data_50297 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50297 _Entry.Title ; ScCM:Apo state, ScCM:YY state, and ScCM:WW state methyl axis order paramaters for Ile and Thr residues. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-26 _Entry.Accession_date 2020-05-26 _Entry.Last_release_date 2020-05-27 _Entry.Original_release_date 2020-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Scott Gorman . D. . 0000-0002-0601-6383 50297 2 David Boehr . D. . 0000-0002-8886-2873 50297 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 3 50297 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 109 50297 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-10-01 2020-05-26 update BMRB 'update entry citation' 50297 1 . . 2020-06-02 2020-05-26 original author 'original release' 50297 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1CSM 'ScCM R-state T226I variant crystallized with two Trp ligands bound' 50297 PDB 2CSM 'ScCM Y-state structure crystallized with two Tyr ligands bound' 50297 PDB 3CSM 'ScCM "Super R-state" structure crystallized with two Trp ligands bound and two TSA ligands bound' 50297 PDB 4CSM 'ScCM "Super R-state" structure crystallized with two Tyt ligands bound and two TSA ligands bound' 50297 PDB 5CSM 'ScCM "Super R-state" structure, T226S variant, crystallized with two Trp ligands bound and two TSA ligands bound' 50297 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50297 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32538627 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Different solvent and conformational entropy contributions to the allosteric activation and inhibition mechanisms of yeast chorismate mutase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 59 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2528 _Citation.Page_last 2540 _Citation.Year 2020 _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 Scott Gorman . D. . . 50297 1 2 Dennis Winston . S. . . 50297 1 3 Debashish Sahu . . . . 50297 1 4 David Boehr . D. . . 50297 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Allosteric regulation' 50297 1 Allostery 50297 1 'Aromatic amino acids' 50297 1 'Chorismate Mutase' 50297 1 Entropy 50297 1 'Entropy meter' 50297 1 'Heat Capacity' 50297 1 'Isothermal Titatration Calorimetry' 50297 1 'Ligand binding' 50297 1 'Methyl axis order paramaters' 50297 1 'NMR spectroscopy' 50297 1 'Saccharomyces cerevisiae chorismate mutase' 50297 1 ScCM 50297 1 'Shikimic acid pathway' 50297 1 Tryptophan 50297 1 Tyrosine 50297 1 'Variable Temperature' 50297 1 'Water in ligand binding' 50297 1 'Yeast chorismate mutase' 50297 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50297 _Assembly.ID 1 _Assembly.Name 'ScCM homodimer, Saccharomyces cerevisiae chorismate mutase' _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 . _Assembly.Enzyme_commission_number . _Assembly.Details 'ScCM homodimer' _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 'ScCM, Monomer 1' 1 $entity_1 . . yes native yes no . . . 50297 1 2 'ScCM, Monomer 2' 1 $entity_1 . . yes native yes no . . . 50297 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'No exchange observed (only bound state)' 50297 1 2 2 1 'No exchange observed (only bound state)' 50297 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Conversion of chorismic acid to prephenic acid' 50297 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50297 _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 ; MDFTKPETVLNLQNIRDELV RMEDSIIFKFIERSHFATCP SVYEANHPGLEIPNFKGSFL DWALSNLEIAHSRIRRFESP DETPFFPDKIQKSFLPSINY PQILAPYAPEVNYNDKIKKV YIEKIIPLISKRDGDDKNNF GSVATRDIECLQSLSRRIHF GKFVAEAKFQSDIPLYTKLI KSKDVEGIMKNITNSAVEEK ILERLTKKAEVYGVDPTNES GERRITPEYLVKIYKEIVIP ITKEVEVEYLLRRLEESREN LYFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The WT sequence ends at "RRLEE". The additional C-terminal residues "SRENLYFQ" are a cloning artifact due to the His tag that is cleaved during purification. ; _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 264 _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 'EC 5.4.99.5' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 2CSM . . . . . . . . . . . . . . . . 