################################### # 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 52180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SurA_Ile_Met_methyl_assignments _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' . . . 52180 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 . . 52180 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 46 46 MET HE1 H 1 1.997 . . 5 . . 3 . . 27 MET HE . 52180 1 2 . 1 . 1 46 46 MET HE2 H 1 1.997 . . 5 . . 3 . . 27 MET HE . 52180 1 3 . 1 . 1 46 46 MET HE3 H 1 1.997 . . 5 . . 3 . . 27 MET HE . 52180 1 4 . 1 . 1 46 46 MET CE C 13 17.459 . . 5 . . 1 . . 27 MET CE . 52180 1 5 . 1 . 1 70 70 ILE HD11 H 1 0.799 . . 5 . . 7 . . 51 ILE HD . 52180 1 6 . 1 . 1 70 70 ILE HD12 H 1 0.799 . . 5 . . 7 . . 51 ILE HD . 52180 1 7 . 1 . 1 70 70 ILE HD13 H 1 0.799 . . 5 . . 7 . . 51 ILE HD . 52180 1 8 . 1 . 1 70 70 ILE CD1 C 13 12.963 . . 5 . . 5 . . 51 ILE CD1 . 52180 1 9 . 1 . 1 71 71 MET HE1 H 1 1.904 . . 1 . . 10 . . 52 MET HE . 52180 1 10 . 1 . 1 71 71 MET HE2 H 1 1.904 . . 1 . . 10 . . 52 MET HE . 52180 1 11 . 1 . 1 71 71 MET HE3 H 1 1.904 . . 1 . . 10 . . 52 MET HE . 52180 1 12 . 1 . 1 71 71 MET CE C 13 16.653 . . 1 . . 9 . . 52 MET CE . 52180 1 13 . 1 . 1 75 75 ILE HD11 H 1 0.575 . . 1 . . 12 . . 56 ILE HD . 52180 1 14 . 1 . 1 75 75 ILE HD12 H 1 0.575 . . 1 . . 12 . . 56 ILE HD . 52180 1 15 . 1 . 1 75 75 ILE HD13 H 1 0.575 . . 1 . . 12 . . 56 ILE HD . 52180 1 16 . 1 . 1 75 75 ILE CD1 C 13 14.186 . . 1 . . 11 . . 56 ILE CD1 . 52180 1 17 . 1 . 1 76 76 MET HE1 H 1 2.032 . . 1 . . 14 . . 57 MET HE . 52180 1 18 . 1 . 1 76 76 MET HE2 H 1 2.032 . . 1 . . 14 . . 57 MET HE . 52180 1 19 . 1 . 1 76 76 MET HE3 H 1 2.032 . . 1 . . 14 . . 57 MET HE . 52180 1 20 . 1 . 1 76 76 MET CE C 13 17.024 . . 1 . . 13 . . 57 MET CE . 52180 1 21 . 1 . 1 79 79 ILE HD11 H 1 0.681 . . 1 . . 16 . . 60 ILE HD . 52180 1 22 . 1 . 1 79 79 ILE HD12 H 1 0.681 . . 1 . . 16 . . 60 ILE HD . 52180 1 23 . 1 . 1 79 79 ILE HD13 H 1 0.681 . . 1 . . 16 . . 60 ILE HD . 52180 1 24 . 1 . 1 79 79 ILE CD1 C 13 15.096 . . 1 . . 15 . . 60 ILE CD1 . 52180 1 25 . 1 . 1 80 80 ILE HD11 H 1 0.992 . . 1 . . 17 . . 61 ILE HD . 52180 1 26 . 1 . 1 80 80 ILE HD12 H 1 0.992 . . 1 . . 17 . . 61 ILE HD . 52180 1 27 . 1 . 1 80 80 ILE HD13 H 1 0.992 . . 1 . . 17 . . 61 ILE HD . 52180 1 28 . 