################################### # 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 25555 _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 0.0025 _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 COSY' 1 $sample_1 isotropic 25555 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25555 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25555 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $xwinnmr . . 25555 1 2 $TOPSPIN . . 25555 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 PHE HA H 1 4.269 0.0025 . 1 . . . A 1 PHE HA . 25555 1 2 . 1 1 1 1 PHE HB2 H 1 3.208 0.0025 . 2 . . . A 1 PHE HB2 . 25555 1 3 . 1 1 1 1 PHE HB3 H 1 3.208 0.0025 . 2 . . . A 1 PHE HB3 . 25555 1 4 . 1 1 1 1 PHE HD1 H 1 7.353 0.0025 . 3 . . . A 1 PHE HD1 . 25555 1 5 . 1 1 1 1 PHE HD2 H 1 7.353 0.0025 . 3 . . . A 1 PHE HD2 . 25555 1 6 . 1 1 2 2 GLU H H 1 8.711 0.0025 . 1 . . . A 2 GLU H . 25555 1 7 . 1 1 2 2 GLU HA H 1 4.244 0.0025 . 1 . . . A 2 GLU HA . 25555 1 8 . 1 1 2 2 GLU HB2 H 1 2.016 0.0025 . 2 . . . A 2 GLU HB2 . 25555 1 9 . 1 1 2 2 GLU HB3 H 1 1.858 0.0025 . 2 . . . A 2 GLU HB3 . 25555 1 10 . 1 1 2 2 GLU HG2 H 1 2.253 0.0025 . 2 . . . A 2 GLU HG2 . 25555 1 11 . 1 1 2 2 GLU HG3 H 1 2.253 0.0025 . 2 . . . A 2 GLU HG3 . 25555 1 12 . 1 1 3 3 ASP H H 1 8.117 0.0025 . 1 . . . A 3 ASP H . 25555 1 13 . 1 1 3 3 ASP HA H 1 4.572 0.0025 . 1 . . . A 3 ASP HA . 25555 1 14 . 1 1 3 3 ASP HB2 H 1 2.850 0.0025 . 2 . . . A 3 ASP HB2 . 25555 1 15 . 1 1 3 3 ASP HB3 H 1 2.692 0.0025 . 2 . . . A 3 ASP HB3 . 25555 1 16 . 1 1 4 4 LEU H H 1 7.909 0.0025 . 1 . . . A 4 LEU H . 25555 1 17 . 1 1 4 4 LEU HA H 1 4.536 0.0025 . 1 . . . A 4 LEU HA . 25555 1 18 . 1 1 4 4 LEU HB2 H 1 1.654 0.0025 . 2 . . . A 4 LEU HB2 . 25555 1 19 . 1 1 4 4 LEU HB3 H 1 1.540 0.0025 . 2 . . . A 4 LEU HB3 . 25555 1 20 . 1 1 4 4 LEU HG H 1 1.757 0.0025 . 1 . . . A 4 LEU HG . 25555 1 21 . 1 1 4 4 LEU HD11 H 1 0.960 0.0025 . 2 . . . A 4 LEU MD1 . 25555 1 22 . 1 1 4 4 LEU HD12 H 1 0.960 0.0025 . 2 . . . A 4 LEU MD1 . 25555 1 23 . 1 1 4 4 LEU HD13 H 1 0.960 0.0025 . 2 . . . A 4 LEU MD1 . 25555 1 24 . 1 1 4 4 LEU HD21 H 1 0.926 0.0025 . 2 . . . A 4 LEU MD2 . 25555 1 25 . 1 1 4 4 LEU HD22 H 1 0.926 0.0025 . 2 . . . A 4 LEU MD2 . 25555 1 26 . 1 1 4 4 LEU HD23 H 1 0.926 0.0025 . 2 . . . A 4 LEU MD2 . 25555 1 27 . 1 1 5 5 PRO HA H 1 4.366 0.0025 . 1 . . . A 5 PRO HA . 25555 1 28 . 1 1 5 5 PRO HB2 H 1 2.162 0.0025 . 