50297 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Chorismate mutase (Hydroxyphenylpyruvate synthase) that converts chorismate to prephenate.' 50297 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 . MET . 50297 1 2 . ASP . 50297 1 3 . PHE . 50297 1 4 . THR . 50297 1 5 . LYS . 50297 1 6 . PRO . 50297 1 7 . GLU . 50297 1 8 . THR . 50297 1 9 . VAL . 50297 1 10 . LEU . 50297 1 11 . ASN . 50297 1 12 . LEU . 50297 1 13 . GLN . 50297 1 14 . ASN . 50297 1 15 . ILE . 50297 1 16 . ARG . 50297 1 17 . ASP . 50297 1 18 . GLU . 50297 1 19 . LEU . 50297 1 20 . VAL . 50297 1 21 . ARG . 50297 1 22 . MET . 50297 1 23 . GLU . 50297 1 24 . ASP . 50297 1 25 . SER . 50297 1 26 . ILE . 50297 1 27 . ILE . 50297 1 28 . PHE . 50297 1 29 . LYS . 50297 1 30 . PHE . 50297 1 31 . ILE . 50297 1 32 . GLU . 50297 1 33 . ARG . 50297 1 34 . SER . 50297 1 35 . HIS . 50297 1 36 . PHE . 50297 1 37 . ALA . 50297 1 38 . THR . 50297 1 39 . CYS . 50297 1 40 . PRO . 50297 1 41 . SER . 50297 1 42 . VAL . 50297 1 43 . TYR . 50297 1 44 . GLU . 50297 1 45 . ALA . 50297 1 46 . ASN . 50297 1 47 . HIS . 50297 1 48 . PRO . 50297 1 49 . GLY . 50297 1 50 . LEU . 50297 1 51 . GLU . 50297 1 52 . ILE . 50297 1 53 . PRO . 50297 1 54 . ASN . 50297 1 55 . PHE . 50297 1 56 . LYS . 50297 1 57 . GLY . 50297 1 58 . SER . 50297 1 59 . PHE . 50297 1 60 . LEU . 50297 1 61 . ASP . 50297 1 62 . TRP . 50297 1 63 . ALA . 50297 1 64 . LEU . 50297 1 65 . SER . 50297 1 66 . ASN . 50297 1 67 . LEU . 50297 1 68 . GLU . 50297 1 69 . ILE . 50297 1 70 . ALA . 50297 1 71 . HIS . 50297 1 72 . SER . 50297 1 73 . ARG . 50297 1 74 . ILE . 50297 1 75 . ARG . 50297 1 76 . ARG . 50297 1 77 . PHE . 50297 1 78 . GLU . 50297 1 79 . SER . 50297 1 80 . PRO . 50297 1 81 . ASP . 50297 1 82 . GLU . 50297 1 83 . THR . 50297 1 84 . PRO . 50297 1 85 . PHE . 50297 1 86 . PHE . 50297 1 87 . PRO . 50297 1 88 . ASP . 50297 1 89 . LYS . 50297 1 90 . ILE . 50297 1 91 . GLN . 50297 1 92 . LYS . 50297 1 93 . SER . 50297 1 94 . PHE . 50297 1 95 . LEU . 50297 1 96 . PRO . 50297 1 97 . SER . 50297 1 98 . ILE . 50297 1 99 . ASN . 50297 1 100 . TYR . 50297 1 101 . PRO . 50297 1 102 . GLN . 50297 1 103 . ILE . 50297 1 104 . LEU . 50297 1 105 . ALA . 50297 1 106 . PRO . 50297 1 107 . TYR . 50297 1 108 . ALA . 50297 1 109 . PRO . 50297 1 110 . GLU . 50297 1 111 . VAL . 50297 1 112 . ASN . 50297 1 113 . TYR . 50297 1 114 . ASN . 50297 1 115 . ASP . 50297 1 116 . LYS . 50297 1 117 . ILE . 50297 1 118 . LYS . 50297 1 119 . LYS . 50297 1 120 . VAL . 50297 1 121 . TYR . 50297 1 122 . ILE . 50297 1 123 . GLU . 50297 1 124 . LYS . 50297 1 125 . ILE . 50297 1 126 . ILE . 50297 1 127 . PRO . 50297 1 128 . LEU . 50297 1 129 . ILE . 50297 1 130 . SER . 50297 1 131 . LYS . 50297 1 132 . ARG . 50297 1 133 . ASP . 50297 1 134 . GLY . 50297 1 135 . ASP . 50297 1 136 . ASP . 50297 1 137 . LYS . 50297 1 138 . ASN . 50297 1 139 . ASN . 50297 1 140 . PHE . 50297 1 141 . GLY . 50297 1 142 . SER . 50297 1 143 . VAL . 50297 1 144 . ALA . 50297 1 145 . THR . 50297 1 146 . ARG . 50297 1 147 . ASP . 50297 1 148 . ILE . 50297 1 149 . GLU . 50297 1 150 . CYS . 50297 1 151 . LEU . 50297 1 152 . GLN . 50297 1 153 . SER . 50297 1 154 . LEU . 50297 1 155 . SER . 50297 1 156 . ARG . 50297 1 157 . ARG . 50297 1 158 . ILE . 50297 1 159 . HIS . 50297 1 160 . PHE . 50297 1 161 . GLY . 50297 1 162 . LYS . 50297 1 163 . PHE . 50297 1 164 . VAL . 50297 1 165 . ALA . 50297 1 166 . GLU . 50297 1 167 . ALA . 50297 1 168 . LYS . 50297 1 169 . PHE . 50297 1 170 . GLN . 50297 1 171 . SER . 50297 1 172 . ASP . 50297 1 173 . ILE . 50297 1 174 . PRO . 50297 1 175 . LEU . 50297 1 176 . TYR . 50297 1 177 . THR . 50297 1 178 . LYS . 50297 1 179 . LEU . 50297 1 180 . ILE . 50297 1 181 . LYS . 50297 1 182 . SER . 50297 1 183 . LYS . 50297 1 184 . ASP . 50297 1 185 . VAL . 50297 1 186 . GLU . 50297 1 187 . GLY . 50297 1 188 . ILE . 50297 1 189 . MET . 50297 1 190 . LYS . 50297 1 191 . ASN . 50297 1 192 . ILE . 50297 1 193 . THR . 50297 1 194 . ASN . 50297 1 195 . SER . 50297 1 196 . ALA . 50297 1 197 . VAL . 50297 1 198 . GLU . 50297 1 199 . GLU . 50297 1 200 . LYS . 50297 1 201 . ILE . 50297 1 202 . LEU . 