################################### # 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 18363 _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-15N HSQC' . . . 18363 1 2 '2D 1H-13C HSQC' . . . 18363 1 3 '2D 1H-1H TOCSY' . . . 18363 1 5 '2D 1H-1H NOESY' . . . 18363 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 THR HA H 1 3.834 0.001 . 1 . . . A 1 THR HA . 18363 1 2 . 1 1 1 1 THR HB H 1 4.097 0.002 . 1 . . . A 1 THR HB . 18363 1 3 . 1 1 1 1 THR HG21 H 1 1.264 0.05 . 1 . . . A 1 THR HG21 . 18363 1 4 . 1 1 1 1 THR HG22 H 1 1.264 0.05 . 1 . . . A 1 THR HG22 . 18363 1 5 . 1 1 1 1 THR HG23 H 1 1.264 0.05 . 1 . . . A 1 THR HG23 . 18363 1 6 . 1 1 1 1 THR CA C 13 58.305 0.1 . 1 . . . A 1 THR CA . 18363 1 7 . 1 1 1 1 THR CB C 13 66.124 0.1 . 1 . . . A 1 THR CB . 18363 1 8 . 1 1 2 2 CYS H H 1 8.875 0.002 . 1 . . . A 2 CYS H . 18363 1 9 . 1 1 2 2 CYS HA H 1 4.867 0.003 . 1 . . . A 2 CYS HA . 18363 1 10 . 1 1 2 2 CYS HB2 H 1 3.192 0.05 . 2 . . . A 2 CYS HB2 . 18363 1 11 . 1 1 2 2 CYS HB3 H 1 3.053 0.05 . 2 . . . A 2 CYS HB3 . 18363 1 12 . 1 1 2 2 CYS N N 15 122.143 0.1 . 1 . . . A 2 CYS N . 18363 1 13 . 1 1 3 3 HIS H H 1 9.010 0.014 . 1 . . . A 3 HIS H . 18363 1 14 . 1 1 3 3 HIS HA H 1 4.738 0.007 . 1 . . . A 3 HIS HA . 18363 1 15 . 1 1 3 3 HIS HB2 H 1 2.982 0.007 . 2 . . . A 3 HIS HB2 . 18363 1 16 . 1 1 3 3 HIS HB3 H 1 3.250 0.008 . 2 . . . A 3 HIS HB3 . 18363 1 17 . 1 1 3 3 HIS CA C 13 52.500 0.1 . 1 . . . A 3 HIS CA . 18363 1 18 . 1 1 3 3 HIS CB C 13 26.230 0.011 . 1 . . . A 3 HIS CB . 18363 1 19 . 1 1 3 3 HIS N N 15 121.482 0.000 . 1 . . . A 3 HIS N . 18363 1 20 . 1 1 4 4 ILE H H 1 8.425 0.014 . 1 . . . A 4 ILE H . 18363 1 21 . 1 1 4 4 ILE HA H 1 4.189 0.001 . 1 . . . A 4 ILE HA . 18363 1 22 . 1 1 4 4 ILE HB H 1 1.877 0.006 . 1 . . . A 4 ILE HB . 18363 1 23 . 1 1 4 4 ILE HG13 H 1 1.201 0.002 . 2 . . . A 4 ILE HG13 . 18363 1 24 . 1 1 4 4 ILE HG21 H 1 0.934 0.05 . 1 . . . A 4 ILE HG21 . 18363 1 25 . 1 1 4 4 ILE HG22 H 1 0.934 0.05 . 1 . . . A 4 ILE HG22 . 18363 1 26 . 1 1 4 4 ILE HG23 H 1 0.934 0.05 . 1 . . . A 4 ILE HG23 . 18363 1 27 . 1 1 4 4 ILE HD11 H 1 0.901 0.05 . 1 . . . A 4 ILE HD11 . 18363 1 28 . 1 1 4 4 ILE HD12 H 1 0.901 0.05 . 1 . . . A 4 ILE HD12 . 18363 1 29 . 1 1 4 4 ILE HD13 H 1 0.901 0.05 . 1 . . . A 4 ILE HD13 . 18363 1 30 . 