data_34509 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of APP TMD V44M mutant ; _BMRB_accession_number 34509 _BMRB_flat_file_name bmr34509.str _Entry_type original _Submission_date 2020-03-30 _Accession_date 2020-03-30 _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 Silber M. . . 2 Muhle-Goll C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 173 "13C chemical shifts" 106 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-04 original BMRB . stop_ _Original_release_date 2020-04-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Altered hinge conformations in APP transmembrane helix mutants may affect complex formation with gamma-secretase ; _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 Silber M. . . 2 Muhle-Goll C. . . 3 Hitzenberger M. . . 4 Zacharias M. . . 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 'Amyloid-beta precursor protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 3102.990 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; SNKGAIIGLMVGGVVIATMI VITLVMLKKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 SER 2 27 ASN 3 28 LYS 4 29 GLY 5 30 ALA 6 31 ILE 7 32 ILE 8 33 GLY 9 34 LEU 10 35 MET 11 36 VAL 12 37 GLY 13 38 GLY 14 39 VAL 15 40 VAL 16 41 ILE 17 42 ALA 18 43 THR 19 44 MET 20 45 ILE 21 46 VAL 22 47 ILE 23 48 THR 24 49 LEU 25 50 VAL 26 51 MET 27 52 LEU 28 53 LYS 29 54 LYS 30 55 LYS 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 $entity_1 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM APP V44M, 80% TFE-d2, 20% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2.1 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . 'Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED.' . . 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 'CP TCI' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-1H-NOESY _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' 0 . 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 protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' 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 1H-1H-NOESY 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 unit_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 26 1 SER HA H 4.397 . . 2 26 1 SER HB2 H 3.970 . . 3 26 1 SER HB3 H 3.838 . . 4 26 1 SER HG H 7.762 . . 5 26 1 SER CA C 58.022 . . 6 26 1 SER CB C 63.149 . . 7 26 1 SER N N 119.050 . . 8 27 2 ASN H H 8.163 . . 9 27 2 ASN HA H 4.796 . . 10 27 2 ASN HB2 H 2.920 . . 11 27 2 ASN HB3 H 2.920 . . 12 27 2 ASN HD21 H 7.145 . . 13 27 2 ASN CA C 52.485 . . 14 27 2 ASN CB C 37.100 . . 15 28 3 LYS H H 8.026 . . 16 28 3 LYS HA H 4.106 . . 17 28 3 LYS HB2 H 1.887 . . 18 28 3 LYS HB3 H 1.887 . . 19 28 3 LYS HG2 H 1.480 . . 20 28 3 LYS HG3 H 1.480 . . 21 28 3 LYS HD2 H 1.724 . . 22 28 3 LYS HD3 H 1.724 . . 23 28 3 LYS HE2 H 2.989 . . 