################################### # 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 15050 _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 4 '2D 1H-1H COSY' . . . 15050 1 5 '2D 1H-1H TOCSY' . . . 15050 1 6 '2D 1H-1H NOESY' . . . 15050 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 4.14 0.01 . 1 . . . . 1 PHE HA . 15050 1 2 . 1 1 1 1 PHE HB2 H 1 3.22 0.01 . 2 . . . . 1 PHE HB2 . 15050 1 3 . 1 1 1 1 PHE HB3 H 1 3.06 0.01 . 2 . . . . 1 PHE HB3 . 15050 1 4 . 1 1 1 1 PHE HD1 H 1 7.30 0.01 . 1 . . . . 1 PHE HD1 . 15050 1 5 . 1 1 1 1 PHE HD2 H 1 7.30 0.01 . 1 . . . . 1 PHE HD2 . 15050 1 6 . 1 1 1 1 PHE HE1 H 1 7.10 0.01 . 3 . . . . 1 PHE HE1 . 15050 1 7 . 1 1 1 1 PHE HE2 H 1 7.30 0.01 . 3 . . . . 1 PHE HE2 . 15050 1 8 . 1 1 1 1 PHE HZ H 1 7.10 0.01 . 1 . . . . 1 PHE HZ . 15050 1 9 . 1 1 2 2 PHE HA H 1 4.31 0.01 . 1 . . . . 2 PHE HA . 15050 1 10 . 1 1 2 2 PHE HB2 H 1 3.09 0.01 . 2 . . . . 2 PHE HB2 . 15050 1 11 . 1 1 2 2 PHE HB3 H 1 2.88 0.01 . 2 . . . . 2 PHE HB3 . 15050 1 12 . 1 1 2 2 PHE HD1 H 1 7.40 0.01 . 1 . . . . 2 PHE HD1 . 15050 1 13 . 1 1 2 2 PHE HD2 H 1 7.40 0.01 . 1 . . . . 2 PHE HD2 . 15050 1 14 . 1 1 2 2 PHE HE1 H 1 7.40 0.01 . 1 . . . . 2 PHE HE1 . 15050 1 15 . 1 1 2 2 PHE HE2 H 1 7.40 0.01 . 1 . . . . 2 PHE HE2 . 15050 1 16 . 1 1 2 2 PHE HZ H 1 7.20 0.01 . 1 . . . . 2 PHE HZ . 15050 1 17 . 1 1 3 3 HIS HA H 1 4.42 0.01 . 1 . . . . 3 HIS HA . 15050 1 18 . 1 1 3 3 HIS HB2 H 1 3.13 0.01 . 1 . . . . 3 HIS HB2 . 15050 1 19 . 1 1 3 3 HIS HB3 H 1 3.13 0.01 . 1 . . . . 3 HIS HB3 . 15050 1 20 . 1 1 4 4 HIS H H 1 8.29 0.01 . 1 . . . . 4 HIS H . 15050 1 21 . 1 1 4 4 HIS HA H 1 4.56 0.01 . 1 . . . . 4 HIS HA . 15050 1 22 . 1 1 4 4 HIS HB2 H 1 3.26 0.01 . 1 . . . . 4 HIS HB2 . 15050 1 23 . 1 1 4 4 HIS HB3 H 1 3.26 0.01 . 1 . . . . 4 HIS HB3 . 15050 1 24 . 1 1 5 5 ILE H H 1 8.10 0.01 . 1 . . . . 5 ILE H . 15050 1 25 . 1 1 5 5 ILE HA H 1 3.91 0.01 . 1 . . . . 5 ILE HA . 15050 1 26 . 1 1 5 5 ILE HB H 1 1.91 0.01 . 1 . . . . 5 ILE HB . 15050 1 27 . 1 1 5 5 ILE HG12 H 1 1.42 0.01 . 2 . . . . 5 ILE HG12 . 15050 1 28 . 1 1 5 5 ILE HG13 H 1 1.10 0.01 . 2 . . . . 5 ILE HG13 . 15050 1 29 . 1 1 5 5 ILE HG21 H 1 0.80 0.01 . 1 . . . . 5 ILE HG2 . 15050 1 30 . 1 1 5 5 ILE HG22 H 1 0.80 0.01 . 1 . . . . 5 ILE HG2 . 