data_27997 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27997 _Entry.Title ; Chemical shift assignments for RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-12 _Entry.Accession_date 2019-08-12 _Entry.Last_release_date 2019-08-13 _Entry.Original_release_date 2019-08-13 _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 Wolfgang Peti . . . . 27997 2 Yang Li . . . . 27997 3 Rebecca Page . . . . 27997 4 Sarah Sheftic . . . . 27997 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27997 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 27997 '15N chemical shifts' 35 27997 '1H chemical shifts' 83 27997 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 . . 2020-09-24 2019-08-12 update BMRB 'update entry citation' 27997 1 . . 2020-07-09 2019-08-12 original author 'original release' 27997 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27994 'RCAN1 residues 89-197' 27997 BMRB 27995 'phosphorylated RCAN1 residues 89-197' 27997 BMRB 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' 27997 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27997 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32936779 _Citation.DOI 10.1126/sciadv.aba3681 _Citation.Full_citation . _Citation.Title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 6 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3681 _Citation.Page_last 3681 _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 Yang Li Y. . . . 27997 1 2 Sarah Sheftic S. R. . . 27997 1 3 Simina Grigoriu S. . . . 27997 1 4 Charles Schwieters C. D. . . 27997 1 5 Rebecca Page R. . . . 27997 1 6 Wolfgang Peti W. . . . 27997 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27997 _Assembly.ID 1 _Assembly.Name 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RCAN1 1 $RCAN1_residues_128-164 A . yes native no no . . . 27997 1 2 'Calcineurin subunit A' 2 $Calcineurin_catalytic_subunit_A_residues_27-348 B . no native no no . . . 27997 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RCAN1_residues_128-164 _Entity.Sf_category entity _Entity.Sf_framecode RCAN1_residues_128-164 _Entity.Entry_ID 27997 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RCAN1_residues_128-164 _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 ; GHMNYDLLYAISKLGPGEKY ELHAATDTTPSVVITVCESD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue N 4 is residue N 128 in RCAN1 sequence' _Entity.Polymer_author_seq_details 'GHM are cloning artifact; RCAN1 sequence starts with NYDL' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation ; V158I H159T ; _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_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 UNP P53805-2 . RCAN1 . . . . . . . . . . . . . . 27997 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 . GLY . 27997 1 2 . HIS . 27997 1 3 . MET . 27997 1 4 . ASN . 27997 1 5 . TYR . 27997 1 6 . ASP . 27997 1 7 . LEU . 27997 1 8 . LEU . 27997 1 9 . TYR . 27997 1 10 . ALA . 27997 1 11 . ILE . 27997 1 12 . SER . 27997 1 13 . LYS . 27997 1 14 . LEU . 27997 1 15 . GLY . 27997 1 16 . PRO . 27997 1 17 . GLY . 27997 1 18 . GLU . 27997 1 19 . LYS . 27997 1 20 . TYR . 27997 1 21 . GLU . 27997 1 22 . LEU . 27997 1 23 . HIS . 27997 1 24 . ALA . 27997 1 25 . ALA . 27997 1 26 . THR . 27997 1 27 . ASP . 27997 1 28 . THR . 27997 1 29 . THR . 27997 1 30 . PRO . 27997 1 31 . SER . 27997 1 32 . VAL . 27997 1 33 . VAL . 27997 1 34 . ILE . 27997 1 35 . THR . 27997 1 36 . VAL . 27997 1 37 . CYS . 27997 1 38 . GLU . 27997 1 39 . SER . 27997 1 40 . ASP . 27997 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 . GLY 1 1 27997 1 . HIS 2 2 27997 1 . MET 3 3 27997 1 . ASN 4 4 27997 1 . TYR 5 5 27997 1 . ASP 6 6 27997 1 . LEU 7 7 27997 1 . LEU 8 8 27997 1 . TYR 9 9 27997 1 . ALA 10 10 27997 1 . ILE 11 11 27997 1 . SER 12 12 27997 1 . LYS 13 13 27997 1 . LEU 14 14 27997 1 . GLY 15 15 27997 1 . PRO 16 16 27997 1 . GLY 17 17 27997 1 . GLU 18 18 27997 1 . LYS 19 19 27997 1 . TYR 20 20 27997 1 . GLU 21 21 27997 1 . LEU 22 22 27997 1 . HIS 23 23 27997 1 . ALA 24 24 27997 1 . ALA 25 25 27997 1 . THR 26 26 27997 1 . ASP 27 27 27997 1 . THR 28 28 27997 1 . THR 29 29 27997 1 . PRO 30 30 27997 1 . SER 31 31 27997 1 . VAL 32 32 27997 1 . VAL 33 33 27997 1 . ILE 34 34 27997 1 . THR 35 35 27997 1 . VAL 36 36 27997 1 . CYS 37 37 27997 1 . GLU 38 38 27997 1 . SER 39 39 27997 1 . ASP 40 40 27997 1 stop_ save_ save_Calcineurin_catalytic_subunit_A_residues_27-348 _Entity.Sf_category entity _Entity.Sf_framecode Calcineurin_catalytic_subunit_A_residues_27-348 _Entity.Entry_ID 27997 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Calcineurin_catalytic_subunit_A_residues_27-348 _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 ; GHMHRLTAKEVFDNDGKPRV DILKAHLMKEGRLEESVALR IITEGASILRQEKNLLDIDA PVTVCGDIHGQFFDLMKLFE VGGSPANTRYLFLGDYVDRG YFSIECVLYLWALKILYPKT LFLLRGNHECRHLTEYFTFK QECKIKYSERVYDACMDAFD CLPLAALMNQQFLCVHGGLS PEINTLDDIRKLDRFKEPPA YGPMCDILWSDPLEDFGNEK TQEHFTHNTVRGCSYFYSYP AVCEFLQHNNLLSILRAHEA QDAGYRMYRKSQTTGFPSLI TIFSAPNYLDVYNNKAAVLK YENNVMNIRQFNCSPHPYWL PNFMDDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue H 4 is residue H 27 in calcineurin sequence' _Entity.Polymer_author_seq_details ; GHM are cloning artifact; calcineurin sequence starts with HRLT; the C-terminal DD are introduced to increase solubility. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 327 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 UNP Q08209 . . . . . . . . . . . . . . . . 27997 2 2 yes UNP P53805-2 . . . . . . . . . . . . . . . . 27997 2 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 . GLY . 27997 2 2 . HIS . 27997 2 3 . MET . 27997 2 4 . HIS . 27997 2 5 . ARG . 27997 2 6 . LEU . 27997 2 7 . THR . 27997 2 8 . ALA . 27997 2 9 . LYS . 27997 2 10 . GLU . 27997 2 11 . VAL . 27997 2 12 . PHE . 27997 2 13 . ASP . 27997 2 14 . ASN . 27997 2 15 . ASP . 27997 2 16 . GLY . 27997 2 17 . LYS . 27997 2 18 . PRO . 27997 2 19 . ARG . 27997 2 20 . VAL . 27997 2 21 . ASP . 27997 2 22 . ILE . 27997 2 23 . LEU . 27997 2 24 . LYS . 27997 2 25 . ALA . 27997 2 26 . HIS . 27997 2 27 . LEU . 27997 2 28 . MET . 27997 2 29 . LYS . 27997 2 30 . GLU . 27997 2 31 . GLY . 27997 2 32 . ARG . 27997 2 33 . LEU . 27997 2 34 . GLU . 27997 2 35 . GLU . 27997 2 36 . SER . 27997 2 37 . VAL . 27997 2 38 . ALA . 27997 2 39 . LEU . 27997 2 40 . ARG . 27997 2 41 . ILE . 27997 2 42 . ILE . 27997 2 43 . THR . 27997 2 44 . GLU . 27997 2 45 . GLY . 27997 2 46 . ALA . 27997 2 47 . SER . 27997 2 48 . ILE . 27997 2 49 . LEU . 27997 2 50 . ARG . 27997 2 51 . GLN . 27997 2 52 . GLU . 27997 2 53 . LYS . 27997 2 54 . ASN . 27997 2 55 . LEU . 27997 2 56 . LEU . 27997 2 57 . ASP . 27997 2 58 . ILE . 27997 2 59 . ASP . 27997 2 60 . ALA . 27997 2 61 . PRO . 27997 2 62 . VAL . 27997 2 63 . THR . 27997 2 64 . VAL . 27997 2 65 . CYS . 27997 2 66 . GLY . 27997 2 67 . ASP . 27997 2 68 . ILE . 27997 2 69 . HIS . 27997 2 70 . GLY . 27997 2 71 . GLN . 27997 2 72 . PHE . 27997 2 73 . PHE . 27997 2 74 . ASP . 27997 2 75 . LEU . 27997 2 76 . MET . 27997 2 77 . LYS . 27997 2 78 . LEU . 27997 2 79 . PHE . 27997 2 80 . GLU . 27997 2 81 . VAL . 27997 2 82 . GLY . 27997 2 83 . GLY . 27997 2 84 . SER . 27997 2 85 . PRO . 27997 2 86 . ALA . 27997 2 87 . ASN . 27997 2 88 . THR . 27997 2 89 . ARG . 27997 2 90 . TYR . 27997 2 91 . LEU . 27997 2 92 . PHE . 27997 2 93 . LEU . 27997 2 94 . GLY . 27997 2 95 . ASP . 27997 2 96 . TYR . 27997 2 97 . VAL . 27997 2 98 . ASP . 27997 2 99 . ARG . 27997 2 100 . GLY . 27997 2 101 . TYR . 27997 2 102 . PHE . 27997 2 103 . SER . 27997 2 104 . ILE . 27997 2 105 . GLU . 27997 2 106 . CYS . 27997 2 107 . VAL . 27997 2 108 . LEU . 27997 2 109 . TYR . 27997 2 110 . LEU . 27997 2 111 . TRP . 27997 2 112 . ALA . 27997 2 113 . LEU . 27997 2 114 . LYS . 27997 2 115 . ILE . 27997 2 116 . LEU . 27997 2 117 . TYR . 27997 2 118 . PRO . 27997 2 119 . LYS . 27997 2 120 . THR . 27997 2 121 . LEU . 27997 2 122 . PHE . 27997 2 123 . LEU . 27997 2 124 . LEU . 27997 2 125 . ARG . 27997 2 126 . GLY . 27997 2 127 . ASN . 27997 2 128 . HIS . 27997 2 129 . GLU . 27997 2 130 . CYS . 27997 2 131 . ARG . 27997 2 132 . HIS . 27997 2 133 . LEU . 27997 2 134 . THR . 27997 2 135 . GLU . 27997 2 136 . TYR . 27997 2 137 . PHE . 27997 2 138 . THR . 27997 2 139 . PHE . 27997 2 140 . LYS . 27997 2 141 . GLN . 27997 2 142 . GLU . 27997 2 143 . CYS . 27997 2 144 . LYS . 27997 2 145 . ILE . 27997 2 146 . LYS . 27997 2 147 . TYR . 27997 2 148 . SER . 27997 2 149 . GLU . 27997 2 150 . ARG . 27997 2 151 . VAL . 27997 2 152 . TYR . 27997 2 153 . ASP . 27997 2 154 . ALA . 27997 2 155 . CYS . 27997 2 156 . MET . 27997 2 157 . ASP . 27997 2 158 . ALA . 27997 2 159 . PHE . 27997 2 160 . ASP . 27997 2 161 . CYS . 27997 2 162 . LEU . 27997 2 163 . PRO . 27997 2 164 . LEU . 27997 2 165 . ALA . 27997 2 166 . ALA . 27997 2 167 . LEU . 27997 2 168 . MET . 27997 2 169 . ASN . 27997 2 170 . GLN . 27997 2 171 . GLN . 27997 2 172 . PHE . 27997 2 173 . LEU . 27997 2 174 . CYS . 27997 2 175 . VAL . 27997 2 176 . HIS . 27997 2 177 . GLY . 27997 2 178 . GLY . 27997 2 179 . LEU . 27997 2 180 . SER . 27997 2 181 . PRO . 27997 2 182 . GLU . 27997 2 183 . ILE . 27997 2 184 . ASN . 27997 2 185 . THR . 27997 2 186 . LEU . 27997 2 187 . ASP . 27997 2 188 . ASP . 27997 2 189 . ILE . 27997 2 190 . ARG . 27997 2 191 . LYS . 27997 2 192 . LEU . 27997 2 193 . ASP . 27997 2 194 . ARG . 27997 2 195 . PHE . 27997 2 196 . LYS . 27997 2 197 . GLU . 27997 2 198 . PRO . 27997 2 199 . PRO . 27997 2 200 . ALA . 27997 2 201 . TYR . 27997 2 202 . GLY . 27997 2 203 . PRO . 27997 2 204 . MET . 27997 2 205 . CYS . 27997 2 206 . ASP . 27997 2 207 . ILE . 