1 . 1 80 80 ILE CD1 C 13 13.747 . . 1 . . 18 . . 61 ILE CD1 . 52180 1 29 . 1 . 1 83 83 MET HE1 H 1 2.144 . . 1 . . 20 . . 64 MET HE . 52180 1 30 . 1 . 1 83 83 MET HE2 H 1 2.144 . . 1 . . 20 . . 64 MET HE . 52180 1 31 . 1 . 1 83 83 MET HE3 H 1 2.144 . . 1 . . 20 . . 64 MET HE . 52180 1 32 . 1 . 1 83 83 MET CE C 13 17.395 . . 1 . . 19 . . 64 MET CE . 52180 1 33 . 1 . 1 87 87 MET HE1 H 1 2.149 . . 1 . . 22 . . 68 MET HE . 52180 1 34 . 1 . 1 87 87 MET HE2 H 1 2.149 . . 1 . . 22 . . 68 MET HE . 52180 1 35 . 1 . 1 87 87 MET HE3 H 1 2.149 . . 1 . . 22 . . 68 MET HE . 52180 1 36 . 1 . 1 87 87 MET CE C 13 17.020 . . 1 . . 21 . . 68 MET CE . 52180 1 37 . 1 . 1 91 91 ILE HD11 H 1 0.639 . . 1 . . 23 . . 72 ILE HD . 52180 1 38 . 1 . 1 91 91 ILE HD12 H 1 0.639 . . 1 . . 23 . . 72 ILE HD . 52180 1 39 . 1 . 1 91 91 ILE HD13 H 1 0.639 . . 1 . . 23 . . 72 ILE HD . 52180 1 40 . 1 . 1 91 91 ILE CD1 C 13 9.273 . . 1 . . 24 . . 72 ILE CD1 . 52180 1 41 . 1 . 1 100 100 ILE HD11 H 1 0.901 . . 5 . . 25 . . 81 ILE HD . 52180 1 42 . 1 . 1 100 100 ILE HD12 H 1 0.901 . . 5 . . 25 . . 81 ILE HD . 52180 1 43 . 1 . 1 100 100 ILE HD13 H 1 0.901 . . 5 . . 25 . . 81 ILE HD . 52180 1 44 . 1 . 1 100 100 ILE CD1 C 13 13.560 . . 5 . . 27 . . 81 ILE CD1 . 52180 1 45 . 1 . 1 103 103 ILE HD11 H 1 0.906 . . 5 . . 31 . . 84 ILE HD . 52180 1 46 . 1 . 1 103 103 ILE HD12 H 1 0.906 . . 5 . . 31 . . 84 ILE HD . 52180 1 47 . 1 . 1 103 103 ILE HD13 H 1 0.906 . . 5 . . 31 . . 84 ILE HD . 52180 1 48 . 1 . 1 103 103 ILE CD1 C 13 13.582 . . 5 . . 29 . . 84 ILE CD1 . 52180 1 49 . 1 . 1 109 109 MET HE1 H 1 2.043 . . 1 . . 34 . . 90 MET HE . 52180 1 50 . 1 . 1 109 109 MET HE2 H 1 2.043 . . 1 . . 34 . . 90 MET HE . 52180 1 51 . 1 . 1 109 109 MET HE3 H 1 2.043 . . 1 . . 34 . . 90 MET HE . 52180 1 52 . 1 . 1 109 109 MET CE C 13 17.328 . . 1 . . 33 . . 90 MET CE . 52180 1 53 . 1 . 1 114 114 MET HE1 H 1 2.074 . . 1 . . 36 . . 95 MET HE . 52180 1 54 . 1 . 1 114 114 MET HE2 H 1 2.074 . . 1 . . 36 . . 95 MET HE . 52180 1 55 . 1 . 1 114 114 MET HE3 H 1 2.074 . . 1 . . 36 . . 95 MET HE . 52180 1 56 . 1 . 1 114 114 MET CE C 13 18.287 . . 1 . . 35 . . 95 MET CE . 52180 1 57 . 1 . 1 132 132 ILE HD11 H 1 0.364 . . 1 . . 38 . . 113 ILE HD . 52180 1 58 . 1 . 1 132 132 ILE HD12 H 1 0.364 . . 1 . . 38 . . 113 ILE HD . 52180 1 59 . 1 . 