data_30613 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CS-Rosetta Model of PEA-15 Death Effector Domain ; _BMRB_accession_number 30613 _BMRB_flat_file_name bmr30613.str _Entry_type original _Submission_date 2019-06-03 _Accession_date 2019-06-03 _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 Wei Y. . . 2 'Crespo Flores' S. . . 3 Cabezas A. . . 4 Hassan S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 178 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30614 'CS-Rosetta Model of PEA-15 Death Effector Domain in the Complex with ERK2' stop_ _Original_release_date 2019-07-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; PEA-15 C-Terminal Tail Allosterically Modulates Death-Effector Domain Conformation and Facilitates Protein-Protein Interactions ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Crespo Flores' S. . . 2 Cabezas A. . . 3 Hassan S. . . 4 Wei Y. . . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Astrocytic phosphoprotein PEA-15' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10450.754 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MAEYGTLLQDLTNNITLEDL EQLKSACKEDIPSEKSEEIT TGSAWFSFLESHNKLDKDNL SYIEHIFEISRRPDLLTMVV DYRTRVLKIS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 TYR 5 GLY 6 THR 7 LEU 8 LEU 9 GLN 10 ASP 11 LEU 12 THR 13 ASN 14 ASN 15 ILE 16 THR 17 LEU 18 GLU 19 ASP 20 LEU 21 GLU 22 GLN 23 LEU 24 LYS 25 SER 26 ALA 27 CYS 28 LYS 29 GLU 30 ASP 31 ILE 32 PRO 33 SER 34 GLU 35 LYS 36 SER 37 GLU 38 GLU 39 ILE 40 THR 41 THR 42 GLY 43 SER 44 ALA 45 TRP 46 PHE 47 SER 48 PHE 49 LEU 50 GLU 51 SER 52 HIS 53 ASN 54 LYS 55 LEU 56 ASP 57 LYS 58 ASP 59 ASN 60 LEU 61 SER 62 TYR 63 ILE 64 GLU 65 HIS 66 ILE 67 PHE 68 GLU 69 ILE 70 SER 71 ARG 72 ARG 73 PRO 74 ASP 75 LEU 76 LEU 77 THR 78 MET 79 VAL 80 VAL 81 ASP 82 TYR 83 ARG 84 THR 85 ARG 86 VAL 87 LEU 88 LYS 89 ILE 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens PEA15 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 $entity_1 'recombinant technology' . . . BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM sodium phosphate, 0.1 mM dithiothreitol, 50 uM sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . 'sodium phosphate' 10 mM 'natural abundance' dithiothreitol 0.1 mM 'natural abundance' 'sodium azide' 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.01 pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 1 MET HA H 4.457 . . 2 1 1 MET CA C 57.205 . . 3 1 1 MET CB C 32.139 . . 4 2 2 ALA H H 8.326 . . 5 2 2 ALA HA H 4.199 . . 6 2 2 ALA CA C 54.652 . . 7 2 2 ALA CB C 18.385 . . 