2 . . . A 5 PRO HB2 . 25555 1 29 . 1 1 5 5 PRO HB3 H 1 1.527 0.0025 . 2 . . . A 5 PRO HB3 . 25555 1 30 . 1 1 5 5 PRO HG2 H 1 1.884 0.0025 . 2 . . . A 5 PRO HG2 . 25555 1 31 . 1 1 5 5 PRO HG3 H 1 1.761 0.0025 . 2 . . . A 5 PRO HG3 . 25555 1 32 . 1 1 5 5 PRO HD2 H 1 3.772 0.0025 . 2 . . . A 5 PRO HD2 . 25555 1 33 . 1 1 5 5 PRO HD3 H 1 3.451 0.0025 . 2 . . . A 5 PRO HD3 . 25555 1 34 . 1 1 6 6 ASN H H 1 8.297 0.0025 . 1 . . . A 6 ASN H . 25555 1 35 . 1 1 6 6 ASN HA H 1 4.603 0.0025 . 1 . . . A 6 ASN HA . 25555 1 36 . 1 1 6 6 ASN HB2 H 1 2.718 0.0025 . 2 . . . A 6 ASN HB2 . 25555 1 37 . 1 1 6 6 ASN HB3 H 1 2.718 0.0025 . 2 . . . A 6 ASN HB3 . 25555 1 38 . 1 1 6 6 ASN HD21 H 1 7.636 0.0025 . 2 . . . A 6 ASN HD21 . 25555 1 39 . 1 1 6 6 ASN HD22 H 1 6.825 0.0025 . 2 . . . A 6 ASN HD22 . 25555 1 40 . 1 1 7 7 PHE H H 1 8.387 0.0025 . 1 . . . A 7 PHE H . 25555 1 41 . 1 1 7 7 PHE HA H 1 4.402 0.0025 . 1 . . . A 7 PHE HA . 25555 1 42 . 1 1 7 7 PHE HB2 H 1 3.182 0.0025 . 2 . . . A 7 PHE HB2 . 25555 1 43 . 1 1 7 7 PHE HB3 H 1 3.047 0.0025 . 2 . . . A 7 PHE HB3 . 25555 1 44 . 1 1 7 7 PHE HD1 H 1 7.337 0.0025 . 3 . . . A 7 PHE HD1 . 25555 1 45 . 1 1 7 7 PHE HD2 H 1 7.337 0.0025 . 3 . . . A 7 PHE HD2 . 25555 1 46 . 1 1 8 8 GLY H H 1 8.449 0.0025 . 1 . . . A 8 GLY H . 25555 1 47 . 1 1 8 8 GLY HA2 H 1 3.860 0.0025 . 2 . . . A 8 GLY HA2 . 25555 1 48 . 1 1 8 8 GLY HA3 H 1 3.860 0.0025 . 2 . . . A 8 GLY HA3 . 25555 1 49 . 1 1 9 9 HIS H H 1 8.221 0.0025 . 1 . . . A 9 HIS H . 25555 1 50 . 1 1 9 9 HIS HA H 1 4.673 0.0025 . 1 . . . A 9 HIS HA . 25555 1 51 . 1 1 9 9 HIS HB2 H 1 3.327 0.0025 . 2 . . . A 9 HIS HB2 . 25555 1 52 . 1 1 9 9 HIS HB3 H 1 3.197 0.0025 . 2 . . . A 9 HIS HB3 . 25555 1 53 . 1 1 9 9 HIS HD2 H 1 7.241 0.0025 . 1 . . . A 9 HIS HD2 . 25555 1 54 . 1 1 9 9 HIS HE1 H 1 8.562 0.0025 . 1 . . . A 9 HIS HE1 . 25555 1 55 . 1 1 10 10 ILE H H 1 7.866 0.0025 . 1 . . . A 10 ILE H . 25555 1 56 . 1 1 10 10 ILE HA H 1 3.998 0.0025 . 1 . . . A 10 ILE HA . 25555 1 57 . 1 1 10 10 ILE HB H 1 1.927 0.0025 . 1 . . . A 10 ILE HB . 25555 1 58 . 1 1 10 10 ILE HG12 H 1 1.551 0.0025 . 2 . . . A 10 ILE HG12 . 25555 1 59 . 1 1 10 10 ILE HG13 H 1 1.169 0.0025 . 2 . . . A 10 ILE HG13 . 25555 1 60 . 1 1 10 10 ILE HG21 H 1 0.885 0.0025 . 1 . . . A 10 ILE MG . 25555 1 61 . 1 1 10 10 ILE HG22 H 1 0.885 0.0025 . 1 . . . A 10 ILE MG . 25555 1 62 . 1 1 10 10 ILE HG23 H 1 0.885 0.0025 . 