################################### # 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 27073 _Assigned_chem_shift_list.ID 1 _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 0.007 _Assigned_chem_shift_list.Chem_shift_13C_err 0.071 _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' . . . 27073 1 2 '3D 1H-13C-1H NOESY' . . . 27073 1 3 '3D 1H-13C-13C NOESY' . . . 27073 1 4 '2D 1H-13C HMQC' . . . 27073 1 5 '2D 1H-13C HMQC' . . . 27073 1 6 '2D 1H-13C HMQC' . . . 27073 1 7 '2D 1H-13C HMQC' . . . 27073 1 8 '2D 1H-13C HMQC' . . . 27073 1 9 '2D 1H-13C HMQC' . . . 27073 1 10 '2D 1H-13C HMQC' . . . 27073 1 11 '2D 1H-13C HMQC' . . . 27073 1 12 '2D 1H-13C HMQC' . . . 27073 1 13 '2D 1H-13C HMQC' . . . 27073 1 14 '2D 1H-13C HMQC' . . . 27073 1 15 '2D 1H-13C HMQC' . . . 27073 1 16 '2D 1H-13C HMQC' . . . 27073 1 17 '2D 1H-13C HMQC' . . . 27073 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 11 11 ILE HD11 H 1 0.663 0.007 . 1 . . . . 11 ILE HD1 . 27073 1 2 . 1 1 11 11 ILE HD12 H 1 0.663 0.007 . 1 . . . . 11 ILE HD1 . 27073 1 3 . 1 1 11 11 ILE HD13 H 1 0.663 0.007 . 1 . . . . 11 ILE HD1 . 27073 1 4 . 1 1 11 11 ILE CD1 C 13 13.974 0.071 . 1 . . . . 11 ILE CD1 . 27073 1 5 . 1 1 23 23 ILE HD11 H 1 0.723 0.007 . 1 . . . . 23 ILE HD1 . 27073 1 6 . 1 1 23 23 ILE HD12 H 1 0.723 0.007 . 1 . . . . 23 ILE HD1 . 27073 1 7 . 1 1 23 23 ILE HD13 H 1 0.723 0.007 . 1 . . . . 23 ILE HD1 . 27073 1 8 . 1 1 23 23 ILE CD1 C 13 12.881 0.071 . 1 . . . . 23 ILE CD1 . 27073 1 9 . 1 1 71 71 ILE HD11 H 1 0.864 0.007 . 5 . . . . 71 ILE HD1 . 27073 1 10 . 1 1 71 71 ILE HD12 H 1 0.864 0.007 . 5 . . . . 71 ILE HD1 . 27073 1 11 . 1 1 71 71 ILE HD13 H 1 0.864 0.007 . 5 . . . . 71 ILE HD1 . 27073 1 12 . 1 1 71 71 ILE CD1 C 13 12.456 0.071 . 5 . . . . 71 ILE CD1 . 27073 1 13 . 1 1 119 119 ILE HD11 H 1 0.842 0.007 . 1 . . . . 119 ILE HD1 . 27073 1 14 . 1 1 119 119 ILE HD12 H 1 0.842 0.007 . 1 . . . . 119 ILE HD1 . 27073 1 15 . 1 1 119 119 ILE HD13 H 1 0.842 0.007 . 1 . . . . 119 ILE HD1 . 27073 1 16 . 1 1 119 119 ILE CD1 C 13 14.593 0.071 . 1 . . . . 119 ILE CD1 . 27073 1 17 . 1 1 134 134 ILE HD11 H 1 0.623 0.007 . 1 . . . . 134 ILE HD1 . 27073 1 18 . 1 1 134 134 ILE HD12 H 1 0.623 0.007 . 1 . . . . 134 ILE HD1 . 27073 1 19 . 1 1 134 134 ILE HD13 H 1 0.623 0.007 . 1 . . . . 134 ILE HD1 . 27073 1 20 . 