################################### # 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 18822 _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' . . . 18822 1 2 '2D 1H-1H TOCSY' . . . 18822 1 3 '2D 1H-1H NOESY' . . . 18822 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 ASP HA H 1 4.734 0.02 . 1 . . . A 1 ASP HA . 18822 1 2 . 1 1 1 1 ASP HB2 H 1 2.929 0.02 . 2 . . . A 1 ASP HB2 . 18822 1 3 . 1 1 1 1 ASP HB3 H 1 2.834 0.02 . 2 . . . A 1 ASP HB3 . 18822 1 4 . 1 1 1 1 ASP H H 1 8.138 0.02 . 1 . . . A 1 ASP H1 . 18822 1 5 . 1 1 1 1 ASP N N 15 123.280 0.20 . 1 . . . A 1 ASP N . 18822 1 6 . 1 1 2 2 ILE H H 1 8.372 0.02 . 1 . . . A 2 ILE H . 18822 1 7 . 1 1 2 2 ILE HA H 1 3.987 0.02 . 1 . . . A 2 ILE HA . 18822 1 8 . 1 1 2 2 ILE HB H 1 1.931 0.02 . 1 . . . A 2 ILE HB . 18822 1 9 . 1 1 2 2 ILE HG12 H 1 1.311 0.02 . 2 . . . A 2 ILE HG12 . 18822 1 10 . 1 1 2 2 ILE HG13 H 1 1.612 0.02 . 2 . . . A 2 ILE HG13 . 18822 1 11 . 1 1 2 2 ILE CA C 13 63.570 0.20 . 1 . . . A 2 ILE CA . 18822 1 12 . 1 1 3 3 GLY H H 1 8.410 0.02 . 1 . . . A 3 GLY H . 18822 1 13 . 1 1 3 3 GLY HA2 H 1 3.871 0.02 . 2 . . . A 3 GLY HA2 . 18822 1 14 . 1 1 3 3 GLY HA3 H 1 3.894 0.02 . 2 . . . A 3 GLY HA3 . 18822 1 15 . 1 1 3 3 GLY CA C 13 46.820 0.20 . 1 . . . A 3 GLY CA . 18822 1 16 . 1 1 3 3 GLY N N 15 107.813 0.20 . 1 . . . A 3 GLY N . 18822 1 17 . 1 1 4 4 MET H H 1 8.039 0.02 . 1 . . . A 4 MET H . 18822 1 18 . 1 1 4 4 MET HA H 1 4.237 0.02 . 1 . . . A 4 MET HA . 18822 1 19 . 1 1 4 4 MET HB2 H 1 2.146 0.02 . 2 . . . A 4 MET HB2 . 18822 1 20 . 1 1 4 4 MET HB3 H 1 2.146 0.02 . 2 . . . A 4 MET HB3 . 18822 1 21 . 1 1 4 4 MET HG2 H 1 2.668 0.02 . 2 . . . A 4 MET HG2 . 18822 1 22 . 1 1 4 4 MET HG3 H 1 2.552 0.02 . 2 . . . A 4 MET HG3 . 18822 1 23 . 1 1 4 4 MET CA C 13 57.960 0.20 . 1 . . . A 4 MET CA . 18822 1 24 . 1 1 4 4 MET N N 15 120.990 0.20 . 1 . . . A 4 MET N . 18822 1 25 . 1 1 5 5 GLY H H 1 8.199 0.02 . 1 . . . A 5 GLY H . 18822 1 26 . 1 1 5 5 GLY HA2 H 1 3.920 0.02 . 2 . . . A 5 GLY HA2 . 18822 1 27 . 1 1 5 5 GLY HA3 H 1 3.920 0.02 . 2 . . . A 5 GLY HA3 . 