################################### # 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 20055 _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_H2O _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-13C HSQC' . . . 20055 1 2 '2D 1H-1H TOCSY' . . . 20055 1 3 '2D 1H-1H NOESY' . . . 20055 1 4 '2D 1H-13C HSQC' . . . 20055 1 5 '2D 1H-1H NOESY' . . . 20055 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 ACE H1 H 1 2.123 0.001 . 1 . . . . 1 AYA HM1 . 20055 1 2 . 1 1 1 1 ACE H2 H 1 2.123 0.001 . 1 . . . . 1 AYA HM2 . 20055 1 3 . 1 1 1 1 ACE H3 H 1 2.123 0.001 . 1 . . . . 1 AYA HM3 . 20055 1 4 . 1 1 2 2 ALA H H 1 8.585 0.001 . 1 . . . . 1 AYA H . 20055 1 5 . 1 1 2 2 ALA HA H 1 4.175 0.001 . 1 . . . . 1 AYA HA . 20055 1 6 . 1 1 2 2 ALA HB1 H 1 1.467 0.001 . 1 . . . . 1 AYA HB1 . 20055 1 7 . 1 1 2 2 ALA HB2 H 1 1.467 0.001 . 1 . . . . 1 AYA HB2 . 20055 1 8 . 1 1 2 2 ALA HB3 H 1 1.467 0.001 . 1 . . . . 1 AYA HB3 . 20055 1 9 . 1 1 2 2 ALA CB C 13 18.74 0.01 . 1 . . . . 1 AYA CB . 20055 1 10 . 1 1 3 3 LYS H H 1 8.564 0.001 . 1 . . . . 2 LYS H . 20055 1 11 . 1 1 3 3 LYS HA H 1 4.225 0.001 . 1 . . . . 2 LYS HA . 20055 1 12 . 1 1 3 3 LYS HB2 H 1 1.820 0.001 . 2 . . . . 2 LYS HB2 . 20055 1 13 . 1 1 3 3 LYS HB3 H 1 1.820 0.001 . 2 . . . . 2 LYS HB3 . 20055 1 14 . 1 1 3 3 LYS HD2 H 1 1.697 0.001 . 2 . . . . 2 LYS HD2 . 20055 1 15 . 1 1 3 3 LYS HD3 H 1 1.697 0.001 . 2 . . . . 2 LYS HD3 . 20055 1 16 . 1 1 3 3 LYS HE2 H 1 2.985 0.001 . 2 . . . . 2 LYS HE2 . 20055 1 17 . 1 1 3 3 LYS HE3 H 1 2.985 0.001 . 2 . . . . 2 LYS HE3 . 20055 1 18 . 1 1 3 3 LYS HG2 H 1 1.520 0.001 . 2 . . . . 2 LYS HG2 . 20055 1 19 . 1 1 3 3 LYS HG3 H 1 1.520 0.001 . 2 . . . . 2 LYS HG3 . 20055 1 20 . 1 1 3 3 LYS CB C 13 32.61 0.01 . 1 . . . . 2 LYS CB . 20055 1 21 . 1 1 4 4 ALA H H 1 8.334 0.001 . 1 . . . . 3 ALA H . 20055 1 22 . 1 1 4 4 ALA HA H 1 4.335 0.001 . 1 . . . . 3 ALA HA . 20055 1 23 . 1 1 4 4 ALA HB1 H 1 1.554 0.001 . 1 . . . . 3 ALA HB1 . 20055 1 24 . 1 1 4 4 ALA HB2 H 1 1.554 0.001 . 1 . . . . 3 ALA HB2 . 20055 1 25 . 1 1 4 4 ALA HB3 H 1 1.554 0.001 . 1 . . . . 3 ALA HB3 . 20055 1 26 . 1 1 4 4 ALA CB C 13 18.03 0.01 . 1 . . . . 3 ALA CB . 20055 1 27 . 1 1 5 5 ALA H H 1 8.513 0.001 . 1 . . . . 4 ALA H . 20055 1 28 . 1 1 5 5 ALA HA H 1 3.875 0.001 . 1 . . . . 4 ALA HA . 20055 1 29 . 1 1 5 5 ALA HB1 H 1 1.382 0.001 . 1 . . . . 4 ALA HB1 . 