################################### # 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 19557 _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 TOCSY' . . . 19557 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 ALA H H 1 8.146 . . 1 . . . A 1 ALA H . 19557 1 2 . 1 1 1 1 ALA HA H 1 4.325 . . 1 . . . A 1 ALA HA . 19557 1 3 . 1 1 1 1 ALA HB1 H 1 1.384 . . 1 . . . A 1 ALA HB1 . 19557 1 4 . 1 1 1 1 ALA HB2 H 1 1.384 . . 1 . . . A 1 ALA HB2 . 19557 1 5 . 1 1 1 1 ALA HB3 H 1 1.384 . . 1 . . . A 1 ALA HB3 . 19557 1 6 . 1 1 2 2 GLY H H 1 8.312 . . 1 . . . A 2 GLY H . 19557 1 7 . 1 1 2 2 GLY HA2 H 1 3.986 . . 2 . . . A 2 GLY HA2 . 19557 1 8 . 1 1 2 2 GLY HA3 H 1 3.986 . . 2 . . . A 2 GLY HA3 . 19557 1 9 . 1 1 3 3 CYS H H 1 7.987 . . 1 . . . A 3 CYS H . 19557 1 10 . 1 1 3 3 CYS HA H 1 4.705 . . 1 . . . A 3 CYS HA . 19557 1 11 . 1 1 3 3 CYS HB2 H 1 3.029 . . 1 . . . A 3 CYS HB2 . 19557 1 12 . 1 1 3 3 CYS HB3 H 1 3.702 . . 1 . . . A 3 CYS HB3 . 19557 1 13 . 1 1 4 4 ASP H H 1 9.311 . . 1 . . . A 4 ASP H . 19557 1 14 . 1 1 4 4 ASP HA H 1 4.755 . . 1 . . . A 4 ASP HA . 19557 1 15 . 1 1 4 4 ASP HB2 H 1 2.796 . . 2 . . . A 4 ASP HB2 . 19557 1 16 . 1 1 4 4 ASP HB3 H 1 3.033 . . 2 . . . A 4 ASP HB3 . 19557 1 17 . 1 1 5 5 ASP H H 1 8.71 . . 1 . . . A 5 ASP H . 19557 1 18 . 1 1 5 5 ASP HA H 1 4.455 . . 1 . . . A 5 ASP HA . 19557 1 19 . 1 1 5 5 ASP HB2 H 1 2.608 . . 2 . . . A 5 ASP HB2 . 19557 1 20 . 1 1 5 5 ASP HB3 H 1 2.923 . . 2 . . . A 5 ASP HB3 . 19557 1 21 . 1 1 6 6 LYS H H 1 8.652 . . 1 . . . A 6 LYS H . 19557 1 22 . 1 1 6 6 LYS HA H 1 4.609 . . 1 . . . A 6 LYS HA . 19557 1 23 . 1 1 6 6 LYS HB2 H 1 1.835 . . 2 . . . A 6 LYS HB2 . 19557 1 24 . 1 1 6 6 LYS HB3 H 1 1.835 . . 2 . . . A 6 LYS HB3 . 19557 1 25 . 1 1 6 6 LYS HG2 H 1 1.365 . . 2 . . . A 6 LYS HG2 . 19557 1 26 . 1 1 6 6 LYS HG3 H 1 1.365 . . 2 . . . A 6 LYS HG3 . 19557 1 27 . 1 1 6 6 LYS HD2 H 1 1.581 . . 2 . . . A 6 LYS HD2 . 19557 1 28 . 1 1 6 6 LYS HD3 H 1 1.643 . . 2 . . . A 6 LYS HD3 . 19557 1 29 . 1 1 6 6 LYS HE2 H 1 2.98 . . 2 . . . A 6 LYS HE2 . 19557 1 30 . 1 1 6 6 LYS HE3 H 1 2.98 . . 2 . . . A 6 LYS HE3 . 19557 1 31 . 1 1 7 7 CYS H H 1 7.698 . . 1 . . . A 7 CYS H . 19557 1 32 . 1 1 7 7 CYS HA H 1 4.483 . . 