data_3085 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3085 _Entry.Title ; The interaction of acetate and formate with cobalt carbonic anhydrase An NMR study ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Ivano Bertini . . . 3085 2 Claudio Luchinat . . . 3085 3 Roberta Pierattelli . . . 3085 4 Alejandro Vila . J. . 3085 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3085 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 22 3085 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 3 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3085 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3085 1 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3085 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3085 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bertini, Ivano, Luchinat, Claudio, Pierattelli, Roberta, Vila, Alejandro J., "The interaction of acetate and formate with cobalt carbonic anhydrase An NMR study," Eur. J. Biochem. 208, 607-615 (1992). ; _Citation.Title ; The interaction of acetate and formate with cobalt carbonic anhydrase An NMR study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 208 _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 607 _Citation.Page_last 615 _Citation.Year 1992 _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.Entry_ID _Citation_author.Citation_ID 1 Ivano Bertini . . . 3085 1 2 Claudio Luchinat . . . 3085 1 3 Roberta Pierattelli . . . 3085 1 4 Alejandro Vila . J. . 3085 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_carbonic_anhydrase_II _Assembly.Sf_category assembly _Assembly.Sf_framecode system_carbonic_anhydrase_II _Assembly.Entry_ID 3085 _Assembly.ID 1 _Assembly.Name 'carbonic anhydrase II' _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 . _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 'carbonic anhydrase II' 1 $carbonic_anhydrase_II . . . . . . . . . 3085 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'carbonic anhydrase II' system 3085 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_carbonic_anhydrase_II _Entity.Sf_category entity _Entity.Sf_framecode carbonic_anhydrase_II _Entity.Entry_ID 3085 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'carbonic anhydrase II' _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 ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXHXHXXXX XXXXXXXXXXXXXXXXXXHX XXXXXXXXXXXXXXXXXXXX XXVXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXTT XXXXXXV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 207 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 4.2.1.1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'carbonic anhydrase II' common 3085 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . X . 3085 1 2 . X . 3085 1 3 . X . 3085 1 4 . X . 3085 1 5 . X . 3085 1 6 . X . 3085 1 7 . X . 3085 1 8 . X . 3085 1 9 . X . 3085 1 10 . X . 3085 1 11 . X . 3085 1 12 . X . 3085 1 13 . X . 3085 1 14 . X . 3085 1 15 . X . 3085 1 16 . X . 3085 1 17 . X . 3085 1 18 . X . 3085 1 19 . X . 3085 1 20 . X . 3085 1 21 . X . 3085 1 22 . X . 3085 1 23 . X . 3085 1 24 . X . 3085 1 25 . X . 3085 1 26 . X . 3085 1 27 . X . 