################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52060 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NMR chemical shift of 310-350 5M to A in TDP-43 Mutant' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52060 1 2 '3D CBCA(CO)NH' . . . 52060 1 4 '3D CBCACONH' . . . 52060 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52060 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 47 47 GLY H H 1 8.311 . . . . . . . . 310 G HN . 52060 1 2 . 1 . 1 47 47 GLY CA C 13 45.299 . . . . . . . . 310 G CA . 52060 1 3 . 1 . 1 47 47 GLY N N 15 108.781 . . . . . . . . 310 G N . 52060 1 4 . 1 . 1 48 48 MET H H 1 8.204 . . . . . . . . 311 M HN . 52060 1 5 . 1 . 1 48 48 MET CA C 13 55.483 . . . . . . . . 311 M CA . 52060 1 6 . 1 . 1 48 48 MET CB C 13 32.882 . . . . . . . . 311 M CB . 52060 1 7 . 1 . 1 48 48 MET N N 15 119.399 . . . . . . . . 311 M N . 52060 1 8 . 1 . 1 49 49 ASN H H 1 8.347 . . . . . . . . 312 N HN . 52060 1 9 . 1 . 1 49 49 ASN CA C 13 53.047 . . . . . . . . 312 N CA . 52060 1 10 . 1 . 1 49 49 ASN CB C 13 38.796 . . . . . . . . 312 N CB . 52060 1 11 . 1 . 1 49 49 ASN N N 15 119.407 . . . . . . . . 312 N N . 52060 1 12 . 1 . 1 50 50 PHE H H 1 8.222 . . . . . . . . 313 F HN . 52060 1 13 . 1 . 1 50 50 PHE CA C 13 58.180 . . . . . . . . 313 F CA . 52060 1 14 . 1 . 1 50 50 PHE CB C 13 39.178 . . . . . . . . 313 F CB . 52060 1 15 . 1 . 1 50 50 PHE N N 15 120.861 . . . . . . . . 313 F N . 52060 1 16 . 1 . 1 51 51 GLY H H 1 8.303 . . . . . . . . 314 G HN . 52060 1 17 . 1 . 1 51 51 GLY CA C 13 45.431 . . . . . . . . 314 G CA . 52060 1 18 . 1 . 1 51 51 GLY N N 15 110.042 . . . . . . . . 314 G N . 52060 1 19 . 1 . 1 52 52 ALA H H 1 8.017 . . . . . . . . 315 A HN . 52060 1 20 . 1 . 1 52 52 ALA CA C 13 52.705 . . . . . . . . 315 A CA . 52060 1 21 . 1 . 1 52 52 ALA CB C 13 19.056 . . . . . . . . 315 A CB . 52060 1 22 . 1 . 1 52 52 ALA N N 15 123.597 . . . . . . . . 315 A N . 52060 1 23 . 1 . 1 53 53 PHE H H 1 8.080 . . . . . . . . 316 F HN . 52060 1 24 . 1 . 1 53 53 PHE CA C 13 57.587 . . . . . . . . 316 F CA . 52060 1 25 . 1 . 1 53 53 PHE CB C 13 39.525 . . . . . . . . 316 F CB . 52060 1 26 . 1 . 1 53 53 PHE N N 15 118.363 . . . . . . . . 316 F N . 52060 1 27 . 1 . 1 54 54 SER H H 1 8.046 . . . . . . . . 317 S HN . 52060 1 28 . 1 . 1 54 54 SER CA C 13 58.222 . . . . . . . . 317 S CA . 52060 1 29 . 1 . 1 54 54 SER CB C 13 64.096 . . . . . . . . 317 S CB . 52060 1 30 . 1 . 1 54 54 SER N N 15 116.757 . . . . . . . . 317 S N . 52060 1 31 . 1 . 1 55 55 ILE H H 1 8.058 . . . . . . . . 318 I HN . 52060 1 32 . 1 . 1 55 55 ILE CA C 13 61.089 . . . . . . . . 318 I CA . 52060 1 33 . 1 . 1 55 55 ILE CB C 13 38.881 . . . . . . . . 318 I CB . 52060 1 34 . 1 . 1 55 55 ILE N N 15 121.685 . . . . . . . . 318 I N . 52060 1 35 . 1 . 1 56 56 ASN H H 1 8.410 . . . . . . . . 