################################### # 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 51644 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NaK2K d18' _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-13C HMQC' . . . 51644 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 . . 51644 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 12 12 VAL HG11 H 1 0.924 0.001 . 1 . . 144 . . 26 VAL HG11 . 51644 1 2 . 1 . 1 12 12 VAL HG12 H 1 0.924 0.001 . 1 . . 144 . . 26 VAL HG12 . 51644 1 3 . 1 . 1 12 12 VAL HG13 H 1 0.924 0.001 . 1 . . 144 . . 26 VAL HG13 . 51644 1 4 . 1 . 1 12 12 VAL HG21 H 1 1.098 0.001 . 1 . . 198 . . 26 VAL HG21 . 51644 1 5 . 1 . 1 12 12 VAL HG22 H 1 1.098 0.001 . 1 . . 198 . . 26 VAL HG22 . 51644 1 6 . 1 . 1 12 12 VAL HG23 H 1 1.098 0.001 . 1 . . 198 . . 26 VAL HG23 . 51644 1 7 . 1 . 1 12 12 VAL CG1 C 13 21.546 0.015 . 1 . . 145 . . 26 VAL CG1 . 51644 1 8 . 1 . 1 12 12 VAL CG2 C 13 23.291 0.033 . 1 . . 199 . . 26 VAL CG2 . 51644 1 9 . 1 . 1 13 13 LEU HD11 H 1 0.879 0.001 . 1 . . 186 . . 27 LEU HD11 . 51644 1 10 . 1 . 1 13 13 LEU HD12 H 1 0.879 0.001 . 1 . . 186 . . 27 LEU HD12 . 51644 1 11 . 1 . 1 13 13 LEU HD13 H 1 0.879 0.001 . 1 . . 186 . . 27 LEU HD13 . 51644 1 12 . 1 . 1 13 13 LEU HD21 H 1 0.953 0.001 . 1 . . 152 . . 27 LEU HD21 . 51644 1 13 . 1 . 1 13 13 LEU HD22 H 1 0.953 0.001 . 1 . . 152 . . 27 LEU HD22 . 51644 1 14 . 1 . 1 13 13 LEU HD23 H 1 0.953 0.001 . 1 . . 152 . . 27 LEU HD23 . 51644 1 15 . 1 . 1 13 13 LEU CD1 C 13 25.202 0.024 . 1 . . 187 . . 27 LEU CD1 . 51644 1 16 . 1 . 1 13 13 LEU CD2 C 13 23.017 0.015 . 1 . . 153 . . 27 LEU CD2 . 51644 1 17 . 1 . 1 15 15 VAL HG11 H 1 0.832 0.002 . 1 . . 137 . . 29 VAL HG11 . 51644 1 18 . 1 . 1 15 15 VAL HG12 H 1 0.832 0.002 . 1 . . 137 . . 29 VAL HG12 . 51644 1 19 . 1 . 1 15 15 VAL HG13 H 1 0.832 0.002 . 1 . . 137 . . 29 VAL HG13 . 51644 1 20 . 1 . 1 15 15 VAL HG21 H 1 1.088 0.007 . 1 . . 154 . . 29 VAL HG21 . 51644 1 21 . 1 . 1 15 15 VAL HG22 H 1 1.088 0.007 . 1 . . 154 . . 29 VAL HG22 . 51644 1 22 . 1 . 1 15 15 VAL HG23 H 1 1.088 0.007 . 1 . . 154 . . 29 VAL HG23 . 51644 1 23 . 1 . 1 15 15 VAL CG1 C 13 21.296 0.021 . 