3085 1 28 . X . 3085 1 29 . X . 3085 1 30 . X . 3085 1 31 . X . 3085 1 32 . X . 3085 1 33 . X . 3085 1 34 . X . 3085 1 35 . X . 3085 1 36 . X . 3085 1 37 . X . 3085 1 38 . X . 3085 1 39 . X . 3085 1 40 . X . 3085 1 41 . X . 3085 1 42 . X . 3085 1 43 . X . 3085 1 44 . X . 3085 1 45 . X . 3085 1 46 . X . 3085 1 47 . X . 3085 1 48 . X . 3085 1 49 . X . 3085 1 50 . X . 3085 1 51 . X . 3085 1 52 . X . 3085 1 53 . X . 3085 1 54 . X . 3085 1 55 . X . 3085 1 56 . X . 3085 1 57 . X . 3085 1 58 . X . 3085 1 59 . X . 3085 1 60 . X . 3085 1 61 . X . 3085 1 62 . X . 3085 1 63 . X . 3085 1 64 . X . 3085 1 65 . X . 3085 1 66 . X . 3085 1 67 . X . 3085 1 68 . X . 3085 1 69 . X . 3085 1 70 . X . 3085 1 71 . X . 3085 1 72 . X . 3085 1 73 . X . 3085 1 74 . X . 3085 1 75 . X . 3085 1 76 . X . 3085 1 77 . X . 3085 1 78 . X . 3085 1 79 . X . 3085 1 80 . X . 3085 1 81 . X . 3085 1 82 . X . 3085 1 83 . X . 3085 1 84 . X . 3085 1 85 . X . 3085 1 86 . X . 3085 1 87 . X . 3085 1 88 . X . 3085 1 89 . X . 3085 1 90 . X . 3085 1 91 . X . 3085 1 92 . X . 3085 1 93 . X . 3085 1 94 . HIS . 3085 1 95 . X . 3085 1 96 . HIS . 3085 1 97 . X . 3085 1 98 . X . 3085 1 99 . X . 3085 1 100 . X . 3085 1 101 . X . 3085 1 102 . X . 3085 1 103 . X . 3085 1 104 . X . 3085 1 105 . X . 3085 1 106 . X . 3085 1 107 . X . 3085 1 108 . X . 3085 1 109 . X . 3085 1 110 . X . 3085 1 111 . X . 3085 1 112 . X . 3085 1 113 . X . 3085 1 114 . X . 3085 1 115 . X . 3085 1 116 . X . 3085 1 117 . X . 3085 1 118 . X . 3085 1 119 . HIS . 3085 1 120 . X . 3085 1 121 . X . 3085 1 122 . X . 3085 1 123 . X . 3085 1 124 . X . 3085 1 125 . X . 3085 1 126 . X . 3085 1 127 . X . 3085 1 128 . X . 3085 1 129 . X . 3085 1 130 . X . 3085 1 131 . X . 3085 1 132 . X . 3085 1 133 . X . 3085 1 134 . X . 3085 1 135 . X . 3085 1 136 . X . 3085 1 137 . X . 3085 1 138 . X . 3085 1 139 . X . 3085 1 140 . X . 3085 1 141 . X . 3085 1 142 . X . 3085 1 143 . VAL . 3085 1 144 . X . 3085 1 145 . X . 3085 1 146 . X . 3085 1 147 . X . 3085 1 148 . X . 3085 1 149 . X . 3085 1 150 . X . 3085 1 151 . X . 3085 1 152 . X . 3085 1 153 . X . 3085 1 154 . X . 3085 1 155 . X . 3085 1 156 . X . 3085 1 157 . X . 3085 1 158 . X . 3085 1 159 . X . 3085 1 160 . X . 3085 1 161 . X . 3085 1 162 . X . 3085 1 163 . X . 3085 1 164 . X . 3085 1 165 . X . 3085 1 166 . X . 3085 1 167 . X . 3085 1 168 . X . 3085 1 169 . X . 3085 1 170 . X . 3085 1 171 . X . 3085 1 172 . X . 3085 1 173 . X . 3085 1 174 . X . 3085 1 175 . X . 3085 1 176 . X . 3085 1 177 . X . 3085 1 178 . X . 3085 1 179 . X . 3085 1 180 . X . 3085 1 181 . X . 3085 1 182 . X . 3085 1 183 . X . 3085 1 184 . X . 3085 1 185 . X . 3085 1 186 . X . 3085 1 187 . X . 3085 1 188 . X . 3085 1 189 . X . 3085 1 190 . X . 3085 1 191 . X . 3085 1 192 . X . 3085 1 193 . X . 3085 1 194 . X . 3085 1 195 . X . 3085 1 196 . X . 3085 1 197 . X . 3085 1 198 . X . 3085 1 199 . THR . 3085 1 200 . THR . 3085 1 201 . X . 3085 1 202 . X . 3085 1 203 . X . 3085 1 204 . X . 3085 1 205 . X . 3085 1 206 . X . 3085 1 207 . VAL . 