################################### # 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 50918 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Ile_delta_methyl_Chemical_shift_assignment _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-13C HMQC' . . . 50918 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 . . 50918 1 2 $software_2 . . 50918 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 33 33 ILE HD11 H 1 0.436 . . . . . . . . 34 I QD1 . 50918 1 2 . 1 . 1 33 33 ILE HD12 H 1 0.436 . . . . . . . . 34 I QD1 . 50918 1 3 . 1 . 1 33 33 ILE HD13 H 1 0.436 . . . . . . . . 34 I QD1 . 50918 1 4 . 1 . 1 33 33 ILE CD1 C 13 14.027 . . . . . . . . 34 I CD1 . 50918 1 5 . 1 . 1 63 63 ILE HD11 H 1 0.649 . . . . . . . . 64 I QD1 . 50918 1 6 . 1 . 1 63 63 ILE HD12 H 1 0.649 . . . . . . . . 64 I QD1 . 50918 1 7 . 1 . 1 63 63 ILE HD13 H 1 0.649 . . . . . . . . 64 I QD1 . 50918 1 8 . 1 . 1 63 63 ILE CD1 C 13 13.876 . . . . . . . . 64 I CD1 . 50918 1 9 . 1 . 1 70 70 ILE HD11 H 1 0.287 . . . . . . . . 71 I QD1 . 50918 1 10 . 1 . 1 70 70 ILE HD12 H 1 0.287 . . . . . . . . 71 I QD1 . 50918 1 11 . 1 . 1 70 70 ILE HD13 H 1 0.287 . . . . . . . . 71 I QD1 . 50918 1 12 . 1 . 1 70 70 ILE CD1 C 13 13.960 . . . . . . . . 71 I CD1 . 50918 1 13 . 1 . 1 74 74 ILE HD11 H 1 0.740 . . . . . . . . 75 I QD1 . 50918 1 14 . 1 . 1 74 74 ILE HD12 H 1 0.740 . . . . . . . . 75 I QD1 . 50918 1 15 . 1 . 1 74 74 ILE HD13 H 1 0.740 . . . . . . . . 75 I QD1 . 50918 1 16 . 1 . 1 74 74 ILE CD1 C 13 10.910 . . . . . . . . 75 I CD1 . 50918 1 17 . 1 . 1 84 84 ILE HD11 H 1 0.481 . . . . . . . . 85 I QD1 . 50918 1 18 . 1 . 1 84 84 ILE HD12 H 1 0.481 . . . . . . . . 85 I QD1 . 50918 1 19 . 1 . 1 84 84 ILE HD13 H 1 0.481 . . . . . . . . 85 I QD1 . 50918 1 20 . 1 . 1 84 84 ILE CD1 C 13 12.156 . . . . . . . . 85 I CD1 . 50918 1 21 . 1 . 1 121 121 ILE HD11 H 1 1.079 . . . . . . . . 122 I QD1 . 50918 1 22 . 1 . 1 121 121 ILE HD12 H 1 1.079 . . . . . . . . 122 I QD1 . 50918 1 23 . 1 . 1 121 121 ILE HD13 H 1 1.079 . . . . . . . . 122 I QD1 . 50918 1 24 . 1 . 1 121 121 ILE CD1 C 13 16.376 . . . . . . . . 122 I CD1 . 50918 1 25 . 1 . 1 150 150 ILE HD11 H 1 0.702 . . . . . . . . 151 I QD1 . 50918 1 26 . 1 . 1 150 150 ILE HD12 H 1 0.702 . . . . . . . . 151 I QD1 . 50918 1 27 . 1 . 1 150 150 ILE HD13 H 1 0.702 . . . . . . . . 151 I QD1 . 50918 1 28 . 1 . 1 150 150 ILE CD1 C 13 16.643 . . . . . . . . 151 I CD1 . 50918 1 29 . 1 . 1 164 164 ILE HD11 H 1 0.476 . . . . . . . . 165 I QD1 . 50918 1 30 . 