################################### # 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_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 4754 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4754 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 PRO HA H 1 4.187 0.03 . 1 . . . . . . . . 4754 1 2 . 1 1 1 1 PRO HB2 H 1 2.215 0.03 . 1 . . . . . . . . 4754 1 3 . 1 1 1 1 PRO HB3 H 1 2.215 0.03 . 1 . . . . . . . . 4754 1 4 . 1 1 1 1 PRO HG2 H 1 1.892 0.03 . 1 . . . . . . . . 4754 1 5 . 1 1 1 1 PRO HG3 H 1 1.892 0.03 . 1 . . . . . . . . 4754 1 6 . 1 1 1 1 PRO HD2 H 1 3.512 0.03 . 1 . . . . . . . . 4754 1 7 . 1 1 1 1 PRO HD3 H 1 3.512 0.03 . 1 . . . . . . . . 4754 1 8 . 1 1 2 2 CYS H H 1 9.248 0.03 . 1 . . . . . . . . 4754 1 9 . 1 1 2 2 CYS HA H 1 4.522 0.03 . 1 . . . . . . . . 4754 1 10 . 1 1 2 2 CYS HB2 H 1 3.400 0.03 . 1 . . . . . . . . 4754 1 11 . 1 1 2 2 CYS HB3 H 1 2.890 0.03 . 1 . . . . . . . . 4754 1 12 . 1 1 3 3 GLU H H 1 8.936 0.03 . 1 . . . . . . . . 4754 1 13 . 1 1 3 3 GLU HA H 1 4.105 0.03 . 1 . . . . . . . . 4754 1 14 . 1 1 3 3 GLU HB2 H 1 2.220 0.03 . 2 . . . . . . . . 4754 1 15 . 1 1 3 3 GLU HB3 H 1 1.997 0.03 . 2 . . . . . . . . 4754 1 16 . 1 1 4 4 LYS H H 1 9.266 0.03 . 1 . . . . . . . . 4754 1 17 . 1 1 4 4 LYS HA H 1 4.187 0.03 . 1 . . . . . . . . 4754 1 18 . 1 1 4 4 LYS HB2 H 1 1.792 0.03 . 2 . . . . . . . . 4754 1 19 . 1 1 4 4 LYS HB3 H 1 1.586 0.03 . 2 . . . . . . . . 4754 1 20 . 1 1 4 4 LYS HG2 H 1 1.410 0.03 . 1 . . . . . . . . 4754 1 21 . 1 1 4 4 LYS HG3 H 1 1.410 0.03 . 1 . . . . . . . . 4754 1 22 . 1 1 4 4 LYS HD2 H 1 1.475 0.03 . 1 . . . . . . . . 4754 1 23 . 1 1 4 4 LYS HD3 H 1 1.475 0.03 . 1 . . . . . . . . 4754 1 24 . 1 1 5 5 CYS H H 1 7.792 0.03 . 1 . . . . . . . . 4754 1 25 . 1 1 5 5 CYS HA H 1 4.422 0.03 . 1 . . . . . . . . 4754 1 26 . 1 1 5 5 CYS HB2 H 1 2.667 0.03 . 1 . . . . . . . . 4754 1 27 . 1 1 5 5 CYS HB3 H 1 3.418 0.03 . 1 . . . . . . . . 4754 1 28 . 1 1 6 6 THR H H 1 7.552 0.03 . 1 . . . . . . . . 4754 1 29 . 1 1 6 6 THR HA H 1 4.034 0.03 . 1 . . . . . . . . 4754 1 30 . 1 1 6 6 THR HB H 1 3.676 0.03 . 1 . . . . . . . . 4754 1 31 . 1 1 6 6 THR HG21 H 1 1.111 0.03 . 1 . . . . . . . . 4754 1 32 . 1 1 6 6 THR HG22 H 1 1.111 0.03 . 1 . . . . . . . . 4754 1 33 . 1 1 6 6 THR HG23 H 1 1.111 0.03 . 1 . . . . . . . . 4754 1 34 . 1 1 7 7 SER H H 1 8.168 0.03 . 1 . . . . . . . . 4754 1 35 . 1 1 7 7 SER HA H 1 4.545 0.03 . 