################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19829 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 19829 1 2 '3D 1H-13C NOESY' . . . 19829 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 GLU HA H 1 3.8316 0.003 . 1 . . . A 1 GLU HA . 19829 1 2 . 1 1 1 1 GLU HB2 H 1 1.8676 0.007 . 2 . . . A 1 GLU HB2 . 19829 1 3 . 1 1 1 1 GLU HB3 H 1 1.8676 0.007 . 2 . . . A 1 GLU HB3 . 19829 1 4 . 1 1 1 1 GLU HG2 H 1 2.1006 0.005 . 2 . . . A 1 GLU HG2 . 19829 1 5 . 1 1 1 1 GLU HG3 H 1 2.1006 0.005 . 2 . . . A 1 GLU HG3 . 19829 1 6 . 1 1 1 1 GLU CA C 13 54.605 0.015 . 1 . . . A 1 GLU CA . 19829 1 7 . 1 1 1 1 GLU CB C 13 29.704 0.048 . 1 . . . A 1 GLU CB . 19829 1 8 . 1 1 1 1 GLU CG C 13 34.792 0.058 . 1 . . . A 1 GLU CG . 19829 1 9 . 1 1 2 2 LYS HA H 1 4.1016 0.007 . 1 . . . A 2 LYS HA . 19829 1 10 . 1 1 2 2 LYS HB2 H 1 1.5286 0.019 . 2 . . . A 2 LYS HB2 . 19829 1 11 . 1 1 2 2 LYS HB3 H 1 1.5286 0.019 . 2 . . . A 2 LYS HB3 . 19829 1 12 . 1 1 2 2 LYS HG2 H 1 1.2186 0.015 . 2 . . . A 2 LYS HG2 . 19829 1 13 . 1 1 2 2 LYS HG3 H 1 1.1226 0 . 2 . . . A 2 LYS HG3 . 19829 1 14 . 1 1 2 2 LYS HD2 H 1 1.4936 0.011 . 2 . . . A 2 LYS HD2 . 19829 1 15 . 1 1 2 2 LYS HD3 H 1 1.4936 0.011 . 2 . . . A 2 LYS HD3 . 19829 1 16 . 1 1 2 2 LYS HE2 H 1 2.7756 0.008 . 2 . . . A 2 LYS HE2 . 19829 1 17 . 1 1 2 2 LYS HE3 H 1 2.7756 0.008 . 2 . . . A 2 LYS HE3 . 19829 1 18 . 1 1 2 2 LYS CA C 13 55.784 0 . 1 . . . A 2 LYS CA . 19829 1 19 . 1 1 2 2 LYS CB C 13 32.422 0.052 . 1 . . . A 2 LYS CB . 19829 1 20 . 1 1 2 2 LYS CG C 13 24.113 0.011 . 1 . . . A 2 LYS CG . 19829 1 21 . 1 1 2 2 LYS CD C 13 28.309 0.02 . 1 . . . A 2 LYS CD . 19829 1 22 . 1 1 2 2 LYS CE C 13 41.279 0.015 . 1 . . . A 2 LYS CE . 19829 1 23 . 1 1 3 3 PHE H H 1 8.3036 0.001 . 1 . . . A 3 PHE H . 19829 1 24 . 1 1 3 3 PHE HA H 1 4.3886 0.018 . 1 . . . A 3 PHE HA . 19829 1 25 . 1 1 3 3 PHE HB2 H 1 2.8886 0.011 . 2 . . . A 3 PHE HB2 . 19829 1 26 . 1 1 3 3 PHE HB3 H 1 2.8886 0.011 . 2 . . . A 3 PHE HB3 . 19829 1 27 . 1 1 3 3 PHE HD1 H 1 7.0666 0.016 . 3 . . . A 3 PHE HD1 . 19829 1 28 . 1 1 3 3 PHE HD2 H 1 7.1346 0.003 . 3 . . . A 3 PHE HD2 . 19829 1 29 . 1 1 3 3 PHE CA C 13 57.12 0.016 . 1 . . . A 3 PHE CA . 19829 1 30 . 1 1 3 3 PHE CB C 13 38.819 0 . 1 . . . A 3 PHE CB . 19829 1 31 . 1 1 3 3 PHE N N 15 122.251 0 . 1 . . . A 3 PHE N . 19829 1 32 . 