################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 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 2 2 ASP HA H 1 4.65 . . 1 . . . . . . . . 4363 1 2 . 1 1 2 2 ASP HB2 H 1 2.66 . . 2 . . . . . . . . 4363 1 3 . 1 1 3 3 VAL H H 1 8.03 . . 1 . . . . . . . . 4363 1 4 . 1 1 3 3 VAL HA H 1 4.38 . . 1 . . . . . . . . 4363 1 5 . 1 1 3 3 VAL HB H 1 2.06 . . 1 . . . . . . . . 4363 1 6 . 1 1 3 3 VAL HG11 H 1 0.83 . . 2 . . . . . . . . 4363 1 7 . 1 1 3 3 VAL HG12 H 1 0.83 . . 2 . . . . . . . . 4363 1 8 . 1 1 3 3 VAL HG13 H 1 0.83 . . 2 . . . . . . . . 4363 1 9 . 1 1 3 3 VAL HG21 H 1 0.78 . . 2 . . . . . . . . 4363 1 10 . 1 1 3 3 VAL HG22 H 1 0.78 . . 2 . . . . . . . . 4363 1 11 . 1 1 3 3 VAL HG23 H 1 0.78 . . 2 . . . . . . . . 4363 1 12 . 1 1 4 4 LYS H H 1 7.38 . . 1 . . . . . . . . 4363 1 13 . 1 1 4 4 LYS HA H 1 4.34 . . 1 . . . . . . . . 4363 1 14 . 1 1 4 4 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 4363 1 15 . 1 1 4 4 LYS HB3 H 1 1.59 . . 2 . . . . . . . . 4363 1 16 . 1 1 4 4 LYS HG2 H 1 1.35 . . 2 . . . . . . . . 4363 1 17 . 1 1 4 4 LYS HG3 H 1 1.16 . . 2 . . . . . . . . 4363 1 18 . 1 1 4 4 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 4363 1 19 . 1 1 4 4 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 4363 1 20 . 1 1 5 5 CYS H H 1 7.81 . . 1 . . . . . . . . 4363 1 21 . 1 1 5 5 CYS HA H 1 4.91 . . 1 . . . . . . . . 4363 1 22 . 1 1 5 5 CYS HB2 H 1 3.32 . . 1 . . . . . . . . 4363 1 23 . 1 1 5 5 CYS HB3 H 1 2.85 . . 1 . . . . . . . . 4363 1 24 . 1 1 6 6 VAL H H 1 9.68 . . 1 . . . . . . . . 4363 1 25 . 1 1 6 6 VAL HA H 1 3.71 . . 1 . . . . . . . . 4363 1 26 . 1 1 6 6 VAL HB H 1 2.23 . . 1 . . . . . . . . 4363 1 27 . 1 1 6 6 VAL HG11 H 1 1.19 . . 2 . . . . . . . . 4363 1 28 . 1 1 6 6 VAL HG12 H 1 1.19 . . 2 . . . . . . . . 4363 1 29 . 1 1 6 6 VAL HG13 H 1 1.19 . . 2 . . . . . . . . 4363 1 30 . 1 1 6 6 VAL HG21 H 1 0.94 . . 2 . . . . . . . . 4363 1 31 . 1 1 6 6 VAL HG22 H 1 0.94 . . 2 . . . . . . . . 4363 1 32 . 1 1 6 6 VAL HG23 H 1 0.94 . . 2 . . . . . . . . 4363 1 33 . 1 1 7 7 CYS H H 1 7.67 . . 1 . . . . . . . . 4363 1 34 . 1 1 7 7 CYS HA H 1 3.62 . . 1 . . . . . . . . 4363 1 35 . 1 1 7 7 CYS HB2 H 1 3.07 . . 1 . . . . . . . . 4363 1 36 . 1 1 7 7 CYS HB3 H 1 3.03 . . 1 . . . . . . . . 4363 1 37 . 1 1 8 8 CYS H H 1 7.15 . . 1 . . . . . . . . 4363 1 38 . 1 1 8 8 CYS HA H 1 4.22 . . 1 . . . . . . . . 4363 1 39 . 1 1 8 8 CYS HB2 H 1 3.23 . . 2 . . . . . . . . 4363 1 40 . 1 1 8 8 CYS HB3 H 1 2.65 . . 2 . . . . . . . . 4363 1 41 . 1 1 9 9 THR H H 1 8.54 . . 1 . . . . . . . . 4363 1 42 . 1 1 9 9 THR HA H 1 3.93 . . 1 . . . . . . . . 4363 1 43 . 1 1 9 9 THR HB H 1 4.26 . . 1 . . . . . . . . 4363 1 44 . 1 1 9 9 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4363 1 45 . 1 1 9 9 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4363 1 46 . 