data_34178 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state MAS NMR structure of the HELLF prion amyloid fibrils ; _BMRB_accession_number 34178 _BMRB_flat_file_name bmr34178.str _Entry_type original _Submission_date 2017-09-25 _Accession_date 2017-09-25 _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 Martinez D. . . 2 Daskalov A. . . 3 Andreas L. . . 4 Bardiaux B. . . 5 Coustou V. . . 6 Stanek J. . . 7 Berbon M. . . 8 Noubhani M. . . 9 Kauffmann B. . . 10 Wall J. S. . 11 Pintacuda G. . . 12 Saupe S. J. . 13 Habenstein B. . . 14 Loquet A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 220 "13C chemical shifts" 179 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-02 original BMRB . stop_ _Original_release_date 2018-07-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Amyloid fold conservation in the twilight zone of sequence similarity ; _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 Martinez D. . . 2 Daskalov A. . . 3 Andreas L. . . 4 Bardiaux B. . . 5 Coustou V. . . 6 Stanek J. . . 7 Berbon M. . . 8 Noubhani A. . . 9 Kauffmann B. . . 10 Wall J. S. . 11 Pintacuda G. . . 12 Saupe S. . . 13 Habenstein B. . . 14 Loquet A. . . 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 'Podospora anserina S mat+ genomic DNA chromosome 3, supercontig 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $entity_1 'entity_1, 4' $entity_1 'entity_1, 5' $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 8515.534 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; MKTLSATRACRTGQKFGEMK TDDHSIAMQGIVGVAQPGVD QSFGSLTTTKSSRAFQGQMD AGSFSNLFSKLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 208 MET 2 209 LYS 3 210 THR 4 211 LEU 5 212 SER 6 213 ALA 7 214 THR 8 215 ARG 9 216 ALA 10 217 CYS 11 218 ARG 12 219 THR 13 220 GLY 14 221 GLN 15 222 LYS 16 223 PHE 17 224 GLY 18 225 GLU 19 226 MET 20 227 LYS 21 228 THR 22 229 ASP 23 230 ASP 24 231 HIS 25 232 SER 26 233 ILE 27 234 ALA 28 235 MET 29 236 GLN 30 237 GLY 31 238 ILE 32 239 VAL 33 240 GLY 34 241 VAL 35 242 ALA 36 243 GLN 37 244 PRO 38 245 GLY 39 246 VAL 40 247 ASP 41 248 GLN 42 249 SER 43 250 PHE 44 251 GLY 45 252 SER 46 253 LEU 47 254 THR 48 255 THR 49 256 THR 50 257 LYS 51 258 SER 52 259 SER 53 260 ARG 54 261 ALA 55 262 PHE 56 263 GLN 57 264 GLY 58 265 GLN 59 266 MET 60 267 ASP 61 268 ALA 62 269 GLY 63 270 SER 64 271 PHE 65 272 SER 66 273 ASN 67 274 LEU 68 275 PHE 69 276 SER 70 277 LYS 71 278 LEU 72 279 GLU 73 280 HIS 74 281 HIS 75 282 HIS 76 283 HIS 77 284 HIS 78 285 HIS 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 _Strain _Gene_mnemonic $entity_1 'Pleurage anserina' 515849 Eukaryota Fungi Podospora anserina 'S / ATCC MYA-4624 / DSM 980 / FGSC 10383' PODANS_3_9900 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fiber _Details '1 