data_53341 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53341 _Entry.Title ; 2-dimensional and 3-dimensional [1H,13C] spectra for Ile delta1-13CH3 labeled caspase-6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-09-04 _Entry.Accession_date 2025-09-04 _Entry.Last_release_date 2025-09-04 _Entry.Original_release_date 2025-09-04 _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 ; These peak lists and ucsf spectra are submitted alongside a publication entitled "Region-specific dynamics govern caspase-6 function and regulation." ; _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 Nathanael Kuzio . J. . 0000-0002-7304-3269 53341 2 Marco Tonelli . . . . 53341 3 Jasna Fejzo . . . . 53341 4 Jeanne Hardy . A. . 0000-0002-3406-7997 53341 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Massachusetts Amherst' . 53341 2 . 'National Magnetic Resonance Facility at Madison (NMRFAM)' . 53341 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 15 53341 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-08-03 . original BMRB . 53341 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2WDP 'Helical structure of caspase-6' 53341 PDB 3OD5 'Strand structure of caspase-6' 53341 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53341 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41270077 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An NMR sample preparation case study: Considerations for the self-destructive protease caspase-6 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 20 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0337291 _Citation.Page_last e0337291 _Citation.Year 2025 _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 Nathanael Kuzio . J. . . 53341 1 2 Marco Tonelli . . . . 53341 1 3 Jasna Fejzo . . . . 53341 1 4 Jeanne Hardy . A. . . 53341 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID caspase-6 53341 1 'helix-strand interconversion' 53341 1 proteases 53341 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53341 _Assembly.ID 1 _Assembly.Name 'mature caspase-6 homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 30158.59 _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 'Unliganded caspase-6, chain 1' 1 $entity_1 . . yes native yes no . . . 53341 1 2 'Unliganded caspase-6, chain 2' 1 $entity_1 . . no native yes no . . . 53341 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53341 _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 ; AFYKREMFDPAEKYKMDHRR RGIALIFNHERFFWHLTLPE RRGTCADRDNLTRRFSDLGF EVKCFNDLKAEELLLKIHEV STVSHADADCFVCVFLSHGE GNHIYAYDAKIEIQTLTGLF KGDKCHSLVGKPKIFIIQAC RGNQHDVPVIPLDVVD-AAS VYTLPAGADFLMCYSVAEGY YSHRETVNGSWYIQDLCEML GKYGSSLEFTELLTLVNRKV SQRRVDFCKDPSAIGKKQVP CFASMLTKKLHFFPKSNHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 263 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'An apoptotic human protease involved in neurodegeneration.' 53341 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 . ALA . 53341 1 2 . PHE . 53341 1 3 . TYR . 53341 1 4 . LYS . 53341 1 5 . ARG . 53341 1 6 . GLU . 53341 1 7 . MET . 53341 1 8 . PHE . 53341 1 9 . ASP . 53341 1 10 . PRO . 53341 1 11 . ALA . 53341 1 12 . GLU . 53341 1 13 . LYS . 53341 1 14 . TYR . 53341 1 15 . LYS . 53341 1 16 . MET . 53341 1 17 . ASP . 53341 1 18 . HIS . 53341 1 19 . ARG . 53341 1 20 . ARG . 53341 1 21 . ARG . 53341 1 22 . GLY . 53341 1 23 . ILE . 53341 1 24 . ALA . 53341 1 25 . LEU . 53341 1 26 . ILE . 53341 1 27 . PHE . 53341 1 28 . ASN . 53341 1 29 . HIS . 53341 1 30 . GLU . 53341 1 31 . ARG . 53341 1 32 . PHE . 53341 1 33 . PHE . 53341 1 34 . TRP . 53341 1 35 . HIS . 53341 1 36 . LEU . 53341 1 37 . THR . 53341 1 38 . LEU . 53341 1 39 . PRO . 53341 1 40 . GLU . 53341 1 41 . ARG . 53341 1 42 . ARG . 53341 1 43 . GLY . 53341 1 44 . THR . 53341 1 45 . CYS . 53341 1 46 . ALA . 53341 1 47 . ASP . 53341 1 48 . ARG . 53341 1 49 . ASP . 53341 1 50 . ASN . 53341 1 51 . LEU . 53341 1 52 . THR . 53341 1 53 . ARG . 53341 1 54 . ARG . 53341 1 55 . PHE . 53341 1 56 . SER . 53341 1 57 . ASP . 53341 1 58 . LEU . 53341 1 59 . GLY . 53341 1 60 . PHE . 53341 1 61 . GLU . 53341 1 62 . VAL . 53341 1 63 . LYS . 53341 1 64 . CYS . 53341 1 65 . PHE . 53341 1 66 . ASN . 53341 1 67 . ASP . 53341 1 68 . LEU . 53341 1 69 . LYS . 53341 1 70 . ALA . 53341 1 71 . GLU . 53341 1 72 . GLU . 53341 1 73 . LEU . 53341 1 74 . LEU . 53341 1 75 . LEU . 53341 1 76 . LYS . 53341 1 77 . ILE . 53341 1 78 . HIS . 53341 1 79 . GLU . 53341 1 80 . VAL . 53341 1 81 . SER . 53341 1 82 . THR . 53341 1 83 . VAL . 53341 1 84 . SER . 53341 1 85 . HIS . 53341 1 86 . ALA . 53341 1 87 . ASP . 53341 1 88 . ALA . 53341 1 89 . ASP . 53341 1 90 . CYS . 53341 1 91 . PHE . 53341 1 92 . VAL . 53341 1 93 . CYS . 53341 1 94 . VAL . 53341 1 95 . PHE . 53341 1 96 . LEU . 53341 1 97 . SER . 53341 1 98 . HIS . 53341 1 99 . GLY . 53341 1 100 . GLU . 53341 1 101 . GLY . 53341 1 102 . ASN . 53341 1 103 . HIS . 53341 1 104 . ILE . 53341 1 105 . TYR . 53341 1 106 . ALA . 53341 1 107 . TYR . 53341 1 108 . ASP . 53341 1 109 . ALA . 