################################### # 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 19808 _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' 1 $sample_1 . 19808 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 19808 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 CYS HA H 1 4.847357 0.01 . . . . . A 1 CYS HA . 19808 1 2 . 1 1 1 1 CYS HB2 H 1 3.130975 0.01 . . . . . A 1 CYS HB2 . 19808 1 3 . 1 1 1 1 CYS HB3 H 1 3.309318 0.01 . . . . . A 1 CYS HB3 . 19808 1 4 . 1 1 2 2 LYS H H 1 9.033191 0.01 . . . . . A 2 LYS H . 19808 1 5 . 1 1 2 2 LYS HA H 1 4.598881 0.01 . . . . . A 2 LYS HA . 19808 1 6 . 1 1 2 2 LYS HB2 H 1 1.77512 0.01 . . . . . A 2 LYS HB2 . 19808 1 7 . 1 1 2 2 LYS HB3 H 1 1.871894 0.01 . . . . . A 2 LYS HB3 . 19808 1 8 . 1 1 2 2 LYS HG2 H 1 1.453898 0.01 . . . . . A 2 LYS HG2 . 19808 1 9 . 1 1 2 2 LYS HG3 H 1 1.503322 0.01 . . . . . A 2 LYS HG3 . 19808 1 10 . 1 1 2 2 LYS HD2 H 1 1.646088 0.01 . . . . . A 2 LYS HD2 . 19808 1 11 . 1 1 2 2 LYS HD3 H 1 1.646088 0.01 . . . . . A 2 LYS HD3 . 19808 1 12 . 1 1 2 2 LYS HE2 H 1 3.127026 0.01 . . . . . A 2 LYS HE2 . 19808 1 13 . 1 1 2 2 LYS HE3 H 1 3.127026 0.01 . . . . . A 2 LYS HE3 . 19808 1 14 . 1 1 3 3 SER H H 1 8.440815 0.01 . . . . . A 3 SER H . 19808 1 15 . 1 1 3 3 SER HA H 1 4.423428 0.01 . . . . . A 3 SER HA . 19808 1 16 . 1 1 3 3 SER HB2 H 1 4.014302 0.01 . . . . . A 3 SER HB2 . 19808 1 17 . 1 1 3 3 SER HB3 H 1 3.919888 0.01 . . . . . A 3 SER HB3 . 19808 1 18 . 1 1 4 4 GLY H H 1 8.500258 0.01 . . . . . A 4 GLY H . 19808 1 19 . 1 1 4 4 GLY HA2 H 1 3.5918 0.01 . . . . . A 4 GLY HA2 . 19808 1 20 . 1 1 4 4 GLY HA3 H 1 3.775263 0.01 . . . . . A 4 GLY HA3 . 19808 1 21 . 1 1 5 5 GLY H H 1 9.344868 0.01 . . . . . A 5 GLY H . 19808 1 22 . 1 1 5 5 GLY HA2 H 1 3.76303 0.01 . . . . . A 5 GLY HA2 . 19808 1 23 . 1 1 5 5 GLY HA3 H 1 4.428603 0.01 . . . . . A 5 GLY HA3 . 19808 1 24 . 1 1 6 6 ALA H H 1 8.090574 0.01 . . . . . A 6 ALA H . 19808 1 25 . 1 1 6 6 ALA HA H 1 4.628778 0.01 . . . . . A 6 ALA HA . 19808 1 26 . 1 1 6 6 ALA HB1 H 1 1.566623 0.01 . . . . . A 6 ALA HB1 . 19808 1 27 . 1 1 6 6 ALA HB2 H 1 1.566623 0.01 . . . . . A 6 ALA HB2 . 19808 1 28 . 1 1 6 6 ALA HB3 H 1 1.566623 0.01 . . . . . A 6 ALA HB3 . 19808 1 29 . 1 1 7 7 TRP H H 1 8.743641 0.01 . . . . . A 7 TRP H . 19808 1 30 . 1 1 7 7 TRP HA H 1 4.678346 0.01 . . . . . A 7 TRP HA . 19808 1 31 . 1 1 7 7 TRP HB2 H 1 3.162217 0.01 . . . . . A 7 TRP HB2 . 