319 N HN . 52060 1 36 . 1 . 1 56 56 ASN CA C 13 51.116 . . . . . . . . 319 N CA . 52060 1 37 . 1 . 1 56 56 ASN CB C 13 38.821 . . . . . . . . 319 N CB . 52060 1 38 . 1 . 1 56 56 ASN N N 15 123.190 . . . . . . . . 319 N N . 52060 1 39 . 1 . 1 57 57 PRO CA C 13 64.361 . . . . . . . . 320 P CA . 52060 1 40 . 1 . 1 57 57 PRO CB C 13 31.995 . . . . . . . . 320 P CB . 52060 1 41 . 1 . 1 58 58 ALA H H 1 8.150 . . . . . . . . 321 A HN . 52060 1 42 . 1 . 1 58 58 ALA CA C 13 53.512 . . . . . . . . 321 A CA . 52060 1 43 . 1 . 1 58 58 ALA CB C 13 18.551 . . . . . . . . 321 A CB . 52060 1 44 . 1 . 1 58 58 ALA N N 15 121.863 . . . . . . . . 321 A N . 52060 1 45 . 1 . 1 59 59 ALA H H 1 7.907 . . . . . . . . 322 A HN . 52060 1 46 . 1 . 1 59 59 ALA CA C 13 53.452 . . . . . . . . 322 A CA . 52060 1 47 . 1 . 1 59 59 ALA CB C 13 18.650 . . . . . . . . 322 A CB . 52060 1 48 . 1 . 1 59 59 ALA N N 15 122.552 . . . . . . . . 322 A N . 52060 1 49 . 1 . 1 60 60 ALA H H 1 8.092 . . . . . . . . 323 A HN . 52060 1 50 . 1 . 1 60 60 ALA CA C 13 53.708 . . . . . . . . 323 A CA . 52060 1 51 . 1 . 1 60 60 ALA CB C 13 18.461 . . . . . . . . 323 A CB . 52060 1 52 . 1 . 1 60 60 ALA N N 15 121.966 . . . . . . . . 323 A N . 52060 1 53 . 1 . 1 61 61 ALA H H 1 8.094 . . . . . . . . 324 A HN . 52060 1 54 . 1 . 1 61 61 ALA CA C 13 53.637 . . . . . . . . 324 A CA . 52060 1 55 . 1 . 1 61 61 ALA CB C 13 18.599 . . . . . . . . 324 A CB . 52060 1 56 . 1 . 1 61 61 ALA N N 15 122.572 . . . . . . . . 324 A N . 52060 1 57 . 1 . 1 62 62 ALA H H 1 8.023 . . . . . . . . 325 A HN . 52060 1 58 . 1 . 1 62 62 ALA CA C 13 53.678 . . . . . . . . 325 A CA . 52060 1 59 . 1 . 1 62 62 ALA CB C 13 18.526 . . . . . . . . 325 A CB . 52060 1 60 . 1 . 1 62 62 ALA N N 15 122.161 . . . . . . . . 325 A N . 52060 1 61 . 1 . 1 63 63 ALA H H 1 8.025 . . . . . . . . 326 A HN . 52060 1 62 . 1 . 1 63 63 ALA CA C 13 53.658 . . . . . . . . 326 A CA . 52060 1 63 . 1 . 1 63 63 ALA CB C 13 18.510 . . . . . . . . 326 A CB . 52060 1 64 . 1 . 1 63 63 ALA N N 15 122.125 . . . . . . . . 326 A N . 52060 1 65 . 1 . 1 64 64 GLN H H 1 8.049 . . . . . . . . 327 Q HN . 52060 1 66 . 1 . 1 64 64 GLN CA C 13 57.095 . . . . . . . . 327 Q CA . 52060 1 67 . 1 . 1 64 64 GLN CB C 13 28.823 . . . . . . . . 327 Q CB . 52060 1 68 . 1 . 1 64 64 GLN N N 15 118.412 . . . . . . . . 327 Q N . 52060 1 69 . 1 . 1 65 65 ALA H H 1 8.083 . . . . . . . . 328 A HN . 52060 1 70 . 1 . 1 65 65 ALA CA C 13 53.611 . . . . . . . . 328 A CA . 52060 1 71 . 1 . 1 65 65 ALA CB C 13 18.426 . . . . . . . . 328 A CB . 52060 1 72 . 1 . 1 65 65 ALA N N 15 123.426 . . . . . . . . 328 A N . 52060 1 73 . 1 . 1 66 66 ALA H H 1 7.958 . . . . . . . . 329 A HN . 52060 1 74 . 1 . 1 66 66 ALA CA C 13 53.234 . . . . . . . . 329 A CA . 52060 1 75 . 1 . 1 66 66 ALA CB C 13 18.591 . . . . . . . . 329 A CB . 52060 1 76 . 1 . 