################################### # 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 18418 _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' . . . 18418 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 GLY HA2 H 1 4.249 0.000 . 1 . . . A 1 GLY HA2 . 18418 1 2 . 1 1 1 1 GLY HA3 H 1 4.249 0.000 . 1 . . . A 1 GLY HA3 . 18418 1 3 . 1 1 2 2 TRP H H 1 8.575 0.006 . 1 . . . A 2 TRP H . 18418 1 4 . 1 1 2 2 TRP HA H 1 4.595 0.004 . 1 . . . A 2 TRP HA . 18418 1 5 . 1 1 3 3 GLY H H 1 8.113 0.006 . 1 . . . A 3 GLY H . 18418 1 6 . 1 1 3 3 GLY HA2 H 1 4.096 0.133 . 1 . . . A 3 GLY HA2 . 18418 1 7 . 1 1 3 3 GLY HA3 H 1 4.096 0.133 . 1 . . . A 3 GLY HA3 . 18418 1 8 . 1 1 4 4 SER H H 1 8.490 0.174 . 1 . . . A 4 SER H . 18418 1 9 . 1 1 4 4 SER HA H 1 4.803 0.006 . 1 . . . A 4 SER HA . 18418 1 10 . 1 1 4 4 SER HB2 H 1 3.984 0.076 . 1 . . . A 4 SER HB2 . 18418 1 11 . 1 1 4 4 SER HB3 H 1 3.984 0.076 . 1 . . . A 4 SER HB3 . 18418 1 12 . 1 1 5 5 PHE H H 1 8.067 0.006 . 1 . . . A 5 PHE H . 18418 1 13 . 1 1 5 5 PHE HA H 1 4.284 0.015 . 1 . . . A 5 PHE HA . 18418 1 14 . 1 1 5 5 PHE HB2 H 1 3.179 0.099 . 1 . . . A 5 PHE HB2 . 18418 1 15 . 1 1 5 5 PHE HB3 H 1 3.179 0.099 . 1 . . . A 5 PHE HB3 . 18418 1 16 . 1 1 6 6 PHE H H 1 8.306 0.009 . 1 . . . A 6 PHE H . 18418 1 17 . 1 1 6 6 PHE HA H 1 4.183 0.012 . 1 . . . A 6 PHE HA . 18418 1 18 . 1 1 6 6 PHE HB2 H 1 3.266 0.002 . 1 . . . A 6 PHE HB2 . 18418 1 19 . 1 1 6 6 PHE HB3 H 1 3.266 0.002 . 1 . . . A 6 PHE HB3 . 18418 1 20 . 1 1 7 7 LYS H H 1 8.100 0.003 . 1 . . . A 7 LYS H . 18418 1 21 . 1 1 7 7 LYS HA H 1 4.028 0.007 . 1 . . . A 7 LYS HA . 18418 1 22 . 1 1 7 7 LYS HB2 H 1 1.894 0.098 . 1 . . . A 7 LYS HB2 . 18418 1 23 . 1 1 7 7 LYS HB3 H 1 1.894 0.098 . 1 . . . A 7 LYS HB3 . 18418 1 24 . 1 1 7 7 LYS HG2 H 1 1.510 0.004 . 1 . . . A 7 LYS HG2 . 18418 1 25 . 1 1 7 7 LYS HG3 H 1 1.510 0.004 . 1 . . . A 7 LYS HG3 . 18418 1 26 . 1 1 7 7 LYS HD2 H 1 1.701 0.011 . 1 . . . A 7 LYS HD2 . 18418 1 27 . 1 1 7 7 LYS HD3 H 1 1.701 0.011 . 1 . . . A 7 LYS HD3 . 18418 1 28 . 