1 1 134 134 ILE CD1 C 13 13.420 0.071 . 1 . . . . 134 ILE CD1 . 27073 1 21 . 1 1 138 138 ILE HD11 H 1 1.025 0.007 . 1 . . . . 138 ILE HD1 . 27073 1 22 . 1 1 138 138 ILE HD12 H 1 1.025 0.007 . 1 . . . . 138 ILE HD1 . 27073 1 23 . 1 1 138 138 ILE HD13 H 1 1.025 0.007 . 1 . . . . 138 ILE HD1 . 27073 1 24 . 1 1 138 138 ILE CD1 C 13 14.241 0.071 . 1 . . . . 138 ILE CD1 . 27073 1 25 . 1 1 160 160 ILE HD11 H 1 0.807 0.007 . 1 . . . . 160 ILE HD1 . 27073 1 26 . 1 1 160 160 ILE HD12 H 1 0.807 0.007 . 1 . . . . 160 ILE HD1 . 27073 1 27 . 1 1 160 160 ILE HD13 H 1 0.807 0.007 . 1 . . . . 160 ILE HD1 . 27073 1 28 . 1 1 160 160 ILE CD1 C 13 12.342 0.071 . 1 . . . . 160 ILE CD1 . 27073 1 29 . 1 1 178 178 ILE HD11 H 1 0.785 0.007 . 5 . . . . 178 ILE HD1 . 27073 1 30 . 1 1 178 178 ILE HD12 H 1 0.785 0.007 . 5 . . . . 178 ILE HD1 . 27073 1 31 . 1 1 178 178 ILE HD13 H 1 0.785 0.007 . 5 . . . . 178 ILE HD1 . 27073 1 32 . 1 1 178 178 ILE CD1 C 13 14.435 0.071 . 5 . . . . 178 ILE CD1 . 27073 1 33 . 1 1 233 233 ILE HD11 H 1 0.650 0.007 . 1 . . . . 233 ILE HD1 . 27073 1 34 . 1 1 233 233 ILE HD12 H 1 0.650 0.007 . 1 . . . . 233 ILE HD1 . 27073 1 35 . 1 1 233 233 ILE HD13 H 1 0.650 0.007 . 1 . . . . 233 ILE HD1 . 27073 1 36 . 1 1 233 233 ILE CD1 C 13 12.516 0.071 . 1 . . . . 233 ILE CD1 . 27073 1 37 . 1 1 239 239 ILE HD11 H 1 0.607 0.007 . 1 . . . . 239 ILE HD1 . 27073 1 38 . 1 1 239 239 ILE HD12 H 1 0.607 0.007 . 1 . . . . 239 ILE HD1 . 27073 1 39 . 1 1 239 239 ILE HD13 H 1 0.607 0.007 . 1 . . . . 239 ILE HD1 . 27073 1 40 . 1 1 239 239 ILE CD1 C 13 13.406 0.071 . 1 . . . . 239 ILE CD1 . 27073 1 41 . 1 1 253 253 ILE HD11 H 1 0.880 0.007 . 5 . . . . 253 ILE HD1 . 27073 1 42 . 1 1 253 253 ILE HD12 H 1 0.880 0.007 . 5 . . . . 253 ILE HD1 . 27073 1 43 . 1 1 253 253 ILE HD13 H 1 0.880 0.007 . 5 . . . . 253 ILE HD1 . 27073 1 44 . 1 1 253 253 ILE CD1 C 13 14.310 0.071 . 5 . . . . 253 ILE CD1 . 27073 1 45 . 1 1 293 293 ILE HD11 H 1 0.768 0.007 . 5 . . . . 293 ILE HD1 . 27073 1 46 . 1 1 293 293 ILE HD12 H 1 0.768 0.007 . 5 . . . . 293 ILE HD1 . 27073 1 47 . 1 1 293 293 ILE HD13 H 1 0.768 0.007 . 5 . . . . 293 ILE HD1 . 27073 1 48 . 1 1 293 293 ILE CD1 C 13 13.550 0.071 . 5 . . . . 293 ILE CD1 . 27073 1 49 . 1 1 308 308 ILE HD11 H 1 0.691 0.007 . 1 . . . . 308 ILE HD1 . 27073 1 50 . 1 1 308 308 ILE HD12 H 1 0.691 0.007 . 1 . . . . 