1 1 4 4 ARG H H 1 8.1066 0.001 . 1 . . . A 4 ARG H . 19829 1 33 . 1 1 4 4 ARG HA H 1 4.0216 0.01 . 1 . . . A 4 ARG HA . 19829 1 34 . 1 1 4 4 ARG HB2 H 1 1.4756 0.026 . 2 . . . A 4 ARG HB2 . 19829 1 35 . 1 1 4 4 ARG HB3 H 1 1.4756 0.026 . 2 . . . A 4 ARG HB3 . 19829 1 36 . 1 1 4 4 ARG HD2 H 1 2.9656 0.012 . 2 . . . A 4 ARG HD2 . 19829 1 37 . 1 1 4 4 ARG HD3 H 1 2.9656 0.012 . 2 . . . A 4 ARG HD3 . 19829 1 38 . 1 1 4 4 ARG CA C 13 55.24 0.049 . 1 . . . A 4 ARG CA . 19829 1 39 . 1 1 4 4 ARG CB C 13 30.166 0 . 1 . . . A 4 ARG CB . 19829 1 40 . 1 1 4 4 ARG N N 15 124.46 0 . 1 . . . A 4 ARG N . 19829 1 41 . 1 1 5 5 ARG H H 1 8.1376 0.002 . 1 . . . A 5 ARG H . 19829 1 42 . 1 1 5 5 ARG HA H 1 4.0066 0.012 . 1 . . . A 5 ARG HA . 19829 1 43 . 1 1 5 5 ARG HB2 H 1 1.5596 0.046 . 2 . . . A 5 ARG HB2 . 19829 1 44 . 1 1 5 5 ARG HB3 H 1 1.5596 0.046 . 2 . . . A 5 ARG HB3 . 19829 1 45 . 1 1 5 5 ARG HG2 H 1 1.3616 0.025 . 2 . . . A 5 ARG HG2 . 19829 1 46 . 1 1 5 5 ARG HG3 H 1 1.3616 0.025 . 2 . . . A 5 ARG HG3 . 19829 1 47 . 1 1 5 5 ARG HD2 H 1 2.9776 0.008 . 2 . . . A 5 ARG HD2 . 19829 1 48 . 1 1 5 5 ARG HD3 H 1 2.9776 0.008 . 2 . . . A 5 ARG HD3 . 19829 1 49 . 1 1 5 5 ARG CB C 13 30.181 0.021 . 1 . . . A 5 ARG CB . 19829 1 50 . 1 1 5 5 ARG CG C 13 26.359 0.028 . 1 . . . A 5 ARG CG . 19829 1 51 . 1 1 5 5 ARG CD C 13 42.466 0.037 . 1 . . . A 5 ARG CD . 19829 1 52 . 1 1 5 5 ARG N N 15 123.055 0 . 1 . . . A 5 ARG N . 19829 1 53 . 1 1 6 6 TYR H H 1 8.1566 0.004 . 1 . . . A 6 TYR H . 19829 1 54 . 1 1 6 6 TYR HA H 1 4.3836 0.018 . 1 . . . A 6 TYR HA . 19829 1 55 . 1 1 6 6 TYR HB2 H 1 2.8326 0.015 . 2 . . . A 6 TYR HB2 . 19829 1 56 . 1 1 6 6 TYR HB3 H 1 2.7456 0.004 . 2 . . . A 6 TYR HB3 . 19829 1 57 . 1 1 6 6 TYR HD1 H 1 6.9256 0.007 . 3 . . . A 6 TYR HD1 . 19829 1 58 . 1 1 6 6 TYR HD2 H 1 6.9256 0.007 . 3 . . . A 6 TYR HD2 . 19829 1 59 . 1 1 6 6 TYR HE1 H 1 6.6176 0.007 . 3 . . . A 6 TYR HE1 . 19829 1 60 . 1 1 6 6 TYR HE2 H 1 6.6176 0.007 . 3 . . . A 6 TYR HE2 . 19829 1 61 . 1 1 6 6 TYR CA C 13 57.103 0.051 . 1 . . . A 6 TYR CA . 19829 1 62 . 1 1 6 6 TYR N N 15 121.633 0 . 1 . . . A 6 TYR N . 19829 1 63 . 1 1 7 7 LEU H H 1 8.0276 0.001 . 1 . . . A 7 LEU H . 19829 1 64 . 1 1 7 7 LEU HA H 1 4.1666 0.02 . 1 . . . A 7 LEU HA . 19829 1 65 . 1 1 7 7 LEU HB2 H 1 1.3546 0.009 . 2 . . . A 7 LEU HB2 . 19829 1 66 . 