################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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' . . . 25279 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 17 17 ILE HD11 H 1 1.056 . . . . . . . . 378 ILE QD1 . 25279 1 2 . 1 . 1 17 17 ILE HD12 H 1 1.056 . . . . . . . . 378 ILE QD1 . 25279 1 3 . 1 . 1 17 17 ILE HD13 H 1 1.056 . . . . . . . . 378 ILE QD1 . 25279 1 4 . 1 . 1 17 17 ILE CD1 C 13 11.968 . . . . . . . . 378 ILE CD1 . 25279 1 5 . 1 . 1 34 34 ILE HD11 H 1 0.560 . . . . . . . . 395 ILE QD1 . 25279 1 6 . 1 . 1 34 34 ILE HD12 H 1 0.560 . . . . . . . . 395 ILE QD1 . 25279 1 7 . 1 . 1 34 34 ILE HD13 H 1 0.560 . . . . . . . . 395 ILE QD1 . 25279 1 8 . 1 . 1 34 34 ILE CD1 C 13 13.550 . . . . . . . . 395 ILE CD1 . 25279 1 9 . 1 . 1 41 41 ILE HD11 H 1 1.516 . . . . . . . . 402 ILE QD1 . 25279 1 10 . 1 . 1 41 41 ILE HD12 H 1 1.516 . . . . . . . . 402 ILE QD1 . 25279 1 11 . 1 . 1 41 41 ILE HD13 H 1 1.516 . . . . . . . . 402 ILE QD1 . 25279 1 12 . 1 . 1 41 41 ILE CD1 C 13 16.069 . . . . . . . . 402 ILE CD1 . 25279 1 13 . 1 . 1 50 50 MET HE1 H 1 1.793 . . . . . . . . 411 MET QE . 25279 1 14 . 1 . 1 50 50 MET HE2 H 1 1.793 . . . . . . . . 411 MET QE . 25279 1 15 . 1 . 1 50 50 MET HE3 H 1 1.793 . . . . . . . . 411 MET QE . 25279 1 16 . 1 . 1 50 50 MET CE C 13 14.511 . . . . . . . . 411 MET CE . 25279 1 17 . 1 . 1 52 52 MET HE1 H 1 2.180 . . . . . . . . 413 MET QE . 25279 1 18 . 1 . 1 52 52 MET HE2 H 1 2.180 . . . . . . . . 413 MET QE . 25279 1 19 . 1 . 1 52 52 MET HE3 H 1 2.180 . . . . . . . . 413 MET QE . 25279 1 20 . 1 . 1 52 52 MET CE C 13 18.823 . . . . . . . . 413 MET CE . 25279 1 21 . 1 . 1 62 62 MET HE1 H 1 1.577 . . . . . . . . 423 MET QE . 25279 1 22 . 1 . 1 62 62 MET HE2 H 1 1.577 . . . . . . . . 423 MET QE . 25279 1 23 . 1 . 1 62 62 MET HE3 H 1 1.577 . . . . . . . . 423 MET QE . 25279 1 24 . 1 . 1 62 62 MET CE C 13 16.268 . . . . . . . . 423 MET CE . 25279 1 25 . 1 . 1 63 63 ILE HD11 H 1 -0.142 . . . . . . . . 424 ILE QD1 . 25279 1 26 . 1 . 1 63 63 ILE HD12 H 1 -0.142 . . . . . . . . 424 ILE QD1 . 25279 1 27 . 1 . 1 63 63 ILE HD13 H 1 -0.142 . . . . . . . . 424 ILE QD1 . 25279 1 28 . 1 . 1 63 63 ILE CD1 C 13 10.128 . . . . . . . . 424 ILE CD1 . 25279 1 29 . 