mM U-15N/13C labeled HELLF protein, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'U-15N/13C labeled' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type fiber _Details '1 mM (U-14N/13C)/(U-15N/12C)]) HELLF, H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM (U-14N/13C)/(U-15N/12C)]) stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address 'Rieping, Habeck, Bardiaux, Bernard, Malliavin, Nilges' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 1000 _Details . save_ ############################# # NMR applied experiments # ############################# save_HhCH_1 _Saveframe_category NMR_applied_experiment _Experiment_name HhCH _Sample_label $sample_1 save_ save_HhNH_2 _Saveframe_category NMR_applied_experiment _Experiment_name HhNH _Sample_label $sample_1 save_ save_HhNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HhNH _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 pH 7 . 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 'Internal chemical shift calibration, relative to DSS 1H resonance.' 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' Hz 0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' Hz 0 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HhCH HhNH stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 221 14 GLN H H 8.596 0.000 1 2 221 14 GLN HA H 5.329 0.000 1 3 221 14 GLN HB2 H 1.601 0.000 2 4 221 14 GLN HB3 H 1.952 0.000 2 5 221 14 GLN HG2 H 2.018 0.000 2 6 221 14 GLN HG3 H 2.381 0.000 2 7 221 14 GLN C C 175.179 0.000 1 8 221 14 GLN CA C 54.252 0.000 1 9 221 14 GLN CB C 34.175 0.000 1 10 221 14 GLN CG C 34.127 0.000 1 11 221 14 GLN CD C 178.476 0.000 1 12 221 14 GLN N N 119.293 0.000 1 13 222 15 LYS H H 7.698 0.000 1 14 222 15 LYS HA H 4.881 0.000 1 15 222 15 LYS HB2 H 1.528 0.000 2 16 222 15 LYS HB3 H 2.173 0.000 2 17 222 15 LYS HG2 H 1.222 0.000 1 18 222 15 LYS HG3 H 1.222 0.000 1 19 222 15 LYS HD2 H 1.481 0.000 1 20 222 15 LYS HD3 H 1.481 0.000 1 21 222 15 LYS C C 173.849 0.000 1 22 222 15 LYS CA C 55.254 0.000 1 23 222 15 LYS CB C 35.604 0.000 1 24 222 15 LYS CG C 24.798 0.000 1 25 222 15 LYS CD C 29.444 0.000 1 26 222 15 LYS CE C 41.842 0.000 1 27 222 15 LYS N N 124.734 0.000 1 28 223 16 PHE H H 8.374 0.000 1 29 223 16 PHE HA H 4.871 0.000 1 30 223 16 PHE HB2 H 2.771 0.000 2 31 223 16 PHE HB3 H 3.402 0.000 2 32 223 16 PHE C C 175.982 0.000 1 33 223 16 PHE CA C 57.080 0.000 1 34 223 16 PHE CB C 43.307 0.000 1 35 223 16 PHE N N 121.538 0.000 1 36 224 17 GLY H H 6.916 0.000 1 37 224 17 GLY HA2 H 3.239 0.000 2 38 224 17 GLY HA3 H 4.369 0.000 2 39 224 17 GLY C C 173.333 0.000 1 40 224 17 GLY CA C 43.935 0.000 1 41 224 17 GLY N N 107.989 0.000 1 42 225 18 GLU H H 8.394 0.000 1 43 225 18 GLU HA H 4.050 0.000 1 44 225 18 GLU HB2 H 1.912 0.000 1 45 225 18 