1 . . 200 . . 29 VAL CG1 . 51644 1 24 . 1 . 1 15 15 VAL CG2 C 13 23.337 0.019 . 1 . . 155 . . 29 VAL CG2 . 51644 1 25 . 1 . 1 16 16 LEU HD11 H 1 0.791 0.001 . 1 . . 194 . . 30 LEU HD11 . 51644 1 26 . 1 . 1 16 16 LEU HD12 H 1 0.791 0.001 . 1 . . 194 . . 30 LEU HD12 . 51644 1 27 . 1 . 1 16 16 LEU HD13 H 1 0.791 0.001 . 1 . . 194 . . 30 LEU HD13 . 51644 1 28 . 1 . 1 16 16 LEU HD21 H 1 0.756 0.001 . 1 . . 146 . . 30 LEU HD21 . 51644 1 29 . 1 . 1 16 16 LEU HD22 H 1 0.756 0.001 . 1 . . 146 . . 30 LEU HD22 . 51644 1 30 . 1 . 1 16 16 LEU HD23 H 1 0.756 0.001 . 1 . . 146 . . 30 LEU HD23 . 51644 1 31 . 1 . 1 16 16 LEU CD1 C 13 26.052 0.013 . 1 . . 195 . . 30 LEU CD1 . 51644 1 32 . 1 . 1 16 16 LEU CD2 C 13 22.308 0.011 . 1 . . 147 . . 30 LEU CD2 . 51644 1 33 . 1 . 1 18 18 ILE HD11 H 1 0.194 0.001 . 1 . . 103 . . 32 ILE HD11 . 51644 1 34 . 1 . 1 18 18 ILE HD12 H 1 0.194 0.001 . 1 . . 103 . . 32 ILE HD12 . 51644 1 35 . 1 . 1 18 18 ILE HD13 H 1 0.194 0.001 . 1 . . 103 . . 32 ILE HD13 . 51644 1 36 . 1 . 1 18 18 ILE CD1 C 13 10.566 0.015 . 1 . . 104 . . 32 ILE CD1 . 51644 1 37 . 1 . 1 19 19 LEU HD11 H 1 0.781 0.002 . 1 . . 180 . . 33 LEU HD11 . 51644 1 38 . 1 . 1 19 19 LEU HD12 H 1 0.781 0.002 . 1 . . 180 . . 33 LEU HD12 . 51644 1 39 . 1 . 1 19 19 LEU HD13 H 1 0.781 0.002 . 1 . . 180 . . 33 LEU HD13 . 51644 1 40 . 1 . 1 19 19 LEU HD21 H 1 0.757 0.001 . 1 . . 158 . . 33 LEU HD21 . 51644 1 41 . 1 . 1 19 19 LEU HD22 H 1 0.757 0.001 . 1 . . 158 . . 33 LEU HD22 . 51644 1 42 . 1 . 1 19 19 LEU HD23 H 1 0.757 0.001 . 1 . . 158 . . 33 LEU HD23 . 51644 1 43 . 1 . 1 19 19 LEU CD1 C 13 24.982 0.009 . 1 . . 181 . . 33 LEU CD1 . 51644 1 44 . 1 . 1 19 19 LEU CD2 C 13 22.958 0.011 . 1 . . 159 . . 33 LEU CD2 . 51644 1 45 . 1 . 1 21 21 LEU HD11 H 1 0.844 0.001 . 1 . . 148 . . 35 LEU HD11 . 51644 1 46 . 1 . 1 21 21 LEU HD12 H 1 0.844 0.001 . 1 . . 148 . . 35 LEU HD12 . 51644 1 47 . 1 . 1 21 21 LEU HD13 H 1 0.844 0.001 . 1 . . 148 . . 35 LEU HD13 . 51644 1 48 . 1 . 1 21 21 LEU HD21 H 1 0.735 0.001 . 1 . . 188 . . 35 LEU HD21 . 51644 1 49 . 1 . 1 21 21 LEU HD22 H 1 0.735 0.001 . 1 . . 188 . . 35 LEU HD22 . 51644 1 50 . 