################################### # 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 34567 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 34567 1 2 '2D 1H-1H TOCSY' . . . 34567 1 3 '2D 1H-13C HSQC aliphatic' . . . 34567 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 ARG HA H 1 3.705 . . . . . . . A 28 ARG HA . 34567 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.968 . . . . . . . A 28 ARG HB2 . 34567 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.814 . . . . . . . A 28 ARG HB3 . 34567 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.724 . . . . . . . A 28 ARG HG2 . 34567 1 5 . 1 . 1 1 1 ARG HD2 H 1 3.227 . . . . . . . A 28 ARG HD2 . 34567 1 6 . 1 . 1 1 1 ARG CA C 13 55.647 . . . . . . . A 28 ARG CA . 34567 1 7 . 1 . 1 1 1 ARG CB C 13 32.717 . . . . . . . A 28 ARG CB . 34567 1 8 . 1 . 1 1 1 ARG CG C 13 26.190 . . . . . . . A 28 ARG CG . 34567 1 9 . 1 . 1 1 1 ARG CD C 13 42.586 . . . . . . . A 28 ARG CD . 34567 1 10 . 1 . 1 2 2 ARG H H 1 7.752 . . . . . . . A 29 ARG H . 34567 1 11 . 1 . 1 2 2 ARG HA H 1 3.705 . . . . . . . A 29 ARG HA . 34567 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.967 . . . . . . . A 29 ARG HB2 . 34567 1 13 . 1 . 1 2 2 ARG HB3 H 1 1.814 . . . . . . . A 29 ARG HB3 . 34567 1 14 . 1 . 1 2 2 ARG HG2 H 1 1.724 . . . . . . . A 29 ARG HG2 . 34567 1 15 . 1 . 1 2 2 ARG HD2 H 1 3.228 . . . . . . . A 29 ARG HD2 . 34567 1 16 . 1 . 1 2 2 ARG CA C 13 55.647 . . . . . . . A 29 ARG CA . 34567 1 17 . 1 . 1 2 2 ARG CB C 13 32.717 . . . . . . . A 29 ARG CB . 34567 1 18 . 1 . 1 2 2 ARG CG C 13 26.190 . . . . . . . A 29 ARG CG . 34567 1 19 . 1 . 1 2 2 ARG CD C 13 42.586 . . . . . . . A 29 ARG CD . 34567 1 20 . 1 . 1 3 3 CYS H H 1 8.307 . . . . . . . A 30 CYS H . 34567 1 21 . 1 . 1 3 3 CYS HA H 1 4.405 . . . . . . . A 30 CYS HA . 34567 1 22 . 1 . 1 3 3 CYS HB2 H 1 2.982 . . . . . . . A 30 CYS HB2 . 34567 1 23 . 1 . 1 3 3 CYS HB3 H 1 3.047 . . . . . . . A 30 CYS HB3 . 34567 1 24 . 1 . 1 3 3 CYS CA C 13 58.840 . . . . . . . A 30 CYS CA . 34567 1 25 . 1 . 1 3 3 CYS CB C 13 26.124 . . . . . . . A 30 CYS CB . 34567 1 26 . 1 . 1 4 4 LEU H H 1 7.727 . . . . . . . A 31 LEU H . 34567 1 27 . 1 . 1 4 4 LEU HA H 1 4.208 . . . . . . . A 31 LEU HA . 34567 1 28 . 1 . 1 4 4 LEU HB2 H 1 1.665 . . . . . . . A 31 LEU HB2 . 34567 1 29 . 1 . 1 4 4 LEU HD11 H 1 0.938 . . . . . . . A 31 LEU HD11 . 34567 1 30 . 1 . 1 4 4 LEU HD12 H 1 0.938 . . . . . . . A 31 LEU HD12 . 34567 1 31 . 1 . 1 4 4 LEU HD13 H 1 0.938 . . . . . . . A 31 LEU HD13 . 34567 1 32 . 1 . 1 4 4 LEU HD21 H 1 0.862 . . . . . . . A 31 LEU HD21 . 