data_30614 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CS-Rosetta Model of PEA-15 Death Effector Domain in the Complex with ERK2 ; _BMRB_accession_number 30614 _BMRB_flat_file_name bmr30614.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" 115 "13C chemical shifts" 235 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30613 'CS-Rosetta Model of PEA-15 Death Effector Domain' 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 0353 _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 15061.084 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; MAEYGTLLQDLTNNITLEDL EQLKSACKEDIPSEKSEEIT TGSAWFSFLESHNKLDKDNL SYIEHIFEISRRPDLLTMVV DYRTRVLKISEEDELDTKLT RIPSAKKYKDIIRQPSEEEI IKLAPPPKKA ; 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 91 GLU 92 GLU 93 ASP 94 GLU 95 LEU 96 ASP 97 THR 98 LYS 99 LEU 100 THR 101 ARG 102 ILE 103 PRO 104 SER 105 ALA 106 LYS 107 LYS 108 TYR 109 LYS 110 ASP 111 ILE 112 ILE 113 ARG 114 GLN 115 PRO 116 SER 117 GLU 118 GLU 119 GLU 120 ILE 121 ILE 122 LYS 123 LEU 124 ALA 125 PRO 126 PRO 127 PRO 128 LYS 129 LYS 130 ALA 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, 150 mM sodium chloride, 0.1 mM DTT, 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' 'sodium chloride' 150 mM 'natural abundance' DTT 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 'ionic strength' 150 . mM pH 7.0 . 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 2 2 ALA H H 8.302 . . 2 2 2 ALA CA C 54.665 . . 3 2 2 ALA CB C 17.914 . . 4 2 2 ALA N N 124.359 . . 5 3 3 GLU H H 8.269 . . 6 3 3 GLU CA C 56.65 . . 7 3 3 GLU CB C 29.538 . . 8 3 3 GLU N N 118.479 . . 9 4 4 TYR H H 8.438 . . 10 4 4 TYR CA C 60.202 . . 11 4 4 TYR CB C 37.806 . . 12 4 4 TYR N N 123.653 . . 13 5 5 GLY H H 8.288 . . 14 5 5 GLY CA C 46.877 . . 15 5 5 GLY N N 105.918 . . 16 6 6 THR H H 7.9 . . 17 6 6 THR CA C 66.045 . . 18 6 6 THR CB C 68.034 . . 19 6 6 THR N N 119.482 . . 20 7 7 LEU H H 7.572 . . 21 7 7 LEU CA C 58.143 . . 22 7 7 LEU CB C 38.904 . . 23 7 7 LEU N N 123.208 . . 24 8 8 LEU H H 7.706 . . 25 8 8 LEU CA C 58.052 . . 26 8 8 LEU CB C 39.207 . . 27 8 8 LEU N N 114.982 . . 28 9 9 GLN H H 7.692 . . 29 9 9 GLN CA C 58.406 . . 30 9 9 GLN CB C 28.226 . . 31 9 9 GLN N N 120.438 . . 32 10 10 ASP H H 8.636 . . 33 10 10 ASP CA C 57.422 . . 34 10 10 ASP CB C 39.465 . . 35 10 10 ASP N N 122.272 . . 36 11 11 LEU H H 8.824 . . 37 11 11 LEU CA C 58.269 . . 38 11 11 LEU CB C 42.432 . . 39 11 11 LEU N N 119.153 . . 40 12 12 THR H H 8.325 . . 41 12 12 THR CA C 67.438 . . 