308 ILE HD1 . 27073 1 51 . 1 1 308 308 ILE HD13 H 1 0.691 0.007 . 1 . . . . 308 ILE HD1 . 27073 1 52 . 1 1 308 308 ILE CD1 C 13 9.913 0.071 . 1 . . . . 308 ILE CD1 . 27073 1 53 . 1 1 323 323 ILE HD11 H 1 0.893 0.007 . 1 . . . . 323 ILE HD1 . 27073 1 54 . 1 1 323 323 ILE HD12 H 1 0.893 0.007 . 1 . . . . 323 ILE HD1 . 27073 1 55 . 1 1 323 323 ILE HD13 H 1 0.893 0.007 . 1 . . . . 323 ILE HD1 . 27073 1 56 . 1 1 323 323 ILE CD1 C 13 13.510 0.071 . 1 . . . . 323 ILE CD1 . 27073 1 57 . 1 1 363 363 ILE HD11 H 1 0.599 0.007 . 1 . . . . 363 ILE HD1 . 27073 1 58 . 1 1 363 363 ILE HD12 H 1 0.599 0.007 . 1 . . . . 363 ILE HD1 . 27073 1 59 . 1 1 363 363 ILE HD13 H 1 0.599 0.007 . 1 . . . . 363 ILE HD1 . 27073 1 60 . 1 1 363 363 ILE CD1 C 13 12.816 0.071 . 1 . . . . 363 ILE CD1 . 27073 1 61 . 1 1 419 419 ILE HD11 H 1 0.600 0.007 . 1 . . . . 419 ILE HD1 . 27073 1 62 . 1 1 419 419 ILE HD12 H 1 0.600 0.007 . 1 . . . . 419 ILE HD1 . 27073 1 63 . 1 1 419 419 ILE HD13 H 1 0.600 0.007 . 1 . . . . 419 ILE HD1 . 27073 1 64 . 1 1 419 419 ILE CD1 C 13 13.858 0.071 . 1 . . . . 419 ILE CD1 . 27073 1 65 . 1 1 432 432 ILE HD11 H 1 0.458 0.007 . 1 . . . . 432 ILE HD1 . 27073 1 66 . 1 1 432 432 ILE HD12 H 1 0.458 0.007 . 1 . . . . 432 ILE HD1 . 27073 1 67 . 1 1 432 432 ILE HD13 H 1 0.458 0.007 . 1 . . . . 432 ILE HD1 . 27073 1 68 . 1 1 432 432 ILE CD1 C 13 11.788 0.071 . 1 . . . . 432 ILE CD1 . 27073 1 69 . 1 1 462 462 ILE HD11 H 1 0.844 0.007 . 1 . . . . 462 ILE HD1 . 27073 1 70 . 1 1 462 462 ILE HD12 H 1 0.844 0.007 . 1 . . . . 462 ILE HD1 . 27073 1 71 . 1 1 462 462 ILE HD13 H 1 0.844 0.007 . 1 . . . . 462 ILE HD1 . 27073 1 72 . 1 1 462 462 ILE CD1 C 13 14.451 0.071 . 1 . . . . 462 ILE CD1 . 27073 1 73 . 1 1 463 463 ILE HD11 H 1 0.802 0.007 . 1 . . . . 463 ILE HD1 . 27073 1 74 . 1 1 463 463 ILE HD12 H 1 0.802 0.007 . 1 . . . . 463 ILE HD1 . 27073 1 75 . 1 1 463 463 ILE HD13 H 1 0.802 0.007 . 1 . . . . 463 ILE HD1 . 27073 1 76 . 1 1 463 463 ILE CD1 C 13 14.642 0.071 . 1 . . . . 463 ILE CD1 . 27073 1 77 . 1 1 512 512 ILE HD11 H 1 0.697 0.007 . 1 . . . . 512 ILE HD1 . 27073 1 78 . 1 1 512 512 ILE HD12 H 1 0.697 0.007 . 1 . . . . 512 ILE HD1 . 27073 1 79 . 1 1 512 512 ILE HD13 H 1 0.697 0.007 . 1 . . . . 512 ILE HD1 . 27073 1 80 . 1 1 512 512 ILE CD1 C 13 13.523 0.071 . 1 . . . . 512 ILE CD1 . 27073 1 stop_ save_