1 132 132 ILE HD13 H 1 0.364 . . 1 . . 38 . . 113 ILE HD . 52180 1 60 . 1 . 1 132 132 ILE CD1 C 13 8.540 . . 1 . . 37 . . 113 ILE CD1 . 52180 1 61 . 1 . 1 136 136 MET HE1 H 1 1.975 . . 1 . . 40 . . 117 MET HE . 52180 1 62 . 1 . 1 136 136 MET HE2 H 1 1.975 . . 1 . . 40 . . 117 MET HE . 52180 1 63 . 1 . 1 136 136 MET HE3 H 1 1.975 . . 1 . . 40 . . 117 MET HE . 52180 1 64 . 1 . 1 136 136 MET CE C 13 16.945 . . 1 . . 39 . . 117 MET CE . 52180 1 65 . 1 . 1 137 137 ILE HD11 H 1 0.838 . . 1 . . 42 . . 118 ILE HD . 52180 1 66 . 1 . 1 137 137 ILE HD12 H 1 0.838 . . 1 . . 42 . . 118 ILE HD . 52180 1 67 . 1 . 1 137 137 ILE HD13 H 1 0.838 . . 1 . . 42 . . 118 ILE HD . 52180 1 68 . 1 . 1 137 137 ILE CD1 C 13 13.720 . . 1 . . 41 . . 118 ILE CD1 . 52180 1 69 . 1 . 1 138 138 ILE HD11 H 1 0.844 . . 1 . . 44 . . 119 ILE HD . 52180 1 70 . 1 . 1 138 138 ILE HD12 H 1 0.844 . . 1 . . 44 . . 119 ILE HD . 52180 1 71 . 1 . 1 138 138 ILE HD13 H 1 0.844 . . 1 . . 44 . . 119 ILE HD . 52180 1 72 . 1 . 1 138 138 ILE CD1 C 13 14.070 . . 1 . . 43 . . 119 ILE CD1 . 52180 1 73 . 1 . 1 150 150 ILE HD11 H 1 0.885 . . 1 . . 46 . . 131 ILE HD . 52180 1 74 . 1 . 1 150 150 ILE HD12 H 1 0.885 . . 1 . . 46 . . 131 ILE HD . 52180 1 75 . 1 . 1 150 150 ILE HD13 H 1 0.885 . . 1 . . 46 . . 131 ILE HD . 52180 1 76 . 1 . 1 150 150 ILE CD1 C 13 14.417 . . 1 . . 45 . . 131 ILE CD1 . 52180 1 77 . 1 . 1 152 152 ILE HD11 H 1 0.481 . . 1 . . 48 . . 133 ILE HD . 52180 1 78 . 1 . 1 152 152 ILE HD12 H 1 0.481 . . 1 . . 48 . . 133 ILE HD . 52180 1 79 . 1 . 1 152 152 ILE HD13 H 1 0.481 . . 1 . . 48 . . 133 ILE HD . 52180 1 80 . 1 . 1 152 152 ILE CD1 C 13 12.668 . . 1 . . 47 . . 133 ILE CD1 . 52180 1 81 . 1 . 1 179 179 ILE HD11 H 1 -0.173 . . 1 . . 50 . . 160 ILE HD . 52180 1 82 . 1 . 1 179 179 ILE HD12 H 1 -0.173 . . 1 . . 50 . . 160 ILE HD . 52180 1 83 . 1 . 1 179 179 ILE HD13 H 1 -0.173 . . 1 . . 50 . . 160 ILE HD . 52180 1 84 . 1 . 1 179 179 ILE CD1 C 13 13.092 . . 1 . . 49 . . 160 ILE CD1 . 52180 1 85 . 1 . 1 181 181 ILE HD11 H 1 0.599 . . 1 . . 51 . . 162 ILE HD . 52180 1 86 . 1 . 1 181 181 ILE HD12 H 1 0.599 . . 1 . . 51 . . 162 ILE HD . 52180 1 87 . 1 . 1 181 181 ILE HD13 H 1 0.599 . . 1 . . 51 . . 162 ILE HD . 52180 1 88 . 1 . 1 181 181 ILE CD1 C 13 9.468 . . 1 . . 52 . . 162 ILE CD1 . 52180 1 89 . 1 . 1 202 202 ILE HD11 H 1 0.573 . . 