################################### # 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 18009 _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 '2D 1H-1H TOCSY' . . . 18009 1 2 '2D 1H-1H NOESY' . . . 18009 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 SER HA H 1 4.044 0.000 . 1 . . . A 1 SER HA . 18009 1 2 . 1 1 2 2 ARG H H 1 8.714 0.005 . 1 . . . A 2 ARG H . 18009 1 3 . 1 1 2 2 ARG HA H 1 4.263 0.005 . 1 . . . A 2 ARG HA . 18009 1 4 . 1 1 2 2 ARG HB2 H 1 1.721 0.002 . 2 . . . A 2 ARG HB2 . 18009 1 5 . 1 1 2 2 ARG HB3 H 1 1.650 0.002 . 2 . . . A 2 ARG HB3 . 18009 1 6 . 1 1 2 2 ARG HG2 H 1 1.510 0.000 . 2 . . . A 2 ARG HG2 . 18009 1 7 . 1 1 2 2 ARG HG3 H 1 1.510 0.000 . 2 . . . A 2 ARG HG3 . 18009 1 8 . 1 1 2 2 ARG HD2 H 1 3.035 0.009 . 2 . . . A 2 ARG HD2 . 18009 1 9 . 1 1 2 2 ARG HD3 H 1 3.035 0.009 . 2 . . . A 2 ARG HD3 . 18009 1 10 . 1 1 3 3 SER H H 1 8.369 0.003 . 1 . . . A 3 SER H . 18009 1 11 . 1 1 3 3 SER HA H 1 4.320 0.002 . 1 . . . A 3 SER HA . 18009 1 12 . 1 1 3 3 SER HB2 H 1 3.739 0.000 . 2 . . . A 3 SER HB2 . 18009 1 13 . 1 1 3 3 SER HB3 H 1 3.695 0.001 . 2 . . . A 3 SER HB3 . 18009 1 14 . 1 1 4 4 SER H H 1 8.318 0.001 . 1 . . . A 4 SER H . 18009 1 15 . 1 1 4 4 SER HA H 1 4.317 0.002 . 1 . . . A 4 SER HA . 18009 1 16 . 1 1 4 4 SER HB2 H 1 3.767 0.006 . 2 . . . A 4 SER HB2 . 18009 1 17 . 1 1 4 4 SER HB3 H 1 3.714 0.003 . 2 . . . A 4 SER HB3 . 18009 1 18 . 1 1 5 5 LEU H H 1 8.125 0.001 . 1 . . . A 5 LEU H . 18009 1 19 . 1 1 5 5 LEU HA H 1 4.160 0.006 . 1 . . . A 5 LEU HA . 18009 1 20 . 1 1 5 5 LEU HB2 H 1 1.491 0.002 . 2 . . . A 5 LEU HB2 . 18009 1 21 . 1 1 5 5 LEU HB3 H 1 1.491 0.002 . 2 . . . A 5 LEU HB3 . 18009 1 22 . 1 1 5 5 LEU HG H 1 1.466 0.009 . 1 . . . A 5 LEU HG . 18009 1 23 . 1 1 5 5 LEU HD11 H 1 0.729 0.023 . . . . . A 5 LEU HD11 . 18009 1 24 . 1 1 5 5 LEU HD12 H 1 0.729 0.023 . . . . . A 5 LEU HD12 . 18009 1 25 . 1 1 5 5 LEU HD13 H 1 0.729 0.023 . . . . . A 5 LEU HD13 . 18009 1 26 . 1 1 5 5 LEU HD21 H 1 0.749 0.030 . . . . . A 5 LEU HD21 . 18009 1 27 . 1 1 5 5 LEU HD22 H 1 0.749 0.030 . . . . . A 5 LEU HD22 . 18009 1 28 . 1 1 5 5 LEU HD23 H 1 0.749 0.030 . . . . . A 5 LEU HD23 . 18009 1 29 . 1 1 6 6 ARG H H 1 8.154 0.003 . 1 . . . A 6 ARG H . 18009 1 30 . 1 1 6 6 ARG HA H 1 4.107 0.002 . 1 . . . A 6 ARG HA . 18009 1 31 . 