34567 1 33 . 1 . 1 4 4 LEU HD22 H 1 0.862 . . . . . . . A 31 LEU HD22 . 34567 1 34 . 1 . 1 4 4 LEU HD23 H 1 0.862 . . . . . . . A 31 LEU HD23 . 34567 1 35 . 1 . 1 4 4 LEU CA C 13 58.031 . . . . . . . A 31 LEU CA . 34567 1 36 . 1 . 1 4 4 LEU CB C 13 41.477 . . . . . . . A 31 LEU CB . 34567 1 37 . 1 . 1 4 4 LEU CD1 C 13 21.858 . . . . . . . A 31 LEU CD1 . 34567 1 38 . 1 . 1 5 5 PHE H H 1 7.730 . . . . . . . A 32 PHE H . 34567 1 39 . 1 . 1 5 5 PHE HA H 1 4.317 . . . . . . . A 32 PHE HA . 34567 1 40 . 1 . 1 5 5 PHE HB2 H 1 3.146 . . . . . . . A 32 PHE HB2 . 34567 1 41 . 1 . 1 5 5 PHE CA C 13 60.128 . . . . . . . A 32 PHE CA . 34567 1 42 . 1 . 1 5 5 PHE CB C 13 37.892 . . . . . . . A 32 PHE CB . 34567 1 43 . 1 . 1 6 6 LEU H H 1 8.000 . . . . . . . A 33 LEU H . 34567 1 44 . 1 . 1 6 6 LEU HA H 1 4.208 . . . . . . . A 33 LEU HA . 34567 1 45 . 1 . 1 6 6 LEU HB2 H 1 1.814 . . . . . . . A 33 LEU HB2 . 34567 1 46 . 1 . 1 6 6 LEU HB3 H 1 1.665 . . . . . . . A 33 LEU HB3 . 34567 1 47 . 1 . 1 6 6 LEU HD11 H 1 0.967 . . . . . . . A 33 LEU HD11 . 34567 1 48 . 1 . 1 6 6 LEU HD12 H 1 0.967 . . . . . . . A 33 LEU HD12 . 34567 1 49 . 1 . 1 6 6 LEU HD13 H 1 0.967 . . . . . . . A 33 LEU HD13 . 34567 1 50 . 1 . 1 6 6 LEU CA C 13 58.069 . . . . . . . A 33 LEU CA . 34567 1 51 . 1 . 1 6 6 LEU CB C 13 41.165 . . . . . . . A 33 LEU CB . 34567 1 52 . 1 . 1 6 6 LEU CD1 C 13 22.341 . . . . . . . A 33 LEU CD1 . 34567 1 53 . 1 . 1 6 6 LEU CD2 C 13 21.785 . . . . . . . A 33 LEU CD2 . 34567 1 54 . 1 . 1 7 7 SER H H 1 7.883 . . . . . . . A 34 SER H . 34567 1 55 . 1 . 1 7 7 SER HA H 1 4.273 . . . . . . . A 34 SER HA . 34567 1 56 . 1 . 1 7 7 SER HB2 H 1 4.126 . . . . . . . A 34 SER HB2 . 34567 1 57 . 1 . 1 7 7 SER HB3 H 1 3.970 . . . . . . . A 34 SER HB3 . 34567 1 58 . 1 . 1 7 7 SER CA C 13 57.596 . . . . . . . A 34 SER CA . 34567 1 59 . 1 . 1 7 7 SER CB C 13 62.235 . . . . . . . A 34 SER CB . 34567 1 60 . 1 . 1 8 8 LEU H H 1 7.947 . . . . . . . A 35 LEU H . 34567 1 61 . 1 . 1 8 8 LEU HA H 1 4.268 . . . . . . . A 35 LEU HA . 34567 1 62 . 1 . 1 8 8 LEU HB2 H 1 1.695 . . . . . . . A 35 LEU HB2 . 34567 1 63 . 1 . 1 8 8 LEU HD11 H 1 0.936 . . . . . . . A 35 LEU HD11 . 34567 1 64 . 1 . 1 8 8 LEU HD12 H 1 0.936 . . . . . . . A 35 LEU HD12 . 34567 1 65 . 1 . 1 8 8 LEU HD13 H 1 0.936 . . . . . . . A 35 LEU HD13 . 34567 1 66 . 1 . 1 8 8 LEU HD21 H 1 0.882 . . . . . . . A 35 LEU HD21 . 34567 1 67 . 1 . 1 8 8 LEU HD22 H 1 0.882 . . . . . . . A 35 LEU HD22 . 34567 1 68 . 1 . 1 8 8 LEU HD23 H 1 0.882 . . . . . . . A 35 LEU HD23 . 34567 1 69 . 1 . 1 8 8 LEU CA C 13 57.309 . . . . . . . A 35 LEU CA . 