 192 192 ASN N N 15 124.79 0.009 . 1 . . . . . 192 ASN N . 27425 1 203 . 1 1 193 193 GLY H H 1 8.112 0.002 . 1 . . . . . 193 GLY HA . 27425 1 204 . 1 1 193 193 GLY CA C 13 44.486 0.03 . 1 . . . . . 193 GLY CA . 27425 1 205 . 1 1 193 193 GLY N N 15 108.276 0.022 . 1 . . . . . 193 GLY N . 27425 1 206 . 1 1 194 194 GLY CA C 13 44.835 0.019 . 1 . . . . . 194 GLY CA . 27425 1 207 . 1 1 195 195 TRP H H 1 8.043 0.001 . 1 . . . . . 195 TRP HA . 27425 1 208 . 1 1 195 195 TRP CA C 13 56.042 0.046 . 1 . . . . . 195 TRP CA . 27425 1 209 . 1 1 195 195 TRP N N 15 118.8 0.065 . 1 . . . . . 195 TRP N . 27425 1 210 . 1 1 196 196 ASP H H 1 7.788 0.001 . 1 . . . . . 196 ASP HA . 27425 1 211 . 1 1 196 196 ASP CA C 13 52.07 0.012 . 1 . . . . . 196 ASP CA . 27425 1 212 . 1 1 196 196 ASP N N 15 117.978 0.052 . 1 . . . . . 196 ASP N . 27425 1 213 . 1 1 197 197 ALA H H 1 8.196 0.001 . 1 . . . . . 197 ALA HA . 27425 1 214 . 1 1 197 197 ALA CA C 13 50.344 0.031 . 1 . . . . . 197 ALA CA . 27425 1 215 . 1 1 197 197 ALA N N 15 124.799 0.081 . 1 . . . . . 197 ALA N . 27425 1 216 . 1 1 198 198 PHE H H 1 7.749 0.003 . 1 . . . . . 198 PHE HA . 27425 1 217 . 1 1 198 198 PHE CA C 13 52.237 0.031 . 1 . . . . . 198 PHE CA . 27425 1 218 . 1 1 198 198 PHE N N 15 123.998 0.05 . 1 . . . . . 198 PHE N . 27425 1 219 . 1 1 199 199 VAL H H 1 8.173 0.002 . 1 . . . . . 199 VAL HA . 27425 1 220 . 1 1 199 199 VAL CA C 13 54.71 0.005 . 1 . . . . . 199 VAL CA . 27425 1 221 . 1 1 199 199 VAL N N 15 121.84 0.031 . 1 . . . . . 199 VAL N . 27425 1 222 . 1 1 200 200 GLU H H 1 8.273 0.001 . 1 . . . . . 200 GLU HA . 27425 1 223 . 1 1 200 200 GLU CA C 13 54.362 0.008 . 1 . . . . . 200 GLU CA . 27425 1 224 . 1 1 200 200 GLU N N 15 121.451 0.025 . 1 . . . . . 200 GLU N . 27425 1 225 . 1 1 201 201 LEU H H 1 7.977 0.001 . 1 . . . . . 201 LEU HA . 27425 1 226 . 1 1 201 201 LEU CA C 13 57.559 0.052 . 1 . . . . . 201 LEU CA . 27425 1 227 . 1 1 201 201 LEU N N 15 126.101 0.036 . 1 . . . . . 201 LEU N . 27425 1 228 . 1 1 202 202 TYR H H 1 8.292 0.002 . 1 . . . . . 202 TYR HA . 27425 1 229 . 1 1 202 202 TYR CA C 13 62.061 0.027 . 1 . . . . . 202 TYR CA . 27425 1 230 . 1 1 202 202 TYR N N 15 115.534 0.009 . 1 . . . . . 202 TYR N . 27425 1 231 . 1 1 203 203 GLY H H 1 8.356 0.001 . 1 . . . . . 203 GLY HA . 27425 1 232 . 1 1 203 203 GLY CA C 13 44.849 0.032 . 1 . . . . . 203 GLY CA . 27425 1 233 . 1 1 203 203 GLY N N 15 110.38 0.076 . 1 . . . . . 203 GLY N . 27425 1 234 . 1 1 205 205 SER H H 1 7.924 0.003 . 1 . . . . . 205 SER HA . 27425 1 235 . 1 1 205 205 SER CA C 13 57.05 0.021 . 1 . . . . . 205 SER CA . 27425 1 236 . 1 1 205 205 SER N N 15 114.589 0.036 . 1 . . . . . 205 SER N . 27425 1 237 . 1 1 206 206 MET H H 1 8.189 0.001 . 1 . . . . . 206 MET HA . 27425 1 238 . 1 1 206 206 MET CA C 13 59.827 0.03 . 1 . . . . . 206 MET CA . 27425 1 239 . 1 1 206 206 MET N N 15 122.163 0.031 . 1 . . . . . 206 MET N . 27425 1 stop_ save_