18822 1 28 . 1 1 5 5 GLY CA C 13 47.690 0.20 . 1 . . . A 5 GLY CA . 18822 1 29 . 1 1 5 5 GLY N N 15 106.894 0.20 . 1 . . . A 5 GLY N . 18822 1 30 . 1 1 6 6 VAL H H 1 8.268 0.02 . 1 . . . A 6 VAL H . 18822 1 31 . 1 1 6 6 VAL HA H 1 3.754 0.02 . 1 . . . A 6 VAL HA . 18822 1 32 . 1 1 6 6 VAL HB H 1 2.197 0.02 . 1 . . . A 6 VAL HB . 18822 1 33 . 1 1 6 6 VAL HG11 H 1 1.031 0.02 . 2 . . . A 6 VAL HG11 . 18822 1 34 . 1 1 6 6 VAL HG12 H 1 1.031 0.02 . 2 . . . A 6 VAL HG12 . 18822 1 35 . 1 1 6 6 VAL HG13 H 1 1.031 0.02 . 2 . . . A 6 VAL HG13 . 18822 1 36 . 1 1 6 6 VAL HG21 H 1 1.126 0.02 . 2 . . . A 6 VAL HG21 . 18822 1 37 . 1 1 6 6 VAL HG22 H 1 1.126 0.02 . 2 . . . A 6 VAL HG22 . 18822 1 38 . 1 1 6 6 VAL HG23 H 1 1.126 0.02 . 2 . . . A 6 VAL HG23 . 18822 1 39 . 1 1 6 6 VAL CA C 13 66.470 0.20 . 1 . . . A 6 VAL CA . 18822 1 40 . 1 1 6 6 VAL N N 15 115.379 0.20 . 1 . . . A 6 VAL N . 18822 1 41 . 1 1 7 7 THR H H 1 7.706 0.02 . 1 . . . A 7 THR H . 18822 1 42 . 1 1 7 7 THR HA H 1 3.964 0.02 . 1 . . . A 7 THR HA . 18822 1 43 . 1 1 7 7 THR HB H 1 3.936 0.02 . 1 . . . A 7 THR HB . 18822 1 44 . 1 1 7 7 THR HG21 H 1 1.269 0.02 . 1 . . . A 7 THR HG21 . 18822 1 45 . 1 1 7 7 THR HG22 H 1 1.269 0.02 . 1 . . . A 7 THR HG22 . 18822 1 46 . 1 1 7 7 THR HG23 H 1 1.269 0.02 . 1 . . . A 7 THR HG23 . 18822 1 47 . 1 1 7 7 THR CA C 13 68.370 0.20 . 1 . . . A 7 THR CA . 18822 1 48 . 1 1 7 7 THR N N 15 115.692 0.20 . 1 . . . A 7 THR N . 18822 1 49 . 1 1 8 8 TYR H H 1 8.100 0.02 . 1 . . . A 8 TYR H . 18822 1 50 . 1 1 8 8 TYR HA H 1 4.209 0.02 . 1 . . . A 8 TYR HA . 18822 1 51 . 1 1 8 8 TYR HB2 H 1 3.211 0.02 . 2 . . . A 8 TYR HB2 . 18822 1 52 . 1 1 8 8 TYR HB3 H 1 3.211 0.02 . 2 . . . A 8 TYR HB3 . 18822 1 53 . 1 1 8 8 TYR CA C 13 61.670 0.20 . 1 . . . A 8 TYR CA . 18822 1 54 . 1 1 8 8 TYR N N 15 120.854 0.20 . 1 . . . A 8 TYR N . 18822 1 55 . 1 1 9 9 LEU H H 1 8.006 0.02 . 1 . . . A 9 LEU H . 18822 1 56 . 1 1 9 9 LEU HA H 1 3.965 0.02 . 1 . . . A 9 LEU HA . 18822 1 57 . 1 1 9 9 LEU HB2 H 1 1.987 0.02 . 2 . . . A 9 LEU HB2 . 18822 1 58 . 1 1 9 9 LEU HB3 H 1 1.609 0.02 . 