1 . . . A 7 CYS HA . 19557 1 33 . 1 1 7 7 CYS HB2 H 1 3.157 . . 2 . . . A 7 CYS HB2 . 19557 1 34 . 1 1 7 7 CYS HB3 H 1 3.23 . . 2 . . . A 7 CYS HB3 . 19557 1 35 . 1 1 8 8 GLY H H 1 8.756 . . 1 . . . A 8 GLY H . 19557 1 36 . 1 1 8 8 GLY HA2 H 1 3.592 . . 2 . . . A 8 GLY HA2 . 19557 1 37 . 1 1 8 8 GLY HA3 H 1 4.581 . . 2 . . . A 8 GLY HA3 . 19557 1 38 . 1 1 9 9 CYS H H 1 8.516 . . 1 . . . A 9 CYS H . 19557 1 39 . 1 1 9 9 CYS HA H 1 4.416 . . 1 . . . A 9 CYS HA . 19557 1 40 . 1 1 9 9 CYS HB2 H 1 3.326 . . 1 . . . A 9 CYS HB2 . 19557 1 41 . 1 1 9 9 CYS HB3 H 1 3.776 . . 1 . . . A 9 CYS HB3 . 19557 1 42 . 1 1 10 10 ALA H H 1 8.503 . . 1 . . . A 10 ALA H . 19557 1 43 . 1 1 10 10 ALA HA H 1 4.144 . . 1 . . . A 10 ALA HA . 19557 1 44 . 1 1 10 10 ALA HB1 H 1 1.357 . . 1 . . . A 10 ALA HB1 . 19557 1 45 . 1 1 10 10 ALA HB2 H 1 1.357 . . 1 . . . A 10 ALA HB2 . 19557 1 46 . 1 1 10 10 ALA HB3 H 1 1.357 . . 1 . . . A 10 ALA HB3 . 19557 1 47 . 1 1 11 11 VAL H H 1 7.998 . . 1 . . . A 11 VAL H . 19557 1 48 . 1 1 11 11 VAL HA H 1 4.232 . . 1 . . . A 11 VAL HA . 19557 1 49 . 1 1 11 11 VAL HB H 1 1.892 . . 1 . . . A 11 VAL HB . 19557 1 50 . 1 1 11 11 VAL HG11 H 1 0.803 . . 2 . . . A 11 VAL HG11 . 19557 1 51 . 1 1 11 11 VAL HG12 H 1 0.803 . . 2 . . . A 11 VAL HG12 . 19557 1 52 . 1 1 11 11 VAL HG13 H 1 0.803 . . 2 . . . A 11 VAL HG13 . 19557 1 53 . 1 1 11 11 VAL HG21 H 1 0.803 . . 2 . . . A 11 VAL HG21 . 19557 1 54 . 1 1 11 11 VAL HG22 H 1 0.803 . . 2 . . . A 11 VAL HG22 . 19557 1 55 . 1 1 11 11 VAL HG23 H 1 0.803 . . 2 . . . A 11 VAL HG23 . 19557 1 56 . 1 1 12 12 PRO HA H 1 4.746 . . 1 . . . A 12 PRO HA . 19557 1 57 . 1 1 12 12 PRO HB2 H 1 1.894 . . 1 . . . A 12 PRO HB2 . 19557 1 58 . 1 1 12 12 PRO HB3 H 1 2.306 . . 1 . . . A 12 PRO HB3 . 19557 1 59 . 1 1 12 12 PRO HG2 H 1 1.818 . . 2 . . . A 12 PRO HG2 . 19557 1 60 . 1 1 12 12 PRO HG3 H 1 1.818 . . 2 . . . A 12 PRO HG3 . 19557 1 61 . 1 1 12 12 PRO HD2 H 1 3.462 . . 1 . . . A 12 PRO HD2 . 19557 1 62 . 1 1 12 12 PRO HD3 H 1 3.555 . . 1 . . . A 12 PRO HD3 . 19557 1 63 . 1 1 13 13 CYS H H 1 8.505 . . 1 . . . A 13 CYS H . 19557 1 64 . 1 1 13 13 CYS HA H 1 4.558 . . 1 . . . A 13 CYS HA . 19557 1 65 . 1 1 13 13 CYS HB2 H 1 2.974 . . 1 . . . A 13 CYS HB2 . 