42 12 12 THR CB C 68.422 . . 43 12 12 THR N N 113.457 . . 44 13 13 ASN H H 8.183 . . 45 13 13 ASN CA C 54.505 . . 46 13 13 ASN CB C 37.982 . . 47 13 13 ASN N N 118.921 . . 48 14 14 ASN H H 7.796 . . 49 14 14 ASN CA C 53.13 . . 50 14 14 ASN CB C 40.955 . . 51 14 14 ASN N N 117.738 . . 52 15 15 ILE H H 7.235 . . 53 15 15 ILE CA C 60.567 . . 54 15 15 ILE CB C 40.488 . . 55 15 15 ILE N N 120.569 . . 56 16 16 THR H H 9.205 . . 57 16 16 THR CA C 60.525 . . 58 16 16 THR CB C 71.12 . . 59 16 16 THR N N 119.815 . . 60 17 17 LEU H H 8.668 . . 61 17 17 LEU CA C 58.507 . . 62 17 17 LEU CB C 40.396 . . 63 17 17 LEU N N 120.744 . . 64 18 18 GLU H H 8.352 . . 65 18 18 GLU CA C 59.71 . . 66 18 18 GLU CB C 28.628 . . 67 18 18 GLU N N 118.754 . . 68 19 19 ASP H H 7.879 . . 69 19 19 ASP CA C 56.393 . . 70 19 19 ASP CB C 40.911 . . 71 19 19 ASP N N 121.306 . . 72 20 20 LEU H H 8.356 . . 73 20 20 LEU CA C 56.595 . . 74 20 20 LEU CB C 40.482 . . 75 20 20 LEU N N 120.462 . . 76 21 21 GLU H H 7.45 . . 77 21 21 GLU CA C 58.864 . . 78 21 21 GLU CB C 28.239 . . 79 21 21 GLU N N 116.839 . . 80 22 22 GLN H H 7.131 . . 81 22 22 GLN CA C 58.445 . . 82 22 22 GLN CB C 27.744 . . 83 22 22 GLN N N 118.473 . . 84 23 23 LEU H H 7.834 . . 85 23 23 LEU CA C 57.654 . . 86 23 23 LEU CB C 38.686 . . 87 23 23 LEU N N 121.054 . . 88 24 24 LYS H H 8.28 . . 89 24 24 LYS CA C 60.27 . . 90 24 24 LYS CB C 31.026 . . 91 24 24 LYS N N 115.594 . . 92 25 25 SER H H 7.799 . . 93 25 25 SER N N 115.913 . . 94 26 26 ALA H H 7.755 . . 95 26 26 ALA CA C 54.061 . . 96 26 26 ALA CB C 18.244 . . 97 26 26 ALA N N 123.253 . . 98 27 27 CYS H H 7.381 . . 99 27 27 CYS CA C 59.294 . . 100 27 27 CYS CB C 28.196 . . 101 27 27 CYS N N 113.339 . . 102 28 28 LYS H H 7.67 . . 103 28 28 LYS CA C 58.183 . . 104 28 28 LYS CB C 30.715 . . 105 28 28 LYS N N 117.882 . . 106 29 29 GLU H H 8.524 . . 107 29 29 GLU CA C 58.029 . . 108 29 29 GLU CB C 28.211 . . 109 29 29 GLU N N 118.888 . . 110 30 30 ASP H H 8.005 . . 111 30 30 ASP CA C 55.787 . . 112 30 30 ASP CB C 40.934 . . 113 30 30 ASP N N 117.556 . . 114 31 31 ILE H H 7.282 . . 115 31 31 ILE CA C 57.973 . . 116 31 31 ILE CB C 38.047 . . 117 31 31 ILE N N 116.563 . . 118 34 34 GLU CA C 71.16 . . 119 35 35 LYS H H 7.61 . . 120 35 35 LYS CA C 55.215 . . 121 35 35 LYS CB C 31.459 . . 122 35 35 LYS N N 117.378 . . 123 36 36 SER H H 7.727 . . 124 36 36 SER CA C 61.297 . . 125 36 36 SER CB C 62.501 . . 126 36 36 SER N N 113.982 . . 127 37 37 GLU H H 8.128 . . 128 37 37 GLU CA C 57.989 . . 129 37 37 GLU CB C 29.028 . . 