1 . 1 164 164 ILE HD12 H 1 0.476 . . . . . . . . 165 I QD1 . 50918 1 31 . 1 . 1 164 164 ILE HD13 H 1 0.476 . . . . . . . . 165 I QD1 . 50918 1 32 . 1 . 1 164 164 ILE CD1 C 13 16.266 . . . . . . . . 165 I CD1 . 50918 1 33 . 1 . 1 174 174 ILE HD11 H 1 0.671 . . . . . . . . 175 I QD1 . 50918 1 34 . 1 . 1 174 174 ILE HD12 H 1 0.671 . . . . . . . . 175 I QD1 . 50918 1 35 . 1 . 1 174 174 ILE HD13 H 1 0.671 . . . . . . . . 175 I QD1 . 50918 1 36 . 1 . 1 174 174 ILE CD1 C 13 14.292 . . . . . . . . 175 I CD1 . 50918 1 37 . 1 . 1 191 191 ILE HD11 H 1 0.129 . . . . . . . . 192 I QD1 . 50918 1 38 . 1 . 1 191 191 ILE HD12 H 1 0.129 . . . . . . . . 192 I QD1 . 50918 1 39 . 1 . 1 191 191 ILE HD13 H 1 0.129 . . . . . . . . 192 I QD1 . 50918 1 40 . 1 . 1 191 191 ILE CD1 C 13 13.212 . . . . . . . . 192 I CD1 . 50918 1 41 . 1 . 1 207 207 ILE HD11 H 1 0.820 . . . . . . . . 208 I QD1 . 50918 1 42 . 1 . 1 207 207 ILE HD12 H 1 0.820 . . . . . . . . 208 I QD1 . 50918 1 43 . 1 . 1 207 207 ILE HD13 H 1 0.820 . . . . . . . . 208 I QD1 . 50918 1 44 . 1 . 1 207 207 ILE CD1 C 13 12.936 . . . . . . . . 208 I CD1 . 50918 1 45 . 1 . 1 211 211 ILE HD11 H 1 -0.014 . . . . . . . . 212 I QD1 . 50918 1 46 . 1 . 1 211 211 ILE HD12 H 1 -0.014 . . . . . . . . 212 I QD1 . 50918 1 47 . 1 . 1 211 211 ILE HD13 H 1 -0.014 . . . . . . . . 212 I QD1 . 50918 1 48 . 1 . 1 211 211 ILE CD1 C 13 13.733 . . . . . . . . 212 I CD1 . 50918 1 49 . 1 . 1 247 247 ILE HD11 H 1 0.359 . . . . . . . . 248 I QD1 . 50918 1 50 . 1 . 1 247 247 ILE HD12 H 1 0.359 . . . . . . . . 248 I QD1 . 50918 1 51 . 1 . 1 247 247 ILE HD13 H 1 0.359 . . . . . . . . 248 I QD1 . 50918 1 52 . 1 . 1 247 247 ILE CD1 C 13 13.501 . . . . . . . . 248 I CD1 . 50918 1 53 . 1 . 1 249 249 ILE HD11 H 1 0.460 . . . . . . . . 250 I QD1 . 50918 1 54 . 1 . 1 249 249 ILE HD12 H 1 0.460 . . . . . . . . 250 I QD1 . 50918 1 55 . 1 . 1 249 249 ILE HD13 H 1 0.460 . . . . . . . . 250 I QD1 . 50918 1 56 . 1 . 1 249 249 ILE CD1 C 13 13.418 . . . . . . . . 250 I CD1 . 50918 1 57 . 1 . 1 273 273 ILE HD11 H 1 0.340 . . . . . . . . 274 I QD1 . 50918 1 58 . 1 . 1 273 273 ILE HD12 H 1 0.340 . . . . . . . . 274 I QD1 . 50918 1 59 . 1 . 1 273 273 ILE HD13 H 1 0.340 . . . . . . . . 274 I QD1 . 50918 1 60 . 1 . 1 273 273 ILE CD1 C 13 13.724 . . . . . . . . 274 I CD1 . 50918 1 61 . 1 . 1 281 281 ILE HD11 H 1 0.067 . . . . . . . . 282 I QD1 . 50918 1 62 . 1 . 1 281 281 ILE HD12 H 1 0.067 . . . . . . . . 282 I QD1 . 50918 1 63 . 1 . 1 281 281 ILE HD13 H 1 0.067 . . . . . . . . 