1 1 7 7 LYS HE2 H 1 3.016 0.001 . 1 . . . A 7 LYS HE2 . 18418 1 29 . 1 1 7 7 LYS HE3 H 1 3.016 0.001 . 1 . . . A 7 LYS HE3 . 18418 1 30 . 1 1 8 8 LYS H H 1 7.734 0.003 . 1 . . . A 8 LYS H . 18418 1 31 . 1 1 8 8 LYS HA H 1 4.159 0.012 . 1 . . . A 8 LYS HA . 18418 1 32 . 1 1 8 8 LYS HB2 H 1 1.830 0.110 . 1 . . . A 8 LYS HB2 . 18418 1 33 . 1 1 8 8 LYS HB3 H 1 1.830 0.110 . 1 . . . A 8 LYS HB3 . 18418 1 34 . 1 1 8 8 LYS HG2 H 1 1.505 0.012 . 1 . . . A 8 LYS HG2 . 18418 1 35 . 1 1 8 8 LYS HG3 H 1 1.505 0.012 . 1 . . . A 8 LYS HG3 . 18418 1 36 . 1 1 8 8 LYS HD2 H 1 1.622 0.006 . 1 . . . A 8 LYS HD2 . 18418 1 37 . 1 1 8 8 LYS HD3 H 1 1.622 0.006 . 1 . . . A 8 LYS HD3 . 18418 1 38 . 1 1 8 8 LYS HE2 H 1 2.984 0.005 . 1 . . . A 8 LYS HE2 . 18418 1 39 . 1 1 8 8 LYS HE3 H 1 2.984 0.005 . 1 . . . A 8 LYS HE3 . 18418 1 40 . 1 1 9 9 ALA H H 1 8.328 0.005 . 1 . . . A 9 ALA H . 18418 1 41 . 1 1 9 9 ALA HA H 1 3.970 0.011 . 1 . . . A 9 ALA HA . 18418 1 42 . 1 1 9 9 ALA HB1 H 1 1.280 0.007 . 1 . . . A 9 ALA HB1 . 18418 1 43 . 1 1 9 9 ALA HB2 H 1 1.280 0.007 . 1 . . . A 9 ALA HB2 . 18418 1 44 . 1 1 9 9 ALA HB3 H 1 1.280 0.007 . 1 . . . A 9 ALA HB3 . 18418 1 45 . 1 1 10 10 ALA H H 1 8.295 0.009 . 1 . . . A 10 ALA H . 18418 1 46 . 1 1 10 10 ALA HA H 1 3.988 0.003 . 1 . . . A 10 ALA HA . 18418 1 47 . 1 1 10 10 ALA HB1 H 1 1.503 0.001 . 1 . . . A 10 ALA HB1 . 18418 1 48 . 1 1 10 10 ALA HB2 H 1 1.503 0.001 . 1 . . . A 10 ALA HB2 . 18418 1 49 . 1 1 10 10 ALA HB3 H 1 1.503 0.001 . 1 . . . A 10 ALA HB3 . 18418 1 50 . 1 1 11 11 HIS H H 1 7.890 0.003 . 1 . . . A 11 HIS H . 18418 1 51 . 1 1 11 11 HIS HA H 1 4.415 0.004 . 1 . . . A 11 HIS HA . 18418 1 52 . 1 1 11 11 HIS HB2 H 1 3.911 1.408 . 1 . . . A 11 HIS HB2 . 18418 1 53 . 1 1 11 11 HIS HB3 H 1 3.911 1.408 . 1 . . . A 11 HIS HB3 . 18418 1 54 . 1 1 11 11 HIS HD2 H 1 8.261 0.000 . 1 . . . A 11 HIS HD2 . 18418 1 55 . 1 1 11 11 HIS HE1 H 1 7.211 0.001 . 1 . . . A 11 HIS HE1 . 18418 1 56 . 1 1 12 12 VAL H H 1 8.154 0.003 . 1 . . . A 12 VAL H . 18418 1 57 . 1 1 12 12 VAL HA H 1 3.848 0.006 . 1 . . . A 12 VAL HA . 