################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34697 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TOCSY' . . . 34697 1 2 '2D NOESY' . . . 34697 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 CYS HA H 1 4.154 0.000 . . . . . . A 1 CYS HA . 34697 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.093 0.000 . . . . . . A 1 CYS HB2 . 34697 1 3 . 1 . 1 1 1 CYS HB3 H 1 2.867 0.001 . . . . . . A 1 CYS HB3 . 34697 1 4 . 1 . 1 1 1 CYS CA C 13 54.16 0.000 . . . . . . A 1 CYS CA . 34697 1 5 . 1 . 1 1 1 CYS CB C 13 38.05 0.000 . . . . . . A 1 CYS CB . 34697 1 6 . 1 . 1 2 2 GLY H H 1 8.774 0.000 . . . . . . A 2 GLY H . 34697 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.753 0.000 . . . . . . A 2 GLY HA2 . 34697 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.785 0.000 . . . . . . A 2 GLY HA3 . 34697 1 9 . 1 . 1 2 2 GLY CA C 13 42.78 0.000 . . . . . . A 2 GLY CA . 34697 1 10 . 1 . 1 3 3 GLN H H 1 8.253 0.000 . . . . . . A 3 GLN H . 34697 1 11 . 1 . 1 3 3 GLN HA H 1 4.044 0.003 . . . . . . A 3 GLN HA . 34697 1 12 . 1 . 1 3 3 GLN HB2 H 1 1.729 0.000 . . . . . . A 3 GLN HB2 . 34697 1 13 . 1 . 1 3 3 GLN HB3 H 1 1.816 0.072 . . . . . . A 3 GLN HB3 . 34697 1 14 . 1 . 1 3 3 GLN HG2 H 1 3.386 0.928 . . . . . . A 3 GLN HG2 . 34697 1 15 . 1 . 1 3 3 GLN HE21 H 1 7.355 0.000 . . . . . . A 3 GLN HE21 . 34697 1 16 . 1 . 1 3 3 GLN HE22 H 1 6.684 0.011 . . . . . . A 3 GLN HE22 . 34697 1 17 . 1 . 1 3 3 GLN CA C 13 53.96 0.000 . . . . . . A 3 GLN CA . 34697 1 18 . 1 . 1 3 3 GLN CB C 13 26.59 0.000 . . . . . . A 3 GLN CB . 34697 1 19 . 1 . 1 3 3 GLN CG C 13 30.97 0.000 . . . . . . A 3 GLN CG . 34697 1 20 . 1 . 1 4 4 ARG H H 1 8.234 0.000 . . . . . . A 4 ARG H . 34697 1 21 . 1 . 1 4 4 ARG HA H 1 3.965 0.000 . . . . . . A 4 ARG HA . 34697 1 22 . 1 . 1 4 4 ARG HB2 H 1 1.233 0.000 . . . . . . A 4 ARG HB2 . 34697 1 23 . 1 . 1 4 4 ARG HB3 H 1 1.374 0.000 . . . . . . A 4 ARG HB3 . 34697 1 24 . 1 . 1 4 4 ARG HG2 H 1 1.504 0.000 . . . . . . A 4 ARG HG2 . 34697 1 25 . 1 . 1 4 4 ARG HD2 H 1 2.770 0.000 . . . . . . A 4 ARG HD2 . 34697 1 26 . 1 . 1 4 4 ARG HE H 1 6.879 0.000 . . . . . . A 4 ARG HE . 34697 1 27 . 1 . 1 4 4 ARG CA C 13 54.18 0.000 . . . . . . A 4 ARG CA . 34697 1 28 . 1 . 1 4 4 ARG CB C 13 28.09 0.000 . . . . . . A 4 ARG CB . 34697 1 29 . 1 . 1 4 4 ARG CG C 13 24.66 0.000 . . . . . . A 4 ARG CG . 34697 1 30 . 1 . 