3085 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 . X 1 1 3085 1 . X 2 2 3085 1 . X 3 3 3085 1 . X 4 4 3085 1 . X 5 5 3085 1 . X 6 6 3085 1 . X 7 7 3085 1 . X 8 8 3085 1 . X 9 9 3085 1 . X 10 10 3085 1 . X 11 11 3085 1 . X 12 12 3085 1 . X 13 13 3085 1 . X 14 14 3085 1 . X 15 15 3085 1 . X 16 16 3085 1 . X 17 17 3085 1 . X 18 18 3085 1 . X 19 19 3085 1 . X 20 20 3085 1 . X 21 21 3085 1 . X 22 22 3085 1 . X 23 23 3085 1 . X 24 24 3085 1 . X 25 25 3085 1 . X 26 26 3085 1 . X 27 27 3085 1 . X 28 28 3085 1 . X 29 29 3085 1 . X 30 30 3085 1 . X 31 31 3085 1 . X 32 32 3085 1 . X 33 33 3085 1 . X 34 34 3085 1 . X 35 35 3085 1 . X 36 36 3085 1 . X 37 37 3085 1 . X 38 38 3085 1 . X 39 39 3085 1 . X 40 40 3085 1 . X 41 41 3085 1 . X 42 42 3085 1 . X 43 43 3085 1 . X 44 44 3085 1 . X 45 45 3085 1 . X 46 46 3085 1 . X 47 47 3085 1 . X 48 48 3085 1 . X 49 49 3085 1 . X 50 50 3085 1 . X 51 51 3085 1 . X 52 52 3085 1 . X 53 53 3085 1 . X 54 54 3085 1 . X 55 55 3085 1 . X 56 56 3085 1 . X 57 57 3085 1 . X 58 58 3085 1 . X 59 59 3085 1 . X 60 60 3085 1 . X 61 61 3085 1 . X 62 62 3085 1 . X 63 63 3085 1 . X 64 64 3085 1 . X 65 65 3085 1 . X 66 66 3085 1 . X 67 67 3085 1 . X 68 68 3085 1 . X 69 69 3085 1 . X 70 70 3085 1 . X 71 71 3085 1 . X 72 72 3085 1 . X 73 73 3085 1 . X 74 74 3085 1 . X 75 75 3085 1 . X 76 76 3085 1 . X 77 77 3085 1 . X 78 78 3085 1 . X 79 79 3085 1 . X 80 80 3085 1 . X 81 81 3085 1 . X 82 82 3085 1 . X 83 83 3085 1 . X 84 84 3085 1 . X 85 85 3085 1 . X 86 86 3085 1 . X 87 87 3085 1 . X 88 88 3085 1 . X 89 89 3085 1 . X 90 90 3085 1 . X 91 91 3085 1 . X 92 92 3085 1 . X 93 93 3085 1 . HIS 94 94 3085 1 . X 95 95 3085 1 . HIS 96 96 3085 1 . X 97 97 3085 1 . X 98 98 3085 1 . X 99 99 3085 1 . X 100 100 3085 1 . X 101 101 3085 1 . X 102 102 3085 1 . X 103 103 3085 1 . X 104 104 3085 1 . X 105 105 3085 1 . X 106 106 3085 1 . X 107 107 3085 1 . X 108 108 3085 1 . X 109 109 3085 1 . X 110 110 3085 1 . X 111 111 3085 1 . X 112 112 3085 1 . X 113 113 3085 1 . X 114 114 3085 1 . X 115 115 3085 1 . X 116 116 3085 1 . X 117 117 3085 1 . X 118 118 3085 1 . HIS 119 119 3085 1 . X 120 120 3085 1 . X 121 121 3085 1 . X 122 122 3085 1 . X 123 123 3085 1 . X 124 124 3085 1 . X 125 125 3085 1 . X 126 126 3085 1 . X 127 127 3085 1 . X 128 128 3085 1 . X 129 129 3085 1 . X 130 130 3085 1 . X 131 131 3085 1 . X 132 132 3085 1 . X 133 133 3085 1 . X 134 134 3085 1 . X 135 135 3085 1 . X 136 136 3085 1 . X 137 137 3085 1 . X 138 138 3085 1 . X 139 139 3085 1 . X 140 140 3085 1 . X 141 141 3085 1 . X 142 142 3085 1 . VAL 143 143 3085 1 . X 144 144 3085 1 . X 145 145 3085 1 . X 146 146 3085 1 . X 147 147 3085 1 . X 148 148 3085 1 . X 149 149 3085 1 . X 150 150 3085 1 . X 151 151 3085 1 . X 152 152 3085 1 . X 153 153 3085 1 . X 154 154 3085 1 . X 155 155 3085 1 . X 156 156 3085 1 . X 157 157 3085 1 . X 158 158 3085 1 . X 159 159 3085 1 . X 160 160 3085 1 . X 161 161 3085 1 . X 162 162 3085 1 . X 163 163 3085 1 . X 164 164 3085 1 . X 165 165 3085 1 . X 166 166 3085 1 . X 167 167 3085 1 . X 168 168 3085 1 . X 169 169 3085 1 . X 170 170 3085 1 . X 171 171 3085 1 . X 172 172 3085 1 . X 173 173 3085 1 . X 174 174 3085 1 . X 175 175 3085 1 . X 176 176 3085 1 . X 177 177 3085 1 . X 178 178 3085 1 . X 179 179 3085 1 . X 180 180 3085 1 . X 