data_27997 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348 ; _BMRB_accession_number 27997 _BMRB_flat_file_name bmr27997.str _Entry_type original _Submission_date 2019-08-12 _Accession_date 2019-08-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peti Wolfgang . . 2 Li Yang . . 3 Page Rebecca . . 4 Sheftic Sarah . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 51 "13C chemical shifts" 83 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-24 update BMRB 'update entry citation' 2020-07-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27994 'RCAN1 residues 89-197' 27995 'phosphorylated RCAN1 residues 89-197' 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' stop_ _Original_release_date 2019-08-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32936779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yang . . 2 Sheftic Sarah R. . 3 Grigoriu Simina . . 4 Schwieters Charles D. . 5 Page Rebecca . . 6 Peti Wolfgang . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science Advances' _Journal_volume 6 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3681 _Page_last 3681 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RCAN1 $RCAN1_residues_128-164 'Calcineurin subunit A' $Calcineurin_catalytic_subunit_A_residues_27-348 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RCAN1_residues_128-164 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RCAN1_residues_128-164 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GHMNYDLLYAISKLGPGEKY ELHAATDTTPSVVITVCESD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 ASN 5 TYR 6 ASP 7 LEU 8 LEU 9 TYR 10 ALA 11 ILE 12 SER 13 LYS 14 LEU 15 GLY 16 PRO 17 GLY 18 GLU 19 LYS 20 TYR 21 GLU 22 LEU 23 HIS 24 ALA 25 ALA 26 THR 27 ASP 28 THR 29 THR 30 PRO 31 SER 32 VAL 33 VAL 34 ILE 35 THR 36 VAL 37 CYS 38 GLU 39 SER 40 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P53805-2 RCAN1 . . . . . stop_ save_ save_Calcineurin_catalytic_subunit_A_residues_27-348 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calcineurin_catalytic_subunit_A_residues_27-348 _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 327 _Mol_residue_sequence ; GHMHRLTAKEVFDNDGKPRV DILKAHLMKEGRLEESVALR IITEGASILRQEKNLLDIDA PVTVCGDIHGQFFDLMKLFE VGGSPANTRYLFLGDYVDRG YFSIECVLYLWALKILYPKT LFLLRGNHECRHLTEYFTFK QECKIKYSERVYDACMDAFD CLPLAALMNQQFLCVHGGLS PEINTLDDIRKLDRFKEPPA YGPMCDILWSDPLEDFGNEK TQEHFTHNTVRGCSYFYSYP AVCEFLQHNNLLSILRAHEA QDAGYRMYRKSQTTGFPSLI TIFSAPNYLDVYNNKAAVLK YENNVMNIRQFNCSPHPYWL PNFMDDD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 HIS 5 ARG 6 LEU 7 THR 8 ALA 9 LYS 10 GLU 11 VAL 12 PHE 13 ASP 14 ASN 15 ASP 16 GLY 17 LYS 18 PRO 19 ARG 20 VAL 21 ASP 22 ILE 23 LEU 24 LYS 25 ALA 26 HIS 27 LEU 28 MET 29 LYS 30 GLU 31 GLY 32 ARG 33 LEU 34 GLU 35 GLU 36 SER 37 VAL 38 ALA 39 LEU 40 ARG 41 ILE 42 ILE 43 THR 44 GLU 45 GLY 46 ALA 47 SER 48 ILE 49 LEU 50 ARG 51 GLN 52 