1 4 4 ARG CD C 13 40.34 0.000 . . . . . . A 4 ARG CD . 34697 1 31 . 1 . 1 5 5 GLU H H 1 8.237 0.000 . . . . . . A 5 GLU H . 34697 1 32 . 1 . 1 5 5 GLU HA H 1 4.145 0.000 . . . . . . A 5 GLU HA . 34697 1 33 . 1 . 1 5 5 GLU HB2 H 1 1.679 0.000 . . . . . . A 5 GLU HB2 . 34697 1 34 . 1 . 1 5 5 GLU HB3 H 1 1.804 0.000 . . . . . . A 5 GLU HB3 . 34697 1 35 . 1 . 1 5 5 GLU HG2 H 1 2.053 0.000 . . . . . . A 5 GLU HG2 . 34697 1 36 . 1 . 1 5 5 GLU HG3 H 1 2.119 0.000 . . . . . . A 5 GLU HG3 . 34697 1 37 . 1 . 1 5 5 GLU CA C 13 54.73 0.000 . . . . . . A 5 GLU CA . 34697 1 38 . 1 . 1 5 5 GLU CB C 13 27.39 0.000 . . . . . . A 5 GLU CB . 34697 1 39 . 1 . 1 5 5 GLU CG C 13 32.00 0.000 . . . . . . A 5 GLU CG . 34697 1 40 . 1 . 1 6 6 THR H H 1 8.008 0.000 . . . . . . A 6 THR H . 34697 1 41 . 1 . 1 6 6 THR HA H 1 4.363 0.000 . . . . . . A 6 THR HA . 34697 1 42 . 1 . 1 6 6 THR HB H 1 3.968 0.000 . . . . . . A 6 THR HB . 34697 1 43 . 1 . 1 6 6 THR HG21 H 1 0.968 0.000 . . . . . . A 6 THR HG21 . 34697 1 44 . 1 . 1 6 6 THR HG22 H 1 0.968 0.000 . . . . . . A 6 THR HG22 . 34697 1 45 . 1 . 1 6 6 THR HG23 H 1 0.968 0.000 . . . . . . A 6 THR HG23 . 34697 1 46 . 1 . 1 6 6 THR CA C 13 59.61 0.000 . . . . . . A 6 THR CA . 34697 1 47 . 1 . 1 6 6 THR CB C 13 66.99 0.000 . . . . . . A 6 THR CB . 34697 1 48 . 1 . 1 6 6 THR CG2 C 13 18.99 0.000 . . . . . . A 6 THR CG2 . 34697 1 49 . 1 . 1 7 7 PRO HA H 1 4.122 0.000 . . . . . . A 7 PRO HA . 34697 1 50 . 1 . 1 7 7 PRO HB2 H 1 1.684 0.000 . . . . . . A 7 PRO HB2 . 34697 1 51 . 1 . 1 7 7 PRO HB3 H 1 1.794 0.000 . . . . . . A 7 PRO HB3 . 34697 1 52 . 1 . 1 7 7 PRO HG2 H 1 2.062 0.000 . . . . . . A 7 PRO HG2 . 34697 1 53 . 1 . 1 7 7 PRO HD2 H 1 3.573 0.000 . . . . . . A 7 PRO HD2 . 34697 1 54 . 1 . 1 7 7 PRO HD3 H 1 3.421 0.000 . . . . . . A 7 PRO HD3 . 34697 1 55 . 1 . 1 7 7 PRO CA C 13 60.73 0.000 . . . . . . A 7 PRO CA . 34697 1 56 . 1 . 1 7 7 PRO CB C 13 29.29 0.000 . . . . . . A 7 PRO CB . 34697 1 57 . 1 . 1 7 7 PRO CG C 13 24.68 0.000 . . . . . . A 7 PRO CG . 34697 1 58 . 1 . 1 7 7 PRO CD C 13 47.74 0.000 . . . . . . A 7 PRO CD . 34697 1 59 . 1 . 1 8 8 GLU H H 1 8.277 0.000 . . . . . . A 8 GLU H . 34697 1 60 . 1 . 1 8 8 GLU HA H 1 4.022 0.000 . . . . . . A 8 GLU HA . 34697 1 61 . 1 . 1 8 8 GLU HB2 H 1 1.704 0.000 . . . . . . A 8 GLU HB2 . 34697 1 62 . 1 . 1 8 8 GLU HB3 H 1 1.816 0.000 . . . . . . A 8 GLU HB3 . 34697 1 63 . 