34567 1 70 . 1 . 1 8 8 LEU CB C 13 41.238 . . . . . . . A 35 LEU CB . 34567 1 71 . 1 . 1 8 8 LEU CD2 C 13 22.606 . . . . . . . A 35 LEU CD2 . 34567 1 72 . 1 . 1 9 9 PHE H H 1 8.423 . . . . . . . A 36 PHE H . 34567 1 73 . 1 . 1 9 9 PHE HA H 1 4.332 . . . . . . . A 36 PHE HA . 34567 1 74 . 1 . 1 9 9 PHE HB2 H 1 3.079 . . . . . . . A 36 PHE HB2 . 34567 1 75 . 1 . 1 9 9 PHE HB3 H 1 3.024 . . . . . . . A 36 PHE HB3 . 34567 1 76 . 1 . 1 9 9 PHE CA C 13 60.119 . . . . . . . A 36 PHE CA . 34567 1 77 . 1 . 1 9 9 PHE CB C 13 38.132 . . . . . . . A 36 PHE CB . 34567 1 78 . 1 . 1 10 10 SER H H 1 8.015 . . . . . . . A 37 SER H . 34567 1 79 . 1 . 1 10 10 SER HA H 1 4.274 . . . . . . . A 37 SER HA . 34567 1 80 . 1 . 1 10 10 SER HB2 H 1 4.101 . . . . . . . A 37 SER HB2 . 34567 1 81 . 1 . 1 10 10 SER HB3 H 1 3.990 . . . . . . . A 37 SER HB3 . 34567 1 82 . 1 . 1 10 10 SER CA C 13 57.596 . . . . . . . A 37 SER CA . 34567 1 83 . 1 . 1 10 10 SER CB C 13 62.199 . . . . . . . A 37 SER CB . 34567 1 84 . 1 . 1 11 11 PHE H H 1 7.752 . . . . . . . A 38 PHE H . 34567 1 85 . 1 . 1 11 11 PHE HA H 1 4.270 . . . . . . . A 38 PHE HA . 34567 1 86 . 1 . 1 11 11 PHE HB2 H 1 3.297 . . . . . . . A 38 PHE HB2 . 34567 1 87 . 1 . 1 11 11 PHE CA C 13 61.220 . . . . . . . A 38 PHE CA . 34567 1 88 . 1 . 1 11 11 PHE CB C 13 38.127 . . . . . . . A 38 PHE CB . 34567 1 89 . 1 . 1 12 12 LEU H H 1 8.203 . . . . . . . A 39 LEU H . 34567 1 90 . 1 . 1 12 12 LEU HA H 1 3.914 . . . . . . . A 39 LEU HA . 34567 1 91 . 1 . 1 12 12 LEU HB2 H 1 1.979 . . . . . . . A 39 LEU HB2 . 34567 1 92 . 1 . 1 12 12 LEU HB3 H 1 1.470 . . . . . . . A 39 LEU HB3 . 34567 1 93 . 1 . 1 12 12 LEU HD11 H 1 0.928 . . . . . . . A 39 LEU HD11 . 34567 1 94 . 1 . 1 12 12 LEU HD12 H 1 0.928 . . . . . . . A 39 LEU HD12 . 34567 1 95 . 1 . 1 12 12 LEU HD13 H 1 0.928 . . . . . . . A 39 LEU HD13 . 34567 1 96 . 1 . 1 12 12 LEU CA C 13 57.399 . . . . . . . A 39 LEU CA . 34567 1 97 . 1 . 1 12 12 LEU CB C 13 40.756 . . . . . . . A 39 LEU CB . 34567 1 98 . 1 . 1 12 12 LEU CD1 C 13 23.881 . . . . . . . A 39 LEU CD1 . 34567 1 99 . 1 . 1 13 13 ILE H H 1 8.029 . . . . . . . A 40 ILE H . 34567 1 100 . 1 . 1 13 13 ILE HA H 1 3.766 . . . . . . . A 40 ILE HA . 34567 1 101 . 1 . 1 13 13 ILE HB H 1 1.977 . . . . . . . A 40 ILE HB . 34567 1 102 . 1 . 1 13 13 ILE HG12 H 1 1.514 . . . . . . . A 40 ILE HG12 . 34567 1 103 . 1 . 1 13 13 ILE HG13 H 1 1.063 . . . . . . . A 40 ILE HG13 . 34567 1 104 . 1 . 1 13 13 ILE HG21 H 1 0.858 . . . . . . . A 40 ILE HG21 . 34567 1 105 . 1 . 1 13 13 ILE HG22 H 1 0.858 . . . . . . . A 40 ILE HG22 . 34567 1 106 . 