19557 1 66 . 1 1 13 13 CYS HB3 H 1 3.305 . . 1 . . . A 13 CYS HB3 . 19557 1 67 . 1 1 14 14 PRO HA H 1 4.541 . . 1 . . . A 14 PRO HA . 19557 1 68 . 1 1 14 14 PRO HB2 H 1 2.077 . . 2 . . . A 14 PRO HB2 . 19557 1 69 . 1 1 14 14 PRO HB3 H 1 2.2 . . 2 . . . A 14 PRO HB3 . 19557 1 70 . 1 1 14 14 PRO HG2 H 1 1.961 . . 2 . . . A 14 PRO HG2 . 19557 1 71 . 1 1 14 14 PRO HG3 H 1 2.043 . . 2 . . . A 14 PRO HG3 . 19557 1 72 . 1 1 14 14 PRO HD2 H 1 3.871 . . 1 . . . A 14 PRO HD2 . 19557 1 73 . 1 1 14 14 PRO HD3 H 1 4.201 . . 1 . . . A 14 PRO HD3 . 19557 1 74 . 1 1 15 15 GLY H H 1 8.816 . . 1 . . . A 15 GLY H . 19557 1 75 . 1 1 15 15 GLY HA2 H 1 3.643 . . 1 . . . A 15 GLY HA2 . 19557 1 76 . 1 1 15 15 GLY HA3 H 1 4.119 . . 1 . . . A 15 GLY HA3 . 19557 1 77 . 1 1 16 16 GLY H H 1 8.392 . . 1 . . . A 16 GLY H . 19557 1 78 . 1 1 16 16 GLY HA2 H 1 3.824 . . 2 . . . A 16 GLY HA2 . 19557 1 79 . 1 1 16 16 GLY HA3 H 1 4.088 . . 2 . . . A 16 GLY HA3 . 19557 1 80 . 1 1 17 17 THR HA H 1 4.285 . . 1 . . . A 17 THR HA . 19557 1 81 . 1 1 17 17 THR HB H 1 4.057 . . 1 . . . A 17 THR HB . 19557 1 82 . 1 1 17 17 THR HG21 H 1 1.268 . . 1 . . . A 17 THR HG21 . 19557 1 83 . 1 1 17 17 THR HG22 H 1 1.268 . . 1 . . . A 17 THR HG22 . 19557 1 84 . 1 1 17 17 THR HG23 H 1 1.268 . . 1 . . . A 17 THR HG23 . 19557 1 85 . 1 1 18 18 GLY H H 1 8.328 . . 1 . . . A 18 GLY H . 19557 1 86 . 1 1 18 18 GLY HA2 H 1 3.668 . . 2 . . . A 18 GLY HA2 . 19557 1 87 . 1 1 18 18 GLY HA3 H 1 4.097 . . 2 . . . A 18 GLY HA3 . 19557 1 88 . 1 1 19 19 CYS H H 1 7.27 . . 1 . . . A 19 CYS H . 19557 1 89 . 1 1 19 19 CYS HA H 1 4.319 . . 1 . . . A 19 CYS HA . 19557 1 90 . 1 1 19 19 CYS HB2 H 1 2.393 . . 1 . . . A 19 CYS HB2 . 19557 1 91 . 1 1 19 19 CYS HB3 H 1 3.013 . . 1 . . . A 19 CYS HB3 . 19557 1 92 . 1 1 20 20 ARG H H 1 8.235 . . 1 . . . A 20 ARG H . 19557 1 93 . 1 1 20 20 ARG HA H 1 4.39 . . 1 . . . A 20 ARG HA . 19557 1 94 . 1 1 20 20 ARG HB2 H 1 1.994 . . 2 . . . A 20 ARG HB2 . 19557 1 95 . 1 1 20 20 ARG HB3 H 1 2.073 . . 2 . . . A 20 ARG HB3 . 19557 1 96 . 1 1 20 20 ARG HG2 H 1 1.759 . . 2 . . . A 20 ARG HG2 . 19557 1 97 . 1 1 20 20 ARG HG3 H 1 1.759 . . 2 . . . A 20 ARG HG3 . 19557 1 98 . 1 1 20 20 ARG HD2 H 1 3.194 . . 