1 . 1 8 8 GLU HG2 H 1 2.124 0.000 . . . . . . A 8 GLU HG2 . 34697 1 64 . 1 . 1 8 8 GLU CA C 13 54.73 0.000 . . . . . . A 8 GLU CA . 34697 1 65 . 1 . 1 8 8 GLU CB C 13 27.41 0.000 . . . . . . A 8 GLU CB . 34697 1 66 . 1 . 1 8 8 GLU CG C 13 31.95 0.000 . . . . . . A 8 GLU CG . 34697 1 67 . 1 . 1 9 9 GLY H H 1 8.257 0.000 . . . . . . A 9 GLY H . 34697 1 68 . 1 . 1 9 9 GLY HA2 H 1 3.632 0.000 . . . . . . A 9 GLY HA2 . 34697 1 69 . 1 . 1 9 9 GLY HA3 H 1 3.809 0.000 . . . . . . A 9 GLY HA3 . 34697 1 70 . 1 . 1 9 9 GLY CA C 13 42.78 0.000 . . . . . . A 9 GLY CA . 34697 1 71 . 1 . 1 10 10 ALA H H 1 7.943 0.000 . . . . . . A 10 ALA H . 34697 1 72 . 1 . 1 10 10 ALA HA H 1 4.089 0.000 . . . . . . A 10 ALA HA . 34697 1 73 . 1 . 1 10 10 ALA HB1 H 1 1.144 0.000 . . . . . . A 10 ALA HB1 . 34697 1 74 . 1 . 1 10 10 ALA HB2 H 1 1.144 0.000 . . . . . . A 10 ALA HB2 . 34697 1 75 . 1 . 1 10 10 ALA HB3 H 1 1.144 0.000 . . . . . . A 10 ALA HB3 . 34697 1 76 . 1 . 1 10 10 ALA CA C 13 49.69 0.000 . . . . . . A 10 ALA CA . 34697 1 77 . 1 . 1 10 10 ALA CB C 13 16.52 0.000 . . . . . . A 10 ALA CB . 34697 1 78 . 1 . 1 11 11 GLU H H 1 8.171 0.000 . . . . . . A 11 GLU H . 34697 1 79 . 1 . 1 11 11 GLU HA H 1 4.024 0.000 . . . . . . A 11 GLU HA . 34697 1 80 . 1 . 1 11 11 GLU HB2 H 1 1.712 0.000 . . . . . . A 11 GLU HB2 . 34697 1 81 . 1 . 1 11 11 GLU HB3 H 1 1.833 0.000 . . . . . . A 11 GLU HB3 . 34697 1 82 . 1 . 1 11 11 GLU HG2 H 1 2.100 0.000 . . . . . . A 11 GLU HG2 . 34697 1 83 . 1 . 1 11 11 GLU CA C 13 54.73 0.000 . . . . . . A 11 GLU CA . 34697 1 84 . 1 . 1 11 11 GLU CB C 13 27.40 0.000 . . . . . . A 11 GLU CB . 34697 1 85 . 1 . 1 11 11 GLU CG C 13 31.97 0.000 . . . . . . A 11 GLU CG . 34697 1 86 . 1 . 1 12 12 ALA H H 1 8.051 0.000 . . . . . . A 12 ALA H . 34697 1 87 . 1 . 1 12 12 ALA HA H 1 4.034 0.000 . . . . . . A 12 ALA HA . 34697 1 88 . 1 . 1 12 12 ALA HB1 H 1 1.121 0.000 . . . . . . A 12 ALA HB1 . 34697 1 89 . 1 . 1 12 12 ALA HB2 H 1 1.121 0.000 . . . . . . A 12 ALA HB2 . 34697 1 90 . 1 . 1 12 12 ALA HB3 H 1 1.121 0.000 . . . . . . A 12 ALA HB3 . 34697 1 91 . 1 . 1 12 12 ALA CA C 13 49.55 0.000 . . . . . . A 12 ALA CA . 34697 1 92 . 1 . 1 12 12 ALA CB C 13 16.32 0.000 . . . . . . A 12 ALA CB . 34697 1 93 . 1 . 1 13 13 LYS H H 1 7.881 0.000 . . . . . . A 13 LYS H . 34697 1 94 . 1 . 1 13 13 LYS HA H 1 4.265 0.000 . . . . . . A 13 LYS HA . 34697 1 95 . 1 . 