1 . 1 13 13 ILE HG23 H 1 0.858 . . . . . . . A 40 ILE HG23 . 34567 1 107 . 1 . 1 13 13 ILE HD11 H 1 0.709 . . . . . . . A 40 ILE HD11 . 34567 1 108 . 1 . 1 13 13 ILE HD12 H 1 0.709 . . . . . . . A 40 ILE HD12 . 34567 1 109 . 1 . 1 13 13 ILE HD13 H 1 0.709 . . . . . . . A 40 ILE HD13 . 34567 1 110 . 1 . 1 13 13 ILE CA C 13 63.770 . . . . . . . A 40 ILE CA . 34567 1 111 . 1 . 1 13 13 ILE CB C 13 36.614 . . . . . . . A 40 ILE CB . 34567 1 112 . 1 . 1 13 13 ILE CG1 C 13 27.397 . . . . . . . A 40 ILE CG1 . 34567 1 113 . 1 . 1 13 13 ILE CG2 C 13 15.546 . . . . . . . A 40 ILE CG2 . 34567 1 114 . 1 . 1 13 13 ILE CD1 C 13 10.693 . . . . . . . A 40 ILE CD1 . 34567 1 115 . 1 . 1 14 14 VAL H H 1 7.887 . . . . . . . A 41 VAL H . 34567 1 116 . 1 . 1 14 14 VAL HA H 1 3.663 . . . . . . . A 41 VAL HA . 34567 1 117 . 1 . 1 14 14 VAL HB H 1 2.112 . . . . . . . A 41 VAL HB . 34567 1 118 . 1 . 1 14 14 VAL HG11 H 1 1.070 . . . . . . . A 41 VAL HG11 . 34567 1 119 . 1 . 1 14 14 VAL HG12 H 1 1.070 . . . . . . . A 41 VAL HG12 . 34567 1 120 . 1 . 1 14 14 VAL HG13 H 1 1.070 . . . . . . . A 41 VAL HG13 . 34567 1 121 . 1 . 1 14 14 VAL HG21 H 1 0.914 . . . . . . . A 41 VAL HG21 . 34567 1 122 . 1 . 1 14 14 VAL HG22 H 1 0.914 . . . . . . . A 41 VAL HG22 . 34567 1 123 . 1 . 1 14 14 VAL HG23 H 1 0.914 . . . . . . . A 41 VAL HG23 . 34567 1 124 . 1 . 1 14 14 VAL CA C 13 65.994 . . . . . . . A 41 VAL CA . 34567 1 125 . 1 . 1 14 14 VAL CB C 13 30.982 . . . . . . . A 41 VAL CB . 34567 1 126 . 1 . 1 14 14 VAL CG1 C 13 21.273 . . . . . . . A 41 VAL CG1 . 34567 1 127 . 1 . 1 14 14 VAL CG2 C 13 19.791 . . . . . . . A 41 VAL CG2 . 34567 1 128 . 1 . 1 15 15 ALA H H 1 8.972 . . . . . . . A 42 ALA H . 34567 1 129 . 1 . 1 15 15 ALA HA H 1 3.975 . . . . . . . A 42 ALA HA . 34567 1 130 . 1 . 1 15 15 ALA HB1 H 1 1.165 . . . . . . . A 42 ALA HB1 . 34567 1 131 . 1 . 1 15 15 ALA HB2 H 1 1.165 . . . . . . . A 42 ALA HB2 . 34567 1 132 . 1 . 1 15 15 ALA HB3 H 1 1.165 . . . . . . . A 42 ALA HB3 . 34567 1 133 . 1 . 1 15 15 ALA CA C 13 54.730 . . . . . . . A 42 ALA CA . 34567 1 134 . 1 . 1 15 15 ALA CB C 13 16.353 . . . . . . . A 42 ALA CB . 34567 1 135 . 1 . 1 16 16 GLY H H 1 8.364 . . . . . . . A 43 GLY H . 34567 1 136 . 1 . 1 16 16 GLY HA2 H 1 3.776 . . . . . . . A 43 GLY HA2 . 34567 1 137 . 1 . 1 16 16 GLY HA3 H 1 3.926 . . . . . . . A 43 GLY HA3 . 34567 1 138 . 1 . 1 16 16 GLY CA C 13 46.482 . . . . . . . A 43 GLY CA . 34567 1 139 . 1 . 1 17 17 ALA H H 1 8.520 . . . . . . . A 44 ALA H . 34567 1 140 . 1 . 1 17 17 ALA HA H 1 4.140 . . . . . . . A 44 ALA HA . 34567 1 141 . 1 . 