1 . . . A 10 ILE MG . 25555 1 63 . 1 1 10 10 ILE HD11 H 1 0.825 0.0025 . 1 . . . A 10 ILE MD . 25555 1 64 . 1 1 10 10 ILE HD12 H 1 0.825 0.0025 . 1 . . . A 10 ILE MD . 25555 1 65 . 1 1 10 10 ILE HD13 H 1 0.825 0.0025 . 1 . . . A 10 ILE MD . 25555 1 66 . 1 1 11 11 GLN H H 1 8.459 0.0025 . 1 . . . A 11 GLN H . 25555 1 67 . 1 1 11 11 GLN HA H 1 4.216 0.0025 . 1 . . . A 11 GLN HA . 25555 1 68 . 1 1 11 11 GLN HB2 H 1 2.075 0.0025 . 2 . . . A 11 GLN HB2 . 25555 1 69 . 1 1 11 11 GLN HB3 H 1 1.981 0.0025 . 2 . . . A 11 GLN HB3 . 25555 1 70 . 1 1 11 11 GLN HG2 H 1 2.266 0.0025 . 2 . . . A 11 GLN HG2 . 25555 1 71 . 1 1 11 11 GLN HG3 H 1 2.266 0.0025 . 2 . . . A 11 GLN HG3 . 25555 1 72 . 1 1 11 11 GLN HE21 H 1 7.279 0.0025 . 2 . . . A 11 GLN HE21 . 25555 1 73 . 1 1 11 11 GLN HE22 H 1 6.776 0.0025 . 2 . . . A 11 GLN HE22 . 25555 1 74 . 1 1 12 12 VAL H H 1 7.850 0.0025 . 1 . . . A 12 VAL H . 25555 1 75 . 1 1 12 12 VAL HA H 1 4.019 0.0025 . 1 . . . A 12 VAL HA . 25555 1 76 . 1 1 12 12 VAL HB H 1 2.083 0.0025 . 1 . . . A 12 VAL HB . 25555 1 77 . 1 1 12 12 VAL HG11 H 1 0.956 0.0025 . 2 . . . A 12 VAL MG1 . 25555 1 78 . 1 1 12 12 VAL HG12 H 1 0.956 0.0025 . 2 . . . A 12 VAL MG1 . 25555 1 79 . 1 1 12 12 VAL HG13 H 1 0.956 0.0025 . 2 . . . A 12 VAL MG1 . 25555 1 80 . 1 1 12 12 VAL HG21 H 1 0.921 0.0025 . 2 . . . A 12 VAL MG2 . 25555 1 81 . 1 1 12 12 VAL HG22 H 1 0.921 0.0025 . 2 . . . A 12 VAL MG2 . 25555 1 82 . 1 1 12 12 VAL HG23 H 1 0.921 0.0025 . 2 . . . A 12 VAL MG2 . 25555 1 83 . 1 1 13 13 LYS H H 1 8.056 0.0025 . 1 . . . A 13 LYS H . 25555 1 84 . 1 1 13 13 LYS HA H 1 4.283 0.0025 . 1 . . . A 13 LYS HA . 25555 1 85 . 1 1 13 13 LYS HB2 H 1 1.796 0.0025 . 2 . . . A 13 LYS HB2 . 25555 1 86 . 1 1 13 13 LYS HB3 H 1 1.796 0.0025 . 2 . . . A 13 LYS HB3 . 25555 1 87 . 1 1 13 13 LYS HG2 H 1 1.407 0.0025 . 2 . . . A 13 LYS HG2 . 25555 1 88 . 1 1 13 13 LYS HG3 H 1 1.407 0.0025 . 2 . . . A 13 LYS HG3 . 25555 1 89 . 1 1 13 13 LYS HD2 H 1 1.653 0.0025 . 2 . . . A 13 LYS HD2 . 25555 1 90 . 1 1 13 13 LYS HD3 H 1 1.653 0.0025 . 2 . . . A 13 LYS HD3 . 25555 1 91 . 1 1 13 13 LYS HE2 H 1 2.938 0.0025 . 2 . . . A 13 LYS HE2 . 25555 1 92 . 1 1 13 13 LYS HE3 H 1 2.938 0.0025 . 2 . . . A 13 LYS HE3 . 25555 1 93 . 1 1 14 14 VAL H H 1 7.821 0.0025 . 1 . . . A 14 VAL H . 25555 1 94 . 1 1 14 14 VAL HA H 1 3.885 0.0025 . 1 . . . A 14 VAL HA . 25555 1 95 . 1 1 14 14 VAL HB H 1 1.912 0.0025 . 