2 . . . A 9 LEU HB3 . 18822 1 59 . 1 1 9 9 LEU HG H 1 1.580 0.02 . 1 . . . A 9 LEU HG . 18822 1 60 . 1 1 9 9 LEU HD11 H 1 0.980 0.02 . 2 . . . A 9 LEU HD11 . 18822 1 61 . 1 1 9 9 LEU HD12 H 1 0.980 0.02 . 2 . . . A 9 LEU HD12 . 18822 1 62 . 1 1 9 9 LEU HD13 H 1 0.980 0.02 . 2 . . . A 9 LEU HD13 . 18822 1 63 . 1 1 9 9 LEU HD21 H 1 0.980 0.02 . 2 . . . A 9 LEU HD21 . 18822 1 64 . 1 1 9 9 LEU HD22 H 1 0.980 0.02 . 2 . . . A 9 LEU HD22 . 18822 1 65 . 1 1 9 9 LEU HD23 H 1 0.980 0.02 . 2 . . . A 9 LEU HD23 . 18822 1 66 . 1 1 9 9 LEU CA C 13 58.090 0.20 . 1 . . . A 9 LEU CA . 18822 1 67 . 1 1 9 9 LEU N N 15 117.686 0.20 . 1 . . . A 9 LEU N . 18822 1 68 . 1 1 10 10 ALA H H 1 8.320 0.02 . 1 . . . A 10 ALA H . 18822 1 69 . 1 1 10 10 ALA HA H 1 4.072 0.02 . 1 . . . A 10 ALA HA . 18822 1 70 . 1 1 10 10 ALA HB1 H 1 1.574 0.02 . 1 . . . A 10 ALA HB1 . 18822 1 71 . 1 1 10 10 ALA HB2 H 1 1.574 0.02 . 1 . . . A 10 ALA HB2 . 18822 1 72 . 1 1 10 10 ALA HB3 H 1 1.574 0.02 . 1 . . . A 10 ALA HB3 . 18822 1 73 . 1 1 10 10 ALA CA C 13 55.460 0.20 . 1 . . . A 10 ALA CA . 18822 1 74 . 1 1 10 10 ALA N N 15 121.286 0.20 . 1 . . . A 10 ALA N . 18822 1 75 . 1 1 11 11 LEU H H 1 8.158 0.02 . 1 . . . A 11 LEU H . 18822 1 76 . 1 1 11 11 LEU HA H 1 4.053 0.02 . 1 . . . A 11 LEU HA . 18822 1 77 . 1 1 11 11 LEU HB2 H 1 1.929 0.02 . 2 . . . A 11 LEU HB2 . 18822 1 78 . 1 1 11 11 LEU HB3 H 1 1.868 0.02 . 2 . . . A 11 LEU HB3 . 18822 1 79 . 1 1 11 11 LEU HG H 1 1.578 0.02 . 1 . . . A 11 LEU HG . 18822 1 80 . 1 1 11 11 LEU HD11 H 1 0.924 0.02 . 2 . . . A 11 LEU HD11 . 18822 1 81 . 1 1 11 11 LEU HD12 H 1 0.924 0.02 . 2 . . . A 11 LEU HD12 . 18822 1 82 . 1 1 11 11 LEU HD13 H 1 0.924 0.02 . 2 . . . A 11 LEU HD13 . 18822 1 83 . 1 1 11 11 LEU HD21 H 1 0.924 0.02 . 2 . . . A 11 LEU HD21 . 18822 1 84 . 1 1 11 11 LEU HD22 H 1 0.924 0.02 . 2 . . . A 11 LEU HD22 . 18822 1 85 . 1 1 11 11 LEU HD23 H 1 0.924 0.02 . 2 . . . A 11 LEU HD23 . 18822 1 86 . 1 1 11 11 LEU CA C 13 61.490 0.20 . 1 . . . A 11 LEU CA . 18822 1 87 . 1 1 11 11 LEU N N 15 119.311 0.20 . 1 . . . A 11 LEU N . 