1 13 13 LYS HB2 H 1 1.139 0.000 . . . . . . A 13 LYS HB2 . 34697 1 96 . 1 . 1 13 13 LYS HB3 H 1 1.248 0.000 . . . . . . A 13 LYS HB3 . 34697 1 97 . 1 . 1 13 13 LYS HG2 H 1 1.376 0.000 . . . . . . A 13 LYS HG2 . 34697 1 98 . 1 . 1 13 13 LYS HG3 H 1 1.428 0.000 . . . . . . A 13 LYS HG3 . 34697 1 99 . 1 . 1 13 13 LYS HD2 H 1 1.207 0.000 . . . . . . A 13 LYS HD2 . 34697 1 100 . 1 . 1 13 13 LYS HE2 H 1 2.721 0.036 . . . . . . A 13 LYS HE2 . 34697 1 101 . 1 . 1 13 13 LYS HZ1 H 1 7.338 0.000 . . . . . . A 13 LYS HZ1 . 34697 1 102 . 1 . 1 13 13 LYS HZ2 H 1 7.338 0.000 . . . . . . A 13 LYS HZ2 . 34697 1 103 . 1 . 1 13 13 LYS HZ3 H 1 7.338 0.000 . . . . . . A 13 LYS HZ3 . 34697 1 104 . 1 . 1 13 13 LYS CA C 13 54.35 0.000 . . . . . . A 13 LYS CA . 34697 1 105 . 1 . 1 13 13 LYS CB C 13 30.19 0.000 . . . . . . A 13 LYS CB . 34697 1 106 . 1 . 1 13 13 LYS CG C 13 22.36 0.000 . . . . . . A 13 LYS CG . 34697 1 107 . 1 . 1 13 13 LYS CD C 13 26.40 0.000 . . . . . . A 13 LYS CD . 34697 1 108 . 1 . 1 13 13 LYS CE C 13 39.16 0.000 . . . . . . A 13 LYS CE . 34697 1 109 . 1 . 1 14 14 PRO HA H 1 4.107 0.000 . . . . . . A 14 PRO HA . 34697 1 110 . 1 . 1 14 14 PRO HB2 H 1 1.379 0.000 . . . . . . A 14 PRO HB2 . 34697 1 111 . 1 . 1 14 14 PRO HB3 H 1 1.716 0.000 . . . . . . A 14 PRO HB3 . 34697 1 112 . 1 . 1 14 14 PRO HG2 H 1 1.253 0.000 . . . . . . A 14 PRO HG2 . 34697 1 113 . 1 . 1 14 14 PRO HG3 H 1 1.896 0.000 . . . . . . A 14 PRO HG3 . 34697 1 114 . 1 . 1 14 14 PRO HD2 H 1 3.249 0.000 . . . . . . A 14 PRO HD2 . 34697 1 115 . 1 . 1 14 14 PRO HD3 H 1 3.496 0.000 . . . . . . A 14 PRO HD3 . 34697 1 116 . 1 . 1 14 14 PRO CA C 13 60.73 0.000 . . . . . . A 14 PRO CA . 34697 1 117 . 1 . 1 14 14 PRO CB C 13 29.29 0.000 . . . . . . A 14 PRO CB . 34697 1 118 . 1 . 1 14 14 PRO CG C 13 24.68 0.000 . . . . . . A 14 PRO CG . 34697 1 119 . 1 . 1 14 14 PRO CD C 13 47.74 0.000 . . . . . . A 14 PRO CD . 34697 1 120 . 1 . 1 15 15 TRP H H 1 7.696 0.001 . . . . . . A 15 TRP H . 34697 1 121 . 1 . 1 15 15 TRP HA H 1 4.366 0.000 . . . . . . A 15 TRP HA . 34697 1 122 . 1 . 1 15 15 TRP HB2 H 1 2.965 0.000 . . . . . . A 15 TRP HB2 . 34697 1 123 . 1 . 1 15 15 TRP HB3 H 1 3.030 0.000 . . . . . . A 15 TRP HB3 . 34697 1 124 . 1 . 1 15 15 TRP HD1 H 1 6.995 0.000 . . . . . . A 15 TRP HD1 . 34697 1 125 . 1 . 1 15 15 TRP HE1 H 1 9.977 0.004 . . . . . . A 15 TRP HE1 . 34697 1 126 . 1 . 