8 2 2 ALA N N 124.384 . . 9 3 3 GLU H H 8.411 . . 10 3 3 GLU HA H 4.198 . . 11 3 3 GLU CA C 59.404 . . 12 3 3 GLU CB C 29.556 . . 13 3 3 GLU N N 118.800 . . 14 4 4 TYR H H 8.448 . . 15 4 4 TYR HA H 4.004 . . 16 4 4 TYR CA C 60.632 . . 17 4 4 TYR CB C 38.402 . . 18 4 4 TYR N N 123.838 . . 19 5 5 GLY H H 8.250 . . 20 5 5 GLY HA2 H 3.793 . . 21 5 5 GLY HA3 H 3.413 . . 22 5 5 GLY CA C 47.142 . . 23 5 5 GLY N N 105.816 . . 24 6 6 THR H H 7.868 . . 25 6 6 THR HA H 3.802 . . 26 6 6 THR CA C 66.449 . . 27 6 6 THR CB C 68.391 . . 28 6 6 THR N N 119.523 . . 29 7 7 LEU H H 7.594 . . 30 7 7 LEU HA H 4.239 . . 31 7 7 LEU CA C 58.225 . . 32 7 7 LEU CB C 39.753 . . 33 7 7 LEU N N 123.502 . . 34 8 8 LEU H H 7.654 . . 35 8 8 LEU HA H 3.273 . . 36 8 8 LEU CA C 58.134 . . 37 8 8 LEU CB C 40.136 . . 38 8 8 LEU N N 115.222 . . 39 9 9 GLN H H 7.688 . . 40 9 9 GLN HA H 3.879 . . 41 9 9 GLN CA C 58.776 . . 42 9 9 GLN CB C 28.928 . . 43 9 9 GLN N N 120.743 . . 44 10 10 ASP H H 8.656 . . 45 10 10 ASP HA H 4.333 . . 46 10 10 ASP CA C 57.677 . . 47 10 10 ASP CB C 39.937 . . 48 10 10 ASP N N 122.554 . . 49 11 11 LEU H H 8.805 . . 50 11 11 LEU HA H 3.886 . . 51 11 11 LEU CA C 58.485 . . 52 11 11 LEU CB C 43.253 . . 53 11 11 LEU N N 119.408 . . 54 12 12 THR H H 8.305 . . 55 12 12 THR HA H 3.875 . . 56 12 12 THR CA C 67.829 . . 57 12 12 THR CB C 68.521 . . 58 12 12 THR N N 113.945 . . 59 13 13 ASN H H 8.180 . . 60 13 13 ASN HA H 4.590 . . 61 13 13 ASN CA C 54.650 . . 62 13 13 ASN CB C 38.263 . . 63 13 13 ASN N N 119.138 . . 64 14 14 ASN H H 7.778 . . 65 14 14 ASN HA H 4.826 . . 66 14 14 ASN CA C 53.358 . . 67 14 14 ASN CB C 41.458 . . 68 14 14 ASN N N 117.905 . . 69 15 15 ILE H H 7.234 . . 70 15 15 ILE HA H 4.711 . . 71 15 15 ILE CA C 60.877 . . 72 15 15 ILE CB C 41.344 . . 73 15 15 ILE N N 120.690 . . 74 16 16 THR H H 9.188 . . 75 16 16 THR HA H 4.536 . . 76 16 16 THR CA C 60.804 . . 77 16 16 THR CB C 71.263 . . 78 16 16 THR N N 120.066 . . 79 17 17 LEU H H 8.662 . . 80 17 17 LEU HA H 3.996 . . 81 17 17 LEU CA C 58.693 . . 82 17 17 LEU CB C 41.327 . . 83 17 17 LEU N N 121.043 . . 84 18 18 GLU H H 8.374 . . 85 18 18 GLU HA H 3.947 . . 86 18 18 GLU CA C 59.986 . . 87 18 18 GLU CB C 29.148 . . 88 18 18 GLU N N 118.968 . . 89 19 19 ASP H H 7.857 . . 90 19 19 ASP HA H 4.143 . . 91 19 19 ASP CA C 56.591 . . 92 19 19 ASP CB C 41.312 . . 93 19 19 ASP N N 121.542 . . 94 20 20 LEU H H 8.412 . . 95 20 20 LEU HA H 3.417 . . 96 20 20 LEU CA C 56.914 . . 97 20 20 LEU CB C 41.102 . . 98 20 20 LEU N N 120.904 . . 99 21 21 GLU H H 7.462 . . 