20055 1 30 . 1 1 5 5 ALA HB2 H 1 1.382 0.001 . 1 . . . . 4 ALA HB2 . 20055 1 31 . 1 1 5 5 ALA HB3 H 1 1.382 0.001 . 1 . . . . 4 ALA HB3 . 20055 1 32 . 1 1 5 5 ALA CB C 13 17.38 0.01 . 1 . . . . 4 ALA CB . 20055 1 33 . 1 1 6 6 ALA H H 1 8.347 0.001 . 1 . . . . 5 ALA H . 20055 1 34 . 1 1 6 6 ALA HA H 1 3.918 0.001 . 1 . . . . 5 ALA HA . 20055 1 35 . 1 1 6 6 ALA HB1 H 1 1.482 0.001 . 1 . . . . 5 ALA HB1 . 20055 1 36 . 1 1 6 6 ALA HB2 H 1 1.482 0.001 . 1 . . . . 5 ALA HB2 . 20055 1 37 . 1 1 6 6 ALA HB3 H 1 1.482 0.001 . 1 . . . . 5 ALA HB3 . 20055 1 38 . 1 1 6 6 ALA CB C 13 17.72 0.01 . 1 . . . . 5 ALA CB . 20055 1 39 . 1 1 7 7 ALA H H 1 7.836 0.001 . 1 . . . . 6 ALA H . 20055 1 40 . 1 1 7 7 ALA HA H 1 4.170 0.001 . 1 . . . . 6 ALA HA . 20055 1 41 . 1 1 7 7 ALA HB1 H 1 1.516 0.001 . 1 . . . . 6 ALA HB1 . 20055 1 42 . 1 1 7 7 ALA HB2 H 1 1.516 0.001 . 1 . . . . 6 ALA HB2 . 20055 1 43 . 1 1 7 7 ALA HB3 H 1 1.516 0.001 . 1 . . . . 6 ALA HB3 . 20055 1 44 . 1 1 8 8 ALA H H 1 8.117 0.001 . 1 . . . . 7 ALA H . 20055 1 45 . 1 1 8 8 ALA HA H 1 4.188 0.001 . 1 . . . . 7 ALA HA . 20055 1 46 . 1 1 8 8 ALA HB1 H 1 1.303 0.001 . 1 . . . . 7 ALA HB1 . 20055 1 47 . 1 1 8 8 ALA HB2 H 1 1.303 0.001 . 1 . . . . 7 ALA HB2 . 20055 1 48 . 1 1 8 8 ALA HB3 H 1 1.303 0.001 . 1 . . . . 7 ALA HB3 . 20055 1 49 . 1 1 8 8 ALA CB C 13 17.78 0.01 . 1 . . . . 7 ALA CB . 20055 1 50 . 1 1 9 9 ILE H H 1 8.354 0.001 . 1 . . . . 8 ILE H . 20055 1 51 . 1 1 9 9 ILE HA H 1 3.672 0.001 . 1 . . . . 8 ILE HA . 20055 1 52 . 1 1 9 9 ILE HB H 1 1.841 0.001 . 1 . . . . 8 ILE HB . 20055 1 53 . 1 1 9 9 ILE HD11 H 1 0.506 0.001 . 1 . . . . 8 ILE HD11 . 20055 1 54 . 1 1 9 9 ILE HD12 H 1 0.506 0.001 . 1 . . . . 8 ILE HD12 . 20055 1 55 . 1 1 9 9 ILE HD13 H 1 0.506 0.001 . 1 . . . . 8 ILE HD13 . 20055 1 56 . 1 1 9 9 ILE HG12 H 1 1.259 0.001 . 2 . . . . 8 ILE HG12 . 20055 1 57 . 1 1 9 9 ILE HG13 H 1 0.992 0.001 . 2 . . . . 8 ILE HG13 . 20055 1 58 . 1 1 9 9 ILE HG21 H 1 0.750 0.001 . 1 . . . . 8 ILE HG21 . 20055 1 59 . 1 1 9 9 ILE HG22 H 1 0.750 0.001 . 1 . . . . 8 ILE HG22 . 20055 1 60 . 1 1 9 9 ILE HG23 H 1 0.750 0.001 . 1 . . . . 8 ILE HG23 . 20055 1 61 . 1 1 9 9 ILE CD1 C 13 12.68 0.01 . 1 . . . . 8 ILE CD1 . 20055 1 62 . 1 1 9 9 ILE CG2 C 13 18.20 0.01 . 1 . . . . 8 ILE CG2 . 20055 1 63 . 1 1 10 10 LYS H H 1 7.645 0.001 . 1 . . . . 9 LYS H . 20055 1 64 . 