27997 2 208 . LEU . 27997 2 209 . TRP . 27997 2 210 . SER . 27997 2 211 . ASP . 27997 2 212 . PRO . 27997 2 213 . LEU . 27997 2 214 . GLU . 27997 2 215 . ASP . 27997 2 216 . PHE . 27997 2 217 . GLY . 27997 2 218 . ASN . 27997 2 219 . GLU . 27997 2 220 . LYS . 27997 2 221 . THR . 27997 2 222 . GLN . 27997 2 223 . GLU . 27997 2 224 . HIS . 27997 2 225 . PHE . 27997 2 226 . THR . 27997 2 227 . HIS . 27997 2 228 . ASN . 27997 2 229 . THR . 27997 2 230 . VAL . 27997 2 231 . ARG . 27997 2 232 . GLY . 27997 2 233 . CYS . 27997 2 234 . SER . 27997 2 235 . TYR . 27997 2 236 . PHE . 27997 2 237 . TYR . 27997 2 238 . SER . 27997 2 239 . TYR . 27997 2 240 . PRO . 27997 2 241 . ALA . 27997 2 242 . VAL . 27997 2 243 . CYS . 27997 2 244 . GLU . 27997 2 245 . PHE . 27997 2 246 . LEU . 27997 2 247 . GLN . 27997 2 248 . HIS . 27997 2 249 . ASN . 27997 2 250 . ASN . 27997 2 251 . LEU . 27997 2 252 . LEU . 27997 2 253 . SER . 27997 2 254 . ILE . 27997 2 255 . LEU . 27997 2 256 . ARG . 27997 2 257 . ALA . 27997 2 258 . HIS . 27997 2 259 . GLU . 27997 2 260 . ALA . 27997 2 261 . GLN . 27997 2 262 . ASP . 27997 2 263 . ALA . 27997 2 264 . GLY . 27997 2 265 . TYR . 27997 2 266 . ARG . 27997 2 267 . MET . 27997 2 268 . TYR . 27997 2 269 . ARG . 27997 2 270 . LYS . 27997 2 271 . SER . 27997 2 272 . GLN . 27997 2 273 . THR . 27997 2 274 . THR . 27997 2 275 . GLY . 27997 2 276 . PHE . 27997 2 277 . PRO . 27997 2 278 . SER . 27997 2 279 . LEU . 27997 2 280 . ILE . 27997 2 281 . THR . 27997 2 282 . ILE . 27997 2 283 . PHE . 27997 2 284 . SER . 27997 2 285 . ALA . 27997 2 286 . PRO . 27997 2 287 . ASN . 27997 2 288 . TYR . 27997 2 289 . LEU . 27997 2 290 . ASP . 27997 2 291 . VAL . 27997 2 292 . TYR . 27997 2 293 . ASN . 27997 2 294 . ASN . 27997 2 295 . LYS . 27997 2 296 . ALA . 27997 2 297 . ALA . 27997 2 298 . VAL . 27997 2 299 . LEU . 27997 2 300 . LYS . 27997 2 301 . TYR . 27997 2 302 . GLU . 27997 2 303 . ASN . 27997 2 304 . ASN . 27997 2 305 . VAL . 27997 2 306 . MET . 27997 2 307 . ASN . 27997 2 308 . ILE . 27997 2 309 . ARG . 27997 2 310 . GLN . 27997 2 311 . PHE . 27997 2 312 . ASN . 27997 2 313 . CYS . 27997 2 314 . SER . 27997 2 315 . PRO . 27997 2 316 . HIS . 27997 2 317 . PRO . 27997 2 318 . TYR . 27997 2 319 . TRP . 27997 2 320 . LEU . 27997 2 321 . PRO . 27997 2 322 . ASN . 27997 2 323 . PHE . 27997 2 324 . MET . 27997 2 325 . ASP . 27997 2 326 . ASP . 27997 2 327 . ASP . 27997 2 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 . GLY 1 1 27997 2 . HIS 2 2 27997 2 . MET 3 3 27997 2 . HIS 4 4 27997 2 . ARG 5 5 27997 2 . LEU 6 6 27997 2 . THR 7 7 27997 2 . ALA 8 8 27997 2 . LYS 9 9 27997 2 . GLU 10 10 27997 2 . VAL 11 11 27997 2 . PHE 12 12 27997 2 . ASP 13 13 27997 2 . ASN 14 14 27997 2 . ASP 15 15 27997 2 . GLY 16 16 27997 2 . LYS 17 17 27997 2 . PRO 18 18 27997 2 . ARG 19 19 27997 2 . VAL 20 20 27997 2 . ASP 21 21 27997 2 . ILE 22 22 27997 2 . LEU 23 23 27997 2 . LYS 24 24 27997 2 . ALA 25 25 27997 2 . HIS 26 26 27997 2 . LEU 27 27 27997 2 . MET 28 28 27997 2 . LYS 29 29 27997 2 . GLU 30 30 27997 2 . GLY 31 31 27997 2 . ARG 32 32 27997 2 . LEU 33 33 27997 2 . GLU 34 34 27997 2 . GLU 35 35 27997 2 . SER 36 36 27997 2 . VAL 37 37 27997 2 . ALA 38 38 27997 2 . LEU 39 39 27997 2 . ARG 40 40 27997 2 . ILE 41 41 27997 2 . ILE 42 42 27997 2 . THR 43 43 27997 2 . GLU 44 44 27997 2 . GLY 45 45 27997 2 . ALA 46 46 27997 2 . SER 47 47 27997 2 . ILE 48 48 27997 2 . LEU 49 49 27997 2 . ARG 50 50 27997 2 . GLN 51 51 27997 2 . GLU 52 52 27997 2 . LYS 53 53 27997 2 . ASN 54 54 27997 2 . LEU 55 55 27997 2 . LEU 56 56 27997 2 . ASP 57 57 27997 2 . ILE 58 58 27997 2 . ASP 59 59 27997 2 . ALA 60 60 27997 2 . PRO 61 61 27997 2 . VAL 62 62 27997 2 . THR 63 63 27997 2 . VAL 64 64 27997 2 . CYS 65 65 27997 2 . GLY 66 66 27997 2 . ASP 67 67 27997 2 . ILE 68 68 27997 2 . HIS 69 69 27997 2 . GLY 70 70 27997 2 . GLN 71 71 27997 2 . PHE 72 72 27997 2 . PHE 73 73 27997 2 . ASP 74 74 27997 2 . LEU 75 75 27997 2 . MET 76 76 27997 2 . LYS 77 77 27997 2 . LEU 78 78 27997 2 . PHE 79 79 27997 2 . GLU 80 80 27997 2 . VAL 81 81 27997 2 . GLY 82 82 27997 2 . GLY 83 83 27997 2 . SER 84 84 27997 2 . PRO 85 85 27997 2 . ALA 86 86 27997 2 . ASN 87 87 27997 2 . THR 88 88 27997 2 . ARG 89 89 27997 2 . TYR 90 90 27997 2 . LEU 91 91 27997 2 . PHE 92 92 27997 2 . LEU 93 93 27997 2 . GLY 94 94 27997 2 . ASP 95 95 27997 2 . TYR 96 96 27997 2 . VAL 97 97 27997 2 . ASP 98 98 27997 2 . ARG 99 99 27997 2 . GLY 100 100 27997 2 . TYR 101 101 27997 2 . PHE 102 102 27997 2 . SER 103 103 27997 2 . ILE 104 104 27997 2 . GLU 105 105 27997 2 . CYS 106 106 27997 2 . VAL 107 107 27997 2 . LEU 108 108 27997 2 . TYR 109 109 27997 2 . LEU 110 110 27997 2 . TRP 111 111 27997 2 . ALA 112 112 27997 2 . LEU 113 113 27997 2 . LYS 114 114 27997 2 . ILE 115 115 27997 2 . LEU 