18822 1 88 . 1 1 12 12 LEU H H 1 8.211 0.02 . 1 . . . A 12 LEU H . 18822 1 89 . 1 1 12 12 LEU HA H 1 3.979 0.02 . 1 . . . A 12 LEU HA . 18822 1 90 . 1 1 12 12 LEU HB2 H 1 1.735 0.02 . 2 . . . A 12 LEU HB2 . 18822 1 91 . 1 1 12 12 LEU HB3 H 1 1.567 0.02 . 2 . . . A 12 LEU HB3 . 18822 1 92 . 1 1 12 12 LEU HD11 H 1 0.822 0.02 . 2 . . . A 12 LEU HD11 . 18822 1 93 . 1 1 12 12 LEU HD12 H 1 0.822 0.02 . 2 . . . A 12 LEU HD12 . 18822 1 94 . 1 1 12 12 LEU HD13 H 1 0.822 0.02 . 2 . . . A 12 LEU HD13 . 18822 1 95 . 1 1 12 12 LEU HD21 H 1 0.822 0.02 . 2 . . . A 12 LEU HD21 . 18822 1 96 . 1 1 12 12 LEU HD22 H 1 0.822 0.02 . 2 . . . A 12 LEU HD22 . 18822 1 97 . 1 1 12 12 LEU HD23 H 1 0.822 0.02 . 2 . . . A 12 LEU HD23 . 18822 1 98 . 1 1 12 12 LEU CA C 13 58.090 0.20 . 1 . . . A 12 LEU CA . 18822 1 99 . 1 1 12 12 LEU N N 15 119.405 0.20 . 1 . . . A 12 LEU N . 18822 1 100 . 1 1 13 13 ALA H H 1 8.353 0.02 . 1 . . . A 13 ALA H . 18822 1 101 . 1 1 13 13 ALA HA H 1 3.996 0.02 . 1 . . . A 13 ALA HA . 18822 1 102 . 1 1 13 13 ALA HB1 H 1 1.544 0.02 . 1 . . . A 13 ALA HB1 . 18822 1 103 . 1 1 13 13 ALA HB2 H 1 1.544 0.02 . 1 . . . A 13 ALA HB2 . 18822 1 104 . 1 1 13 13 ALA HB3 H 1 1.544 0.02 . 1 . . . A 13 ALA HB3 . 18822 1 105 . 1 1 13 13 ALA CA C 13 55.060 0.20 . 1 . . . A 13 ALA CA . 18822 1 106 . 1 1 13 13 ALA N N 15 120.690 0.20 . 1 . . . A 13 ALA N . 18822 1 107 . 1 1 14 14 ALA H H 1 8.140 0.02 . 1 . . . A 14 ALA H . 18822 1 108 . 1 1 14 14 ALA HA H 1 4.007 0.02 . 1 . . . A 14 ALA HA . 18822 1 109 . 1 1 14 14 ALA HB1 H 1 1.447 0.02 . 1 . . . A 14 ALA HB1 . 18822 1 110 . 1 1 14 14 ALA HB2 H 1 1.447 0.02 . 1 . . . A 14 ALA HB2 . 18822 1 111 . 1 1 14 14 ALA HB3 H 1 1.447 0.02 . 1 . . . A 14 ALA HB3 . 18822 1 112 . 1 1 14 14 ALA CA C 13 55.070 0.20 . 1 . . . A 14 ALA CA . 18822 1 113 . 1 1 14 14 ALA N N 15 119.292 0.20 . 1 . . . A 14 ALA N . 18822 1 114 . 1 1 15 15 PHE H H 1 8.272 0.02 . 1 . . . A 15 PHE H . 18822 1 115 . 1 1 15 15 PHE HA H 1 4.352 0.02 . 1 . . . A 15 PHE HA . 18822 1 116 . 1 1 15 15 PHE HB2 H 1 3.262 0.02 . 2 . . . A 15 PHE HB2 . 