################################### # 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 4725 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 ; 113Cd chemical shifts at 298K are: 648.6 ppm for Cd(II), 646.3 ppm for Cd(III) and 640.8 ppm for Cd(V) ; _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 . 4725 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 4.54 0.03 . 1 . . . . . . . . 4725 1 2 . 1 1 1 1 PRO HB2 H 1 2.31 0.03 . 2 . . . . . . . . 4725 1 3 . 1 1 1 1 PRO HB3 H 1 2.11 0.03 . 2 . . . . . . . . 4725 1 4 . 1 1 1 1 PRO HD2 H 1 3.52 0.03 . 2 . . . . . . . . 4725 1 5 . 1 1 1 1 PRO HD3 H 1 3.42 0.03 . 2 . . . . . . . . 4725 1 6 . 1 1 2 2 GLY HA2 H 1 4.08 0.03 . 2 . . . . . . . . 4725 1 7 . 1 1 2 2 GLY HA3 H 1 3.92 0.03 . 2 . . . . . . . . 4725 1 8 . 1 1 2 2 GLY CA C 13 42.18 0.3 . 1 . . . . . . . . 4725 1 9 . 1 1 3 3 PRO HA H 1 4.44 0.03 . 1 . . . . . . . . 4725 1 10 . 1 1 3 3 PRO HB2 H 1 2.165 0.03 . 2 . . . . . . . . 4725 1 11 . 1 1 3 3 PRO HD2 H 1 3.79 0.03 . 2 . . . . . . . . 4725 1 12 . 1 1 3 3 PRO HD3 H 1 3.38 0.03 . 2 . . . . . . . . 4725 1 13 . 1 1 4 4 CYS H H 1 7.59 0.03 . 1 . . . . . . . . 4725 1 14 . 1 1 4 4 CYS HA H 1 4.92 0.03 . 1 . . . . . . . . 4725 1 15 . 1 1 4 4 CYS HB2 H 1 3.12 0.03 . 2 . . . . . . . . 4725 1 16 . 1 1 4 4 CYS HB3 H 1 3.00 0.03 . 2 . . . . . . . . 4725 1 17 . 1 1 4 4 CYS CA C 13 54.33 0.3 . 1 . . . . . . . . 4725 1 18 . 1 1 4 4 CYS CB C 13 30.45 0.3 . 1 . . . . . . . . 4725 1 19 . 1 1 5 5 CYS H H 1 10.08 0.03 . 1 . . . . . . . . 4725 1 20 . 1 1 5 5 CYS HA H 1 4.60 0.03 . 1 . . . . . . . . 4725 1 21 . 1 1 5 5 CYS CA C 13 58.09 0.3 . 1 . . . . . . . . 4725 1 22 . 1 1 5 5 CYS CB C 13 25.72 0.3 . 1 . . . . . . . . 4725 1 23 . 1 1 6 6 LYS H H 1 8.45 0.03 . 1 . . . . . . . . 4725 1 24 . 1 1 6 6 LYS HA H 1 3.84 0.03 . 1 . . . . . . . . 4725 1 25 . 1 1 6 6 LYS HB2 H 1 1.67 0.03 . 2 . . . . . . . . 4725 1 26 . 1 1 6 6 LYS HB3 H 1 1.59 0.03 . 2 . . . . . . . . 4725 1 27 . 1 1 6 6 LYS CA C 13 57.70 0.3 . 1 . . . . . . . . 4725 1 28 . 1 1 6 6 LYS CB C 13 30.02 0.3 . 1 . . . . . . . . 4725 1 29 . 1 1 6 6 LYS CG C 13 22.95 0.3 . 1 . . . . . . . . 4725 1 30 . 1 1 7 7 ASP H H 1 8.74 0.03 . 1 . . . . . . . . 4725 1 31 . 1 1 7 7 ASP HA H 1 4.65 0.03 . 1 . . . . . . . . 4725 1 32 . 1 1 7 7 ASP HB2 H 1 2.63 0.03 . 2 . . . . . . . . 4725 1 33 . 1 1 7 7 ASP HB3 H 1 2.47 0.03 . 2 . . . . . . . . 4725 1 34 . 1 1 8 8 LYS H H 1 7.68 0.03 . 1 . . . . . . . . 4725 1 35 . 1 1 8 8 LYS HA H 1 4.29 0.03 . 1 . . . . . . . . 4725 1 36 . 1 1 8 8 LYS HB2 H 1 1.86 0.03 . 2 . . . . . . . . 4725 1 37 . 1 1 8 8 LYS HB3 H 1 1.63 0.03 . 2 . . . . . . . . 4725 1 38 . 1 1 8 8 LYS HG2 H 1 1.26 0.03 . 2 . . . . . . . . 4725 1 39 . 1 1 8 8 LYS HG3 H 1 0.90 0.03 . 