1 . 1 21 21 LEU HD23 H 1 0.735 0.001 . 1 . . 188 . . 35 LEU HD23 . 51644 1 51 . 1 . 1 21 21 LEU CD1 C 13 22.418 0.014 . 1 . . 149 . . 35 LEU CD1 . 51644 1 52 . 1 . 1 21 21 LEU CD2 C 13 25.451 0.029 . 1 . . 189 . . 35 LEU CD2 . 51644 1 53 . 1 . 1 22 22 ILE HD11 H 1 0.732 0.002 . 1 . . 115 . . 36 ILE HD11 . 51644 1 54 . 1 . 1 22 22 ILE HD12 H 1 0.732 0.002 . 1 . . 115 . . 36 ILE HD12 . 51644 1 55 . 1 . 1 22 22 ILE HD13 H 1 0.732 0.002 . 1 . . 115 . . 36 ILE HD13 . 51644 1 56 . 1 . 1 22 22 ILE CD1 C 13 13.291 0.021 . 1 . . 116 . . 36 ILE CD1 . 51644 1 57 . 1 . 1 26 26 ILE HD11 H 1 0.771 0.002 . 1 . . 111 . . 40 ILE HD11 . 51644 1 58 . 1 . 1 26 26 ILE HD12 H 1 0.771 0.002 . 1 . . 111 . . 40 ILE HD12 . 51644 1 59 . 1 . 1 26 26 ILE HD13 H 1 0.771 0.002 . 1 . . 111 . . 40 ILE HD13 . 51644 1 60 . 1 . 1 26 26 ILE CD1 C 13 13.771 0.008 . 1 . . 112 . . 40 ILE CD1 . 51644 1 61 . 1 . 1 31 31 VAL HG11 H 1 0.147 . . 1 . . 125 . . 45 VAL HG11 . 51644 1 62 . 1 . 1 31 31 VAL HG12 H 1 0.147 . . 1 . . 125 . . 45 VAL HG12 . 51644 1 63 . 1 . 1 31 31 VAL HG13 H 1 0.147 . . 1 . . 125 . . 45 VAL HG13 . 51644 1 64 . 1 . 1 31 31 VAL HG21 H 1 0.648 . . 1 . . 131 . . 45 VAL HG21 . 51644 1 65 . 1 . 1 31 31 VAL HG22 H 1 0.648 . . 1 . . 131 . . 45 VAL HG22 . 51644 1 66 . 1 . 1 31 31 VAL HG23 H 1 0.648 . . 1 . . 131 . . 45 VAL HG23 . 51644 1 67 . 1 . 1 31 31 VAL CG1 C 13 22.264 . . 1 . . 126 . . 45 VAL CG1 . 51644 1 68 . 1 . 1 31 31 VAL CG2 C 13 20.895 . . 1 . . 132 . . 45 VAL CG2 . 51644 1 69 . 1 . 1 34 34 LEU HD11 H 1 0.369 . . 1 . . 168 . . 48 LEU HD11 . 51644 1 70 . 1 . 1 34 34 LEU HD12 H 1 0.369 . . 1 . . 168 . . 48 LEU HD12 . 51644 1 71 . 1 . 1 34 34 LEU HD13 H 1 0.369 . . 1 . . 168 . . 48 LEU HD13 . 51644 1 72 . 1 . 1 34 34 LEU HD21 H 1 0.549 . . 1 . . 129 . . 48 LEU HD21 . 51644 1 73 . 1 . 1 34 34 LEU HD22 H 1 0.549 . . 1 . . 129 . . 48 LEU HD22 . 51644 1 74 . 1 . 1 34 34 LEU HD23 H 1 0.549 . . 1 . . 129 . . 48 LEU HD23 . 51644 1 75 . 1 . 1 34 34 LEU CD1 C 13 24.555 . . 1 . . 169 . . 48 LEU CD1 . 51644 1 76 . 1 . 1 34 34 LEU CD2 C 13 22.664 . . 1 . . 130 . . 48 LEU CD2 . 51644 1 77 . 1 . 1 37 37 ILE HD11 H 1 0.893 0.003 . 