18822 1 117 . 1 1 15 15 PHE HB3 H 1 3.200 0.02 . 2 . . . A 15 PHE HB3 . 18822 1 118 . 1 1 15 15 PHE CA C 13 60.070 0.20 . 1 . . . A 15 PHE CA . 18822 1 119 . 1 1 15 15 PHE N N 15 119.448 0.20 . 1 . . . A 15 PHE N . 18822 1 120 . 1 1 16 16 LYS H H 1 7.959 0.02 . 1 . . . A 16 LYS H . 18822 1 121 . 1 1 16 16 LYS HA H 1 4.262 0.02 . 1 . . . A 16 LYS HA . 18822 1 122 . 1 1 16 16 LYS HB2 H 1 1.997 0.02 . 2 . . . A 16 LYS HB2 . 18822 1 123 . 1 1 16 16 LYS HB3 H 1 1.997 0.02 . 2 . . . A 16 LYS HB3 . 18822 1 124 . 1 1 16 16 LYS HD2 H 1 1.624 0.02 . 2 . . . A 16 LYS HD2 . 18822 1 125 . 1 1 16 16 LYS HD3 H 1 1.704 0.02 . 2 . . . A 16 LYS HD3 . 18822 1 126 . 1 1 16 16 LYS HE2 H 1 2.931 0.02 . 2 . . . A 16 LYS HE2 . 18822 1 127 . 1 1 16 16 LYS HE3 H 1 2.931 0.02 . 2 . . . A 16 LYS HE3 . 18822 1 128 . 1 1 16 16 LYS CA C 13 55.890 0.20 . 1 . . . A 16 LYS CA . 18822 1 129 . 1 1 16 16 LYS N N 15 116.153 0.20 . 1 . . . A 16 LYS N . 18822 1 130 . 1 1 17 17 VAL H H 1 7.991 0.02 . 1 . . . A 17 VAL H . 18822 1 131 . 1 1 17 17 VAL HA H 1 4.001 0.02 . 1 . . . A 17 VAL HA . 18822 1 132 . 1 1 17 17 VAL HB H 1 2.239 0.02 . 1 . . . A 17 VAL HB . 18822 1 133 . 1 1 17 17 VAL HG11 H 1 0.974 0.02 . 2 . . . A 17 VAL HG11 . 18822 1 134 . 1 1 17 17 VAL HG12 H 1 0.974 0.02 . 2 . . . A 17 VAL HG12 . 18822 1 135 . 1 1 17 17 VAL HG13 H 1 0.974 0.02 . 2 . . . A 17 VAL HG13 . 18822 1 136 . 1 1 17 17 VAL HG21 H 1 1.063 0.02 . 2 . . . A 17 VAL HG21 . 18822 1 137 . 1 1 17 17 VAL HG22 H 1 1.063 0.02 . 2 . . . A 17 VAL HG22 . 18822 1 138 . 1 1 17 17 VAL HG23 H 1 1.063 0.02 . 2 . . . A 17 VAL HG23 . 18822 1 139 . 1 1 17 17 VAL CA C 13 63.540 0.20 . 1 . . . A 17 VAL CA . 18822 1 140 . 1 1 17 17 VAL N N 15 116.676 0.20 . 1 . . . A 17 VAL N . 18822 1 141 . 1 1 18 18 ARG H H 1 8.075 0.02 . 1 . . . A 18 ARG H . 18822 1 142 . 1 1 18 18 ARG HA H 1 4.414 0.02 . 1 . . . A 18 ARG HA . 18822 1 143 . 1 1 18 18 ARG HB2 H 1 1.938 0.02 . 2 . . . A 18 ARG HB2 . 18822 1 144 . 1 1 18 18 ARG HB3 H 1 1.938 0.02 . 2 . . . A 18 ARG HB3 . 18822 1 145 . 1 1 18 18 ARG HG2 H 1 1.767 0.02 . 