100 21 21 GLU HA H 3.798 . . 101 21 21 GLU CA C 59.271 . . 102 21 21 GLU CB C 28.917 . . 103 21 21 GLU N N 117.187 . . 104 22 22 GLN H H 7.135 . . 105 22 22 GLN HA H 4.019 . . 106 22 22 GLN CA C 58.587 . . 107 22 22 GLN CB C 28.235 . . 108 22 22 GLN N N 118.617 . . 109 23 23 LEU H H 7.833 . . 110 23 23 LEU HA H 3.705 . . 111 23 23 LEU CA C 57.785 . . 112 23 23 LEU CB C 39.620 . . 113 23 23 LEU N N 121.325 . . 114 24 24 LYS H H 8.307 . . 115 24 24 LYS HA H 3.650 . . 116 24 24 LYS CA C 60.545 . . 117 24 24 LYS CB C 31.812 . . 118 24 24 LYS N N 116.045 . . 119 25 25 SER H H 7.781 . . 120 25 25 SER HA H 4.111 . . 121 25 25 SER CA C 61.557 . . 122 25 25 SER CB C 62.565 . . 123 25 25 SER N N 116.071 . . 124 26 26 ALA H H 7.735 . . 125 26 26 ALA HA H 4.175 . . 126 26 26 ALA CA C 54.249 . . 127 26 26 ALA CB C 18.713 . . 128 26 26 ALA N N 123.448 . . 129 27 27 CYS H H 7.390 . . 130 27 27 CYS HA H 4.631 . . 131 27 27 CYS CA C 59.381 . . 132 27 27 CYS CB C 28.634 . . 133 27 27 CYS N N 113.480 . . 134 28 28 LYS H H 7.634 . . 135 28 28 LYS HA H 3.945 . . 136 28 28 LYS CA C 58.420 . . 137 28 28 LYS CB C 31.547 . . 138 28 28 LYS N N 118.354 . . 139 29 29 GLU H H 8.552 . . 140 29 29 GLU HA H 4.157 . . 141 29 29 GLU CA C 58.240 . . 142 29 29 GLU CB C 28.864 . . 143 29 29 GLU N N 118.875 . . 144 30 30 ASP H H 7.962 . . 145 30 30 ASP HA H 4.588 . . 146 30 30 ASP CA C 55.883 . . 147 30 30 ASP CB C 41.527 . . 148 30 30 ASP N N 117.610 . . 149 31 31 ILE H H 7.317 . . 150 31 31 ILE HA H 4.367 . . 151 31 31 ILE CA C 58.033 . . 152 31 31 ILE CB C 38.769 . . 153 31 31 ILE N N 116.930 . . 154 32 32 PRO HA H 4.461 . . 155 32 32 PRO CA C 62.845 . . 156 32 32 PRO CB C 32.514 . . 157 33 33 SER H H 8.778 . . 158 33 33 SER HA H 4.141 . . 159 33 33 SER CA C 61.125 . . 160 33 33 SER CB C 63.000 . . 161 33 33 SER N N 119.808 . . 162 34 34 GLU H H 9.336 . . 163 34 34 GLU HA H 4.205 . . 164 34 34 GLU CA C 58.700 . . 165 34 34 GLU CB C 28.712 . . 166 34 34 GLU N N 120.906 . . 167 35 35 LYS H H 7.659 . . 168 35 35 LYS HA H 4.347 . . 169 35 35 LYS CA C 55.460 . . 170 35 35 LYS CB C 32.257 . . 171 35 35 LYS N N 117.698 . . 172 36 36 SER H H 7.732 . . 173 36 36 SER HA H 3.652 . . 174 36 36 SER CA C 61.450 . . 175 36 36 SER CB C 62.820 . . 176 36 36 SER N N 114.472 . . 177 37 37 GLU H H 8.187 . . 178 37 37 GLU HA H 3.970 . . 179 37 37 GLU CA C 58.113 . . 180 37 37 GLU CB C 29.544 . . 181 37 37 GLU N N 118.258 . . 182 38 38 GLU H H 7.472 . . 183 38 38 GLU HA H 4.196 . . 184 38 38 GLU CA C 56.494 . . 185 38 38 GLU CB C 30.102 . . 