50297 1 203 . GLU . 50297 1 204 . ARG . 50297 1 205 . LEU . 50297 1 206 . THR . 50297 1 207 . LYS . 50297 1 208 . LYS . 50297 1 209 . ALA . 50297 1 210 . GLU . 50297 1 211 . VAL . 50297 1 212 . TYR . 50297 1 213 . GLY . 50297 1 214 . VAL . 50297 1 215 . ASP . 50297 1 216 . PRO . 50297 1 217 . THR . 50297 1 218 . ASN . 50297 1 219 . GLU . 50297 1 220 . SER . 50297 1 221 . GLY . 50297 1 222 . GLU . 50297 1 223 . ARG . 50297 1 224 . ARG . 50297 1 225 . ILE . 50297 1 226 . THR . 50297 1 227 . PRO . 50297 1 228 . GLU . 50297 1 229 . TYR . 50297 1 230 . LEU . 50297 1 231 . VAL . 50297 1 232 . LYS . 50297 1 233 . ILE . 50297 1 234 . TYR . 50297 1 235 . LYS . 50297 1 236 . GLU . 50297 1 237 . ILE . 50297 1 238 . VAL . 50297 1 239 . ILE . 50297 1 240 . PRO . 50297 1 241 . ILE . 50297 1 242 . THR . 50297 1 243 . LYS . 50297 1 244 . GLU . 50297 1 245 . VAL . 50297 1 246 . GLU . 50297 1 247 . VAL . 50297 1 248 . GLU . 50297 1 249 . TYR . 50297 1 250 . LEU . 50297 1 251 . LEU . 50297 1 252 . ARG . 50297 1 253 . ARG . 50297 1 254 . LEU . 50297 1 255 . GLU . 50297 1 256 . GLU . 50297 1 257 . SER . 50297 1 258 . ARG . 50297 1 259 . GLU . 50297 1 260 . ASN . 50297 1 261 . LEU . 50297 1 262 . TYR . 50297 1 263 . PHE . 50297 1 264 . GLN . 50297 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50297 1 . ASP 2 2 50297 1 . PHE 3 3 50297 1 . THR 4 4 50297 1 . LYS 5 5 50297 1 . PRO 6 6 50297 1 . GLU 7 7 50297 1 . THR 8 8 50297 1 . VAL 9 9 50297 1 . LEU 10 10 50297 1 . ASN 11 11 50297 1 . LEU 12 12 50297 1 . GLN 13 13 50297 1 . ASN 14 14 50297 1 . ILE 15 15 50297 1 . ARG 16 16 50297 1 . ASP 17 17 50297 1 . GLU 18 18 50297 1 . LEU 19 19 50297 1 . VAL 20 20 50297 1 . ARG 21 21 50297 1 . MET 22 22 50297 1 . GLU 23 23 50297 1 . ASP 24 24 50297 1 . SER 25 25 50297 1 . ILE 26 26 50297 1 . ILE 27 27 50297 1 . PHE 28 28 50297 1 . LYS 29 29 50297 1 . PHE 30 30 50297 1 . ILE 31 31 50297 1 . GLU 32 32 50297 1 . ARG 33 33 50297 1 . SER 34 34 50297 1 . HIS 35 35 50297 1 . PHE 36 36 50297 1 . ALA 37 37 50297 1 . THR 38 38 50297 1 . CYS 39 39 50297 1 . PRO 40 40 50297 1 . SER 41 41 50297 1 . VAL 42 42 50297 1 . TYR 43 43 50297 1 . GLU 44 44 50297 1 . ALA 45 45 50297 1 . ASN 46 46 50297 1 . HIS 47 47 50297 1 . PRO 48 48 50297 1 . GLY 49 49 50297 1 . LEU 50 50 50297 1 . GLU 51 51 50297 1 . ILE 52 52 50297 1 . PRO 53 53 50297 1 . ASN 54 54 50297 1 . PHE 55 55 50297 1 . LYS 56 56 50297 1 . GLY 57 57 50297 1 . SER 58 58 50297 1 . PHE 59 59 50297 1 . LEU 60 60 50297 1 . ASP 61 61 50297 1 . TRP 62 62 50297 1 . ALA 63 63 50297 1 . LEU 64 64 50297 1 . SER 65 65 50297 1 . ASN 66 66 50297 1 . LEU 67 67 50297 1 . GLU 68 68 50297 1 . ILE 69 69 50297 1 . ALA 70 70 50297 1 . HIS 71 71 50297 1 . SER 72 72 50297 1 . ARG 73 73 50297 1 . ILE 74 74 50297 1 . ARG 75 75 50297 1 . ARG 76 76 50297 1 . PHE 77 77 50297 1 . GLU 78 78 50297 1 . SER 79 79 50297 1 . PRO 80 80 50297 1 . ASP 81 81 50297 1 . GLU 82 82 50297 1 . THR 83 83 50297 1 . PRO 84 84 50297 1 . PHE 85 85 50297 1 . PHE 86 86 50297 1 . PRO 87 87 50297 1 . ASP 88 88 50297 1 . LYS 89 89 50297 1 . ILE 90 90 50297 1 . GLN 91 91 50297 1 . LYS 92 92 50297 1 . SER 93 93 50297 1 . PHE 94 94 50297 1 . LEU 95 95 50297 1 . PRO 96 96 50297 1 . SER 97 97 50297 1 . ILE 98 98 50297 1 . ASN 99 99 50297 1 . TYR 100 100 50297 1 . PRO 101 101 50297 1 . GLN 102 102 50297 1 . ILE 103 103 50297 1 . LEU 104 104 50297 1 . ALA 105 105 50297 1 . PRO 106 106 50297 1 . TYR 107 107 50297 1 . ALA 108 108 50297 1 . PRO 109 109 50297 1 . GLU 110 110 50297 1 . VAL 111 111 50297 1 . ASN 112 112 50297 1 . TYR 113 113 50297 1 . ASN 114 114 50297 1 . ASP 115 115 50297 1 . LYS 116 116 50297 1 . ILE 117 117 50297 1 . LYS 118 118 50297 1 . LYS 119 119 50297 1 . VAL 120 120 50297 1 . TYR 121 121 50297 1 . ILE 122 122 50297 1 . GLU 123 123 50297 1 . LYS 124 124 50297 1 . ILE 125 125 50297 1 . ILE 126 126 50297 1 . PRO 127 127 50297 1 . LEU 128 128 50297 1 . ILE 129 129 50297 1 . SER 130 130 50297 1 . LYS 131 131 50297 1 . ARG 132 132 50297 1 . ASP 133 133 50297 1 . GLY 134 134 50297 1 . ASP 135 135 50297 1 . ASP 136 136 50297 1 . LYS 137 137 50297 1 . ASN 138 138 50297 1 . ASN 139 139 50297 1 . PHE 140 140 50297 1 . GLY 