1 1 9 9 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4363 1 47 . 1 1 10 10 GLU H H 1 7.87 . . 1 . . . . . . . . 4363 1 48 . 1 1 10 10 GLU HA H 1 4.25 . . 1 . . . . . . . . 4363 1 49 . 1 1 10 10 GLU HB2 H 1 1.88 . . 2 . . . . . . . . 4363 1 50 . 1 1 10 10 GLU HB3 H 1 2.16 . . 2 . . . . . . . . 4363 1 51 . 1 1 10 10 GLU HG2 H 1 2.23 . . 2 . . . . . . . . 4363 1 52 . 1 1 10 10 GLU HG3 H 1 2.44 . . 2 . . . . . . . . 4363 1 53 . 1 1 11 11 GLY H H 1 7.63 . . 1 . . . . . . . . 4363 1 54 . 1 1 11 11 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4363 1 55 . 1 1 11 11 GLY HA3 H 1 3.80 . . 2 . . . . . . . . 4363 1 56 . 1 1 12 12 LYS H H 1 8.25 . . 1 . . . . . . . . 4363 1 57 . 1 1 12 12 LYS HA H 1 4.28 . . 1 . . . . . . . . 4363 1 58 . 1 1 12 12 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 4363 1 59 . 1 1 12 12 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4363 1 60 . 1 1 12 12 LYS HG2 H 1 1.36 . . 1 . . . . . . . . 4363 1 61 . 1 1 12 12 LYS HG3 H 1 1.36 . . 1 . . . . . . . . 4363 1 62 . 1 1 12 12 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 4363 1 63 . 1 1 12 12 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 4363 1 64 . 1 1 12 12 LYS HE2 H 1 2.93 . . 1 . . . . . . . . 4363 1 65 . 1 1 12 12 LYS HE3 H 1 2.93 . . 1 . . . . . . . . 4363 1 66 . 1 1 13 13 GLU H H 1 8.30 . . 1 . . . . . . . . 4363 1 67 . 1 1 13 13 GLU HA H 1 3.88 . . 1 . . . . . . . . 4363 1 68 . 1 1 13 13 GLU HB2 H 1 2.10 . . 2 . . . . . . . . 4363 1 69 . 1 1 13 13 GLU HB3 H 1 2.12 . . 2 . . . . . . . . 4363 1 70 . 1 1 13 13 GLU HG2 H 1 1.79 . . 1 . . . . . . . . 4363 1 71 . 1 1 13 13 GLU HG3 H 1 1.79 . . 1 . . . . . . . . 4363 1 72 . 1 1 14 14 CYS H H 1 8.40 . . 1 . . . . . . . . 4363 1 73 . 1 1 14 14 CYS HA H 1 5.25 . . 1 . . . . . . . . 4363 1 74 . 1 1 14 14 CYS HB2 H 1 2.58 . . 1 . . . . . . . . 4363 1 75 . 1 1 14 14 CYS HB3 H 1 2.77 . . 1 . . . . . . . . 4363 1 76 . 1 1 15 15 ALA H H 1 9.61 . . 1 . . . . . . . . 4363 1 77 . 1 1 15 15 ALA HA H 1 4.22 . . 1 . . . . . . . . 4363 1 78 . 1 1 15 15 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 4363 1 79 . 1 1 15 15 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 4363 1 80 . 1 1 15 15 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 4363 1 81 . 1 1 16 16 CYS H H 1 8.16 . . 1 . . . . . . . . 4363 1 82 . 1 1 16 16 CYS HA H 1 4.70 . . 1 . . . . . . . . 4363 1 83 . 1 1 16 16 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 4363 1 84 . 1 1 16 16 CYS HB3 H 1 2.45 . . 2 . . . . . . . . 4363 1 85 . 1 1 17 17 PHE H H 1 6.95 . . 1 . . . . . . . . 4363 1 86 . 1 1 17 17 PHE HA H 1 4.09 . . 1 . . . . . . . . 4363 1 87 . 1 1 17 17 PHE HB2 H 1 3.33 . . 1 . . . . . . . . 4363 1 88 . 1 1 17 17 PHE HB3 H 1 2.78 . . 1 . . . . . . . . 4363 1 89 . 1 1 17 17 PHE HD1 H 1 7.33 . . 1 . . . . . . . . 