2 . . . . . . . . 4725 1 40 . 1 1 8 8 LYS CA C 13 52.18 0.3 . 1 . . . . . . . . 4725 1 41 . 1 1 8 8 LYS CB C 13 31.15 0.3 . 1 . . . . . . . . 4725 1 42 . 1 1 8 8 LYS CG C 13 20.56 0.3 . 1 . . . . . . . . 4725 1 43 . 1 1 8 8 LYS CD C 13 26.82 0.3 . 1 . . . . . . . . 4725 1 44 . 1 1 8 8 LYS CE C 13 39.75 0.3 . 1 . . . . . . . . 4725 1 45 . 1 1 9 9 CYS H H 1 8.77 0.03 . 1 . . . . . . . . 4725 1 46 . 1 1 9 9 CYS HA H 1 4.26 0.03 . 1 . . . . . . . . 4725 1 47 . 1 1 9 9 CYS HB2 H 1 2.76 0.03 . 2 . . . . . . . . 4725 1 48 . 1 1 9 9 CYS HB3 H 1 2.84 0.03 . 2 . . . . . . . . 4725 1 49 . 1 1 10 10 GLU H H 1 8.68 0.03 . 1 . . . . . . . . 4725 1 50 . 1 1 10 10 GLU HA H 1 4.63 0.03 . 1 . . . . . . . . 4725 1 51 . 1 1 10 10 GLU HB2 H 1 2.19 0.03 . 2 . . . . . . . . 4725 1 52 . 1 1 10 10 GLU HG2 H 1 2.37 0.03 . 2 . . . . . . . . 4725 1 53 . 1 1 10 10 GLU HG3 H 1 2.11 0.03 . 2 . . . . . . . . 4725 1 54 . 1 1 10 10 GLU CA C 13 53.90 0.3 . 1 . . . . . . . . 4725 1 55 . 1 1 11 11 CYS H H 1 8.22 0.03 . 1 . . . . . . . . 4725 1 56 . 1 1 11 11 CYS HA H 1 4.60 0.03 . 1 . . . . . . . . 4725 1 57 . 1 1 11 11 CYS HB2 H 1 2.52 0.03 . 2 . . . . . . . . 4725 1 58 . 1 1 11 11 CYS HB3 H 1 2.81 0.03 . 2 . . . . . . . . 4725 1 59 . 1 1 11 11 CYS CA C 13 63.95 0.3 . 1 . . . . . . . . 4725 1 60 . 1 1 12 12 ALA H H 1 8.83 0.03 . 1 . . . . . . . . 4725 1 61 . 1 1 12 12 ALA HA H 1 4.14 0.03 . 1 . . . . . . . . 4725 1 62 . 1 1 12 12 ALA HB1 H 1 1.34 0.03 . 1 . . . . . . . . 4725 1 63 . 1 1 12 12 ALA HB2 H 1 1.34 0.03 . 1 . . . . . . . . 4725 1 64 . 1 1 12 12 ALA HB3 H 1 1.34 0.03 . 1 . . . . . . . . 4725 1 65 . 1 1 12 12 ALA CB C 13 15.44 0.3 . 1 . . . . . . . . 4725 1 66 . 1 1 13 13 GLU H H 1 7.72 0.03 . 1 . . . . . . . . 4725 1 67 . 1 1 13 13 GLU HA H 1 4.33 0.03 . 1 . . . . . . . . 4725 1 68 . 1 1 13 13 GLU HB2 H 1 2.16 0.03 . 2 . . . . . . . . 4725 1 69 . 1 1 13 13 GLU HB3 H 1 2.05 0.03 . 2 . . . . . . . . 4725 1 70 . 1 1 13 13 GLU CA C 13 53.79 0.3 . 1 . . . . . . . . 4725 1 71 . 1 1 13 13 GLU CB C 13 27.48 0.3 . 1 . . . . . . . . 4725 1 72 . 1 1 13 13 GLU CG C 13 34.05 0.3 . 1 . . . . . . . . 4725 1 73 . 1 1 14 14 GLY H H 1 7.91 0.03 . 1 . . . . . . . . 4725 1 74 . 1 1 14 14 GLY HA2 H 1 4.12 0.03 . 1 . . . . . . . . 4725 1 75 . 1 1 14 14 GLY CA C 13 44.17 0.3 . 1 . . . . . . . . 4725 1 76 . 1 1 15 15 GLY H H 1 8.18 0.03 . 1 . . . . . . . . 4725 1 77 . 1 1 15 15 GLY HA2 H 1 4.27 0.03 . 2 . . . . . . . . 4725 1 78 . 1 1 15 15 GLY HA3 H 1 3.72 0.03 . 2 . . . . . . . . 4725 1 79 . 1 1 15 15 GLY CA C 13 43.23 0.3 . 1 . . . . . . . . 4725 1 80 . 1 1 16 16 CYS H H 1 8.65 0.03 . 1 . . . . . . . . 4725 1 81 . 1 1 16 16 CYS HA H 1 4.78 0.03 . 1 . . . . . . . . 4725 1 82 . 1 1 16 16 CYS HB2 H 1 3.13 0.03 . 