1 17 17 ALA HB1 H 1 1.527 . . . . . . . A 44 ALA HB1 . 34567 1 142 . 1 . 1 17 17 ALA HB2 H 1 1.527 . . . . . . . A 44 ALA HB2 . 34567 1 143 . 1 . 1 17 17 ALA HB3 H 1 1.527 . . . . . . . A 44 ALA HB3 . 34567 1 144 . 1 . 1 17 17 ALA CA C 13 54.759 . . . . . . . A 44 ALA CA . 34567 1 145 . 1 . 1 17 17 ALA CB C 13 16.969 . . . . . . . A 44 ALA CB . 34567 1 146 . 1 . 1 18 18 THR H H 1 8.422 . . . . . . . A 45 THR H . 34567 1 147 . 1 . 1 18 18 THR HA H 1 3.984 . . . . . . . A 45 THR HA . 34567 1 148 . 1 . 1 18 18 THR HB H 1 4.314 . . . . . . . A 45 THR HB . 34567 1 149 . 1 . 1 18 18 THR HG1 H 1 5.097 . . . . . . . A 45 THR HG1 . 34567 1 150 . 1 . 1 18 18 THR HG21 H 1 1.297 . . . . . . . A 45 THR HG21 . 34567 1 151 . 1 . 1 18 18 THR HG22 H 1 1.297 . . . . . . . A 45 THR HG22 . 34567 1 152 . 1 . 1 18 18 THR HG23 H 1 1.297 . . . . . . . A 45 THR HG23 . 34567 1 153 . 1 . 1 18 18 THR CA C 13 66.032 . . . . . . . A 45 THR CA . 34567 1 154 . 1 . 1 18 18 THR CB C 13 68.448 . . . . . . . A 45 THR CB . 34567 1 155 . 1 . 1 18 18 THR CG2 C 13 19.849 . . . . . . . A 45 THR CG2 . 34567 1 156 . 1 . 1 19 19 THR H H 1 8.066 . . . . . . . A 46 THR H . 34567 1 157 . 1 . 1 19 19 THR HA H 1 3.929 . . . . . . . A 46 THR HA . 34567 1 158 . 1 . 1 19 19 THR HB H 1 4.449 . . . . . . . A 46 THR HB . 34567 1 159 . 1 . 1 19 19 THR HG21 H 1 1.277 . . . . . . . A 46 THR HG21 . 34567 1 160 . 1 . 1 19 19 THR HG22 H 1 1.277 . . . . . . . A 46 THR HG22 . 34567 1 161 . 1 . 1 19 19 THR HG23 H 1 1.277 . . . . . . . A 46 THR HG23 . 34567 1 162 . 1 . 1 19 19 THR CA C 13 67.188 . . . . . . . A 46 THR CA . 34567 1 163 . 1 . 1 19 19 THR CB C 13 68.008 . . . . . . . A 46 THR CB . 34567 1 164 . 1 . 1 19 19 THR CG2 C 13 19.445 . . . . . . . A 46 THR CG2 . 34567 1 165 . 1 . 1 20 20 LEU H H 1 8.156 . . . . . . . A 47 LEU H . 34567 1 166 . 1 . 1 20 20 LEU HA H 1 4.108 . . . . . . . A 47 LEU HA . 34567 1 167 . 1 . 1 20 20 LEU HB2 H 1 1.824 . . . . . . . A 47 LEU HB2 . 34567 1 168 . 1 . 1 20 20 LEU HB3 H 1 1.755 . . . . . . . A 47 LEU HB3 . 34567 1 169 . 1 . 1 20 20 LEU HD11 H 1 0.913 . . . . . . . A 47 LEU HD11 . 34567 1 170 . 1 . 1 20 20 LEU HD12 H 1 0.913 . . . . . . . A 47 LEU HD12 . 34567 1 171 . 1 . 1 20 20 LEU HD13 H 1 0.913 . . . . . . . A 47 LEU HD13 . 34567 1 172 . 1 . 1 20 20 LEU CA C 13 61.658 . . . . . . . A 47 LEU CA . 34567 1 173 . 1 . 1 20 20 LEU CB C 13 40.796 . . . . . . . A 47 LEU CB . 34567 1 174 . 1 . 1 20 20 LEU CD1 C 13 21.170 . . . . . . . A 47 LEU CD1 . 34567 1 175 . 1 . 1 21 21 PHE H H 1 8.418 . . . . . . . A 48 PHE H . 34567 1 176 . 1 . 1 21 21 PHE HA H 1 4.110 . . . . . . . A 48 PHE HA . 