116 116 27997 2 . TYR 117 117 27997 2 . PRO 118 118 27997 2 . LYS 119 119 27997 2 . THR 120 120 27997 2 . LEU 121 121 27997 2 . PHE 122 122 27997 2 . LEU 123 123 27997 2 . LEU 124 124 27997 2 . ARG 125 125 27997 2 . GLY 126 126 27997 2 . ASN 127 127 27997 2 . HIS 128 128 27997 2 . GLU 129 129 27997 2 . CYS 130 130 27997 2 . ARG 131 131 27997 2 . HIS 132 132 27997 2 . LEU 133 133 27997 2 . THR 134 134 27997 2 . GLU 135 135 27997 2 . TYR 136 136 27997 2 . PHE 137 137 27997 2 . THR 138 138 27997 2 . PHE 139 139 27997 2 . LYS 140 140 27997 2 . GLN 141 141 27997 2 . GLU 142 142 27997 2 . CYS 143 143 27997 2 . LYS 144 144 27997 2 . ILE 145 145 27997 2 . LYS 146 146 27997 2 . TYR 147 147 27997 2 . SER 148 148 27997 2 . GLU 149 149 27997 2 . ARG 150 150 27997 2 . VAL 151 151 27997 2 . TYR 152 152 27997 2 . ASP 153 153 27997 2 . ALA 154 154 27997 2 . CYS 155 155 27997 2 . MET 156 156 27997 2 . ASP 157 157 27997 2 . ALA 158 158 27997 2 . PHE 159 159 27997 2 . ASP 160 160 27997 2 . CYS 161 161 27997 2 . LEU 162 162 27997 2 . PRO 163 163 27997 2 . LEU 164 164 27997 2 . ALA 165 165 27997 2 . ALA 166 166 27997 2 . LEU 167 167 27997 2 . MET 168 168 27997 2 . ASN 169 169 27997 2 . GLN 170 170 27997 2 . GLN 171 171 27997 2 . PHE 172 172 27997 2 . LEU 173 173 27997 2 . CYS 174 174 27997 2 . VAL 175 175 27997 2 . HIS 176 176 27997 2 . GLY 177 177 27997 2 . GLY 178 178 27997 2 . LEU 179 179 27997 2 . SER 180 180 27997 2 . PRO 181 181 27997 2 . GLU 182 182 27997 2 . ILE 183 183 27997 2 . ASN 184 184 27997 2 . THR 185 185 27997 2 . LEU 186 186 27997 2 . ASP 187 187 27997 2 . ASP 188 188 27997 2 . ILE 189 189 27997 2 . ARG 190 190 27997 2 . LYS 191 191 27997 2 . LEU 192 192 27997 2 . ASP 193 193 27997 2 . ARG 194 194 27997 2 . PHE 195 195 27997 2 . LYS 196 196 27997 2 . GLU 197 197 27997 2 . PRO 198 198 27997 2 . PRO 199 199 27997 2 . ALA 200 200 27997 2 . TYR 201 201 27997 2 . GLY 202 202 27997 2 . PRO 203 203 27997 2 . MET 204 204 27997 2 . CYS 205 205 27997 2 . ASP 206 206 27997 2 . ILE 207 207 27997 2 . LEU 208 208 27997 2 . TRP 209 209 27997 2 . SER 210 210 27997 2 . ASP 211 211 27997 2 . PRO 212 212 27997 2 . LEU 213 213 27997 2 . GLU 214 214 27997 2 . ASP 215 215 27997 2 . PHE 216 216 27997 2 . GLY 217 217 27997 2 . ASN 218 218 27997 2 . GLU 219 219 27997 2 . LYS 220 220 27997 2 . THR 221 221 27997 2 . GLN 222 222 27997 2 . GLU 223 223 27997 2 . HIS 224 224 27997 2 . PHE 225 225 27997 2 . THR 226 226 27997 2 . HIS 227 227 27997 2 . ASN 228 228 27997 2 . THR 229 229 27997 2 . VAL 230 230 27997 2 . ARG 231 231 27997 2 . GLY 232 232 27997 2 . CYS 233 233 27997 2 . SER 234 234 27997 2 . TYR 235 235 27997 2 . PHE 236 236 27997 2 . TYR 237 237 27997 2 . SER 238 238 27997 2 . TYR 239 239 27997 2 . PRO 240 240 27997 2 . ALA 241 241 27997 2 . VAL 242 242 27997 2 . CYS 243 243 27997 2 . GLU 244 244 27997 2 . PHE 245 245 27997 2 . LEU 246 246 27997 2 . GLN 247 247 27997 2 . HIS 248 248 27997 2 . ASN 249 249 27997 2 . ASN 250 250 27997 2 . LEU 251 251 27997 2 . LEU 252 252 27997 2 . SER 253 253 27997 2 . ILE 254 254 27997 2 . LEU 255 255 27997 2 . ARG 256 256 27997 2 . ALA 257 257 27997 2 . HIS 258 258 27997 2 . GLU 259 259 27997 2 . ALA 260 260 27997 2 . GLN 261 261 27997 2 . ASP 262 262 27997 2 . ALA 263 263 27997 2 . GLY 264 264 27997 2 . TYR 265 265 27997 2 . ARG 266 266 27997 2 . MET 267 267 27997 2 . TYR 268 268 27997 2 . ARG 269 269 27997 2 . LYS 270 270 27997 2 . SER 271 271 27997 2 . GLN 272 272 27997 2 . THR 273 273 27997 2 . THR 274 274 27997 2 . GLY 275 275 27997 2 . PHE 276 276 27997 2 . PRO 277 277 27997 2 . SER 278 278 27997 2 . LEU 279 279 27997 2 . ILE 280 280 27997 2 . THR 281 281 27997 2 . ILE 282 282 27997 2 . PHE 283 283 27997 2 . SER 284 284 27997 2 . ALA 285 285 27997 2 . PRO 286 286 27997 2 . ASN 287 287 27997 2 . TYR 288 288 27997 2 . LEU 289 289 27997 2 . ASP 290 290 27997 2 . VAL 291 291 27997 2 . TYR 292 292 27997 2 . ASN 293 293 27997 2 . ASN 294 294 27997 2 . LYS 295 295 27997 2 . ALA 296 296 27997 2 . ALA 297 297 27997 2 . VAL 298 298 27997 2 . LEU 299 299 27997 2 . LYS 300 300 27997 2 . TYR 301 301 27997 2 . GLU 302 302 27997 2 . ASN 303 303 27997 2 . ASN 304 304 27997 2 . VAL 305 305 27997 2 . MET 306 306 27997 2 . ASN 307 307 27997 2 . ILE 308 308 27997 2 . ARG 309 309 27997 2 . GLN 310 310 27997 2 . PHE 311 311 27997 2 . ASN 312 312 27997 2 . CYS 313 313 27997 2 . SER 314 314 27997 2 . PRO 315 315 27997 2 . HIS 316 316 27997 2 . PRO 317 317 27997 2 . TYR 318 318 27997 2 . TRP 319 319 27997 2 . LEU 320 320 27997 2 . PRO 321 321 27997 2 . ASN 322 322 27997 2 . PHE 323 323 27997 2 . MET 324 324 27997 2 . ASP 325 325 27997 2 . ASP 326 326 27997 2 . ASP 327 327 27997 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27997 _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 $RCAN1_residues_128-164 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27997 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27997 _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 $RCAN1_residues_128-164 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pTHMT . . . 