18418 1 58 . 1 1 12 12 VAL HB H 1 2.236 0.005 . 1 . . . A 12 VAL HB . 18418 1 59 . 1 1 12 12 VAL HG11 H 1 1.084 0.060 . 1 . . . A 12 VAL HG11 . 18418 1 60 . 1 1 12 12 VAL HG12 H 1 1.084 0.060 . 1 . . . A 12 VAL HG12 . 18418 1 61 . 1 1 12 12 VAL HG13 H 1 1.084 0.060 . 1 . . . A 12 VAL HG13 . 18418 1 62 . 1 1 12 12 VAL HG21 H 1 1.084 0.060 . 1 . . . A 12 VAL HG21 . 18418 1 63 . 1 1 12 12 VAL HG22 H 1 1.084 0.060 . 1 . . . A 12 VAL HG22 . 18418 1 64 . 1 1 12 12 VAL HG23 H 1 1.084 0.060 . 1 . . . A 12 VAL HG23 . 18418 1 65 . 1 1 13 13 GLY H H 1 8.869 0.003 . 1 . . . A 13 GLY H . 18418 1 66 . 1 1 13 13 GLY HA3 H 1 3.714 0.001 . 1 . . . A 13 GLY HA3 . 18418 1 67 . 1 1 14 14 LYS H H 1 8.321 0.006 . 1 . . . A 14 LYS H . 18418 1 68 . 1 1 14 14 LYS HA H 1 4.002 0.010 . 1 . . . A 14 LYS HA . 18418 1 69 . 1 1 14 14 LYS HB2 H 1 1.930 0.012 . 1 . . . A 14 LYS HB2 . 18418 1 70 . 1 1 14 14 LYS HB3 H 1 1.930 0.012 . 1 . . . A 14 LYS HB3 . 18418 1 71 . 1 1 14 14 LYS HG2 H 1 1.509 0.000 . 1 . . . A 14 LYS HG2 . 18418 1 72 . 1 1 14 14 LYS HG3 H 1 1.509 0.000 . 1 . . . A 14 LYS HG3 . 18418 1 73 . 1 1 14 14 LYS HD2 H 1 1.559 0.000 . 1 . . . A 14 LYS HD2 . 18418 1 74 . 1 1 14 14 LYS HD3 H 1 1.559 0.000 . 1 . . . A 14 LYS HD3 . 18418 1 75 . 1 1 14 14 LYS HE2 H 1 2.966 0.000 . 1 . . . A 14 LYS HE2 . 18418 1 76 . 1 1 14 14 LYS HE3 H 1 2.966 0.000 . 1 . . . A 14 LYS HE3 . 18418 1 77 . 1 1 15 15 HIS H H 1 7.749 0.005 . 1 . . . A 15 HIS H . 18418 1 78 . 1 1 15 15 HIS HA H 1 4.413 0.001 . 1 . . . A 15 HIS HA . 18418 1 79 . 1 1 15 15 HIS HB2 H 1 3.330 0.046 . 1 . . . A 15 HIS HB2 . 18418 1 80 . 1 1 15 15 HIS HB3 H 1 3.330 0.046 . 1 . . . A 15 HIS HB3 . 18418 1 81 . 1 1 16 16 VAL H H 1 8.540 0.007 . 1 . . . A 16 VAL H . 18418 1 82 . 1 1 16 16 VAL HA H 1 3.829 0.008 . 1 . . . A 16 VAL HA . 18418 1 83 . 1 1 16 16 VAL HB H 1 2.222 0.005 . 1 . . . A 16 VAL HB . 18418 1 84 . 1 1 16 16 VAL HG11 H 1 1.073 0.055 . 1 . . . A 16 VAL HG11 . 18418 1 85 . 1 1 16 16 VAL HG12 H 1 1.073 0.055 . 1 . . . A 16 VAL HG12 . 18418 1 86 . 1 1 16 16 VAL HG13 H 1 1.073 0.055 . 