141 141 50297 1 . SER 142 142 50297 1 . VAL 143 143 50297 1 . ALA 144 144 50297 1 . THR 145 145 50297 1 . ARG 146 146 50297 1 . ASP 147 147 50297 1 . ILE 148 148 50297 1 . GLU 149 149 50297 1 . CYS 150 150 50297 1 . LEU 151 151 50297 1 . GLN 152 152 50297 1 . SER 153 153 50297 1 . LEU 154 154 50297 1 . SER 155 155 50297 1 . ARG 156 156 50297 1 . ARG 157 157 50297 1 . ILE 158 158 50297 1 . HIS 159 159 50297 1 . PHE 160 160 50297 1 . GLY 161 161 50297 1 . LYS 162 162 50297 1 . PHE 163 163 50297 1 . VAL 164 164 50297 1 . ALA 165 165 50297 1 . GLU 166 166 50297 1 . ALA 167 167 50297 1 . LYS 168 168 50297 1 . PHE 169 169 50297 1 . GLN 170 170 50297 1 . SER 171 171 50297 1 . ASP 172 172 50297 1 . ILE 173 173 50297 1 . PRO 174 174 50297 1 . LEU 175 175 50297 1 . TYR 176 176 50297 1 . THR 177 177 50297 1 . LYS 178 178 50297 1 . LEU 179 179 50297 1 . ILE 180 180 50297 1 . LYS 181 181 50297 1 . SER 182 182 50297 1 . LYS 183 183 50297 1 . ASP 184 184 50297 1 . VAL 185 185 50297 1 . GLU 186 186 50297 1 . GLY 187 187 50297 1 . ILE 188 188 50297 1 . MET 189 189 50297 1 . LYS 190 190 50297 1 . ASN 191 191 50297 1 . ILE 192 192 50297 1 . THR 193 193 50297 1 . ASN 194 194 50297 1 . SER 195 195 50297 1 . ALA 196 196 50297 1 . VAL 197 197 50297 1 . GLU 198 198 50297 1 . GLU 199 199 50297 1 . LYS 200 200 50297 1 . ILE 201 201 50297 1 . LEU 202 202 50297 1 . GLU 203 203 50297 1 . ARG 204 204 50297 1 . LEU 205 205 50297 1 . THR 206 206 50297 1 . LYS 207 207 50297 1 . LYS 208 208 50297 1 . ALA 209 209 50297 1 . GLU 210 210 50297 1 . VAL 211 211 50297 1 . TYR 212 212 50297 1 . GLY 213 213 50297 1 . VAL 214 214 50297 1 . ASP 215 215 50297 1 . PRO 216 216 50297 1 . THR 217 217 50297 1 . ASN 218 218 50297 1 . GLU 219 219 50297 1 . SER 220 220 50297 1 . GLY 221 221 50297 1 . GLU 222 222 50297 1 . ARG 223 223 50297 1 . ARG 224 224 50297 1 . ILE 225 225 50297 1 . THR 226 226 50297 1 . PRO 227 227 50297 1 . GLU 228 228 50297 1 . TYR 229 229 50297 1 . LEU 230 230 50297 1 . VAL 231 231 50297 1 . LYS 232 232 50297 1 . ILE 233 233 50297 1 . TYR 234 234 50297 1 . LYS 235 235 50297 1 . GLU 236 236 50297 1 . ILE 237 237 50297 1 . VAL 238 238 50297 1 . ILE 239 239 50297 1 . PRO 240 240 50297 1 . ILE 241 241 50297 1 . THR 242 242 50297 1 . LYS 243 243 50297 1 . GLU 244 244 50297 1 . VAL 245 245 50297 1 . GLU 246 246 50297 1 . VAL 247 247 50297 1 . GLU 248 248 50297 1 . TYR 249 249 50297 1 . LEU 250 250 50297 1 . LEU 251 251 50297 1 . ARG 252 252 50297 1 . ARG 253 253 50297 1 . LEU 254 254 50297 1 . GLU 255 255 50297 1 . GLU 256 256 50297 1 . SER 257 257 50297 1 . ARG 258 258 50297 1 . GLU 259 259 50297 1 . ASN 260 260 50297 1 . LEU 261 261 50297 1 . TYR 262 262 50297 1 . PHE 263 263 50297 1 . GLN 264 264 50297 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 50297 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . ARO7 . 50297 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 50297 _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 . . pEX-C-His . . . 50297 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50297 _Sample.ID 1 _Sample.Name ScCM:Apo _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.365 mM (homodimer []) Ile and Thr terminal methyl 13CH3 labeled, otherwise deuterated ScCM dissolved in pH 6.8 buffer containing: 50 mM potassium phosphate 2 mM beta-mercaptoethanol 0.02% sodium azide 100% D2O ; _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 ScCM '[U-100% 2H; 100% 1H HD1-Ile; 100% 13C CD1-Ile; 100% 1H HG2-Thr; 100% 13C CG2-Thr]' . . 1 $entity_1 . . 0.365 . . mM . . . . 50297 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50297 1 3 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 50297 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50297 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50297 _Sample.ID 2 _Sample.Name ScCM:YY _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.365 mM (homodimer []) Ile and Thr terminal methyl 13CH3 labeled, otherwise deuterated ScCM dissolved in pH 6.8 buffer containing: 2.5 mM Tyr 50 mM potassium phosphate 2 mM beta-mercaptoethanol 0.02% sodium azide 100% D2O ; _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 ScCM '[U-100% 2H; 100% 1H HD1-Ile; 100% 13C CD1-Ile; 100% 1H HG2-Thr; 100% 13C CG2-Thr]' . . 