130 37 37 GLU N N 117.89 . . 131 38 38 GLU H H 7.464 . . 132 38 38 GLU CA C 56.352 . . 133 38 38 GLU CB C 29.462 . . 134 38 38 GLU N N 115.347 . . 135 39 39 ILE H H 7.478 . . 136 39 39 ILE CA C 60.632 . . 137 39 39 ILE CB C 36.676 . . 138 39 39 ILE N N 121.132 . . 139 40 40 THR CA C 60.905 . . 140 40 40 THR CB C 69.421 . . 141 41 41 THR H H 7.101 . . 142 41 41 THR CA C 58.813 . . 143 41 41 THR CB C 73.188 . . 144 41 41 THR N N 108.702 . . 145 42 42 GLY H H 9.18 . . 146 42 42 GLY CA C 47.07 . . 147 42 42 GLY N N 108.967 . . 148 43 43 SER H H 8.23 . . 149 43 43 SER CA C 61.203 . . 150 43 43 SER N N 114.344 . . 151 44 44 ALA H H 7.97 . . 152 44 44 ALA CA C 54.327 . . 153 44 44 ALA CB C 18.608 . . 154 44 44 ALA N N 123.438 . . 155 45 45 TRP H H 8.004 . . 156 45 45 TRP CA C 61.359 . . 157 45 45 TRP CB C 27.243 . . 158 45 45 TRP N N 122.807 . . 159 46 46 PHE H H 8.253 . . 160 46 46 PHE CA C 61.498 . . 161 46 46 PHE CB C 37.222 . . 162 46 46 PHE N N 116.516 . . 163 47 47 SER H H 8.338 . . 164 47 47 SER CA C 61.662 . . 165 47 47 SER N N 113.663 . . 166 48 48 PHE H H 8.159 . . 167 48 48 PHE CA C 61.717 . . 168 48 48 PHE CB C 38.123 . . 169 48 48 PHE N N 124.148 . . 170 49 49 LEU H H 8.186 . . 171 49 49 LEU CA C 58.009 . . 172 49 49 LEU CB C 41.194 . . 173 49 49 LEU N N 120.21 . . 174 50 50 GLU H H 8.68 . . 175 50 50 GLU CA C 58.735 . . 176 50 50 GLU CB C 29.846 . . 177 50 50 GLU N N 120.155 . . 178 51 51 SER H H 8.265 . . 179 51 51 SER CA C 60.462 . . 180 51 51 SER CB C 62.378 . . 181 51 51 SER N N 116.203 . . 182 52 52 HIS H H 7.189 . . 183 52 52 HIS CA C 56.415 . . 184 52 52 HIS CB C 28.014 . . 185 52 52 HIS N N 118.328 . . 186 53 53 ASN H H 7.888 . . 187 53 53 ASN CA C 54.669 . . 188 53 53 ASN CB C 36.441 . . 189 53 53 ASN N N 113.553 . . 190 54 54 LYS H H 8.093 . . 191 54 54 LYS CA C 54.249 . . 192 54 54 LYS CB C 32.831 . . 193 54 54 LYS N N 113.002 . . 194 55 55 LEU H H 6.868 . . 195 55 55 LEU CA C 55.019 . . 196 55 55 LEU CB C 45.511 . . 197 55 55 LEU N N 120.123 . . 198 56 56 ASP H H 8.075 . . 199 56 56 ASP CA C 53.392 . . 200 56 56 ASP CB C 41.922 . . 201 56 56 ASP N N 120.373 . . 202 57 57 LYS H H 7.956 . . 203 57 57 LYS CA C 58.404 . . 204 57 57 LYS CB C 30.72 . . 205 57 57 LYS N N 114.688 . . 206 58 58 ASP H H 8.406 . . 207 58 58 ASP CA C 54.279 . . 208 58 58 ASP CB C 42.813 . . 209 58 58 ASP N N 118.091 . . 210 59 59 ASN H H 7.851 . . 211 59 59 ASN CA C 52.705 . . 212 59 59 ASN CB C 38.556 . . 213 59 59 ASN N N 119.98 . . 214 60 60 LEU H H 9.008 . . 215 60 60 LEU CA C 54.1 . . 