GLU HB3 H 1.912 0.000 1 46 225 18 GLU HG2 H 2.186 0.000 1 47 225 18 GLU HG3 H 2.186 0.000 1 48 225 18 GLU C C 175.280 0.000 1 49 225 18 GLU CA C 57.464 0.000 1 50 225 18 GLU CB C 30.731 0.000 1 51 225 18 GLU CG C 35.757 0.000 1 52 225 18 GLU N N 118.981 0.000 1 53 226 19 MET H H 8.724 0.000 1 54 226 19 MET HA H 5.357 0.000 1 55 226 19 MET HB2 H 1.614 0.000 2 56 226 19 MET HB3 H 2.054 0.000 2 57 226 19 MET HG2 H 1.999 0.000 2 58 226 19 MET HG3 H 2.475 0.000 2 59 226 19 MET HE H 1.790 0.000 1 60 226 19 MET C C 175.232 0.000 1 61 226 19 MET CA C 55.507 0.000 1 62 226 19 MET CB C 34.707 0.000 1 63 226 19 MET CG C 32.995 0.000 1 64 226 19 MET CE C 18.912 0.000 1 65 226 19 MET N N 125.885 0.000 1 66 227 20 LYS H H 9.022 0.000 1 67 227 20 LYS HA H 5.287 0.000 1 68 227 20 LYS HB2 H 1.679 0.000 1 69 227 20 LYS HB3 H 1.679 0.000 1 70 227 20 LYS HG2 H 1.095 0.000 1 71 227 20 LYS HG3 H 1.095 0.000 1 72 227 20 LYS HD2 H 1.481 0.000 1 73 227 20 LYS HD3 H 1.481 0.000 1 74 227 20 LYS HE2 H 2.730 0.000 1 75 227 20 LYS HE3 H 2.730 0.000 1 76 227 20 LYS C C 175.031 0.000 1 77 227 20 LYS CA C 55.586 0.000 1 78 227 20 LYS CB C 35.869 0.000 1 79 227 20 LYS CG C 25.781 0.000 1 80 227 20 LYS CD C 29.462 0.000 1 81 227 20 LYS CE C 42.240 0.000 1 82 227 20 LYS N N 131.505 0.000 1 83 228 21 THR H H 8.292 0.000 1 84 228 21 THR HA H 5.159 0.000 1 85 228 21 THR HB H 3.904 0.000 1 86 228 21 THR HG2 H 0.932 0.000 1 87 228 21 THR C C 171.886 0.000 1 88 228 21 THR CA C 61.739 0.000 1 89 228 21 THR CB C 69.972 0.000 1 90 228 21 THR CG2 C 22.901 0.000 1 91 228 21 THR N N 125.980 0.000 1 92 229 22 ASP H H 8.839 0.000 1 93 229 22 ASP HA H 5.664 0.000 1 94 229 22 ASP HB2 H 2.154 0.000 2 95 229 22 ASP HB3 H 2.392 0.000 2 96 229 22 ASP C C 176.602 0.000 1 97 229 22 ASP CA C 53.207 0.000 1 98 229 22 ASP CB C 47.885 0.000 1 99 229 22 ASP CG C 179.267 0.000 1 100 229 22 ASP N N 125.324 0.000 1 101 230 23 ASP H H 7.370 0.000 1 102 230 23 ASP HA H 4.571 0.000 1 103 230 23 ASP HB2 H 2.278 0.000 2 104 230 23 ASP HB3 H 3.154 0.000 2 105 230 23 ASP C C 173.218 0.000 1 106 230 23 ASP CA C 54.674 0.000 1 107 230 23 ASP CB C 38.686 0.000 1 108 230 23 ASP CG C 180.766 0.000 1 109 230 23 ASP N N 121.941 0.000 1 110 231 24 HIS H H 8.527 0.000 1 111 231 24 HIS HA H 4.135 0.000 1 112 231 24 HIS HB2 H 1.360 0.000 1 113 231 24 HIS HB3 H 1.360 0.000 1 114 231 24 HIS C C 175.100 0.000 1 115 231 24 HIS CA C 57.692 0.000 1 116 231 24 HIS CB C 25.304 0.000 1 117 231 24 HIS N N 118.250 0.000 1 118 232 25 SER H H 7.677 0.000 1 119 232 25 SER HA H 5.031 0.000 1 120 232 25 SER HB2 H 3.194 0.000 2 121 232 25 SER HB3 H 3.330 0.000 2 122 232 25 SER C C 172.546 0.000 1 123 232 25 SER CA C 59.090 0.000 1 124 232 25 SER CB C 67.066 0.000 1 125 232 25 SER N N 114.767 0.000 1 126 233 26 ILE H