1 . . . A 16 VAL HG13 . 18418 1 87 . 1 1 16 16 VAL HG21 H 1 1.073 0.055 . 1 . . . A 16 VAL HG21 . 18418 1 88 . 1 1 16 16 VAL HG22 H 1 1.073 0.055 . 1 . . . A 16 VAL HG22 . 18418 1 89 . 1 1 16 16 VAL HG23 H 1 1.073 0.055 . 1 . . . A 16 VAL HG23 . 18418 1 90 . 1 1 17 17 GLY H H 1 8.711 0.002 . 1 . . . A 17 GLY H . 18418 1 91 . 1 1 17 17 GLY HA3 H 1 3.762 0.000 . 1 . . . A 17 GLY HA3 . 18418 1 92 . 1 1 18 18 LYS H H 1 8.312 0.007 . 1 . . . A 18 LYS H . 18418 1 93 . 1 1 18 18 LYS HA H 1 4.065 0.061 . 1 . . . A 18 LYS HA . 18418 1 94 . 1 1 18 18 LYS HB2 H 1 1.961 0.000 . 1 . . . A 18 LYS HB2 . 18418 1 95 . 1 1 18 18 LYS HB3 H 1 1.961 0.000 . 1 . . . A 18 LYS HB3 . 18418 1 96 . 1 1 18 18 LYS HG2 H 1 1.510 0.000 . 1 . . . A 18 LYS HG2 . 18418 1 97 . 1 1 18 18 LYS HG3 H 1 1.510 0.000 . 1 . . . A 18 LYS HG3 . 18418 1 98 . 1 1 18 18 LYS HD2 H 1 1.749 0.008 . 1 . . . A 18 LYS HD2 . 18418 1 99 . 1 1 18 18 LYS HD3 H 1 1.749 0.008 . 1 . . . A 18 LYS HD3 . 18418 1 100 . 1 1 19 19 ALA H H 1 7.968 0.001 . 1 . . . A 19 ALA H . 18418 1 101 . 1 1 19 19 ALA HA H 1 4.215 0.004 . 1 . . . A 19 ALA HA . 18418 1 102 . 1 1 19 19 ALA HB1 H 1 1.559 0.001 . 1 . . . A 19 ALA HB1 . 18418 1 103 . 1 1 19 19 ALA HB2 H 1 1.559 0.001 . 1 . . . A 19 ALA HB2 . 18418 1 104 . 1 1 19 19 ALA HB3 H 1 1.559 0.001 . 1 . . . A 19 ALA HB3 . 18418 1 105 . 1 1 20 20 ALA H H 1 8.562 0.003 . 1 . . . A 20 ALA H . 18418 1 106 . 1 1 20 20 ALA HA H 1 4.162 0.005 . 1 . . . A 20 ALA HA . 18418 1 107 . 1 1 20 20 ALA HB1 H 1 1.606 0.002 . 1 . . . A 20 ALA HB1 . 18418 1 108 . 1 1 20 20 ALA HB2 H 1 1.606 0.002 . 1 . . . A 20 ALA HB2 . 18418 1 109 . 1 1 20 20 ALA HB3 H 1 1.606 0.002 . 1 . . . A 20 ALA HB3 . 18418 1 110 . 1 1 21 21 LEU H H 1 8.437 0.009 . 1 . . . A 21 LEU H . 18418 1 111 . 1 1 21 21 LEU HA H 1 4.175 0.004 . 1 . . . A 21 LEU HA . 18418 1 112 . 1 1 21 21 LEU HB2 H 1 1.885 0.002 . 1 . . . A 21 LEU HB2 . 18418 1 113 . 1 1 21 21 LEU HB3 H 1 1.885 0.002 . 1 . . . A 21 LEU HB3 . 18418 1 114 . 1 1 21 21 LEU HG H 1 0.994 0.001 . 1 . . . A 21 LEU HG . 