################################### # 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 15392 _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 $KIA7FBRMBlist _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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' . . . 15392 1 2 '2D 1H-1H TOCSY' . . . 15392 1 3 '2D DQF-COSY' . . . 15392 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 2 2 ALA HA H 1 4.17 0.01 . 1 . . . . 1 ALA HA . 15392 1 2 . 1 1 3 3 LYS H H 1 8.60 0.01 . 1 . . . . 2 LYS H . 15392 1 3 . 1 1 3 3 LYS HA H 1 4.23 0.01 . 1 . . . . 2 LYS HA . 15392 1 4 . 1 1 3 3 LYS HB2 H 1 1.93 0.01 . 1 . . . . 2 LYS HB2 . 15392 1 5 . 1 1 3 3 LYS HB3 H 1 1.61 0.01 . 1 . . . . 2 LYS HB3 . 15392 1 6 . 1 1 3 3 LYS HD2 H 1 1.74 0.01 . 2 . . . . 2 LYS HD2 . 15392 1 7 . 1 1 3 3 LYS HD3 H 1 1.74 0.01 . 2 . . . . 2 LYS HD3 . 15392 1 8 . 1 1 3 3 LYS HE2 H 1 3.03 0.01 . 2 . . . . 2 LYS HE2 . 15392 1 9 . 1 1 3 3 LYS HE3 H 1 3.03 0.01 . 2 . . . . 2 LYS HE3 . 15392 1 10 . 1 1 3 3 LYS HG2 H 1 1.51 0.01 . 2 . . . . 2 LYS HG2 . 15392 1 11 . 1 1 3 3 LYS HG3 H 1 1.51 0.01 . 2 . . . . 2 LYS HG3 . 15392 1 12 . 1 1 4 4 ALA H H 1 8.38 0.01 . 1 . . . . 3 ALA H . 15392 1 13 . 1 1 4 4 ALA HA H 1 4.38 0.01 . 1 . . . . 3 ALA HA . 15392 1 14 . 1 1 4 4 ALA HB1 H 1 1.65 0.01 . 1 . . . . 3 ALA HB . 15392 1 15 . 1 1 4 4 ALA HB2 H 1 1.65 0.01 . 1 . . . . 3 ALA HB . 15392 1 16 . 1 1 4 4 ALA HB3 H 1 1.65 0.01 . 1 . . . . 3 ALA HB . 15392 1 17 . 1 1 5 5 ALA H H 1 8.63 0.01 . 1 . . . . 4 ALA H . 15392 1 18 . 1 1 5 5 ALA HA H 1 3.85 0.01 . 1 . . . . 4 ALA HA . 15392 1 19 . 1 1 5 5 ALA HB1 H 1 1.36 0.01 . 1 . . . . 4 ALA HB . 15392 1 20 . 1 1 5 5 ALA HB2 H 1 1.36 0.01 . 1 . . . . 4 ALA HB . 15392 1 21 . 1 1 5 5 ALA HB3 H 1 1.36 0.01 . 1 . . . . 4 ALA HB . 15392 1 22 . 1 1 6 6 ALA H H 1 8.35 0.01 . 1 . . . . 5 ALA H . 15392 1 23 . 1 1 6 6 ALA HA H 1 3.85 0.01 . 1 . . . . 5 ALA HA . 15392 1 24 . 1 1 6 6 ALA HB1 H 1 1.52 0.01 . 1 . . . . 5 ALA HB . 15392 1 25 . 1 1 6 6 ALA HB2 H 1 1.52 0.01 . 1 . . . . 