1 1 4 4 ILE CA C 13 58.576 0.1 . 1 . . . A 4 ILE CA . 18363 1 31 . 1 1 4 4 ILE CB C 13 35.731 0.1 . 1 . . . A 4 ILE CB . 18363 1 32 . 1 1 4 4 ILE N N 15 123.626 0.1 . 1 . . . A 4 ILE N . 18363 1 33 . 1 1 5 5 ARG H H 1 8.711 0.006 . 1 . . . A 5 ARG H . 18363 1 34 . 1 1 5 5 ARG HA H 1 4.414 0.006 . 1 . . . A 5 ARG HA . 18363 1 35 . 1 1 5 5 ARG HB2 H 1 1.714 0.003 . 2 . . . A 5 ARG HB2 . 18363 1 36 . 1 1 5 5 ARG HB3 H 1 1.814 0.002 . 2 . . . A 5 ARG HB3 . 18363 1 37 . 1 1 5 5 ARG HG2 H 1 1.524 0.003 . 2 . . . A 5 ARG HG2 . 18363 1 38 . 1 1 5 5 ARG HG3 H 1 1.579 0.003 . 2 . . . A 5 ARG HG3 . 18363 1 39 . 1 1 5 5 ARG HD3 H 1 3.031 0.002 . 2 . . . A 5 ARG HD3 . 18363 1 40 . 1 1 5 5 ARG HE H 1 7.201 0.002 . 1 . . . A 5 ARG HE . 18363 1 41 . 1 1 5 5 ARG CA C 13 53.653 0.1 . 1 . . . A 5 ARG CA . 18363 1 42 . 1 1 5 5 ARG CB C 13 29.043 0.1 . 1 . . . A 5 ARG CB . 18363 1 43 . 1 1 5 5 ARG N N 15 126.410 0.1 . 1 . . . A 5 ARG N . 18363 1 44 . 1 1 6 6 ARG H H 1 8.325 0.010 . 1 . . . A 6 ARG H . 18363 1 45 . 1 1 6 6 ARG HA H 1 4.367 0.001 . 1 . . . A 6 ARG HA . 18363 1 46 . 1 1 6 6 ARG HB2 H 1 1.768 0.020 . 2 . . . A 6 ARG HB2 . 18363 1 47 . 1 1 6 6 ARG HB3 H 1 1.833 0.002 . 2 . . . A 6 ARG HB3 . 18363 1 48 . 1 1 6 6 ARG HG2 H 1 1.610 0.05 . 2 . . . A 6 ARG HG2 . 18363 1 49 . 1 1 6 6 ARG HG3 H 1 1.655 0.05 . 2 . . . A 6 ARG HG3 . 18363 1 50 . 1 1 6 6 ARG HD3 H 1 3.172 0.003 . 2 . . . A 6 ARG HD3 . 18363 1 51 . 1 1 6 6 ARG HE H 1 7.228 0.011 . 1 . . . A 6 ARG HE . 18363 1 52 . 1 1 6 6 ARG CA C 13 52.886 0.1 . 1 . . . A 6 ARG CA . 18363 1 53 . 1 1 6 6 ARG CB C 13 28.586 0.1 . 1 . . . A 6 ARG CB . 18363 1 54 . 1 1 6 6 ARG N N 15 122.179 0.1 . 1 . . . A 6 ARG N . 18363 1 55 . 1 1 7 7 LYS H H 1 8.447 0.002 . 1 . . . A 7 LYS H . 18363 1 56 . 1 1 7 7 LYS HA H 1 4.476 0.020 . 1 . . . A 7 LYS HA . 18363 1 57 . 1 1 7 7 LYS HB3 H 1 1.814 0.003 . 2 . . . A 7 LYS HB3 . 18363 1 58 . 1 1 7 7 LYS HG3 H 1 1.429 0.05 . 2 . . . A 7 LYS HG3 . 18363 1 59 . 1 1 7 7 LYS HD3 H 1 1.691 0.05 . 2 . . . A 7 LYS HD3 . 18363 1 60 . 1 1 7 7 LYS HE3 H 1 3.005 0.05 . 2 . . . A 7 LYS HE3 . 18363 1 61 . 1 1 7 7 LYS CA C 13 51.935 0.1 . 1 . . . A 7 LYS CA . 18363 1 62 . 1 1 7 7 LYS CB C 13 29.578 0.1 . 1 . . . A 7 LYS CB . 18363 1 63 . 1 1 7 7 LYS N N 15 123.819 0.1 . 1 . . . A 7 LYS N . 18363 1 64 . 