1 . 1 88 88 MET HE1 H 1 2.018 . . . . . . . . 449 MET QE . 25279 1 30 . 1 . 1 88 88 MET HE2 H 1 2.018 . . . . . . . . 449 MET QE . 25279 1 31 . 1 . 1 88 88 MET HE3 H 1 2.018 . . . . . . . . 449 MET QE . 25279 1 32 . 1 . 1 88 88 MET CE C 13 17.452 . . . . . . . . 449 MET CE . 25279 1 33 . 1 . 1 128 128 ILE HD11 H 1 0.808 . . . . . . . . 489 ILE QD1 . 25279 1 34 . 1 . 1 128 128 ILE HD12 H 1 0.808 . . . . . . . . 489 ILE QD1 . 25279 1 35 . 1 . 1 128 128 ILE HD13 H 1 0.808 . . . . . . . . 489 ILE QD1 . 25279 1 36 . 1 . 1 128 128 ILE CD1 C 13 9.249 . . . . . . . . 489 ILE CD1 . 25279 1 37 . 1 . 1 129 129 MET HE1 H 1 2.092 . . . . . . . . 490 MET QE . 25279 1 38 . 1 . 1 129 129 MET HE2 H 1 2.092 . . . . . . . . 490 MET QE . 25279 1 39 . 1 . 1 129 129 MET HE3 H 1 2.092 . . . . . . . . 490 MET QE . 25279 1 40 . 1 . 1 129 129 MET CE C 13 16.479 . . . . . . . . 490 MET CE . 25279 1 41 . 1 . 1 131 131 MET HE1 H 1 2.495 . . . . . . . . 492 MET QE . 25279 1 42 . 1 . 1 131 131 MET HE2 H 1 2.495 . . . . . . . . 492 MET QE . 25279 1 43 . 1 . 1 131 131 MET HE3 H 1 2.495 . . . . . . . . 492 MET QE . 25279 1 44 . 1 . 1 131 131 MET CE C 13 17.815 . . . . . . . . 492 MET CE . 25279 1 45 . 1 . 1 139 139 ILE HD11 H 1 1.014 . . . . . . . . 500 ILE QD1 . 25279 1 46 . 1 . 1 139 139 ILE HD12 H 1 1.014 . . . . . . . . 500 ILE QD1 . 25279 1 47 . 1 . 1 139 139 ILE HD13 H 1 1.014 . . . . . . . . 500 ILE QD1 . 25279 1 48 . 1 . 1 139 139 ILE CD1 C 13 13.491 . . . . . . . . 500 ILE CD1 . 25279 1 49 . 1 . 1 156 156 ILE HD11 H 1 0.436 . . . . . . . . 517 ILE QD1 . 25279 1 50 . 1 . 1 156 156 ILE HD12 H 1 0.436 . . . . . . . . 517 ILE QD1 . 25279 1 51 . 1 . 1 156 156 ILE HD13 H 1 0.436 . . . . . . . . 517 ILE QD1 . 25279 1 52 . 1 . 1 156 156 ILE CD1 C 13 10.409 . . . . . . . . 517 ILE CD1 . 25279 1 53 . 1 . 1 161 161 MET HE1 H 1 2.257 . . . . . . . . 522 MET QE . 25279 1 54 . 1 . 1 161 161 MET HE2 H 1 2.257 . . . . . . . . 522 MET QE . 25279 1 55 . 1 . 1 161 161 MET HE3 H 1 2.257 . . . . . . . . 522 MET QE . 25279 1 56 . 1 . 1 161 161 MET CE C 13 18.694 . . . . . . . . 522 MET CE . 25279 1 57 . 1 . 1 175 175 ILE HD11 H 1 1.246 . . . . . . . . 536 ILE QD1 . 25279 1 58 . 1 . 1 175 175 ILE HD12 H 1 1.246 . . . . . . . . 536 ILE QD1 . 