1 1 7 7 LEU HB3 H 1 1.3596 0.01 . 2 . . . A 7 LEU HB3 . 19829 1 67 . 1 1 7 7 LEU HG H 1 1.3076 0.033 . 1 . . . A 7 LEU HG . 19829 1 68 . 1 1 7 7 LEU HD11 H 1 0.7136 0.036 . 2 . . . A 7 LEU HD11 . 19829 1 69 . 1 1 7 7 LEU HD12 H 1 0.7136 0.036 . 2 . . . A 7 LEU HD12 . 19829 1 70 . 1 1 7 7 LEU HD13 H 1 0.7136 0.036 . 2 . . . A 7 LEU HD13 . 19829 1 71 . 1 1 7 7 LEU HD21 H 1 0.6656 0.02 . 2 . . . A 7 LEU HD21 . 19829 1 72 . 1 1 7 7 LEU HD22 H 1 0.6656 0.02 . 2 . . . A 7 LEU HD22 . 19829 1 73 . 1 1 7 7 LEU HD23 H 1 0.6656 0.02 . 2 . . . A 7 LEU HD23 . 19829 1 74 . 1 1 7 7 LEU CA C 13 54.203 0 . 1 . . . A 7 LEU CA . 19829 1 75 . 1 1 7 7 LEU CG C 13 26.362 0.008 . 1 . . . A 7 LEU CG . 19829 1 76 . 1 1 7 7 LEU CD1 C 13 24.226 0.024 . 1 . . . A 7 LEU CD1 . 19829 1 77 . 1 1 7 7 LEU CD2 C 13 22.754 0.02 . 1 . . . A 7 LEU CD2 . 19829 1 78 . 1 1 7 7 LEU N N 15 124.288 0 . 1 . . . A 7 LEU N . 19829 1 79 . 1 1 8 8 SER H H 1 8.1236 0.002 . 1 . . . A 8 SER H . 19829 1 80 . 1 1 8 8 SER HA H 1 4.2136 0.022 . 1 . . . A 8 SER HA . 19829 1 81 . 1 1 8 8 SER HB2 H 1 3.6886 0.028 . 2 . . . A 8 SER HB2 . 19829 1 82 . 1 1 8 8 SER HB3 H 1 3.6716 0.051 . 2 . . . A 8 SER HB3 . 19829 1 83 . 1 1 8 8 SER CA C 13 57.6 0.026 . 1 . . . A 8 SER CA . 19829 1 84 . 1 1 8 8 SER N N 15 117.094 0 . 1 . . . A 8 SER N . 19829 1 85 . 1 1 9 9 VAL H H 1 7.9576 0.005 . 1 . . . A 9 VAL H . 19829 1 86 . 1 1 9 9 VAL HA H 1 3.8406 0.006 . 1 . . . A 9 VAL HA . 19829 1 87 . 1 1 9 9 VAL HB H 1 1.8196 0.002 . 1 . . . A 9 VAL HB . 19829 1 88 . 1 1 9 9 VAL HG11 H 1 0.6026 0.014 . 2 . . . A 9 VAL HG11 . 19829 1 89 . 1 1 9 9 VAL HG12 H 1 0.6026 0.014 . 2 . . . A 9 VAL HG12 . 19829 1 90 . 1 1 9 9 VAL HG13 H 1 0.6026 0.014 . 2 . . . A 9 VAL HG13 . 19829 1 91 . 1 1 9 9 VAL HG21 H 1 0.6356 0.014 . 2 . . . A 9 VAL HG21 . 19829 1 92 . 1 1 9 9 VAL HG22 H 1 0.6356 0.014 . 2 . . . A 9 VAL HG22 . 19829 1 93 . 1 1 9 9 VAL HG23 H 1 0.6356 0.014 . 2 . . . A 9 VAL HG23 . 19829 1 94 . 1 1 9 9 VAL CA C 13 61.986 0.014 . 1 . . . A 9 VAL CA . 19829 1 95 . 1 1 9 9 VAL CB C 13 31.851 0.023 . 1 . . . A 9 VAL CB . 19829 1 96 . 1 1 9 9 VAL CG1 C 13 20.308 0.016 . 2 . . . A 9 VAL CG1 . 19829 1 97 . 1 1 9 9 VAL CG2 C 13 19.766 0.017 . 2 . . . A 9 VAL CG2 . 19829 1 98 . 1 1 9 9 VAL N N 15 121.58 0 . 1 . . . A 9 VAL N . 19829 1 99 . 1 1 10 10 PHE H H 1 8.0196 0.001 . 1 . . . A 10 PHE H . 