24 28 3 LYS HE3 H 2.989 . . 25 28 3 LYS CA C 58.270 . . 26 28 3 LYS CB C 31.558 . . 27 28 3 LYS CG C 24.194 . . 28 28 3 LYS CD C 28.234 . . 29 28 3 LYS CE C 41.637 . . 30 28 3 LYS N N 120.614 . . 31 29 4 GLY H H 8.229 . . 32 29 4 GLY HA2 H 3.849 . . 33 29 4 GLY HA3 H 3.849 . . 34 29 4 GLY CA C 45.885 . . 35 29 4 GLY N N 104.916 . . 36 30 5 ALA H H 7.639 . . 37 30 5 ALA HA H 4.226 . . 38 30 5 ALA HB H 1.500 . . 39 30 5 ALA CA C 53.753 . . 40 30 5 ALA CB C 17.190 . . 41 30 5 ALA N N 122.875 . . 42 31 6 ILE H H 7.492 . . 43 31 6 ILE HA H 3.913 . . 44 31 6 ILE HB H 2.034 . . 45 31 6 ILE HG12 H 1.307 . . 46 31 6 ILE HG13 H 1.649 . . 47 31 6 ILE HG2 H 0.998 . . 48 31 6 ILE HD1 H 0.899 . . 49 31 6 ILE CA C 63.220 . . 50 31 6 ILE CB C 37.281 . . 51 31 6 ILE CG1 C 27.667 . . 52 31 6 ILE CG2 C 16.186 . . 53 31 6 ILE CD1 C 11.135 . . 54 31 6 ILE N N 116.899 . . 55 32 7 ILE H H 7.881 . . 56 32 7 ILE HA H 3.847 . . 57 32 7 ILE HB H 1.941 . . 58 32 7 ILE HG12 H 1.268 . . 59 32 7 ILE HG13 H 1.710 . . 60 32 7 ILE HG2 H 0.954 . . 61 32 7 ILE HD1 H 0.883 . . 62 32 7 ILE CA C 64.109 . . 63 32 7 ILE CB C 36.982 . . 64 32 7 ILE CG1 C 27.985 . . 65 32 7 ILE CG2 C 15.879 . . 66 32 7 ILE CD1 C 11.046 . . 67 32 7 ILE N N 119.979 . . 68 33 8 GLY H H 7.932 . . 69 33 8 GLY HA2 H 3.816 . . 70 33 8 GLY HA3 H 3.847 . . 71 33 8 GLY CA C 46.423 . . 72 33 8 GLY N N 105.184 . . 73 34 9 LEU H H 7.880 . . 74 34 9 LEU HA H 4.252 . . 75 34 9 LEU HB2 H 2.012 . . 76 34 9 LEU HB3 H 1.646 . . 77 34 9 LEU HG H 1.846 . . 78 34 9 LEU HD1 H 0.942 . . 79 34 9 LEU HD2 H 0.910 . . 80 34 9 LEU CA C 57.023 . . 81 34 9 LEU CB C 41.380 . . 82 34 9 LEU CG C 26.106 . . 83 34 9 LEU CD1 C 23.481 . . 84 34 9 LEU CD2 C 21.906 . . 85 34 9 LEU N N 122.114 . . 86 35 10 MET H H 8.239 . . 87 35 10 MET HA H 4.264 . . 88 35 10 MET HB2 H 2.369 . . 89 35 10 MET HB3 H 2.187 . . 90 35 10 MET HG2 H 2.787 . . 91 35 10 MET HG3 H 2.579 . . 92 35 10 MET CA C 58.017 . . 93 35 10 MET CB C 31.890 . . 94 35 10 MET CG C 31.420 . . 95 35 10 MET N N 119.756 . . 96 36 11 VAL H H 8.638 . . 97 36 11 VAL HA H 3.799 . . 98 36 11 VAL HB H 2.171 . . 99 36 11 VAL HG1 H 1.084 . . 100 36 11 VAL HG2 H 0.967 . . 101 36 11 VAL CA C 65.450 . . 102 36 11 VAL CB C 31.265 . . 103 36 11 VAL CG1 C 21.103 . . 104 36 11 VAL CG2 C 19.737 . . 105 36 11 VAL N N 119.004 . . 106 37 12 GLY H H 8.161 . . 107 37 12 GLY HA2 H 3.894 . . 108 37 12 GLY HA3 H 3.834 . . 109 37 12 GLY CA C 46.387 . . 110 37 12 GLY N N 106.405 . . 111 38 13 GLY H H 7.902 . . 112 38 13 GLY HA2 H 3.937 . . 113 38 13 GLY HA3 H 3.938 . . 114 38 13 GLY CA C 46.369 . . 115 38 13 GLY N N 105.966 . . 116 39 14 VAL H H 7.756 . . 117 39 14 VAL HA H 3.853 . . 118 39 14 VAL HB H 2.383 . . 119 39 14 VAL HG1 H 1.124 . . 120 39 14 VAL HG2 H 0.998 . . 121 39 14 VAL CA C 65.510 . . 