1 15 15 TRP HE3 H 1 7.339 0.004 . . . . . . A 15 TRP HE3 . 34697 1 127 . 1 . 1 15 15 TRP HZ2 H 1 7.261 0.005 . . . . . . A 15 TRP HZ2 . 34697 1 128 . 1 . 1 15 15 TRP HZ3 H 1 6.915 0.001 . . . . . . A 15 TRP HZ3 . 34697 1 129 . 1 . 1 15 15 TRP HH2 H 1 7.004 0.009 . . . . . . A 15 TRP HH2 . 34697 1 130 . 1 . 1 15 15 TRP CA C 13 55.11 0.000 . . . . . . A 15 TRP CA . 34697 1 131 . 1 . 1 15 15 TRP CB C 13 26.85 0.000 . . . . . . A 15 TRP CB . 34697 1 132 . 1 . 1 15 15 TRP CD1 C 13 123.73 0.000 . . . . . . A 15 TRP CD1 . 34697 1 133 . 1 . 1 15 15 TRP CE3 C 13 117.58 0.000 . . . . . . A 15 TRP CE3 . 34697 1 134 . 1 . 1 15 15 TRP CZ2 C 13 111.44 0.000 . . . . . . A 15 TRP CZ2 . 34697 1 135 . 1 . 1 15 15 TRP CZ3 C 13 118.55 0.000 . . . . . . A 15 TRP CZ3 . 34697 1 136 . 1 . 1 15 15 TRP CH2 C 13 120.94 0.000 . . . . . . A 15 TRP CH2 . 34697 1 137 . 1 . 1 16 16 TYR H H 1 7.608 0.000 . . . . . . A 16 TYR H . 34697 1 138 . 1 . 1 16 16 TYR HA H 1 4.262 0.000 . . . . . . A 16 TYR HA . 34697 1 139 . 1 . 1 16 16 TYR HB2 H 1 2.465 0.000 . . . . . . A 16 TYR HB2 . 34697 1 140 . 1 . 1 16 16 TYR HB3 H 1 2.552 0.000 . . . . . . A 16 TYR HB3 . 34697 1 141 . 1 . 1 16 16 TYR HD1 H 1 6.647 0.000 . . . . . . A 16 TYR HD1 . 34697 1 142 . 1 . 1 16 16 TYR HD2 H 1 6.647 0.000 . . . . . . A 16 TYR HD2 . 34697 1 143 . 1 . 1 16 16 TYR HE1 H 1 6.556 0.053 . . . . . . A 16 TYR HE1 . 34697 1 144 . 1 . 1 16 16 TYR HE2 H 1 6.556 0.053 . . . . . . A 16 TYR HE2 . 34697 1 145 . 1 . 1 16 16 TYR CA C 13 55.44 0.000 . . . . . . A 16 TYR CA . 34697 1 146 . 1 . 1 16 16 TYR CB C 13 35.76 0.000 . . . . . . A 16 TYR CB . 34697 1 147 . 1 . 1 16 16 TYR CD1 C 13 129.77 0.000 . . . . . . A 16 TYR CD1 . 34697 1 148 . 1 . 1 16 16 TYR CD2 C 13 129.77 0.000 . . . . . . A 16 TYR CD2 . 34697 1 149 . 1 . 1 16 16 TYR CE1 C 13 115.14 0.000 . . . . . . A 16 TYR CE1 . 34697 1 150 . 1 . 1 16 16 TYR CE2 C 13 115.18 0.000 . . . . . . A 16 TYR CE2 . 34697 1 151 . 1 . 1 17 17 CYS H H 1 7.645 0.000 . . . . . . A 17 CYS H . 34697 1 152 . 1 . 1 17 17 CYS HA H 1 4.136 0.000 . . . . . . A 17 CYS HA . 34697 1 153 . 1 . 1 17 17 CYS HB2 H 1 2.747 0.000 . . . . . . A 17 CYS HB2 . 34697 1 154 . 1 . 1 17 17 CYS HB3 H 1 2.989 0.000 . . . . . . A 17 CYS HB3 . 34697 1 155 . 1 . 1 17 17 CYS CA C 13 57.36 0.000 . . . . . . A 17 CYS CA . 34697 1 156 . 1 . 1 17 17 CYS CB C 13 40.66 0.000 . . . . . . A 17 CYS CB . 34697 1 stop_ save_