1 1 10 10 LYS HA H 1 4.025 0.001 . 1 . . . . 9 LYS HA . 20055 1 65 . 1 1 10 10 LYS HB2 H 1 1.934 0.001 . 1 . . . . 9 LYS HB2 . 20055 1 66 . 1 1 10 10 LYS HB3 H 1 1.619 0.001 . 2 . . . . 9 LYS HB3 . 20055 1 67 . 1 1 10 10 LYS HD2 H 1 1.699 0.001 . 2 . . . . 9 LYS HD2 . 20055 1 68 . 1 1 10 10 LYS HD3 H 1 1.699 0.001 . 2 . . . . 9 LYS HD3 . 20055 1 69 . 1 1 10 10 LYS HE2 H 1 3.003 0.001 . 2 . . . . 9 LYS HE2 . 20055 1 70 . 1 1 10 10 LYS HE3 H 1 3.003 0.001 . 2 . . . . 9 LYS HE3 . 20055 1 71 . 1 1 10 10 LYS HG2 H 1 1.450 0.01 . 2 . . . . 9 LYS HG2 . 20055 1 72 . 1 1 10 10 LYS HG3 H 1 1.450 0.01 . 2 . . . . 9 LYS HG3 . 20055 1 73 . 1 1 10 10 LYS CB C 13 32.42 0.01 . 1 . . . . 9 LYS CB . 20055 1 74 . 1 1 11 11 ALA H H 1 7.857 0.001 . 1 . . . . 10 ALA H . 20055 1 75 . 1 1 11 11 ALA HA H 1 4.229 0.001 . 1 . . . . 10 ALA HA . 20055 1 76 . 1 1 11 11 ALA HB1 H 1 1.581 0.001 . 1 . . . . 10 ALA HB1 . 20055 1 77 . 1 1 11 11 ALA HB2 H 1 1.581 0.001 . 1 . . . . 10 ALA HB2 . 20055 1 78 . 1 1 11 11 ALA HB3 H 1 1.581 0.001 . 1 . . . . 10 ALA HB3 . 20055 1 79 . 1 1 11 11 ALA CB C 13 18.09 0.01 . 1 . . . . 10 ALA CB . 20055 1 80 . 1 1 12 12 ILE H H 1 8.580 0.001 . 1 . . . . 11 ILE H . 20055 1 81 . 1 1 12 12 ILE HA H 1 3.553 0.001 . 1 . . . . 11 ILE HA . 20055 1 82 . 1 1 12 12 ILE HB H 1 2.204 0.001 . 1 . . . . 11 ILE HB . 20055 1 83 . 1 1 12 12 ILE HD11 H 1 0.711 0.001 . 1 . . . . 11 ILE HD11 . 20055 1 84 . 1 1 12 12 ILE HD12 H 1 0.711 0.001 . 1 . . . . 11 ILE HD12 . 20055 1 85 . 1 1 12 12 ILE HD13 H 1 0.711 0.001 . 1 . . . . 11 ILE HD13 . 20055 1 86 . 1 1 12 12 ILE HG12 H 1 1.880 0.001 . 2 . . . . 11 ILE HG12 . 20055 1 87 . 1 1 12 12 ILE HG13 H 1 0.911 0.001 . 2 . . . . 11 ILE HG13 . 20055 1 88 . 1 1 12 12 ILE HG21 H 1 0.791 0.001 . 1 . . . . 11 ILE HG21 . 20055 1 89 . 1 1 12 12 ILE HG22 H 1 0.791 0.001 . 1 . . . . 11 ILE HG22 . 20055 1 90 . 1 1 12 12 ILE HG23 H 1 0.791 0.001 . 1 . . . . 11 ILE HG23 . 20055 1 91 . 1 1 12 12 ILE CA C 13 65.64 0.01 . 1 . . . . 11 ILE CA . 20055 1 92 . 1 1 12 12 ILE CD1 C 13 13.89 0.01 . 1 . . . . 11 ILE CD1 . 20055 1 93 . 1 1 12 12 ILE CG2 C 13 16.87 0.01 . 1 . . . . 11 ILE CG2 . 20055 1 94 . 1 1 13 13 ALA H H 1 9.064 0.001 . 1 . . . . 12 ALA H . 20055 1 95 . 1 1 13 13 ALA HA H 1 3.857 0.001 . 1 . . . . 12 ALA HA . 20055 1 96 . 1 1 13 13 ALA HB1 H 1 1.510 0.001 . 1 . . . . 12 ALA HB1 . 20055 1 97 . 