H 8.238 0.000 1 127 233 26 ILE HA H 5.246 0.000 1 128 233 26 ILE HB H 1.060 0.000 1 129 233 26 ILE HG12 H 0.450 0.000 2 130 233 26 ILE HG13 H 1.380 0.000 2 131 233 26 ILE HG2 H -0.571 0.000 1 132 233 26 ILE HD1 H 0.622 0.000 1 133 233 26 ILE C C 174.343 0.000 1 134 233 26 ILE CA C 60.223 0.000 1 135 233 26 ILE CB C 41.750 0.000 1 136 233 26 ILE CG1 C 27.062 0.000 1 137 233 26 ILE CG2 C 16.081 0.000 1 138 233 26 ILE CD1 C 14.217 0.000 1 139 233 26 ILE N N 121.526 0.000 1 140 234 27 ALA H H 7.887 0.000 1 141 234 27 ALA HA H 5.908 0.000 1 142 234 27 ALA HB H 1.291 0.000 1 143 234 27 ALA C C 175.175 0.000 1 144 234 27 ALA CA C 51.255 0.000 1 145 234 27 ALA CB C 24.935 0.000 1 146 234 27 ALA N N 126.301 0.000 1 147 235 28 MET H H 7.951 0.000 1 148 235 28 MET HA H 5.752 0.000 1 149 235 28 MET HB2 H 1.572 0.000 1 150 235 28 MET HB3 H 1.572 0.000 1 151 235 28 MET HG2 H 1.310 0.000 2 152 235 28 MET HG3 H 1.752 0.000 2 153 235 28 MET HE H 1.872 0.000 1 154 235 28 MET C C 172.952 0.000 1 155 235 28 MET CA C 54.159 0.000 1 156 235 28 MET CB C 36.060 0.000 1 157 235 28 MET CG C 35.149 0.000 1 158 235 28 MET CE C 20.899 0.000 1 159 235 28 MET N N 117.618 0.000 1 160 236 29 GLN H H 7.749 0.000 1 161 236 29 GLN HA H 4.600 0.000 1 162 236 29 GLN HB2 H 1.565 0.000 2 163 236 29 GLN HB3 H 1.708 0.000 2 164 236 29 GLN HG2 H -0.212 0.000 2 165 236 29 GLN HG3 H 2.516 0.000 2 166 236 29 GLN C C 175.744 0.000 1 167 236 29 GLN CA C 53.306 0.000 1 168 236 29 GLN CB C 32.247 0.000 1 169 236 29 GLN CG C 34.577 0.000 1 170 236 29 GLN CD C 179.164 0.000 1 171 236 29 GLN N N 122.804 0.000 1 172 237 30 GLY H H 8.487 0.000 1 173 237 30 GLY HA2 H 3.759 0.000 2 174 237 30 GLY HA3 H 5.806 0.000 2 175 237 30 GLY C C 172.866 0.000 1 176 237 30 GLY CA C 45.284 0.000 1 177 237 30 GLY N N 108.072 0.000 1 178 238 31 ILE H H 8.322 0.000 1 179 238 31 ILE HA H 5.125 0.000 1 180 238 31 ILE HB H 1.415 0.000 1 181 238 31 ILE HG12 H 0.408 0.000 2 182 238 31 ILE HG13 H 0.766 0.000 2 183 238 31 ILE HG2 H 0.564 0.000 1 184 238 31 ILE HD1 H 0.641 0.000 1 185 238 31 ILE C C 173.983 0.000 1 186 238 31 ILE CA C 60.684 0.000 1 187 238 31 ILE CB C 44.002 0.000 1 188 238 31 ILE CG1 C 28.416 0.000 1 189 238 31 ILE CG2 C 17.062 0.000 1 190 238 31 ILE CD1 C 15.127 0.000 1 191 238 31 ILE N N 126.911 0.000 1 192 239 32 VAL H H 8.686 0.000 1 193 239 32 VAL HA H 4.550 0.000 1 194 239 32 VAL HB H 1.586 0.000 1 195 239 32 VAL HG1 H 0.648 0.000 2 196 239 32 VAL HG2 H 0.715 0.000 2 197 239 32 VAL C C 175.968 0.000 1 198 239 32 VAL CA C 60.360 0.000 1 199 239 32 VAL CB C 32.777 0.000 1 200 239 32 VAL CG1 C 21.026 0.000 2 201 239 32 VAL CG2 C 23.374 0.000 2 202 239 32 VAL N N 129.385 0.000 1 203 240 33 GLY H H 8.809 0.000 1 204 240 33 GLY HA2 H 3.473 0.000 2 205 240 33 GLY HA3 H 4.160 0.000 