1 . . 121 . . 51 ILE HD11 . 51644 1 78 . 1 . 1 37 37 ILE HD12 H 1 0.893 0.003 . 1 . . 121 . . 51 ILE HD12 . 51644 1 79 . 1 . 1 37 37 ILE HD13 H 1 0.893 0.003 . 1 . . 121 . . 51 ILE HD13 . 51644 1 80 . 1 . 1 37 37 ILE CD1 C 13 13.134 0.005 . 1 . . 122 . . 51 ILE CD1 . 51644 1 81 . 1 . 1 40 40 LEU HD11 H 1 0.905 0.001 . 1 . . 150 . . 54 LEU HD11 . 51644 1 82 . 1 . 1 40 40 LEU HD12 H 1 0.905 0.001 . 1 . . 150 . . 54 LEU HD12 . 51644 1 83 . 1 . 1 40 40 LEU HD13 H 1 0.905 0.001 . 1 . . 150 . . 54 LEU HD13 . 51644 1 84 . 1 . 1 40 40 LEU HD21 H 1 0.881 0.001 . 1 . . 196 . . 54 LEU HD21 . 51644 1 85 . 1 . 1 40 40 LEU HD22 H 1 0.881 0.001 . 1 . . 196 . . 54 LEU HD22 . 51644 1 86 . 1 . 1 40 40 LEU HD23 H 1 0.881 0.001 . 1 . . 196 . . 54 LEU HD23 . 51644 1 87 . 1 . 1 40 40 LEU CD1 C 13 22.636 0.023 . 1 . . 151 . . 54 LEU CD1 . 51644 1 88 . 1 . 1 40 40 LEU CD2 C 13 26.199 0.021 . 1 . . 197 . . 54 LEU CD2 . 51644 1 89 . 1 . 1 44 44 VAL HG11 H 1 0.884 0.001 . 1 . . 140 . . 58 VAL HG11 . 51644 1 90 . 1 . 1 44 44 VAL HG12 H 1 0.884 0.001 . 1 . . 140 . . 58 VAL HG12 . 51644 1 91 . 1 . 1 44 44 VAL HG13 H 1 0.884 0.001 . 1 . . 140 . . 58 VAL HG13 . 51644 1 92 . 1 . 1 44 44 VAL HG21 H 1 1.235 0.003 . 1 . . 160 . . 58 VAL HG21 . 51644 1 93 . 1 . 1 44 44 VAL HG22 H 1 1.235 0.003 . 1 . . 160 . . 58 VAL HG22 . 51644 1 94 . 1 . 1 44 44 VAL HG23 H 1 1.235 0.003 . 1 . . 160 . . 58 VAL HG23 . 51644 1 95 . 1 . 1 44 44 VAL CG1 C 13 21.203 0.03 . 1 . . 141 . . 58 VAL CG1 . 51644 1 96 . 1 . 1 44 44 VAL CG2 C 13 23.869 0.018 . 1 . . 161 . . 58 VAL CG2 . 51644 1 97 . 1 . 1 45 45 VAL HG11 H 1 0.712 0.001 . 1 . . 174 . . 59 VAL HG11 . 51644 1 98 . 1 . 1 45 45 VAL HG12 H 1 0.712 0.001 . 1 . . 174 . . 59 VAL HG12 . 51644 1 99 . 1 . 1 45 45 VAL HG13 H 1 0.712 0.001 . 1 . . 174 . . 59 VAL HG13 . 51644 1 100 . 1 . 1 45 45 VAL HG21 H 1 0.974 0.001 . 1 . . 201 . . 59 VAL HG21 . 51644 1 101 . 1 . 1 45 45 VAL HG22 H 1 0.974 0.001 . 1 . . 201 . . 59 VAL HG22 . 51644 1 102 . 1 . 1 45 45 VAL HG23 H 1 0.974 0.001 . 1 . . 201 . . 59 VAL HG23 . 51644 1 103 . 1 . 1 45 45 VAL CG1 C 13 24.242 0.023 . 1 . . 175 . . 59 VAL CG1 . 51644 1 104 . 