5 ALA HB . 15392 1 26 . 1 1 6 6 ALA HB3 H 1 1.52 0.01 . 1 . . . . 5 ALA HB . 15392 1 27 . 1 1 7 7 ALA H H 1 7.91 0.01 . 1 . . . . 6 ALA H . 15392 1 28 . 1 1 7 7 ALA HA H 1 4.19 0.01 . 1 . . . . 6 ALA HA . 15392 1 29 . 1 1 7 7 ALA HB1 H 1 1.55 0.01 . 1 . . . . 6 ALA HB . 15392 1 30 . 1 1 7 7 ALA HB2 H 1 1.55 0.01 . 1 . . . . 6 ALA HB . 15392 1 31 . 1 1 7 7 ALA HB3 H 1 1.55 0.01 . 1 . . . . 6 ALA HB . 15392 1 32 . 1 1 8 8 ALA H H 1 8.05 0.01 . 1 . . . . 7 ALA H . 15392 1 33 . 1 1 8 8 ALA HA H 1 4.26 0.01 . 1 . . . . 7 ALA HA . 15392 1 34 . 1 1 8 8 ALA HB1 H 1 1.32 0.01 . 1 . . . . 7 ALA HB . 15392 1 35 . 1 1 8 8 ALA HB2 H 1 1.32 0.01 . 1 . . . . 7 ALA HB . 15392 1 36 . 1 1 8 8 ALA HB3 H 1 1.32 0.01 . 1 . . . . 7 ALA HB . 15392 1 37 . 1 1 9 9 ILE H H 1 8.37 0.01 . 1 . . . . 8 ILE H . 15392 1 38 . 1 1 9 9 ILE HA H 1 3.63 0.01 . 1 . . . . 8 ILE HA . 15392 1 39 . 1 1 9 9 ILE HB H 1 1.60 0.01 . 1 . . . . 8 ILE HB . 15392 1 40 . 1 1 9 9 ILE HD11 H 1 0.52 0.01 . 1 . . . . 8 ILE HD1 . 15392 1 41 . 1 1 9 9 ILE HD12 H 1 0.52 0.01 . 1 . . . . 8 ILE HD1 . 15392 1 42 . 1 1 9 9 ILE HD13 H 1 0.52 0.01 . 1 . . . . 8 ILE HD1 . 15392 1 43 . 1 1 9 9 ILE HG12 H 1 0.94 0.01 . 2 . . . . 8 ILE HG12 . 15392 1 44 . 1 1 9 9 ILE HG13 H 1 0.94 0.01 . 2 . . . . 8 ILE HG13 . 15392 1 45 . 1 1 9 9 ILE HG21 H 1 0.27 0.01 . 1 . . . . 8 ILE HG2 . 15392 1 46 . 1 1 9 9 ILE HG22 H 1 0.27 0.01 . 1 . . . . 8 ILE HG2 . 15392 1 47 . 1 1 9 9 ILE HG23 H 1 0.27 0.01 . 1 . . . . 8 ILE HG2 . 15392 1 48 . 1 1 10 10 LYS H H 1 7.63 0.01 . 1 . . . . 9 LYS H . 15392 1 49 . 1 1 10 10 LYS HA H 1 4.02 0.01 . 1 . . . . 9 LYS HA . 15392 1 50 . 1 1 10 10 LYS HB2 H 1 1.97 0.01 . 1 . . . . 9 LYS HB2 . 15392 1 51 . 1 1 10 10 LYS HB3 H 1 1.66 0.01 . 1 . . . . 9 LYS HB3 . 15392 1 52 . 1 1 10 10 LYS HD2 H 1 1.75 0.01 . 2 . . . . 9 LYS HD2 . 15392 1 53 . 1 1 10 10 LYS HD3 H 1 1.75 0.01 . 2 . . . . 9 LYS HD3 . 15392 1 54 . 1 1 10 10 LYS HE2 H 1 3.04 0.01 . 2 . . . . 9 LYS HE2 . 15392 1 55 . 1 1 10 10 LYS HE3 H 1 3.04 0.01 . 2 . . . . 9 LYS HE3 . 