1 1 6 6 ARG HB2 H 1 1.653 0.002 . 2 . . . A 6 ARG HB2 . 18009 1 32 . 1 1 6 6 ARG HB3 H 1 1.567 0.004 . 2 . . . A 6 ARG HB3 . 18009 1 33 . 1 1 6 6 ARG HG2 H 1 1.378 0.004 . 2 . . . A 6 ARG HG2 . 18009 1 34 . 1 1 6 6 ARG HG3 H 1 1.378 0.004 . 2 . . . A 6 ARG HG3 . 18009 1 35 . 1 1 6 6 ARG HD2 H 1 2.962 0.007 . 2 . . . A 6 ARG HD2 . 18009 1 36 . 1 1 6 6 ARG HD3 H 1 2.962 0.007 . 2 . . . A 6 ARG HD3 . 18009 1 37 . 1 1 7 7 SER H H 1 8.091 0.002 . 1 . . . A 7 SER H . 18009 1 38 . 1 1 7 7 SER HA H 1 4.235 0.002 . 1 . . . A 7 SER HA . 18009 1 39 . 1 1 7 7 SER HB2 H 1 3.712 0.000 . 2 . . . A 7 SER HB2 . 18009 1 40 . 1 1 7 7 SER HB3 H 1 3.636 0.002 . 2 . . . A 7 SER HB3 . 18009 1 41 . 1 1 8 8 ARG H H 1 8.166 0.005 . 1 . . . A 8 ARG H . 18009 1 42 . 1 1 8 8 ARG HA H 1 4.060 0.002 . 1 . . . A 8 ARG HA . 18009 1 43 . 1 1 8 8 ARG HB2 H 1 1.447 0.005 . 2 . . . A 8 ARG HB2 . 18009 1 44 . 1 1 8 8 ARG HB3 H 1 1.447 0.005 . 2 . . . A 8 ARG HB3 . 18009 1 45 . 1 1 8 8 ARG HG2 H 1 1.172 0.001 . 2 . . . A 8 ARG HG2 . 18009 1 46 . 1 1 8 8 ARG HG3 H 1 1.172 0.001 . 2 . . . A 8 ARG HG3 . 18009 1 47 . 1 1 8 8 ARG HD2 H 1 2.834 0.004 . 2 . . . A 8 ARG HD2 . 18009 1 48 . 1 1 8 8 ARG HD3 H 1 2.834 0.004 . 2 . . . A 8 ARG HD3 . 18009 1 49 . 1 1 8 8 ARG HE H 1 6.873 0.001 . 1 . . . A 8 ARG HE . 18009 1 50 . 1 1 9 9 TRP H H 1 7.934 0.002 . 1 . . . A 9 TRP H . 18009 1 51 . 1 1 9 9 TRP HA H 1 4.570 0.003 . 1 . . . A 9 TRP HA . 18009 1 52 . 1 1 9 9 TRP HB2 H 1 3.193 0.001 . 2 . . . A 9 TRP HB2 . 18009 1 53 . 1 1 9 9 TRP HB3 H 1 3.048 0.002 . 2 . . . A 9 TRP HB3 . 18009 1 54 . 1 1 9 9 TRP HD1 H 1 7.073 0.003 . 1 . . . A 9 TRP HD1 . 18009 1 55 . 1 1 9 9 TRP HE1 H 1 9.986 0.001 . 1 . . . A 9 TRP HE1 . 18009 1 56 . 1 1 9 9 TRP HE3 H 1 7.432 0.005 . 1 . . . A 9 TRP HE3 . 18009 1 57 . 1 1 9 9 TRP HZ2 H 1 7.321 0.004 . 1 . . . A 9 TRP HZ2 . 18009 1 58 . 1 1 10 10 GLY H H 1 7.995 0.002 . 1 . . . A 10 GLY H . 18009 1 59 . 1 1 10 10 GLY HA2 H 1 3.645 0.002 . 2 . . . A 10 GLY HA2 . 18009 1 60 . 1 1 10 10 GLY HA3 H 1 3.700 0.005 . 2 . . . A 10 GLY HA3 . 18009 1 61 . 1 1 11 11 ARG H H 1 7.931 0.002 . 1 . . . A 11 ARG H . 18009 1 62 . 1 1 11 11 ARG HA H 1 4.024 0.002 . 1 . . . A 11 ARG HA . 18009 1 63 . 1 1 11 11 ARG HB2 H 1 1.477 0.005 . 2 . . . A 11 ARG HB2 . 18009 1 64 . 1 1 11 11 ARG HB3 H 1 1.430 0.006 . 