15050 1 31 . 1 1 5 5 ILE HG23 H 1 0.80 0.01 . 1 . . . . 5 ILE HG2 . 15050 1 32 . 1 1 5 5 ILE HD11 H 1 0.80 0.01 . 1 . . . . 5 ILE HD1 . 15050 1 33 . 1 1 5 5 ILE HD12 H 1 0.80 0.01 . 1 . . . . 5 ILE HD1 . 15050 1 34 . 1 1 5 5 ILE HD13 H 1 0.80 0.01 . 1 . . . . 5 ILE HD1 . 15050 1 35 . 1 1 6 6 PHE H H 1 8.47 0.01 . 1 . . . . 6 PHE H . 15050 1 36 . 1 1 6 6 PHE HA H 1 4.33 0.01 . 1 . . . . 6 PHE HA . 15050 1 37 . 1 1 6 6 PHE HB2 H 1 3.18 0.01 . 1 . . . . 6 PHE HB2 . 15050 1 38 . 1 1 6 6 PHE HB3 H 1 3.18 0.01 . 1 . . . . 6 PHE HB3 . 15050 1 39 . 1 1 6 6 PHE HD1 H 1 7.40 0.01 . 1 . . . . 6 PHE HD1 . 15050 1 40 . 1 1 6 6 PHE HD2 H 1 7.40 0.01 . 1 . . . . 6 PHE HD2 . 15050 1 41 . 1 1 6 6 PHE HE1 H 1 7.40 0.01 . 1 . . . . 6 PHE HE1 . 15050 1 42 . 1 1 6 6 PHE HE2 H 1 7.40 0.01 . 1 . . . . 6 PHE HE2 . 15050 1 43 . 1 1 6 6 PHE HZ H 1 7.10 0.01 . 1 . . . . 6 PHE HZ . 15050 1 44 . 1 1 7 7 ARG H H 1 8.29 0.01 . 1 . . . . 7 ARG H . 15050 1 45 . 1 1 7 7 ARG HA H 1 3.93 0.01 . 1 . . . . 7 ARG HA . 15050 1 46 . 1 1 7 7 ARG HB2 H 1 1.91 0.01 . 1 . . . . 7 ARG HB2 . 15050 1 47 . 1 1 7 7 ARG HB3 H 1 1.91 0.01 . 1 . . . . 7 ARG HB3 . 15050 1 48 . 1 1 7 7 ARG HG2 H 1 1.77 0.01 . 2 . . . . 7 ARG HG2 . 15050 1 49 . 1 1 7 7 ARG HG3 H 1 1.63 0.01 . 2 . . . . 7 ARG HG3 . 15050 1 50 . 1 1 7 7 ARG HD2 H 1 3.17 0.01 . 1 . . . . 7 ARG HD2 . 15050 1 51 . 1 1 7 7 ARG HD3 H 1 3.17 0.01 . 1 . . . . 7 ARG HD3 . 15050 1 52 . 1 1 8 8 GLY H H 1 8.17 0.01 . 1 . . . . 8 GLY H . 15050 1 53 . 1 1 8 8 GLY HA2 H 1 3.98 0.01 . 2 . . . . 8 GLY HA2 . 15050 1 54 . 1 1 8 8 GLY HA3 H 1 3.80 0.01 . 2 . . . . 8 GLY HA3 . 15050 1 55 . 1 1 9 9 ILE H H 1 8.27 0.01 . 1 . . . . 9 ILE H . 15050 1 56 . 1 1 9 9 ILE HA H 1 3.74 0.01 . 1 . . . . 9 ILE HA . 15050 1 57 . 1 1 9 9 ILE HB H 1 2.03 0.01 . 1 . . . . 9 ILE HB . 15050 1 58 . 1 1 9 9 ILE HG12 H 1 1.82 0.01 . 2 . . . . 9 ILE HG12 . 15050 1 59 . 1 1 9 9 ILE HG13 H 1 1.10 0.01 . 2 . . . . 9 ILE HG13 . 15050 1 60 . 1 1 9 9 ILE HG21 H 1 0.79 0.01 . 1 . . . . 9 ILE HG2 . 15050 1 61 . 1 1 9 9 ILE HG22 H 1 0.79 0.01 . 1 . . . . 9 ILE HG2 . 15050 1 62 . 1 1 9 9 ILE HG23 H 1 0.79 0.01 . 1 . . . . 9 ILE HG2 . 15050 1 63 . 1 1 9 9 ILE HD11 H 1 0.86 0.01 . 1 . . . . 9 ILE HD1 . 15050 1 64 . 1 1 9 9 ILE HD12 H 1 0.86 0.01 . 1 . . . . 