25279 1 59 . 1 . 1 175 175 ILE HD13 H 1 1.246 . . . . . . . . 536 ILE QD1 . 25279 1 60 . 1 . 1 175 175 ILE CD1 C 13 14.042 . . . . . . . . 536 ILE CD1 . 25279 1 61 . 1 . 1 180 180 ILE HD11 H 1 0.916 . . . . . . . . 541 ILE QD1 . 25279 1 62 . 1 . 1 180 180 ILE HD12 H 1 0.916 . . . . . . . . 541 ILE QD1 . 25279 1 63 . 1 . 1 180 180 ILE HD13 H 1 0.916 . . . . . . . . 541 ILE QD1 . 25279 1 64 . 1 . 1 180 180 ILE CD1 C 13 14.924 . . . . . . . . 541 ILE CD1 . 25279 1 65 . 1 . 1 198 198 ILE HD11 H 1 0.970 . . . . . . . . 559 ILE QD1 . 25279 1 66 . 1 . 1 198 198 ILE HD12 H 1 0.970 . . . . . . . . 559 ILE QD1 . 25279 1 67 . 1 . 1 198 198 ILE HD13 H 1 0.970 . . . . . . . . 559 ILE QD1 . 25279 1 68 . 1 . 1 198 198 ILE CD1 C 13 11.651 . . . . . . . . 559 ILE CD1 . 25279 1 69 . 1 . 1 199 199 ILE HD11 H 1 1.084 . . . . . . . . 560 ILE QD1 . 25279 1 70 . 1 . 1 199 199 ILE HD12 H 1 1.084 . . . . . . . . 560 ILE QD1 . 25279 1 71 . 1 . 1 199 199 ILE HD13 H 1 1.084 . . . . . . . . 560 ILE QD1 . 25279 1 72 . 1 . 1 199 199 ILE CD1 C 13 12.753 . . . . . . . . 560 ILE CD1 . 25279 1 73 . 1 . 1 210 210 ILE HD11 H 1 0.735 . . . . . . . . 571 ILE QD1 . 25279 1 74 . 1 . 1 210 210 ILE HD12 H 1 0.735 . . . . . . . . 571 ILE QD1 . 25279 1 75 . 1 . 1 210 210 ILE HD13 H 1 0.735 . . . . . . . . 571 ILE QD1 . 25279 1 76 . 1 . 1 210 210 ILE CD1 C 13 13.702 . . . . . . . . 571 ILE CD1 . 25279 1 77 . 1 . 1 233 233 ILE HD11 H 1 0.916 . . . . . . . . 594 ILE QD1 . 25279 1 78 . 1 . 1 233 233 ILE HD12 H 1 0.916 . . . . . . . . 594 ILE QD1 . 25279 1 79 . 1 . 1 233 233 ILE HD13 H 1 0.916 . . . . . . . . 594 ILE QD1 . 25279 1 80 . 1 . 1 233 233 ILE CD1 C 13 14.957 . . . . . . . . 594 ILE CD1 . 25279 1 81 . 1 . 1 248 248 ILE HD11 H 1 1.040 . . . . . . . . 609 ILE QD1 . 25279 1 82 . 1 . 1 248 248 ILE HD12 H 1 1.040 . . . . . . . . 609 ILE QD1 . 25279 1 83 . 1 . 1 248 248 ILE HD13 H 1 1.040 . . . . . . . . 609 ILE QD1 . 25279 1 84 . 1 . 1 248 248 ILE CD1 C 13 10.796 . . . . . . . . 609 ILE CD1 . 25279 1 85 . 1 . 1 265 265 ILE HD11 H 1 0.909 . . . . . . . . 626 ILE QD1 . 25279 1 86 . 1 . 1 265 265 ILE HD12 H 1 0.909 . . . . . . . . 626 ILE QD1 . 25279 1 87 . 1 . 1 265 265 ILE HD13 H 1 0.909 . . . . . . . . 626 ILE QD1 . 25279 1 88 . 1 . 