1 1 8 8 PRO HA H 1 4.393 0.003 . 1 . . . A 8 PRO HA . 18363 1 65 . 1 1 8 8 PRO HB2 H 1 2.242 0.002 . 2 . . . A 8 PRO HB2 . 18363 1 66 . 1 1 8 8 PRO HG2 H 1 1.845 0.05 . 2 . . . A 8 PRO HG2 . 18363 1 67 . 1 1 8 8 PRO HG3 H 1 1.981 0.001 . 2 . . . A 8 PRO HG3 . 18363 1 68 . 1 1 8 8 PRO HD2 H 1 3.571 0.004 . 2 . . . A 8 PRO HD2 . 18363 1 69 . 1 1 8 8 PRO HD3 H 1 3.802 0.002 . 2 . . . A 8 PRO HD3 . 18363 1 70 . 1 1 8 8 PRO CA C 13 60.435 0.1 . 1 . . . A 8 PRO CA . 18363 1 71 . 1 1 8 8 PRO CB C 13 29.255 0.1 . 1 . . . A 8 PRO CB . 18363 1 72 . 1 1 8 8 PRO CD C 13 47.795 0.041 . 1 . . . A 8 PRO CD . 18363 1 73 . 1 1 9 9 LYS H H 1 8.399 0.002 . 1 . . . A 9 LYS H . 18363 1 74 . 1 1 9 9 LYS HA H 1 4.166 0.007 . 1 . . . A 9 LYS HA . 18363 1 75 . 1 1 9 9 LYS HB2 H 1 1.688 0.05 . 2 . . . A 9 LYS HB2 . 18363 1 76 . 1 1 9 9 LYS HB3 H 1 1.662 0.05 . 2 . . . A 9 LYS HB3 . 18363 1 77 . 1 1 9 9 LYS HG3 H 1 1.227 0.05 . 2 . . . A 9 LYS HG3 . 18363 1 78 . 1 1 9 9 LYS HD3 H 1 1.335 0.05 . 2 . . . A 9 LYS HD3 . 18363 1 79 . 1 1 9 9 LYS HE3 H 1 2.697 0.05 . 2 . . . A 9 LYS HE3 . 18363 1 80 . 1 1 9 9 LYS CA C 13 54.057 0.1 . 1 . . . A 9 LYS CA . 18363 1 81 . 1 1 9 9 LYS CB C 13 29.997 0.1 . 1 . . . A 9 LYS CB . 18363 1 82 . 1 1 9 9 LYS N N 15 120.323 0.1 . 1 . . . A 9 LYS N . 18363 1 83 . 1 1 10 10 PHE H H 1 8.053 0.008 . 1 . . . A 10 PHE H . 18363 1 84 . 1 1 10 10 PHE HA H 1 4.688 0.002 . 1 . . . A 10 PHE HA . 18363 1 85 . 1 1 10 10 PHE HB2 H 1 3.202 0.001 . 2 . . . A 10 PHE HB2 . 18363 1 86 . 1 1 10 10 PHE HB3 H 1 3.068 0.001 . 2 . . . A 10 PHE HB3 . 18363 1 87 . 1 1 10 10 PHE CA C 13 55.395 0.1 . 1 . . . A 10 PHE CA . 18363 1 88 . 1 1 10 10 PHE CB C 13 37.156 0.009 . 1 . . . A 10 PHE CB . 18363 1 89 . 1 1 10 10 PHE N N 15 121.894 0.1 . 1 . . . A 10 PHE N . 18363 1 90 . 1 1 11 11 ARG H H 1 8.213 0.001 . 1 . . . A 11 ARG H . 18363 1 91 . 1 1 11 11 ARG HA H 1 4.269 0.001 . 1 . . . A 11 ARG HA . 18363 1 92 . 1 1 11 11 ARG HB2 H 1 1.809 0.017 . 2 . . . A 11 ARG HB2 . 18363 1 93 . 1 1 11 11 ARG HB3 H 1 1.727 0.016 . 2 . . . A 11 ARG HB3 . 18363 1 94 . 1 1 11 11 ARG HG2 H 1 1.533 0.05 . 2 . . . A 11 ARG HG2 . 18363 1 95 . 1 1 11 11 ARG HG3 H 1 1.583 0.015 . 2 . . . A 11 ARG HG3 . 18363 1 96 . 1 1 11 11 ARG HD3 H 1 3.173 0.004 . 2 . . . A 11 ARG HD3 . 18363 1 97 . 1 1 11 11 ARG HE H 1 7.244 0.008 . 