15392 1 56 . 1 1 10 10 LYS HG2 H 1 1.48 0.01 . 2 . . . . 9 LYS HG2 . 15392 1 57 . 1 1 10 10 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 15392 1 58 . 1 1 10 10 LYS HZ1 H 1 7.67 0.01 . 1 . . . . 9 LYS HZ . 15392 1 59 . 1 1 10 10 LYS HZ2 H 1 7.67 0.01 . 1 . . . . 9 LYS HZ . 15392 1 60 . 1 1 10 10 LYS HZ3 H 1 7.67 0.01 . 1 . . . . 9 LYS HZ . 15392 1 61 . 1 1 11 11 ALA H H 1 7.81 0.01 . 1 . . . . 10 ALA H . 15392 1 62 . 1 1 11 11 ALA HA H 1 4.26 0.01 . 1 . . . . 10 ALA HA . 15392 1 63 . 1 1 11 11 ALA HB1 H 1 1.61 0.01 . 1 . . . . 10 ALA HB . 15392 1 64 . 1 1 11 11 ALA HB2 H 1 1.61 0.01 . 1 . . . . 10 ALA HB . 15392 1 65 . 1 1 11 11 ALA HB3 H 1 1.61 0.01 . 1 . . . . 10 ALA HB . 15392 1 66 . 1 1 12 12 ILE H H 1 8.53 0.01 . 1 . . . . 11 ILE H . 15392 1 67 . 1 1 12 12 ILE HA H 1 3.57 0.01 . 1 . . . . 11 ILE HA . 15392 1 68 . 1 1 12 12 ILE HB H 1 2.21 0.01 . 1 . . . . 11 ILE HB . 15392 1 69 . 1 1 12 12 ILE HD11 H 1 0.91 0.01 . 1 . . . . 11 ILE HD1 . 15392 1 70 . 1 1 12 12 ILE HD12 H 1 0.91 0.01 . 1 . . . . 11 ILE HD1 . 15392 1 71 . 1 1 12 12 ILE HD13 H 1 0.91 0.01 . 1 . . . . 11 ILE HD1 . 15392 1 72 . 1 1 12 12 ILE HG12 H 1 1.85 0.01 . 1 . . . . 11 ILE HG12 . 15392 1 73 . 1 1 12 12 ILE HG13 H 1 1.61 0.01 . 1 . . . . 11 ILE HG13 . 15392 1 74 . 1 1 12 12 ILE HG21 H 1 0.79 0.01 . 1 . . . . 11 ILE HG2 . 15392 1 75 . 1 1 12 12 ILE HG22 H 1 0.79 0.01 . 1 . . . . 11 ILE HG2 . 15392 1 76 . 1 1 12 12 ILE HG23 H 1 0.79 0.01 . 1 . . . . 11 ILE HG2 . 15392 1 77 . 1 1 13 13 ALA H H 1 9.09 0.01 . 1 . . . . 12 ALA H . 15392 1 78 . 1 1 13 13 ALA HA H 1 3.89 0.01 . 1 . . . . 12 ALA HA . 15392 1 79 . 1 1 13 13 ALA HB1 H 1 1.53 0.01 . 1 . . . . 12 ALA HB . 15392 1 80 . 1 1 13 13 ALA HB2 H 1 1.53 0.01 . 1 . . . . 12 ALA HB . 15392 1 81 . 1 1 13 13 ALA HB3 H 1 1.53 0.01 . 1 . . . . 12 ALA HB . 15392 1 82 . 1 1 14 14 ALA H H 1 7.88 0.01 . 1 . . . . 13 ALA H . 15392 1 83 . 1 1 14 14 ALA HA H 1 4.26 0.01 . 1 . . . . 13 ALA HA . 15392 1 84 . 1 1 14 14 ALA HB1 H 1 1.59 0.01 . 1 . . . . 13 ALA HB . 