27997 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27997 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RCAN1 residues 128-164' '[U-13C; U-15N; U-2H]' . . 1 $RCAN1_residues_128-164 . . 0.35 . . mM . . . . 27997 1 2 'calcineurin catalytic subunit A, residues 27-348' 'natural abundance' . . 2 $Calcineurin_catalytic_subunit_A_residues_27-348 . . 0.35 . . mM . . . . 27997 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27997 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27997 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27997 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27997 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; used alpha-ketoisovaleric acid, Sodium Salt (3-Methyl-13C, 99%; 3,4,4,4-D4, 98%) and -ketobutyric acid, Sodium Salt (Methyl-13C, 99%; 3,3-D2, 98%) to achieve {I( 13CH3), L(13CH3, 12CD3),V(13CH3,12CD3)}-methyl-labeling. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RCAN1 residues 128-164' '[ILV-13CH3; U-99% 2H; U-99% 15N]' . . 1 $RCAN1_residues_128-164 . . 0.4 . . mM . . . . 27997 2 2 'calcineurin catalytic subunit A, residues 27-348' 'natural abundance' . . 2 $Calcineurin_catalytic_subunit_A_residues_27-348 . . 0.4 . . mM . . . . 27997 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27997 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27997 2 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27997 2 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 27997 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 27997 1 pH 6.8 . pH 27997 1 pressure 1 . atm 27997 1 temperature 298 . K 27997 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27997 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27997 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27997 1 . processing 27997 1 stop_ save_ save_cara _Software.Sf_category software _Software.Sf_framecode cara _Software.Entry_ID 27997 _Software.ID 2 _Software.Type . _Software.Name cara _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27997 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27997 2 stop_ save_ save_ccpnmr _Software.Sf_category software _Software.Sf_framecode ccpnmr _Software.Entry_ID 27997 _Software.ID 3 _Software.Type . _Software.Name ccpnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27997 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27997 3 . 'data analysis' 27997 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27997 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a 5 mm H&F-C/N-D TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27997 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a 5 mm TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27997 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 'equipped with a 5 mm H&F-C/N-D TCI Cryoprobe' . . 27997 1 2 spectrometer_2 Bruker Avance . 800 'equipped with a 5 mm TCI Cryoprobe' . . 27997 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27997 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27997 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27997 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27997 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27997 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27997 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27997 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27997 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27997 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27997 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27997 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27997 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27997 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 27997 1 2 '3D HNCA' . . . 27997 1 3 '3D HNCACB' . . . 27997 1 4 '3D HN(CO)CA' . . . 27997 1 5 '3D 1H-15N NOESY' . . . 27997 1 6 '3D 1H-13C NOESY aliphatic' . . . 27997 1 7 '2D 1H-13C HSQC' . . . 27997 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ASN H H 1 8.294 0.002 . 1 . . . . . 4 ASN H . 27997 1 2 . 1 . 1 4 4 ASN CA C 13 53.385 0.3 . 1 . . . . . 4 ASN CA . 27997 1 3 . 1 . 1 4 4 ASN CB C 13 38.396 0.3 . 1 . . . . . 4 ASN CB . 27997 1 4 . 1 . 1 4 4 ASN N N 15 120.716 0.2 . 1 . . . . . 4 ASN N . 27997 1 5 . 1 . 1 5 5 TYR H H 1 8.113 0.002 . 1 . . . . . 5 TYR H . 27997 1 6 . 1 . 1 5 5 TYR CA C 13 59.928 0.3 . 1 . . . . . 5 TYR CA . 27997 1 7 . 1 . 1 5 5 TYR CB C 13 38.516 0.3 . 1 . . . . . 5 TYR CB . 27997 1 8 . 1 . 1 5 5 TYR N N 15 121.927 0.2 . 1 . . . . . 5 TYR N . 27997 1 9 . 1 . 