################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4653 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4653 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 TYR H H 1 7.87 . . . . . . . . . . . 4653 1 2 . 1 1 1 1 TYR HA H 1 4.53 . . . . . . . . . . . 4653 1 3 . 1 1 1 1 TYR HB2 H 1 2.62 . . . . . . . . . . . 4653 1 4 . 1 1 1 1 TYR HB3 H 1 2.77 . . . . . . . . . . . 4653 1 5 . 1 1 1 1 TYR HD1 H 1 7.04 . . . . . . . . . . . 4653 1 6 . 1 1 1 1 TYR HD2 H 1 7.04 . . . . . . . . . . . 4653 1 7 . 1 1 2 2 ALA H H 1 8.09 . . . . . . . . . . . 4653 1 8 . 1 1 2 2 ALA HA H 1 4.49 . . . . . . . . . . . 4653 1 9 . 1 1 2 2 ALA HB1 H 1 1.36 . . . . . . . . . . . 4653 1 10 . 1 1 2 2 ALA HB2 H 1 1.36 . . . . . . . . . . . 4653 1 11 . 1 1 2 2 ALA HB3 H 1 1.36 . . . . . . . . . . . 4653 1 12 . 1 1 3 3 GLY H H 1 8.56 . . . . . . . . . . . 4653 1 13 . 1 1 3 3 GLY HA2 H 1 3.89 . . . . . . . . . . . 4653 1 14 . 1 1 3 3 GLY HA3 H 1 3.89 . . . . . . . . . . . 4653 1 15 . 1 1 4 4 VAL H H 1 7.89 . . . . . . . . . . . 4653 1 16 . 1 1 4 4 VAL HA H 1 4.19 . . . . . . . . . . . 4653 1 17 . 1 1 4 4 VAL HB H 1 1.91 . . . . . . . . . . . 4653 1 18 . 1 1 4 4 VAL HG11 H 1 0.77 . . . . . . . . . . . 4653 1 19 . 1 1 4 4 VAL HG12 H 1 0.77 . . . . . . . . . . . 4653 1 20 . 1 1 4 4 VAL HG13 H 1 0.77 . . . . . . . . . . . 4653 1 21 . 1 1 4 4 VAL HG21 H 1 0.77 . . . . . . . . . . . 4653 1 22 . 1 1 4 4 VAL HG22 H 1 0.77 . . . . . . . . . . . 4653 1 23 . 1 1 4 4 VAL HG23 H 1 0.77 . . . . . . . . . . . 4653 1 24 . 1 1 5 5 ALA H H 1 8.03 . . . . . . . . . . . 4653 1 25 . 1 1 5 5 ALA HA H 1 4.24 . . . . . . . . . . . 4653 1 26 . 1 1 5 5 ALA HB1 H 1 1.13 . . . . . . . . . . . 4653 1 27 . 1 1 5 5 ALA HB2 H 1 1.13 . . . . . . . . . . . 4653 1 28 . 1 1 5 5 ALA HB3 H 1 1.13 . . . . . . . . . . . 4653 1 29 . 1 1 6 6 PHE H H 1 7.79 . . . . . . . . . . . 4653 1 30 . 1 1 6 6 PHE HA H 1 4.46 . . . . . . . . . . . 4653 1 31 . 1 1 6 6 PHE HB2 H 1 2.75 . . . . . . . . . . . 4653 1 32 . 1 1 6 6 PHE HB3 H 1 2.95 . . . . . . . . . . . 4653 1 33 . 1 1 6 6 PHE HD1 H 1 7.14 . . . . . . . . . . . 4653 1 34 . 1 1 6 6 PHE HD2 H 1 7.14 . . . . . . . . . . . 4653 1 35 . 1 1 7 7 TYR H H 1 7.99 . . . . . . . . . . . 4653 1 36 . 1 1 7 7 TYR HA H 1 4.49 . . . . . . . . . . . 4653 1 37 . 1 1 7 7 TYR HB2 H 1 2.64 . . . . . . . . . . . 4653 1 38 . 1 1 7 7 TYR HB3 H 1 2.81 . . . . . . . . . . . 4653 1 39 . 1 1 7 7 TYR HD1 H 1 6.99 . . . . . . . . . . . 