1 . 1 45 45 VAL CG2 C 13 23.053 0.025 . 1 . . 202 . . 59 VAL CG2 . 51644 1 105 . 1 . 1 47 47 LEU HD11 H 1 0.410 0.0 . 1 . . 170 . . 61 LEU HD11 . 51644 1 106 . 1 . 1 47 47 LEU HD12 H 1 0.410 0.0 . 1 . . 170 . . 61 LEU HD12 . 51644 1 107 . 1 . 1 47 47 LEU HD13 H 1 0.410 0.0 . 1 . . 170 . . 61 LEU HD13 . 51644 1 108 . 1 . 1 47 47 LEU HD21 H 1 0.216 0.001 . 1 . . 127 . . 61 LEU HD21 . 51644 1 109 . 1 . 1 47 47 LEU HD22 H 1 0.216 0.001 . 1 . . 127 . . 61 LEU HD22 . 51644 1 110 . 1 . 1 47 47 LEU HD23 H 1 0.216 0.001 . 1 . . 127 . . 61 LEU HD23 . 51644 1 111 . 1 . 1 47 47 LEU CD1 C 13 25.922 0.01 . 1 . . 171 . . 61 LEU CD1 . 51644 1 112 . 1 . 1 47 47 LEU CD2 C 13 22.701 0.012 . 1 . . 128 . . 61 LEU CD2 . 51644 1 113 . 1 . 1 50 50 VAL HG11 H 1 0.092 0.001 . 1 . . 207 . . 64 VAL HG11 . 51644 1 114 . 1 . 1 50 50 VAL HG12 H 1 0.092 0.001 . 1 . . 207 . . 64 VAL HG12 . 51644 1 115 . 1 . 1 50 50 VAL HG13 H 1 0.092 0.001 . 1 . . 207 . . 64 VAL HG13 . 51644 1 116 . 1 . 1 50 50 VAL HG21 H 1 0.856 0.001 . 1 . . 205 . . 64 VAL HG21 . 51644 1 117 . 1 . 1 50 50 VAL HG22 H 1 0.856 0.001 . 1 . . 205 . . 64 VAL HG22 . 51644 1 118 . 1 . 1 50 50 VAL HG23 H 1 0.856 0.001 . 1 . . 205 . . 64 VAL HG23 . 51644 1 119 . 1 . 1 50 50 VAL CG1 C 13 20.991 0.011 . 1 . . 208 . . 64 VAL CG1 . 51644 1 120 . 1 . 1 50 50 VAL CG2 C 13 21.798 0.015 . 1 . . 206 . . 64 VAL CG2 . 51644 1 121 . 1 . 1 64 64 ILE HD11 H 1 0.868 0.001 . 1 . . 123 . . 78 ILE HD11 . 51644 1 122 . 1 . 1 64 64 ILE HD12 H 1 0.868 0.001 . 1 . . 123 . . 78 ILE HD12 . 51644 1 123 . 1 . 1 64 64 ILE HD13 H 1 0.868 0.001 . 1 . . 123 . . 78 ILE HD13 . 51644 1 124 . 1 . 1 64 64 ILE CD1 C 13 11.983 0.014 . 1 . . 124 . . 78 ILE CD1 . 51644 1 125 . 1 . 1 67 67 ILE HD11 H 1 0.989 0.001 . 1 . . 113 . . 81 ILE HD11 . 51644 1 126 . 1 . 1 67 67 ILE HD12 H 1 0.989 0.001 . 1 . . 113 . . 81 ILE HD12 . 51644 1 127 . 1 . 1 67 67 ILE HD13 H 1 0.989 0.001 . 1 . . 113 . . 81 ILE HD13 . 51644 1 128 . 1 . 1 67 67 ILE CD1 C 13 13.702 0.012 . 1 . . 114 . . 81 ILE CD1 . 51644 1 129 . 1 . 1 68 68 LEU HD11 H 1 0.831 0.001 . 1 . . 182 . . 82 LEU HD11 . 51644 1 130 . 1 . 1 68 68 LEU HD12 H 1 0.831 0.001 . 