2 . . . A 11 ARG HB3 . 18009 1 65 . 1 1 11 11 ARG HG2 H 1 1.245 0.003 . 2 . . . A 11 ARG HG2 . 18009 1 66 . 1 1 11 11 ARG HG3 H 1 1.245 0.003 . 2 . . . A 11 ARG HG3 . 18009 1 67 . 1 1 11 11 ARG HD2 H 1 2.920 0.004 . 2 . . . A 11 ARG HD2 . 18009 1 68 . 1 1 11 11 ARG HD3 H 1 2.920 0.004 . 2 . . . A 11 ARG HD3 . 18009 1 69 . 1 1 11 11 ARG HE H 1 6.968 0.002 . 1 . . . A 11 ARG HE . 18009 1 70 . 1 1 12 12 PHE H H 1 8.027 0.001 . 1 . . . A 12 PHE H . 18009 1 71 . 1 1 12 12 PHE HA H 1 4.447 0.002 . 1 . . . A 12 PHE HA . 18009 1 72 . 1 1 12 12 PHE HB2 H 1 2.984 0.004 . 2 . . . A 12 PHE HB2 . 18009 1 73 . 1 1 12 12 PHE HB3 H 1 2.822 0.006 . 2 . . . A 12 PHE HB3 . 18009 1 74 . 1 1 12 12 PHE HD1 H 1 7.041 0.001 . 3 . . . A 12 PHE HD1 . 18009 1 75 . 1 1 12 12 PHE HD2 H 1 7.041 0.001 . 3 . . . A 12 PHE HD2 . 18009 1 76 . 1 1 12 12 PHE HE1 H 1 7.140 0.005 . 3 . . . A 12 PHE HE1 . 18009 1 77 . 1 1 12 12 PHE HE2 H 1 7.140 0.005 . 3 . . . A 12 PHE HE2 . 18009 1 78 . 1 1 13 13 LEU H H 1 7.893 0.001 . 1 . . . A 13 LEU H . 18009 1 79 . 1 1 13 13 LEU HA H 1 4.106 0.003 . 1 . . . A 13 LEU HA . 18009 1 80 . 1 1 13 13 LEU HB2 H 1 1.676 0.000 . 2 . . . A 13 LEU HB2 . 18009 1 81 . 1 1 13 13 LEU HB3 H 1 1.580 0.000 . 2 . . . A 13 LEU HB3 . 18009 1 82 . 1 1 13 13 LEU HG H 1 1.348 0.003 . 1 . . . A 13 LEU HG . 18009 1 83 . 1 1 13 13 LEU HD11 H 1 0.665 0.001 . . . . . A 13 LEU HD11 . 18009 1 84 . 1 1 13 13 LEU HD12 H 1 0.665 0.001 . . . . . A 13 LEU HD12 . 18009 1 85 . 1 1 13 13 LEU HD13 H 1 0.665 0.001 . . . . . A 13 LEU HD13 . 18009 1 86 . 1 1 13 13 LEU HD21 H 1 0.709 0.001 . . . . . A 13 LEU HD21 . 18009 1 87 . 1 1 13 13 LEU HD22 H 1 0.709 0.001 . . . . . A 13 LEU HD22 . 18009 1 88 . 1 1 13 13 LEU HD23 H 1 0.709 0.001 . . . . . A 13 LEU HD23 . 18009 1 89 . 1 1 14 14 LEU H H 1 7.920 0.001 . 1 . . . A 14 LEU H . 18009 1 90 . 1 1 14 14 LEU HA H 1 4.132 0.010 . 1 . . . A 14 LEU HA . 18009 1 91 . 1 1 14 14 LEU HB2 H 1 1.424 0.002 . 2 . . . A 14 LEU HB2 . 18009 1 92 . 1 1 14 14 LEU HB3 H 1 1.424 0.002 . 2 . . . A 14 LEU HB3 . 18009 1 93 . 1 1 14 14 LEU HG H 1 1.352 0.000 . 1 . . . A 14 LEU HG . 18009 1 94 . 1 1 14 14 LEU HD11 H 1 0.737 0.001 . . . . . A 14 LEU HD11 . 18009 1 95 . 1 1 14 14 LEU HD12 H 1 0.737 0.001 . . . . . A 14 LEU HD12 . 18009 1 96 . 1 1 14 14 LEU HD13 H 1 0.737 0.001 . . . . . A 14 LEU HD13 . 