186 38 38 GLU N N 115.652 . . 187 39 39 ILE H H 7.504 . . 188 39 39 ILE HA H 3.985 . . 189 39 39 ILE CA C 60.919 . . 190 39 39 ILE CB C 37.404 . . 191 39 39 ILE N N 121.367 . . 192 40 40 THR H H 8.173 . . 193 40 40 THR HA H 4.459 . . 194 40 40 THR CA C 61.169 . . 195 40 40 THR CB C 69.913 . . 196 40 40 THR N N 115.102 . . 197 41 41 THR H H 7.104 . . 198 41 41 THR HA H 4.602 . . 199 41 41 THR CA C 59.116 . . 200 41 41 THR CB C 73.442 . . 201 41 41 THR N N 108.664 . . 202 42 42 GLY H H 9.196 . . 203 42 42 GLY HA2 H 3.931 . . 204 42 42 GLY HA3 H 3.617 . . 205 42 42 GLY CA C 47.511 . . 206 42 42 GLY N N 109.200 . . 207 43 43 SER H H 8.208 . . 208 43 43 SER HA H 4.360 . . 209 43 43 SER CA C 61.523 . . 210 43 43 SER CB C 62.448 . . 211 43 43 SER N N 114.564 . . 212 44 44 ALA H H 7.964 . . 213 44 44 ALA HA H 4.281 . . 214 44 44 ALA CA C 54.526 . . 215 44 44 ALA CB C 19.333 . . 216 44 44 ALA N N 123.757 . . 217 45 45 TRP H H 8.001 . . 218 45 45 TRP HA H 4.228 . . 219 45 45 TRP CA C 61.630 . . 220 45 45 TRP CB C 27.524 . . 221 45 45 TRP N N 122.904 . . 222 46 46 PHE H H 8.250 . . 223 46 46 PHE HA H 3.886 . . 224 46 46 PHE CA C 61.692 . . 225 46 46 PHE CB C 37.845 . . 226 46 46 PHE N N 116.699 . . 227 47 47 SER H H 8.331 . . 228 47 47 SER HA H 4.419 . . 229 47 47 SER CA C 61.723 . . 230 47 47 SER CB C 62.769 . . 231 47 47 SER N N 113.740 . . 232 48 48 PHE H H 8.175 . . 233 48 48 PHE HA H 4.252 . . 234 48 48 PHE CA C 61.787 . . 235 48 48 PHE CB C 38.931 . . 236 48 48 PHE N N 124.310 . . 237 49 49 LEU H H 8.212 . . 238 49 49 LEU HA H 3.522 . . 239 49 49 LEU CA C 58.233 . . 240 49 49 LEU CB C 41.525 . . 241 49 49 LEU N N 120.565 . . 242 50 50 GLU H H 8.702 . . 243 50 50 GLU HA H 4.576 . . 244 50 50 GLU CA C 59.176 . . 245 50 50 GLU CB C 30.624 . . 246 50 50 GLU N N 120.639 . . 247 51 51 SER H H 8.272 . . 248 51 51 SER HA H 4.178 . . 249 51 51 SER CA C 60.575 . . 250 51 51 SER CB C 62.881 . . 251 51 51 SER N N 116.044 . . 252 52 52 HIS H H 7.217 . . 253 52 52 HIS HA H 4.404 . . 254 52 52 HIS CA C 56.417 . . 255 52 52 HIS CB C 28.420 . . 256 52 52 HIS N N 118.134 . . 257 53 53 ASN H H 7.893 . . 258 53 53 ASN HA H 4.510 . . 259 53 53 ASN CA C 54.805 . . 260 53 53 ASN CB C 36.763 . . 261 53 53 ASN N N 113.597 . . 262 54 54 LYS H H 8.082 . . 263 54 54 LYS HA H 4.235 . . 264 54 54 LYS CA C 54.263 . . 265 54 54 LYS CB C 33.545 . . 266 54 54 LYS N N 113.123 . . 267 55 55 LEU H H 6.882 . . 268 55 55 LEU HA H 4.655 . . 269 55 55 LEU CA C 55.267 . . 270 55 55 LEU CB C 46.377 . . 271 55 55 LEU N N 120.215 . . 272 56 56 ASP H H 8.078 . . 