34567 1 177 . 1 . 1 21 21 PHE HB2 H 1 3.472 . . . . . . . A 48 PHE HB2 . 34567 1 178 . 1 . 1 21 21 PHE HB3 H 1 3.334 . . . . . . . A 48 PHE HB3 . 34567 1 179 . 1 . 1 21 21 PHE CA C 13 61.919 . . . . . . . A 48 PHE CA . 34567 1 180 . 1 . 1 21 21 PHE CB C 13 38.232 . . . . . . . A 48 PHE CB . 34567 1 181 . 1 . 1 22 22 CYS H H 1 8.499 . . . . . . . A 49 CYS H . 34567 1 182 . 1 . 1 22 22 CYS HA H 1 4.162 . . . . . . . A 49 CYS HA . 34567 1 183 . 1 . 1 22 22 CYS HB2 H 1 3.361 . . . . . . . A 49 CYS HB2 . 34567 1 184 . 1 . 1 22 22 CYS HB3 H 1 2.959 . . . . . . . A 49 CYS HB3 . 34567 1 185 . 1 . 1 22 22 CYS CA C 13 63.830 . . . . . . . A 49 CYS CA . 34567 1 186 . 1 . 1 22 22 CYS CB C 13 25.710 . . . . . . . A 49 CYS CB . 34567 1 187 . 1 . 1 23 23 LEU H H 1 8.662 . . . . . . . A 50 LEU H . 34567 1 188 . 1 . 1 23 23 LEU HA H 1 4.094 . . . . . . . A 50 LEU HA . 34567 1 189 . 1 . 1 23 23 LEU HB2 H 1 1.976 . . . . . . . A 50 LEU HB2 . 34567 1 190 . 1 . 1 23 23 LEU HB3 H 1 1.883 . . . . . . . A 50 LEU HB3 . 34567 1 191 . 1 . 1 23 23 LEU HG H 1 1.602 . . . . . . . A 50 LEU HG . 34567 1 192 . 1 . 1 23 23 LEU HD11 H 1 0.879 . . . . . . . A 50 LEU HD11 . 34567 1 193 . 1 . 1 23 23 LEU HD12 H 1 0.879 . . . . . . . A 50 LEU HD12 . 34567 1 194 . 1 . 1 23 23 LEU HD13 H 1 0.879 . . . . . . . A 50 LEU HD13 . 34567 1 195 . 1 . 1 23 23 LEU CA C 13 56.462 . . . . . . . A 50 LEU CA . 34567 1 196 . 1 . 1 23 23 LEU CB C 13 41.202 . . . . . . . A 50 LEU CB . 34567 1 197 . 1 . 1 23 23 LEU CG C 13 26.307 . . . . . . . A 50 LEU CG . 34567 1 198 . 1 . 1 23 23 LEU CD1 C 13 23.642 . . . . . . . A 50 LEU CD1 . 34567 1 199 . 1 . 1 24 24 LEU H H 1 8.409 . . . . . . . A 51 LEU H . 34567 1 200 . 1 . 1 24 24 LEU HA H 1 4.091 . . . . . . . A 51 LEU HA . 34567 1 201 . 1 . 1 24 24 LEU HB2 H 1 1.680 . . . . . . . A 51 LEU HB2 . 34567 1 202 . 1 . 1 24 24 LEU HG H 1 1.253 . . . . . . . A 51 LEU HG . 34567 1 203 . 1 . 1 24 24 LEU HD11 H 1 0.825 . . . . . . . A 51 LEU HD11 . 34567 1 204 . 1 . 1 24 24 LEU HD12 H 1 0.825 . . . . . . . A 51 LEU HD12 . 34567 1 205 . 1 . 1 24 24 LEU HD13 H 1 0.825 . . . . . . . A 51 LEU HD13 . 34567 1 206 . 1 . 1 24 24 LEU HD21 H 1 0.788 . . . . . . . A 51 LEU HD21 . 34567 1 207 . 1 . 1 24 24 LEU HD22 H 1 0.788 . . . . . . . A 51 LEU HD22 . 34567 1 208 . 1 . 1 24 24 LEU HD23 H 1 0.788 . . . . . . . A 51 LEU HD23 . 34567 1 209 . 1 . 1 24 24 LEU CA C 13 57.907 . . . . . . . A 51 LEU CA . 34567 1 210 . 1 . 1 24 24 LEU CB C 13 41.177 . . . . . . . A 51 LEU CB . 34567 1 211 . 1 . 1 24 24 LEU CG C 13 23.818 . . . . . . . A 51 LEU CG . 34567 1 212 . 1 . 