4363 1 90 . 1 1 17 17 PHE HD2 H 1 7.33 . . 1 . . . . . . . . 4363 1 91 . 1 1 17 17 PHE HE1 H 1 7.26 . . 1 . . . . . . . . 4363 1 92 . 1 1 17 17 PHE HE2 H 1 7.26 . . 1 . . . . . . . . 4363 1 93 . 1 1 18 18 GLY H H 1 8.36 . . 1 . . . . . . . . 4363 1 94 . 1 1 18 18 GLY HA2 H 1 3.78 . . 2 . . . . . . . . 4363 1 95 . 1 1 18 18 GLY HA3 H 1 3.10 . . 2 . . . . . . . . 4363 1 96 . 1 1 19 19 GLN H H 1 7.82 . . 1 . . . . . . . . 4363 1 97 . 1 1 19 19 GLN HA H 1 4.55 . . 1 . . . . . . . . 4363 1 98 . 1 1 19 19 GLN HB2 H 1 2.79 . . 1 . . . . . . . . 4363 1 99 . 1 1 19 19 GLN HB3 H 1 2.41 . . 1 . . . . . . . . 4363 1 100 . 1 1 19 19 GLN HG2 H 1 2.20 . . 1 . . . . . . . . 4363 1 101 . 1 1 19 19 GLN HG3 H 1 2.20 . . 1 . . . . . . . . 4363 1 102 . 1 1 19 19 GLN HE21 H 1 7.40 . . 2 . . . . . . . . 4363 1 103 . 1 1 19 19 GLN HE22 H 1 6.91 . . 2 . . . . . . . . 4363 1 104 . 1 1 20 20 ASP H H 1 9.20 . . 1 . . . . . . . . 4363 1 105 . 1 1 20 20 ASP HA H 1 4.30 . . 1 . . . . . . . . 4363 1 106 . 1 1 20 20 ASP HB2 H 1 2.67 . . 1 . . . . . . . . 4363 1 107 . 1 1 20 20 ASP HB3 H 1 2.67 . . 1 . . . . . . . . 4363 1 108 . 1 1 21 21 CYS H H 1 7.99 . . 1 . . . . . . . . 4363 1 109 . 1 1 21 21 CYS HA H 1 4.51 . . 1 . . . . . . . . 4363 1 110 . 1 1 21 21 CYS HB2 H 1 2.63 . . 1 . . . . . . . . 4363 1 111 . 1 1 21 21 CYS HB3 H 1 3.14 . . 1 . . . . . . . . 4363 1 112 . 1 1 22 22 CYS H H 1 7.45 . . 1 . . . . . . . . 4363 1 113 . 1 1 22 22 CYS HA H 1 4.15 . . 1 . . . . . . . . 4363 1 114 . 1 1 22 22 CYS HB2 H 1 3.07 . . 2 . . . . . . . . 4363 1 115 . 1 1 22 22 CYS HB3 H 1 3.19 . . 2 . . . . . . . . 4363 1 116 . 1 1 23 23 VAL H H 1 7.54 . . 1 . . . . . . . . 4363 1 117 . 1 1 23 23 VAL HA H 1 3.71 . . 1 . . . . . . . . 4363 1 118 . 1 1 23 23 VAL HB H 1 2.46 . . 1 . . . . . . . . 4363 1 119 . 1 1 23 23 VAL HG11 H 1 0.99 . . 2 . . . . . . . . 4363 1 120 . 1 1 23 23 VAL HG12 H 1 0.99 . . 2 . . . . . . . . 4363 1 121 . 1 1 23 23 VAL HG13 H 1 0.99 . . 2 . . . . . . . . 4363 1 122 . 1 1 23 23 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4363 1 123 . 1 1 23 23 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4363 1 124 . 1 1 23 23 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4363 1 125 . 1 1 24 24 THR H H 1 7.73 . . 1 . . . . . . . . 4363 1 126 . 1 1 24 24 THR HA H 1 4.10 . . 1 . . . . . . . . 4363 1 127 . 1 1 24 24 THR HB H 1 4.37 . . 1 . . . . . . . . 4363 1 128 . 1 1 24 24 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4363 1 129 . 1 1 24 24 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4363 1 130 . 1 1 24 24 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4363 1 131 . 1 1 25 25 GLY H H 1 8.29 . . 1 . . . . . . . . 4363 1 132 . 1 1 25 25 GLY HA2 H 1 4.13 . . 2 . . . . . . . . 4363 1 133 . 1 1 25 25 GLY HA3 H 1 3.22 . . 2 . . . . . . . . 4363 1 134 . 1 1 26 26 GLU H H 1 8.54 . . 