273 56 56 ASP HA H 4.392 . . 274 56 56 ASP CA C 53.666 . . 275 56 56 ASP CB C 42.315 . . 276 56 56 ASP N N 120.831 . . 277 57 57 LYS H H 7.958 . . 278 57 57 LYS HA H 3.365 . . 279 57 57 LYS CA C 58.652 . . 280 57 57 LYS CB C 31.318 . . 281 57 57 LYS N N 115.203 . . 282 58 58 ASP H H 8.336 . . 283 58 58 ASP HA H 4.957 . . 284 58 58 ASP CA C 54.283 . . 285 58 58 ASP CB C 43.059 . . 286 58 58 ASP N N 118.074 . . 287 59 59 ASN H H 7.850 . . 288 59 59 ASN HA H 4.960 . . 289 59 59 ASN CA C 52.729 . . 290 59 59 ASN CB C 38.877 . . 291 59 59 ASN N N 119.835 . . 292 60 60 LEU H H 8.995 . . 293 60 60 LEU HA H 4.560 . . 294 60 60 LEU CA C 54.248 . . 295 60 60 LEU CB C 42.190 . . 296 60 60 LEU N N 125.541 . . 297 61 61 SER H H 7.880 . . 298 61 61 SER HA H 4.159 . . 299 61 61 SER CA C 62.002 . . 300 61 61 SER CB C 62.987 . . 301 61 61 SER N N 114.344 . . 302 62 62 TYR H H 8.765 . . 303 62 62 TYR HA H 4.299 . . 304 62 62 TYR CA C 62.205 . . 305 62 62 TYR CB C 38.925 . . 306 62 62 TYR N N 125.087 . . 307 63 63 ILE H H 7.631 . . 308 63 63 ILE HA H 3.642 . . 309 63 63 ILE CA C 65.118 . . 310 63 63 ILE CB C 37.383 . . 311 63 63 ILE N N 111.338 . . 312 64 64 GLU H H 7.987 . . 313 64 64 GLU HA H 3.725 . . 314 64 64 GLU CA C 60.895 . . 315 64 64 GLU CB C 30.238 . . 316 64 64 GLU N N 121.049 . . 317 65 65 HIS H H 7.513 . . 318 65 65 HIS HA H 4.438 . . 319 65 65 HIS CA C 59.022 . . 320 65 65 HIS CB C 28.587 . . 321 65 65 HIS N N 117.657 . . 322 66 66 ILE H H 7.924 . . 323 66 66 ILE HA H 3.427 . . 324 66 66 ILE CA C 61.738 . . 325 66 66 ILE CB C 35.086 . . 326 66 66 ILE N N 118.281 . . 327 67 67 PHE H H 8.737 . . 328 67 67 PHE HA H 4.466 . . 329 67 67 PHE CA C 57.682 . . 330 67 67 PHE CB C 36.678 . . 331 67 67 PHE N N 121.084 . . 332 68 68 GLU H H 8.228 . . 333 68 68 GLU HA H 4.086 . . 334 68 68 GLU CA C 60.100 . . 335 68 68 GLU CB C 29.735 . . 336 68 68 GLU N N 120.739 . . 337 69 69 ILE H H 8.393 . . 338 69 69 ILE HA H 4.040 . . 339 69 69 ILE CA C 64.231 . . 340 69 69 ILE CB C 37.627 . . 341 69 69 ILE N N 117.535 . . 342 70 70 SER H H 7.857 . . 343 70 70 SER HA H 4.419 . . 344 70 70 SER CA C 58.502 . . 345 70 70 SER CB C 63.029 . . 346 70 70 SER N N 115.058 . . 347 71 71 ARG H H 7.753 . . 348 71 71 ARG HA H 3.902 . . 349 71 71 ARG CA C 56.452 . . 350 71 71 ARG CB C 26.350 . . 351 71 71 ARG N N 115.621 . . 352 72 72 ARG H H 8.006 . . 353 72 72 ARG HA H 5.074 . . 354 72 72 ARG CA C 49.613 . . 355 72 72 ARG CB C 28.562 . . 356 72 72 ARG N N 115.226 . . 357 73 73 PRO HA H 4.337 . . 358 73 73 PRO CA C 64.698 . . 