1 $entity_1 . . 0.365 . . mM . . . . 50297 2 2 Tyrosine 'natural abundance' . . . . . . 2.5 . . mM . . . . 50297 2 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50297 2 4 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 50297 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50297 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50297 _Sample.ID 3 _Sample.Name ScCM:WW _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.365 mM (homodimer []) Ile and Thr terminal methyl 13CH3 labeled, otherwise deuterated ScCM dissolved in pH 6.8 buffer containing: 3 mM Trp 50 mM potassium phosphate 2 mM beta-mercaptoethanol 0.02% sodium azide 100% D2O ; _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 ScCM '[U-100% 2H; 100% 1H HD1-Ile; 100% 13C CD1-Ile; 100% 1H HG2-Thr; 100% 13C CG2-Thr]' . . 1 $entity_1 . . 0.365 . . mM . . . . 50297 3 2 Tryptophan 'natural abundance' . . . . . . 3 . . mM . . . . 50297 3 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50297 3 4 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 50297 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50297 3 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 50297 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'ScCM NMR sample conditions' _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 'ionic strength' 50 . mM 50297 1 pH 6.8 . pH 50297 1 pressure 1 . atm 50297 1 temperature 300 . K 50297 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50297 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50297 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50297 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50297 2 . 'peak picking' 50297 2 . processing 50297 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50297 _Software.ID 3 _Software.Type . _Software.Name Matlab _Software.Version 2019 _Software.DOI . _Software.Details 'Fitting for dipolar relaxation rates, order parameter calculation, etc.' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50297 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 50297 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AV-III-600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' 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 50297 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50297 1 2 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50297 1 3 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50297 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 50297 _Order_parameter_list.ID 1 _Order_parameter_list.Name ScCM:Apo _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' 1 $sample_1 . 50297 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 50297 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 THR CG2 C 13 0.730638583092832 0.030217347293355 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 2 . 1 1 8 8 THR CG2 C 13 0.558022659153493 0.0190227625628901 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 3 . 1 1 15 15 ILE CD1 C 13 0.774217771040379 0.0269764781497522 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 4 . 1 1 26 26 ILE CD1 C 13 0.974305597055677 0.0422979498211001 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 5 . 1 1 27 27 ILE CD1 C 13 0.420234898254777 0.0163405740398208 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 6 . 1 1 31 31 ILE CD1 C 13 0.75613650218266 0.0321650239483974 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 7 . 1 1 38 38 THR CG2 C 13 0.530471355894673 0.0192493680088554 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 8 . 1 1 69 69 ILE CD1 C 13 0.648532577104735 0.0554170778629446 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 9 . 1 1 90 90 ILE CD1 C 13 0.725936276446091 0.0431539561120351 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 10 . 1 1 103 103 ILE CD1 C 13 0.697311985572749 0.0243269044126279 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 11 . 1 1 117 117 ILE CD1 C 13 0.648640734205709 0.0243371126104424 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 12 . 