1 265 265 ILE CD1 C 13 12.378 . . . . . . . . 626 ILE CD1 . 25279 1 89 . 1 . 1 271 271 ILE HD11 H 1 1.042 . . . . . . . . 632 ILE QD1 . 25279 1 90 . 1 . 1 271 271 ILE HD12 H 1 1.042 . . . . . . . . 632 ILE QD1 . 25279 1 91 . 1 . 1 271 271 ILE HD13 H 1 1.042 . . . . . . . . 632 ILE QD1 . 25279 1 92 . 1 . 1 271 271 ILE CD1 C 13 13.361 . . . . . . . . 632 ILE CD1 . 25279 1 93 . 1 . 1 291 291 ILE HD11 H 1 1.186 . . . . . . . . 652 ILE QD1 . 25279 1 94 . 1 . 1 291 291 ILE HD12 H 1 1.186 . . . . . . . . 652 ILE QD1 . 25279 1 95 . 1 . 1 291 291 ILE HD13 H 1 1.186 . . . . . . . . 652 ILE QD1 . 25279 1 96 . 1 . 1 291 291 ILE CD1 C 13 15.366 . . . . . . . . 652 ILE CD1 . 25279 1 97 . 1 . 1 339 339 ILE HD11 H 1 0.379 . . . . . . . . 700 ILE QD1 . 25279 1 98 . 1 . 1 339 339 ILE HD12 H 1 0.379 . . . . . . . . 700 ILE QD1 . 25279 1 99 . 1 . 1 339 339 ILE HD13 H 1 0.379 . . . . . . . . 700 ILE QD1 . 25279 1 100 . 1 . 1 339 339 ILE CD1 C 13 13.819 . . . . . . . . 700 ILE CD1 . 25279 1 101 . 1 . 1 342 342 ILE HD11 H 1 0.928 . . . . . . . . 703 ILE QD1 . 25279 1 102 . 1 . 1 342 342 ILE HD12 H 1 0.928 . . . . . . . . 703 ILE QD1 . 25279 1 103 . 1 . 1 342 342 ILE HD13 H 1 0.928 . . . . . . . . 703 ILE QD1 . 25279 1 104 . 1 . 1 342 342 ILE CD1 C 13 14.206 . . . . . . . . 703 ILE CD1 . 25279 1 105 . 1 . 1 359 359 ILE HD11 H 1 1.288 . . . . . . . . 720 ILE QD1 . 25279 1 106 . 1 . 1 359 359 ILE HD12 H 1 1.288 . . . . . . . . 720 ILE QD1 . 25279 1 107 . 1 . 1 359 359 ILE HD13 H 1 1.288 . . . . . . . . 720 ILE QD1 . 25279 1 108 . 1 . 1 359 359 ILE CD1 C 13 13.690 . . . . . . . . 720 ILE CD1 . 25279 1 109 . 1 . 1 361 361 ILE HD11 H 1 1.040 . . . . . . . . 722 ILE QD1 . 25279 1 110 . 1 . 1 361 361 ILE HD12 H 1 1.040 . . . . . . . . 722 ILE QD1 . 25279 1 111 . 1 . 1 361 361 ILE HD13 H 1 1.040 . . . . . . . . 722 ILE QD1 . 25279 1 112 . 1 . 1 361 361 ILE CD1 C 13 13.175 . . . . . . . . 722 ILE CD1 . 25279 1 113 . 1 . 1 378 378 ILE HD11 H 1 0.725 . . . . . . . . 739 ILE QD1 . 25279 1 114 . 1 . 1 378 378 ILE HD12 H 1 0.725 . . . . . . . . 739 ILE QD1 . 25279 1 115 . 1 . 1 378 378 ILE HD13 H 1 0.725 . . . . . . . . 739 ILE QD1 . 25279 1 116 . 1 . 1 378 378 ILE CD1 C 13 15.190 . . . . . . . . 739 ILE CD1 . 25279 1 stop_ save_