122 39 14 VAL CB C 31.127 . . 123 39 14 VAL CG1 C 21.097 . . 124 39 14 VAL CG2 C 19.835 . . 125 39 14 VAL N N 121.862 . . 126 40 15 VAL H H 8.266 . . 127 40 15 VAL HA H 3.595 . . 128 40 15 VAL HB H 2.350 . . 129 40 15 VAL HG1 H 1.088 . . 130 40 15 VAL HG2 H 0.983 . . 131 40 15 VAL CA C 66.889 . . 132 40 15 VAL CB C 30.905 . . 133 40 15 VAL CG1 C 21.103 . . 134 40 15 VAL CG2 C 19.786 . . 135 40 15 VAL N N 124.151 . . 136 41 16 ILE H H 8.214 . . 137 41 16 ILE HA H 3.801 . . 138 41 16 ILE HB H 1.955 . . 139 41 16 ILE HG12 H 1.270 . . 140 41 16 ILE HG13 H 1.754 . . 141 41 16 ILE HG2 H 0.980 . . 142 41 16 ILE HD1 H 0.865 . . 143 41 16 ILE CA C 64.393 . . 144 41 16 ILE CB C 36.991 . . 145 41 16 ILE CG1 C 28.208 . . 146 41 16 ILE CG2 C 16.111 . . 147 41 16 ILE CD1 C 10.813 . . 148 41 16 ILE N N 119.307 . . 149 42 17 ALA H H 8.033 . . 150 42 17 ALA HA H 4.065 . . 151 42 17 ALA HB H 1.552 . . 152 42 17 ALA CA C 55.086 . . 153 42 17 ALA CB C 16.950 . . 154 42 17 ALA N N 120.228 . . 155 43 18 THR H H 8.077 . . 156 43 18 THR HA H 3.887 . . 157 43 18 THR HB H 4.511 . . 158 43 18 THR HG2 H 1.288 . . 159 43 18 THR CA C 66.715 . . 160 43 18 THR CB C 68.317 . . 161 43 18 THR CG2 C 19.491 . . 162 43 18 THR N N 112.421 . . 163 44 19 MET H H 8.268 . . 164 44 19 MET HA H 4.207 . . 165 44 19 MET HB2 H 2.409 . . 166 44 19 MET HB3 H 2.150 . . 167 44 19 MET HG2 H 2.809 . . 168 44 19 MET HG3 H 2.588 . . 169 44 19 MET CA C 58.263 . . 170 44 19 MET CG C 31.419 . . 171 44 19 MET N N 119.940 . . 172 45 20 ILE H H 8.512 . . 173 45 20 ILE HA H 3.661 . . 174 45 20 ILE HB H 2.147 . . 175 45 20 ILE HG12 H 1.082 . . 176 45 20 ILE HG13 H 1.925 . . 177 45 20 ILE HG2 H 0.927 . . 178 45 20 ILE HD1 H 0.865 . . 179 45 20 ILE CA C 65.567 . . 180 45 20 ILE CB C 37.044 . . 181 45 20 ILE CG1 C 28.157 . . 182 45 20 ILE CG2 C 15.446 . . 183 45 20 ILE CD1 C 11.715 . . 184 45 20 ILE N N 123.350 . . 185 46 21 VAL H H 8.175 . . 186 46 21 VAL HA H 3.626 . . 187 46 21 VAL HB H 2.293 . . 188 46 21 VAL HG1 H 1.136 . . 189 46 21 VAL HG2 H 0.980 . . 190 46 21 VAL CA C 67.353 . . 191 46 21 VAL CB C 30.892 . . 192 46 21 VAL CG1 C 21.696 . . 193 46 21 VAL CG2 C 19.786 . . 194 46 21 VAL N N 120.175 . . 195 47 22 ILE H H 8.560 . . 196 47 22 ILE HA H 3.698 . . 197 47 22 ILE HB H 1.973 . . 198 47 22 ILE HG12 H 1.239 . . 199 47 22 ILE HG13 H 1.857 . . 200 47 22 ILE HG2 H 0.965 . . 201 47 22 ILE HD1 H 0.864 . . 202 47 22 ILE CA C 64.841 . . 203 47 22 ILE CB C 36.993 . . 204 47 22 ILE CG1 C 28.230 . . 205 47 22 ILE CG2 C 15.965 . . 206 47 22 ILE CD1 C 11.647 . . 207 47 22 ILE N N 117.674 . . 208 48 23 THR H H 7.978 . . 209 48 23 THR HA H 3.853 . . 210 48 23 THR HB H 4.560 . . 211 48 23 THR HG2 H 1.253 . . 212 48 23 THR CA C 67.281 . . 213 48 23 THR CB C 68.052 . . 214 48 23 THR CG2 C 19.454 . . 215 48 23 THR N N 116.099 . . 