1 1 13 13 ALA HB2 H 1 1.510 0.001 . 1 . . . . 12 ALA HB2 . 20055 1 98 . 1 1 13 13 ALA HB3 H 1 1.510 0.001 . 1 . . . . 12 ALA HB3 . 20055 1 99 . 1 1 13 13 ALA CB C 13 17.90 0.01 . 1 . . . . 12 ALA CB . 20055 1 100 . 1 1 14 14 ALA H H 1 7.818 0.001 . 1 . . . . 13 ALA H . 20055 1 101 . 1 1 14 14 ALA HA H 1 4.233 0.001 . 1 . . . . 13 ALA HA . 20055 1 102 . 1 1 14 14 ALA HB1 H 1 1.557 0.001 . 1 . . . . 13 ALA HB1 . 20055 1 103 . 1 1 14 14 ALA HB2 H 1 1.557 0.001 . 1 . . . . 13 ALA HB2 . 20055 1 104 . 1 1 14 14 ALA HB3 H 1 1.557 0.001 . 1 . . . . 13 ALA HB3 . 20055 1 105 . 1 1 14 14 ALA CB C 13 17.59 0.01 . 1 . . . . 13 ALA CB . 20055 1 106 . 1 1 15 15 ILE H H 1 7.476 0.001 . 1 . . . . 14 ILE H . 20055 1 107 . 1 1 15 15 ILE HA H 1 3.783 0.001 . 1 . . . . 14 ILE HA . 20055 1 108 . 1 1 15 15 ILE HB H 1 2.062 0.001 . 1 . . . . 14 ILE HB . 20055 1 109 . 1 1 15 15 ILE HD11 H 1 0.802 0.001 . 1 . . . . 14 ILE HD11 . 20055 1 110 . 1 1 15 15 ILE HD12 H 1 0.802 0.001 . 1 . . . . 14 ILE HD12 . 20055 1 111 . 1 1 15 15 ILE HD13 H 1 0.802 0.001 . 1 . . . . 14 ILE HD13 . 20055 1 112 . 1 1 15 15 ILE HG12 H 1 1.753 0.001 . 2 . . . . 14 ILE HG12 . 20055 1 113 . 1 1 15 15 ILE HG13 H 1 1.202 0.001 . 2 . . . . 14 ILE HG13 . 20055 1 114 . 1 1 15 15 ILE HG21 H 1 0.984 0.001 . 1 . . . . 14 ILE HG21 . 20055 1 115 . 1 1 15 15 ILE HG22 H 1 0.984 0.001 . 1 . . . . 14 ILE HG22 . 20055 1 116 . 1 1 15 15 ILE HG23 H 1 0.984 0.001 . 1 . . . . 14 ILE HG23 . 20055 1 117 . 1 1 15 15 ILE CA C 13 64.55 0.01 . 1 . . . . 14 ILE CA . 20055 1 118 . 1 1 15 15 ILE CD1 C 13 14.50 0.01 . 1 . . . . 14 ILE CD1 . 20055 1 119 . 1 1 15 15 ILE CG2 C 13 16.90 0.01 . 1 . . . . 14 ILE CG2 . 20055 1 120 . 1 1 16 16 ILE H H 1 8.019 0.001 . 1 . . . . 15 ILE H . 20055 1 121 . 1 1 16 16 ILE HA H 1 3.782 0.001 . 1 . . . . 15 ILE HA . 20055 1 122 . 1 1 16 16 ILE HB H 1 2.252 0.001 . 1 . . . . 15 ILE HB . 20055 1 123 . 1 1 16 16 ILE HD11 H 1 0.676 0.001 . 1 . . . . 15 ILE HD11 . 20055 1 124 . 1 1 16 16 ILE HD12 H 1 0.676 0.001 . 1 . . . . 15 ILE HD12 . 20055 1 125 . 1 1 16 16 ILE HD13 H 1 0.676 0.001 . 1 . . . . 15 ILE HD13 . 20055 1 126 . 1 1 16 16 ILE HG12 H 1 1.582 0.001 . 2 . . . . 15 ILE HG12 . 20055 1 127 . 1 1 16 16 ILE HG13 H 1 1.334 0.001 . 2 . . . . 15 ILE HG13 . 20055 1 128 . 1 1 16 16 ILE HG21 H 1 0.932 0.001 . 1 . . . . 15 ILE HG21 . 20055 1 129 . 1 1 16 16 ILE HG22 H 1 0.932 0.001 . 