53341 1 110 . LYS . 53341 1 111 . ILE . 53341 1 112 . GLU . 53341 1 113 . ILE . 53341 1 114 . GLN . 53341 1 115 . THR . 53341 1 116 . LEU . 53341 1 117 . THR . 53341 1 118 . GLY . 53341 1 119 . LEU . 53341 1 120 . PHE . 53341 1 121 . LYS . 53341 1 122 . GLY . 53341 1 123 . ASP . 53341 1 124 . LYS . 53341 1 125 . CYS . 53341 1 126 . HIS . 53341 1 127 . SER . 53341 1 128 . LEU . 53341 1 129 . VAL . 53341 1 130 . GLY . 53341 1 131 . LYS . 53341 1 132 . PRO . 53341 1 133 . LYS . 53341 1 134 . ILE . 53341 1 135 . PHE . 53341 1 136 . ILE . 53341 1 137 . ILE . 53341 1 138 . GLN . 53341 1 139 . ALA . 53341 1 140 . CYS . 53341 1 141 . ARG . 53341 1 142 . GLY . 53341 1 143 . ASN . 53341 1 144 . GLN . 53341 1 145 . HIS . 53341 1 146 . ASP . 53341 1 147 . VAL . 53341 1 148 . PRO . 53341 1 149 . VAL . 53341 1 150 . ILE . 53341 1 151 . PRO . 53341 1 152 . LEU . 53341 1 153 . ASP . 53341 1 154 . VAL . 53341 1 155 . VAL . 53341 1 156 . ASP . 53341 1 157 . X . 53341 1 158 . ALA . 53341 1 159 . ALA . 53341 1 160 . SER . 53341 1 161 . VAL . 53341 1 162 . TYR . 53341 1 163 . THR . 53341 1 164 . LEU . 53341 1 165 . PRO . 53341 1 166 . ALA . 53341 1 167 . GLY . 53341 1 168 . ALA . 53341 1 169 . ASP . 53341 1 170 . PHE . 53341 1 171 . LEU . 53341 1 172 . MET . 53341 1 173 . CYS . 53341 1 174 . TYR . 53341 1 175 . SER . 53341 1 176 . VAL . 53341 1 177 . ALA . 53341 1 178 . GLU . 53341 1 179 . GLY . 53341 1 180 . TYR . 53341 1 181 . TYR . 53341 1 182 . SER . 53341 1 183 . HIS . 53341 1 184 . ARG . 53341 1 185 . GLU . 53341 1 186 . THR . 53341 1 187 . VAL . 53341 1 188 . ASN . 53341 1 189 . GLY . 53341 1 190 . SER . 53341 1 191 . TRP . 53341 1 192 . TYR . 53341 1 193 . ILE . 53341 1 194 . GLN . 53341 1 195 . ASP . 53341 1 196 . LEU . 53341 1 197 . CYS . 53341 1 198 . GLU . 53341 1 199 . MET . 53341 1 200 . LEU . 53341 1 201 . GLY . 53341 1 202 . LYS . 53341 1 203 . TYR . 53341 1 204 . GLY . 53341 1 205 . SER . 53341 1 206 . SER . 53341 1 207 . LEU . 53341 1 208 . GLU . 53341 1 209 . PHE . 53341 1 210 . THR . 53341 1 211 . GLU . 53341 1 212 . LEU . 53341 1 213 . LEU . 53341 1 214 . THR . 53341 1 215 . LEU . 53341 1 216 . VAL . 53341 1 217 . ASN . 53341 1 218 . ARG . 53341 1 219 . LYS . 53341 1 220 . VAL . 53341 1 221 . SER . 53341 1 222 . GLN . 53341 1 223 . ARG . 53341 1 224 . ARG . 53341 1 225 . VAL . 53341 1 226 . ASP . 53341 1 227 . PHE . 53341 1 228 . CYS . 53341 1 229 . LYS . 53341 1 230 . ASP . 53341 1 231 . PRO . 53341 1 232 . SER . 53341 1 233 . ALA . 53341 1 234 . ILE . 53341 1 235 . GLY . 53341 1 236 . LYS . 53341 1 237 . LYS . 53341 1 238 . GLN . 53341 1 239 . VAL . 53341 1 240 . PRO . 53341 1 241 . CYS . 53341 1 242 . PHE . 53341 1 243 . ALA . 53341 1 244 . SER . 53341 1 245 . MET . 53341 1 246 . LEU . 53341 1 247 . THR . 53341 1 248 . LYS . 53341 1 249 . LYS . 53341 1 250 . LEU . 53341 1 251 . HIS . 53341 1 252 . PHE . 53341 1 253 . PHE . 53341 1 254 . PRO . 53341 1 255 . LYS . 53341 1 256 . SER . 53341 1 257 . ASN . 53341 1 258 . HIS . 53341 1 259 . HIS . 53341 1 260 . HIS . 53341 1 261 . HIS . 53341 1 262 . HIS . 53341 1 263 . HIS . 53341 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 . ALA 1 1 53341 1 . PHE 2 2 53341 1 . TYR 3 3 53341 1 . LYS 4 4 53341 1 . ARG 5 5 53341 1 . GLU 6 6 53341 1 . MET 7 7 53341 1 . PHE 8 8 53341 1 . ASP 9 9 53341 1 . PRO 10 10 53341 1 . ALA 11 11 53341 1 . GLU 12 12 53341 1 . LYS 13 13 53341 1 . TYR 14 14 53341 1 . LYS 15 15 53341 1 . MET 16 16 53341 1 . ASP 17 17 53341 1 . HIS 18 18 53341 1 . ARG 19 19 53341 1 . ARG 20 20 53341 1 . ARG 21 21 53341 1 . GLY 22 22 53341 1 . ILE 23 23 53341 1 . ALA 24 24 53341 1 . LEU 25 25 53341 1 . ILE 26 26 53341 1 . PHE 27 27 53341 1 . ASN 28 28 53341 1 . HIS 29 29 53341 1 . GLU 30 30 53341 1 . ARG 31 31 53341 1 . PHE 32 32 53341 1 . PHE 33 33 53341 1 . TRP 34 34 53341 1 . HIS 35 35 53341 1 . LEU 36 36 53341 1 . THR 37 37 53341 1 . LEU 38 38 53341 1 . PRO 39 39 53341 1 . GLU 40 40 53341 1 . ARG 41 41 53341 1 . ARG 42 42 53341 1 . GLY 43 43 53341 1 . THR 44 44 53341 1 . CYS 45 45 53341 1 . ALA 46 46 53341 1 . ASP 47 47 53341 1 . ARG 48 48 53341 1 . ASP 49 49 53341 1 . ASN 50 50 53341 1 . LEU 51 51 53341 1 . THR 52 52 53341 1 . ARG 53 53 53341 1 . ARG 54 54 53341 1 . PHE 55 55 53341 1 . SER 56 56 53341 1 . ASP 57 57 53341 1 . LEU 58 58 53341 1 . GLY 59 59 53341 1 . PHE 60 60 53341 1 . GLU 61 61 53341 1 . VAL 62 62 53341 1 . LYS 63 63 53341 1 . CYS 64 64 53341 1 . PHE 65 65 53341 1 . ASN 66 66 53341 1 . ASP 67 67 53341 1 . LEU 68 68 53341 1 . LYS 69 69 53341 1 . ALA 70 70 53341 1 . GLU 71 71 53341 1 . GLU 72 72 53341 1 . LEU 73 73 53341 1 . LEU 74 74 53341 1 . LEU 75 75 53341 1 . LYS 76 76 53341 1 . ILE 77 77 53341 1 . HIS 78 78 53341 1 . GLU 79 79 53341 1 . VAL 80 80 53341 1 . SER 81 81 53341 1 . THR 82 82 53341 1 . VAL 83 83 53341 1 . SER 84 84 53341 1 . HIS 85 85 53341 1 . ALA 86 86 53341 1 . ASP 87 87 53341 1 . ALA 88 88 53341 1 . ASP 89 89 53341 1 . CYS 90 90 53341 1 . PHE 91 91 53341 1 . VAL 92 92 53341 1 . CYS 93 93 53341 1 . VAL 94 94 53341 1 . PHE 95 95 53341 1 . LEU 96 96 53341 1 . SER 97 97 53341 1 . HIS 98 98 53341 1 . GLY 99 99 53341 1 . GLU 100 100 53341 1 . GLY 101 101 53341 1 . ASN 102 102 53341 1 . HIS 103 103 53341 1 . ILE 104 104 53341 1 . TYR 105 105 53341 1 . ALA 106 106 53341 1 . TYR 107 107 53341 1 . ASP 108 108 53341 1 . ALA 109 109 53341 1 . LYS 110 110 53341 1 . ILE 111 111 53341 1 . GLU 112 112 53341 1 . ILE 113 113 53341 1 . GLN 114 114 53341 1 . THR 115 115 53341 1 . LEU 116 116 53341 1 . THR 117 117 53341 1 . GLY 118 118 53341 1 . LEU 119 119 53341 1 . PHE 120 120 53341 1 . LYS 121 121 53341 1 . GLY 122 122 53341 1 . ASP 123 123 53341 1 . LYS 124 124 53341 1 . CYS 125 125 53341 1 . HIS 126 126 53341 1 . SER 127 127 53341 1 . LEU 128 128 53341 1 . VAL 129 129 53341 1 . GLY 130 130 53341 1 . LYS 131 131 53341 1 . PRO 132 132 53341 1 . LYS 133 133 53341 1 . ILE 134 134 53341 1 . PHE 135 135 53341 1 . ILE 136 136 53341 1 . ILE 137 137 53341 1 . GLN 138 138 53341 1 . ALA 139 139 53341 1 . CYS 140 140 53341 1 . ARG 141 141 53341 1 . GLY 142 142 53341 1 . ASN 143 143 53341 1 . GLN 144 144 53341 1 . HIS 145 145 53341 1 . ASP 146 146 53341 1 . VAL 147 147 53341 1 . PRO 148 148 53341 1 . VAL 149 149 53341 1 . ILE 150 150 53341 1 . PRO 151 151 53341 1 . LEU 152 152 53341 1 . ASP 153 153 53341 1 . VAL 154 154 53341 1 . VAL 155 155 53341 1 . ASP 156 156 53341 1 . X 157 157 53341 1 . ALA 158 158 53341 1 . ALA 159 159 53341 1 . SER 160 160 53341 1 . VAL 161 161 53341 1 . TYR 162 162 53341 1 . THR 163 163 53341 1 . LEU 164 164 53341 1 . PRO 165 165 53341 1 . ALA 166 166 53341 1 . GLY 167 167 53341 1 . ALA 168 168 53341 1 . ASP 169 169 53341 1 . PHE 170 170 53341 1 . LEU 171 171 53341 1 . MET 172 172 53341 1 . CYS 173 173 53341 1 . TYR 174 174 53341 1 . SER 175 175 53341 1 . VAL 176 176 53341 1 . ALA 177 177 53341 1 . GLU 178 178 53341 1 . GLY 179 179 53341 1 . TYR 180 180 53341 1 . TYR 181 181 53341 1 . SER 182 182 53341 1 . HIS 183 183 53341 1 . ARG 184 184 53341 1 . GLU 185 185 53341 1 . THR 186 186 53341 1 . VAL 187 187 53341 1 . ASN 188 188 53341 1 . GLY 189 189 53341 1 . SER 190 190 53341 1 . TRP 191 191 53341 1 . TYR 192 192 53341 1 . ILE 193 193 53341 1 . GLN 194 194 53341 1 . ASP 195 195 53341 1 . LEU 196 196 53341 1 . CYS 197 197 53341 1 . GLU 198 198 53341 1 . MET 199 199 53341 1 . LEU 200 200 53341 1 . GLY 201 201 53341 1 . LYS 202 202 53341 1 . TYR 203 203 53341 1 . GLY 204 204 53341 1 . SER 205 205 53341 1 . SER 206 206 53341 1 . LEU 207 207 53341 1 . GLU 208 208 53341 1 . PHE 209 209 53341 1 . THR 210 210 53341 1 . GLU 211 211 53341 1 . LEU 212 212 53341 1 . LEU 213 213 53341 1 . THR 214 214 53341 1 . LEU 215 215 53341 1 . VAL 216 216 53341 1 . ASN 217 217 53341 1 . ARG 218 218 53341 1 . LYS 219 219 53341 1 . VAL 220 220 53341 1 . SER 221 221 53341 1 . GLN 222 222 53341 1 . ARG 223 223 53341 1 . ARG 224 224 53341 1 . VAL 225 225 53341 1 . ASP 226 226 53341 1 . PHE 227 227 53341 1 . CYS 228 228 53341 1 . LYS 229 229 53341 1 . ASP 230 230 53341 1 . PRO 231 231 53341 1 . SER 232 232 53341 1 . ALA 233 233 53341 1 . ILE 234 234 53341 1 . GLY 235 235 53341 1 . LYS 236 236 53341 1 . LYS 237 237 53341 1 . GLN 238 238 53341 1 . VAL 239 239 53341 1 . PRO 240 240 53341 1 . CYS 241 241 53341 1 . PHE 242 242 53341 1 . ALA 243 243 53341 1 . SER 244 244 53341 1 . MET 245 245 53341 1 . LEU 246 246 53341 1 . THR 247 247 53341 1 . LYS 248 248 53341 1 . LYS 249 249 53341 1 . LEU 250 250 53341 1 . HIS 251 251 53341 1 . PHE 252 252 53341 1 . PHE 253 253 53341 1 . PRO 254 254 53341 1 . LYS 255 255 53341 1 . SER 256 256 53341 1 . ASN 257 257 53341 1 . HIS 258 258 53341 1 . HIS 259 259 53341 1 . HIS 260 260 53341 1 . HIS 261 261 53341 1 . HIS 262 262 53341 1 . HIS 263 263 53341 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 53341 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . 53341 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 53341 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . plasmid . . pET11a . . . 53341 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53341 _Sample.ID 1 _Sample.Name '13C-Isoleucine-methyl-labeled caspase-6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 homodimer' [U-13C]-Ile . . 1 $entity_1 . . 140 80 200 uM . . . . 53341 1 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 53341 1 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53341 1 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 1 5 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 53341 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53341 _Sample.ID 2 _Sample.Name '13C-Isoleucine-methyl-labeled caspase-6 S257D' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 S257D homodimer' [U-13C]-Ile . . 1 $entity_1 . . 140 80 200 uM . . . . 53341 2 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 53341 2 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53341 2 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 2 5 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 53341 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53341 _Sample.ID 3 _Sample.Name 'VEID-bound 13C-Isoleucine-methyl-labeled caspase-6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 homodimer' [U-13C]-Ile . . 