1 . . . . . . . . 4363 1 135 . 1 1 26 26 GLU HA H 1 4.00 . . 1 . . . . . . . . 4363 1 136 . 1 1 26 26 GLU HB2 H 1 1.89 . . 2 . . . . . . . . 4363 1 137 . 1 1 26 26 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 4363 1 138 . 1 1 26 26 GLU HG2 H 1 2.21 . . 1 . . . . . . . . 4363 1 139 . 1 1 26 26 GLU HG3 H 1 2.21 . . 1 . . . . . . . . 4363 1 140 . 1 1 27 27 CYS H H 1 7.45 . . 1 . . . . . . . . 4363 1 141 . 1 1 27 27 CYS HA H 1 4.57 . . 1 . . . . . . . . 4363 1 142 . 1 1 27 27 CYS HB2 H 1 3.61 . . 2 . . . . . . . . 4363 1 143 . 1 1 27 27 CYS HB3 H 1 3.06 . . 2 . . . . . . . . 4363 1 144 . 1 1 28 28 CYS H H 1 7.49 . . 1 . . . . . . . . 4363 1 145 . 1 1 28 28 CYS HA H 1 4.59 . . 1 . . . . . . . . 4363 1 146 . 1 1 28 28 CYS HB2 H 1 3.32 . . 2 . . . . . . . . 4363 1 147 . 1 1 28 28 CYS HB3 H 1 2.93 . . 2 . . . . . . . . 4363 1 148 . 1 1 29 29 LYS H H 1 7.58 . . 1 . . . . . . . . 4363 1 149 . 1 1 29 29 LYS HA H 1 4.18 . . 1 . . . . . . . . 4363 1 150 . 1 1 29 29 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 4363 1 151 . 1 1 29 29 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 4363 1 152 . 1 1 29 29 LYS HG2 H 1 1.38 . . 2 . . . . . . . . 4363 1 153 . 1 1 29 29 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 4363 1 154 . 1 1 30 30 ASP H H 1 8.75 . . 1 . . . . . . . . 4363 1 155 . 1 1 30 30 ASP HA H 1 4.69 . . 1 . . . . . . . . 4363 1 156 . 1 1 30 30 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4363 1 157 . 1 1 30 30 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 4363 1 158 . 1 1 31 31 GLY H H 1 8.11 . . 1 . . . . . . . . 4363 1 159 . 1 1 31 31 GLY HA2 H 1 4.19 . . 2 . . . . . . . . 4363 1 160 . 1 1 31 31 GLY HA3 H 1 3.74 . . 2 . . . . . . . . 4363 1 161 . 1 1 32 32 THR H H 1 7.70 . . 1 . . . . . . . . 4363 1 162 . 1 1 32 32 THR HA H 1 4.70 . . 1 . . . . . . . . 4363 1 163 . 1 1 32 32 THR HB H 1 4.11 . . 1 . . . . . . . . 4363 1 164 . 1 1 32 32 THR HG21 H 1 1.04 . . 1 . . . . . . . . 4363 1 165 . 1 1 32 32 THR HG22 H 1 1.04 . . 1 . . . . . . . . 4363 1 166 . 1 1 32 32 THR HG23 H 1 1.04 . . 1 . . . . . . . . 4363 1 167 . 1 1 33 33 CYS H H 1 8.51 . . 1 . . . . . . . . 4363 1 168 . 1 1 33 33 CYS HA H 1 4.54 . . 1 . . . . . . . . 4363 1 169 . 1 1 33 33 CYS HB2 H 1 3.40 . . 2 . . . . . . . . 4363 1 170 . 1 1 33 33 CYS HB3 H 1 2.75 . . 2 . . . . . . . . 4363 1 171 . 1 1 34 34 CYS H H 1 8.64 . . 1 . . . . . . . . 4363 1 172 . 1 1 34 34 CYS HA H 1 4.40 . . 1 . . . . . . . . 4363 1 173 . 1 1 34 34 CYS HB2 H 1 3.31 . . 1 . . . . . . . . 4363 1 174 . 1 1 34 34 CYS HB3 H 1 3.31 . . 1 . . . . . . . . 4363 1 175 . 1 1 35 35 GLY H H 1 8.55 . . 1 . . . . . . . . 4363 1 176 . 1 1 35 35 GLY HA2 H 1 3.86 . . 1 . . . . . . . . 4363 1 177 . 1 1 35 35 GLY HA3 H 1 3.86 . . 1 . . . . . . . . 4363 1 178 . 1 1 36 36 ILE H H 1 7.78 . . 