1 66 66 ALA N N 15 121.415 . . . . . . . . 329 A N . 52060 1 77 . 1 . 1 67 67 LEU H H 1 7.875 . . . . . . . . 330 L HN . 52060 1 78 . 1 . 1 67 67 LEU CA C 13 55.886 . . . . . . . . 330 L CA . 52060 1 79 . 1 . 1 67 67 LEU CB C 13 42.238 . . . . . . . . 330 L CB . 52060 1 80 . 1 . 1 67 67 LEU N N 15 120.067 . . . . . . . . 330 L N . 52060 1 81 . 1 . 1 68 68 GLN H H 1 8.095 . . . . . . . . 331 Q HN . 52060 1 82 . 1 . 1 68 68 GLN CA C 13 56.426 . . . . . . . . 331 Q CA . 52060 1 83 . 1 . 1 68 68 GLN CB C 13 28.992 . . . . . . . . 331 Q CB . 52060 1 84 . 1 . 1 68 68 GLN N N 15 119.545 . . . . . . . . 331 Q N . 52060 1 85 . 1 . 1 69 69 SER H H 1 8.156 . . . . . . . . 332 S HN . 52060 1 86 . 1 . 1 69 69 SER CA C 13 58.915 . . . . . . . . 332 S CA . 52060 1 87 . 1 . 1 69 69 SER CB C 13 63.780 . . . . . . . . 332 S CB . 52060 1 88 . 1 . 1 69 69 SER N N 15 115.834 . . . . . . . . 332 S N . 52060 1 89 . 1 . 1 70 70 SER H H 1 8.135 . . . . . . . . 333 S HN . 52060 1 90 . 1 . 1 70 70 SER CA C 13 58.867 . . . . . . . . 333 S CA . 52060 1 91 . 1 . 1 70 70 SER CB C 13 63.784 . . . . . . . . 333 S CB . 52060 1 92 . 1 . 1 70 70 SER N N 15 117.245 . . . . . . . . 333 S N . 52060 1 93 . 1 . 1 71 71 TRP H H 1 8.060 . . . . . . . . 334 W HN . 52060 1 94 . 1 . 1 71 71 TRP CA C 13 57.642 . . . . . . . . 334 W CA . 52060 1 95 . 1 . 1 71 71 TRP CB C 13 29.473 . . . . . . . . 334 W CB . 52060 1 96 . 1 . 1 71 71 TRP N N 15 122.601 . . . . . . . . 334 W N . 52060 1 97 . 1 . 1 72 72 GLY H H 1 8.153 . . . . . . . . 335 G HN . 52060 1 98 . 1 . 1 72 72 GLY CA C 13 45.442 . . . . . . . . 335 G CA . 52060 1 99 . 1 . 1 72 72 GLY N N 15 109.985 . . . . . . . . 335 G N . 52060 1 100 . 1 . 1 73 73 ALA H H 1 8.053 . . . . . . . . 336 A HN . 52060 1 101 . 1 . 1 73 73 ALA CA C 13 52.820 . . . . . . . . 336 A CA . 52060 1 102 . 1 . 1 73 73 ALA CB C 13 19.043 . . . . . . . . 336 A CB . 52060 1 103 . 1 . 1 73 73 ALA N N 15 123.897 . . . . . . . . 336 A N . 52060 1 104 . 1 . 1 74 74 ALA H H 1 8.275 . . . . . . . . 337 A HN . 52060 1 105 . 1 . 1 74 74 ALA CA C 13 52.977 . . . . . . . . 337 A CA . 52060 1 106 . 1 . 1 74 74 ALA CB C 13 18.994 . . . . . . . . 337 A CB . 52060 1 107 . 1 . 1 74 74 ALA N N 15 122.453 . . . . . . . . 337 A N . 52060 1 108 . 1 . 1 75 75 GLY H H 1 8.219 . . . . . . . . 338 G HN . 52060 1 109 . 1 . 1 75 75 GLY CA C 13 45.419 . . . . . . . . 338 G CA . 52060 1 110 . 1 . 1 75 75 GLY N N 15 107.703 . . . . . . . . 338 G N . 52060 1 111 . 1 . 1 76 76 ALA H H 1 8.034 . . . . . . . . 339 A HN . 52060 1 112 . 1 . 1 76 76 ALA CA C 13 52.920 . . . . . . . . 339 A CA . 52060 1 113 . 1 . 1 76 76 ALA CB C 13 19.023 . . . . . . . . 339 A CB . 52060 1 114 . 1 . 1 76 76 ALA N N 15 123.556 . . . . . . . . 339 A N . 52060 1 115 . 1 . 1 77 77 LEU H H 1 8.102 . . . . . . . . 340 L HN . 52060 1 116 . 1 . 