################################### # 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 17450 _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 . _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-1H NOESY' . . . 17450 1 2 '2D 1H-1H TOCSY' . . . 17450 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 1 1 ARG HA H 1 3.848 0.02 . 1 . . . A 1 ARG HA . 17450 1 2 . 1 1 1 1 ARG HB2 H 1 1.957 0.02 . 2 . . . A 1 ARG HB2 . 17450 1 3 . 1 1 1 1 ARG HB3 H 1 1.76 0.02 . 2 . . . A 1 ARG HB3 . 17450 1 4 . 1 1 1 1 ARG HG2 H 1 1.624 0.02 . 2 . . . A 1 ARG HG2 . 17450 1 5 . 1 1 1 1 ARG HG3 H 1 1.581 0.02 . 2 . . . A 1 ARG HG3 . 17450 1 6 . 1 1 1 1 ARG H H 1 8.695 0.02 . 1 . . . A 1 ARG H1 . 17450 1 7 . 1 1 2 2 MET H H 1 8.626 0.02 . 1 . . . A 2 MET H . 17450 1 8 . 1 1 2 2 MET HA H 1 4.287 0.02 . 1 . . . A 2 MET HA . 17450 1 9 . 1 1 2 2 MET HB2 H 1 2.026 0.02 . 2 . . . A 2 MET HB2 . 17450 1 10 . 1 1 2 2 MET HG2 H 1 2.507 0.02 . 2 . . . A 2 MET HG2 . 17450 1 11 . 1 1 2 2 MET HG3 H 1 2.418 0.02 . 2 . . . A 2 MET HG3 . 17450 1 12 . 1 1 3 3 LEU H H 1 7.861 0.02 . 1 . . . A 3 LEU H . 17450 1 13 . 1 1 3 3 LEU HA H 1 4.203 0.02 . 1 . . . A 3 LEU HA . 17450 1 14 . 1 1 3 3 LEU HB2 H 1 1.582 0.02 . 2 . . . A 3 LEU HB2 . 17450 1 15 . 1 1 3 3 LEU HG H 1 1.461 0.02 . 1 . . . A 3 LEU HG . 17450 1 16 . 1 1 3 3 LEU HD11 H 1 0.832 0.02 . 1 . . . A 3 LEU HD11 . 17450 1 17 . 1 1 3 3 LEU HD12 H 1 0.832 0.02 . 1 . . . A 3 LEU HD12 . 17450 1 18 . 1 1 3 3 LEU HD13 H 1 0.832 0.02 . 1 . . . A 3 LEU HD13 . 17450 1 19 . 1 1 3 3 LEU HD21 H 1 0.755 0.02 . 1 . . . A 3 LEU HD21 . 17450 1 20 . 1 1 3 3 LEU HD22 H 1 0.755 0.02 . 1 . . . A 3 LEU HD22 . 17450 1 21 . 1 1 3 3 LEU HD23 H 1 0.755 0.02 . 1 . . . A 3 LEU HD23 . 17450 1 22 . 1 1 4 4 LEU H H 1 7.706 0.02 . 1 . . . A 4 LEU H . 17450 1 23 . 1 1 4 4 LEU HA H 1 4.011 0.02 . 1 . . . A 4 LEU HA . 17450 1 24 . 1 1 4 4 LEU HB2 H 1 1.728 0.02 . 2 . . . A 4 LEU HB2 . 17450 1 25 . 1 1 4 4 LEU HG H 1 1.516 0.02 . 1 . . . A 4 LEU HG . 17450 1 26 . 1 1 4 4 LEU HD11 H 1 0.846 0.02 . 1 . . . A 4 LEU HD11 . 17450 1 27 . 1 1 4 4 LEU HD12 H 1 0.846 0.02 . 