################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52457 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'p53TAD2 bound to FOXO4-DRI' _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 $chem_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' . . . 52457 1 2 '2D 1H-13C HSQC' . . . 52457 1 3 '3D CBCA(CO)NH' . . . 52457 1 4 '3D HNCACB' . . . 52457 1 5 '3D HCCH-TOCSY' . . . 52457 1 6 '3D 1H-13C NOESY' . . . 52457 1 7 '3D 1H-15N NOESY' . . . 52457 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 $software_1 . . 52457 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 SER HA H 1 4.349 0.000 . . . . . . . 37 S HA . 52457 1 2 . 1 . 1 1 1 SER HB2 H 1 3.763 0.000 . . . . . . . 37 S HB2 . 52457 1 3 . 1 . 1 1 1 SER HB3 H 1 3.819 0.000 . . . . . . . 37 S HB3 . 52457 1 4 . 1 . 1 1 1 SER CA C 13 58.527 0.000 . . . . . . . 37 S CA . 52457 1 5 . 1 . 1 1 1 SER CB C 13 63.729 0.007 . . . . . . . 37 S CB . 52457 1 6 . 1 . 1 2 2 GLN H H 1 8.391 0.000 . . . . . . . 38 Q HN . 52457 1 7 . 1 . 1 2 2 GLN HA H 1 4.242 0.000 . . . . . . . 38 Q HA . 52457 1 8 . 1 . 1 2 2 GLN HB2 H 1 2.042 0.000 . . . . . . . 38 Q HB2 . 52457 1 9 . 1 . 1 2 2 GLN HB3 H 1 1.905 0.000 . . . . . . . 38 Q HB3 . 52457 1 10 . 1 . 1 2 2 GLN HG2 H 1 2.277 0.000 . . . . . . . 38 Q QG . 52457 1 11 . 1 . 1 2 2 GLN HG3 H 1 2.277 0.000 . . . . . . . 38 Q QG . 52457 1 12 . 1 . 1 2 2 GLN CA C 13 56.116 0.000 . . . . . . . 38 Q CA . 52457 1 13 . 1 . 1 2 2 GLN CB C 13 29.369 0.023 . . . . . . . 38 Q CB . 52457 1 14 . 1 . 1 2 2 GLN CG C 13 33.838 0.000 . . . . . . . 38 Q CG . 52457 1 15 . 1 . 1 2 2 GLN N N 15 122.073 0.000 . . . . . . . 38 Q N . 52457 1 16 . 1 . 1 3 3 ALA H H 1 8.209 0.000 . . . . . . . 39 A HN . 52457 1 17 . 1 . 1 3 3 ALA HA H 1 4.198 0.000 . . . . . . . 39 A HA . 52457 1 18 . 1 . 1 3 3 ALA CA C 13 52.730 0.000 . . . . . . . 39 A CA . 52457 1 19 . 1 . 1 3 3 ALA CB C 13 19.206 0.000 . . . . . . . 39 A CB . 52457 1 20 . 1 . 1 3 3 ALA N N 15 124.681 0.000 . . . . . . . 39 A N . 52457 1 21 . 1 . 1 4 4 MET H H 1 8.202 0.000 . . . . . . . 40 M HN . 52457 1 22 . 1 . 1 4 4 MET HA H 1 4.316 0.000 . . . . . . . 40 M HA . 52457 1 23 . 1 . 1 4 4 MET HB2 H 1 2.005 0.000 . . . . . . . 40 M HB2 . 52457 1 24 . 1 . 1 4 4 MET HB3 H 1 1.931 0.000 . . . . . . . 40 M HB3 . 