2 . . . A 18 ARG HG2 . 18822 1 146 . 1 1 18 18 ARG HG3 H 1 1.634 0.02 . 2 . . . A 18 ARG HG3 . 18822 1 147 . 1 1 18 18 ARG HD2 H 1 3.169 0.02 . 2 . . . A 18 ARG HD2 . 18822 1 148 . 1 1 18 18 ARG HD3 H 1 3.169 0.02 . 2 . . . A 18 ARG HD3 . 18822 1 149 . 1 1 18 18 ARG HE H 1 7.477 0.02 . 1 . . . A 18 ARG HE . 18822 1 150 . 1 1 18 18 ARG CA C 13 58.030 0.20 . 1 . . . A 18 ARG CA . 18822 1 151 . 1 1 18 18 ARG N N 15 120.422 0.20 . 1 . . . A 18 ARG N . 18822 1 152 . 1 1 19 19 PRO HA H 1 4.370 0.02 . 1 . . . A 19 PRO HA . 18822 1 153 . 1 1 19 19 PRO HB2 H 1 2.129 0.02 . 2 . . . A 19 PRO HB2 . 18822 1 154 . 1 1 19 19 PRO HB3 H 1 2.291 0.02 . 2 . . . A 19 PRO HB3 . 18822 1 155 . 1 1 19 19 PRO HG3 H 1 1.917 0.02 . 2 . . . A 19 PRO HG3 . 18822 1 156 . 1 1 19 19 PRO HD2 H 1 3.689 0.02 . 2 . . . A 19 PRO HD2 . 18822 1 157 . 1 1 19 19 PRO HD3 H 1 3.642 0.02 . 2 . . . A 19 PRO HD3 . 18822 1 158 . 1 1 19 19 PRO CA C 13 65.240 0.20 . 1 . . . A 19 PRO CA . 18822 1 159 . 1 1 20 20 THR H H 1 7.520 0.02 . 1 . . . A 20 THR H . 18822 1 160 . 1 1 20 20 THR HA H 1 4.254 0.02 . 1 . . . A 20 THR HA . 18822 1 161 . 1 1 20 20 THR HB H 1 4.020 0.02 . 1 . . . A 20 THR HB . 18822 1 162 . 1 1 20 20 THR HG21 H 1 1.244 0.02 . 1 . . . A 20 THR HG1 . 18822 1 163 . 1 1 20 20 THR HG22 H 1 1.244 0.02 . 1 . . . A 20 THR HG1 . 18822 1 164 . 1 1 20 20 THR HG23 H 1 1.244 0.02 . 1 . . . A 20 THR HG1 . 18822 1 165 . 1 1 20 20 THR CA C 13 63.960 0.20 . 1 . . . A 20 THR CA . 18822 1 166 . 1 1 20 20 THR N N 15 111.614 0.20 . 1 . . . A 20 THR N . 18822 1 167 . 1 1 21 21 PHE H H 1 8.065 0.02 . 1 . . . A 21 PHE H . 18822 1 168 . 1 1 21 21 PHE HA H 1 4.381 0.02 . 1 . . . A 21 PHE HA . 18822 1 169 . 1 1 21 21 PHE HB2 H 1 3.200 0.02 . 2 . . . A 21 PHE HB2 . 18822 1 170 . 1 1 21 21 PHE HB3 H 1 3.171 0.02 . 2 . . . A 21 PHE HB3 . 18822 1 171 . 1 1 21 21 PHE CA C 13 59.890 0.20 . 1 . . . A 21 PHE CA . 18822 1 172 . 1 1 21 21 PHE N N 15 121.158 0.20 . 1 . . . A 21 PHE N . 18822 1 173 . 1 1 22 22 ALA H H 1 8.161 0.02 . 1 . . . A 22 ALA H . 18822 1 174 . 1 1 22 22 ALA HA H 1 4.027 0.02 . 