1 . . . A 11 ARG HE . 18363 1 98 . 1 1 11 11 ARG CA C 13 53.554 0.1 . 1 . . . A 11 ARG CA . 18363 1 99 . 1 1 11 11 ARG CB C 13 28.504 0.1 . 1 . . . A 11 ARG CB . 18363 1 100 . 1 1 11 11 ARG N N 15 122.102 0.1 . 1 . . . A 11 ARG N . 18363 1 101 . 1 1 12 12 LYS H H 1 8.188 0.004 . 1 . . . A 12 LYS H . 18363 1 102 . 1 1 12 12 LYS HA H 1 4.215 0.002 . 1 . . . A 12 LYS HA . 18363 1 103 . 1 1 12 12 LYS HB3 H 1 1.743 0.05 . 2 . . . A 12 LYS HB3 . 18363 1 104 . 1 1 12 12 LYS HG2 H 1 1.268 0.05 . 2 . . . A 12 LYS HG2 . 18363 1 105 . 1 1 12 12 LYS HG3 H 1 1.352 0.05 . 2 . . . A 12 LYS HG3 . 18363 1 106 . 1 1 12 12 LYS HD3 H 1 1.680 0.05 . 2 . . . A 12 LYS HD3 . 18363 1 107 . 1 1 12 12 LYS HE3 H 1 2.916 0.05 . 2 . . . A 12 LYS HE3 . 18363 1 108 . 1 1 12 12 LYS CA C 13 53.741 0.1 . 1 . . . A 12 LYS CA . 18363 1 109 . 1 1 12 12 LYS CB C 13 29.790 0.1 . 1 . . . A 12 LYS CB . 18363 1 110 . 1 1 12 12 LYS N N 15 121.158 0.1 . 1 . . . A 12 LYS N . 18363 1 111 . 1 1 13 13 PHE H H 1 8.042 0.006 . 1 . . . A 13 PHE H . 18363 1 112 . 1 1 13 13 PHE HA H 1 4.668 0.005 . 1 . . . A 13 PHE HA . 18363 1 113 . 1 1 13 13 PHE HB2 H 1 3.055 0.005 . 2 . . . A 13 PHE HB2 . 18363 1 114 . 1 1 13 13 PHE HB3 H 1 3.181 0.009 . 2 . . . A 13 PHE HB3 . 18363 1 115 . 1 1 13 13 PHE CA C 13 54.624 0.1 . 1 . . . A 13 PHE CA . 18363 1 116 . 1 1 13 13 PHE CB C 13 40.464 0.003 . 1 . . . A 13 PHE CB . 18363 1 117 . 1 1 13 13 PHE N N 15 119.869 0.1 . 1 . . . A 13 PHE N . 18363 1 118 . 1 1 14 14 LYS H H 1 8.297 0.003 . 1 . . . A 14 LYS H . 18363 1 119 . 1 1 14 14 LYS HA H 1 4.228 0.004 . 1 . . . A 14 LYS HA . 18363 1 120 . 1 1 14 14 LYS HB3 H 1 1.730 0.004 . 2 . . . A 14 LYS HB3 . 18363 1 121 . 1 1 14 14 LYS HG2 H 1 1.307 0.05 . 2 . . . A 14 LYS HG2 . 18363 1 122 . 1 1 14 14 LYS HG3 H 1 1.364 0.05 . 2 . . . A 14 LYS HG3 . 18363 1 123 . 1 1 14 14 LYS HD2 H 1 1.597 0.05 . 2 . . . A 14 LYS HD2 . 18363 1 124 . 1 1 14 14 LYS HD3 H 1 1.676 0.05 . 2 . . . A 14 LYS HD3 . 18363 1 125 . 1 1 14 14 LYS HE3 H 1 2.969 0.05 . 2 . . . A 14 LYS HE3 . 18363 1 126 . 1 1 14 14 LYS CA C 13 57.694 0.1 . 1 . . . A 14 LYS CA . 18363 1 127 . 1 1 14 14 LYS CB C 13 29.816 0.1 . 1 . . . A 14 LYS CB . 18363 1 128 . 1 1 14 14 LYS N N 15 122.425 0.1 . 1 . . . A 14 LYS N . 18363 1 129 . 1 1 15 15 LEU H H 1 8.064 0.010 . 