1 . . . A 14 VAL HB . 25555 1 96 . 1 1 14 14 VAL HG11 H 1 0.763 0.0025 . 2 . . . A 14 VAL MG1 . 25555 1 97 . 1 1 14 14 VAL HG12 H 1 0.763 0.0025 . 2 . . . A 14 VAL MG1 . 25555 1 98 . 1 1 14 14 VAL HG13 H 1 0.763 0.0025 . 2 . . . A 14 VAL MG1 . 25555 1 99 . 1 1 14 14 VAL HG21 H 1 0.631 0.0025 . 2 . . . A 14 VAL MG2 . 25555 1 100 . 1 1 14 14 VAL HG22 H 1 0.631 0.0025 . 2 . . . A 14 VAL MG2 . 25555 1 101 . 1 1 14 14 VAL HG23 H 1 0.631 0.0025 . 2 . . . A 14 VAL MG2 . 25555 1 102 . 1 1 15 15 PHE H H 1 7.973 0.0025 . 1 . . . A 15 PHE H . 25555 1 103 . 1 1 15 15 PHE HA H 1 4.606 0.0025 . 1 . . . A 15 PHE HA . 25555 1 104 . 1 1 15 15 PHE HB2 H 1 3.203 0.0025 . 2 . . . A 15 PHE HB2 . 25555 1 105 . 1 1 15 15 PHE HB3 H 1 2.992 0.0025 . 2 . . . A 15 PHE HB3 . 25555 1 106 . 1 1 15 15 PHE HD1 H 1 7.290 0.0025 . 3 . . . A 15 PHE HD1 . 25555 1 107 . 1 1 15 15 PHE HD2 H 1 7.290 0.0025 . 3 . . . A 15 PHE HD2 . 25555 1 108 . 1 1 15 15 PHE HE1 H 1 7.217 0.0025 . 3 . . . A 15 PHE HE1 . 25555 1 109 . 1 1 15 15 PHE HE2 H 1 7.217 0.0025 . 3 . . . A 15 PHE HE2 . 25555 1 110 . 1 1 15 15 PHE HZ H 1 7.132 0.0025 . 1 . . . A 15 PHE HZ . 25555 1 111 . 1 1 16 16 ASN H H 1 8.253 0.0025 . 1 . . . A 16 ASN H . 25555 1 112 . 1 1 16 16 ASN HA H 1 4.676 0.0025 . 1 . . . A 16 ASN HA . 25555 1 113 . 1 1 16 16 ASN HB2 H 1 2.769 0.0025 . 2 . . . A 16 ASN HB2 . 25555 1 114 . 1 1 16 16 ASN HB3 H 1 2.769 0.0025 . 2 . . . A 16 ASN HB3 . 25555 1 115 . 1 1 16 16 ASN HD21 H 1 7.543 0.0025 . 2 . . . A 16 ASN HD21 . 25555 1 116 . 1 1 16 16 ASN HD22 H 1 6.829 0.0025 . 2 . . . A 16 ASN HD22 . 25555 1 117 . 1 1 17 17 HIS H H 1 8.335 0.0025 . 1 . . . A 17 HIS H . 25555 1 118 . 1 1 17 17 HIS HA H 1 4.636 0.0025 . 1 . . . A 17 HIS HA . 25555 1 119 . 1 1 17 17 HIS HB2 H 1 3.330 0.0025 . 2 . . . A 17 HIS HB2 . 25555 1 120 . 1 1 17 17 HIS HB3 H 1 3.191 0.0025 . 2 . . . A 17 HIS HB3 . 25555 1 121 . 1 1 17 17 HIS HD2 H 1 7.316 0.0025 . 1 . . . A 17 HIS HD2 . 25555 1 122 . 1 1 17 17 HIS HE1 H 1 8.616 0.0025 . 1 . . . A 17 HIS HE1 . 25555 1 123 . 1 1 18 18 GLY H H 1 8.395 0.0025 . 1 . . . A 18 GLY H . 25555 1 124 . 1 1 18 18 GLY HA2 H 1 3.892 0.0025 . 2 . . . A 18 GLY HA2 . 25555 1 125 . 1 1 18 18 GLY HA3 H 1 3.892 0.0025 . 2 . . . A 18 GLY HA3 . 25555 1 126 . 1 1 19 19 GLU H H 1 8.115 0.0025 . 1 . . . A 19 GLU H . 25555 1 127 . 1 1 19 19 GLU HA H 1 4.265 0.0025 . 1 . . . A 19 GLU HA . 25555 1 128 . 1 1 19 19 GLU HB2 H 1 1.908 0.0025 . 