9 ILE HD1 . 15050 1 65 . 1 1 9 9 ILE HD13 H 1 0.86 0.01 . 1 . . . . 9 ILE HD1 . 15050 1 66 . 1 1 10 10 VAL H H 1 8.06 0.01 . 1 . . . . 10 VAL H . 15050 1 67 . 1 1 10 10 VAL HA H 1 3.57 0.01 . 1 . . . . 10 VAL HA . 15050 1 68 . 1 1 10 10 VAL HB H 1 2.04 0.01 . 1 . . . . 10 VAL HB . 15050 1 69 . 1 1 10 10 VAL HG11 H 1 0.91 0.01 . 2 . . . . 10 VAL HG1 . 15050 1 70 . 1 1 10 10 VAL HG12 H 1 0.91 0.01 . 2 . . . . 10 VAL HG1 . 15050 1 71 . 1 1 10 10 VAL HG13 H 1 0.91 0.01 . 2 . . . . 10 VAL HG1 . 15050 1 72 . 1 1 10 10 VAL HG21 H 1 0.80 0.01 . 2 . . . . 10 VAL HG2 . 15050 1 73 . 1 1 10 10 VAL HG22 H 1 0.80 0.01 . 2 . . . . 10 VAL HG2 . 15050 1 74 . 1 1 10 10 VAL HG23 H 1 0.80 0.01 . 2 . . . . 10 VAL HG2 . 15050 1 75 . 1 1 11 11 HIS H H 1 8.14 0.01 . 1 . . . . 11 HIS H . 15050 1 76 . 1 1 11 11 HIS HA H 1 4.42 0.01 . 1 . . . . 11 HIS HA . 15050 1 77 . 1 1 11 11 HIS HB2 H 1 3.45 0.01 . 2 . . . . 11 HIS HB2 . 15050 1 78 . 1 1 11 11 HIS HB3 H 1 3.37 0.01 . 2 . . . . 11 HIS HB3 . 15050 1 79 . 1 1 12 12 VAL H H 1 8.45 0.01 . 1 . . . . 12 VAL H . 15050 1 80 . 1 1 12 12 VAL HA H 1 3.68 0.01 . 1 . . . . 12 VAL HA . 15050 1 81 . 1 1 12 12 VAL HB H 1 2.29 0.01 . 1 . . . . 12 VAL HB . 15050 1 82 . 1 1 12 12 VAL HG11 H 1 1.13 0.01 . 2 . . . . 12 VAL HG1 . 15050 1 83 . 1 1 12 12 VAL HG12 H 1 1.13 0.01 . 2 . . . . 12 VAL HG1 . 15050 1 84 . 1 1 12 12 VAL HG13 H 1 1.13 0.01 . 2 . . . . 12 VAL HG1 . 15050 1 85 . 1 1 12 12 VAL HG21 H 1 0.95 0.01 . 2 . . . . 12 VAL HG2 . 15050 1 86 . 1 1 12 12 VAL HG22 H 1 0.95 0.01 . 2 . . . . 12 VAL HG2 . 15050 1 87 . 1 1 12 12 VAL HG23 H 1 0.95 0.01 . 2 . . . . 12 VAL HG2 . 15050 1 88 . 1 1 13 13 GLY H H 1 8.85 0.01 . 1 . . . . 13 GLY H . 15050 1 89 . 1 1 13 13 GLY HA2 H 1 3.75 0.01 . 2 . . . . 13 GLY HA2 . 15050 1 90 . 1 1 13 13 GLY HA3 H 1 3.69 0.01 . 2 . . . . 13 GLY HA3 . 15050 1 91 . 1 1 14 14 LYS H H 1 8.59 0.01 . 1 . . . . 14 LYS H . 15050 1 92 . 1 1 14 14 LYS HA H 1 4.07 0.01 . 1 . . . . 14 LYS HA . 15050 1 93 . 1 1 14 14 LYS HB2 H 1 1.92 0.01 . 1 . . . . 14 LYS HB2 . 15050 1 94 . 1 1 14 14 LYS HB3 H 1 1.92 0.01 . 1 . . . . 14 LYS HB3 . 15050 1 95 . 1 1 14 14 LYS HG2 H 1 1.45 0.01 . 1 . . . . 14 LYS HG2 . 15050 1 96 . 1 1 14 14 LYS HG3 H 1 1.45 0.01 . 1 . . . . 14 LYS HG3 . 15050 1 97 . 