1 . . . . . . . . 4754 1 36 . 1 1 7 7 SER HB2 H 1 4.392 0.03 . 2 . . . . . . . . 4754 1 37 . 1 1 7 7 SER HB3 H 1 3.823 0.03 . 2 . . . . . . . . 4754 1 38 . 1 1 8 8 GLY H H 1 7.154 0.03 . 1 . . . . . . . . 4754 1 39 . 1 1 8 8 GLY HA2 H 1 4.251 0.03 . 2 . . . . . . . . 4754 1 40 . 1 1 8 8 GLY HA3 H 1 3.447 0.03 . 2 . . . . . . . . 4754 1 41 . 1 1 9 9 CYS H H 1 8.625 0.03 . 1 . . . . . . . . 4754 1 42 . 1 1 9 9 CYS HA H 1 3.952 0.03 . 1 . . . . . . . . 4754 1 43 . 1 1 9 9 CYS HB2 H 1 2.778 0.03 . 1 . . . . . . . . 4754 1 44 . 1 1 9 9 CYS HB3 H 1 2.778 0.03 . 1 . . . . . . . . 4754 1 45 . 1 1 10 10 LYS H H 1 9.100 0.03 . 1 . . . . . . . . 4754 1 46 . 1 1 10 10 LYS HA H 1 4.510 0.03 . 1 . . . . . . . . 4754 1 47 . 1 1 10 10 LYS HB2 H 1 1.986 0.03 . 2 . . . . . . . . 4754 1 48 . 1 1 10 10 LYS HB3 H 1 1.716 0.03 . 2 . . . . . . . . 4754 1 49 . 1 1 10 10 LYS HG2 H 1 1.269 0.03 . 1 . . . . . . . . 4754 1 50 . 1 1 10 10 LYS HG3 H 1 1.269 0.03 . 1 . . . . . . . . 4754 1 51 . 1 1 10 10 LYS HD2 H 1 1.510 0.03 . 1 . . . . . . . . 4754 1 52 . 1 1 10 10 LYS HD3 H 1 1.510 0.03 . 1 . . . . . . . . 4754 1 53 . 1 1 10 10 LYS HE2 H 1 2.843 0.03 . 1 . . . . . . . . 4754 1 54 . 1 1 10 10 LYS HE3 H 1 2.843 0.03 . 1 . . . . . . . . 4754 1 55 . 1 1 11 11 CYS H H 1 8.795 0.03 . 1 . . . . . . . . 4754 1 56 . 1 1 11 11 CYS HA H 1 4.504 0.03 . 1 . . . . . . . . 4754 1 57 . 1 1 11 11 CYS HB2 H 1 2.960 0.03 . 1 . . . . . . . . 4754 1 58 . 1 1 11 11 CYS HB3 H 1 2.508 0.03 . 1 . . . . . . . . 4754 1 59 . 1 1 12 12 PRO HA H 1 3.999 0.03 . 1 . . . . . . . . 4754 1 60 . 1 1 12 12 PRO HB2 H 1 1.927 0.03 . 1 . . . . . . . . 4754 1 61 . 1 1 12 12 PRO HB3 H 1 1.927 0.03 . 1 . . . . . . . . 4754 1 62 . 1 1 12 12 PRO HG2 H 1 1.698 0.03 . 1 . . . . . . . . 4754 1 63 . 1 1 12 12 PRO HG3 H 1 1.698 0.03 . 1 . . . . . . . . 4754 1 64 . 1 1 12 12 PRO HD2 H 1 3.544 0.03 . 2 . . . . . . . . 4754 1 65 . 1 1 12 12 PRO HD3 H 1 2.825 0.03 . 2 . . . . . . . . 4754 1 66 . 1 1 13 13 SER H H 1 6.978 0.03 . 1 . . . . . . . . 4754 1 67 . 1 1 13 13 SER HA H 1 4.522 0.03 . 1 . . . . . . . . 4754 1 68 . 1 1 13 13 SER HB2 H 1 4.064 0.03 . 2 . . . . . . . . 4754 1 69 . 1 1 13 13 SER HB3 H 1 3.823 0.03 . 2 . . . . . . . . 4754 1 70 . 1 1 14 14 LYS H H 1 9.205 0.03 . 1 . . . . . . . . 4754 1 71 . 1 1 14 14 LYS HA H 1 4.193 0.03 . 1 . . . . . . . . 4754 1 72 . 1 1 14 14 LYS HB2 H 1 1.792 0.03 . 