1 . . . A 4 LEU HD12 . 17450 1 28 . 1 1 4 4 LEU HD13 H 1 0.846 0.02 . 1 . . . A 4 LEU HD13 . 17450 1 29 . 1 1 4 4 LEU HD21 H 1 0.75 0.02 . 2 . . . A 4 LEU HD21 . 17450 1 30 . 1 1 4 4 LEU HD22 H 1 0.75 0.02 . 2 . . . A 4 LEU HD21 . 17450 1 31 . 1 1 4 4 LEU HD23 H 1 0.75 0.02 . 2 . . . A 4 LEU HD21 . 17450 1 32 . 1 1 5 5 THR H H 1 8.072 0.02 . 1 . . . A 5 THR H . 17450 1 33 . 1 1 5 5 THR HA H 1 4.301 0.02 . 1 . . . A 5 THR HA . 17450 1 34 . 1 1 5 5 THR HB H 1 4.106 0.02 . 1 . . . A 5 THR HB . 17450 1 35 . 1 1 5 5 THR HG21 H 1 1.167 0.02 . 1 . . . A 5 THR HG21 . 17450 1 36 . 1 1 5 5 THR HG22 H 1 1.167 0.02 . 1 . . . A 5 THR HG22 . 17450 1 37 . 1 1 5 5 THR HG23 H 1 1.167 0.02 . 1 . . . A 5 THR HG23 . 17450 1 38 . 1 1 6 6 PRO HB3 H 1 2.074 0.02 . 2 . . . A 6 PRO HB3 . 17450 1 39 . 1 1 6 6 PRO HD2 H 1 3.701 0.02 . 2 . . . A 6 PRO HD2 . 17450 1 40 . 1 1 7 7 LEU H H 1 7.482 0.02 . 1 . . . A 7 LEU H . 17450 1 41 . 1 1 7 7 LEU HA H 1 3.989 0.02 . 1 . . . A 7 LEU HA . 17450 1 42 . 1 1 7 7 LEU HB2 H 1 1.683 0.02 . 2 . . . A 7 LEU HB2 . 17450 1 43 . 1 1 7 7 LEU HD11 H 1 0.794 0.02 . 1 . . . A 7 LEU HD11 . 17450 1 44 . 1 1 7 7 LEU HD12 H 1 0.794 0.02 . 1 . . . A 7 LEU HD12 . 17450 1 45 . 1 1 7 7 LEU HD13 H 1 0.794 0.02 . 1 . . . A 7 LEU HD13 . 17450 1 46 . 1 1 7 7 LEU HD21 H 1 0.753 0.02 . 1 . . . A 7 LEU HD21 . 17450 1 47 . 1 1 7 7 LEU HD22 H 1 0.753 0.02 . 1 . . . A 7 LEU HD22 . 17450 1 48 . 1 1 7 7 LEU HD23 H 1 0.753 0.02 . 1 . . . A 7 LEU HD23 . 17450 1 49 . 1 1 8 8 ALA H H 1 8.24 0.02 . 1 . . . A 8 ALA H . 17450 1 50 . 1 1 8 8 ALA HA H 1 3.808 0.02 . 1 . . . A 8 ALA HA . 17450 1 51 . 1 1 8 8 ALA HB1 H 1 1.464 0.02 . 1 . . . A 8 ALA HB1 . 17450 1 52 . 1 1 8 8 ALA HB2 H 1 1.464 0.02 . 1 . . . A 8 ALA HB2 . 17450 1 53 . 1 1 8 8 ALA HB3 H 1 1.464 0.02 . 1 . . . A 8 ALA HB3 . 17450 1 54 . 1 1 9 9 LYS H H 1 7.809 0.02 . 1 . . . A 9 LYS H . 17450 1 55 . 1 1 9 9 LYS HA H 1 3.982 0.02 . 1 . . . A 9 LYS HA . 17450 1 56 . 1 1 9 9 LYS HB2 H 1 1.889 0.02 . 2 . . . A 9 LYS HB2 . 17450 1 57 . 1 1 9 9 LYS HG2 H 1 1.539 0.02 . 2 . . . A 9 LYS HG2 . 17450 1 58 . 1 1 9 9 LYS HD2 H 1 1.784 0.02 . 