GLU 53 LYS 54 ASN 55 LEU 56 LEU 57 ASP 58 ILE 59 ASP 60 ALA 61 PRO 62 VAL 63 THR 64 VAL 65 CYS 66 GLY 67 ASP 68 ILE 69 HIS 70 GLY 71 GLN 72 PHE 73 PHE 74 ASP 75 LEU 76 MET 77 LYS 78 LEU 79 PHE 80 GLU 81 VAL 82 GLY 83 GLY 84 SER 85 PRO 86 ALA 87 ASN 88 THR 89 ARG 90 TYR 91 LEU 92 PHE 93 LEU 94 GLY 95 ASP 96 TYR 97 VAL 98 ASP 99 ARG 100 GLY 101 TYR 102 PHE 103 SER 104 ILE 105 GLU 106 CYS 107 VAL 108 LEU 109 TYR 110 LEU 111 TRP 112 ALA 113 LEU 114 LYS 115 ILE 116 LEU 117 TYR 118 PRO 119 LYS 120 THR 121 LEU 122 PHE 123 LEU 124 LEU 125 ARG 126 GLY 127 ASN 128 HIS 129 GLU 130 CYS 131 ARG 132 HIS 133 LEU 134 THR 135 GLU 136 TYR 137 PHE 138 THR 139 PHE 140 LYS 141 GLN 142 GLU 143 CYS 144 LYS 145 ILE 146 LYS 147 TYR 148 SER 149 GLU 150 ARG 151 VAL 152 TYR 153 ASP 154 ALA 155 CYS 156 MET 157 ASP 158 ALA 159 PHE 160 ASP 161 CYS 162 LEU 163 PRO 164 LEU 165 ALA 166 ALA 167 LEU 168 MET 169 ASN 170 GLN 171 GLN 172 PHE 173 LEU 174 CYS 175 VAL 176 HIS 177 GLY 178 GLY 179 LEU 180 SER 181 PRO 182 GLU 183 ILE 184 ASN 185 THR 186 LEU 187 ASP 188 ASP 189 ILE 190 ARG 191 LYS 192 LEU 193 ASP 194 ARG 195 PHE 196 LYS 197 GLU 198 PRO 199 PRO 200 ALA 201 TYR 202 GLY 203 PRO 204 MET 205 CYS 206 ASP 207 ILE 208 LEU 209 TRP 210 SER 211 ASP 212 PRO 213 LEU 214 GLU 215 ASP 216 PHE 217 GLY 218 ASN 219 GLU 220 LYS 221 THR 222 GLN 223 GLU 224 HIS 225 PHE 226 THR 227 HIS 228 ASN 229 THR 230 VAL 231 ARG 232 GLY 233 CYS 234 SER 235 TYR 236 PHE 237 TYR 238 SER 239 TYR 240 PRO 241 ALA 242 VAL 243 CYS 244 GLU 245 PHE 246 LEU 247 GLN 248 HIS 249 ASN 250 ASN 251 LEU 252 LEU 253 SER 254 ILE 255 LEU 256 ARG 257 ALA 258 HIS 259 GLU 260 ALA 261 GLN 262 ASP 263 ALA 264 GLY 265 TYR 266 ARG 267 MET 268 TYR 269 ARG 270 LYS 271 SER 272 GLN 273 THR 274 THR 275 GLY 276 PHE 277 PRO 278 SER 279 LEU 280 ILE 281 THR 282 ILE 283 PHE 284 SER 285 ALA 286 PRO 287 ASN 288 TYR 289 LEU 290 ASP 291 VAL 292 TYR 293 ASN 294 ASN 295 LYS 296 ALA 297 ALA 298 VAL 299 LEU 300 LYS 301 TYR 302 GLU 303 ASN 304 ASN 305 VAL 306 MET 307 ASN 308 ILE 309 ARG 310 GLN 311 PHE 312 ASN 313 CYS 314 SER 315 PRO 316 HIS 317 PRO 318 TYR 319 TRP 320 LEU 321 PRO 322 ASN 323 PHE 324 MET 325 ASP 326 ASP 327 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q08209 . . . . . . UNP P53805-2 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RCAN1_residues_128-164 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $RCAN1_residues_128-164 'recombinant technology' . Escherichia coli . pTHMT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RCAN1_residues_128-164 0.35 mM '[U-13C; U-15N; U-2H]' $Calcineurin_catalytic_subunit_A_residues_27-348 0.35 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _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. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RCAN1_residues_128-164 0.4 mM '[ILV-13CH3; U-99% 2H; U-99% 15N]' $Calcineurin_catalytic_subunit_A_residues_27-348 0.4 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_cara _Saveframe_category software _Name cara _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ccpnmr _Saveframe_category software _Name ccpnmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details 'equipped with a 5 mm H&F-C/N-D TCI Cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equipped with a 5 mm TCI Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RCAN1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 4 ASN H H 8.294 0.002 1 2 4 4 ASN CA C 53.385 0.3 1 3 4 4 ASN CB C 38.396 0.3 1 4 4 4 ASN N N 120.716 0.2 1 5 5 5 TYR H H 8.113 0.002 1 6 5 5 TYR CA C 59.928 0.3 1 7 5 5 TYR CB C 38.516 0.3 1 8 5 5 TYR N N 121.927 0.2 1 9 6 6 ASP H H 8.123 0.002 1 10 6 6 ASP CA C 56.089 0.3 1 11 6 6 ASP CB C 40.84 0.3 1 12 6 6 ASP N N 120.594 0.2 1 13 7 7 LEU H H 7.72 0.002 1 14 7 7 LEU HD1 H 0.91 0.002 1 15 7 7 LEU HD2 H 0.951 0.002 1 16 7 7 LEU CA C 56.846 0.3 1 17 7 7 LEU CB C 41.083 0.3 1 18 7 7 LEU CD1 C 24.466 0.2 1 19 7 7 LEU CD2 C 23.415 0.2 1 20 7 7 LEU N N 122.839 0.2 1 21 8 8 LEU H H 7.682 0.002 1 22 8 8 LEU HD1 H 0.778 0.002 1 23 8 8 LEU HD2 H 0.82 0.002 1 24 8 8 LEU CA C 57.306 0.3 1 25 8 8 LEU CB C 41.073 0.3 1 26 8 8 LEU CD1 C 23.335 0.2 1 27 8 8 LEU CD2 C 24.636 0.2 1 28 8 8 LEU N N 119.449 0.2 1 29 9 9 TYR H H 7.979 0.002 1 30 9 9 TYR CA C 59.955 0.3 1 31 9 9 TYR CB C 38.137 0.3 1 32 9 9 TYR N N 120.036 0.2 1 33 10 10 ALA H H 7.705 0.002 1 34 10 10 ALA CA C 54.521 0.3 1 35 10 10 ALA CB C 18.277 0.3 1 36 10 10 ALA N N 122.837 0.2 1 37 11 11 ILE H H 7.824 0.002 1 38 11 11 ILE HD1 H 0.713 0.002 1 39 11 11 ILE CA C 63.389 0.3 1 40 11 11 ILE CD1 C 20.275 0.2 1 41 11 11 ILE N N 117.138 0.2 1 42 12 12 SER H H 7.734 0.002 1 43 12 12 SER CA C 60.469 0.3 1 44 12 12 SER CB C 63.022 0.3 1 45 12 12 SER N N 117.134 0.2 1 46 13 13 LYS H H 7.245 0.002 1 47 13 13 LYS CA C 55.9 0.3 1 48 13 13 LYS CB C 32.675 0.3 1 49 13 13 LYS N N 120.024 0.2 1 50 14 14 LEU H H 7.344 0.002 1 51 14 14 LEU HD1 H 0.777 0.002 1 52 14 14 LEU HD2 H 0.815 0.002 1 53 14 14 LEU CA C 55.575 0.3 1 54 14 14 LEU CB C 42.491 0.3 1 55 14 14 LEU CD1 C 22.892 0.2 1 56 14 14 LEU CD2 C 25.929 0.2 1 57 14 14 LEU N N 122.001 0.2 1 58 15 15 GLY H H 8.55 0.002 1 59 15 15 GLY CA C 44.192 0.3 1 60 15 15 GLY N N 111.297 0.2 1 61 17 17 GLY H H 8.026 0.002 1 62 17 17 GLY CA C 45.896 0.3 1 63 17 17 GLY N N 112.039 0.2 1 64 18 18 GLU H H 7.664 0.002 1 65 18 18 GLU CA C 57.143 0.3 1 66 18 18 GLU CB C 30.812 0.3 1 67 18 18 GLU N N 120.88 0.2 1 68 19 19 LYS H H 7.975 0.002 1 69 19 19 LYS CA C 54.953 0.3 1 70 19 19 LYS CB C 35.276 0.3 1 71 19 19 LYS N N 118.567 0.2 1 72 20 20 TYR H H 8.674 0.002 1 73 20 20 TYR CA C 57.441 0.3 1 74 20 20 TYR CB C 42.246 0.3 1 75 20 20 TYR N N 122.071 0.2 1 76 21 21 GLU H H 8.332 0.002 1 77 21 21 GLU CA C 57.387 0.3 1 78 21 21 GLU CB C 30.538 0.3 1 79 21 21 GLU N N 128.263 0.2 1 80 22 