5 . . 55 . . 183 ILE HD . 52180 1 90 . 1 . 1 202 202 ILE HD12 H 1 0.573 . . 5 . . 55 . . 183 ILE HD . 52180 1 91 . 1 . 1 202 202 ILE HD13 H 1 0.573 . . 5 . . 55 . . 183 ILE HD . 52180 1 92 . 1 . 1 202 202 ILE CD1 C 13 14.333 . . 5 . . 53 . . 183 ILE CD1 . 52180 1 93 . 1 . 1 217 217 ILE HD11 H 1 0.705 . . 1 . . 58 . . 198 ILE HD . 52180 1 94 . 1 . 1 217 217 ILE HD12 H 1 0.705 . . 1 . . 58 . . 198 ILE HD . 52180 1 95 . 1 . 1 217 217 ILE HD13 H 1 0.705 . . 1 . . 58 . . 198 ILE HD . 52180 1 96 . 1 . 1 217 217 ILE CD1 C 13 13.982 . . 1 . . 57 . . 198 ILE CD1 . 52180 1 97 . 1 . 1 231 231 MET HE1 H 1 1.912 . . 1 . . 60 . . 212 MET HE . 52180 1 98 . 1 . 1 231 231 MET HE2 H 1 1.912 . . 1 . . 60 . . 212 MET HE . 52180 1 99 . 1 . 1 231 231 MET HE3 H 1 1.912 . . 1 . . 60 . . 212 MET HE . 52180 1 100 . 1 . 1 231 231 MET CE C 13 16.248 . . 1 . . 59 . . 212 MET CE . 52180 1 101 . 1 . 1 236 236 ILE HD11 H 1 0.841 . . 1 . . 62 . . 217 ILE HD . 52180 1 102 . 1 . 1 236 236 ILE HD12 H 1 0.841 . . 1 . . 62 . . 217 ILE HD . 52180 1 103 . 1 . 1 236 236 ILE HD13 H 1 0.841 . . 1 . . 62 . . 217 ILE HD . 52180 1 104 . 1 . 1 236 236 ILE CD1 C 13 13.132 . . 1 . . 61 . . 217 ILE CD1 . 52180 1 105 . 1 . 1 242 242 ILE HD11 H 1 0.277 . . 1 . . 64 . . 223 ILE HD . 52180 1 106 . 1 . 1 242 242 ILE HD12 H 1 0.277 . . 1 . . 64 . . 223 ILE HD . 52180 1 107 . 1 . 1 242 242 ILE HD13 H 1 0.277 . . 1 . . 64 . . 223 ILE HD . 52180 1 108 . 1 . 1 242 242 ILE CD1 C 13 14.087 . . 1 . . 63 . . 223 ILE CD1 . 52180 1 109 . 1 . 1 255 255 ILE HD11 H 1 0.694 . . 1 . . 65 . . 236 ILE HD . 52180 1 110 . 1 . 1 255 255 ILE HD12 H 1 0.694 . . 1 . . 65 . . 236 ILE HD . 52180 1 111 . 1 . 1 255 255 ILE HD13 H 1 0.694 . . 1 . . 65 . . 236 ILE HD . 52180 1 112 . 1 . 1 255 255 ILE CD1 C 13 10.861 . . 1 . . 66 . . 236 ILE CD1 . 52180 1 113 . 1 . 1 259 259 ILE HD11 H 1 0.800 . . 5 . . 69 . . 240 ILE HD . 52180 1 114 . 1 . 1 259 259 ILE HD12 H 1 0.800 . . 5 . . 69 . . 240 ILE HD . 52180 1 115 . 1 . 1 259 259 ILE HD13 H 1 0.800 . . 5 . . 69 . . 240 ILE HD . 52180 1 116 . 1 . 1 259 259 ILE CD1 C 13 13.944 . . 5 . . 67 . . 240 ILE CD1 . 52180 1 117 . 1 . 1 267 267 ILE HD11 H 1 0.788 . . 1 . . 71 . . 248 ILE HD . 52180 1 118 . 1 . 1 267 267 ILE HD12 H 1 0.788 . . 1 . . 71 . . 248 ILE HD . 52180 1 119 . 1 . 1 267 267 ILE HD13 H 1 0.788 . . 