2 . . . . . . . . 4725 1 83 . 1 1 16 16 CYS HB3 H 1 3.05 0.03 . 2 . . . . . . . . 4725 1 84 . 1 1 16 16 CYS CA C 13 60.71 0.3 . 1 . . . . . . . . 4725 1 85 . 1 1 16 16 CYS CB C 13 29.51 0.3 . 1 . . . . . . . . 4725 1 86 . 1 1 17 17 LYS H H 1 9.40 0.03 . 1 . . . . . . . . 4725 1 87 . 1 1 17 17 LYS HA H 1 4.70 0.03 . 1 . . . . . . . . 4725 1 88 . 1 1 17 17 LYS HB2 H 1 1.97 0.03 . 2 . . . . . . . . 4725 1 89 . 1 1 17 17 LYS HB3 H 1 1.40 0.03 . 2 . . . . . . . . 4725 1 90 . 1 1 17 17 LYS CA C 13 50.93 0.3 . 1 . . . . . . . . 4725 1 91 . 1 1 17 17 LYS CB C 13 33.97 0.3 . 1 . . . . . . . . 4725 1 92 . 1 1 18 18 THR H H 1 8.71 0.03 . 1 . . . . . . . . 4725 1 93 . 1 1 18 18 THR HA H 1 3.87 0.03 . 1 . . . . . . . . 4725 1 94 . 1 1 18 18 THR HB H 1 3.89 0.03 . 1 . . . . . . . . 4725 1 95 . 1 1 18 18 THR HG21 H 1 1.17 0.03 . 1 . . . . . . . . 4725 1 96 . 1 1 18 18 THR HG22 H 1 1.17 0.03 . 1 . . . . . . . . 4725 1 97 . 1 1 18 18 THR HG23 H 1 1.17 0.03 . 1 . . . . . . . . 4725 1 98 . 1 1 18 18 THR CA C 13 62.70 0.3 . 1 . . . . . . . . 4725 1 99 . 1 1 18 18 THR CB C 13 66.53 0.3 . 1 . . . . . . . . 4725 1 100 . 1 1 19 19 GLY H H 1 9.42 0.03 . 1 . . . . . . . . 4725 1 101 . 1 1 19 19 GLY HA2 H 1 4.19 0.03 . 2 . . . . . . . . 4725 1 102 . 1 1 19 19 GLY HA3 H 1 3.53 0.03 . 2 . . . . . . . . 4725 1 103 . 1 1 20 20 CYS H H 1 7.23 0.03 . 1 . . . . . . . . 4725 1 104 . 1 1 20 20 CYS HA H 1 3.92 0.03 . 1 . . . . . . . . 4725 1 105 . 1 1 20 20 CYS HB2 H 1 2.85 0.03 . 2 . . . . . . . . 4725 1 106 . 1 1 20 20 CYS HB3 H 1 3.11 0.03 . 2 . . . . . . . . 4725 1 107 . 1 1 21 21 LYS H H 1 9.61 0.03 . 1 . . . . . . . . 4725 1 108 . 1 1 21 21 LYS HA H 1 4.53 0.03 . 1 . . . . . . . . 4725 1 109 . 1 1 21 21 LYS HB2 H 1 2.07 0.03 . 2 . . . . . . . . 4725 1 110 . 1 1 21 21 LYS CA C 13 52.61 0.3 . 1 . . . . . . . . 4725 1 111 . 1 1 21 21 LYS CB C 13 31.58 0.3 . 1 . . . . . . . . 4725 1 112 . 1 1 22 22 CYS H H 1 9.27 0.03 . 1 . . . . . . . . 4725 1 113 . 1 1 22 22 CYS HA H 1 4.30 0.03 . 1 . . . . . . . . 4725 1 114 . 1 1 22 22 CYS HB2 H 1 2.79 0.03 . 2 . . . . . . . . 4725 1 115 . 1 1 22 22 CYS HB3 H 1 3.06 0.03 . 2 . . . . . . . . 4725 1 116 . 1 1 22 22 CYS CA C 13 58.09 0.3 . 1 . . . . . . . . 4725 1 117 . 1 1 22 22 CYS CB C 13 30.18 0.3 . 1 . . . . . . . . 4725 1 118 . 1 1 23 23 THR H H 1 8.92 0.03 . 1 . . . . . . . . 4725 1 119 . 1 1 23 23 THR HA H 1 4.60 0.03 . 1 . . . . . . . . 4725 1 120 . 1 1 23 23 THR HG21 H 1 1.24 0.03 . 1 . . . . . . . . 4725 1 121 . 1 1 23 23 THR HG22 H 1 1.24 0.03 . 1 . . . . . . . . 4725 1 122 . 1 1 23 23 THR HG23 H 1 1.24 0.03 . 1 . . . . . . . . 4725 1 123 . 1 1 23 23 THR CB C 13 66.57 0.3 . 1 . . . . . . . . 4725 1 124 . 1 1 24 24 SER H H 1 9.57 0.03 . 