2 206 240 33 GLY C C 173.219 0.000 1 207 240 33 GLY CA C 44.527 0.000 1 208 240 33 GLY N N 114.593 0.000 1 209 241 34 VAL CA C 62.458 0.000 1 210 241 34 VAL CB C 32.521 0.000 1 211 242 35 ALA HA H 4.246 0.000 1 212 242 35 ALA HB H 1.144 0.000 1 213 242 35 ALA C C 177.029 0.000 1 214 242 35 ALA CA C 50.938 0.000 1 215 242 35 ALA CB C 20.544 0.000 1 216 242 35 ALA N N 127.532 0.000 1 217 244 37 PRO HA H 4.652 0.000 1 218 244 37 PRO C C 178.657 0.000 1 219 244 37 PRO CA C 64.152 0.000 1 220 245 38 GLY H H 6.057 0.000 1 221 245 38 GLY CA C 46.750 0.000 1 222 245 38 GLY N N 110.224 0.000 1 223 248 41 GLN HA H 5.191 0.000 1 224 248 41 GLN HB2 H 1.607 0.000 1 225 248 41 GLN HB3 H 1.607 0.000 1 226 248 41 GLN HG2 H 1.902 0.000 1 227 248 41 GLN HG3 H 1.902 0.000 1 228 248 41 GLN C C 175.336 0.000 1 229 248 41 GLN CA C 54.266 0.000 1 230 248 41 GLN CB C 36.767 0.000 1 231 248 41 GLN CG C 33.897 0.000 1 232 249 42 SER H H 7.950 0.000 1 233 249 42 SER HA H 4.846 0.000 1 234 249 42 SER HB2 H 3.587 0.000 1 235 249 42 SER HB3 H 3.587 0.000 1 236 249 42 SER C C 171.997 0.000 1 237 249 42 SER CA C 56.768 0.000 1 238 249 42 SER CB C 64.711 0.000 1 239 249 42 SER N N 119.534 0.000 1 240 250 43 PHE H H 8.855 0.000 1 241 250 43 PHE HA H 4.799 0.000 1 242 250 43 PHE HB2 H 2.740 0.000 2 243 250 43 PHE HB3 H 3.405 0.000 2 244 250 43 PHE C C 176.794 0.000 1 245 250 43 PHE CA C 57.050 0.000 1 246 250 43 PHE CB C 42.312 0.000 1 247 250 43 PHE N N 124.604 0.000 1 248 251 44 GLY HA2 H 3.324 0.000 1 249 251 44 GLY HA3 H 3.324 0.000 1 250 251 44 GLY C C 173.186 0.000 1 251 251 44 GLY CA C 44.222 0.000 1 252 252 45 SER H H 8.278 0.000 1 253 252 45 SER HA H 4.216 0.000 1 254 252 45 SER HB2 H 3.965 0.000 2 255 252 45 SER HB3 H 4.070 0.000 2 256 252 45 SER C C 171.995 0.000 1 257 252 45 SER CA C 58.763 0.000 1 258 252 45 SER CB C 64.568 0.000 1 259 252 45 SER N N 115.021 0.000 1 260 253 46 LEU H H 8.433 0.000 1 261 253 46 LEU HA H 4.970 0.000 1 262 253 46 LEU HB2 H 1.814 0.000 1 263 253 46 LEU HB3 H 1.814 0.000 1 264 253 46 LEU HG H 1.219 0.000 1 265 253 46 LEU HD1 H 0.443 0.000 2 266 253 46 LEU HD2 H 0.757 0.000 2 267 253 46 LEU C C 176.105 0.000 1 268 253 46 LEU CA C 54.071 0.000 1 269 253 46 LEU CB C 45.231 0.000 1 270 253 46 LEU CG C 26.189 0.000 1 271 253 46 LEU CD1 C 26.275 0.000 2 272 253 46 LEU CD2 C 26.381 0.000 2 273 253 46 LEU N N 123.737 0.000 1 274 254 47 THR H H 8.701 0.000 1 275 254 47 THR HA H 5.391 0.000 1 276 254 47 THR HB H 3.884 0.000 1 277 254 47 THR HG2 H 1.064 0.000 1 278 254 47 THR C C 175.131 0.000 1 279 254 47 THR CA C 62.145 0.000 1 280 254 47 THR CB C 70.007 0.000 1 281 254 47 THR CG2 C 21.659 0.000 1 282 254 47 THR N N 126.408 0.000 1 283 255 48 THR H H 9.110 0.000 1 284 255 48 THR HA H 5.067 0.000 1 285 255 48 THR HB H 3.908 