1 77 77 LEU CA C 13 55.471 . . . . . . . . 340 L CA . 52060 1 117 . 1 . 1 77 77 LEU CB C 13 42.254 . . . . . . . . 340 L CB . 52060 1 118 . 1 . 1 77 77 LEU N N 15 120.562 . . . . . . . . 340 L N . 52060 1 119 . 1 . 1 78 78 ALA H H 1 8.161 . . . . . . . . 341 A HN . 52060 1 120 . 1 . 1 78 78 ALA CA C 13 53.060 . . . . . . . . 341 A CA . 52060 1 121 . 1 . 1 78 78 ALA CB C 13 18.939 . . . . . . . . 341 A CB . 52060 1 122 . 1 . 1 78 78 ALA N N 15 124.056 . . . . . . . . 341 A N . 52060 1 123 . 1 . 1 79 79 SER H H 1 8.114 . . . . . . . . 342 S HN . 52060 1 124 . 1 . 1 79 79 SER CA C 13 58.727 . . . . . . . . 342 S CA . 52060 1 125 . 1 . 1 79 79 SER CB C 13 63.780 . . . . . . . . 342 S CB . 52060 1 126 . 1 . 1 79 79 SER N N 15 113.956 . . . . . . . . 342 S N . 52060 1 127 . 1 . 1 80 80 GLN H H 1 8.240 . . . . . . . . 343 Q HN . 52060 1 128 . 1 . 1 80 80 GLN CA C 13 56.175 . . . . . . . . 343 Q CA . 52060 1 129 . 1 . 1 80 80 GLN CB C 13 29.243 . . . . . . . . 343 Q CB . 52060 1 130 . 1 . 1 80 80 GLN N N 15 121.556 . . . . . . . . 343 Q N . 52060 1 131 . 1 . 1 81 81 GLN H H 1 8.286 . . . . . . . . 344 Q HN . 52060 1 132 . 1 . 1 81 81 GLN CA C 13 56.167 . . . . . . . . 344 Q CA . 52060 1 133 . 1 . 1 81 81 GLN CB C 13 29.334 . . . . . . . . 344 Q CB . 52060 1 134 . 1 . 1 81 81 GLN N N 15 120.471 . . . . . . . . 344 Q N . 52060 1 135 . 1 . 1 82 82 ASN H H 1 8.428 . . . . . . . . 345 N HN . 52060 1 136 . 1 . 1 82 82 ASN CA C 13 53.448 . . . . . . . . 345 N CA . 52060 1 137 . 1 . 1 82 82 ASN CB C 13 38.814 . . . . . . . . 345 N CB . 52060 1 138 . 1 . 1 82 82 ASN N N 15 119.329 . . . . . . . . 345 N N . 52060 1 139 . 1 . 1 83 83 GLN H H 1 8.383 . . . . . . . . 346 Q HN . 52060 1 140 . 1 . 1 83 83 GLN CA C 13 56.057 . . . . . . . . 346 Q CA . 52060 1 141 . 1 . 1 83 83 GLN CB C 13 29.372 . . . . . . . . 346 Q CB . 52060 1 142 . 1 . 1 83 83 GLN N N 15 120.725 . . . . . . . . 346 Q N . 52060 1 143 . 1 . 1 84 84 SER H H 1 8.362 . . . . . . . . 347 S HN . 52060 1 144 . 1 . 1 84 84 SER CA C 13 58.483 . . . . . . . . 347 S CA . 52060 1 145 . 1 . 1 84 84 SER CB C 13 64.118 . . . . . . . . 347 S CB . 52060 1 146 . 1 . 1 84 84 SER N N 15 116.697 . . . . . . . . 347 S N . 52060 1 147 . 1 . 1 85 85 GLY H H 1 8.213 . . . . . . . . 348 G HN . 52060 1 148 . 1 . 1 85 85 GLY CA C 13 44.722 . . . . . . . . 348 G CA . 52060 1 149 . 1 . 1 85 85 GLY N N 15 110.515 . . . . . . . . 348 G N . 52060 1 150 . 1 . 1 86 86 PRO CA C 13 63.504 . . . . . . . . 349 P CA . 52060 1 151 . 1 . 1 86 86 PRO CB C 13 32.068 . . . . . . . . 349 P CB . 52060 1 152 . 1 . 1 87 87 SER H H 1 8.465 . . . . . . . . 350 S HN . 52060 1 153 . 1 . 1 87 87 SER CA C 13 58.562 . . . . . . . . 350 S CA . 52060 1 154 . 1 . 1 87 87 SER CB C 13 64.113 . . . . . . . . 350 S CB . 52060 1 155 . 1 . 1 87 87 SER N N 15 115.914 . . . . . . . . 350 S N . 52060 1 stop_ save_