1 . . . A 22 ALA HA . 18822 1 175 . 1 1 22 22 ALA HB1 H 1 1.483 0.02 . 1 . . . A 22 ALA HB1 . 18822 1 176 . 1 1 22 22 ALA HB2 H 1 1.483 0.02 . 1 . . . A 22 ALA HB2 . 18822 1 177 . 1 1 22 22 ALA HB3 H 1 1.483 0.02 . 1 . . . A 22 ALA HB3 . 18822 1 178 . 1 1 22 22 ALA CA C 13 54.630 0.20 . 1 . . . A 22 ALA CA . 18822 1 179 . 1 1 22 22 ALA N N 15 120.586 0.20 . 1 . . . A 22 ALA N . 18822 1 180 . 1 1 23 23 ALA H H 1 7.955 0.02 . 1 . . . A 23 ALA H . 18822 1 181 . 1 1 23 23 ALA HA H 1 4.036 0.02 . 1 . . . A 23 ALA HA . 18822 1 182 . 1 1 23 23 ALA HB1 H 1 1.516 0.02 . 1 . . . A 23 ALA HB1 . 18822 1 183 . 1 1 23 23 ALA HB2 H 1 1.516 0.02 . 1 . . . A 23 ALA HB2 . 18822 1 184 . 1 1 23 23 ALA HB3 H 1 1.516 0.02 . 1 . . . A 23 ALA HB3 . 18822 1 185 . 1 1 23 23 ALA CA C 13 54.720 0.20 . 1 . . . A 23 ALA CA . 18822 1 186 . 1 1 23 23 ALA N N 15 118.530 0.20 . 1 . . . A 23 ALA N . 18822 1 187 . 1 1 24 24 GLY H H 1 7.990 0.02 . 1 . . . A 24 GLY H . 18822 1 188 . 1 1 24 24 GLY HA2 H 1 3.816 0.02 . 2 . . . A 24 GLY HA2 . 18822 1 189 . 1 1 24 24 GLY HA3 H 1 3.816 0.02 . 2 . . . A 24 GLY HA3 . 18822 1 190 . 1 1 24 24 GLY CA C 13 46.650 0.20 . 1 . . . A 24 GLY CA . 18822 1 191 . 1 1 24 24 GLY N N 15 103.400 0.20 . 1 . . . A 24 GLY N . 18822 1 192 . 1 1 25 25 LEU H H 1 7.650 0.02 . 1 . . . A 25 LEU H . 18822 1 193 . 1 1 25 25 LEU HA H 1 4.154 0.02 . 1 . . . A 25 LEU HA . 18822 1 194 . 1 1 25 25 LEU HB2 H 1 1.821 0.02 . 2 . . . A 25 LEU HB2 . 18822 1 195 . 1 1 25 25 LEU HB3 H 1 1.821 0.02 . 2 . . . A 25 LEU HB3 . 18822 1 196 . 1 1 25 25 LEU HG H 1 1.529 0.02 . 1 . . . A 25 LEU HG . 18822 1 197 . 1 1 25 25 LEU HD11 H 1 0.847 0.02 . 2 . . . A 25 LEU HD11 . 18822 1 198 . 1 1 25 25 LEU HD12 H 1 0.847 0.02 . 2 . . . A 25 LEU HD12 . 18822 1 199 . 1 1 25 25 LEU HD13 H 1 0.847 0.02 . 2 . . . A 25 LEU HD13 . 18822 1 200 . 1 1 25 25 LEU HD21 H 1 0.847 0.02 . 2 . . . A 25 LEU HD21 . 18822 1 201 . 1 1 25 25 LEU HD22 H 1 0.847 0.02 . 2 . . . A 25 LEU HD22 . 18822 1 202 . 1 1 25 25 LEU HD23 H 1 0.847 0.02 . 2 . . . A 25 LEU HD23 . 18822 1 203 . 1 1 25 25 LEU CA C 13 56.550 0.20 . 