1 1 14 14 LYS HD2 H 1 1.69 0.01 . 1 . . . . 14 LYS HD2 . 15050 1 98 . 1 1 14 14 LYS HD3 H 1 1.69 0.01 . 1 . . . . 14 LYS HD3 . 15050 1 99 . 1 1 14 14 LYS HE2 H 1 3.00 0.01 . 1 . . . . 14 LYS HE2 . 15050 1 100 . 1 1 14 14 LYS HE3 H 1 3.00 0.01 . 1 . . . . 14 LYS HE3 . 15050 1 101 . 1 1 15 15 THR H H 1 8.04 0.01 . 1 . . . . 15 THR H . 15050 1 102 . 1 1 15 15 THR HA H 1 3.94 0.01 . 1 . . . . 15 THR HA . 15050 1 103 . 1 1 15 15 THR HB H 1 4.36 0.01 . 1 . . . . 15 THR HB . 15050 1 104 . 1 1 15 15 THR HG21 H 1 1.24 0.01 . 1 . . . . 15 THR HG1 . 15050 1 105 . 1 1 15 15 THR HG22 H 1 1.24 0.01 . 1 . . . . 15 THR HG1 . 15050 1 106 . 1 1 15 15 THR HG23 H 1 1.24 0.01 . 1 . . . . 15 THR HG1 . 15050 1 107 . 1 1 16 16 ILE H H 1 8.54 0.01 . 1 . . . . 16 ILE H . 15050 1 108 . 1 1 16 16 ILE HA H 1 3.65 0.01 . 1 . . . . 16 ILE HA . 15050 1 109 . 1 1 16 16 ILE HB H 1 1.99 0.01 . 1 . . . . 16 ILE HB . 15050 1 110 . 1 1 16 16 ILE HG12 H 1 1.85 0.01 . 2 . . . . 16 ILE HG12 . 15050 1 111 . 1 1 16 16 ILE HG13 H 1 1.13 0.01 . 2 . . . . 16 ILE HG13 . 15050 1 112 . 1 1 16 16 ILE HG21 H 1 0.81 0.01 . 1 . . . . 16 ILE HG2 . 15050 1 113 . 1 1 16 16 ILE HG22 H 1 0.81 0.01 . 1 . . . . 16 ILE HG2 . 15050 1 114 . 1 1 16 16 ILE HG23 H 1 0.81 0.01 . 1 . . . . 16 ILE HG2 . 15050 1 115 . 1 1 16 16 ILE HD11 H 1 0.96 0.01 . 1 . . . . 16 ILE HD1 . 15050 1 116 . 1 1 16 16 ILE HD12 H 1 0.96 0.01 . 1 . . . . 16 ILE HD1 . 15050 1 117 . 1 1 16 16 ILE HD13 H 1 0.96 0.01 . 1 . . . . 16 ILE HD1 . 15050 1 118 . 1 1 17 17 HIS H H 1 8.59 0.01 . 1 . . . . 17 HIS H . 15050 1 119 . 1 1 17 17 HIS HA H 1 4.13 0.01 . 1 . . . . 17 HIS HA . 15050 1 120 . 1 1 17 17 HIS HB2 H 1 3.42 0.01 . 1 . . . . 17 HIS HB2 . 15050 1 121 . 1 1 17 17 HIS HB3 H 1 3.22 0.01 . 1 . . . . 17 HIS HB3 . 15050 1 122 . 1 1 18 18 ARG H H 1 8.08 0.01 . 1 . . . . 18 ARG H . 15050 1 123 . 1 1 18 18 ARG HA H 1 3.95 0.01 . 1 . . . . 18 ARG HA . 15050 1 124 . 1 1 18 18 ARG HB2 H 1 2.05 0.01 . 2 . . . . 18 ARG HB2 . 15050 1 125 . 1 1 18 18 ARG HB3 H 1 1.99 0.01 . 2 . . . . 18 ARG HB3 . 15050 1 126 . 1 1 18 18 ARG HG2 H 1 1.71 0.01 . 2 . . . . 18 ARG HG2 . 15050 1 127 . 1 1 18 18 ARG HG3 H 1 1.63 0.01 . 2 . . . . 18 ARG HG3 . 15050 1 128 . 1 1 18 18 ARG HD2 H 1 3.27 0.01 . 2 . . . . 18 ARG HD2 . 15050 1 129 . 