1 $entity_1 . . 140 80 200 uM . . . . 53341 3 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 53341 3 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53341 3 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 3 5 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 53341 3 6 VEID-CHO 'natural abundance' . . . . . . 200 . . uM . . . . 53341 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53341 _Sample.ID 4 _Sample.Name 'No reductant 13C-Isoleucine-methyl-labeled caspase-6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 homodimer' [U-13C]-Ile . . 1 $entity_1 . . 90 80 100 uM . . . . 53341 4 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 53341 4 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53341 4 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53341 _Sample.ID 5 _Sample.Name 'Zn2+-bound 13C-Isoleucine-methyl-labeled caspase-6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 homodimer' [U-13C]-Ile . . 1 $entity_1 . . 90 80 100 uM . . . . 53341 5 2 TRIS '[U-99% 2H]' . . . . . . 20 . . mM . . . . 53341 5 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 53341 5 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 5 5 ZnCl2 'natural abundance' . . . . . . 500 . . uM . . . . 53341 5 6 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 53341 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 53341 _Sample.ID 6 _Sample.Name 'VEID-bound Low pH 13C-Isoleucine-methyl-labeled caspase-6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 homodimer' [U-13C]-Ile . . 1 $entity_1 . . 50 . . uM . . . . 53341 6 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 53341 6 3 NaCl 'natural abundance' . . . . . . 180 . . mM . . . . 53341 6 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 6 5 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 53341 6 6 VEID-CHO 'natural abundance' . . . . . . 100 . . uM . . . . 53341 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 53341 _Sample.ID 7 _Sample.Name 'Low pH 13C-Isoleucine-methyl-labeled caspase-6' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'mature caspase-6 homodimer' [U-13C]-Ile . . 1 $entity_1 . . 50 . . uM . . . . 53341 7 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 53341 7 3 NaCl 'natural abundance' . . . . . . 180 . . mM . . . . 53341 7 4 glycerol '[U-99% 2H]' . . . . . . 5 . . % . . . . 53341 7 5 DTT '[U-99% 2H]' . . . . . . 10 . . mM . . . . 53341 7 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 53341 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'High temperature' _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 8.5 . pH 53341 1 pressure 1 . atm 53341 1 temperature 308 . K 53341 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53341 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Medium temperature' _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 8.5 . pH 53341 2 pressure 1 . atm 53341 2 temperature 298 . K 53341 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 53341 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'Low temperature' _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 8.5 . pH 53341 3 pressure 1 . atm 53341 3 temperature 288 . K 53341 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 53341 _Sample_condition_list.ID 4 _Sample_condition_list.Name '20C Temperature' _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 8.5 . pH 53341 4 pressure 1 . atm 53341 4 temperature 293 . K 53341 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 53341 _Sample_condition_list.ID 5 _Sample_condition_list.Name 'Low pH' _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 . pH 53341 5 pressure 1 . atm 53341 5 temperature 298 . K 53341 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53341 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53341 1 processing . 53341 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53341 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53341 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53341 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 53341 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 53341 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III HD 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53341 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker AVANCE III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53341 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker AVANCE NEO 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 53341 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Bruker AVANCE NEO 1.1 GHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1100 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 53341 _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-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53341 1 2 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53341 1 3 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53341 1 4 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53341 1 5 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53341 1 6 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53341 1 7 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 8 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 9 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 10 '2D 1H-13C HMQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 11 '2D 1H-13C HMQC' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 12 '2D 1H-13C HMQC' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53341 1 13 '2D 1H-13C HMQC' no no no . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 14 '2D 1H-13C HMQC' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53341 1 15 '2D 1H-13C HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53341 1 16 '3D 13C-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53341 1 17 '3D 13C-separated NOESY' no yes no . . . . . . . . . . 3 $sample_3 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53341 1 18 '3D 13C-separated NOESY' no yes no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53341 1 19 'pseudo 3D 1H single-quantum CPMG relaxation dispersion' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53341 1 20 'pseudo 3D 1H single-quantum CPMG relaxation dispersion' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53341 1 21 '3D [13C,1H,13C] ZZ-exchange' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53341 1 22 '3D [13C,1H,13C] ZZ-exchange' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53341 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 53341 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 H2O protons . . . . ppm . external indirect 0.251449530 . . . . . 53341 1 H 1 H2O protons . . . . ppm . external direct 1.000000000 . . . . . 53341 1 N 15 H2O protons . . . . ppm . na indirect 0.101329118 . . . . . 53341 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 15C and 600MHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 3 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_3 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.536 1.273 I46 13.584 0.928 I173-A 13.713 0.892 I160 14.310 0.789 I134 15.413 0.780 I157 14.686 0.637 I49 14.789 0.595 I270-A 12.556 0.883 I270-B 13.324 0.880 I136 13.566 0.735 I173-B 12.586 0.837 I127 14.627 0.359 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3773.585 Hz . . . . . . 53341 1 2 . . H 1 HD1 . 'not observed' 7812.500 Hz . . . . . . 53341 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 25C and 600MHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.419 1.271 I46 13.642 0.931 I173-A 13.713 0.892 I160 14.315 0.794 I134 15.334 0.792 I157 14.704 0.628 I49 14.791 0.595 I270-A 12.548 0.881 I127 14.525 0.363 I136 13.446 0.735 I270-B 13.361 0.893 I173-B 12.618 0.835 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3773.585 Hz . . . . . . 53341 2 2 . . H 1 HD1 . 'not observed' 7812.500 Hz . . . . . . 53341 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 35C and 600MHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.300 1.262 I46 13.693 0.939 I173-A 13.713 0.892 I160 14.271 0.801 I134 15.255 0.782 I157 14.760 0.632 I49 14.760 0.598 I270-A 12.654 0.883 I127 14.494 0.367 I136 13.345 0.733 I270-B 13.281 0.886 I173-B 12.654 0.883 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3773.585 Hz . . . . . . 53341 3 2 . . H 1 HD1 . 'not observed' 7812.500 Hz . . . . . . 53341 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 15C and 900MHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 3 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_3 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.487 1.268 I46 13.510 0.928 I173-A 13.713 0.892 I160 14.329 0.799 I134 15.454 0.781 I157 14.645 0.647 I49 14.853 0.592 I270-A 12.469 0.888 I127 14.581 0.356 I136 13.406 0.751 I270-B 13.321 0.894 I173-B 12.522 0.828 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 2222.222 Hz . . . . . . 53341 4 2 . . H 1 HD1 . 'not observed' 3152.286 Hz . . . . . . 53341 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 25C and 900MHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.396 1.267 I46 13.585 0.935 I173-A 13.737 0.893 I160 14.350 0.796 I134 15.386 0.782 I157 14.687 0.645 I49 14.801 0.594 I270-A 12.521 0.887 I127 14.559 0.357 I136 13.387 0.743 I270-B 13.361 0.893 I173-B 12.584 0.832 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 2222.222 Hz . . . . . . 53341 5 2 . . H 1 HD1 . 'not observed' 3152.286 Hz . . . . . . 53341 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 35C and 900MHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.258 1.261 I46 13.595 0.939 I173-A 13.693 0.893 I160 14.285 0.798 I134 15.247 0.786 I157 14.692 0.643 I49 14.729 0.599 I270-A 12.528 0.888 I127 14.477 0.357 I136 13.341 0.752 I270-B 13.361 0.893 I173-B 12.614 0.833 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 2222.222 Hz . . . . . . 53341 6 2 . . H 1 HD1 . 'not observed' 3152.286 Hz . . . . . . 