1 . . 182 . . 82 LEU HD12 . 51644 1 131 . 1 . 1 68 68 LEU HD13 H 1 0.831 0.001 . 1 . . 182 . . 82 LEU HD13 . 51644 1 132 . 1 . 1 68 68 LEU HD21 H 1 0.792 0.002 . 1 . . 166 . . 82 LEU HD21 . 51644 1 133 . 1 . 1 68 68 LEU HD22 H 1 0.792 0.002 . 1 . . 166 . . 82 LEU HD22 . 51644 1 134 . 1 . 1 68 68 LEU HD23 H 1 0.792 0.002 . 1 . . 166 . . 82 LEU HD23 . 51644 1 135 . 1 . 1 68 68 LEU CD1 C 13 24.992 0.009 . 1 . . 183 . . 82 LEU CD1 . 51644 1 136 . 1 . 1 68 68 LEU CD2 C 13 23.430 0.019 . 1 . . 167 . . 82 LEU CD2 . 51644 1 137 . 1 . 1 70 70 ILE HD11 H 1 0.695 0.001 . 1 . . 109 . . 84 ILE HD11 . 51644 1 138 . 1 . 1 70 70 ILE HD12 H 1 0.695 0.001 . 1 . . 109 . . 84 ILE HD12 . 51644 1 139 . 1 . 1 70 70 ILE HD13 H 1 0.695 0.001 . 1 . . 109 . . 84 ILE HD13 . 51644 1 140 . 1 . 1 70 70 ILE CD1 C 13 14.452 0.013 . 1 . . 110 . . 84 ILE CD1 . 51644 1 141 . 1 . 1 72 72 ILE HD11 H 1 0.757 0.001 . 1 . . 119 . . 86 ILE HD11 . 51644 1 142 . 1 . 1 72 72 ILE HD12 H 1 0.757 0.001 . 1 . . 119 . . 86 ILE HD12 . 51644 1 143 . 1 . 1 72 72 ILE HD13 H 1 0.757 0.001 . 1 . . 119 . . 86 ILE HD13 . 51644 1 144 . 1 . 1 72 72 ILE CD1 C 13 12.916 0.011 . 1 . . 120 . . 86 ILE CD1 . 51644 1 145 . 1 . 1 74 74 ILE HD11 H 1 0.499 0.0 . 1 . . 107 . . 88 ILE HD11 . 51644 1 146 . 1 . 1 74 74 ILE HD12 H 1 0.499 0.0 . 1 . . 107 . . 88 ILE HD12 . 51644 1 147 . 1 . 1 74 74 ILE HD13 H 1 0.499 0.0 . 1 . . 107 . . 88 ILE HD13 . 51644 1 148 . 1 . 1 74 74 ILE CD1 C 13 14.945 0.012 . 1 . . 108 . . 88 ILE CD1 . 51644 1 149 . 1 . 1 76 76 LEU HD11 H 1 0.740 0.001 . 2 . . 172 . . 90 LEU HD11 . 51644 1 150 . 1 . 1 76 76 LEU HD12 H 1 0.740 0.001 . 2 . . 172 . . 90 LEU HD12 . 51644 1 151 . 1 . 1 76 76 LEU HD13 H 1 0.740 0.001 . 2 . . 172 . . 90 LEU HD13 . 51644 1 152 . 1 . 1 76 76 LEU HD21 H 1 0.807 0.002 . 2 . . 192 . . 90 LEU HD21 . 51644 1 153 . 1 . 1 76 76 LEU HD22 H 1 0.807 0.002 . 2 . . 192 . . 90 LEU HD22 . 51644 1 154 . 1 . 1 76 76 LEU HD23 H 1 0.807 0.002 . 2 . . 192 . . 90 LEU HD23 . 51644 1 155 . 1 . 1 76 76 LEU CD1 C 13 23.969 0.019 . 2 . . 173 . . 90 LEU CD1 . 51644 1 156 . 1 . 1 76 76 LEU CD2 C 13 25.895 0.035 . 2 . . 193 . . 