2 . . . A 9 LYS HD2 . 17450 1 59 . 1 1 10 10 ILE H H 1 7.854 0.02 . 1 . . . A 10 ILE H . 17450 1 60 . 1 1 10 10 ILE HA H 1 3.733 0.02 . 1 . . . A 10 ILE HA . 17450 1 61 . 1 1 10 10 ILE HG13 H 1 1.016 0.02 . 2 . . . A 10 ILE HG13 . 17450 1 62 . 1 1 10 10 ILE HG21 H 1 0.831 0.02 . 1 . . . A 10 ILE HG21 . 17450 1 63 . 1 1 10 10 ILE HG22 H 1 0.831 0.02 . 1 . . . A 10 ILE HG21 . 17450 1 64 . 1 1 10 10 ILE HG23 H 1 0.831 0.02 . 1 . . . A 10 ILE HG21 . 17450 1 65 . 1 1 10 10 ILE HD11 H 1 0.755 0.02 . 1 . . . A 10 ILE HD11 . 17450 1 66 . 1 1 10 10 ILE HD12 H 1 0.755 0.02 . 1 . . . A 10 ILE HD11 . 17450 1 67 . 1 1 10 10 ILE HD13 H 1 0.755 0.02 . 1 . . . A 10 ILE HD11 . 17450 1 68 . 1 1 11 11 ILE H H 1 8.206 0.02 . 1 . . . A 11 ILE H . 17450 1 69 . 1 1 11 11 ILE HA H 1 3.805 0.02 . 1 . . . A 11 ILE HA . 17450 1 70 . 1 1 11 11 ILE HG13 H 1 1.012 0.02 . 2 . . . A 11 ILE HG13 . 17450 1 71 . 1 1 11 11 ILE HG21 H 1 0.787 0.02 . 1 . . . A 11 ILE HG21 . 17450 1 72 . 1 1 11 11 ILE HG22 H 1 0.787 0.02 . 1 . . . A 11 ILE HG21 . 17450 1 73 . 1 1 11 11 ILE HG23 H 1 0.787 0.02 . 1 . . . A 11 ILE HG21 . 17450 1 74 . 1 1 11 11 ILE HD11 H 1 0.711 0.02 . 1 . . . A 11 ILE HD11 . 17450 1 75 . 1 1 11 11 ILE HD12 H 1 0.711 0.02 . 1 . . . A 11 ILE HD11 . 17450 1 76 . 1 1 11 11 ILE HD13 H 1 0.711 0.02 . 1 . . . A 11 ILE HD11 . 17450 1 77 . 1 1 12 12 ALA H H 1 8.016 0.02 . 1 . . . A 12 ALA H . 17450 1 78 . 1 1 12 12 ALA HA H 1 3.978 0.02 . 1 . . . A 12 ALA HA . 17450 1 79 . 1 1 12 12 ALA HB1 H 1 1.4 0.02 . 1 . . . A 12 ALA HB1 . 17450 1 80 . 1 1 12 12 ALA HB2 H 1 1.4 0.02 . 1 . . . A 12 ALA HB2 . 17450 1 81 . 1 1 12 12 ALA HB3 H 1 1.4 0.02 . 1 . . . A 12 ALA HB3 . 17450 1 82 . 1 1 13 13 HIS H H 1 7.85 0.02 . 1 . . . A 13 HIS H . 17450 1 83 . 1 1 13 13 HIS HA H 1 4.494 0.02 . 1 . . . A 13 HIS HA . 17450 1 84 . 1 1 14 14 ILE H H 1 8.206 0.02 . 1 . . . A 14 ILE H . 17450 1 85 . 1 1 14 14 ILE HA H 1 3.804 0.02 . 1 . . . A 14 ILE HA . 17450 1 86 . 1 1 14 14 ILE HG13 H 1 1.012 0.02 . 2 . . . A 14 ILE HG13 . 17450 1 87 . 1 1 14 14 ILE HG21 H 1 0.787 0.02 . 1 . . . A 14 ILE HG21 . 