53341 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 6 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 15C and 1.1GHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 3 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_3 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.476 1.273 I46 13.485 0.932 I173-A 13.693 0.893 I160 14.306 0.799 I134 15.439 0.784 I157 14.634 0.648 I49 14.772 0.608 I270-A 12.429 0.888 I127 14.564 0.361 I136 13.390 0.752 I270-B 13.291 0.890 I173-B 12.514 0.833 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3571.429 Hz . . . . . . 53341 7 2 . . H 1 HD1 . 'not observed' 3531.320 Hz . . . . . . 53341 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 7 stop_ save_ save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 25C and 1.1GHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.398 1.277 I46 13.549 0.935 I173-A 13.701 0.891 I160 14.264 0.796 I134 15.331 0.785 I157 14.652 0.630 I49 14.771 0.597 I270-A 12.469 0.883 I127 14.532 0.362 I136 13.389 0.747 I270-B 13.358 0.889 I173-B 12.587 0.832 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3571.429 Hz . . . . . . 53341 8 2 . . H 1 HD1 . 'not observed' 3531.320 Hz . . . . . . 53341 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 8 stop_ save_ save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 at 35C and 1.1GHz' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.373 1.276 I46 13.593 0.941 I173-A 13.693 0.893 I160 14.212 0.798 I134 15.181 0.792 I157 14.663 0.639 I49 14.739 0.601 I270-A 12.517 0.885 I127 14.319 0.390 I136 13.387 0.740 I270-B 13.372 0.892 I173-B 12.631 0.831 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3571.429 Hz . . . . . . 53341 9 2 . . H 1 HD1 . 'not observed' 3531.320 Hz . . . . . . 53341 9 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 9 stop_ save_ save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name 'Ile-13CH3 Casp-6 S257D at 25C and 1.1GHz' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I46 13.489 0.953 I100 14.294 1.308 I173-A 13.719 0.908 I160 14.437 0.853 I134 15.435 0.820 I157 14.629 0.644 I49 14.711 0.600 I270-A 12.493 0.904 I136 13.390 0.759 I270-B 13.447 0.913 I173-B 12.590 0.840 I127-B 14.532 0.331 I127-A 14.421 0.413 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 5882.353 Hz . . . . . . 53341 10 2 . . H 1 HD1 . 'not observed' 2532.959 Hz . . . . . . 53341 10 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 10 stop_ save_ save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 11 _Spectral_peak_list.Name 'Low pH Ile-13CH3 Casp-6 at 25C and 1.1GHz' _Spectral_peak_list.Sample_ID 7 _Spectral_peak_list.Sample_label $sample_7 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I46 13.531 0.965 I100 14.205 1.298 I173-A 13.582 0.923 I160 14.274 0.815 I134 15.232 0.791 I157 14.522 0.655 I49 14.753 0.627 I270-A 12.610 0.958 I136 13.123 0.747 I270-B 13.341 0.921 I173-B 12.618 0.846 I127-B 14.484 0.324 I127-A 14.320 0.375 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 5882.353 Hz . . . . . . 53341 11 2 . . H 1 HD1 . 'not observed' 2532.959 Hz . . . . . . 53341 11 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 11 stop_ save_ save_spectral_peak_list_12 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_12 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 12 _Spectral_peak_list.Name 'VEID-bound Low pH Ile-13CH3 Casp-6 at 25C and 900MHz' _Spectral_peak_list.Sample_ID 6 _Spectral_peak_list.Sample_label $sample_6 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I46 13.579 0.946 I100 14.099 1.270 I173-A 13.594 0.898 I160 14.370 0.790 I134 15.234 0.766 I157 14.555 0.652 I49 14.905 0.622 I270-A 11.633 0.865 I127 14.444 0.302 I136 13.285 0.766 I270-B 13.296 0.900 I173-B 12.776 0.852 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3333.333 Hz . . . . . . 53341 12 2 . . H 1 HD1 . 'not observed' 1712.575 Hz . . . . . . 53341 12 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 12 stop_ save_ save_spectral_peak_list_13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_13 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 13 _Spectral_peak_list.Name 'Zn-bound Ile-13CH3 Casp-6 at 25C and 900MHz' _Spectral_peak_list.Sample_ID 5 _Spectral_peak_list.Sample_label $sample_5 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.390 1.281 I46 13.561 0.944 I173-A 13.689 0.902 I160 14.288 0.811 I134 15.352 0.797 I157 14.617 0.648 I49 14.736 0.612 I270-A 12.476 0.897 I127 14.521 0.370 I136 13.346 0.764 I270-B 13.287 0.901 I173-B 12.591 0.840 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3333.333 Hz . . . . . . 53341 13 2 . . H 1 HD1 . 'not observed' 1712.575 Hz . . . . . . 