1 . . . . . . . . 4363 1 179 . 1 1 36 36 ILE HA H 1 4.25 . . 1 . . . . . . . . 4363 1 180 . 1 1 36 36 ILE HB H 1 1.81 . . 1 . . . . . . . . 4363 1 181 . 1 1 36 36 ILE HG21 H 1 0.81 . . 1 . . . . . . . . 4363 1 182 . 1 1 36 36 ILE HG22 H 1 0.81 . . 1 . . . . . . . . 4363 1 183 . 1 1 36 36 ILE HG23 H 1 0.81 . . 1 . . . . . . . . 4363 1 184 . 1 1 36 36 ILE HG12 H 1 1.35 . . 2 . . . . . . . . 4363 1 185 . 1 1 36 36 ILE HG13 H 1 1.13 . . 2 . . . . . . . . 4363 1 186 . 1 1 36 36 ILE HD11 H 1 0.76 . . 1 . . . . . . . . 4363 1 187 . 1 1 36 36 ILE HD12 H 1 0.76 . . 1 . . . . . . . . 4363 1 188 . 1 1 36 36 ILE HD13 H 1 0.76 . . 1 . . . . . . . . 4363 1 189 . 1 1 37 37 CYS H H 1 8.48 . . 1 . . . . . . . . 4363 1 190 . 1 1 37 37 CYS HA H 1 4.28 . . 1 . . . . . . . . 4363 1 191 . 1 1 37 37 CYS HB2 H 1 3.04 . . 1 . . . . . . . . 4363 1 192 . 1 1 37 37 CYS HB3 H 1 2.68 . . 1 . . . . . . . . 4363 1 193 . 1 1 38 38 THR H H 1 8.57 . . 1 . . . . . . . . 4363 1 194 . 1 1 38 38 THR HA H 1 4.54 . . 1 . . . . . . . . 4363 1 195 . 1 1 38 38 THR HB H 1 4.38 . . 1 . . . . . . . . 4363 1 196 . 1 1 38 38 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4363 1 197 . 1 1 38 38 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4363 1 198 . 1 1 38 38 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4363 1 199 . 1 1 39 39 ASN H H 1 9.54 . . 1 . . . . . . . . 4363 1 200 . 1 1 39 39 ASN HA H 1 4.53 . . 1 . . . . . . . . 4363 1 201 . 1 1 39 39 ASN HB2 H 1 2.82 . . 1 . . . . . . . . 4363 1 202 . 1 1 39 39 ASN HB3 H 1 3.53 . . 1 . . . . . . . . 4363 1 203 . 1 1 39 39 ASN HD21 H 1 7.80 . . 2 . . . . . . . . 4363 1 204 . 1 1 39 39 ASN HD22 H 1 7.03 . . 2 . . . . . . . . 4363 1 205 . 1 1 40 40 ALA H H 1 9.21 . . 1 . . . . . . . . 4363 1 206 . 1 1 40 40 ALA HA H 1 4.09 . . 1 . . . . . . . . 4363 1 207 . 1 1 40 40 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4363 1 208 . 1 1 40 40 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4363 1 209 . 1 1 40 40 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4363 1 210 . 1 1 41 41 ALA H H 1 8.03 . . 1 . . . . . . . . 4363 1 211 . 1 1 41 41 ALA HA H 1 4.03 . . 1 . . . . . . . . 4363 1 212 . 1 1 41 41 ALA HB1 H 1 1.00 . . 1 . . . . . . . . 4363 1 213 . 1 1 41 41 ALA HB2 H 1 1.00 . . 1 . . . . . . . . 4363 1 214 . 1 1 41 41 ALA HB3 H 1 1.00 . . 1 . . . . . . . . 4363 1 215 . 1 1 42 42 CYS H H 1 7.22 . . 1 . . . . . . . . 4363 1 216 . 1 1 42 42 CYS HA H 1 4.91 . . 1 . . . . . . . . 4363 1 217 . 1 1 42 42 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 4363 1 218 . 1 1 42 42 CYS HB3 H 1 3.98 . . 2 . . . . . . . . 4363 1 219 . 1 1 43 43 LYS H H 1 8.53 . . 1 . . . . . . . . 4363 1 220 . 1 1 43 43 LYS HA H 1 4.54 . . 1 . . . . . . . . 4363 1 221 . 1 1 43 43 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 4363 1 222 . 