1 . . . A 25 LEU CA . 18822 1 204 . 1 1 25 25 LEU N N 15 118.196 0.20 . 1 . . . A 25 LEU N . 18822 1 205 . 1 1 26 26 LEU H H 1 7.638 0.02 . 1 . . . A 26 LEU H . 18822 1 206 . 1 1 26 26 LEU HA H 1 4.256 0.02 . 1 . . . A 26 LEU HA . 18822 1 207 . 1 1 26 26 LEU HB2 H 1 1.774 0.02 . 2 . . . A 26 LEU HB2 . 18822 1 208 . 1 1 26 26 LEU HB3 H 1 1.627 0.02 . 2 . . . A 26 LEU HB3 . 18822 1 209 . 1 1 26 26 LEU HD11 H 1 0.884 0.02 . 2 . . . A 26 LEU HD11 . 18822 1 210 . 1 1 26 26 LEU HD12 H 1 0.884 0.02 . 2 . . . A 26 LEU HD12 . 18822 1 211 . 1 1 26 26 LEU HD13 H 1 0.884 0.02 . 2 . . . A 26 LEU HD13 . 18822 1 212 . 1 1 26 26 LEU HD21 H 1 0.927 0.02 . 2 . . . A 26 LEU HD21 . 18822 1 213 . 1 1 26 26 LEU HD22 H 1 0.927 0.02 . 2 . . . A 26 LEU HD22 . 18822 1 214 . 1 1 26 26 LEU HD23 H 1 0.927 0.02 . 2 . . . A 26 LEU HD23 . 18822 1 215 . 1 1 26 26 LEU CA C 13 55.730 0.20 . 1 . . . A 26 LEU CA . 18822 1 216 . 1 1 26 26 LEU N N 15 116.901 0.20 . 1 . . . A 26 LEU N . 18822 1 217 . 1 1 27 27 LEU H H 1 7.673 0.02 . 1 . . . A 27 LEU H . 18822 1 218 . 1 1 27 27 LEU HA H 1 4.338 0.02 . 1 . . . A 27 LEU HA . 18822 1 219 . 1 1 27 27 LEU HB2 H 1 1.752 0.02 . 2 . . . A 27 LEU HB2 . 18822 1 220 . 1 1 27 27 LEU HB3 H 1 1.642 0.02 . 2 . . . A 27 LEU HB3 . 18822 1 221 . 1 1 27 27 LEU HD11 H 1 0.900 0.02 . 2 . . . A 27 LEU HD11 . 18822 1 222 . 1 1 27 27 LEU HD12 H 1 0.900 0.02 . 2 . . . A 27 LEU HD12 . 18822 1 223 . 1 1 27 27 LEU HD13 H 1 0.900 0.02 . 2 . . . A 27 LEU HD13 . 18822 1 224 . 1 1 27 27 LEU HD21 H 1 0.916 0.02 . 2 . . . A 27 LEU HD21 . 18822 1 225 . 1 1 27 27 LEU HD22 H 1 0.916 0.02 . 2 . . . A 27 LEU HD22 . 18822 1 226 . 1 1 27 27 LEU HD23 H 1 0.916 0.02 . 2 . . . A 27 LEU HD23 . 18822 1 227 . 1 1 27 27 LEU CA C 13 54.950 0.20 . 1 . . . A 27 LEU CA . 18822 1 228 . 1 1 27 27 LEU N N 15 117.617 0.20 . 1 . . . A 27 LEU N . 18822 1 229 . 1 1 28 28 ARG H H 1 7.653 0.02 . 1 . . . A 28 ARG H . 18822 1 230 . 1 1 28 28 ARG HB3 H 1 1.948 0.02 . 2 . . . A 28 ARG HB3 . 18822 1 231 . 1 1 28 28 ARG N N 15 119.190 0.20 . 1 . . . A 28 ARG N . 18822 1 stop_ save_