53341 13 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 13 stop_ save_ save_spectral_peak_list_14 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_14 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 14 _Spectral_peak_list.Name 'No DTT Ile-13CH3 Casp-6 at 25C and 1.1GHz' _Spectral_peak_list.Sample_ID 4 _Spectral_peak_list.Sample_label $sample_4 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I46 13.570 0.956 I100 14.367 1.289 I173-A 13.741 0.915 I160 14.318 0.814 I134 15.386 0.806 I157 14.727 0.661 I49 14.835 0.618 I270-A 12.516 0.916 I136 13.355 0.771 I270-B 13.342 0.907 I173-B 12.616 0.852 I127-B 14.582 0.324 I127-A 14.563 0.374 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 2857.143 Hz . . . . . . 53341 14 2 . . H 1 HD1 . 'not observed' 2532.959 Hz . . . . . . 53341 14 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 14 stop_ save_ save_spectral_peak_list_15 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_15 _Spectral_peak_list.Entry_ID 53341 _Spectral_peak_list.ID 15 _Spectral_peak_list.Name 'VEID-bound Ile-13CH3 Casp-6 at 35C and 1.1GHz' _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; User w1 w2 I100 14.219 1.255 I46 13.607 0.938 I173-A 13.701 0.891 I160 14.415 0.782 I134 15.099 0.769 I157 14.688 0.665 I49 14.866 0.611 I270-A 11.900 0.889 I127 14.460 0.312 I136 13.256 0.760 I270-B 13.358 0.889 I173-B 12.615 0.832 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 CD1 . 'not observed' 3571.429 Hz . . . . . . 53341 15 2 . . H 1 HD1 . 'not observed' 3531.320 Hz . . . . . . 53341 15 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 53341 15 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 15C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 9 '2D 1H-13C HMQC' . . . 53341 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 1 stop_ save_ save_other_data_types_2 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_2 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 2 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 25C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 8 '2D 1H-13C HMQC' . . . 53341 2 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 2 stop_ save_ save_other_data_types_3 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_3 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 3 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 35C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 7 '2D 1H-13C HMQC' . . . 53341 3 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 3 stop_ save_ save_other_data_types_4 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_4 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 4 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 15C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 6 '2D 1H-13C HMQC' . . . 53341 4 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 4 stop_ save_ save_other_data_types_5 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_5 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 5 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 25C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '2D 1H-13C HMQC' . . . 53341 5 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 5 stop_ save_ save_other_data_types_6 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_6 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 6 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 35C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 4 '2D 1H-13C HMQC' . . . 53341 6 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 6 stop_ save_ save_other_data_types_7 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_7 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 7 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 15C and 600MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 3 _Other_data_type_list.Sample_condition_list_label $sample_conditions_3 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 3 '2D 1H-13C HMQC' . . . 53341 7 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 7 stop_ save_ save_other_data_types_8 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_8 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 8 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 25C and 600MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 2 '2D 1H-13C HMQC' . . . 53341 8 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 8 stop_ save_ save_other_data_types_9 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_9 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 9 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 at 35C and 600MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-13C HMQC' . . . 53341 9 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 9 stop_ save_ save_other_data_types_10 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_10 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 10 _Other_data_type_list.Name 'Ile-13CH3 Casp-6 S257D at 25C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 15 '2D 1H-13C HMQC' . . . 53341 10 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 10 stop_ save_ save_other_data_types_11 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_11 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 11 _Other_data_type_list.Name 'Low pH Ile-13CH3 Casp-6 at 25C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 13 '2D 1H-13C HMQC' . . . 