1 1 18 18 ARG HD3 H 1 3.30 0.01 . 2 . . . . 18 ARG HD3 . 15050 1 130 . 1 1 19 19 LEU H H 1 8.08 0.01 . 1 . . . . 19 LEU H . 15050 1 131 . 1 1 19 19 LEU HA H 1 4.14 0.01 . 1 . . . . 19 LEU HA . 15050 1 132 . 1 1 19 19 LEU HB2 H 1 1.95 0.01 . 1 . . . . 19 LEU HB2 . 15050 1 133 . 1 1 19 19 LEU HB3 H 1 1.95 0.01 . 1 . . . . 19 LEU HB3 . 15050 1 134 . 1 1 19 19 LEU HG H 1 1.57 0.01 . 1 . . . . 19 LEU HG . 15050 1 135 . 1 1 19 19 LEU HD11 H 1 0.91 0.01 . 1 . . . . 19 LEU HD1 . 15050 1 136 . 1 1 19 19 LEU HD12 H 1 0.91 0.01 . 1 . . . . 19 LEU HD1 . 15050 1 137 . 1 1 19 19 LEU HD13 H 1 0.91 0.01 . 1 . . . . 19 LEU HD1 . 15050 1 138 . 1 1 19 19 LEU HD21 H 1 0.91 0.01 . 1 . . . . 19 LEU HD2 . 15050 1 139 . 1 1 19 19 LEU HD22 H 1 0.91 0.01 . 1 . . . . 19 LEU HD2 . 15050 1 140 . 1 1 19 19 LEU HD23 H 1 0.91 0.01 . 1 . . . . 19 LEU HD2 . 15050 1 141 . 1 1 20 20 VAL H H 1 8.08 0.01 . 1 . . . . 20 VAL H . 15050 1 142 . 1 1 20 20 VAL HA H 1 3.95 0.01 . 1 . . . . 20 VAL HA . 15050 1 143 . 1 1 20 20 VAL HB H 1 2.21 0.01 . 1 . . . . 20 VAL HB . 15050 1 144 . 1 1 20 20 VAL HG11 H 1 1.05 0.01 . 2 . . . . 20 VAL HG1 . 15050 1 145 . 1 1 20 20 VAL HG12 H 1 1.05 0.01 . 2 . . . . 20 VAL HG1 . 15050 1 146 . 1 1 20 20 VAL HG13 H 1 1.05 0.01 . 2 . . . . 20 VAL HG1 . 15050 1 147 . 1 1 20 20 VAL HG21 H 1 0.96 0.01 . 2 . . . . 20 VAL HG2 . 15050 1 148 . 1 1 20 20 VAL HG22 H 1 0.96 0.01 . 2 . . . . 20 VAL HG2 . 15050 1 149 . 1 1 20 20 VAL HG23 H 1 0.96 0.01 . 2 . . . . 20 VAL HG2 . 15050 1 150 . 1 1 21 21 THR H H 1 7.73 0.01 . 1 . . . . 21 THR H . 15050 1 151 . 1 1 21 21 THR HA H 1 4.31 0.01 . 1 . . . . 21 THR HA . 15050 1 152 . 1 1 21 21 THR HB H 1 4.24 0.01 . 1 . . . . 21 THR HB . 15050 1 153 . 1 1 21 21 THR HG21 H 1 1.1 0.01 . 1 . . . . 21 THR HG1 . 15050 1 154 . 1 1 21 21 THR HG22 H 1 1.1 0.01 . 1 . . . . 21 THR HG1 . 15050 1 155 . 1 1 21 21 THR HG23 H 1 1.1 0.01 . 1 . . . . 21 THR HG1 . 15050 1 156 . 1 1 22 22 GLY H H 1 7.99 0.01 . 1 . . . . 22 GLY H . 15050 1 157 . 1 1 22 22 GLY HA2 H 1 4.01 0.01 . 2 . . . . 22 GLY HA2 . 15050 1 158 . 1 1 22 22 GLY HA3 H 1 3.90 0.01 . 2 . . . . 22 GLY HA3 . 15050 1 159 . 1 1 23 23 NH2 HN1 H 1 7.44 0.01 . 1 . . . . 23 NH2 HN1 . 15050 1 160 . 1 1 23 23 NH2 HN2 H 1 7.27 0.01 . 1 . . . . 23 NH2 HN2 . 15050 1 stop_ save_