1 . . . A 15 LEU H . 18363 1 130 . 1 1 15 15 LEU HA H 1 4.406 0.006 . 1 . . . A 15 LEU HA . 18363 1 131 . 1 1 15 15 LEU HB2 H 1 1.519 0.009 . 2 . . . A 15 LEU HB2 . 18363 1 132 . 1 1 15 15 LEU HB3 H 1 1.607 0.001 . 2 . . . A 15 LEU HB3 . 18363 1 133 . 1 1 15 15 LEU HG H 1 1.186 0.05 . 1 . . . A 15 LEU HG . 18363 1 134 . 1 1 15 15 LEU HD11 H 1 0.885 0.003 . 2 . . . A 15 LEU HD11 . 18363 1 135 . 1 1 15 15 LEU HD12 H 1 0.885 0.003 . 2 . . . A 15 LEU HD12 . 18363 1 136 . 1 1 15 15 LEU HD13 H 1 0.885 0.003 . 2 . . . A 15 LEU HD13 . 18363 1 137 . 1 1 15 15 LEU HD21 H 1 0.936 0.001 . 2 . . . A 15 LEU HD21 . 18363 1 138 . 1 1 15 15 LEU HD22 H 1 0.936 0.001 . 2 . . . A 15 LEU HD22 . 18363 1 139 . 1 1 15 15 LEU HD23 H 1 0.936 0.001 . 2 . . . A 15 LEU HD23 . 18363 1 140 . 1 1 15 15 LEU CA C 13 52.480 0.1 . 1 . . . A 15 LEU CA . 18363 1 141 . 1 1 15 15 LEU CB C 13 40.168 0.066 . 1 . . . A 15 LEU CB . 18363 1 142 . 1 1 15 15 LEU N N 15 118.890 0.1 . 1 . . . A 15 LEU N . 18363 1 143 . 1 1 16 16 TYR H H 1 8.382 0.005 . 1 . . . A 16 TYR H . 18363 1 144 . 1 1 16 16 TYR HA H 1 4.583 0.004 . 1 . . . A 16 TYR HA . 18363 1 145 . 1 1 16 16 TYR HB2 H 1 2.942 0.015 . 2 . . . A 16 TYR HB2 . 18363 1 146 . 1 1 16 16 TYR HB3 H 1 2.939 0.016 . 2 . . . A 16 TYR HB3 . 18363 1 147 . 1 1 16 16 TYR HD1 H 1 7.078 0.003 . 3 . . . A 16 TYR HD1 . 18363 1 148 . 1 1 16 16 TYR HD2 H 1 7.078 0.003 . 3 . . . A 16 TYR HD2 . 18363 1 149 . 1 1 16 16 TYR HE1 H 1 6.805 0.001 . 3 . . . A 16 TYR HE1 . 18363 1 150 . 1 1 16 16 TYR HE2 H 1 6.805 0.001 . 3 . . . A 16 TYR HE2 . 18363 1 151 . 1 1 16 16 TYR CA C 13 54.902 0.1 . 1 . . . A 16 TYR CA . 18363 1 152 . 1 1 16 16 TYR CB C 13 39.033 0.1 . 1 . . . A 16 TYR CB . 18363 1 153 . 1 1 16 16 TYR CE1 C 13 115.223 0.1 . 3 . . . A 16 TYR CE1 . 18363 1 154 . 1 1 16 16 TYR CE2 C 13 115.223 0.1 . 3 . . . A 16 TYR CE2 . 18363 1 155 . 1 1 16 16 TYR N N 15 120.952 0.1 . 1 . . . A 16 TYR N . 18363 1 156 . 1 1 17 17 HIS H H 1 8.524 0.003 . 1 . . . A 17 HIS H . 18363 1 157 . 1 1 17 17 HIS HA H 1 4.526 0.010 . 1 . . . A 17 HIS HA . 18363 1 158 . 1 1 17 17 HIS HB2 H 1 2.845 0.05 . 2 . . . A 17 HIS HB2 . 18363 1 159 . 1 1 17 17 HIS HB3 H 1 3.082 0.001 . 2 . . . A 17 HIS HB3 . 18363 1 160 . 1 1 17 17 HIS CA C 13 51.935 0.1 . 1 . . . A 17 HIS CA . 18363 1 161 . 