1 6 6 ASP H H 1 8.123 0.002 . 1 . . . . . 6 ASP H . 27997 1 10 . 1 . 1 6 6 ASP CA C 13 56.089 0.3 . 1 . . . . . 6 ASP CA . 27997 1 11 . 1 . 1 6 6 ASP CB C 13 40.84 0.3 . 1 . . . . . 6 ASP CB . 27997 1 12 . 1 . 1 6 6 ASP N N 15 120.594 0.2 . 1 . . . . . 6 ASP N . 27997 1 13 . 1 . 1 7 7 LEU H H 1 7.72 0.002 . 1 . . . . . 7 LEU H . 27997 1 14 . 1 . 1 7 7 LEU HD11 H 1 0.91 0.002 . 1 . . . . . 7 LEU HD11 . 27997 1 15 . 1 . 1 7 7 LEU HD12 H 1 0.91 0.002 . 1 . . . . . 7 LEU HD12 . 27997 1 16 . 1 . 1 7 7 LEU HD13 H 1 0.91 0.002 . 1 . . . . . 7 LEU HD13 . 27997 1 17 . 1 . 1 7 7 LEU HD21 H 1 0.951 0.002 . 1 . . . . . 7 LEU HD21 . 27997 1 18 . 1 . 1 7 7 LEU HD22 H 1 0.951 0.002 . 1 . . . . . 7 LEU HD22 . 27997 1 19 . 1 . 1 7 7 LEU HD23 H 1 0.951 0.002 . 1 . . . . . 7 LEU HD23 . 27997 1 20 . 1 . 1 7 7 LEU CA C 13 56.846 0.3 . 1 . . . . . 7 LEU CA . 27997 1 21 . 1 . 1 7 7 LEU CB C 13 41.083 0.3 . 1 . . . . . 7 LEU CB . 27997 1 22 . 1 . 1 7 7 LEU CD1 C 13 24.466 0.2 . 1 . . . . . 7 LEU CD1 . 27997 1 23 . 1 . 1 7 7 LEU CD2 C 13 23.415 0.2 . 1 . . . . . 7 LEU CD2 . 27997 1 24 . 1 . 1 7 7 LEU N N 15 122.839 0.2 . 1 . . . . . 7 LEU N . 27997 1 25 . 1 . 1 8 8 LEU H H 1 7.682 0.002 . 1 . . . . . 8 LEU H . 27997 1 26 . 1 . 1 8 8 LEU HD11 H 1 0.778 0.002 . 1 . . . . . 8 LEU HD11 . 27997 1 27 . 1 . 1 8 8 LEU HD12 H 1 0.778 0.002 . 1 . . . . . 8 LEU HD12 . 27997 1 28 . 1 . 1 8 8 LEU HD13 H 1 0.778 0.002 . 1 . . . . . 8 LEU HD13 . 27997 1 29 . 1 . 1 8 8 LEU HD21 H 1 0.82 0.002 . 1 . . . . . 8 LEU HD21 . 27997 1 30 . 1 . 1 8 8 LEU HD22 H 1 0.82 0.002 . 1 . . . . . 8 LEU HD22 . 27997 1 31 . 1 . 1 8 8 LEU HD23 H 1 0.82 0.002 . 1 . . . . . 8 LEU HD23 . 27997 1 32 . 1 . 1 8 8 LEU CA C 13 57.306 0.3 . 1 . . . . . 8 LEU CA . 27997 1 33 . 1 . 1 8 8 LEU CB C 13 41.073 0.3 . 1 . . . . . 8 LEU CB . 27997 1 34 . 1 . 1 8 8 LEU CD1 C 13 23.335 0.2 . 1 . . . . . 8 LEU CD1 . 27997 1 35 . 1 . 1 8 8 LEU CD2 C 13 24.636 0.2 . 1 . . . . . 8 LEU CD2 . 27997 1 36 . 1 . 1 8 8 LEU N N 15 119.449 0.2 . 1 . . . . . 8 LEU N . 27997 1 37 . 1 . 1 9 9 TYR H H 1 7.979 0.002 . 1 . . . . . 9 TYR H . 27997 1 38 . 1 . 1 9 9 TYR CA C 13 59.955 0.3 . 1 . . . . . 9 TYR CA . 27997 1 39 . 1 . 1 9 9 TYR CB C 13 38.137 0.3 . 1 . . . . . 9 TYR CB . 27997 1 40 . 1 . 1 9 9 TYR N N 15 120.036 0.2 . 1 . . . . . 9 TYR N . 27997 1 41 . 1 . 1 10 10 ALA H H 1 7.705 0.002 . 1 . . . . . 10 ALA H . 27997 1 42 . 1 . 1 10 10 ALA CA C 13 54.521 0.3 . 1 . . . . . 10 ALA CA . 27997 1 43 . 1 . 1 10 10 ALA CB C 13 18.277 0.3 . 1 . . . . . 10 ALA CB . 27997 1 44 . 1 . 1 10 10 ALA N N 15 122.837 0.2 . 1 . . . . . 10 ALA N . 27997 1 45 . 1 . 1 11 11 ILE H H 1 7.824 0.002 . 1 . . . . . 11 ILE H . 27997 1 46 . 1 . 1 11 11 ILE HD11 H 1 0.713 0.002 . 1 . . . . . 11 ILE HD11 . 27997 1 47 . 1 . 1 11 11 ILE HD12 H 1 0.713 0.002 . 1 . . . . . 11 ILE HD12 . 27997 1 48 . 1 . 1 11 11 ILE HD13 H 1 0.713 0.002 . 1 . . . . . 11 ILE HD13 . 27997 1 49 . 1 . 1 11 11 ILE CA C 13 63.389 0.3 . 1 . . . . . 11 ILE CA . 27997 1 50 . 1 . 1 11 11 ILE CD1 C 13 20.275 0.2 . 1 . . . . . 11 ILE CD1 . 27997 1 51 . 1 . 1 11 11 ILE N N 15 117.138 0.2 . 1 . . . . . 11 ILE N . 27997 1 52 . 1 . 1 12 12 SER H H 1 7.734 0.002 . 1 . . . . . 12 SER H . 27997 1 53 . 1 . 1 12 12 SER CA C 13 60.469 0.3 . 1 . . . . . 12 SER CA . 27997 1 54 . 1 . 1 12 12 SER CB C 13 63.022 0.3 . 1 . . . . . 12 SER CB . 27997 1 55 . 1 . 1 12 12 SER N N 15 117.134 0.2 . 1 . . . . . 12 SER N . 27997 1 56 . 1 . 1 13 13 LYS H H 1 7.245 0.002 . 1 . . . . . 13 LYS H . 27997 1 57 . 1 . 1 13 13 LYS CA C 13 55.9 0.3 . 1 . . . . . 13 LYS CA . 27997 1 58 . 1 . 1 13 13 LYS CB C 13 32.675 0.3 . 1 . . . . . 13 LYS CB . 27997 1 59 . 1 . 1 13 13 LYS N N 15 120.024 0.2 . 1 . . . . . 13 LYS N . 27997 1 60 . 1 . 1 14 14 LEU H H 1 7.344 0.002 . 1 . . . . . 14 LEU H . 27997 1 61 . 1 . 1 14 14 LEU HD11 H 1 0.777 0.002 . 1 . . . . . 14 LEU HD11 . 27997 1 62 . 1 . 1 14 14 LEU HD12 H 1 0.777 0.002 . 1 . . . . . 14 LEU HD12 . 27997 1 63 . 1 . 1 14 14 LEU HD13 H 1 0.777 0.002 . 1 . . . . . 14 LEU HD13 . 27997 1 64 . 1 . 1 14 14 LEU HD21 H 1 0.815 0.002 . 1 . . . . . 14 LEU HD21 . 27997 1 65 . 1 . 1 14 14 LEU HD22 H 1 0.815 0.002 . 1 . . . . . 14 LEU HD22 . 27997 1 66 . 1 . 1 14 14 LEU HD23 H 1 0.815 0.002 . 1 . . . . . 14 LEU HD23 . 27997 1 67 . 1 . 1 14 14 LEU CA C 13 55.575 0.3 . 1 . . . . . 14 LEU CA . 27997 1 68 . 1 . 1 14 14 LEU CB C 13 42.491 0.3 . 1 . . . . . 14 LEU CB . 27997 1 69 . 1 . 1 14 14 LEU CD1 C 13 22.892 0.2 . 1 . . . . . 14 LEU CD1 . 27997 1 70 . 1 . 1 14 14 LEU CD2 C 13 25.929 0.2 . 1 . . . . . 14 LEU CD2 . 27997 1 71 . 1 . 1 14 14 LEU N N 15 122.001 0.2 . 1 . . . . . 14 LEU N . 27997 1 72 . 1 . 1 15 15 GLY H H 1 8.55 0.002 . 1 . . . . . 15 GLY H . 27997 1 73 . 1 . 1 15 15 GLY CA C 13 44.192 0.3 . 1 . . . . . 15 GLY CA . 27997 1 74 . 1 . 1 15 15 GLY N N 15 111.297 0.2 . 