1 24 24 LEU CD1 C 13 21.474 . . . . . . . A 51 LEU CD1 . 34567 1 213 . 1 . 1 24 24 LEU CD2 C 13 21.229 . . . . . . . A 51 LEU CD2 . 34567 1 214 . 1 . 1 25 25 HIS H H 1 7.859 . . . . . . . A 52 HIS H . 34567 1 215 . 1 . 1 25 25 HIS HA H 1 4.209 . . . . . . . A 52 HIS HA . 34567 1 216 . 1 . 1 25 25 HIS HB2 H 1 2.793 . . . . . . . A 52 HIS HB2 . 34567 1 217 . 1 . 1 25 25 HIS HB3 H 1 2.476 . . . . . . . A 52 HIS HB3 . 34567 1 218 . 1 . 1 25 25 HIS CA C 13 57.004 . . . . . . . A 52 HIS CA . 34567 1 219 . 1 . 1 25 25 HIS CB C 13 27.502 . . . . . . . A 52 HIS CB . 34567 1 220 . 1 . 1 26 26 PHE H H 1 8.289 . . . . . . . A 53 PHE H . 34567 1 221 . 1 . 1 26 26 PHE HA H 1 4.682 . . . . . . . A 53 PHE HA . 34567 1 222 . 1 . 1 26 26 PHE HB2 H 1 3.319 . . . . . . . A 53 PHE HB2 . 34567 1 223 . 1 . 1 26 26 PHE HB3 H 1 3.180 . . . . . . . A 53 PHE HB3 . 34567 1 224 . 1 . 1 26 26 PHE CB C 13 38.449 . . . . . . . A 53 PHE CB . 34567 1 225 . 1 . 1 27 27 GLY H H 1 7.989 . . . . . . . A 54 GLY H . 34567 1 226 . 1 . 1 27 27 GLY HA2 H 1 3.978 . . . . . . . A 54 GLY HA2 . 34567 1 227 . 1 . 1 27 27 GLY CA C 13 45.131 . . . . . . . A 54 GLY CA . 34567 1 228 . 1 . 1 28 28 VAL H H 1 7.649 . . . . . . . A 55 VAL H . 34567 1 229 . 1 . 1 28 28 VAL HA H 1 4.082 . . . . . . . A 55 VAL HA . 34567 1 230 . 1 . 1 28 28 VAL HB H 1 2.169 . . . . . . . A 55 VAL HB . 34567 1 231 . 1 . 1 28 28 VAL HG11 H 1 0.968 . . . . . . . A 55 VAL HG11 . 34567 1 232 . 1 . 1 28 28 VAL HG12 H 1 0.968 . . . . . . . A 55 VAL HG12 . 34567 1 233 . 1 . 1 28 28 VAL HG13 H 1 0.968 . . . . . . . A 55 VAL HG13 . 34567 1 234 . 1 . 1 28 28 VAL CA C 13 62.580 . . . . . . . A 55 VAL CA . 34567 1 235 . 1 . 1 28 28 VAL CB C 13 31.989 . . . . . . . A 55 VAL CB . 34567 1 236 . 1 . 1 28 28 VAL CG1 C 13 19.447 . . . . . . . A 55 VAL CG1 . 34567 1 237 . 1 . 1 29 29 ILE H H 1 7.521 . . . . . . . A 56 ILE H . 34567 1 238 . 1 . 1 29 29 ILE HA H 1 4.254 . . . . . . . A 56 ILE HA . 34567 1 239 . 1 . 1 29 29 ILE HB H 1 1.894 . . . . . . . A 56 ILE HB . 34567 1 240 . 1 . 1 29 29 ILE HG12 H 1 1.494 . . . . . . . A 56 ILE HG12 . 34567 1 241 . 1 . 1 29 29 ILE HG13 H 1 1.148 . . . . . . . A 56 ILE HG13 . 34567 1 242 . 1 . 1 29 29 ILE HG21 H 1 0.935 . . . . . . . A 56 ILE HG21 . 34567 1 243 . 1 . 1 29 29 ILE HG22 H 1 0.935 . . . . . . . A 56 ILE HG22 . 34567 1 244 . 1 . 1 29 29 ILE HG23 H 1 0.935 . . . . . . . A 56 ILE HG23 . 34567 1 245 . 1 . 1 29 29 ILE HD11 H 1 0.871 . . . . . . . A 56 ILE HD11 . 34567 1 246 . 1 . 1 29 29 ILE HD12 H 1 0.871 . . . . . . . A 56 ILE HD12 . 34567 1 247 . 1 . 1 29 29 ILE HD13 H 1 0.871 . . . . . . . A 56 ILE HD13 . 