1 1 17 17 HIS CB C 13 26.308 0.1 . 1 . . . A 17 HIS CB . 18363 1 162 . 1 1 17 17 HIS N N 15 120.795 0.1 . 1 . . . A 17 HIS N . 18363 1 163 . 1 1 18 18 GLU H H 1 8.489 0.012 . 1 . . . A 18 GLU H . 18363 1 164 . 1 1 18 18 GLU HA H 1 4.340 0.004 . 1 . . . A 18 GLU HA . 18363 1 165 . 1 1 18 18 GLU HB2 H 1 1.990 0.05 . 2 . . . A 18 GLU HB2 . 18363 1 166 . 1 1 18 18 GLU HB3 H 1 2.119 0.003 . 2 . . . A 18 GLU HB3 . 18363 1 167 . 1 1 18 18 GLU HG3 H 1 2.317 0.05 . 2 . . . A 18 GLU HG3 . 18363 1 168 . 1 1 18 18 GLU CA C 13 52.989 0.1 . 1 . . . A 18 GLU CA . 18363 1 169 . 1 1 18 18 GLU CB C 13 26.490 0.1 . 1 . . . A 18 GLU CB . 18363 1 170 . 1 1 18 18 GLU N N 15 122.417 0.1 . 1 . . . A 18 GLU N . 18363 1 171 . 1 1 19 19 GLY H H 1 8.504 0.003 . 1 . . . A 19 GLY H . 18363 1 172 . 1 1 19 19 GLY HA2 H 1 3.930 0.012 . 2 . . . A 19 GLY HA2 . 18363 1 173 . 1 1 19 19 GLY HA3 H 1 4.056 0.002 . 2 . . . A 19 GLY HA3 . 18363 1 174 . 1 1 19 19 GLY CA C 13 42.690 0.005 . 1 . . . A 19 GLY CA . 18363 1 175 . 1 1 19 19 GLY N N 15 110.487 0.1 . 1 . . . A 19 GLY N . 18363 1 176 . 1 1 20 20 LYS H H 1 8.348 0.002 . 1 . . . A 20 LYS H . 18363 1 177 . 1 1 20 20 LYS HA H 1 4.278 0.001 . 1 . . . A 20 LYS HA . 18363 1 178 . 1 1 20 20 LYS HB3 H 1 1.658 0.004 . 2 . . . A 20 LYS HB3 . 18363 1 179 . 1 1 20 20 LYS HG3 H 1 1.260 0.05 . 2 . . . A 20 LYS HG3 . 18363 1 180 . 1 1 20 20 LYS HD3 H 1 1.598 0.05 . 2 . . . A 20 LYS HD3 . 18363 1 181 . 1 1 20 20 LYS HE3 H 1 2.942 0.05 . 2 . . . A 20 LYS HE3 . 18363 1 182 . 1 1 20 20 LYS CB C 13 29.824 0.1 . 1 . . . A 20 LYS CB . 18363 1 183 . 1 1 20 20 LYS N N 15 120.892 0.1 . 1 . . . A 20 LYS N . 18363 1 184 . 1 1 21 21 PHE H H 1 8.196 0.001 . 1 . . . A 21 PHE H . 18363 1 185 . 1 1 21 21 PHE HA H 1 4.661 0.002 . 1 . . . A 21 PHE HA . 18363 1 186 . 1 1 21 21 PHE HB2 H 1 2.976 0.002 . 2 . . . A 21 PHE HB2 . 18363 1 187 . 1 1 21 21 PHE HB3 H 1 2.995 0.015 . 2 . . . A 21 PHE HB3 . 18363 1 188 . 1 1 21 21 PHE HD1 H 1 6.977 0.003 . 3 . . . A 21 PHE HD1 . 18363 1 189 . 1 1 21 21 PHE HD2 H 1 6.977 0.003 . 3 . . . A 21 PHE HD2 . 18363 1 190 . 1 1 21 21 PHE HE1 H 1 7.068 0.012 . 3 . . . A 21 PHE HE1 . 18363 1 191 . 1 1 21 21 PHE HE2 H 1 7.068 0.012 . 3 . . . A 21 PHE HE2 . 18363 1 192 . 1 1 21 21 PHE HZ H 1 7.165 0.05 . 1 . . . A 21 PHE HZ . 18363 1 193 . 