1 . . . . . 15 GLY N . 27997 1 75 . 1 . 1 17 17 GLY H H 1 8.026 0.002 . 1 . . . . . 17 GLY H . 27997 1 76 . 1 . 1 17 17 GLY CA C 13 45.896 0.3 . 1 . . . . . 17 GLY CA . 27997 1 77 . 1 . 1 17 17 GLY N N 15 112.039 0.2 . 1 . . . . . 17 GLY N . 27997 1 78 . 1 . 1 18 18 GLU H H 1 7.664 0.002 . 1 . . . . . 18 GLU H . 27997 1 79 . 1 . 1 18 18 GLU CA C 13 57.143 0.3 . 1 . . . . . 18 GLU CA . 27997 1 80 . 1 . 1 18 18 GLU CB C 13 30.812 0.3 . 1 . . . . . 18 GLU CB . 27997 1 81 . 1 . 1 18 18 GLU N N 15 120.88 0.2 . 1 . . . . . 18 GLU N . 27997 1 82 . 1 . 1 19 19 LYS H H 1 7.975 0.002 . 1 . . . . . 19 LYS H . 27997 1 83 . 1 . 1 19 19 LYS CA C 13 54.953 0.3 . 1 . . . . . 19 LYS CA . 27997 1 84 . 1 . 1 19 19 LYS CB C 13 35.276 0.3 . 1 . . . . . 19 LYS CB . 27997 1 85 . 1 . 1 19 19 LYS N N 15 118.567 0.2 . 1 . . . . . 19 LYS N . 27997 1 86 . 1 . 1 20 20 TYR H H 1 8.674 0.002 . 1 . . . . . 20 TYR H . 27997 1 87 . 1 . 1 20 20 TYR CA C 13 57.441 0.3 . 1 . . . . . 20 TYR CA . 27997 1 88 . 1 . 1 20 20 TYR CB C 13 42.246 0.3 . 1 . . . . . 20 TYR CB . 27997 1 89 . 1 . 1 20 20 TYR N N 15 122.071 0.2 . 1 . . . . . 20 TYR N . 27997 1 90 . 1 . 1 21 21 GLU H H 1 8.332 0.002 . 1 . . . . . 21 GLU H . 27997 1 91 . 1 . 1 21 21 GLU CA C 13 57.387 0.3 . 1 . . . . . 21 GLU CA . 27997 1 92 . 1 . 1 21 21 GLU CB C 13 30.538 0.3 . 1 . . . . . 21 GLU CB . 27997 1 93 . 1 . 1 21 21 GLU N N 15 128.263 0.2 . 1 . . . . . 21 GLU N . 27997 1 94 . 1 . 1 22 22 LEU H H 1 7.684 0.002 . 1 . . . . . 22 LEU H . 27997 1 95 . 1 . 1 22 22 LEU HD11 H 1 0.83 0.002 . 1 . . . . . 22 LEU HD11 . 27997 1 96 . 1 . 1 22 22 LEU HD12 H 1 0.83 0.002 . 1 . . . . . 22 LEU HD12 . 27997 1 97 . 1 . 1 22 22 LEU HD13 H 1 0.83 0.002 . 1 . . . . . 22 LEU HD13 . 27997 1 98 . 1 . 1 22 22 LEU HD21 H 1 0.889 0.002 . 1 . . . . . 22 LEU HD21 . 27997 1 99 . 1 . 1 22 22 LEU HD22 H 1 0.889 0.002 . 1 . . . . . 22 LEU HD22 . 27997 1 100 . 1 . 1 22 22 LEU HD23 H 1 0.889 0.002 . 1 . . . . . 22 LEU HD23 . 27997 1 101 . 1 . 1 22 22 LEU CA C 13 57.279 0.3 . 1 . . . . . 22 LEU CA . 27997 1 102 . 1 . 1 22 22 LEU CB C 13 41.073 0.3 . 1 . . . . . 22 LEU CB . 27997 1 103 . 1 . 1 22 22 LEU CD1 C 13 25.939 0.2 . 1 . . . . . 22 LEU CD1 . 27997 1 104 . 1 . 1 22 22 LEU CD2 C 13 24.342 0.2 . 1 . . . . . 22 LEU CD2 . 27997 1 105 . 1 . 1 22 22 LEU N N 15 119.75 0.2 . 1 . . . . . 22 LEU N . 27997 1 106 . 1 . 1 23 23 HIS H H 1 7.736 0.002 . 1 . . . . . 23 HIS H . 27997 1 107 . 1 . 1 23 23 HIS CA C 13 56.711 0.3 . 1 . . . . . 23 HIS CA . 27997 1 108 . 1 . 1 23 23 HIS CB C 13 33.686 0.3 . 1 . . . . . 23 HIS CB . 27997 1 109 . 1 . 1 23 23 HIS N N 15 118.033 0.2 . 1 . . . . . 23 HIS N . 27997 1 110 . 1 . 1 24 24 ALA H H 1 8.022 0.002 . 1 . . . . . 24 ALA H . 27997 1 111 . 1 . 1 24 24 ALA CA C 13 52.277 0.3 . 1 . . . . . 24 ALA CA . 27997 1 112 . 1 . 1 24 24 ALA CB C 13 19.194 0.3 . 1 . . . . . 24 ALA CB . 27997 1 113 . 1 . 1 24 24 ALA N N 15 130.17 0.2 . 1 . . . . . 24 ALA N . 27997 1 114 . 1 . 1 25 25 ALA H H 1 8.761 0.002 . 1 . . . . . 25 ALA H . 27997 1 115 . 1 . 1 25 25 ALA CA C 13 53.142 0.3 . 1 . . . . . 25 ALA CA . 27997 1 116 . 1 . 1 25 25 ALA CB C 13 19.683 0.3 . 1 . . . . . 25 ALA CB . 27997 1 117 . 1 . 1 25 25 ALA N N 15 124.126 0.2 . 1 . . . . . 25 ALA N . 27997 1 118 . 1 . 1 26 26 THR H H 1 8.243 0.002 . 1 . . . . . 26 THR H . 27997 1 119 . 1 . 1 26 26 THR CA C 13 61.145 0.3 . 1 . . . . . 26 THR CA . 27997 1 120 . 1 . 1 26 26 THR CB C 13 71.536 0.3 . 1 . . . . . 26 THR CB . 27997 1 121 . 1 . 1 26 26 THR N N 15 111.199 0.2 . 1 . . . . . 26 THR N . 27997 1 122 . 1 . 1 27 27 ASP H H 1 8.612 0.002 . 1 . . . . . 27 ASP H . 27997 1 123 . 1 . 1 27 27 ASP CA C 13 57.441 0.3 . 1 . . . . . 27 ASP CA . 27997 1 124 . 1 . 1 27 27 ASP CB C 13 40.473 0.3 . 1 . . . . . 27 ASP CB . 27997 1 125 . 1 . 1 27 27 ASP N N 15 117.553 0.2 . 1 . . . . . 27 ASP N . 27997 1 126 . 1 . 1 28 28 THR H H 1 7.703 0.002 . 1 . . . . . 28 THR H . 27997 1 127 . 1 . 1 28 28 THR CA C 13 61.524 0.3 . 1 . . . . . 28 THR CA . 27997 1 128 . 1 . 1 28 28 THR CB C 13 70.557 0.3 . 1 . . . . . 28 THR CB . 27997 1 129 . 1 . 1 28 28 THR N N 15 104.578 0.2 . 1 . . . . . 28 THR N . 27997 1 130 . 1 . 1 29 29 THR H H 1 7.135 0.002 . 1 . . . . . 29 THR H . 27997 1 131 . 1 . 1 29 29 THR CA C 13 58.441 0.3 . 1 . . . . . 29 THR CA . 27997 1 132 . 1 . 1 29 29 THR CB C 13 70.261 0.3 . 1 . . . . . 29 THR CB . 27997 1 133 . 1 . 1 29 29 THR N N 15 112.881 0.2 . 1 . . . . . 29 THR N . 27997 1 134 . 1 . 1 31 31 SER H H 1 7.927 0.002 . 1 . . . . . 31 SER H . 27997 1 135 . 1 . 1 31 31 SER CA C 13 57.495 0.3 . 1 . . . . . 31 SER CA . 27997 1 136 . 1 . 1 31 31 SER CB C 13 64.81 0.3 . 1 . . . . . 31 SER CB . 27997 1 137 . 1 . 1 31 31 SER N N 15 113.857 0.2 . 1 . . . . . 31 SER N . 27997 1 138 . 1 . 1 32 32 VAL H H 1 9.007 0.002 . 1 . . . . . 32 VAL H . 27997 1 139 . 