4653 1 40 . 1 1 7 7 TYR HD2 H 1 6.99 . . . . . . . . . . . 4653 1 41 . 1 1 8 8 ILE H H 1 7.86 . . . . . . . . . . . 4653 1 42 . 1 1 8 8 ILE HA H 1 4.21 . . . . . . . . . . . 4653 1 43 . 1 1 8 8 ILE HB H 1 1.67 . . . . . . . . . . . 4653 1 44 . 1 1 8 8 ILE HG12 H 1 0.76 . . . . . . . . . . . 4653 1 45 . 1 1 8 8 ILE HG13 H 1 0.76 . . . . . . . . . . . 4653 1 46 . 1 1 8 8 ILE HG21 H 1 1.02 . . . . . . . . . . . 4653 1 47 . 1 1 8 8 ILE HG22 H 1 1.02 . . . . . . . . . . . 4653 1 48 . 1 1 8 8 ILE HG23 H 1 1.02 . . . . . . . . . . . 4653 1 49 . 1 1 8 8 ILE HD11 H 1 1.36 . . . . . . . . . . . 4653 1 50 . 1 1 8 8 ILE HD12 H 1 1.36 . . . . . . . . . . . 4653 1 51 . 1 1 8 8 ILE HD13 H 1 1.36 . . . . . . . . . . . 4653 1 52 . 1 1 9 9 PHE H H 1 8.09 . . . . . . . . . . . 4653 1 53 . 1 1 9 9 PHE HA H 1 4.63 . . . . . . . . . . . 4653 1 54 . 1 1 9 9 PHE HB2 H 1 2.8 . . . . . . . . . . . 4653 1 55 . 1 1 9 9 PHE HB3 H 1 3.02 . . . . . . . . . . . 4653 1 56 . 1 1 9 9 PHE HD1 H 1 7.25 . . . . . . . . . . . 4653 1 57 . 1 1 9 9 PHE HD2 H 1 7.25 . . . . . . . . . . . 4653 1 58 . 1 1 10 10 THR H H 1 7.924 . . . . . . . . . . . 4653 1 59 . 1 1 10 10 THR HA H 1 4.25 . . . . . . . . . . . 4653 1 60 . 1 1 10 10 THR HG21 H 1 1.02 . . . . . . . . . . . 4653 1 61 . 1 1 10 10 THR HG22 H 1 1.02 . . . . . . . . . . . 4653 1 62 . 1 1 10 10 THR HG23 H 1 1.02 . . . . . . . . . . . 4653 1 63 . 1 1 11 11 HIS H H 1 8.07 . . . . . . . . . . . 4653 1 64 . 1 1 11 11 HIS HA H 1 4.62 . . . . . . . . . . . 4653 1 65 . 1 1 11 11 HIS HB2 H 1 3.02 . . . . . . . . . . . 4653 1 66 . 1 1 11 11 HIS HB3 H 1 3.12 . . . . . . . . . . . 4653 1 67 . 1 1 11 11 HIS HD1 H 1 7.36 . . . . . . . . . . . 4653 1 68 . 1 1 12 12 GLN H H 1 8.18 . . . . . . . . . . . 4653 1 69 . 1 1 12 12 GLN HA H 1 4.25 . . . . . . . . . . . 4653 1 70 . 1 1 12 12 GLN HB2 H 1 1.79 . . . . . . . . . . . 4653 1 71 . 1 1 12 12 GLN HB3 H 1 1.91 . . . . . . . . . . . 4653 1 72 . 1 1 12 12 GLN HG2 H 1 2.13 . . . . . . . . . . . 4653 1 73 . 1 1 12 12 GLN HG3 H 1 2.13 . . . . . . . . . . . 4653 1 74 . 1 1 12 12 GLN HE21 H 1 6.77 . . . . . . . . . . . 4653 1 75 . 1 1 12 12 GLN HE22 H 1 6.77 . . . . . . . . . . . 4653 1 76 . 1 1 13 13 GLY HA2 H 1 3.76 . . . . . . . . . . . 4653 1 77 . 1 1 13 13 GLY HA3 H 1 3.87 . . . . . . . . . . . 4653 1 78 . 1 1 14 14 SER H H 1 7.98 . . . . . . . . . . . 4653 1 79 . 1 1 14 14 SER HA H 1 4.4 . . . . . . . . . . . 4653 1 80 . 1 1 14 14 SER HB2 H 1 3.57 . . . . . . . . . . . 