0.000 1 286 255 48 THR HG2 H 0.861 0.000 1 287 255 48 THR C C 173.004 0.000 1 288 255 48 THR CA C 62.236 0.000 1 289 255 48 THR CB C 69.565 0.000 1 290 255 48 THR CG2 C 22.875 0.000 1 291 255 48 THR N N 132.600 0.000 1 292 256 49 THR H H 9.325 0.000 1 293 256 49 THR HA H 5.282 0.000 1 294 256 49 THR HB H 4.464 0.000 1 295 256 49 THR HG2 H 0.914 0.000 1 296 256 49 THR C C 175.841 0.000 1 297 256 49 THR CA C 60.223 0.000 1 298 256 49 THR CB C 71.940 0.000 1 299 256 49 THR CG2 C 22.827 0.000 1 300 256 49 THR N N 117.858 0.000 1 301 257 50 LYS H H 7.677 0.000 1 302 257 50 LYS HA H 4.064 0.000 1 303 257 50 LYS HB2 H 1.473 0.000 1 304 257 50 LYS HB3 H 1.473 0.000 1 305 257 50 LYS HG2 H 1.291 0.000 1 306 257 50 LYS HG3 H 1.291 0.000 1 307 257 50 LYS HD2 H 1.597 0.000 1 308 257 50 LYS HD3 H 1.597 0.000 1 309 257 50 LYS HE2 H 2.918 0.000 1 310 257 50 LYS HE3 H 2.918 0.000 1 311 257 50 LYS C C 173.567 0.000 1 312 257 50 LYS CA C 58.016 0.000 1 313 257 50 LYS CB C 31.772 0.000 1 314 257 50 LYS CG C 25.690 0.000 1 315 257 50 LYS CD C 29.872 0.000 1 316 257 50 LYS CE C 42.266 0.000 1 317 257 50 LYS N N 121.094 0.000 1 318 258 51 SER H H 8.867 0.000 1 319 258 51 SER HA H 4.015 0.000 1 320 258 51 SER C C 174.812 0.000 1 321 258 51 SER CA C 58.559 0.000 1 322 258 51 SER CB C 60.452 0.000 1 323 258 51 SER N N 117.312 0.000 1 324 259 52 SER H H 7.775 0.000 1 325 259 52 SER HA H 5.032 0.000 1 326 259 52 SER HB2 H 3.400 0.000 1 327 259 52 SER HB3 H 3.400 0.000 1 328 259 52 SER C C 172.930 0.000 1 329 259 52 SER CA C 58.902 0.000 1 330 259 52 SER CB C 66.994 0.000 1 331 259 52 SER N N 114.513 0.000 1 332 260 53 ARG H H 8.413 0.000 1 333 260 53 ARG HA H 5.732 0.000 1 334 260 53 ARG HB2 H 1.636 0.000 2 335 260 53 ARG HB3 H 1.932 0.000 2 336 260 53 ARG HG2 H 1.215 0.000 1 337 260 53 ARG HG3 H 1.215 0.000 1 338 260 53 ARG HD2 H 3.576 0.000 1 339 260 53 ARG HD3 H 3.576 0.000 1 340 260 53 ARG C C 174.769 0.000 1 341 260 53 ARG CA C 54.183 0.000 1 342 260 53 ARG CB C 36.131 0.000 1 343 260 53 ARG CG C 26.576 0.000 1 344 260 53 ARG CD C 45.244 0.000 1 345 260 53 ARG N N 122.706 0.000 1 346 261 54 ALA H H 8.407 0.000 1 347 261 54 ALA HA H 5.777 0.000 1 348 261 54 ALA HB H 1.402 0.000 1 349 261 54 ALA C C 175.863 0.000 1 350 261 54 ALA CA C 51.344 0.000 1 351 261 54 ALA CB C 25.584 0.000 1 352 261 54 ALA N N 121.683 0.000 1 353 262 55 PHE H H 7.699 0.000 1 354 262 55 PHE HA H 5.691 0.000 1 355 262 55 PHE HB2 H 3.596 0.000 1 356 262 55 PHE HB3 H 3.596 0.000 1 357 262 55 PHE C C 173.951 0.000 1 358 262 55 PHE CA C 56.338 0.000 1 359 262 55 PHE CB C 46.350 0.000 1 360 262 55 PHE N N 118.510 0.000 1 361 263 56 GLN H H 7.431 0.000 1 362 263 56 GLN HA H 5.122 0.000 1 363 263 56 GLN HB2 H 1.666 0.000 2 364 263 56 GLN HB3 H 1.852 0.000 2 365 263 56 GLN C