15392 1 85 . 1 1 14 14 ALA HB2 H 1 1.59 0.01 . 1 . . . . 13 ALA HB . 15392 1 86 . 1 1 14 14 ALA HB3 H 1 1.59 0.01 . 1 . . . . 13 ALA HB . 15392 1 87 . 1 1 15 15 ILE H H 1 7.47 0.01 . 1 . . . . 14 ILE H . 15392 1 88 . 1 1 15 15 ILE HA H 1 3.81 0.01 . 1 . . . . 14 ILE HA . 15392 1 89 . 1 1 15 15 ILE HB H 1 2.11 0.01 . 1 . . . . 14 ILE HB . 15392 1 90 . 1 1 15 15 ILE HD11 H 1 0.83 0.01 . 1 . . . . 14 ILE HD1 . 15392 1 91 . 1 1 15 15 ILE HD12 H 1 0.83 0.01 . 1 . . . . 14 ILE HD1 . 15392 1 92 . 1 1 15 15 ILE HD13 H 1 0.83 0.01 . 1 . . . . 14 ILE HD1 . 15392 1 93 . 1 1 15 15 ILE HG12 H 1 1.81 0.01 . 1 . . . . 14 ILE HG12 . 15392 1 94 . 1 1 15 15 ILE HG13 H 1 1.21 0.01 . 1 . . . . 14 ILE HG13 . 15392 1 95 . 1 1 15 15 ILE HG21 H 1 1.03 0.01 . 1 . . . . 14 ILE HG2 . 15392 1 96 . 1 1 15 15 ILE HG22 H 1 1.03 0.01 . 1 . . . . 14 ILE HG2 . 15392 1 97 . 1 1 15 15 ILE HG23 H 1 1.03 0.01 . 1 . . . . 14 ILE HG2 . 15392 1 98 . 1 1 16 16 ILE H H 1 8.06 0.01 . 1 . . . . 15 ILE H . 15392 1 99 . 1 1 16 16 ILE HA H 1 4.02 0.01 . 1 . . . . 15 ILE HA . 15392 1 100 . 1 1 16 16 ILE HB H 1 2.35 0.01 . 1 . . . . 15 ILE HB . 15392 1 101 . 1 1 16 16 ILE HD11 H 1 0.69 0.01 . 1 . . . . 15 ILE HD1 . 15392 1 102 . 1 1 16 16 ILE HD12 H 1 0.69 0.01 . 1 . . . . 15 ILE HD1 . 15392 1 103 . 1 1 16 16 ILE HD13 H 1 0.69 0.01 . 1 . . . . 15 ILE HD1 . 15392 1 104 . 1 1 16 16 ILE HG12 H 1 1.71 0.01 . 1 . . . . 15 ILE HG12 . 15392 1 105 . 1 1 16 16 ILE HG13 H 1 1.33 0.01 . 1 . . . . 15 ILE HG13 . 15392 1 106 . 1 1 16 16 ILE HG21 H 1 1.02 0.01 . 1 . . . . 15 ILE HG2 . 15392 1 107 . 1 1 16 16 ILE HG22 H 1 1.02 0.01 . 1 . . . . 15 ILE HG2 . 15392 1 108 . 1 1 16 16 ILE HG23 H 1 1.02 0.01 . 1 . . . . 15 ILE HG2 . 15392 1 109 . 1 1 17 17 LYS H H 1 8.59 0.01 . 1 . . . . 16 LYS H . 15392 1 110 . 1 1 17 17 LYS HA H 1 4.16 0.01 . 1 . . . . 16 LYS HA . 15392 1 111 . 1 1 17 17 LYS HB2 H 1 1.92 0.01 . 1 . . . . 16 LYS HB2 . 15392 1 112 . 1 1 17 17 LYS HB3 H 1 2.00 0.01 . 1 . . . . 16 LYS HB3 . 15392 1 113 . 1 1 17 17 LYS HD2 H 1 1.72 0.01 . 