216 60 60 LEU CB C 41.51 . . 217 60 60 LEU N N 125.219 . . 218 61 61 SER H H 7.879 . . 219 61 61 SER CA C 61.861 . . 220 61 61 SER CB C 62.758 . . 221 61 61 SER N N 114.116 . . 222 62 62 TYR H H 8.779 . . 223 62 62 TYR CA C 61.934 . . 224 62 62 TYR CB C 38.46 . . 225 62 62 TYR N N 124.917 . . 226 63 63 ILE H H 7.612 . . 227 63 63 ILE CA C 64.961 . . 228 63 63 ILE CB C 36.742 . . 229 63 63 ILE N N 111.068 . . 230 64 64 GLU H H 8.049 . . 231 64 64 GLU N N 120.842 . . 232 65 65 HIS H H 7.481 . . 233 65 65 HIS CA C 58.743 . . 234 65 65 HIS CB C 28.471 . . 235 65 65 HIS N N 118.159 . . 236 66 66 ILE H H 7.908 . . 237 66 66 ILE CA C 61.666 . . 238 66 66 ILE CB C 34.408 . . 239 66 66 ILE N N 117.787 . . 240 67 67 PHE H H 8.768 . . 241 67 67 PHE CA C 57.507 . . 242 67 67 PHE CB C 36.193 . . 243 67 67 PHE N N 120.606 . . 244 68 68 GLU H H 8.289 . . 245 68 68 GLU CA C 59.875 . . 246 68 68 GLU CB C 29.687 . . 247 68 68 GLU N N 120.655 . . 248 69 69 ILE H H 8.464 . . 249 69 69 ILE CA C 64.037 . . 250 69 69 ILE CB C 36.886 . . 251 69 69 ILE N N 117.633 . . 252 70 70 SER H H 7.858 . . 253 70 70 SER CA C 58.322 . . 254 70 70 SER CB C 62.476 . . 255 70 70 SER N N 114.818 . . 256 71 71 ARG H H 7.765 . . 257 71 71 ARG CA C 56.236 . . 258 71 71 ARG CB C 25.827 . . 259 71 71 ARG N N 115.651 . . 260 72 72 ARG H H 8.036 . . 261 72 72 ARG CA C 49.417 . . 262 72 72 ARG CB C 27.668 . . 263 72 72 ARG N N 115.086 . . 264 73 73 PRO CA C 64.211 . . 265 73 73 PRO CB C 30.688 . . 266 74 74 ASP H H 9.127 . . 267 74 74 ASP CA C 55.807 . . 268 74 74 ASP CB C 37.585 . . 269 74 74 ASP N N 118.207 . . 270 75 75 LEU H H 7.037 . . 271 75 75 LEU CA C 56.274 . . 272 75 75 LEU CB C 37.993 . . 273 75 75 LEU N N 120.602 . . 274 76 76 LEU H H 7.867 . . 275 76 76 LEU CA C 58.39 . . 276 76 76 LEU CB C 41.776 . . 277 76 76 LEU N N 118.665 . . 278 77 77 THR H H 8.292 . . 279 77 77 THR CA C 66.551 . . 280 77 77 THR CB C 68.811 . . 281 77 77 THR N N 114.282 . . 282 78 78 MET H H 7.011 . . 283 78 78 MET CA C 59.663 . . 284 78 78 MET CB C 31.724 . . 285 78 78 MET N N 118.516 . . 286 79 79 VAL H H 7.637 . . 287 79 79 VAL CA C 77.145 . . 288 79 79 VAL CB C 31.49 . . 289 79 79 VAL N N 119.865 . . 290 80 80 VAL H H 8.624 . . 291 80 80 VAL CA C 66.902 . . 292 80 80 VAL CB C 31.163 . . 293 80 80 VAL N N 121.18 . . 294 81 81 ASP H H 8.676 . . 295 81 81 ASP CA C 57.478 . . 296 81 81 ASP CB C 40.391 . . 297 81 81 ASP N N 121.443 . . 298 82 82 TYR H H 7.583 . . 299 82 82 TYR CA C 61.011 . . 300 82 82 TYR CB C 37.997 . . 301 82 82 TYR N N 120.448 . . 