19808 1 32 . 1 1 7 7 TRP HB3 H 1 3.195261 0.01 . . . . . A 7 TRP HB3 . 19808 1 33 . 1 1 7 7 TRP HD1 H 1 6.878975 0.01 . . . . . A 7 TRP HD1 . 19808 1 34 . 1 1 7 7 TRP HE1 H 1 9.143195 0.01 . . . . . A 7 TRP HE1 . 19808 1 35 . 1 1 7 7 TRP HE3 H 1 6.893681 0.01 . . . . . A 7 TRP HE3 . 19808 1 36 . 1 1 7 7 TRP HZ2 H 1 7.09298 0.01 . . . . . A 7 TRP HZ2 . 19808 1 37 . 1 1 7 7 TRP HZ3 H 1 7.016458 0.01 . . . . . A 7 TRP HZ3 . 19808 1 38 . 1 1 7 7 TRP HH2 H 1 7.018236 0.01 . . . . . A 7 TRP HH2 . 19808 1 39 . 1 1 8 8 CYS H H 1 8.997788 0.01 . . . . . A 8 CYS H . 19808 1 40 . 1 1 8 8 CYS HA H 1 4.434443 0.01 . . . . . A 8 CYS HA . 19808 1 41 . 1 1 8 8 CYS HB2 H 1 3.340029 0.01 . . . . . A 8 CYS HB2 . 19808 1 42 . 1 1 8 8 CYS HB3 H 1 2.473782 0.01 . . . . . A 8 CYS HB3 . 19808 1 43 . 1 1 9 9 GLY H H 1 5.291171 0.01 . . . . . A 9 GLY H . 19808 1 44 . 1 1 9 9 GLY HA2 H 1 2.928905 0.01 . . . . . A 9 GLY HA2 . 19808 1 45 . 1 1 9 9 GLY HA3 H 1 2.857732 0.01 . . . . . A 9 GLY HA3 . 19808 1 46 . 1 1 10 10 PHE H H 1 7.372389 0.01 . . . . . A 10 PHE H . 19808 1 47 . 1 1 10 10 PHE HA H 1 4.740501 0.01 . . . . . A 10 PHE HA . 19808 1 48 . 1 1 10 10 PHE HB2 H 1 3.390383 0.01 . . . . . A 10 PHE HB2 . 19808 1 49 . 1 1 10 10 PHE HB3 H 1 2.95608 0.01 . . . . . A 10 PHE HB3 . 19808 1 50 . 1 1 10 10 PHE HD1 H 1 7.311065 0.01 . . . . . A 10 PHE HD1 . 19808 1 51 . 1 1 10 10 PHE HD2 H 1 7.311065 0.01 . . . . . A 10 PHE HD2 . 19808 1 52 . 1 1 10 10 PHE HE1 H 1 7.501991 0.01 . . . . . A 10 PHE HE1 . 19808 1 53 . 1 1 10 10 PHE HE2 H 1 7.501991 0.01 . . . . . A 10 PHE HE2 . 19808 1 54 . 1 1 10 10 PHE HZ H 1 7.410478 0.01 . . . . . A 10 PHE HZ . 19808 1 55 . 1 1 11 11 ASP H H 1 7.400838 0.01 . . . . . A 11 ASP H . 19808 1 56 . 1 1 11 11 ASP HA H 1 4.946638 0.01 . . . . . A 11 ASP HA . 19808 1 57 . 1 1 11 11 ASP HB2 H 1 2.57305 0.01 . . . . . A 11 ASP HB2 . 19808 1 58 . 1 1 11 11 ASP HB3 H 1 2.616929 0.01 . . . . . A 11 ASP HB3 . 19808 1 59 . 1 1 12 12 PRO HA H 1 4.359326 0.01 . . . . . A 12 PRO HA . 19808 1 60 . 1 1 12 12 PRO HB2 H 1 1.624104 0.01 . . . . . A 12 PRO HB2 . 19808 1 61 . 1 1 12 12 PRO HB3 H 1 2.147217 0.01 . . . . . A 12 PRO HB3 . 19808 1 62 . 1 1 12 12 PRO HG2 H 1 3.689361 0.01 . . . . . A 12 PRO HG2 . 19808 1 63 . 1 1 12 12 PRO HG3 H 1 3.446245 0.01 . . . . . A 12 PRO HG3 . 19808 1 64 . 1 1 12 12 PRO HD2 H 1 3.747211 0.01 . . . . . A 12 PRO HD2 . 19808 1 65 . 