52457 1 25 . 1 . 1 4 4 MET HE1 H 1 1.984 0.000 . . . . . . . 40 M HE# . 52457 1 26 . 1 . 1 4 4 MET HE2 H 1 1.984 0.000 . . . . . . . 40 M HE# . 52457 1 27 . 1 . 1 4 4 MET HE3 H 1 1.984 0.000 . . . . . . . 40 M HE# . 52457 1 28 . 1 . 1 4 4 MET CA C 13 55.834 0.000 . . . . . . . 40 M CA . 52457 1 29 . 1 . 1 4 4 MET CB C 13 32.751 0.003 . . . . . . . 40 M CB . 52457 1 30 . 1 . 1 4 4 MET CE C 13 16.904 0.000 . . . . . . . 40 M CE . 52457 1 31 . 1 . 1 4 4 MET N N 15 118.946 0.000 . . . . . . . 40 M N . 52457 1 32 . 1 . 1 5 5 ASP H H 1 8.136 0.000 . . . . . . . 41 D HN . 52457 1 33 . 1 . 1 5 5 ASP HA H 1 4.360 0.000 . . . . . . . 41 D HA . 52457 1 34 . 1 . 1 5 5 ASP HB2 H 1 2.549 0.000 . . . . . . . 41 D HB2 . 52457 1 35 . 1 . 1 5 5 ASP CA C 13 54.838 0.000 . . . . . . . 41 D CA . 52457 1 36 . 1 . 1 5 5 ASP CB C 13 41.054 0.000 . . . . . . . 41 D CB . 52457 1 37 . 1 . 1 5 5 ASP N N 15 120.648 0.000 . . . . . . . 41 D N . 52457 1 38 . 1 . 1 6 6 ASP H H 1 8.126 0.000 . . . . . . . 42 D HN . 52457 1 39 . 1 . 1 6 6 ASP HA H 1 4.433 0.000 . . . . . . . 42 D HA . 52457 1 40 . 1 . 1 6 6 ASP HB2 H 1 2.549 0.000 . . . . . . . 42 D HB2 . 52457 1 41 . 1 . 1 6 6 ASP CA C 13 54.832 0.000 . . . . . . . 42 D CA . 52457 1 42 . 1 . 1 6 6 ASP CB C 13 41.054 0.000 . . . . . . . 42 D CB . 52457 1 43 . 1 . 1 6 6 ASP N N 15 119.869 0.000 . . . . . . . 42 D N . 52457 1 44 . 1 . 1 7 7 LEU H H 1 7.947 0.000 . . . . . . . 43 L HN . 52457 1 45 . 1 . 1 7 7 LEU HA H 1 4.168 0.000 . . . . . . . 43 L HA . 52457 1 46 . 1 . 1 7 7 LEU HB2 H 1 1.592 0.000 . . . . . . . 43 L HB2 . 52457 1 47 . 1 . 1 7 7 LEU HB3 H 1 1.482 0.000 . . . . . . . 43 L HB3 . 52457 1 48 . 1 . 1 7 7 LEU HG H 1 1.525 0.000 . . . . . . . 43 L HG . 52457 1 49 . 1 . 1 7 7 LEU HD11 H 1 0.805 0.000 . . . . . . . 43 L QD1 . 52457 1 50 . 1 . 1 7 7 LEU HD12 H 1 0.805 0.000 . . . . . . . 43 L QD1 . 52457 1 51 . 1 . 1 7 7 LEU HD13 H 1 0.805 0.000 . . . . . . . 43 L QD1 . 52457 1 52 . 1 . 1 7 7 LEU HD21 H 1 0.759 0.000 . . . . . . . 43 L QD2 . 52457 1 53 . 1 . 1 7 7 LEU HD22 H 1 0.759 0.000 . . . . . . . 43 L QD2 . 52457 1 54 . 1 . 1 7 7 LEU HD23 H 1 0.759 0.000 . . . . . . . 43 L QD2 . 52457 1 55 . 1 . 1 7 7 LEU CA C 13 55.529 0.000 . . . . . . . 43 L CA . 52457 1 56 . 1 . 1 7 7 LEU CB C 13 42.195 0.024 . . . . . . . 43 L CB . 