18418 1 115 . 1 1 22 22 THR H H 1 8.338 0.007 . 1 . . . A 22 THR H . 18418 1 116 . 1 1 22 22 THR HA H 1 3.960 0.005 . 1 . . . A 22 THR HA . 18418 1 117 . 1 1 22 22 THR HB H 1 4.331 0.007 . 1 . . . A 22 THR HB . 18418 1 118 . 1 1 22 22 THR HG21 H 1 1.297 0.006 . 1 . . . A 22 THR HG21 . 18418 1 119 . 1 1 22 22 THR HG22 H 1 1.297 0.006 . 1 . . . A 22 THR HG22 . 18418 1 120 . 1 1 22 22 THR HG23 H 1 1.297 0.006 . 1 . . . A 22 THR HG23 . 18418 1 121 . 1 1 23 23 HIS H H 1 8.067 0.006 . 1 . . . A 23 HIS H . 18418 1 122 . 1 1 23 23 HIS HA H 1 4.333 0.005 . 1 . . . A 23 HIS HA . 18418 1 123 . 1 1 23 23 HIS HE1 H 1 7.208 0.000 . 1 . . . A 23 HIS HE1 . 18418 1 124 . 1 1 24 24 TYR H H 1 8.333 0.007 . 1 . . . A 24 TYR H . 18418 1 125 . 1 1 24 24 TYR HA H 1 4.306 0.004 . 1 . . . A 24 TYR HA . 18418 1 126 . 1 1 24 24 TYR HB2 H 1 3.110 0.041 . 1 . . . A 24 TYR HB2 . 18418 1 127 . 1 1 24 24 TYR HB3 H 1 3.110 0.041 . 1 . . . A 24 TYR HB3 . 18418 1 128 . 1 1 24 24 TYR HD1 H 1 7.207 0.002 . 1 . . . A 24 TYR HD1 . 18418 1 129 . 1 1 24 24 TYR HD2 H 1 7.207 0.002 . 1 . . . A 24 TYR HD2 . 18418 1 130 . 1 1 24 24 TYR HE1 H 1 6.855 0.000 . 1 . . . A 24 TYR HE1 . 18418 1 131 . 1 1 24 24 TYR HE2 H 1 6.855 0.000 . 1 . . . A 24 TYR HE2 . 18418 1 132 . 1 1 25 25 LEU H H 1 8.262 0.003 . 1 . . . A 25 LEU H . 18418 1 133 . 1 1 25 25 LEU HA H 1 4.215 0.004 . 1 . . . A 25 LEU HA . 18418 1 134 . 1 1 25 25 LEU HB2 H 1 1.891 0.007 . 1 . . . A 25 LEU HB2 . 18418 1 135 . 1 1 25 25 LEU HB3 H 1 1.891 0.007 . 1 . . . A 25 LEU HB3 . 18418 1 136 . 1 1 25 25 LEU HG H 1 1.635 0.003 . 1 . . . A 25 LEU HG . 18418 1 137 . 1 1 25 25 LEU HD11 H 1 0.986 0.003 . 1 . . . A 25 LEU HD11 . 18418 1 138 . 1 1 25 25 LEU HD12 H 1 0.986 0.003 . 1 . . . A 25 LEU HD12 . 18418 1 139 . 1 1 25 25 LEU HD13 H 1 0.986 0.003 . 1 . . . A 25 LEU HD13 . 18418 1 140 . 1 1 25 25 LEU HD21 H 1 0.986 0.003 . 1 . . . A 25 LEU HD21 . 18418 1 141 . 1 1 25 25 LEU HD22 H 1 0.986 0.003 . 1 . . . A 25 LEU HD22 . 18418 1 142 . 1 1 25 25 LEU HD23 H 1 0.986 0.003 . 1 . . . A 25 LEU HD23 . 18418 1 stop_ save_