1 1 12 12 PRO HD3 H 1 3.515652 0.01 . . . . . A 12 PRO HD3 . 19808 1 66 . 1 1 13 13 HIS H H 1 8.42501 0.01 . . . . . A 13 HIS H . 19808 1 67 . 1 1 13 13 HIS HA H 1 5.030824 0.01 . . . . . A 13 HIS HA . 19808 1 68 . 1 1 13 13 HIS HB2 H 1 3.573704 0.01 . . . . . A 13 HIS HB2 . 19808 1 69 . 1 1 13 13 HIS HB3 H 1 3.143334 0.01 . . . . . A 13 HIS HB3 . 19808 1 70 . 1 1 13 13 HIS HD2 H 1 7.329399 0.01 . . . . . A 13 HIS HD2 . 19808 1 71 . 1 1 13 13 HIS HE1 H 1 8.657103 0.01 . . . . . A 13 HIS HE1 . 19808 1 72 . 1 1 14 14 GLY H H 1 7.982467 0.01 . . . . . A 14 GLY H . 19808 1 73 . 1 1 14 14 GLY HA2 H 1 4.224444 0.01 . . . . . A 14 GLY HA2 . 19808 1 74 . 1 1 14 14 GLY HA3 H 1 3.720045 0.01 . . . . . A 14 GLY HA3 . 19808 1 75 . 1 1 15 15 CYS H H 1 8.580532 0.01 . . . . . A 15 CYS H . 19808 1 76 . 1 1 15 15 CYS HA H 1 4.91438 0.01 . . . . . A 15 CYS HA . 19808 1 77 . 1 1 15 15 CYS HB2 H 1 2.814459 0.01 . . . . . A 15 CYS HB2 . 19808 1 78 . 1 1 15 15 CYS HB3 H 1 2.814459 0.01 . . . . . A 15 CYS HB3 . 19808 1 79 . 1 1 16 16 CYS H H 1 9.591428 0.01 . . . . . A 16 CYS H . 19808 1 80 . 1 1 16 16 CYS HA H 1 4.659463 0.01 . . . . . A 16 CYS HA . 19808 1 81 . 1 1 16 16 CYS HB2 H 1 2.587866 0.01 . . . . . A 16 CYS HB2 . 19808 1 82 . 1 1 16 16 CYS HB3 H 1 3.392744 0.01 . . . . . A 16 CYS HB3 . 19808 1 83 . 1 1 17 17 GLY H H 1 8.707606 0.01 . . . . . A 17 GLY H . 19808 1 84 . 1 1 17 17 GLY HA2 H 1 3.89092 0.01 . . . . . A 17 GLY HA2 . 19808 1 85 . 1 1 17 17 GLY HA3 H 1 3.813672 0.01 . . . . . A 17 GLY HA3 . 19808 1 86 . 1 1 18 18 ASN H H 1 8.154426 0.01 . . . . . A 18 ASN H . 19808 1 87 . 1 1 18 18 ASN HA H 1 4.917527 0.01 . . . . . A 18 ASN HA . 19808 1 88 . 1 1 18 18 ASN HB2 H 1 2.859305 0.01 . . . . . A 18 ASN HB2 . 19808 1 89 . 1 1 18 18 ASN HB3 H 1 2.989125 0.01 . . . . . A 18 ASN HB3 . 19808 1 90 . 1 1 18 18 ASN HD21 H 1 6.803405 0.01 . . . . . A 18 ASN HD21 . 19808 1 91 . 1 1 18 18 ASN HD22 H 1 7.447622 0.01 . . . . . A 18 ASN HD22 . 19808 1 92 . 1 1 19 19 CYS H H 1 7.826312 0.01 . . . . . A 19 CYS H . 19808 1 93 . 1 1 19 19 CYS HA H 1 4.248763 0.01 . . . . . A 19 CYS HA . 19808 1 94 . 1 1 19 19 CYS HB2 H 1 2.945065 0.01 . . . . . A 19 CYS HB2 . 19808 1 95 . 1 1 19 19 CYS HB3 H 1 3.470635 0.01 . . . . . A 19 CYS HB3 . 19808 1 96 . 1 1 20 20 GLY H H 1 8.459851 0.01 . . . . . A 20 GLY H . 19808 1 97 . 1 1 20 20 GLY HA2 H 1 3.731772 0.01 . . . . . A 20 GLY HA2 . 19808 1 98 . 