1 . . . . . . . . 4754 1 73 . 1 1 14 14 LYS HB3 H 1 1.792 0.03 . 1 . . . . . . . . 4754 1 74 . 1 1 14 14 LYS HG2 H 1 1.387 0.03 . 1 . . . . . . . . 4754 1 75 . 1 1 14 14 LYS HG3 H 1 1.387 0.03 . 1 . . . . . . . . 4754 1 76 . 1 1 14 14 LYS HD2 H 1 1.487 0.03 . 1 . . . . . . . . 4754 1 77 . 1 1 14 14 LYS HD3 H 1 1.487 0.03 . 1 . . . . . . . . 4754 1 78 . 1 1 15 15 ASP H H 1 8.267 0.03 . 1 . . . . . . . . 4754 1 79 . 1 1 15 15 ASP HA H 1 4.246 0.03 . 1 . . . . . . . . 4754 1 80 . 1 1 15 15 ASP HB2 H 1 2.438 0.03 . 1 . . . . . . . . 4754 1 81 . 1 1 15 15 ASP HB3 H 1 2.438 0.03 . 1 . . . . . . . . 4754 1 82 . 1 1 16 16 GLU H H 1 7.435 0.03 . 1 . . . . . . . . 4754 1 83 . 1 1 16 16 GLU HA H 1 3.993 0.03 . 1 . . . . . . . . 4754 1 84 . 1 1 16 16 GLU HB2 H 1 1.686 0.03 . 1 . . . . . . . . 4754 1 85 . 1 1 16 16 GLU HB3 H 1 1.686 0.03 . 1 . . . . . . . . 4754 1 86 . 1 1 16 16 GLU HG2 H 1 2.143 0.03 . 2 . . . . . . . . 4754 1 87 . 1 1 16 16 GLU HG3 H 1 2.072 0.03 . 2 . . . . . . . . 4754 1 88 . 1 1 17 17 CYS H H 1 8.387 0.03 . 1 . . . . . . . . 4754 1 89 . 1 1 17 17 CYS HA H 1 4.802 0.03 . 1 . . . . . . . . 4754 1 90 . 1 1 17 17 CYS HB2 H 1 3.155 0.03 . 1 . . . . . . . . 4754 1 91 . 1 1 17 17 CYS HB3 H 1 2.832 0.03 . 1 . . . . . . . . 4754 1 92 . 1 1 18 18 ALA H H 1 7.576 0.03 . 1 . . . . . . . . 4754 1 93 . 1 1 18 18 ALA HA H 1 4.234 0.03 . 1 . . . . . . . . 4754 1 94 . 1 1 18 18 ALA HB1 H 1 1.387 0.03 . 1 . . . . . . . . 4754 1 95 . 1 1 18 18 ALA HB2 H 1 1.387 0.03 . 1 . . . . . . . . 4754 1 96 . 1 1 18 18 ALA HB3 H 1 1.387 0.03 . 1 . . . . . . . . 4754 1 97 . 1 1 19 19 LYS H H 1 6.907 0.03 . 1 . . . . . . . . 4754 1 98 . 1 1 19 19 LYS HA H 1 4.234 0.03 . 1 . . . . . . . . 4754 1 99 . 1 1 19 19 LYS HB2 H 1 1.915 0.03 . 2 . . . . . . . . 4754 1 100 . 1 1 19 19 LYS HB3 H 1 1.763 0.03 . 2 . . . . . . . . 4754 1 101 . 1 1 19 19 LYS HG2 H 1 1.428 0.03 . 2 . . . . . . . . 4754 1 102 . 1 1 19 19 LYS HG3 H 1 1.311 0.03 . 2 . . . . . . . . 4754 1 103 . 1 1 19 19 LYS HD2 H 1 1.569 0.03 . 2 . . . . . . . . 4754 1 104 . 1 1 19 19 LYS HD3 H 1 1.551 0.03 . 2 . . . . . . . . 4754 1 105 . 1 1 19 19 LYS HE2 H 1 2.796 0.03 . 1 . . . . . . . . 4754 1 106 . 1 1 19 19 LYS HE3 H 1 2.796 0.03 . 1 . . . . . . . . 4754 1 107 . 1 1 20 20 THR H H 1 7.898 0.03 . 1 . . . . . . . . 4754 1 108 . 1 1 20 20 THR HA H 1 4.392 0.03 . 1 . . . . . . . . 4754 1 109 . 1 1 20 20 THR HB H 1 4.070 0.03 . 