1 1 21 21 PHE CA C 13 54.625 0.1 . 1 . . . A 21 PHE CA . 18363 1 194 . 1 1 21 21 PHE CB C 13 39.439 0.1 . 1 . . . A 21 PHE CB . 18363 1 195 . 1 1 21 21 PHE N N 15 119.510 0.1 . 1 . . . A 21 PHE N . 18363 1 196 . 1 1 22 22 TRP H H 1 8.292 0.002 . 1 . . . A 22 TRP H . 18363 1 197 . 1 1 22 22 TRP HA H 1 5.003 0.007 . 1 . . . A 22 TRP HA . 18363 1 198 . 1 1 22 22 TRP HB2 H 1 3.181 0.005 . 2 . . . A 22 TRP HB2 . 18363 1 199 . 1 1 22 22 TRP HB3 H 1 3.265 0.009 . 2 . . . A 22 TRP HB3 . 18363 1 200 . 1 1 22 22 TRP HD1 H 1 7.267 0.002 . 1 . . . A 22 TRP HD1 . 18363 1 201 . 1 1 22 22 TRP HE1 H 1 10.151 0.004 . 1 . . . A 22 TRP HE1 . 18363 1 202 . 1 1 22 22 TRP HE3 H 1 7.564 0.011 . 1 . . . A 22 TRP HE3 . 18363 1 203 . 1 1 22 22 TRP HZ2 H 1 7.241 0.000 . 1 . . . A 22 TRP HZ2 . 18363 1 204 . 1 1 22 22 TRP HZ3 H 1 7.445 0.002 . 1 . . . A 22 TRP HZ3 . 18363 1 205 . 1 1 22 22 TRP HH2 H 1 7.121 0.05 . 1 . . . A 22 TRP HH2 . 18363 1 206 . 1 1 22 22 TRP CA C 13 53.793 0.1 . 1 . . . A 22 TRP CA . 18363 1 207 . 1 1 22 22 TRP CB C 13 26.551 0.003 . 1 . . . A 22 TRP CB . 18363 1 208 . 1 1 22 22 TRP N N 15 120.353 0.1 . 1 . . . A 22 TRP N . 18363 1 209 . 1 1 22 22 TRP NE1 N 15 129.330 0.1 . 1 . . . A 22 TRP NE1 . 18363 1 210 . 1 1 23 23 CYS H H 1 8.671 0.016 . 1 . . . A 23 CYS H . 18363 1 211 . 1 1 23 23 CYS HA H 1 4.989 0.014 . 1 . . . A 23 CYS HA . 18363 1 212 . 1 1 23 23 CYS HB3 H 1 2.777 0.008 . 2 . . . A 23 CYS HB3 . 18363 1 213 . 1 1 23 23 CYS CA C 13 49.940 0.1 . 1 . . . A 23 CYS CA . 18363 1 214 . 1 1 23 23 CYS CB C 13 38.541 0.1 . 1 . . . A 23 CYS CB . 18363 1 215 . 1 1 23 23 CYS N N 15 122.911 0.1 . 1 . . . A 23 CYS N . 18363 1 216 . 1 1 24 24 PRO HA H 1 4.335 0.001 . 1 . . . A 24 PRO HA . 18363 1 217 . 1 1 24 24 PRO HB2 H 1 2.226 0.006 . 2 . . . A 24 PRO HB2 . 18363 1 218 . 1 1 24 24 PRO HG2 H 1 1.945 0.001 . 2 . . . A 24 PRO HG2 . 18363 1 219 . 1 1 24 24 PRO HG3 H 1 1.996 0.004 . 2 . . . A 24 PRO HG3 . 18363 1 220 . 1 1 24 24 PRO HD2 H 1 3.511 0.002 . 2 . . . A 24 PRO HD2 . 18363 1 221 . 1 1 24 24 PRO HD3 H 1 3.664 0.001 . 2 . . . A 24 PRO HD3 . 18363 1 222 . 1 1 24 24 PRO CA C 13 61.317 0.1 . 1 . . . A 24 PRO CA . 18363 1 223 . 1 1 24 24 PRO CB C 13 29.138 0.1 . 1 . . . A 24 PRO CB . 18363 1 224 . 1 1 24 24 PRO CD C 13 47.462 0.042 . 1 . . . A 24 PRO CD . 18363 1 stop_ save_