52457 1 57 . 1 . 1 7 7 LEU CG C 13 26.901 0.000 . . . . . . . 43 L CG . 52457 1 58 . 1 . 1 7 7 LEU CD1 C 13 25.029 0.000 . . . . . . . 43 L CD1 . 52457 1 59 . 1 . 1 7 7 LEU N N 15 121.235 0.000 . . . . . . . 43 L N . 52457 1 60 . 1 . 1 8 8 MET H H 1 8.109 0.000 . . . . . . . 44 M HN . 52457 1 61 . 1 . 1 8 8 MET HA H 1 4.370 0.000 . . . . . . . 44 M HA . 52457 1 62 . 1 . 1 8 8 MET HB2 H 1 1.998 0.000 . . . . . . . 44 M HB2 . 52457 1 63 . 1 . 1 8 8 MET HB3 H 1 1.912 0.000 . . . . . . . 44 M HB3 . 52457 1 64 . 1 . 1 8 8 MET HE1 H 1 1.983 0.000 . . . . . . . 44 M HE# . 52457 1 65 . 1 . 1 8 8 MET HE2 H 1 1.983 0.000 . . . . . . . 44 M HE# . 52457 1 66 . 1 . 1 8 8 MET HE3 H 1 1.983 0.000 . . . . . . . 44 M HE# . 52457 1 67 . 1 . 1 8 8 MET CA C 13 55.533 0.000 . . . . . . . 44 M CA . 52457 1 68 . 1 . 1 8 8 MET CB C 13 32.381 0.004 . . . . . . . 44 M CB . 52457 1 69 . 1 . 1 8 8 MET N N 15 119.660 0.000 . . . . . . . 44 M N . 52457 1 70 . 1 . 1 9 9 LEU H H 1 7.933 0.000 . . . . . . . 45 L HN . 52457 1 71 . 1 . 1 9 9 LEU HA H 1 4.325 0.000 . . . . . . . 45 L HA . 52457 1 72 . 1 . 1 9 9 LEU HB2 H 1 1.519 0.000 . . . . . . . 45 L HB2 . 52457 1 73 . 1 . 1 9 9 LEU HB3 H 1 1.431 0.000 . . . . . . . 45 L HB3 . 52457 1 74 . 1 . 1 9 9 LEU HG H 1 1.506 0.000 . . . . . . . 45 L HG . 52457 1 75 . 1 . 1 9 9 LEU HD11 H 1 0.756 0.000 . . . . . . . 45 L QD1 . 52457 1 76 . 1 . 1 9 9 LEU HD12 H 1 0.756 0.000 . . . . . . . 45 L QD1 . 52457 1 77 . 1 . 1 9 9 LEU HD13 H 1 0.756 0.000 . . . . . . . 45 L QD1 . 52457 1 78 . 1 . 1 9 9 LEU HD21 H 1 0.733 0.000 . . . . . . . 45 L QD2 . 52457 1 79 . 1 . 1 9 9 LEU HD22 H 1 0.733 0.000 . . . . . . . 45 L QD2 . 52457 1 80 . 1 . 1 9 9 LEU HD23 H 1 0.733 0.000 . . . . . . . 45 L QD2 . 52457 1 81 . 1 . 1 9 9 LEU CA C 13 54.924 0.000 . . . . . . . 45 L CA . 52457 1 82 . 1 . 1 9 9 LEU CB C 13 42.726 0.000 . . . . . . . 45 L CB . 52457 1 83 . 1 . 1 9 9 LEU CG C 13 26.882 0.000 . . . . . . . 45 L CG . 52457 1 84 . 1 . 1 9 9 LEU CD1 C 13 25.135 0.000 . . . . . . . 45 L CD1 . 52457 1 85 . 1 . 1 9 9 LEU N N 15 122.448 0.000 . . . . . . . 45 L N . 52457 1 86 . 1 . 1 10 10 SER H H 1 8.483 0.000 . . . . . . . 46 S HN . 52457 1 87 . 1 . 1 10 10 SER HA H 1 4.699 0.000 . . . . . . . 46 S HA . 52457 1 88 . 1 . 1 10 10 SER HB2 H 1 3.862 0.000 . . . . . . . 