18009 1 97 . 1 1 14 14 LEU HD21 H 1 0.700 0.003 . . . . . A 14 LEU HD21 . 18009 1 98 . 1 1 14 14 LEU HD22 H 1 0.700 0.003 . . . . . A 14 LEU HD22 . 18009 1 99 . 1 1 14 14 LEU HD23 H 1 0.700 0.003 . . . . . A 14 LEU HD23 . 18009 1 100 . 1 1 15 15 GLN H H 1 8.117 0.002 . 1 . . . A 15 GLN H . 18009 1 101 . 1 1 15 15 GLN HA H 1 4.145 0.006 . 1 . . . A 15 GLN HA . 18009 1 102 . 1 1 15 15 GLN HB2 H 1 1.811 0.007 . 2 . . . A 15 GLN HB2 . 18009 1 103 . 1 1 15 15 GLN HB3 H 1 1.910 0.001 . 2 . . . A 15 GLN HB3 . 18009 1 104 . 1 1 15 15 GLN HG2 H 1 2.146 0.005 . 2 . . . A 15 GLN HG2 . 18009 1 105 . 1 1 15 15 GLN HG3 H 1 2.146 0.005 . 2 . . . A 15 GLN HG3 . 18009 1 106 . 1 1 15 15 GLN HE21 H 1 7.336 0.000 . 2 . . . A 15 GLN HE21 . 18009 1 107 . 1 1 15 15 GLN HE22 H 1 6.690 0.000 . 2 . . . A 15 GLN HE22 . 18009 1 108 . 1 1 16 16 ARG H H 1 8.123 0.002 . 1 . . . A 16 ARG H . 18009 1 109 . 1 1 16 16 ARG HA H 1 4.167 0.007 . 1 . . . A 16 ARG HA . 18009 1 110 . 1 1 16 16 ARG HB2 H 1 1.681 0.005 . 2 . . . A 16 ARG HB2 . 18009 1 111 . 1 1 16 16 ARG HB3 H 1 1.585 0.007 . 2 . . . A 16 ARG HB3 . 18009 1 112 . 1 1 16 16 ARG HG2 H 1 1.481 0.004 . 2 . . . A 16 ARG HG2 . 18009 1 113 . 1 1 16 16 ARG HG3 H 1 1.432 0.001 . 2 . . . A 16 ARG HG3 . 18009 1 114 . 1 1 16 16 ARG HD2 H 1 2.956 0.005 . 2 . . . A 16 ARG HD2 . 18009 1 115 . 1 1 16 16 ARG HD3 H 1 2.956 0.005 . 2 . . . A 16 ARG HD3 . 18009 1 116 . 1 1 16 16 ARG HE H 1 6.980 0.002 . 1 . . . A 16 ARG HE . 18009 1 117 . 1 1 17 17 GLY H H 1 8.252 0.002 . 1 . . . A 17 GLY H . 18009 1 118 . 1 1 17 17 GLY HA2 H 1 3.769 0.001 . 2 . . . A 17 GLY HA2 . 18009 1 119 . 1 1 17 17 GLY HA3 H 1 4.100 0.005 . 2 . . . A 17 GLY HA3 . 18009 1 120 . 1 1 18 18 SER H H 1 8.029 0.002 . 1 . . . A 18 SER H . 18009 1 121 . 1 1 18 18 SER HA H 1 4.315 0.002 . 1 . . . A 18 SER HA . 18009 1 122 . 1 1 18 18 SER HB2 H 1 3.675 0.002 . 2 . . . A 18 SER HB2 . 18009 1 123 . 1 1 18 18 SER HB3 H 1 3.675 0.002 . 2 . . . A 18 SER HB3 . 18009 1 124 . 1 1 19 19 TRP H H 1 8.159 0.001 . 1 . . . A 19 TRP H . 18009 1 125 . 1 1 19 19 TRP HA H 1 4.594 0.011 . 1 . . . A 19 TRP HA . 18009 1 126 . 1 1 19 19 TRP HB2 H 1 3.115 0.004 . 2 . . . A 19 TRP HB2 . 18009 1 127 . 1 1 19 19 TRP HB3 H 1 3.115 0.004 . 2 . . . A 19 TRP HB3 . 18009 1 128 . 1 1 19 19 TRP HD1 H 1 7.050 0.002 . 