1 . 1 32 32 VAL HG11 H 1 0.81 0.002 . 1 . . . . . 32 VAL HG11 . 27997 1 140 . 1 . 1 32 32 VAL HG12 H 1 0.81 0.002 . 1 . . . . . 32 VAL HG12 . 27997 1 141 . 1 . 1 32 32 VAL HG13 H 1 0.81 0.002 . 1 . . . . . 32 VAL HG13 . 27997 1 142 . 1 . 1 32 32 VAL HG21 H 1 0.942 0.002 . 1 . . . . . 32 VAL HG21 . 27997 1 143 . 1 . 1 32 32 VAL HG22 H 1 0.942 0.002 . 1 . . . . . 32 VAL HG22 . 27997 1 144 . 1 . 1 32 32 VAL HG23 H 1 0.942 0.002 . 1 . . . . . 32 VAL HG23 . 27997 1 145 . 1 . 1 32 32 VAL CA C 13 61.929 0.3 . 1 . . . . . 32 VAL CA . 27997 1 146 . 1 . 1 32 32 VAL CB C 13 33.197 0.3 . 1 . . . . . 32 VAL CB . 27997 1 147 . 1 . 1 32 32 VAL CG1 C 13 20.666 0.2 . 1 . . . . . 32 VAL CG1 . 27997 1 148 . 1 . 1 32 32 VAL CG2 C 13 20.208 0.2 . 1 . . . . . 32 VAL CG2 . 27997 1 149 . 1 . 1 32 32 VAL N N 15 120.714 0.2 . 1 . . . . . 32 VAL N . 27997 1 150 . 1 . 1 33 33 VAL H H 1 8.99 0.002 . 1 . . . . . 33 VAL H . 27997 1 151 . 1 . 1 33 33 VAL HG11 H 1 0.775 0.002 . 1 . . . . . 33 VAL HG11 . 27997 1 152 . 1 . 1 33 33 VAL HG12 H 1 0.775 0.002 . 1 . . . . . 33 VAL HG12 . 27997 1 153 . 1 . 1 33 33 VAL HG13 H 1 0.775 0.002 . 1 . . . . . 33 VAL HG13 . 27997 1 154 . 1 . 1 33 33 VAL HG21 H 1 0.881 0.002 . 1 . . . . . 33 VAL HG21 . 27997 1 155 . 1 . 1 33 33 VAL HG22 H 1 0.881 0.002 . 1 . . . . . 33 VAL HG22 . 27997 1 156 . 1 . 1 33 33 VAL HG23 H 1 0.881 0.002 . 1 . . . . . 33 VAL HG23 . 27997 1 157 . 1 . 1 33 33 VAL CA C 13 59.685 0.3 . 1 . . . . . 33 VAL CA . 27997 1 158 . 1 . 1 33 33 VAL CB C 13 35.695 0.3 . 1 . . . . . 33 VAL CB . 27997 1 159 . 1 . 1 33 33 VAL CG1 C 13 20.843 0.2 . 1 . . . . . 33 VAL CG1 . 27997 1 160 . 1 . 1 33 33 VAL CG2 C 13 21.187 0.2 . 1 . . . . . 33 VAL CG2 . 27997 1 161 . 1 . 1 33 33 VAL N N 15 126.165 0.2 . 1 . . . . . 33 VAL N . 27997 1 162 . 1 . 1 34 34 ILE H H 1 9.078 0.002 . 1 . . . . . 34 ILE H . 27997 1 163 . 1 . 1 34 34 ILE HD11 H 1 0.631 0.002 . 1 . . . . . 34 ILE HD11 . 27997 1 164 . 1 . 1 34 34 ILE HD12 H 1 0.631 0.002 . 1 . . . . . 34 ILE HD12 . 27997 1 165 . 1 . 1 34 34 ILE HD13 H 1 0.631 0.002 . 1 . . . . . 34 ILE HD13 . 27997 1 166 . 1 . 1 34 34 ILE CA C 13 58.252 0.3 . 1 . . . . . 34 ILE CA . 27997 1 167 . 1 . 1 34 34 ILE CB C 13 41.146 0.3 . 1 . . . . . 34 ILE CB . 27997 1 168 . 1 . 1 34 34 ILE CD1 C 13 21.078 0.2 . 1 . . . . . 34 ILE CD1 . 27997 1 169 . 1 . 1 34 34 ILE N N 15 125.677 0.2 . 1 . . . . . 34 ILE N . 27997 1 170 . 1 . 1 35 35 THR H H 1 8.871 0.002 . 1 . . . . . 35 THR H . 27997 1 171 . 1 . 1 35 35 THR CA C 13 61.767 0.3 . 1 . . . . . 35 THR CA . 27997 1 172 . 1 . 1 35 35 THR CB C 13 70.435 0.3 . 1 . . . . . 35 THR CB . 27997 1 173 . 1 . 1 35 35 THR N N 15 121.802 0.2 . 1 . . . . . 35 THR N . 27997 1 174 . 1 . 1 36 36 VAL H H 1 8.209 0.002 . 1 . . . . . 36 VAL H . 27997 1 175 . 1 . 1 36 36 VAL HG11 H 1 0.97 0.002 . 1 . . . . . 36 VAL HG11 . 27997 1 176 . 1 . 1 36 36 VAL HG12 H 1 0.97 0.002 . 1 . . . . . 36 VAL HG12 . 27997 1 177 . 1 . 1 36 36 VAL HG13 H 1 0.97 0.002 . 1 . . . . . 36 VAL HG13 . 27997 1 178 . 1 . 1 36 36 VAL HG21 H 1 0.976 0.002 . 1 . . . . . 36 VAL HG21 . 27997 1 179 . 1 . 1 36 36 VAL HG22 H 1 0.976 0.002 . 1 . . . . . 36 VAL HG22 . 27997 1 180 . 1 . 1 36 36 VAL HG23 H 1 0.976 0.002 . 1 . . . . . 36 VAL HG23 . 27997 1 181 . 1 . 1 36 36 VAL CA C 13 61.949 0.3 . 1 . . . . . 36 VAL CA . 27997 1 182 . 1 . 1 36 36 VAL CB C 13 32.341 0.3 . 1 . . . . . 36 VAL CB . 27997 1 183 . 1 . 1 36 36 VAL CG1 C 13 20.755 0.2 . 1 . . . . . 36 VAL CG1 . 27997 1 184 . 1 . 1 36 36 VAL CG2 C 13 21.791 0.2 . 1 . . . . . 36 VAL CG2 . 27997 1 185 . 1 . 1 36 36 VAL N N 15 122.304 0.2 . 1 . . . . . 36 VAL N . 27997 1 186 . 1 . 1 37 37 CYS H H 1 7.95 0.002 . 1 . . . . . 37 CYS H . 27997 1 187 . 1 . 1 37 37 CYS CA C 13 58.793 0.3 . 1 . . . . . 37 CYS CA . 27997 1 188 . 1 . 1 37 37 CYS CB C 13 28.45 0.3 . 1 . . . . . 37 CYS CB . 27997 1 189 . 1 . 1 37 37 CYS N N 15 120.687 0.2 . 1 . . . . . 37 CYS N . 27997 1 190 . 1 . 1 38 38 GLU H H 1 8.69 0.002 . 1 . . . . . 38 GLU H . 27997 1 191 . 1 . 1 38 38 GLU CA C 13 57.225 0.3 . 1 . . . . . 38 GLU CA . 27997 1 192 . 1 . 1 38 38 GLU CB C 13 30.345 0.3 . 1 . . . . . 38 GLU CB . 27997 1 193 . 1 . 1 38 38 GLU N N 15 122.971 0.2 . 1 . . . . . 38 GLU N . 27997 1 194 . 1 . 1 39 39 SER H H 1 8.378 0.002 . 1 . . . . . 39 SER H . 27997 1 195 . 1 . 1 39 39 SER CA C 13 58.82 0.3 . 1 . . . . . 39 SER CA . 27997 1 196 . 1 . 1 39 39 SER CB C 13 64.259 0.3 . 1 . . . . . 39 SER CB . 27997 1 197 . 1 . 1 39 39 SER N N 15 116.856 0.2 . 1 . . . . . 39 SER N . 27997 1 198 . 1 . 1 40 40 ASP H H 1 7.947 0.002 . 1 . . . . . 40 ASP H . 27997 1 199 . 1 . 1 40 40 ASP CA C 13 56.359 0.3 . 1 . . . . . 40 ASP CA . 27997 1 200 . 1 . 1 40 40 ASP CB C 13 42.307 0.3 . 1 . . . . . 40 ASP CB . 27997 1 201 . 1 . 1 40 40 ASP N N 15 127.892 0.2 . 1 . . . . . 40 ASP N . 27997 1 stop_ save_