19829 1 100 . 1 1 10 10 PHE HA H 1 4.3566 0.005 . 1 . . . A 10 PHE HA . 19829 1 101 . 1 1 10 10 PHE HB2 H 1 2.8146 0.02 . 2 . . . A 10 PHE HB2 . 19829 1 102 . 1 1 10 10 PHE HB3 H 1 2.7346 0 . 2 . . . A 10 PHE HB3 . 19829 1 103 . 1 1 10 10 PHE HD1 H 1 6.9356 0.007 . 3 . . . A 10 PHE HD1 . 19829 1 104 . 1 1 10 10 PHE HD2 H 1 6.9356 0.007 . 3 . . . A 10 PHE HD2 . 19829 1 105 . 1 1 10 10 PHE N N 15 123.076 0 . 1 . . . A 10 PHE N . 19829 1 106 . 1 1 11 11 PHE H H 1 7.9206 0.001 . 1 . . . A 11 PHE H . 19829 1 107 . 1 1 11 11 PHE HA H 1 4.3546 0.003 . 1 . . . A 11 PHE HA . 19829 1 108 . 1 1 11 11 PHE HB2 H 1 2.8906 0.001 . 2 . . . A 11 PHE HB2 . 19829 1 109 . 1 1 11 11 PHE HB3 H 1 2.8006 0.01 . 2 . . . A 11 PHE HB3 . 19829 1 110 . 1 1 11 11 PHE HD1 H 1 7.0586 0.013 . 3 . . . A 11 PHE HD1 . 19829 1 111 . 1 1 11 11 PHE HD2 H 1 7.0586 0.013 . 3 . . . A 11 PHE HD2 . 19829 1 112 . 1 1 11 11 PHE CA C 13 57.157 0.007 . 1 . . . A 11 PHE CA . 19829 1 113 . 1 1 11 11 PHE N N 15 122.15 0 . 1 . . . A 11 PHE N . 19829 1 114 . 1 1 12 12 ARG H H 1 7.9366 0.001 . 1 . . . A 12 ARG H . 19829 1 115 . 1 1 12 12 ARG HA H 1 4.0206 0.017 . 1 . . . A 12 ARG HA . 19829 1 116 . 1 1 12 12 ARG HB2 H 1 1.5146 0.015 . 2 . . . A 12 ARG HB2 . 19829 1 117 . 1 1 12 12 ARG HB3 H 1 1.5146 0.015 . 2 . . . A 12 ARG HB3 . 19829 1 118 . 1 1 12 12 ARG HD2 H 1 2.9766 0.006 . 2 . . . A 12 ARG HD2 . 19829 1 119 . 1 1 12 12 ARG HD3 H 1 2.9766 0.006 . 2 . . . A 12 ARG HD3 . 19829 1 120 . 1 1 12 12 ARG CB C 13 30.049 0 . 1 . . . A 12 ARG CB . 19829 1 121 . 1 1 12 12 ARG N N 15 123.435 0 . 1 . . . A 12 ARG N . 19829 1 122 . 1 1 13 13 LYS H H 1 8.1316 0.003 . 1 . . . A 13 LYS H . 19829 1 123 . 1 1 13 13 LYS HA H 1 4.0096 0.008 . 1 . . . A 13 LYS HA . 19829 1 124 . 1 1 13 13 LYS HB2 H 1 1.5416 0.011 . 2 . . . A 13 LYS HB2 . 19829 1 125 . 1 1 13 13 LYS HB3 H 1 1.5416 0.011 . 2 . . . A 13 LYS HB3 . 19829 1 126 . 1 1 13 13 LYS CA C 13 55.548 0 . 1 . . . A 13 LYS CA . 19829 1 127 . 1 1 13 13 LYS CB C 13 32.423 0 . 1 . . . A 13 LYS CB . 19829 1 128 . 1 1 13 13 LYS N N 15 123.05 0 . 1 . . . A 13 LYS N . 19829 1 129 . 1 1 14 14 HIS H H 1 8.3976 0.001 . 1 . . . A 14 HIS H . 19829 1 130 . 1 1 14 14 HIS HA H 1 4.4966 0.006 . 1 . . . A 14 HIS HA . 19829 1 131 . 1 1 14 14 HIS HB2 H 1 3.0046 0.009 . 2 . . . A 14 HIS HB2 . 19829 1 132 . 