46 S HB2 . 52457 1 89 . 1 . 1 10 10 SER HB3 H 1 3.787 0.000 . . . . . . . 46 S HB3 . 52457 1 90 . 1 . 1 10 10 SER CA C 13 55.992 0.000 . . . . . . . 46 S CA . 52457 1 91 . 1 . 1 10 10 SER CB C 13 63.653 0.026 . . . . . . . 46 S CB . 52457 1 92 . 1 . 1 10 10 SER N N 15 118.265 0.000 . . . . . . . 46 S N . 52457 1 93 . 1 . 1 11 11 PRO HA H 1 4.259 0.000 . . . . . . . 47 P HA . 52457 1 94 . 1 . 1 11 11 PRO HB2 H 1 2.180 0.000 . . . . . . . 47 P HB2 . 52457 1 95 . 1 . 1 11 11 PRO HB3 H 1 1.850 0.000 . . . . . . . 47 P HB3 . 52457 1 96 . 1 . 1 11 11 PRO HG2 H 1 1.865 0.000 . . . . . . . 47 P HG2 . 52457 1 97 . 1 . 1 11 11 PRO HG3 H 1 1.919 0.000 . . . . . . . 47 P HG3 . 52457 1 98 . 1 . 1 11 11 PRO HD2 H 1 3.678 0.000 . . . . . . . 47 P HD2 . 52457 1 99 . 1 . 1 11 11 PRO HD3 H 1 3.681 0.000 . . . . . . . 47 P HD3 . 52457 1 100 . 1 . 1 11 11 PRO CA C 13 64.153 0.000 . . . . . . . 47 P CA . 52457 1 101 . 1 . 1 11 11 PRO CB C 13 31.956 0.007 . . . . . . . 47 P CB . 52457 1 102 . 1 . 1 11 11 PRO CG C 13 27.349 0.034 . . . . . . . 47 P CG . 52457 1 103 . 1 . 1 11 11 PRO CD C 13 50.604 0.000 . . . . . . . 47 P CD . 52457 1 104 . 1 . 1 12 12 ASP H H 1 8.075 0.000 . . . . . . . 48 D HN . 52457 1 105 . 1 . 1 12 12 ASP HA H 1 4.433 0.000 . . . . . . . 48 D HA . 52457 1 106 . 1 . 1 12 12 ASP HB2 H 1 2.600 0.000 . . . . . . . 48 D HB2 . 52457 1 107 . 1 . 1 12 12 ASP HB3 H 1 2.449 0.000 . . . . . . . 48 D HB3 . 52457 1 108 . 1 . 1 12 12 ASP CA C 13 55.132 0.000 . . . . . . . 48 D CA . 52457 1 109 . 1 . 1 12 12 ASP CB C 13 41.073 0.009 . . . . . . . 48 D CB . 52457 1 110 . 1 . 1 12 12 ASP N N 15 117.865 0.000 . . . . . . . 48 D N . 52457 1 111 . 1 . 1 13 13 ASP H H 1 7.917 0.000 . . . . . . . 49 D HN . 52457 1 112 . 1 . 1 13 13 ASP HA H 1 4.504 0.000 . . . . . . . 49 D HA . 52457 1 113 . 1 . 1 13 13 ASP HB2 H 1 2.616 0.000 . . . . . . . 49 D QB . 52457 1 114 . 1 . 1 13 13 ASP HB3 H 1 2.616 0.000 . . . . . . . 49 D QB . 52457 1 115 . 1 . 1 13 13 ASP CA C 13 54.920 0.000 . . . . . . . 49 D CA . 52457 1 116 . 1 . 1 13 13 ASP CB C 13 41.388 0.000 . . . . . . . 49 D CB . 52457 1 117 . 1 . 1 13 13 ASP N N 15 119.910 0.000 . . . . . . . 49 D N . 52457 1 118 . 1 . 1 14 14 ILE H H 1 7.690 0.000 . . . . . . . 50 I HN . 52457 1 119 . 1 . 1 14 14 ILE HA H 1 3.841 0.000 . . . . . . . 