282 I QD1 . 50918 1 64 . 1 . 1 281 281 ILE CD1 C 13 13.111 . . . . . . . . 282 I CD1 . 50918 1 65 . 1 . 1 288 288 ILE HD11 H 1 0.466 . . . . . . . . 289 I QD1 . 50918 1 66 . 1 . 1 288 288 ILE HD12 H 1 0.466 . . . . . . . . 289 I QD1 . 50918 1 67 . 1 . 1 288 288 ILE HD13 H 1 0.466 . . . . . . . . 289 I QD1 . 50918 1 68 . 1 . 1 288 288 ILE CD1 C 13 14.491 . . . . . . . . 289 I CD1 . 50918 1 69 . 1 . 1 316 316 ILE HD11 H 1 0.879 . . . . . . . . 317 I QD1 . 50918 1 70 . 1 . 1 316 316 ILE HD12 H 1 0.879 . . . . . . . . 317 I QD1 . 50918 1 71 . 1 . 1 316 316 ILE HD13 H 1 0.879 . . . . . . . . 317 I QD1 . 50918 1 72 . 1 . 1 316 316 ILE CD1 C 13 12.108 . . . . . . . . 317 I CD1 . 50918 1 73 . 1 . 1 326 326 ILE HD11 H 1 0.331 . . . . . . . . 327 I QD1 . 50918 1 74 . 1 . 1 326 326 ILE HD12 H 1 0.331 . . . . . . . . 327 I QD1 . 50918 1 75 . 1 . 1 326 326 ILE HD13 H 1 0.331 . . . . . . . . 327 I QD1 . 50918 1 76 . 1 . 1 326 326 ILE CD1 C 13 13.292 . . . . . . . . 327 I CD1 . 50918 1 77 . 1 . 1 328 328 ILE HD11 H 1 0.575 . . . . . . . . 329 I QD1 . 50918 1 78 . 1 . 1 328 328 ILE HD12 H 1 0.575 . . . . . . . . 329 I QD1 . 50918 1 79 . 1 . 1 328 328 ILE HD13 H 1 0.575 . . . . . . . . 329 I QD1 . 50918 1 80 . 1 . 1 328 328 ILE CD1 C 13 9.547 . . . . . . . . 329 I CD1 . 50918 1 81 . 1 . 1 329 329 ILE HD11 H 1 0.673 . . . . . . . . 330 I QD1 . 50918 1 82 . 1 . 1 329 329 ILE HD12 H 1 0.673 . . . . . . . . 330 I QD1 . 50918 1 83 . 1 . 1 329 329 ILE HD13 H 1 0.673 . . . . . . . . 330 I QD1 . 50918 1 84 . 1 . 1 329 329 ILE CD1 C 13 13.685 . . . . . . . . 330 I CD1 . 50918 1 85 . 1 . 1 340 340 ILE HD11 H 1 0.904 . . . . . . . . 341 I QD1 . 50918 1 86 . 1 . 1 340 340 ILE HD12 H 1 0.904 . . . . . . . . 341 I QD1 . 50918 1 87 . 1 . 1 340 340 ILE HD13 H 1 0.904 . . . . . . . . 341 I QD1 . 50918 1 88 . 1 . 1 340 340 ILE CD1 C 13 14.352 . . . . . . . . 341 I CD1 . 50918 1 89 . 1 . 1 344 344 ILE HD11 H 1 0.626 . . . . . . . . 345 I QD1 . 50918 1 90 . 1 . 1 344 344 ILE HD12 H 1 0.626 . . . . . . . . 345 I QD1 . 50918 1 91 . 1 . 1 344 344 ILE HD13 H 1 0.626 . . . . . . . . 345 I QD1 . 50918 1 92 . 1 . 1 344 344 ILE CD1 C 13 14.412 . . . . . . . . 345 I CD1 . 50918 1 93 . 1 . 1 356 356 ILE HD11 H 1 0.964 . . . . . . . . 357 I QD1 . 50918 1 94 . 1 . 1 356 356 ILE HD12 H 1 0.964 . . . . . . . . 357 I QD1 . 50918 1 95 . 1 . 1 356 356 ILE HD13 H 1 0.964 . . . . . . . . 357 I QD1 . 50918 1 96 . 1 . 1 356 356 ILE CD1 C 13 15.271 . . . . . . . . 357 I CD1 . 50918 1 stop_ save_