359 73 73 PRO CB C 31.329 . . 360 74 74 ASP H H 9.152 . . 361 74 74 ASP HA H 4.180 . . 362 74 74 ASP CA C 55.990 . . 363 74 74 ASP CB C 38.035 . . 364 74 74 ASP N N 118.600 . . 365 75 75 LEU H H 7.044 . . 366 75 75 LEU HA H 3.907 . . 367 75 75 LEU CA C 56.362 . . 368 75 75 LEU CB C 38.639 . . 369 75 75 LEU N N 120.762 . . 370 76 76 LEU H H 7.850 . . 371 76 76 LEU HA H 4.118 . . 372 76 76 LEU CA C 58.853 . . 373 76 76 LEU CB C 42.606 . . 374 76 76 LEU N N 118.917 . . 375 77 77 THR H H 8.287 . . 376 77 77 THR HA H 3.830 . . 377 77 77 THR CA C 66.882 . . 378 77 77 THR CB C 68.991 . . 379 77 77 THR N N 114.574 . . 380 78 78 MET H H 7.032 . . 381 78 78 MET HA H 4.155 . . 382 78 78 MET CA C 59.838 . . 383 78 78 MET CB C 32.697 . . 384 78 78 MET N N 118.873 . . 385 79 79 VAL H H 7.633 . . 386 79 79 VAL HA H 3.721 . . 387 79 79 VAL CA C 66.981 . . 388 79 79 VAL CB C 32.032 . . 389 79 79 VAL N N 120.046 . . 390 80 80 VAL H H 8.601 . . 391 80 80 VAL HA H 3.541 . . 392 80 80 VAL CA C 67.105 . . 393 80 80 VAL CB C 31.847 . . 394 80 80 VAL N N 121.510 . . 395 81 81 ASP H H 8.677 . . 396 81 81 ASP HA H 4.353 . . 397 81 81 ASP CA C 57.676 . . 398 81 81 ASP CB C 40.571 . . 399 81 81 ASP N N 121.760 . . 400 82 82 TYR H H 7.608 . . 401 82 82 TYR HA H 4.187 . . 402 82 82 TYR CA C 61.503 . . 403 82 82 TYR CB C 38.623 . . 404 82 82 TYR N N 121.025 . . 405 83 83 ARG H H 8.596 . . 406 83 83 ARG HA H 3.671 . . 407 83 83 ARG CA C 59.877 . . 408 83 83 ARG CB C 30.378 . . 409 83 83 ARG N N 119.379 . . 410 84 84 THR H H 8.305 . . 411 84 84 THR HA H 3.946 . . 412 84 84 THR CA C 65.316 . . 413 84 84 THR CB C 69.273 . . 414 84 84 THR N N 113.330 . . 415 85 85 ARG H H 7.949 . . 416 85 85 ARG HA H 4.057 . . 417 85 85 ARG CA C 58.905 . . 418 85 85 ARG CB C 30.805 . . 419 85 85 ARG N N 121.457 . . 420 86 86 VAL H H 7.962 . . 421 86 86 VAL HA H 3.797 . . 422 86 86 VAL CA C 64.264 . . 423 86 86 VAL CB C 31.707 . . 424 86 86 VAL N N 117.232 . . 425 87 87 LEU H H 7.463 . . 426 87 87 LEU HA H 4.158 . . 427 87 87 LEU CA C 56.056 . . 428 87 87 LEU CB C 41.733 . . 429 87 87 LEU N N 120.870 . . 430 88 88 LYS H H 7.602 . . 431 88 88 LYS HA H 4.168 . . 432 88 88 LYS CA C 56.689 . . 433 88 88 LYS CB C 32.122 . . 434 88 88 LYS N N 118.925 . . 435 89 89 ILE H H 7.882 . . 436 89 89 ILE HA H 4.049 . . 437 89 89 ILE CA C 61.867 . . 438 89 89 ILE CB C 38.660 . . 439 89 89 ILE N N 120.845 . . 440 90 90 SER H H 8.288 . . 441 90 90 SER HA H 4.417 . . 442 90 90 SER CA C 58.575 . . 443 90 90 SER CB C 63.895 . . 444 90 90 SER N N 119.210 . . stop_ save_