1 . . . . 15 ILE HG22 . 20055 1 130 . 1 1 16 16 ILE HG23 H 1 0.932 0.001 . 1 . . . . 15 ILE HG23 . 20055 1 131 . 1 1 16 16 ILE CD1 C 13 10.55 0.01 . 1 . . . . 15 ILE CD1 . 20055 1 132 . 1 1 16 16 ILE CG2 C 13 17.28 0.01 . 1 . . . . 15 ILE CG2 . 20055 1 133 . 1 1 17 17 LYS H H 1 8.421 0.001 . 1 . . . . 16 LYS H . 20055 1 134 . 1 1 17 17 LYS HA H 1 4.145 0.001 . 1 . . . . 16 LYS HA . 20055 1 135 . 1 1 17 17 LYS HB2 H 1 1.890 0.001 . 2 . . . . 16 LYS HB2 . 20055 1 136 . 1 1 17 17 LYS HB3 H 1 1.966 0.001 . 2 . . . . 16 LYS HB3 . 20055 1 137 . 1 1 17 17 LYS HD2 H 1 1.693 0.001 . 2 . . . . 16 LYS HD2 . 20055 1 138 . 1 1 17 17 LYS HD3 H 1 1.693 0.001 . 2 . . . . 16 LYS HD3 . 20055 1 139 . 1 1 17 17 LYS HE2 H 1 2.974 0.001 . 2 . . . . 16 LYS HE2 . 20055 1 140 . 1 1 17 17 LYS HE3 H 1 2.974 0.001 . 2 . . . . 16 LYS HE3 . 20055 1 141 . 1 1 17 17 LYS CB C 13 32.10 0.01 . 1 . . . . 16 LYS CB . 20055 1 142 . 1 1 18 18 ALA H H 1 8.318 0.001 . 1 . . . . 17 ALA H . 20055 1 143 . 1 1 18 18 ALA HA H 1 4.169 0.001 . 1 . . . . 17 ALA HA . 20055 1 144 . 1 1 18 18 ALA HB1 H 1 1.514 0.001 . 1 . . . . 17 ALA HB1 . 20055 1 145 . 1 1 18 18 ALA HB2 H 1 1.514 0.001 . 1 . . . . 17 ALA HB2 . 20055 1 146 . 1 1 18 18 ALA HB3 H 1 1.514 0.001 . 1 . . . . 17 ALA HB3 . 20055 1 147 . 1 1 18 18 ALA CB C 13 17.90 0.01 . 1 . . . . 17 ALA CB . 20055 1 148 . 1 1 19 19 GLY H H 1 7.579 0.001 . 1 . . . . 18 GLY H . 20055 1 149 . 1 1 19 19 GLY HA2 H 1 4.175 0.001 . 2 . . . . 18 GLY HA2 . 20055 1 150 . 1 1 19 19 GLY HA3 H 1 3.547 0.001 . 2 . . . . 18 GLY HA3 . 20055 1 151 . 1 1 20 20 GLY H H 1 7.741 0.001 . 1 . . . . 19 GLY H . 20055 1 152 . 1 1 20 20 GLY HA2 H 1 3.825 0.001 . 2 . . . . 19 GLY HA2 . 20055 1 153 . 1 1 20 20 GLY HA3 H 1 3.873 0.001 . 2 . . . . 19 GLY HA3 . 20055 1 154 . 1 1 21 21 HIS H H 1 7.799 0.001 . 1 . . . . 20 HIA H . 20055 1 155 . 1 1 21 21 HIS HA H 1 4.454 0.001 . 1 . . . . 20 HIA HA . 20055 1 156 . 1 1 21 21 HIS HB2 H 1 3.065 0.001 . 2 . . . . 20 HIA HB2 . 20055 1 157 . 1 1 21 21 HIS HB3 H 1 2.957 0.001 . 2 . . . . 20 HIA HB3 . 20055 1 158 . 1 1 21 21 HIS HD2 H 1 7.022 0.001 . 1 . . . . 20 HIA HD2 . 20055 1 159 . 1 1 21 21 HIS HE1 H 1 7.625 0.001 . 1 . . . . 20 HIA HE1 . 20055 1 160 . 1 1 22 22 NH2 HN1 H 1 7.745 0.001 . 1 . . . . 20 HIA HXT1 . 20055 1 161 . 1 1 22 22 NH2 HN2 H 1 7.745 0.001 . 1 . . . . 20 HIA HXT2 . 20055 1 stop_ save_