1 . . . . . . . . 4725 1 125 . 1 1 24 24 SER HA H 1 4.53 0.03 . 1 . . . . . . . . 4725 1 126 . 1 1 24 24 SER HB2 H 1 3.90 0.03 . 2 . . . . . . . . 4725 1 127 . 1 1 24 24 SER HB3 H 1 3.76 0.03 . 2 . . . . . . . . 4725 1 128 . 1 1 24 24 SER CA C 13 57.66 0.3 . 1 . . . . . . . . 4725 1 129 . 1 1 24 24 SER CB C 13 61.72 0.3 . 1 . . . . . . . . 4725 1 130 . 1 1 25 25 CYS H H 1 7.38 0.03 . 1 . . . . . . . . 4725 1 131 . 1 1 25 25 CYS HA H 1 4.97 0.03 . 1 . . . . . . . . 4725 1 132 . 1 1 25 25 CYS HB2 H 1 3.57 0.03 . 2 . . . . . . . . 4725 1 133 . 1 1 25 25 CYS HB3 H 1 2.97 0.03 . 2 . . . . . . . . 4725 1 134 . 1 1 25 25 CYS CA C 13 52.73 0.3 . 1 . . . . . . . . 4725 1 135 . 1 1 25 25 CYS CB C 13 32.87 0.3 . 1 . . . . . . . . 4725 1 136 . 1 1 26 26 ARG H H 1 8.65 0.03 . 1 . . . . . . . . 4725 1 137 . 1 1 26 26 ARG HA H 1 5.02 0.03 . 1 . . . . . . . . 4725 1 138 . 1 1 26 26 ARG HB2 H 1 1.71 0.03 . 2 . . . . . . . . 4725 1 139 . 1 1 26 26 ARG HB3 H 1 1.63 0.03 . 2 . . . . . . . . 4725 1 140 . 1 1 26 26 ARG HG2 H 1 1.57 0.03 . 2 . . . . . . . . 4725 1 141 . 1 1 26 26 ARG HG3 H 1 1.47 0.03 . 2 . . . . . . . . 4725 1 142 . 1 1 26 26 ARG CA C 13 55.90 0.3 . 1 . . . . . . . . 4725 1 143 . 1 1 27 27 CYS H H 1 8.36 0.03 . 1 . . . . . . . . 4725 1 144 . 1 1 27 27 CYS HA H 1 3.51 0.03 . 1 . . . . . . . . 4725 1 145 . 1 1 27 27 CYS HB2 H 1 2.49 0.03 . 2 . . . . . . . . 4725 1 146 . 1 1 27 27 CYS HB3 H 1 2.88 0.03 . 2 . . . . . . . . 4725 1 147 . 1 1 27 27 CYS CA C 13 59.54 0.3 . 1 . . . . . . . . 4725 1 148 . 1 1 27 27 CYS CB C 13 28.22 0.3 . 1 . . . . . . . . 4725 1 149 . 1 1 28 28 ALA H H 1 8.11 0.03 . 1 . . . . . . . . 4725 1 150 . 1 1 28 28 ALA HA H 1 4.00 0.03 . 1 . . . . . . . . 4725 1 151 . 1 1 28 28 ALA HB1 H 1 1.26 0.03 . 1 . . . . . . . . 4725 1 152 . 1 1 28 28 ALA HB2 H 1 1.26 0.03 . 1 . . . . . . . . 4725 1 153 . 1 1 28 28 ALA HB3 H 1 1.26 0.03 . 1 . . . . . . . . 4725 1 154 . 1 1 28 28 ALA CA C 13 51.48 0.3 . 1 . . . . . . . . 4725 1 155 . 1 1 28 28 ALA CB C 13 18.06 0.3 . 1 . . . . . . . . 4725 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 4725 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 4725 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 113 648.6 . . 1 . . . . . . . . 4725 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 4725 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 4725 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 113 646.3 . . 1 . . . . . . . . 4725 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 4725 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_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 . 4725 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 113 640.8 . . 1 . . . . . . . . 4725 4 stop_ save_