22 LEU H H 7.684 0.002 1 81 22 22 LEU HD1 H 0.83 0.002 1 82 22 22 LEU HD2 H 0.889 0.002 1 83 22 22 LEU CA C 57.279 0.3 1 84 22 22 LEU CB C 41.073 0.3 1 85 22 22 LEU CD1 C 25.939 0.2 1 86 22 22 LEU CD2 C 24.342 0.2 1 87 22 22 LEU N N 119.75 0.2 1 88 23 23 HIS H H 7.736 0.002 1 89 23 23 HIS CA C 56.711 0.3 1 90 23 23 HIS CB C 33.686 0.3 1 91 23 23 HIS N N 118.033 0.2 1 92 24 24 ALA H H 8.022 0.002 1 93 24 24 ALA CA C 52.277 0.3 1 94 24 24 ALA CB C 19.194 0.3 1 95 24 24 ALA N N 130.17 0.2 1 96 25 25 ALA H H 8.761 0.002 1 97 25 25 ALA CA C 53.142 0.3 1 98 25 25 ALA CB C 19.683 0.3 1 99 25 25 ALA N N 124.126 0.2 1 100 26 26 THR H H 8.243 0.002 1 101 26 26 THR CA C 61.145 0.3 1 102 26 26 THR CB C 71.536 0.3 1 103 26 26 THR N N 111.199 0.2 1 104 27 27 ASP H H 8.612 0.002 1 105 27 27 ASP CA C 57.441 0.3 1 106 27 27 ASP CB C 40.473 0.3 1 107 27 27 ASP N N 117.553 0.2 1 108 28 28 THR H H 7.703 0.002 1 109 28 28 THR CA C 61.524 0.3 1 110 28 28 THR CB C 70.557 0.3 1 111 28 28 THR N N 104.578 0.2 1 112 29 29 THR H H 7.135 0.002 1 113 29 29 THR CA C 58.441 0.3 1 114 29 29 THR CB C 70.261 0.3 1 115 29 29 THR N N 112.881 0.2 1 116 31 31 SER H H 7.927 0.002 1 117 31 31 SER CA C 57.495 0.3 1 118 31 31 SER CB C 64.81 0.3 1 119 31 31 SER N N 113.857 0.2 1 120 32 32 VAL H H 9.007 0.002 1 121 32 32 VAL HG1 H 0.81 0.002 1 122 32 32 VAL HG2 H 0.942 0.002 1 123 32 32 VAL CA C 61.929 0.3 1 124 32 32 VAL CB C 33.197 0.3 1 125 32 32 VAL CG1 C 20.666 0.2 1 126 32 32 VAL CG2 C 20.208 0.2 1 127 32 32 VAL N N 120.714 0.2 1 128 33 33 VAL H H 8.99 0.002 1 129 33 33 VAL HG1 H 0.775 0.002 1 130 33 33 VAL HG2 H 0.881 0.002 1 131 33 33 VAL CA C 59.685 0.3 1 132 33 33 VAL CB C 35.695 0.3 1 133 33 33 VAL CG1 C 20.843 0.2 1 134 33 33 VAL CG2 C 21.187 0.2 1 135 33 33 VAL N N 126.165 0.2 1 136 34 34 ILE H H 9.078 0.002 1 137 34 34 ILE HD1 H 0.631 0.002 1 138 34 34 ILE CA C 58.252 0.3 1 139 34 34 ILE CB C 41.146 0.3 1 140 34 34 ILE CD1 C 21.078 0.2 1 141 34 34 ILE N N 125.677 0.2 1 142 35 35 THR H H 8.871 0.002 1 143 35 35 THR CA C 61.767 0.3 1 144 35 35 THR CB C 70.435 0.3 1 145 35 35 THR N N 121.802 0.2 1 146 36 36 VAL H H 8.209 0.002 1 147 36 36 VAL HG1 H 0.97 0.002 1 148 36 36 VAL HG2 H 0.976 0.002 1 149 36 36 VAL CA C 61.949 0.3 1 150 36 36 VAL CB C 32.341 0.3 1 151 36 36 VAL CG1 C 20.755 0.2 1 152 36 36 VAL CG2 C 21.791 0.2 1 153 36 36 VAL N N 122.304 0.2 1 154 37 37 CYS H H 7.95 0.002 1 155 37 37 CYS CA C 58.793 0.3 1 156 37 37 CYS CB C 28.45 0.3 1 157 37 37 CYS N N 120.687 0.2 1 158 38 38 GLU H H 8.69 0.002 1 159 38 38 GLU CA C 57.225 0.3 1 160 38 38 GLU CB C 30.345 0.3 1 161 38 38 GLU N N 122.971 0.2 1 162 39 39 SER H H 8.378 0.002 1 163 39 39 SER CA C 58.82 0.3 1 164 39 39 SER CB C 64.259 0.3 1 165 39 39 SER N N 116.856 0.2 1 166 40 40 ASP H H 7.947 0.002 1 167 40 40 ASP CA C 56.359 0.3 1 168 40 40 ASP CB C 42.307 0.3 1 169 40 40 ASP N N 127.892 0.2 1 stop_ save_