1 . . . A 19 TRP HD1 . 18009 1 129 . 1 1 19 19 TRP HE1 H 1 9.890 0.001 . 1 . . . A 19 TRP HE1 . 18009 1 130 . 1 1 19 19 TRP HE3 H 1 7.440 0.003 . 1 . . . A 19 TRP HE3 . 18009 1 131 . 1 1 19 19 TRP HZ2 H 1 7.312 0.000 . 1 . . . A 19 TRP HZ2 . 18009 1 132 . 1 1 20 20 THR H H 1 7.844 0.001 . 1 . . . A 20 THR H . 18009 1 133 . 1 1 20 20 THR HA H 1 4.162 0.002 . 1 . . . A 20 THR HA . 18009 1 134 . 1 1 20 20 THR HB H 1 3.986 0.001 . 1 . . . A 20 THR HB . 18009 1 135 . 1 1 20 20 THR HG21 H 1 0.934 0.001 . . . . . A 20 THR HG21 . 18009 1 136 . 1 1 20 20 THR HG22 H 1 0.934 0.001 . . . . . A 20 THR HG22 . 18009 1 137 . 1 1 20 20 THR HG23 H 1 0.934 0.001 . . . . . A 20 THR HG23 . 18009 1 138 . 1 1 21 21 GLY H H 1 7.268 0.002 . 1 . . . A 21 GLY H . 18009 1 139 . 1 1 21 21 GLY HA2 H 1 3.717 0.000 . 2 . . . A 21 GLY HA2 . 18009 1 140 . 1 1 21 21 GLY HA3 H 1 3.665 0.000 . 2 . . . A 21 GLY HA3 . 18009 1 141 . 1 1 22 22 PRO HA H 1 4.287 0.001 . 1 . . . A 22 PRO HA . 18009 1 142 . 1 1 22 22 PRO HB2 H 1 2.140 0.011 . 2 . . . A 22 PRO HB2 . 18009 1 143 . 1 1 22 22 PRO HB3 H 1 2.140 0.011 . 2 . . . A 22 PRO HB3 . 18009 1 144 . 1 1 22 22 PRO HG2 H 1 1.876 0.001 . 2 . . . A 22 PRO HG2 . 18009 1 145 . 1 1 22 22 PRO HG3 H 1 1.847 0.001 . 2 . . . A 22 PRO HG3 . 18009 1 146 . 1 1 22 22 PRO HD2 H 1 3.447 0.000 . 2 . . . A 22 PRO HD2 . 18009 1 147 . 1 1 22 22 PRO HD3 H 1 3.412 0.012 . 2 . . . A 22 PRO HD3 . 18009 1 148 . 1 1 23 23 ARG H H 1 8.392 0.004 . 1 . . . A 23 ARG H . 18009 1 149 . 1 1 23 23 ARG HA H 1 4.167 0.000 . 1 . . . A 23 ARG HA . 18009 1 150 . 1 1 23 23 ARG HB2 H 1 1.694 0.002 . 2 . . . A 23 ARG HB2 . 18009 1 151 . 1 1 23 23 ARG HB3 H 1 1.575 0.004 . 2 . . . A 23 ARG HB3 . 18009 1 152 . 1 1 23 23 ARG HG2 H 1 1.426 0.004 . 2 . . . A 23 ARG HG2 . 18009 1 153 . 1 1 23 23 ARG HG3 H 1 1.426 0.004 . 2 . . . A 23 ARG HG3 . 18009 1 154 . 1 1 23 23 ARG HD2 H 1 2.940 0.003 . 2 . . . A 23 ARG HD2 . 18009 1 155 . 1 1 23 23 ARG HD3 H 1 2.940 0.003 . 2 . . . A 23 ARG HD3 . 18009 1 156 . 1 1 23 23 ARG HE H 1 6.946 0.007 . 1 . . . A 23 ARG HE . 18009 1 157 . 1 1 24 24 CYS HA H 1 4.431 0.003 . 1 . . . A 24 CYS HA . 18009 1 158 . 1 1 24 24 CYS HB2 H 1 2.995 0.000 . 2 . . . A 24 CYS HB2 . 18009 1 159 . 1 1 24 24 CYS HB3 H 1 2.823 0.000 . 2 . . . A 24 CYS HB3 . 18009 1 stop_ save_