1 . . 71 . . 248 ILE HD . 52180 1 120 . 1 . 1 267 267 ILE CD1 C 13 15.941 . . 1 . . 72 . . 248 ILE CD1 . 52180 1 121 . 1 . 1 280 280 ILE HD11 H 1 0.810 . . 5 . . 75 . . 261 ILE HD . 52180 1 122 . 1 . 1 280 280 ILE HD12 H 1 0.810 . . 5 . . 75 . . 261 ILE HD . 52180 1 123 . 1 . 1 280 280 ILE HD13 H 1 0.810 . . 5 . . 75 . . 261 ILE HD . 52180 1 124 . 1 . 1 280 280 ILE CD1 C 13 12.984 . . 5 . . 73 . . 261 ILE CD1 . 52180 1 125 . 1 . 1 290 290 ILE HD11 H 1 0.054 . . 1 . . 77 . . 271 ILE HD . 52180 1 126 . 1 . 1 290 290 ILE HD12 H 1 0.054 . . 1 . . 77 . . 271 ILE HD . 52180 1 127 . 1 . 1 290 290 ILE HD13 H 1 0.054 . . 1 . . 77 . . 271 ILE HD . 52180 1 128 . 1 . 1 290 290 ILE CD1 C 13 13.223 . . 1 . . 78 . . 271 ILE CD1 . 52180 1 129 . 1 . 1 297 297 ILE HD11 H 1 0.852 . . 1 . . 79 . . 278 ILE HD . 52180 1 130 . 1 . 1 297 297 ILE HD12 H 1 0.852 . . 1 . . 79 . . 278 ILE HD . 52180 1 131 . 1 . 1 297 297 ILE HD13 H 1 0.852 . . 1 . . 79 . . 278 ILE HD . 52180 1 132 . 1 . 1 297 297 ILE CD1 C 13 13.838 . . 1 . . 80 . . 278 ILE CD1 . 52180 1 133 . 1 . 1 298 298 MET HE1 H 1 1.989 . . 1 . . 82 . . 279 MET HE . 52180 1 134 . 1 . 1 298 298 MET HE2 H 1 1.989 . . 1 . . 82 . . 279 MET HE . 52180 1 135 . 1 . 1 298 298 MET HE3 H 1 1.989 . . 1 . . 82 . . 279 MET HE . 52180 1 136 . 1 . 1 298 298 MET CE C 13 16.843 . . 1 . . 81 . . 279 MET CE . 52180 1 137 . 1 . 1 310 310 ILE HD11 H 1 0.100 . . 1 . . 83 . . 291 ILE HD . 52180 1 138 . 1 . 1 310 310 ILE HD12 H 1 0.100 . . 1 . . 83 . . 291 ILE HD . 52180 1 139 . 1 . 1 310 310 ILE HD13 H 1 0.100 . . 1 . . 83 . . 291 ILE HD . 52180 1 140 . 1 . 1 310 310 ILE CD1 C 13 14.012 . . 1 . . 84 . . 291 ILE CD1 . 52180 1 141 . 1 . 1 314 314 ILE HD11 H 1 0.509 . . 1 . . 85 . . 295 ILE HD . 52180 1 142 . 1 . 1 314 314 ILE HD12 H 1 0.509 . . 1 . . 85 . . 295 ILE HD . 52180 1 143 . 1 . 1 314 314 ILE HD13 H 1 0.509 . . 1 . . 85 . . 295 ILE HD . 52180 1 144 . 1 . 1 314 314 ILE CD1 C 13 15.715 . . 1 . . 86 . . 295 ILE CD1 . 52180 1 145 . 1 . 1 348 348 ILE HD11 H 1 0.446 . . 1 . . 88 . . 329 ILE HD . 52180 1 146 . 1 . 1 348 348 ILE HD12 H 1 0.446 . . 1 . . 88 . . 329 ILE HD . 52180 1 147 . 1 . 1 348 348 ILE HD13 H 1 0.446 . . 1 . . 88 . . 329 ILE HD . 52180 1 148 . 1 . 1 348 348 ILE CD1 C 13 14.339 . . 1 . . 87 . . 329 ILE CD1 . 52180 1 149 . 1 . 