302 83 83 ARG H H 8.599 . . 303 83 83 ARG CA C 59.406 . . 304 83 83 ARG CB C 29.689 . . 305 83 83 ARG N N 119.09 . . 306 84 84 THR H H 8.251 . . 307 84 84 THR CA C 64.359 . . 308 84 84 THR CB C 69.212 . . 309 84 84 THR N N 112.32 . . 310 85 85 ARG H H 7.857 . . 311 85 85 ARG CA C 58.313 . . 312 85 85 ARG CB C 29.736 . . 313 85 85 ARG N N 121.619 . . 314 86 86 VAL H H 8.009 . . 315 86 86 VAL CA C 63.662 . . 316 86 86 VAL CB C 31.303 . . 317 86 86 VAL N N 117.885 . . 318 87 87 LEU H H 7.637 . . 319 87 87 LEU CA C 55.517 . . 320 87 87 LEU CB C 40.913 . . 321 87 87 LEU N N 121.859 . . 322 88 88 LYS H H 7.757 . . 323 88 88 LYS CA C 56.309 . . 324 88 88 LYS CB C 31.669 . . 325 88 88 LYS N N 119.813 . . 326 89 89 ILE H H 7.962 . . 327 89 89 ILE CA C 61.331 . . 328 89 89 ILE CB C 38.019 . . 329 89 89 ILE N N 121.364 . . 330 90 90 SER H H 8.369 . . 331 90 90 SER CA C 58.187 . . 332 90 90 SER CB C 63.436 . . 333 90 90 SER N N 119.501 . . 334 91 91 GLU H H 8.499 . . 335 91 91 GLU CA C 56.604 . . 336 91 91 GLU CB C 29.691 . . 337 91 91 GLU N N 123.003 . . 338 92 92 GLU H H 8.324 . . 339 92 92 GLU CA C 56.756 . . 340 92 92 GLU CB C 29.605 . . 341 92 92 GLU N N 120.053 . . 342 93 93 ASP H H 8.244 . . 343 93 93 ASP CA C 54.599 . . 344 93 93 ASP CB C 40.921 . . 345 93 93 ASP N N 120.797 . . 346 94 94 GLU H H 8.265 . . 347 94 94 GLU CA C 56.507 . . 348 94 94 GLU CB C 29.637 . . 349 94 94 GLU N N 121.029 . . 350 95 95 LEU H H 8.185 . . 351 95 95 LEU CA C 55.16 . . 352 95 95 LEU CB C 41.538 . . 353 95 95 LEU N N 122.061 . . 354 96 96 ASP H H 8.303 . . 355 96 96 ASP CA C 54.474 . . 356 96 96 ASP CB C 40.723 . . 357 96 96 ASP N N 121.048 . . 358 97 97 THR H H 8.056 . . 359 97 97 THR CA C 61.96 . . 360 97 97 THR CB C 69.259 . . 361 97 97 THR N N 114.55 . . 362 98 98 LYS H H 8.254 . . 363 98 98 LYS CA C 56.561 . . 364 98 98 LYS CB C 31.914 . . 365 98 98 LYS N N 122.293 . . 366 99 99 LEU H H 8.054 . . 367 99 99 LEU CA C 55.112 . . 368 99 99 LEU CB C 41.514 . . 369 99 99 LEU N N 121.1 . . 370 100 100 THR H H 8.002 . . 371 100 100 THR CA C 62.024 . . 372 100 100 THR CB C 69.231 . . 373 100 100 THR N N 114.399 . . 374 101 101 ARG H H 8.198 . . 375 101 101 ARG CA C 56.281 . . 376 101 101 ARG CB C 31.972 . . 377 101 101 ARG N N 123.816 . . 378 102 102 ILE H H 8.124 . . 379 102 102 ILE CA C 54.922 . . 380 102 102 ILE CB C 41.499 . . 381 102 102 ILE N N 123.335 . . 382 104 104 SER H H 7.652 . . 383 104 104 SER CA C 58.387 . . 384 104 104 SER CB C 63.413 . . 385 104 104 SER N N 119.365 . . 