1 1 14 14 HIS HB3 H 1 2.9236 0.009 . 2 . . . A 14 HIS HB3 . 19829 1 133 . 1 1 14 14 HIS HD2 H 1 6.9436 0.007 . 1 . . . A 14 HIS HD2 . 19829 1 134 . 1 1 14 14 HIS CA C 13 54.924 0.02 . 1 . . . A 14 HIS CA . 19829 1 135 . 1 1 14 14 HIS CB C 13 29.102 0.01 . 1 . . . A 14 HIS CB . 19829 1 136 . 1 1 14 14 HIS N N 15 121.316 0 . 1 . . . A 14 HIS N . 19829 1 137 . 1 1 15 15 ILE H H 1 8.1506 0.002 . 1 . . . A 15 ILE H . 19829 1 138 . 1 1 15 15 ILE HA H 1 4.0436 0.009 . 1 . . . A 15 ILE HA . 19829 1 139 . 1 1 15 15 ILE HB H 1 1.7006 0.007 . 1 . . . A 15 ILE HB . 19829 1 140 . 1 1 15 15 ILE HG12 H 1 0.9786 0.004 . 2 . . . A 15 ILE HG12 . 19829 1 141 . 1 1 15 15 ILE HG13 H 1 1.2726 0.008 . 2 . . . A 15 ILE HG13 . 19829 1 142 . 1 1 15 15 ILE HG21 H 1 0.7296 0.005 . 1 . . . A 15 ILE HG21 . 19829 1 143 . 1 1 15 15 ILE HG22 H 1 0.7296 0.005 . 1 . . . A 15 ILE HG22 . 19829 1 144 . 1 1 15 15 ILE HG23 H 1 0.7296 0.005 . 1 . . . A 15 ILE HG23 . 19829 1 145 . 1 1 15 15 ILE HD11 H 1 0.6716 0.004 . 1 . . . A 15 ILE HD11 . 19829 1 146 . 1 1 15 15 ILE HD12 H 1 0.6716 0.004 . 1 . . . A 15 ILE HD12 . 19829 1 147 . 1 1 15 15 ILE HD13 H 1 0.6716 0.004 . 1 . . . A 15 ILE HD13 . 19829 1 148 . 1 1 15 15 ILE CA C 13 60.543 0.018 . 1 . . . A 15 ILE CA . 19829 1 149 . 1 1 15 15 ILE CB C 13 38.059 0.026 . 1 . . . A 15 ILE CB . 19829 1 150 . 1 1 15 15 ILE CG1 C 13 26.392 0.06 . 1 . . . A 15 ILE CG1 . 19829 1 151 . 1 1 15 15 ILE CG2 C 13 16.837 0.016 . 1 . . . A 15 ILE CG2 . 19829 1 152 . 1 1 15 15 ILE CD1 C 13 12.102 0.005 . 1 . . . A 15 ILE CD1 . 19829 1 153 . 1 1 15 15 ILE N N 15 124.029 0 . 1 . . . A 15 ILE N . 19829 1 154 . 1 1 16 16 THR H H 1 7.6786 0.002 . 1 . . . A 16 THR H . 19829 1 155 . 1 1 16 16 THR HA H 1 3.9466 0.003 . 1 . . . A 16 THR HA . 19829 1 156 . 1 1 16 16 THR HB H 1 4.0226 0.004 . 1 . . . A 16 THR HB . 19829 1 157 . 1 1 16 16 THR HG21 H 1 0.9836 0.005 . 1 . . . A 16 THR HG21 . 19829 1 158 . 1 1 16 16 THR HG22 H 1 0.9836 0.005 . 1 . . . A 16 THR HG22 . 19829 1 159 . 1 1 16 16 THR HG23 H 1 0.9836 0.005 . 1 . . . A 16 THR HG23 . 19829 1 160 . 1 1 16 16 THR CA C 13 62.74 0.005 . 1 . . . A 16 THR CA . 19829 1 161 . 1 1 16 16 THR CB C 13 69.835 0 . 1 . . . A 16 THR CB . 19829 1 162 . 1 1 16 16 THR CG2 C 13 21.353 0.009 . 1 . . . A 16 THR CG2 . 19829 1 163 . 1 1 16 16 THR N N 15 114.813 0 . 1 . . . A 16 THR N . 19829 1 stop_ save_