1 365 365 MET HE1 H 1 2.239 . . 1 . . 90 . . 346 MET HE . 52180 1 150 . 1 . 1 365 365 MET HE2 H 1 2.239 . . 1 . . 90 . . 346 MET HE . 52180 1 151 . 1 . 1 365 365 MET HE3 H 1 2.239 . . 1 . . 90 . . 346 MET HE . 52180 1 152 . 1 . 1 365 365 MET CE C 13 16.242 . . 1 . . 89 . . 346 MET CE . 52180 1 153 . 1 . 1 378 378 ILE HD11 H 1 -0.270 . . 1 . . 91 . . 359 ILE HD . 52180 1 154 . 1 . 1 378 378 ILE HD12 H 1 -0.270 . . 1 . . 91 . . 359 ILE HD . 52180 1 155 . 1 . 1 378 378 ILE HD13 H 1 -0.270 . . 1 . . 91 . . 359 ILE HD . 52180 1 156 . 1 . 1 378 378 ILE CD1 C 13 13.800 . . 1 . . 92 . . 359 ILE CD1 . 52180 1 157 . 1 . 1 400 400 MET HE1 H 1 1.995 . . 5 . . 95 . . 381 MET HE . 52180 1 158 . 1 . 1 400 400 MET HE2 H 1 1.995 . . 5 . . 95 . . 381 MET HE . 52180 1 159 . 1 . 1 400 400 MET HE3 H 1 1.995 . . 5 . . 95 . . 381 MET HE . 52180 1 160 . 1 . 1 400 400 MET CE C 13 17.267 . . 5 . . 93 . . 381 MET CE . 52180 1 161 . 1 . 1 402 402 MET HE1 H 1 2.021 . . 1 . . 98 . . 383 MET HE . 52180 1 162 . 1 . 1 402 402 MET HE2 H 1 2.021 . . 1 . . 98 . . 383 MET HE . 52180 1 163 . 1 . 1 402 402 MET HE3 H 1 2.021 . . 1 . . 98 . . 383 MET HE . 52180 1 164 . 1 . 1 402 402 MET CE C 13 16.626 . . 1 . . 97 . . 383 MET CE . 52180 1 165 . 1 . 1 414 414 MET HE1 H 1 2.180 . . 1 . . 100 . . 395 MET HE . 52180 1 166 . 1 . 1 414 414 MET HE2 H 1 2.180 . . 1 . . 100 . . 395 MET HE . 52180 1 167 . 1 . 1 414 414 MET HE3 H 1 2.180 . . 1 . . 100 . . 395 MET HE . 52180 1 168 . 1 . 1 414 414 MET CE C 13 17.350 . . 1 . . 99 . . 395 MET CE . 52180 1 169 . 1 . 1 425 425 ILE HD11 H 1 0.745 . . 1 . . 102 . . 406 ILE HD . 52180 1 170 . 1 . 1 425 425 ILE HD12 H 1 0.745 . . 1 . . 102 . . 406 ILE HD . 52180 1 171 . 1 . 1 425 425 ILE HD13 H 1 0.745 . . 1 . . 102 . . 406 ILE HD . 52180 1 172 . 1 . 1 425 425 ILE CD1 C 13 12.112 . . 1 . . 101 . . 406 ILE CD1 . 52180 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 52180 1 1 2 52180 1 1 3 52180 1 1 157 52180 1 1 158 52180 1 1 159 52180 1 2 4 52180 1 2 160 52180 1 3 5 52180 1 3 6 52180 1 3 7 52180 1 3 121 52180 1 3 122 52180 1 3 123 52180 1 4 8 52180 1 4 124 52180 1 5 41 52180 1 5 42 52180 1 5 43 52180 1 5 45 52180 1 5 46 52180 1 5 47 52180 1 6 44 52180 1 6 48 52180 1 7 89 52180 1 7 90 52180 1 7 91 52180 1 7 113 52180 1 7 114 52180 1 7 115 52180 1 8 92 52180 1 8 116 52180 1 stop_ save_