90 LEU CD2 . 51644 1 157 . 1 . 1 77 77 VAL HG11 H 1 0.673 0.001 . 1 . . 135 . . 91 VAL HG11 . 51644 1 158 . 1 . 1 77 77 VAL HG12 H 1 0.673 0.001 . 1 . . 135 . . 91 VAL HG12 . 51644 1 159 . 1 . 1 77 77 VAL HG13 H 1 0.673 0.001 . 1 . . 135 . . 91 VAL HG13 . 51644 1 160 . 1 . 1 77 77 VAL HG21 H 1 0.976 0.001 . 1 . . 162 . . 91 VAL HG21 . 51644 1 161 . 1 . 1 77 77 VAL HG22 H 1 0.976 0.001 . 1 . . 162 . . 91 VAL HG22 . 51644 1 162 . 1 . 1 77 77 VAL HG23 H 1 0.976 0.001 . 1 . . 162 . . 91 VAL HG23 . 51644 1 163 . 1 . 1 77 77 VAL CG1 C 13 21.643 0.014 . 1 . . 136 . . 91 VAL CG1 . 51644 1 164 . 1 . 1 77 77 VAL CG2 C 13 24.025 0.013 . 1 . . 163 . . 91 VAL CG2 . 51644 1 165 . 1 . 1 81 81 ILE HD11 H 1 0.319 0.001 . 1 . . 105 . . 95 ILE HD11 . 51644 1 166 . 1 . 1 81 81 ILE HD12 H 1 0.319 0.001 . 1 . . 105 . . 95 ILE HD12 . 51644 1 167 . 1 . 1 81 81 ILE HD13 H 1 0.319 0.001 . 1 . . 105 . . 95 ILE HD13 . 51644 1 168 . 1 . 1 81 81 ILE CD1 C 13 12.948 0.012 . 1 . . 106 . . 95 ILE CD1 . 51644 1 169 . 1 . 1 84 84 LEU HD11 H 1 0.705 0.001 . 1 . . 178 . . 98 LEU HD11 . 51644 1 170 . 1 . 1 84 84 LEU HD12 H 1 0.705 0.001 . 1 . . 178 . . 98 LEU HD12 . 51644 1 171 . 1 . 1 84 84 LEU HD13 H 1 0.705 0.001 . 1 . . 178 . . 98 LEU HD13 . 51644 1 172 . 1 . 1 84 84 LEU HD21 H 1 0.690 0.008 . 1 . . 176 . . 98 LEU HD21 . 51644 1 173 . 1 . 1 84 84 LEU HD22 H 1 0.690 0.008 . 1 . . 176 . . 98 LEU HD22 . 51644 1 174 . 1 . 1 84 84 LEU HD23 H 1 0.690 0.008 . 1 . . 176 . . 98 LEU HD23 . 51644 1 175 . 1 . 1 84 84 LEU CD1 C 13 24.532 0.056 . 1 . . 179 . . 98 LEU CD1 . 51644 1 176 . 1 . 1 84 84 LEU CD2 C 13 24.525 0.06 . 1 . . 177 . . 98 LEU CD2 . 51644 1 177 . 1 . 1 86 86 VAL HG11 H 1 0.828 0.001 . 2 . . 138 . . 100 VAL HG11 . 51644 1 178 . 1 . 1 86 86 VAL HG12 H 1 0.828 0.001 . 2 . . 138 . . 100 VAL HG12 . 51644 1 179 . 1 . 1 86 86 VAL HG13 H 1 0.828 0.001 . 2 . . 138 . . 100 VAL HG13 . 51644 1 180 . 1 . 1 86 86 VAL HG21 H 1 0.764 . . 2 . . 133 . . 100 VAL HG21 . 51644 1 181 . 1 . 1 86 86 VAL HG22 H 1 0.764 . . 2 . . 133 . . 100 VAL HG22 . 51644 1 182 . 1 . 1 86 86 VAL HG23 H 1 0.764 . . 2 . . 133 . . 100 VAL HG23 . 51644 1 183 . 