2 . . . A 20 ARG HD2 . 19557 1 99 . 1 1 20 20 ARG HD3 H 1 3.194 . . 2 . . . A 20 ARG HD3 . 19557 1 100 . 1 1 21 21 CYS H H 1 8.472 . . 1 . . . A 21 CYS H . 19557 1 101 . 1 1 21 21 CYS HA H 1 4.426 . . 1 . . . A 21 CYS HA . 19557 1 102 . 1 1 21 21 CYS HB2 H 1 2.576 . . 2 . . . A 21 CYS HB2 . 19557 1 103 . 1 1 21 21 CYS HB3 H 1 3.097 . . 2 . . . A 21 CYS HB3 . 19557 1 104 . 1 1 22 22 THR H H 1 7.885 . . 1 . . . A 22 THR H . 19557 1 105 . 1 1 22 22 THR HA H 1 4.28 . . 1 . . . A 22 THR HA . 19557 1 106 . 1 1 22 22 THR HB H 1 4.169 . . 1 . . . A 22 THR HB . 19557 1 107 . 1 1 22 22 THR HG21 H 1 1.228 . . 1 . . . A 22 THR HG21 . 19557 1 108 . 1 1 22 22 THR HG22 H 1 1.228 . . 1 . . . A 22 THR HG22 . 19557 1 109 . 1 1 22 22 THR HG23 H 1 1.228 . . 1 . . . A 22 THR HG23 . 19557 1 110 . 1 1 24 24 ALA H H 1 8.028 . . 1 . . . A 24 ALA H . 19557 1 111 . 1 1 24 24 ALA HA H 1 4.333 . . 1 . . . A 24 ALA HA . 19557 1 112 . 1 1 24 24 ALA HB1 H 1 1.412 . . 1 . . . A 24 ALA HB1 . 19557 1 113 . 1 1 24 24 ALA HB2 H 1 1.412 . . 1 . . . A 24 ALA HB2 . 19557 1 114 . 1 1 24 24 ALA HB3 H 1 1.412 . . 1 . . . A 24 ALA HB3 . 19557 1 115 . 1 1 25 25 ARG H H 1 7.983 . . 1 . . . A 25 ARG H . 19557 1 116 . 1 1 25 25 ARG HA H 1 4.356 . . 1 . . . A 25 ARG HA . 19557 1 117 . 1 1 25 25 ARG HB2 H 1 1.781 . . 2 . . . A 25 ARG HB2 . 19557 1 118 . 1 1 25 25 ARG HB3 H 1 1.885 . . 2 . . . A 25 ARG HB3 . 19557 1 119 . 1 1 25 25 ARG HG2 H 1 1.633 . . 2 . . . A 25 ARG HG2 . 19557 1 120 . 1 1 25 25 ARG HG3 H 1 1.633 . . 2 . . . A 25 ARG HG3 . 19557 1 121 . 1 1 25 25 ARG HD2 H 1 3.195 . . 2 . . . A 25 ARG HD2 . 19557 1 122 . 1 1 25 25 ARG HD3 H 1 3.195 . . 2 . . . A 25 ARG HD3 . 19557 1 123 . 1 1 30 30 ALA H H 1 8.295 . . 1 . . . A 30 ALA H . 19557 1 124 . 1 1 30 30 ALA HA H 1 4.287 . . 1 . . . A 30 ALA HA . 19557 1 125 . 1 1 30 30 ALA HB1 H 1 1.391 . . 1 . . . A 30 ALA HB1 . 19557 1 126 . 1 1 30 30 ALA HB2 H 1 1.391 . . 1 . . . A 30 ALA HB2 . 19557 1 127 . 1 1 30 30 ALA HB3 H 1 1.391 . . 1 . . . A 30 ALA HB3 . 19557 1 128 . 1 1 31 31 GLY H H 1 8.175 . . 1 . . . A 31 GLY H . 19557 1 129 . 1 1 31 31 GLY HA2 H 1 3.952 . . 2 . . . A 31 GLY HA2 . 19557 1 130 . 1 1 31 31 GLY HA3 H 1 3.952 . . 2 . . . A 31 GLY HA3 . 19557 1 stop_ save_