1 1 122 122 ILE CD1 C 13 0.662601914226834 0.0233595048275403 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 13 . 1 1 125 125 ILE CD1 C 13 0.607734674805709 0.0222767433366869 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 14 . 1 1 126 126 ILE CD1 C 13 0.313955629942522 0.0140775593737511 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 15 . 1 1 129 129 ILE CD1 C 13 0.735842619210834 0.0267341609586826 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 16 . 1 1 148 148 ILE CD1 C 13 0.249539544590835 0.00846514919470694 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 17 . 1 1 158 158 ILE CD1 C 13 0.450679801486423 0.0265613106782877 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 18 . 1 1 173 173 ILE CD1 C 13 0.53218891153763 0.01777114232707 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 19 . 1 1 177 177 THR CG2 C 13 1.00860756520459 0.0346963354735053 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 20 . 1 1 180 180 ILE CD1 C 13 0.793372548479968 0.028100143035458 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 21 . 1 1 188 188 ILE CD1 C 13 0.197783349205121 0.0113021904117269 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 22 . 1 1 192 192 ILE CD1 C 13 0.480143325902539 0.0171483477247387 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 23 . 1 1 193 193 THR CG2 C 13 0.418124764899809 0.0141296967050144 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 24 . 1 1 201 201 ILE CD1 C 13 0.721052675647509 0.024465447641657 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 25 . 1 1 206 206 THR CG2 C 13 0.864080307663881 0.0292473098687404 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 26 . 1 1 217 217 THR CG2 C 13 0.990341692983609 0.0600142627613506 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 27 . 1 1 225 225 ILE CD1 C 13 0.238629279033832 0.00850494251126543 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 28 . 1 1 226 226 THR CG2 C 13 0.838802996186286 0.0290101425801776 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 29 . 1 1 233 233 ILE CD1 C 13 0.28507241776837 0.011635319031955 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 30 . 1 1 237 237 ILE CD1 C 13 0.339207595261388 0.0115395792450701 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 31 . 1 1 239 239 ILE CD1 C 13 0.624494996631578 0.0215566911098152 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 32 . 1 1 241 241 ILE CD1 C 13 0.801617295041582 0.0289179401945198 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 33 . 1 1 242 242 THR CG2 C 13 0.183047258951407 0.00613898902709369 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 stop_ save_ save_order_parameters_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_2 _Order_parameter_list.Entry_ID 50297 _Order_parameter_list.ID 2 _Order_parameter_list.Name ScCM:YY _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' 2 $sample_2 . 50297 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 50297 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 THR CG2 C 13 0.798656984074391 0.0289258331588804 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 2 . 1 1 8 8 THR CG2 C 13 0.648136672565141 0.0216084031251735 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 3 . 1 1 15 15 ILE CD1 C 13 0.535850745113064 0.0183398597372687 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 4 . 1 1 26 26 ILE CD1 C 13 1.09952468197609 0.0411964539312691 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 5 . 1 1 27 27 ILE CD1 C 13 0.451196555099401 0.0158660284965958 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 6 . 1 1 31 31 ILE CD1 C 13 0.8765596093046 0.0320466545230002 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 7 . 1 1 38 38 THR CG2 C 13 0.548833886880147 0.0199871307010956 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 8 . 1 1 52 52 ILE CD1 C 13 0.477971686484554 0.0399024107517054 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 9 . 1 1 69 69 ILE CD1 C 13 0.778448035745803 0.0270098258979143 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 10 . 1 1 74 74 ILE CD1 C 13 0.670095771179284 0.0246207994894134 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 11 . 