34567 1 248 . 1 . 1 29 29 ILE CA C 13 60.503 . . . . . . . A 56 ILE CA . 34567 1 249 . 1 . 1 29 29 ILE CB C 13 38.476 . . . . . . . A 56 ILE CB . 34567 1 250 . 1 . 1 29 29 ILE CG1 C 13 26.284 . . . . . . . A 56 ILE CG1 . 34567 1 251 . 1 . 1 29 29 ILE CG2 C 13 16.268 . . . . . . . A 56 ILE CG2 . 34567 1 252 . 1 . 1 29 29 ILE CD1 C 13 11.697 . . . . . . . A 56 ILE CD1 . 34567 1 253 . 1 . 1 30 30 GLY H H 1 7.720 . . . . . . . A 57 GLY H . 34567 1 254 . 1 . 1 30 30 GLY HA2 H 1 4.110 . . . . . . . A 57 GLY HA2 . 34567 1 255 . 1 . 1 30 30 GLY HA3 H 1 3.978 . . . . . . . A 57 GLY HA3 . 34567 1 256 . 1 . 1 30 30 GLY CA C 13 43.742 . . . . . . . A 57 GLY CA . 34567 1 257 . 1 . 1 31 31 PRO HA H 1 4.406 . . . . . . . A 58 PRO HA . 34567 1 258 . 1 . 1 31 31 PRO HB2 H 1 2.208 . . . . . . . A 58 PRO HB2 . 34567 1 259 . 1 . 1 31 31 PRO HB3 H 1 1.987 . . . . . . . A 58 PRO HB3 . 34567 1 260 . 1 . 1 31 31 PRO HD2 H 1 3.618 . . . . . . . A 58 PRO HD2 . 34567 1 261 . 1 . 1 31 31 PRO HD3 H 1 3.489 . . . . . . . A 58 PRO HD3 . 34567 1 262 . 1 . 1 31 31 PRO CA C 13 62.658 . . . . . . . A 58 PRO CA . 34567 1 263 . 1 . 1 31 31 PRO CB C 13 30.980 . . . . . . . A 58 PRO CB . 34567 1 264 . 1 . 1 31 31 PRO CD C 13 48.711 . . . . . . . A 58 PRO CD . 34567 1 265 . 1 . 1 32 32 GLN H H 1 8.088 . . . . . . . A 59 GLN H . 34567 1 266 . 1 . 1 32 32 GLN HA H 1 4.319 . . . . . . . A 59 GLN HA . 34567 1 267 . 1 . 1 32 32 GLN HB2 H 1 2.163 . . . . . . . A 59 GLN HB2 . 34567 1 268 . 1 . 1 32 32 GLN HB3 H 1 1.988 . . . . . . . A 59 GLN HB3 . 34567 1 269 . 1 . 1 32 32 GLN HG2 H 1 2.376 . . . . . . . A 59 GLN HG2 . 34567 1 270 . 1 . 1 32 32 GLN CA C 13 55.203 . . . . . . . A 59 GLN CA . 34567 1 271 . 1 . 1 32 32 GLN CB C 13 28.645 . . . . . . . A 59 GLN CB . 34567 1 272 . 1 . 1 32 32 GLN CG C 13 32.818 . . . . . . . A 59 GLN CG . 34567 1 273 . 1 . 1 33 33 ARG H H 1 7.645 . . . . . . . A 60 ARG H . 34567 1 274 . 1 . 1 33 33 ARG HA H 1 4.220 . . . . . . . A 60 ARG HA . 34567 1 275 . 1 . 1 33 33 ARG HB2 H 1 1.876 . . . . . . . A 60 ARG HB2 . 34567 1 276 . 1 . 1 33 33 ARG HB3 H 1 1.743 . . . . . . . A 60 ARG HB3 . 34567 1 277 . 1 . 1 33 33 ARG HG2 H 1 1.627 . . . . . . . A 60 ARG HG2 . 34567 1 278 . 1 . 1 33 33 ARG HD2 H 1 3.183 . . . . . . . A 60 ARG HD2 . 34567 1 279 . 1 . 1 33 33 ARG CA C 13 56.388 . . . . . . . A 60 ARG CA . 34567 1 280 . 1 . 1 33 33 ARG CB C 13 30.849 . . . . . . . A 60 ARG CB . 34567 1 281 . 1 . 1 33 33 ARG CG C 13 26.123 . . . . . . . A 60 ARG CG . 34567 1 282 . 1 . 1 33 33 ARG CD C 13 42.607 . . . . . . . A 60 ARG CD . 34567 1 stop_ save_