216 49 24 LEU H H 8.476 . . 217 49 24 LEU HA H 4.106 . . 218 49 24 LEU HB2 H 2.129 . . 219 49 24 LEU HB3 H 1.516 . . 220 49 24 LEU HG H 1.981 . . 221 49 24 LEU HD1 H 0.902 . . 222 49 24 LEU CA C 57.976 . . 223 49 24 LEU CB C 40.997 . . 224 49 24 LEU CG C 25.914 . . 225 49 24 LEU CD1 C 23.946 . . 226 49 24 LEU CD2 C 21.434 . . 227 49 24 LEU N N 121.651 . . 228 50 25 VAL H H 8.635 . . 229 50 25 VAL HA H 3.611 . . 230 50 25 VAL HB H 2.334 . . 231 50 25 VAL HG1 H 1.105 . . 232 50 25 VAL HG2 H 0.984 . . 233 50 25 VAL CA C 66.565 . . 234 50 25 VAL CB C 30.905 . . 235 50 25 VAL CG1 C 21.643 . . 236 50 25 VAL CG2 C 19.786 . . 237 50 25 VAL N N 120.038 . . 238 51 26 MET H H 8.537 . . 239 51 26 MET HA H 4.208 . . 240 51 26 MET HB2 H 2.433 . . 241 51 26 MET HB3 H 2.112 . . 242 51 26 MET HG2 H 2.678 . . 243 51 26 MET HG3 H 2.806 . . 244 51 26 MET CA C 58.051 . . 245 51 26 MET CB C 31.047 . . 246 51 26 MET CG C 31.938 . . 247 51 26 MET N N 118.793 . . 248 52 27 LEU H H 8.540 . . 249 52 27 LEU HA H 4.147 . . 250 52 27 LEU HB2 H 1.563 . . 251 52 27 LEU HB3 H 2.013 . . 252 52 27 LEU HG H 1.942 . . 253 52 27 LEU HD1 H 0.906 . . 254 52 27 LEU HD2 H 0.889 . . 255 52 27 LEU CA C 57.162 . . 256 52 27 LEU CB C 41.371 . . 257 52 27 LEU CG C 25.986 . . 258 52 27 LEU CD1 C 23.946 . . 259 52 27 LEU CD2 C 21.609 . . 260 52 27 LEU N N 119.678 . . 261 53 28 LYS H H 8.197 . . 262 53 28 LYS HA H 4.129 . . 263 53 28 LYS HB2 H 2.076 . . 264 53 28 LYS HB3 H 1.991 . . 265 53 28 LYS HG2 H 1.529 . . 266 53 28 LYS HG3 H 1.627 . . 267 53 28 LYS HD2 H 1.722 . . 268 53 28 LYS HD3 H 1.722 . . 269 53 28 LYS HE2 H 2.995 . . 270 53 28 LYS HE3 H 2.995 . . 271 53 28 LYS CA C 57.654 . . 272 53 28 LYS CB C 31.325 . . 273 53 28 LYS CG C 24.201 . . 274 53 28 LYS CD C 28.234 . . 275 53 28 LYS CE C 41.637 . . 276 53 28 LYS N N 119.307 . . 277 54 29 LYS H H 8.245 . . 278 54 29 LYS HA H 4.182 . . 279 54 29 LYS HB2 H 1.995 . . 280 54 29 LYS HB3 H 1.956 . . 281 54 29 LYS HG2 H 1.645 . . 282 54 29 LYS HG3 H 1.521 . . 283 54 29 LYS HD2 H 1.711 . . 284 54 29 LYS HD3 H 1.711 . . 285 54 29 LYS HE2 H 2.995 . . 286 54 29 LYS HE3 H 2.995 . . 287 54 29 LYS CA C 57.221 . . 288 54 29 LYS CB C 31.724 . . 289 54 29 LYS CG C 24.201 . . 290 54 29 LYS CD C 28.234 . . 291 54 29 LYS CE C 41.637 . . 292 54 29 LYS N N 118.588 . . 293 55 30 LYS H H 8.002 . . 294 55 30 LYS HA H 4.229 . . 295 55 30 LYS HB2 H 1.950 . . 296 55 30 LYS HB3 H 1.949 . . 297 55 30 LYS HG2 H 1.601 . . 298 55 30 LYS HG3 H 1.525 . . 299 55 30 LYS HD2 H 1.721 . . 300 55 30 LYS HD3 H 1.721 . . 301 55 30 LYS HE2 H 2.995 . . 302 55 30 LYS HE3 H 2.995 . . 303 55 30 LYS CA C 56.178 . . 304 55 30 LYS CB C 32.021 . . 305 55 30 LYS CG C 24.013 . . 306 55 30 LYS CD C 28.234 . . 307 55 30 LYS CE C 41.637 . . 308 55 30 LYS N N 119.081 . . stop_ save_