181 181 3085 1 . X 182 182 3085 1 . X 183 183 3085 1 . X 184 184 3085 1 . X 185 185 3085 1 . X 186 186 3085 1 . X 187 187 3085 1 . X 188 188 3085 1 . X 189 189 3085 1 . X 190 190 3085 1 . X 191 191 3085 1 . X 192 192 3085 1 . X 193 193 3085 1 . X 194 194 3085 1 . X 195 195 3085 1 . X 196 196 3085 1 . X 197 197 3085 1 . X 198 198 3085 1 . THR 199 199 3085 1 . THR 200 200 3085 1 . X 201 201 3085 1 . X 202 202 3085 1 . X 203 203 3085 1 . X 204 204 3085 1 . X 205 205 3085 1 . X 206 206 3085 1 . VAL 207 207 3085 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 3085 _Entity_natural_src_list.ID 1 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 3085 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $carbonic_anhydrase_II . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3085 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3085 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 3085 _Sample_condition_list.ID 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 . na 3085 1 temperature 298 . K 3085 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 3085 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 3085 _NMR_spectrometer_list.ID 1 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 unknown unknown . 0 'spectrometer information not available' . . 3085 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 3085 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 3085 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . H2O/HDO . . . . . ppm 4.8 . . . . . . . . . . . . 3085 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 3085 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 3085 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.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 94 94 HIS HD1 H 1 66.9 . . 1 . . . . . . . . 3085 1 2 . 1 1 96 96 HIS HD1 H 1 55.7 . . 1 . . . . . . . . 3085 1 3 . 1 1 119 119 HIS HD2 H 1 67.5 . . 1 . . . . . . . . 3085 1 4 . 1 1 119 119 HIS HE2 H 1 76.3 . . 1 . . . . . . . . 3085 1 5 . 1 1 143 143 VAL HG11 H 1 -4 . . 1 . . . . . . . . 3085 1 6 . 1 1 143 143 VAL HG12 H 1 -4 . . 1 . . . . . . . . 3085 1 7 . 1 1 143 143 VAL HG13 H 1 -4 . . 1 . . . . . . . . 3085 1 8 . 1 1 143 143 VAL HG21 H 1 -4 . . 1 . . . . . . . . 3085 1 9 . 1 1 143 143 VAL HG22 H 1 -4 . . 1 . . . . . . . . 3085 1 10 . 1 1 143 143 VAL HG23 H 1 -4 . . 1 . . . . . . . . 3085 1 11 . 1 1 199 199 THR HG21 H 1 -12.1 . . 1 . . . . . . . . 3085 1 12 . 1 1 199 199 THR HG22 H 1 -12.1 . . 1 . . . . . . . . 3085 1 13 . 1 1 199 199 THR HG23 H 1 -12.1 . . 1 . . . . . . . . 3085 1 14 . 1 1 200 200 THR HG21 H 1 16.3 . . 1 . . . . . . . . 3085 1 15 . 1 1 200 200 THR HG22 H 1 16.3 . . 1 . . . . . . . . 3085 1 16 . 1 1 200 200 THR HG23 H 1 16.3 . . 1 . . . . . . . . 3085 1 17 . 1 1 207 207 VAL HG11 H 1 3.12 . . 2 . . . . . . . . 3085 1 18 . 1 1 207 207 VAL HG12 H 1 3.12 . . 2 . . . . . . . . 3085 1 19 . 1 1 207 207 VAL HG13 H 1 3.12 . . 2 . . . . . . . . 3085 1 20 . 1 1 207 207 VAL HG21 H 1 4.15 . . 2 . . . . . . . . 3085 1 21 . 1 1 207 207 VAL HG22 H 1 4.15 . . 2 . . . . . . . . 3085 1 22 . 1 1 207 207 VAL HG23 H 1 4.15 . . 2 . . . . . . . . 3085 1 stop_ save_