4653 1 81 . 1 1 14 14 SER HB3 H 1 3.57 . . . . . . . . . . . 4653 1 82 . 1 1 15 15 ASP H H 1 8.34 . . . . . . . . . . . 4653 1 83 . 1 1 15 15 ASP HA H 1 4.54 . . . . . . . . . . . 4653 1 84 . 1 1 15 15 ASP HB2 H 1 2.39 . . . . . . . . . . . 4653 1 85 . 1 1 15 15 ASP HB3 H 1 2.62 . . . . . . . . . . . 4653 1 86 . 1 1 16 16 PHE H H 1 7.88 . . . . . . . . . . . 4653 1 87 . 1 1 16 16 PHE HA H 1 4.54 . . . . . . . . . . . 4653 1 88 . 1 1 16 16 PHE HB2 H 1 2.77 . . . . . . . . . . . 4653 1 89 . 1 1 16 16 PHE HB3 H 1 3.04 . . . . . . . . . . . 4653 1 90 . 1 1 16 16 PHE HD1 H 1 7.23 . . . . . . . . . . . 4653 1 91 . 1 1 16 16 PHE HD2 H 1 7.23 . . . . . . . . . . . 4653 1 92 . 1 1 17 17 GLY H H 1 8.13 . . . . . . . . . . . 4653 1 93 . 1 1 17 17 GLY HA2 H 1 3.74 . . . . . . . . . . . 4653 1 94 . 1 1 17 17 GLY HA3 H 1 3.81 . . . . . . . . . . . 4653 1 95 . 1 1 18 18 PRO HA H 1 4.32 . . . . . . . . . . . 4653 1 96 . 1 1 18 18 PRO HB2 H 1 1.78 . . . . . . . . . . . 4653 1 97 . 1 1 18 18 PRO HB3 H 1 1.94 . . . . . . . . . . . 4653 1 98 . 1 1 18 18 PRO HG2 H 1 3.50 . . . . . . . . . . . 4653 1 99 . 1 1 18 18 PRO HG3 H 1 3.50 . . . . . . . . . . . 4653 1 100 . 1 1 18 18 PRO HD2 H 1 3.44 . . . . . . . . . . . 4653 1 101 . 1 1 18 18 PRO HD3 H 1 3.44 . . . . . . . . . . . 4653 1 102 . 1 1 19 19 ILE H H 1 7.81 . . . . . . . . . . . 4653 1 103 . 1 1 19 19 ILE HA H 1 4.06 . . . . . . . . . . . 4653 1 104 . 1 1 19 19 ILE HB H 1 1.64 . . . . . . . . . . . 4653 1 105 . 1 1 19 19 ILE HG12 H 1 0.72 . . . . . . . . . . . 4653 1 106 . 1 1 19 19 ILE HG13 H 1 0.76 . . . . . . . . . . . 4653 1 107 . 1 1 19 19 ILE HG21 H 1 0.99 . . . . . . . . . . . 4653 1 108 . 1 1 19 19 ILE HG22 H 1 0.99 . . . . . . . . . . . 4653 1 109 . 1 1 19 19 ILE HG23 H 1 0.99 . . . . . . . . . . . 4653 1 110 . 1 1 19 19 ILE HD11 H 1 1.35 . . . . . . . . . . . 4653 1 111 . 1 1 19 19 ILE HD12 H 1 1.35 . . . . . . . . . . . 4653 1 112 . 1 1 19 19 ILE HD13 H 1 1.35 . . . . . . . . . . . 4653 1 113 . 1 1 20 20 PHE H H 1 7.9 . . . . . . . . . . . 4653 1 114 . 1 1 20 20 PHE HA H 1 4.5 . . . . . . . . . . . 4653 1 115 . 1 1 20 20 PHE HB2 H 1 2.8 . . . . . . . . . . . 4653 1 116 . 1 1 20 20 PHE HB3 H 1 3.00 . . . . . . . . . . . 4653 1 117 . 1 1 20 20 PHE HD1 H 1 7.06 . . . . . . . . . . . 4653 1 118 . 1 1 20 20 PHE HD2 H 1 7.06 . . . . . . . . . . . 4653 1 119 . 1 1 21 21 MET H H 1 8.1 . . . . . . . . . . . 4653 1 120 . 1 1 21 21 MET HA H 1 4.47 . . . . . . . . . . . 