C 173.971 0.000 1 366 263 56 GLN CA C 53.656 0.000 1 367 263 56 GLN CB C 33.680 0.000 1 368 263 56 GLN CG C 34.778 0.000 1 369 263 56 GLN CD C 177.577 0.000 1 370 263 56 GLN N N 125.769 0.000 1 371 264 57 GLY H H 8.246 0.000 1 372 264 57 GLY HA2 H 3.432 0.000 2 373 264 57 GLY HA3 H 5.901 0.000 2 374 264 57 GLY C C 174.001 0.000 1 375 264 57 GLY CA C 45.248 0.000 1 376 264 57 GLY N N 107.179 0.000 1 377 265 58 GLN H H 8.656 0.000 1 378 265 58 GLN HA H 5.660 0.000 1 379 265 58 GLN HB2 H 1.535 0.000 2 380 265 58 GLN HB3 H 2.240 0.000 2 381 265 58 GLN HG2 H 1.898 0.000 2 382 265 58 GLN HG3 H 2.470 0.000 2 383 265 58 GLN C C 173.792 0.000 1 384 265 58 GLN CA C 54.365 0.000 1 385 265 58 GLN CB C 32.970 0.000 1 386 265 58 GLN CG C 34.695 0.000 1 387 265 58 GLN N N 128.879 0.000 1 388 266 59 MET H H 8.563 0.000 1 389 266 59 MET HA H 5.312 0.000 1 390 266 59 MET HB2 H 1.546 0.000 2 391 266 59 MET HB3 H 1.799 0.000 2 392 266 59 MET HG2 H 1.678 0.000 2 393 266 59 MET HG3 H 1.897 0.000 2 394 266 59 MET HE H 0.179 0.000 1 395 266 59 MET C C 172.540 0.000 1 396 266 59 MET CA C 54.952 0.000 1 397 266 59 MET CB C 37.187 0.000 1 398 266 59 MET CG C 27.770 0.000 1 399 266 59 MET CE C 14.570 0.000 1 400 266 59 MET N N 117.724 0.000 1 401 267 60 ASP H H 7.810 0.000 1 402 267 60 ASP HA H 4.654 0.000 1 403 267 60 ASP HB2 H 2.591 0.000 2 404 267 60 ASP HB3 H 2.730 0.000 2 405 267 60 ASP C C 175.713 0.000 1 406 267 60 ASP CA C 52.530 0.000 1 407 267 60 ASP CB C 42.987 0.000 1 408 267 60 ASP CG C 181.138 0.000 1 409 267 60 ASP N N 116.938 0.000 1 410 268 61 ALA H H 8.973 0.000 1 411 268 61 ALA HA H 3.653 0.000 1 412 268 61 ALA HB H 1.177 0.000 1 413 268 61 ALA C C 180.635 0.000 1 414 268 61 ALA CA C 54.953 0.000 1 415 268 61 ALA CB C 18.520 0.000 1 416 268 61 ALA N N 122.594 0.000 1 417 269 62 GLY H H 8.343 0.000 1 418 269 62 GLY HA2 H 3.587 0.000 2 419 269 62 GLY HA3 H 3.711 0.000 2 420 269 62 GLY C C 177.611 0.000 1 421 269 62 GLY CA C 47.037 0.000 1 422 269 62 GLY N N 111.524 0.000 1 423 270 63 SER H H 7.927 0.000 1 424 270 63 SER HA H 3.895 0.000 1 425 270 63 SER HB2 H 3.850 0.000 1 426 270 63 SER HB3 H 3.850 0.000 1 427 270 63 SER CA C 61.683 0.000 1 428 270 63 SER CB C 61.038 0.000 1 429 270 63 SER N N 123.557 0.000 1 430 271 64 PHE H H 7.599 0.000 1 431 271 64 PHE HA H 3.624 0.000 1 432 271 64 PHE HB2 H 2.830 0.000 2 433 271 64 PHE HB3 H 3.005 0.000 2 434 271 64 PHE C C 177.097 0.000 1 435 271 64 PHE CA C 63.136 0.000 1 436 271 64 PHE CB C 38.821 0.000 1 437 271 64 PHE N N 125.306 0.000 1 438 272 65 SER H H 7.556 0.000 1 439 272 65 SER HA H 3.792 0.000 1 440 272 65 SER HB2 H 3.739 0.000 1 441 272 65 SER HB3 H 3.739 0.000 1 442 272 65 SER CA C 60.699 0.000 1 443 272 65 SER CB C 62.733 0.000 1 444 272 65 SER N N 113.422 0.000 1 stop_ save_