1 1 43 43 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 4363 1 223 . 1 1 43 43 LYS HG2 H 1 1.30 . . 1 . . . . . . . . 4363 1 224 . 1 1 43 43 LYS HG3 H 1 1.30 . . 1 . . . . . . . . 4363 1 225 . 1 1 43 43 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4363 1 226 . 1 1 43 43 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4363 1 227 . 1 1 43 43 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 4363 1 228 . 1 1 43 43 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 4363 1 229 . 1 1 44 44 CYS H H 1 8.10 . . 1 . . . . . . . . 4363 1 230 . 1 1 44 44 CYS HA H 1 4.24 . . 1 . . . . . . . . 4363 1 231 . 1 1 44 44 CYS HB2 H 1 2.86 . . 1 . . . . . . . . 4363 1 232 . 1 1 44 44 CYS HB3 H 1 3.07 . . 1 . . . . . . . . 4363 1 233 . 1 1 45 45 ALA H H 1 8.57 . . 1 . . . . . . . . 4363 1 234 . 1 1 45 45 ALA HA H 1 4.45 . . 1 . . . . . . . . 4363 1 235 . 1 1 45 45 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 4363 1 236 . 1 1 45 45 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 4363 1 237 . 1 1 45 45 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 4363 1 238 . 1 1 46 46 ASN H H 1 8.53 . . 1 . . . . . . . . 4363 1 239 . 1 1 46 46 ASN HA H 1 4.36 . . 1 . . . . . . . . 4363 1 240 . 1 1 46 46 ASN HB2 H 1 2.69 . . 1 . . . . . . . . 4363 1 241 . 1 1 46 46 ASN HB3 H 1 2.69 . . 1 . . . . . . . . 4363 1 242 . 1 1 46 46 ASN HD21 H 1 6.99 . . 2 . . . . . . . . 4363 1 243 . 1 1 46 46 ASN HD22 H 1 7.69 . . 2 . . . . . . . . 4363 1 244 . 1 1 47 47 GLY H H 1 8.93 . . 1 . . . . . . . . 4363 1 245 . 1 1 47 47 GLY HA2 H 1 4.10 . . 2 . . . . . . . . 4363 1 246 . 1 1 47 47 GLY HA3 H 1 3.67 . . 2 . . . . . . . . 4363 1 247 . 1 1 48 48 CYS H H 1 7.50 . . 1 . . . . . . . . 4363 1 248 . 1 1 48 48 CYS HA H 1 4.07 . . 1 . . . . . . . . 4363 1 249 . 1 1 48 48 CYS HB2 H 1 3.33 . . 2 . . . . . . . . 4363 1 250 . 1 1 48 48 CYS HB3 H 1 3.04 . . 2 . . . . . . . . 4363 1 251 . 1 1 49 49 LYS H H 1 8.71 . . 1 . . . . . . . . 4363 1 252 . 1 1 49 49 LYS HA H 1 4.53 . . 1 . . . . . . . . 4363 1 253 . 1 1 49 49 LYS HB2 H 1 2.08 . . 1 . . . . . . . . 4363 1 254 . 1 1 49 49 LYS HB3 H 1 1.79 . . 1 . . . . . . . . 4363 1 255 . 1 1 49 49 LYS HG2 H 1 1.51 . . 1 . . . . . . . . 4363 1 256 . 1 1 49 49 LYS HG3 H 1 1.51 . . 1 . . . . . . . . 4363 1 257 . 1 1 49 49 LYS HD2 H 1 1.67 . . 1 . . . . . . . . 4363 1 258 . 1 1 49 49 LYS HD3 H 1 1.67 . . 1 . . . . . . . . 4363 1 259 . 1 1 49 49 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 4363 1 260 . 1 1 49 49 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 4363 1 261 . 1 1 50 50 CYS H H 1 8.52 . . 1 . . . . . . . . 4363 1 262 . 1 1 50 50 CYS HA H 1 4.40 . . 1 . . . . . . . . 4363 1 263 . 1 1 50 50 CYS HB2 H 1 3.10 . . 1 . . . . . . . . 4363 1 264 . 1 1 50 50 CYS HB3 H 1 3.39 . . 1 . . . . . . . . 4363 1 265 . 1 1 51 51 GLY H H 1 8.26 . . 