1 1 83 83 THR CG2 C 13 0.668896024360032 0.0236857377491613 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 12 . 1 1 90 90 ILE CD1 C 13 0.80013929899495 0.0324056318777581 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 13 . 1 1 98 98 ILE CD1 C 13 0.486231074146184 0.0188630671937925 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 14 . 1 1 103 103 ILE CD1 C 13 0.696980359695088 0.0231709980670177 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 15 . 1 1 117 117 ILE CD1 C 13 0.630517171218212 0.025452181245647 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 16 . 1 1 122 122 ILE CD1 C 13 0.707315082412138 0.0241769754665115 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 17 . 1 1 125 125 ILE CD1 C 13 0.660497646972615 0.0236262549729633 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 18 . 1 1 126 126 ILE CD1 C 13 0.302694794628092 0.0123709892028944 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 19 . 1 1 129 129 ILE CD1 C 13 0.751570773041709 0.0266928399824035 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 20 . 1 1 145 145 THR CG2 C 13 0.842372473949781 0.0314778645417061 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 21 . 1 1 148 148 ILE CD1 C 13 0.370318390665429 0.0132155183616871 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 22 . 1 1 158 158 ILE CD1 C 13 0.497044692350304 0.0248097035716223 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 23 . 1 1 173 173 ILE CD1 C 13 0.537778906869229 0.0174575989606543 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 24 . 1 1 177 177 THR CG2 C 13 0.907647701960526 0.0310097665451083 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 25 . 1 1 180 180 ILE CD1 C 13 0.895846718039227 0.0310209105633054 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 26 . 1 1 188 188 ILE CD1 C 13 0.619144312762067 0.0210218152677563 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 27 . 1 1 192 192 ILE CD1 C 13 0.530628763753606 0.0178852751684756 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 28 . 1 1 193 193 THR CG2 C 13 0.359759582024385 0.0119284200791696 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 29 . 1 1 201 201 ILE CD1 C 13 0.794269626848727 0.0264022190863425 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 30 . 1 1 206 206 THR CG2 C 13 0.841525104032397 0.0278521707369688 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 31 . 1 1 217 217 THR CG2 C 13 0.853179148863168 0.0391394118316537 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 32 . 1 1 225 225 ILE CD1 C 13 0.24741914334637 0.00848588525996944 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 33 . 1 1 226 226 THR CG2 C 13 0.742911244621738 0.0254778478337917 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 34 . 1 1 233 233 ILE CD1 C 13 0.323317304387524 0.0116449069674223 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 35 . 1 1 237 237 ILE CD1 C 13 0.378984885051797 0.0125100484075447 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 36 . 1 1 239 239 ILE CD1 C 13 0.570200930850177 0.0194801232747055 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 37 . 1 1 241 241 ILE CD1 C 13 0.839600640529142 0.0305373575663605 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 38 . 1 1 242 242 THR CG2 C 13 0.181473217161907 0.00584297252064077 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 stop_ save_ save_order_parameters_3 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_3 _Order_parameter_list.Entry_ID 50297 _Order_parameter_list.ID 3 _Order_parameter_list.Name ScCM:WW _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' 3 $sample_3 . 50297 3 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 50297 3 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 THR CG2 C 13 0.869924420490556 0.0306291082630371 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 2 . 1 1 8 8 THR CG2 C 13 0.66170895622675 0.022259651451847 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 3 . 1 1 15 15 ILE CD1 C 13 0.481162307470982 0.0167659908641004 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 4 . 