50 I HA . 52457 1 120 . 1 . 1 14 14 ILE HB H 1 1.757 0.000 . . . . . . . 50 I HB . 52457 1 121 . 1 . 1 14 14 ILE HG12 H 1 1.319 0.000 . . . . . . . 50 I HG12 . 52457 1 122 . 1 . 1 14 14 ILE HG13 H 1 1.027 0.000 . . . . . . . 50 I HG13 . 52457 1 123 . 1 . 1 14 14 ILE HG21 H 1 0.755 0.000 . . . . . . . 50 I QG2 . 52457 1 124 . 1 . 1 14 14 ILE HG22 H 1 0.755 0.000 . . . . . . . 50 I QG2 . 52457 1 125 . 1 . 1 14 14 ILE HG23 H 1 0.755 0.000 . . . . . . . 50 I QG2 . 52457 1 126 . 1 . 1 14 14 ILE HD11 H 1 0.704 0.000 . . . . . . . 50 I QD1 . 52457 1 127 . 1 . 1 14 14 ILE HD12 H 1 0.704 0.000 . . . . . . . 50 I QD1 . 52457 1 128 . 1 . 1 14 14 ILE HD13 H 1 0.704 0.000 . . . . . . . 50 I QD1 . 52457 1 129 . 1 . 1 14 14 ILE CA C 13 62.143 0.000 . . . . . . . 50 I CA . 52457 1 130 . 1 . 1 14 14 ILE CB C 13 38.491 0.000 . . . . . . . 50 I CB . 52457 1 131 . 1 . 1 14 14 ILE CG1 C 13 27.651 0.013 . . . . . . . 50 I CG1 . 52457 1 132 . 1 . 1 14 14 ILE CG2 C 13 17.617 0.000 . . . . . . . 50 I CG2 . 52457 1 133 . 1 . 1 14 14 ILE CD1 C 13 13.187 0.000 . . . . . . . 50 I CD1 . 52457 1 134 . 1 . 1 14 14 ILE N N 15 119.633 0.000 . . . . . . . 50 I N . 52457 1 135 . 1 . 1 15 15 GLU H H 1 8.181 0.000 . . . . . . . 51 E HN . 52457 1 136 . 1 . 1 15 15 GLU HA H 1 4.024 0.000 . . . . . . . 51 E HA . 52457 1 137 . 1 . 1 15 15 GLU HB2 H 1 1.834 0.000 . . . . . . . 51 E HB2 . 52457 1 138 . 1 . 1 15 15 GLU HB3 H 1 1.832 0.000 . . . . . . . 51 E HB3 . 52457 1 139 . 1 . 1 15 15 GLU HG2 H 1 2.165 0.000 . . . . . . . 51 E HG2 . 52457 1 140 . 1 . 1 15 15 GLU HG3 H 1 2.118 0.000 . . . . . . . 51 E HG3 . 52457 1 141 . 1 . 1 15 15 GLU CA C 13 57.397 0.000 . . . . . . . 51 E CA . 52457 1 142 . 1 . 1 15 15 GLU CB C 13 29.819 0.000 . . . . . . . 51 E CB . 52457 1 143 . 1 . 1 15 15 GLU CG C 13 36.363 0.009 . . . . . . . 51 E CG . 52457 1 144 . 1 . 1 15 15 GLU N N 15 122.357 0.000 . . . . . . . 51 E N . 52457 1 145 . 1 . 1 16 16 GLN H H 1 7.972 0.000 . . . . . . . 52 Q HN . 52457 1 146 . 1 . 1 16 16 GLN HA H 1 4.101 0.000 . . . . . . . 52 Q HA . 52457 1 147 . 1 . 1 16 16 GLN HB2 H 1 1.779 0.000 . . . . . . . 52 Q HB2 . 52457 1 148 . 1 . 1 16 16 GLN HB3 H 1 1.841 0.000 . . . . . . . 52 Q HB3 . 52457 1 149 . 1 . 1 16 16 GLN HG2 H 1 2.078 0.000 . . . . . . . 52 Q HG2 . 52457 1 150 . 