1 . . . . . . . . 4754 1 110 . 1 1 20 20 THR HG21 H 1 1.164 0.03 . 1 . . . . . . . . 4754 1 111 . 1 1 20 20 THR HG22 H 1 1.164 0.03 . 1 . . . . . . . . 4754 1 112 . 1 1 20 20 THR HG23 H 1 1.164 0.03 . 1 . . . . . . . . 4754 1 113 . 1 1 21 21 CYS H H 1 8.713 0.03 . 1 . . . . . . . . 4754 1 114 . 1 1 21 21 CYS HA H 1 4.457 0.03 . 1 . . . . . . . . 4754 1 115 . 1 1 21 21 CYS HB2 H 1 2.678 0.03 . 1 . . . . . . . . 4754 1 116 . 1 1 21 21 CYS HB3 H 1 3.230 0.03 . 1 . . . . . . . . 4754 1 117 . 1 1 22 22 SER H H 1 9.287 0.03 . 1 . . . . . . . . 4754 1 118 . 1 1 22 22 SER HA H 1 4.604 0.03 . 1 . . . . . . . . 4754 1 119 . 1 1 22 22 SER HB2 H 1 3.412 0.03 . 2 . . . . . . . . 4754 1 120 . 1 1 22 22 SER HB3 H 1 2.860 0.03 . 2 . . . . . . . . 4754 1 121 . 1 1 23 23 LYS H H 1 7.411 0.03 . 1 . . . . . . . . 4754 1 122 . 1 1 23 23 LYS HA H 1 4.445 0.03 . 1 . . . . . . . . 4754 1 123 . 1 1 23 23 LYS HB2 H 1 1.657 0.03 . 2 . . . . . . . . 4754 1 124 . 1 1 23 23 LYS HB3 H 1 1.610 0.03 . 2 . . . . . . . . 4754 1 125 . 1 1 23 23 LYS HG2 H 1 1.217 0.03 . 2 . . . . . . . . 4754 1 126 . 1 1 23 23 LYS HG3 H 1 1.117 0.03 . 2 . . . . . . . . 4754 1 127 . 1 1 23 23 LYS HD2 H 1 1.516 0.03 . 1 . . . . . . . . 4754 1 128 . 1 1 23 23 LYS HD3 H 1 1.516 0.03 . 1 . . . . . . . . 4754 1 129 . 1 1 23 23 LYS HE2 H 1 2.837 0.03 . 1 . . . . . . . . 4754 1 130 . 1 1 23 23 LYS HE3 H 1 2.837 0.03 . 1 . . . . . . . . 4754 1 131 . 1 1 24 24 PRO HA H 1 3.788 0.03 . 1 . . . . . . . . 4754 1 132 . 1 1 24 24 PRO HB2 H 1 2.109 0.03 . 2 . . . . . . . . 4754 1 133 . 1 1 24 24 PRO HB3 H 1 1.686 0.03 . 2 . . . . . . . . 4754 1 134 . 1 1 24 24 PRO HG2 H 1 1.915 0.03 . 1 . . . . . . . . 4754 1 135 . 1 1 24 24 PRO HG3 H 1 1.915 0.03 . 1 . . . . . . . . 4754 1 136 . 1 1 24 24 PRO HD2 H 1 3.612 0.03 . 2 . . . . . . . . 4754 1 137 . 1 1 24 24 PRO HD3 H 1 3.383 0.03 . 2 . . . . . . . . 4754 1 138 . 1 1 25 25 CYS H H 1 8.348 0.03 . 1 . . . . . . . . 4754 1 139 . 1 1 25 25 CYS HA H 1 4.392 0.03 . 1 . . . . . . . . 4754 1 140 . 1 1 25 25 CYS HB2 H 1 3.893 0.03 . 1 . . . . . . . . 4754 1 141 . 1 1 25 25 CYS HB3 H 1 3.230 0.03 . 1 . . . . . . . . 4754 1 142 . 1 1 26 26 SER H H 1 8.367 0.03 . 1 . . . . . . . . 4754 1 143 . 1 1 26 26 SER HA H 1 4.433 0.03 . 1 . . . . . . . . 4754 1 144 . 1 1 26 26 SER HB2 H 1 3.911 0.03 . 2 . . . . . . . . 4754 1 145 . 1 1 26 26 SER HB3 H 1 3.342 0.03 . 2 . . . . . . . . 4754 1 146 . 