1 1 20 20 GLY HA3 H 1 4.520989 0.01 . . . . . A 20 GLY HA3 . 19808 1 99 . 1 1 21 21 CYS H H 1 8.66019 0.01 . . . . . A 21 CYS H . 19808 1 100 . 1 1 21 21 CYS HA H 1 4.785348 0.01 . . . . . A 21 CYS HA . 19808 1 101 . 1 1 21 21 CYS HB2 H 1 2.932476 0.01 . . . . . A 21 CYS HB2 . 19808 1 102 . 1 1 21 21 CYS HB3 H 1 2.795576 0.01 . . . . . A 21 CYS HB3 . 19808 1 103 . 1 1 22 22 LEU H H 1 8.921923 0.01 . . . . . A 22 LEU H . 19808 1 104 . 1 1 22 22 LEU HA H 1 4.620911 0.01 . . . . . A 22 LEU HA . 19808 1 105 . 1 1 22 22 LEU HB2 H 1 1.793216 0.01 . . . . . A 22 LEU HB2 . 19808 1 106 . 1 1 22 22 LEU HB3 H 1 1.793216 0.01 . . . . . A 22 LEU HB3 . 19808 1 107 . 1 1 22 22 LEU HG H 1 1.513121 0.01 . . . . . A 22 LEU HG . 19808 1 108 . 1 1 22 22 LEU HD11 H 1 0.904152 0.01 . . . . . A 22 LEU HD11 . 19808 1 109 . 1 1 22 22 LEU HD12 H 1 0.904152 0.01 . . . . . A 22 LEU HD12 . 19808 1 110 . 1 1 22 22 LEU HD13 H 1 0.904152 0.01 . . . . . A 22 LEU HD13 . 19808 1 111 . 1 1 22 22 LEU HD21 H 1 0.626418 0.01 . . . . . A 22 LEU HD21 . 19808 1 112 . 1 1 22 22 LEU HD22 H 1 0.626418 0.01 . . . . . A 22 LEU HD22 . 19808 1 113 . 1 1 22 22 LEU HD23 H 1 0.626418 0.01 . . . . . A 22 LEU HD23 . 19808 1 114 . 1 1 23 23 VAL H H 1 9.171644 0.01 . . . . . A 23 VAL H . 19808 1 115 . 1 1 23 23 VAL HA H 1 3.651595 0.01 . . . . . A 23 VAL HA . 19808 1 116 . 1 1 23 23 VAL HB H 1 2.520202 0.01 . . . . . A 23 VAL HB . 19808 1 117 . 1 1 23 23 VAL HG11 H 1 1.050493 0.01 . . . . . A 23 VAL HG11 . 19808 1 118 . 1 1 23 23 VAL HG12 H 1 1.050493 0.01 . . . . . A 23 VAL HG12 . 19808 1 119 . 1 1 23 23 VAL HG13 H 1 1.050493 0.01 . . . . . A 23 VAL HG13 . 19808 1 120 . 1 1 23 23 VAL HG21 H 1 0.948999 0.01 . . . . . A 23 VAL HG21 . 19808 1 121 . 1 1 23 23 VAL HG22 H 1 0.948999 0.01 . . . . . A 23 VAL HG22 . 19808 1 122 . 1 1 23 23 VAL HG23 H 1 0.948999 0.01 . . . . . A 23 VAL HG23 . 19808 1 123 . 1 1 24 24 GLY H H 1 7.461546 0.01 . . . . . A 24 GLY H . 19808 1 124 . 1 1 24 24 GLY HA2 H 1 2.674412 0.01 . . . . . A 24 GLY HA2 . 19808 1 125 . 1 1 24 24 GLY HA3 H 1 3.793359 0.01 . . . . . A 24 GLY HA3 . 19808 1 126 . 1 1 25 25 PHE H H 1 7.697975 0.01 . . . . . A 25 PHE H . 19808 1 127 . 1 1 25 25 PHE HA H 1 5.445458 0.01 . . . . . A 25 PHE HA . 19808 1 128 . 1 1 25 25 PHE HB2 H 1 2.813672 0.01 . . . . . A 25 PHE HB2 . 19808 1 129 . 1 1 25 25 PHE HB3 H 1 2.757811 0.01 . . . . . A 25 PHE HB3 . 19808 1 130 . 1 1 25 25 PHE HD1 H 1 7.348365 0.01 . . . . . A 25 PHE HD1 . 