386 105 105 ALA CA C 52.404 . . 387 105 105 ALA CB C 18.637 . . 388 106 106 LYS H H 8.423 . . 389 106 106 LYS CA C 56.646 . . 390 106 106 LYS CB C 29.62 . . 391 106 106 LYS N N 120.606 . . 392 107 107 LYS H H 8.203 . . 393 107 107 LYS CA C 56.607 . . 394 107 107 LYS CB C 29.618 . . 395 107 107 LYS N N 122.371 . . 396 108 108 TYR H H 8.18 . . 397 108 108 TYR CA C 54.634 . . 398 108 108 TYR CB C 40.784 . . 399 108 108 TYR N N 120.745 . . 400 109 109 LYS H H 8.123 . . 401 109 109 LYS CA C 56.312 . . 402 109 109 LYS CB C 32.207 . . 403 109 109 LYS N N 122.102 . . 404 110 110 ASP H H 8.196 . . 405 110 110 ASP CA C 54.503 . . 406 110 110 ASP CB C 40.905 . . 407 110 110 ASP N N 121 . . 408 111 111 ILE H H 8.006 . . 409 111 111 ILE CA C 60.701 . . 410 111 111 ILE CB C 38.228 . . 411 111 111 ILE N N 120.587 . . 412 112 112 ILE H H 8.173 . . 413 112 112 ILE CA C 60.588 . . 414 112 112 ILE CB C 37.679 . . 415 112 112 ILE N N 124.965 . . 416 113 113 ARG H H 8.353 . . 417 113 113 ARG CA C 55.158 . . 418 113 113 ARG CB C 30.196 . . 419 113 113 ARG N N 125.7 . . 420 114 114 GLN H H 8.514 . . 421 114 114 GLN CA C 53.209 . . 422 114 114 GLN CB C 28.133 . . 423 114 114 GLN N N 123.358 . . 424 115 115 PRO CA C 63.202 . . 425 115 115 PRO CB C 31.402 . . 426 116 116 SER H H 8.444 . . 427 116 116 SER CA C 58.098 . . 428 116 116 SER CB C 63.608 . . 429 116 116 SER N N 115.98 . . 430 117 117 GLU H H 8.527 . . 431 117 117 GLU CA C 57.074 . . 432 117 117 GLU CB C 29.539 . . 433 117 117 GLU N N 122.274 . . 434 118 118 GLU CA C 56.646 . . 435 118 118 GLU CB C 29.651 . . 436 119 119 GLU H H 8.174 . . 437 119 119 GLU CA C 56.612 . . 438 119 119 GLU CB C 29.627 . . 439 119 119 GLU N N 121.331 . . 440 120 120 ILE H H 8.071 . . 441 120 120 ILE CA C 60.73 . . 442 120 120 ILE CB C 38.049 . . 443 120 120 ILE N N 122.113 . . 444 121 121 ILE CA C 59.916 . . 445 121 121 ILE CB C 38.093 . . 446 122 122 LYS H H 8.116 . . 447 122 122 LYS CA C 56.035 . . 448 122 122 LYS CB C 32.309 . . 449 122 122 LYS N N 124.515 . . 450 123 123 LEU CA C 54.504 . . 451 123 123 LEU CB C 41.845 . . 452 124 124 ALA H H 8.184 . . 453 124 124 ALA CA C 50.063 . . 454 124 124 ALA CB C 17.682 . . 455 124 124 ALA N N 126.244 . . 456 127 127 PRO CA C 62.058 . . 457 127 127 PRO CB C 31.915 . . 458 128 128 LYS H H 8.345 . . 459 128 128 LYS CA C 56.299 . . 460 128 128 LYS CB C 31.96 . . 461 128 128 LYS N N 121.772 . . 462 129 129 LYS H H 8.25 . . 463 129 129 LYS N N 123.894 . . 464 130 130 ALA H H 7.94 . . 465 130 130 ALA N N 125.549 . . stop_ save_