1 . 1 16 16 GLN HG3 H 1 2.082 0.000 . . . . . . . 52 Q HG3 . 52457 1 151 . 1 . 1 16 16 GLN CA C 13 56.197 0.000 . . . . . . . 52 Q CA . 52457 1 152 . 1 . 1 16 16 GLN CB C 13 29.166 0.006 . . . . . . . 52 Q CB . 52457 1 153 . 1 . 1 16 16 GLN CG C 13 33.623 0.000 . . . . . . . 52 Q CG . 52457 1 154 . 1 . 1 16 16 GLN N N 15 119.236 0.000 . . . . . . . 52 Q N . 52457 1 155 . 1 . 1 17 17 TRP H H 1 7.849 0.000 . . . . . . . 53 W HN . 52457 1 156 . 1 . 1 17 17 TRP HA H 1 4.496 0.000 . . . . . . . 53 W HA . 52457 1 157 . 1 . 1 17 17 TRP HB2 H 1 3.042 0.000 . . . . . . . 53 W HB2 . 52457 1 158 . 1 . 1 17 17 TRP HB3 H 1 3.034 0.000 . . . . . . . 53 W HB3 . 52457 1 159 . 1 . 1 17 17 TRP HD1 H 1 6.965 0.000 . . . . . . . 53 W HD1 . 52457 1 160 . 1 . 1 17 17 TRP HE1 H 1 6.965 0.000 . . . . . . . 53 W HE1 . 52457 1 161 . 1 . 1 17 17 TRP HE3 H 1 7.405 0.000 . . . . . . . 53 W HE3 . 52457 1 162 . 1 . 1 17 17 TRP HZ2 H 1 7.314 0.000 . . . . . . . 53 W HZ2 . 52457 1 163 . 1 . 1 17 17 TRP HZ3 H 1 6.953 0.000 . . . . . . . 53 W HZ3 . 52457 1 164 . 1 . 1 17 17 TRP HH2 H 1 7.055 0.000 . . . . . . . 53 W HH2 . 52457 1 165 . 1 . 1 17 17 TRP CA C 13 57.300 0.000 . . . . . . . 53 W CA . 52457 1 166 . 1 . 1 17 17 TRP CB C 13 29.750 0.000 . . . . . . . 53 W CB . 52457 1 167 . 1 . 1 17 17 TRP CD1 C 13 126.836 0.000 . . . . . . . 53 W CD1 . 52457 1 168 . 1 . 1 17 17 TRP CE3 C 13 120.754 0.000 . . . . . . . 53 W CE3 . 52457 1 169 . 1 . 1 17 17 TRP CZ2 C 13 114.438 0.000 . . . . . . . 53 W CZ2 . 52457 1 170 . 1 . 1 17 17 TRP CZ3 C 13 121.832 0.000 . . . . . . . 53 W CZ3 . 52457 1 171 . 1 . 1 17 17 TRP CH2 C 13 124.472 0.000 . . . . . . . 53 W CH2 . 52457 1 172 . 1 . 1 17 17 TRP N N 15 120.789 0.000 . . . . . . . 53 W N . 52457 1 173 . 1 . 1 18 18 PHE H H 1 7.834 0.000 . . . . . . . 54 F HN . 52457 1 174 . 1 . 1 18 18 PHE HA H 1 4.552 0.000 . . . . . . . 54 F HA . 52457 1 175 . 1 . 1 18 18 PHE HB2 H 1 3.007 0.000 . . . . . . . 54 F HB2 . 52457 1 176 . 1 . 1 18 18 PHE HB3 H 1 2.817 0.000 . . . . . . . 54 F HB3 . 52457 1 177 . 1 . 1 18 18 PHE HE1 H 1 7.097 0.000 . . . . . . . 54 F QE . 52457 1 178 . 1 . 1 18 18 PHE HE2 H 1 7.097 0.000 . . . . . . . 54 F QE . 52457 1 179 . 1 . 1 18 18 PHE CA C 13 57.601 0.000 . . . . . . . 54 F CA . 52457 1 180 . 1 . 1 18 18 PHE CB C 13 39.666 0.000 . . . . . . . 