1 . 1 86 86 VAL CG1 C 13 21.212 0.016 . 2 . . 139 . . 100 VAL CG1 . 51644 1 184 . 1 . 1 86 86 VAL CG2 C 13 20.954 . . 2 . . 134 . . 100 VAL CG2 . 51644 1 185 . 1 . 1 88 88 VAL HG11 H 1 0.879 0.001 . 2 . . 142 . . 102 VAL HG11 . 51644 1 186 . 1 . 1 88 88 VAL HG12 H 1 0.879 0.001 . 2 . . 142 . . 102 VAL HG12 . 51644 1 187 . 1 . 1 88 88 VAL HG13 H 1 0.879 0.001 . 2 . . 142 . . 102 VAL HG13 . 51644 1 188 . 1 . 1 88 88 VAL CG1 C 13 21.257 0.021 . 2 . . 143 . . 102 VAL CG1 . 51644 1 189 . 1 . 1 90 90 LEU HD11 H 1 0.874 0.002 . 2 . . 184 . . 104 LEU HD11 . 51644 1 190 . 1 . 1 90 90 LEU HD12 H 1 0.874 0.002 . 2 . . 184 . . 104 LEU HD12 . 51644 1 191 . 1 . 1 90 90 LEU HD13 H 1 0.874 0.002 . 2 . . 184 . . 104 LEU HD13 . 51644 1 192 . 1 . 1 90 90 LEU HD21 H 1 0.815 0.002 . 2 . . 164 . . 104 LEU HD21 . 51644 1 193 . 1 . 1 90 90 LEU HD22 H 1 0.815 0.002 . 2 . . 164 . . 104 LEU HD22 . 51644 1 194 . 1 . 1 90 90 LEU HD23 H 1 0.815 0.002 . 2 . . 164 . . 104 LEU HD23 . 51644 1 195 . 1 . 1 90 90 LEU CD1 C 13 25.175 0.031 . 2 . . 185 . . 104 LEU CD1 . 51644 1 196 . 1 . 1 90 90 LEU CD2 C 13 23.511 0.017 . 2 . . 165 . . 104 LEU CD2 . 51644 1 197 . 1 . 1 93 93 ILE HD11 H 1 0.821 0.001 . 1 . . 117 . . 107 ILE HD11 . 51644 1 198 . 1 . 1 93 93 ILE HD12 H 1 0.821 0.001 . 1 . . 117 . . 107 ILE HD12 . 51644 1 199 . 1 . 1 93 93 ILE HD13 H 1 0.821 0.001 . 1 . . 117 . . 107 ILE HD13 . 51644 1 200 . 1 . 1 93 93 ILE CD1 C 13 13.468 0.02 . 1 . . 118 . . 107 ILE CD1 . 51644 1 201 . 1 . 1 94 94 LEU HD11 H 1 0.839 0.001 . 2 . . 156 . . 108 LEU HD11 . 51644 1 202 . 1 . 1 94 94 LEU HD12 H 1 0.839 0.001 . 2 . . 156 . . 108 LEU HD12 . 51644 1 203 . 1 . 1 94 94 LEU HD13 H 1 0.839 0.001 . 2 . . 156 . . 108 LEU HD13 . 51644 1 204 . 1 . 1 94 94 LEU HD21 H 1 0.876 0.001 . 2 . . 190 . . 108 LEU HD21 . 51644 1 205 . 1 . 1 94 94 LEU HD22 H 1 0.876 0.001 . 2 . . 190 . . 108 LEU HD22 . 51644 1 206 . 1 . 1 94 94 LEU HD23 H 1 0.876 0.001 . 2 . . 190 . . 108 LEU HD23 . 51644 1 207 . 1 . 1 94 94 LEU CD1 C 13 23.072 0.02 . 2 . . 157 . . 108 LEU CD1 . 51644 1 208 . 1 . 1 94 94 LEU CD2 C 13 25.429 0.026 . 2 . . 191 . . 108 LEU CD2 . 51644 1 stop_ save_