1 1 26 26 ILE CD1 C 13 1.12099735679531 0.0549904244532411 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 5 . 1 1 27 27 ILE CD1 C 13 0.494754098547171 0.0239686877275607 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 6 . 1 1 31 31 ILE CD1 C 13 0.747057183868256 0.0337146038313649 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 7 . 1 1 38 38 THR CG2 C 13 0.52418462487211 0.0188081573550851 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 8 . 1 1 52 52 ILE CD1 C 13 0.350247293986486 0.0152825053594331 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 9 . 1 1 69 69 ILE CD1 C 13 0.744583894897257 0.0253336977841174 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 10 . 1 1 74 74 ILE CD1 C 13 0.997147588279219 0.050592760612127 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 11 . 1 1 83 83 THR CG2 C 13 0.750551205864809 0.026811212983466 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 12 . 1 1 90 90 ILE CD1 C 13 0.678119465101112 0.0230237719874657 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 13 . 1 1 98 98 ILE CD1 C 13 0.471248953669685 0.0174805671506995 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 14 . 1 1 103 103 ILE CD1 C 13 0.725565351507684 0.0244439943164285 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 15 . 1 1 117 117 ILE CD1 C 13 0.715894844238319 0.0279314223654516 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 16 . 1 1 122 122 ILE CD1 C 13 0.726019945657803 0.0249282057888577 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 17 . 1 1 125 125 ILE CD1 C 13 0.676718031669155 0.024390235474459 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 18 . 1 1 126 126 ILE CD1 C 13 0.329877713410439 0.025404378493777 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 19 . 1 1 129 129 ILE CD1 C 13 0.756926982904048 0.0272036782622217 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 20 . 1 1 145 145 THR CG2 C 13 0.646862302422986 0.0723923287161136 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 21 . 1 1 148 148 ILE CD1 C 13 0.971857508855197 0.0385005432327237 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 22 . 1 1 158 158 ILE CD1 C 13 0.581103119527667 0.0248195515591004 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 23 . 1 1 173 173 ILE CD1 C 13 0.554971593415931 0.0184652379184329 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 24 . 1 1 177 177 THR CG2 C 13 1.00176246413139 0.0340763935059173 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 25 . 1 1 180 180 ILE CD1 C 13 0.855996117478016 0.0299287589820083 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 26 . 1 1 188 188 ILE CD1 C 13 0.678026356431428 0.0231778216973738 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 27 . 1 1 192 192 ILE CD1 C 13 0.542507856828963 0.0184733718769328 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 28 . 1 1 193 193 THR CG2 C 13 0.435597602261293 0.0146217981751578 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 29 . 1 1 201 201 ILE CD1 C 13 0.787563640335837 0.0271172339519722 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 30 . 1 1 206 206 THR CG2 C 13 0.852627981123191 0.0287463694644458 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 31 . 1 1 217 217 THR CG2 C 13 0.580145316385552 0.0350766322166351 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 32 . 1 1 225 225 ILE CD1 C 13 0.238433827813779 0.00948625226523211 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 33 . 1 1 226 226 THR CG2 C 13 0.912005368327411 0.0327550026298443 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 34 . 1 1 233 233 ILE CD1 C 13 0.352628762432236 0.0130174695295604 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 35 . 1 1 237 237 ILE CD1 C 13 0.403473104897328 0.014187856137801 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 36 . 1 1 239 239 ILE CD1 C 13 0.597278927164745 0.0208700259541969 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 37 . 1 1 241 241 ILE CD1 C 13 0.860741284763085 0.0311941830446546 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 38 . 1 1 242 242 THR CG2 C 13 0.20847528378159 0.00690900427100603 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 stop_ save_