2 . . . A 19 GLU HB2 . 25555 1 129 . 1 1 19 19 GLU HB3 H 1 1.908 0.0025 . 2 . . . A 19 GLU HB3 . 25555 1 130 . 1 1 19 19 GLU HG2 H 1 2.284 0.0025 . 2 . . . A 19 GLU HG2 . 25555 1 131 . 1 1 19 19 GLU HG3 H 1 2.284 0.0025 . 2 . . . A 19 GLU HG3 . 25555 1 132 . 1 1 20 20 HIS H H 1 8.463 0.0025 . 1 . . . A 20 HIS H . 25555 1 133 . 1 1 20 20 HIS HA H 1 4.728 0.0025 . 1 . . . A 20 HIS HA . 25555 1 134 . 1 1 20 20 HIS HB2 H 1 3.253 0.0025 . 2 . . . A 20 HIS HB2 . 25555 1 135 . 1 1 20 20 HIS HB3 H 1 3.105 0.0025 . 2 . . . A 20 HIS HB3 . 25555 1 136 . 1 1 20 20 HIS HD2 H 1 7.265 0.0025 . 1 . . . A 20 HIS HD2 . 25555 1 137 . 1 1 20 20 HIS HE1 H 1 8.582 0.0025 . 1 . . . A 20 HIS HE1 . 25555 1 138 . 1 1 21 21 ILE H H 1 8.122 0.0025 . 1 . . . A 21 ILE H . 25555 1 139 . 1 1 21 21 ILE HA H 1 4.090 0.0025 . 1 . . . A 21 ILE HA . 25555 1 140 . 1 1 21 21 ILE HB H 1 1.772 0.0025 . 1 . . . A 21 ILE HB . 25555 1 141 . 1 1 21 21 ILE HG12 H 1 1.361 0.0025 . 2 . . . A 21 ILE HG12 . 25555 1 142 . 1 1 21 21 ILE HG13 H 1 1.109 0.0025 . 2 . . . A 21 ILE HG13 . 25555 1 143 . 1 1 21 21 ILE HG21 H 1 0.754 0.0025 . 1 . . . A 21 ILE MG . 25555 1 144 . 1 1 21 21 ILE HG22 H 1 0.754 0.0025 . 1 . . . A 21 ILE MG . 25555 1 145 . 1 1 21 21 ILE HG23 H 1 0.754 0.0025 . 1 . . . A 21 ILE MG . 25555 1 146 . 1 1 21 21 ILE HD11 H 1 0.780 0.0025 . 1 . . . A 21 ILE MD . 25555 1 147 . 1 1 21 21 ILE HD12 H 1 0.780 0.0025 . 1 . . . A 21 ILE MD . 25555 1 148 . 1 1 21 21 ILE HD13 H 1 0.780 0.0025 . 1 . . . A 21 ILE MD . 25555 1 149 . 1 1 22 22 HIS H H 1 8.391 0.0025 . 1 . . . A 22 HIS H . 25555 1 150 . 1 1 22 22 HIS HA H 1 4.688 0.0025 . 1 . . . A 22 HIS HA . 25555 1 151 . 1 1 22 22 HIS HB2 H 1 3.196 0.0025 . 2 . . . A 22 HIS HB2 . 25555 1 152 . 1 1 22 22 HIS HB3 H 1 3.196 0.0025 . 2 . . . A 22 HIS HB3 . 25555 1 153 . 1 1 22 22 HIS HD2 H 1 7.288 0.0025 . 1 . . . A 22 HIS HD2 . 25555 1 154 . 1 1 22 22 HIS HE1 H 1 8.566 0.0025 . 1 . . . A 22 HIS HE1 . 25555 1 155 . 1 1 23 23 HIS H H 1 8.268 0.0025 . 1 . . . A 23 HIS H . 25555 1 156 . 1 1 23 23 HIS HA H 1 4.449 0.0025 . 1 . . . A 23 HIS HA . 25555 1 157 . 1 1 23 23 HIS HB2 H 1 3.219 0.0025 . 2 . . . A 23 HIS HB2 . 25555 1 158 . 1 1 23 23 HIS HB3 H 1 3.076 0.0025 . 2 . . . A 23 HIS HB3 . 25555 1 159 . 1 1 23 23 HIS HD2 H 1 7.241 0.0025 . 1 . . . A 23 HIS HD2 . 25555 1 160 . 1 1 23 23 HIS HE1 H 1 8.604 0.0025 . 1 . . . A 23 HIS HE1 . 25555 1 stop_ save_