1 . . . . . . . . 4363 1 266 . 1 1 51 51 GLY HA2 H 1 3.80 . . 2 . . . . . . . . 4363 1 267 . 1 1 51 51 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 4363 1 268 . 1 1 52 52 SER H H 1 7.94 . . 1 . . . . . . . . 4363 1 269 . 1 1 52 52 SER HA H 1 4.34 . . 1 . . . . . . . . 4363 1 270 . 1 1 52 52 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4363 1 271 . 1 1 52 52 SER HB3 H 1 3.92 . . 1 . . . . . . . . 4363 1 272 . 1 1 53 53 GLY H H 1 8.30 . . 1 . . . . . . . . 4363 1 273 . 1 1 53 53 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 4363 1 274 . 1 1 53 53 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 4363 1 275 . 1 1 54 54 CYS H H 1 7.95 . . 1 . . . . . . . . 4363 1 276 . 1 1 54 54 CYS HA H 1 4.20 . . 1 . . . . . . . . 4363 1 277 . 1 1 54 54 CYS HB2 H 1 3.09 . . 2 . . . . . . . . 4363 1 278 . 1 1 54 54 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 4363 1 279 . 1 1 55 55 SER H H 1 8.92 . . 1 . . . . . . . . 4363 1 280 . 1 1 55 55 SER HA H 1 4.68 . . 1 . . . . . . . . 4363 1 281 . 1 1 55 55 SER HB2 H 1 3.77 . . 2 . . . . . . . . 4363 1 282 . 1 1 55 55 SER HB3 H 1 4.05 . . 2 . . . . . . . . 4363 1 283 . 1 1 56 56 CYS H H 1 8.31 . . 1 . . . . . . . . 4363 1 284 . 1 1 56 56 CYS HA H 1 4.19 . . 1 . . . . . . . . 4363 1 285 . 1 1 56 56 CYS HB2 H 1 2.68 . . 1 . . . . . . . . 4363 1 286 . 1 1 56 56 CYS HB3 H 1 2.68 . . 1 . . . . . . . . 4363 1 287 . 1 1 57 57 THR H H 1 7.30 . . 1 . . . . . . . . 4363 1 288 . 1 1 57 57 THR HA H 1 4.60 . . 1 . . . . . . . . 4363 1 289 . 1 1 57 57 THR HB H 1 4.29 . . 1 . . . . . . . . 4363 1 290 . 1 1 57 57 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4363 1 291 . 1 1 57 57 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4363 1 292 . 1 1 57 57 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4363 1 293 . 1 1 57 57 THR HG1 H 1 5.82 . . 1 . . . . . . . . 4363 1 294 . 1 1 58 58 GLU H H 1 8.71 . . 1 . . . . . . . . 4363 1 295 . 1 1 58 58 GLU HA H 1 3.90 . . 1 . . . . . . . . 4363 1 296 . 1 1 58 58 GLU HB2 H 1 1.88 . . 1 . . . . . . . . 4363 1 297 . 1 1 58 58 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4363 1 298 . 1 1 58 58 GLU HG2 H 1 2.17 . . 1 . . . . . . . . 4363 1 299 . 1 1 58 58 GLU HG3 H 1 2.17 . . 1 . . . . . . . . 4363 1 300 . 1 1 59 59 GLY H H 1 9.09 . . 1 . . . . . . . . 4363 1 301 . 1 1 59 59 GLY HA2 H 1 4.12 . . 2 . . . . . . . . 4363 1 302 . 1 1 59 59 GLY HA3 H 1 3.69 . . 2 . . . . . . . . 4363 1 303 . 1 1 60 60 ASN H H 1 8.69 . . 1 . . . . . . . . 4363 1 304 . 1 1 60 60 ASN HA H 1 4.87 . . 1 . . . . . . . . 4363 1 305 . 1 1 60 60 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 4363 1 306 . 1 1 60 60 ASN HB3 H 1 2.40 . . 2 . . . . . . . . 4363 1 307 . 1 1 60 60 ASN HD21 H 1 6.78 . . 2 . . . . . . . . 4363 1 308 . 1 1 60 60 ASN HD22 H 1 7.10 . . 2 . . . . . . . . 4363 1 309 . 