54 F CB . 52457 1 181 . 1 . 1 18 18 PHE CE1 C 13 69.394 0.000 . . . . . . . 54 F CE1 . 52457 1 182 . 1 . 1 18 18 PHE N N 15 120.077 0.000 . . . . . . . 54 F N . 52457 1 183 . 1 . 1 19 19 THR H H 1 7.832 0.000 . . . . . . . 55 T HN . 52457 1 184 . 1 . 1 19 19 THR HA H 1 4.229 0.000 . . . . . . . 55 T HA . 52457 1 185 . 1 . 1 19 19 THR HB H 1 4.095 0.000 . . . . . . . 55 T HB . 52457 1 186 . 1 . 1 19 19 THR HG1 H 1 1.077 0.000 . . . . . . . 55 T HG1 . 52457 1 187 . 1 . 1 19 19 THR HG21 H 1 1.085 0.000 . . . . . . . 55 T QG2 . 52457 1 188 . 1 . 1 19 19 THR HG22 H 1 1.085 0.000 . . . . . . . 55 T QG2 . 52457 1 189 . 1 . 1 19 19 THR HG23 H 1 1.085 0.000 . . . . . . . 55 T QG2 . 52457 1 190 . 1 . 1 19 19 THR CA C 13 61.568 0.000 . . . . . . . 55 T CA . 52457 1 191 . 1 . 1 19 19 THR CB C 13 70.064 0.000 . . . . . . . 55 T CB . 52457 1 192 . 1 . 1 19 19 THR CG2 C 13 21.504 0.000 . . . . . . . 55 T CG2 . 52457 1 193 . 1 . 1 19 19 THR N N 15 115.146 0.000 . . . . . . . 55 T N . 52457 1 194 . 1 . 1 20 20 GLU H H 1 8.263 0.000 . . . . . . . 56 E HN . 52457 1 195 . 1 . 1 20 20 GLU HA H 1 4.233 0.000 . . . . . . . 56 E HA . 52457 1 196 . 1 . 1 20 20 GLU HB2 H 1 2.027 0.000 . . . . . . . 56 E HB2 . 52457 1 197 . 1 . 1 20 20 GLU HB3 H 1 1.823 0.000 . . . . . . . 56 E HB3 . 52457 1 198 . 1 . 1 20 20 GLU HG2 H 1 2.188 0.000 . . . . . . . 56 E HG2 . 52457 1 199 . 1 . 1 20 20 GLU HG3 H 1 2.181 0.000 . . . . . . . 56 E HG3 . 52457 1 200 . 1 . 1 20 20 GLU CA C 13 56.372 0.000 . . . . . . . 56 E CA . 52457 1 201 . 1 . 1 20 20 GLU CB C 13 30.671 0.000 . . . . . . . 56 E CB . 52457 1 202 . 1 . 1 20 20 GLU CG C 13 36.379 0.000 . . . . . . . 56 E CG . 52457 1 203 . 1 . 1 20 20 GLU N N 15 123.242 0.000 . . . . . . . 56 E N . 52457 1 204 . 1 . 1 21 21 ASP H H 1 7.919 0.000 . . . . . . . 57 D HN . 52457 1 205 . 1 . 1 21 21 ASP HA H 1 4.276 0.000 . . . . . . . 57 D HA . 52457 1 206 . 1 . 1 21 21 ASP HB2 H 1 2.572 0.000 . . . . . . . 57 D HB2 . 52457 1 207 . 1 . 1 21 21 ASP HB3 H 1 2.465 0.000 . . . . . . . 57 D HB3 . 52457 1 208 . 1 . 1 21 21 ASP CA C 13 55.968 0.000 . . . . . . . 57 D CA . 52457 1 209 . 1 . 1 21 21 ASP CB C 13 42.287 0.009 . . . . . . . 57 D CB . 52457 1 210 . 1 . 1 21 21 ASP N N 15 126.839 0.000 . . . . . . . 57 D N . 52457 1 stop_ save_