2 . . . . 16 LYS HD2 . 15392 1 114 . 1 1 17 17 LYS HD3 H 1 1.72 0.01 . 2 . . . . 16 LYS HD3 . 15392 1 115 . 1 1 17 17 LYS HE2 H 1 2.99 0.01 . 2 . . . . 16 LYS HE2 . 15392 1 116 . 1 1 17 17 LYS HE3 H 1 2.99 0.01 . 2 . . . . 16 LYS HE3 . 15392 1 117 . 1 1 17 17 LYS HG2 H 1 1.53 0.01 . 1 . . . . 16 LYS HG2 . 15392 1 118 . 1 1 17 17 LYS HG3 H 1 1.43 0.01 . 1 . . . . 16 LYS HG3 . 15392 1 119 . 1 1 17 17 LYS HZ1 H 1 7.63 0.01 . 1 . . . . 16 LYS HZ . 15392 1 120 . 1 1 17 17 LYS HZ2 H 1 7.63 0.01 . 1 . . . . 16 LYS HZ . 15392 1 121 . 1 1 17 17 LYS HZ3 H 1 7.63 0.01 . 1 . . . . 16 LYS HZ . 15392 1 122 . 1 1 18 18 ALA H H 1 8.45 0.01 . 1 . . . . 17 ALA H . 15392 1 123 . 1 1 18 18 ALA HA H 1 4.16 0.01 . 1 . . . . 17 ALA HA . 15392 1 124 . 1 1 18 18 ALA HB1 H 1 1.53 0.01 . 1 . . . . 17 ALA HB . 15392 1 125 . 1 1 18 18 ALA HB2 H 1 1.53 0.01 . 1 . . . . 17 ALA HB . 15392 1 126 . 1 1 18 18 ALA HB3 H 1 1.53 0.01 . 1 . . . . 17 ALA HB . 15392 1 127 . 1 1 19 19 GLY H H 1 7.57 0.01 . 1 . . . . 18 GLY H . 15392 1 128 . 1 1 19 19 GLY HA2 H 1 4.03 0.01 . 1 . . . . 18 GLY HA2 . 15392 1 129 . 1 1 19 19 GLY HA3 H 1 3.36 0.01 . 1 . . . . 18 GLY HA3 . 15392 1 130 . 1 1 20 20 GLY H H 1 7.61 0.01 . 1 . . . . 19 GLY H . 15392 1 131 . 1 1 20 20 GLY HA2 H 1 3.87 0.01 . 1 . . . . 19 GLY HA2 . 15392 1 132 . 1 1 20 20 GLY HA3 H 1 3.77 0.01 . 1 . . . . 19 GLY HA3 . 15392 1 133 . 1 1 21 21 PHE H H 1 7.55 0.01 . 1 . . . . 20 NFA H . 15392 1 134 . 1 1 21 21 PHE HA H 1 4.49 0.01 . 1 . . . . 20 NFA HA . 15392 1 135 . 1 1 21 21 PHE HB2 H 1 3.24 0.01 . 1 . . . . 20 NFA HB2 . 15392 1 136 . 1 1 21 21 PHE HB3 H 1 2.77 0.01 . 1 . . . . 20 NFA HB3 . 15392 1 137 . 1 1 21 21 PHE HD1 H 1 7.06 0.01 . 3 . . . . 20 NFA HD1 . 15392 1 138 . 1 1 21 21 PHE HD2 H 1 7.06 0.01 . 3 . . . . 20 NFA HD2 . 15392 1 139 . 1 1 21 21 PHE HE1 H 1 7.39 0.01 . 3 . . . . 20 NFA HE1 . 15392 1 140 . 1 1 21 21 PHE HE2 H 1 7.39 0.01 . 3 . . . . 20 NFA HE2 . 15392 1 141 . 1 1 21 21 PHE HZ H 1 7.30 0.01 . 1 . . . . 20 NFA HZ . 15392 1 stop_ save_