1 1 27 27 CYS H H 1 7.921 0.03 . 1 . . . . . . . . 4754 1 147 . 1 1 27 27 CYS HA H 1 4.433 0.03 . 1 . . . . . . . . 4754 1 148 . 1 1 27 27 CYS HB2 H 1 2.966 0.03 . 1 . . . . . . . . 4754 1 149 . 1 1 27 27 CYS HB3 H 1 2.966 0.03 . 1 . . . . . . . . 4754 1 150 . 1 1 28 28 CYS H H 1 7.165 0.03 . 1 . . . . . . . . 4754 1 151 . 1 1 28 28 CYS HA H 1 4.692 0.03 . 1 . . . . . . . . 4754 1 152 . 1 1 28 28 CYS HB2 H 1 2.837 0.03 . 1 . . . . . . . . 4754 1 153 . 1 1 28 28 CYS HB3 H 1 3.588 0.03 . 1 . . . . . . . . 4754 1 154 . 1 1 29 29 PRO HA H 1 4.311 0.03 . 1 . . . . . . . . 4754 1 155 . 1 1 29 29 PRO HB2 H 1 2.156 0.03 . 2 . . . . . . . . 4754 1 156 . 1 1 29 29 PRO HB3 H 1 1.903 0.03 . 2 . . . . . . . . 4754 1 157 . 1 1 29 29 PRO HG2 H 1 1.575 0.03 . 2 . . . . . . . . 4754 1 158 . 1 1 29 29 PRO HG3 H 1 1.346 0.03 . 2 . . . . . . . . 4754 1 159 . 1 1 29 29 PRO HD2 H 1 3.700 0.03 . 2 . . . . . . . . 4754 1 160 . 1 1 29 29 PRO HD3 H 1 3.101 0.03 . 2 . . . . . . . . 4754 1 161 . 1 1 30 30 THR H H 1 7.652 0.03 . 1 . . . . . . . . 4754 1 162 . 1 1 30 30 THR HA H 1 4.163 0.03 . 1 . . . . . . . . 4754 1 163 . 1 1 30 30 THR HB H 1 4.034 0.03 . 1 . . . . . . . . 4754 1 164 . 1 1 30 30 THR HG21 H 1 1.035 0.03 . 1 . . . . . . . . 4754 1 165 . 1 1 30 30 THR HG22 H 1 1.035 0.03 . 1 . . . . . . . . 4754 1 166 . 1 1 30 30 THR HG23 H 1 1.035 0.03 . 1 . . . . . . . . 4754 1 stop_ save_ ################################### # 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_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 4754 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4754 2 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 . 2 2 1 1 CD CD CD 113 659.6 . . 1 . . . . . . . . 4754 2 stop_ save_ ################################### # 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_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 4754 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4754 3 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 . 3 2 1 1 CD CD CD 113 638.1 . . 1 . . . . . . . . 4754 3 stop_ save_ ################################### # 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_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 4754 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4754 4 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 . 4 2 1 1 CD CD CD 113 611.7 . . 1 . . . . . . . . 4754 4 stop_ save_