1 1 61 61 CYS H H 1 8.52 . . 1 . . . . . . . . 4363 1 310 . 1 1 61 61 CYS HA H 1 4.99 . . 1 . . . . . . . . 4363 1 311 . 1 1 61 61 CYS HB2 H 1 3.06 . . 1 . . . . . . . . 4363 1 312 . 1 1 61 61 CYS HB3 H 1 2.95 . . 1 . . . . . . . . 4363 1 313 . 1 1 62 62 ALA H H 1 9.42 . . 1 . . . . . . . . 4363 1 314 . 1 1 62 62 ALA HA H 1 4.60 . . 1 . . . . . . . . 4363 1 315 . 1 1 62 62 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4363 1 316 . 1 1 62 62 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4363 1 317 . 1 1 62 62 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4363 1 318 . 1 1 63 63 CYS H H 1 8.85 . . 1 . . . . . . . . 4363 1 319 . 1 1 63 63 CYS HA H 1 3.90 . . 1 . . . . . . . . 4363 1 320 . 1 1 63 63 CYS HB2 H 1 3.25 . . 1 . . . . . . . . 4363 1 321 . 1 1 63 63 CYS HB3 H 1 2.94 . . 1 . . . . . . . . 4363 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_CDII-1_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-1_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 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 113 691 . . 1 . . . . . . . . 4363 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_CDII-2_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-2_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 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 113 672 . . 1 . . . . . . . . 4363 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_CDII-3_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-3_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 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 113 662 . . 1 . . . . . . . . 4363 4 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_CDII-4_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-4_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 5 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 . 5 2 1 1 CD CD Cd 113 643 . . 1 . . . . . . . . 4363 5 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_CDII-5_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-5_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 6 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 . 6 2 1 1 CD CD Cd 113 634 . . 1 . . . . . . . . 4363 6 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_CDII-6_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-6_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 7 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 . 7 2 1 1 CD CD Cd 113 632 . . 1 . . . . . . . . 4363 7 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_CDII-7_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CDII-7_shift _Assigned_chem_shift_list.Entry_ID 4363 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4363 8 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 . 8 2 1 1 CD CD Cd 113 605 . . 1 . . . . . . . . 4363 8 stop_ save_