17450 1 88 . 1 1 14 14 ILE HG22 H 1 0.787 0.02 . 1 . . . A 14 ILE HG21 . 17450 1 89 . 1 1 14 14 ILE HG23 H 1 0.787 0.02 . 1 . . . A 14 ILE HG21 . 17450 1 90 . 1 1 14 14 ILE HD11 H 1 0.71 0.02 . 1 . . . A 14 ILE HD11 . 17450 1 91 . 1 1 14 14 ILE HD12 H 1 0.71 0.02 . 1 . . . A 14 ILE HD11 . 17450 1 92 . 1 1 14 14 ILE HD13 H 1 0.71 0.02 . 1 . . . A 14 ILE HD11 . 17450 1 93 . 1 1 16 16 GLU H H 1 7.672 0.02 . 1 . . . A 16 GLU H . 17450 1 94 . 1 1 16 16 GLU HA H 1 3.965 0.02 . 1 . . . A 16 GLU HA . 17450 1 95 . 1 1 16 16 GLU HB2 H 1 2.107 0.02 . 2 . . . A 16 GLU HB2 . 17450 1 96 . 1 1 16 16 GLU HB3 H 1 2.051 0.02 . 2 . . . A 16 GLU HB3 . 17450 1 97 . 1 1 16 16 GLU HG2 H 1 2.302 0.02 . 2 . . . A 16 GLU HG2 . 17450 1 98 . 1 1 17 17 ILE H H 1 7.692 0.02 . 1 . . . A 17 ILE H . 17450 1 99 . 1 1 17 17 ILE HA H 1 3.838 0.02 . 1 . . . A 17 ILE HA . 17450 1 100 . 1 1 17 17 ILE HB H 1 1.82 0.02 . 1 . . . A 17 ILE HB . 17450 1 101 . 1 1 17 17 ILE HG12 H 1 1.414 0.02 . 2 . . . A 17 ILE HG12 . 17450 1 102 . 1 1 17 17 ILE HG13 H 1 1.122 0.02 . 2 . . . A 17 ILE HG13 . 17450 1 103 . 1 1 17 17 ILE HG21 H 1 0.751 0.02 . 1 . . . A 17 ILE HG21 . 17450 1 104 . 1 1 17 17 ILE HG22 H 1 0.751 0.02 . 1 . . . A 17 ILE HG21 . 17450 1 105 . 1 1 17 17 ILE HG23 H 1 0.751 0.02 . 1 . . . A 17 ILE HG21 . 17450 1 106 . 1 1 17 17 ILE HD11 H 1 0.651 0.02 . 1 . . . A 17 ILE HD11 . 17450 1 107 . 1 1 17 17 ILE HD12 H 1 0.651 0.02 . 1 . . . A 17 ILE HD11 . 17450 1 108 . 1 1 17 17 ILE HD13 H 1 0.651 0.02 . 1 . . . A 17 ILE HD11 . 17450 1 109 . 1 1 18 18 ALA H H 1 8.041 0.02 . 1 . . . A 18 ALA H . 17450 1 110 . 1 1 18 18 ALA HA H 1 4.098 0.02 . 1 . . . A 18 ALA HA . 17450 1 111 . 1 1 18 18 ALA HB1 H 1 1.301 0.02 . 1 . . . A 18 ALA HB1 . 17450 1 112 . 1 1 18 18 ALA HB2 H 1 1.301 0.02 . 1 . . . A 18 ALA HB2 . 17450 1 113 . 1 1 18 18 ALA HB3 H 1 1.301 0.02 . 1 . . . A 18 ALA HB3 . 17450 1 114 . 1 1 19 19 GLY H H 1 7.646 0.02 . 1 . . . A 19 GLY H . 17450 1 115 . 1 1 19 19 GLY HA2 H 1 3.803 0.02 . 2 . . . A 19 GLY HA2 . 17450 1 116 . 1 1 19 19 GLY HA3 H 1 3.769 0.02 . 2 . . . A 19 GLY HA3 . 17450 1 stop_ save_