19808 1 131 . 1 1 25 25 PHE HD2 H 1 7.348365 0.01 . . . . . A 25 PHE HD2 . 19808 1 132 . 1 1 25 25 PHE HE1 H 1 7.600615 0.01 . . . . . A 25 PHE HE1 . 19808 1 133 . 1 1 25 25 PHE HE2 H 1 7.600615 0.01 . . . . . A 25 PHE HE2 . 19808 1 134 . 1 1 25 25 PHE HZ H 1 7.465956 0.01 . . . . . A 25 PHE HZ . 19808 1 135 . 1 1 26 26 CYS H H 1 8.726572 0.01 . . . . . A 26 CYS H . 19808 1 136 . 1 1 26 26 CYS HA H 1 5.102421 0.01 . . . . . A 26 CYS HA . 19808 1 137 . 1 1 26 26 CYS HB2 H 1 2.849077 0.01 . . . . . A 26 CYS HB2 . 19808 1 138 . 1 1 26 26 CYS HB3 H 1 3.285098 0.01 . . . . . A 26 CYS HB3 . 19808 1 139 . 1 1 27 27 TYR H H 1 9.615452 0.01 . . . . . A 27 TYR H . 19808 1 140 . 1 1 27 27 TYR HA H 1 4.915954 0.01 . . . . . A 27 TYR HA . 19808 1 141 . 1 1 27 27 TYR HB2 H 1 2.900218 0.01 . . . . . A 27 TYR HB2 . 19808 1 142 . 1 1 27 27 TYR HB3 H 1 3.123664 0.01 . . . . . A 27 TYR HB3 . 19808 1 143 . 1 1 27 27 TYR HD1 H 1 7.185257 0.01 . . . . . A 27 TYR HD1 . 19808 1 144 . 1 1 27 27 TYR HD2 H 1 7.185257 0.01 . . . . . A 27 TYR HD2 . 19808 1 145 . 1 1 27 27 TYR HE1 H 1 6.871737 0.01 . . . . . A 27 TYR HE1 . 19808 1 146 . 1 1 27 27 TYR HE2 H 1 6.871737 0.01 . . . . . A 27 TYR HE2 . 19808 1 147 . 1 1 28 28 GLY H H 1 8.015974 0.01 . . . . . A 28 GLY H . 19808 1 148 . 1 1 28 28 GLY HA2 H 1 4.599667 0.01 . . . . . A 28 GLY HA2 . 19808 1 149 . 1 1 28 28 GLY HA3 H 1 3.463554 0.01 . . . . . A 28 GLY HA3 . 19808 1 150 . 1 1 29 29 THR H H 1 8.291014 0.01 . . . . . A 29 THR H . 19808 1 151 . 1 1 29 29 THR HA H 1 4.341603 0.01 . . . . . A 29 THR HA . 19808 1 152 . 1 1 29 29 THR HB H 1 4.170657 0.01 . . . . . A 29 THR HB . 19808 1 153 . 1 1 29 29 THR HG21 H 1 1.228306 0.01 . . . . . A 29 THR HG21 . 19808 1 154 . 1 1 29 29 THR HG22 H 1 1.228306 0.01 . . . . . A 29 THR HG22 . 19808 1 155 . 1 1 29 29 THR HG23 H 1 1.228306 0.01 . . . . . A 29 THR HG23 . 19808 1 156 . 1 1 30 30 GLY H H 1 8.670337 0.01 . . . . . A 30 GLY H . 19808 1 157 . 1 1 30 30 GLY HA2 H 1 3.981257 0.01 . . . . . A 30 GLY HA2 . 19808 1 158 . 1 1 30 30 GLY HA3 H 1 4.057145 0.01 . . . . . A 30 GLY HA3 . 19808 1 159 . 1 1 31 31 CYS H H 1 7.410321 0.01 . . . . . A 31 CYS H . 19808 1 160 . 1 1 31 31 CYS HA H 1 4.690076 0.01 . . . . . A 31 CYS HA . 19808 1 161 . 1 1 31 31 CYS HB2 H 1 3.296756 0.01 . . . . . A 31 CYS HB2 . 19808 1 162 . 1 1 31 31 CYS HB3 H 1 3.265285 0.01 . . . . . A 31 CYS HB3 . 19808 1 stop_ save_