4653 1 121 . 1 1 21 21 MET HB2 H 1 1.79 . . . . . . . . . . . 4653 1 122 . 1 1 21 21 MET HB3 H 1 1.94 . . . . . . . . . . . 4653 1 123 . 1 1 21 21 MET HG2 H 1 2.44 . . . . . . . . . . . 4653 1 124 . 1 1 21 21 MET HG3 H 1 2.44 . . . . . . . . . . . 4653 1 125 . 1 1 22 22 THR H H 1 7.83 . . . . . . . . . . . 4653 1 126 . 1 1 22 22 THR HA H 1 4.25 . . . . . . . . . . . 4653 1 127 . 1 1 22 22 THR HB H 1 3.95 . . . . . . . . . . . 4653 1 128 . 1 1 22 22 THR HG21 H 1 1.02 . . . . . . . . . . . 4653 1 129 . 1 1 22 22 THR HG22 H 1 1.02 . . . . . . . . . . . 4653 1 130 . 1 1 22 22 THR HG23 H 1 1.02 . . . . . . . . . . . 4653 1 131 . 1 1 23 23 ILE H H 1 7.72 . . . . . . . . . . . 4653 1 132 . 1 1 23 23 ILE HA H 1 4.37 . . . . . . . . . . . 4653 1 133 . 1 1 23 23 ILE HB H 1 1.74 . . . . . . . . . . . 4653 1 134 . 1 1 23 23 ILE HG12 H 1 0.89 . . . . . . . . . . . 4653 1 135 . 1 1 23 23 ILE HG13 H 1 0.89 . . . . . . . . . . . 4653 1 136 . 1 1 23 23 ILE HG21 H 1 1.08 . . . . . . . . . . . 4653 1 137 . 1 1 23 23 ILE HG22 H 1 1.08 . . . . . . . . . . . 4653 1 138 . 1 1 23 23 ILE HG23 H 1 1.08 . . . . . . . . . . . 4653 1 139 . 1 1 23 23 ILE HD11 H 1 1.52 . . . . . . . . . . . 4653 1 140 . 1 1 23 23 ILE HD12 H 1 1.52 . . . . . . . . . . . 4653 1 141 . 1 1 23 23 ILE HD13 H 1 1.52 . . . . . . . . . . . 4653 1 142 . 1 1 24 24 PRO HA H 1 4.39 . . . . . . . . . . . 4653 1 143 . 1 1 24 24 PRO HB2 H 1 1.86 . . . . . . . . . . . 4653 1 144 . 1 1 24 24 PRO HB3 H 1 1.93 . . . . . . . . . . . 4653 1 145 . 1 1 24 24 PRO HG2 H 1 3.38 . . . . . . . . . . . 4653 1 146 . 1 1 24 24 PRO HG3 H 1 3.38 . . . . . . . . . . . 4653 1 147 . 1 1 24 24 PRO HD2 H 1 3.43 . . . . . . . . . . . 4653 1 148 . 1 1 24 24 PRO HD3 H 1 3.43 . . . . . . . . . . . 4653 1 149 . 1 1 25 25 ALA H H 1 8.67 . . . . . . . . . . . 4653 1 150 . 1 1 25 25 ALA HA H 1 4.39 . . . . . . . . . . . 4653 1 151 . 1 1 25 25 ALA HB1 H 1 1.27 . . . . . . . . . . . 4653 1 152 . 1 1 25 25 ALA HB2 H 1 1.27 . . . . . . . . . . . 4653 1 153 . 1 1 25 25 ALA HB3 H 1 1.27 . . . . . . . . . . . 4653 1 154 . 1 1 26 26 PHE H H 1 8.08 . . . . . . . . . . . 4653 1 155 . 1 1 26 26 PHE HA H 1 4.71 . . . . . . . . . . . 4653 1 156 . 1 1 26 26 PHE HB2 H 1 2.82 . . . . . . . . . . . 4653 1 157 . 1 1 26 26 PHE HB3 H 1 3.04 . . . . . . . . . . . 4653 1 158 . 1 1 26 26 PHE HD1 H 1 7.25 . . . . . . . . . . . 4653 1 159 . 1 1 26 26 PHE HD2 H 1 7.25 . . . . . . . . . . . 4653 1 stop_ save_