53341 11 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 11 stop_ save_ save_other_data_types_12 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_12 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 12 _Other_data_type_list.Name 'No DTT Ile-13CH3 Casp-6 at 25C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 11 '2D 1H-13C HMQC' . . . 53341 12 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 12 stop_ save_ save_other_data_types_13 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_13 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 13 _Other_data_type_list.Name 'VEID-bound Ile-13CH3 Casp-6 at 35C and 1.1GHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 10 '2D 1H-13C HMQC' . . . 53341 13 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 13 stop_ save_ save_other_data_types_14 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_14 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 14 _Other_data_type_list.Name 'VEID-bound Low pH Ile-13CH3 Casp-6 at 25C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 14 '2D 1H-13C HMQC' . . . 53341 14 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 14 stop_ save_ save_other_data_types_15 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_15 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 15 _Other_data_type_list.Name 'Zn-bound Ile-13CH3 Casp-6 at 25C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 12 '2D 1H-13C HMQC' . . . 53341 15 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 15 stop_ save_ save_other_data_types_16 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_16 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 16 _Other_data_type_list.Name '3D ZZexchange Ile-13CH3 Casp-6 at 25C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 21 '3D [13C,1H,13C] ZZ-exchange' . . . 53341 16 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 16 stop_ save_ save_other_data_types_17 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_17 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 17 _Other_data_type_list.Name '3D ZZexchange Ile-13CH3 Casp-6 S257D at 25C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 5 _Other_data_type_list.Sample_condition_list_label $sample_conditions_5 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 22 '3D [13C,1H,13C] ZZ-exchange' . . . 53341 17 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 17 stop_ save_ save_other_data_types_18 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_18 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 18 _Other_data_type_list.Name 'CPMG Spectra for Ile-13CH3 Casp-6 at 35C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'Zip file containing NMRFAM-Sparky .ucsf files.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 20 'pseudo 3D 1H single-quantum CPMG relaxation dispersion' . . . 53341 18 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 18 stop_ save_ save_other_data_types_19 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_19 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 19 _Other_data_type_list.Name 'CPMG Spectra for Ile-13CH3 Casp-6 at 35C and 600MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'Zip file containing NMRFAM-Sparky .ucsf files.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 19 'pseudo 3D 1H single-quantum CPMG relaxation dispersion' . . . 53341 19 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 19 stop_ save_ save_other_data_types_20 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_20 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 20 _Other_data_type_list.Name '3D NOESY for Ile-13CH3 Casp-6 at 20C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 4 _Other_data_type_list.Sample_condition_list_label $sample_conditions_4 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 16 '3D 13C-separated NOESY' . . . 53341 20 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 20 stop_ save_ save_other_data_types_21 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_21 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 21 _Other_data_type_list.Name '3D NOESY for VEID-bound Ile-13CH3 Casp-6 at 20C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 4 _Other_data_type_list.Sample_condition_list_label $sample_conditions_4 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 17 '3D 13C-separated NOESY' . . . 53341 21 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 21 stop_ save_ save_other_data_types_22 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_22 _Other_data_type_list.Entry_ID 53341 _Other_data_type_list.ID 22 _Other_data_type_list.Name '3D NOESY for VEID-bound Ile-13CH3 Casp-6 at 35C and 900MHz' _Other_data_type_list.Definition 'other data type' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'NMRFAM-Sparky .ucsf spectrum file.' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 18 '3D 13C-separated NOESY' . . . 53341 22 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 3 $software_3 . . 53341 22 stop_ save_