################################### # 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 51863 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PDIA6 MLVpS methyl group assignment' _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 'state A' _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' . . . 51863 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 . . 51863 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 11 11 LEU HD21 H 1 0.44086 . . . . . . . . 30 LEU MD2 . 51863 1 2 . 1 . 1 11 11 LEU HD22 H 1 0.44086 . . . . . . . . 30 LEU MD2 . 51863 1 3 . 1 . 1 11 11 LEU HD23 H 1 0.44086 . . . . . . . . 30 LEU MD2 . 51863 1 4 . 1 . 1 11 11 LEU CD2 C 13 22.76097 . . . . . . . . 30 LEU CD2 . 51863 1 5 . 1 . 1 20 20 VAL HG21 H 1 -1.46004 . . . . . . . . 39 VAL MG2 . 51863 1 6 . 1 . 1 20 20 VAL HG22 H 1 -1.46004 . . . . . . . . 39 VAL MG2 . 51863 1 7 . 1 . 1 20 20 VAL HG23 H 1 -1.46004 . . . . . . . . 39 VAL MG2 . 51863 1 8 . 1 . 1 20 20 VAL CG2 C 13 19.988 . . . . . . . . 39 VAL CG2 . 51863 1 9 . 1 . 1 26 26 LEU HD21 H 1 0.93226 . . . . . . . . 45 LEU MD2 . 51863 1 10 . 1 . 1 26 26 LEU HD22 H 1 0.93226 . . . . . . . . 45 LEU MD2 . 51863 1 11 . 1 . 1 26 26 LEU HD23 H 1 0.93226 . . . . . . . . 45 LEU MD2 . 51863 1 12 . 1 . 1 26 26 LEU CD2 C 13 27.3506 . . . . . . . . 45 LEU CD2 . 51863 1 13 . 1 . 1 28 28 LEU HD21 H 1 0.71558 . . . . . . . . 47 LEU MD2 . 51863 1 14 . 1 . 1 28 28 LEU HD22 H 1 0.71558 . . . . . . . . 47 LEU MD2 . 51863 1 15 . 1 . 1 28 28 LEU HD23 H 1 0.71558 . . . . . . . . 47 LEU MD2 . 51863 1 16 . 1 . 1 28 28 LEU CD2 C 13 24.77598 . . . . . . . . 47 LEU CD2 . 51863 1 17 . 1 . 1 42 42 LEU HD21 H 1 0.73961 . . . . . . . . 61 LEU MD2 . 51863 1 18 . 1 . 1 42 42 LEU HD22 H 1 0.73961 . . . . . . . . 61 LEU MD2 . 51863 1 19 . 1 . 1 42 42 LEU HD23 H 1 0.73961 . . . . . . . . 61 LEU MD2 . 51863 1 20 . 1 . 1 42 42 LEU CD2 C 13 26.21957 . . . . . . . . 61 LEU CD2 . 51863 1 21 . 1 . 1 53 53 LEU HD21 H 1 0.81512 . . . . . . . . 72 LEU MD2 . 51863 1 22 . 1 . 1 53 53 LEU HD22 H 1 0.81512 . . . . . . . . 72 LEU MD2 . 51863 1 23 . 1 . 1 53 53 LEU HD23 H 1 0.81512 . . . . . . . . 72 LEU MD2 . 51863 1 24 . 1 . 1 53 53 LEU CD2 C 13 24.27179 . . . . . . . . 72 LEU CD2 . 51863 1 25 . 1 . 1 56 56 VAL HG21 H 1 1.09774 . . . . . . . . 75 VAL MG2 . 51863 1 26 . 1 . 1 56 56 VAL HG22 H 1 1.09774 . . . . . . . . 75 VAL MG2 . 51863 1 27 . 1 . 1 56 56 VAL HG23 H 1 1.09774 . . . . . . . . 75 VAL MG2 . 51863 1 28 . 1 . 1 56 56 VAL CG2 C 13 22.27972 . . . . . . . . 75 VAL CG2 . 51863 1 29 . 1 . 1 57 57 VAL HG21 H 1 0.61 . . . . . . . . 76 VAL MG2 . 51863 1 30 . 1 . 1 57 57 VAL HG22 H 1 0.61 . . . . . . . . 76 VAL MG2 . 51863 1 31 . 1 . 1 57 57 VAL HG23 H 1 0.61 . . . . . . . . 76 VAL MG2 . 51863 1 32 . 1 . 1 57 57 VAL CG2 C 13 21.78158 . . . . . . . . 76 VAL CG2 . 51863 1 33 . 1 . 1 59 59 VAL HG21 H 1 0.37397 . . . . . . . . 78 VAL MG2 . 51863 1 34 . 1 . 1 59 59 VAL HG22 H 1 0.37397 . . . . . . . . 78 VAL MG2 . 51863 1 35 . 1 . 1 59 59 VAL HG23 H 1 0.37397 . . . . . . . . 78 VAL MG2 . 51863 1 36 . 1 . 1 59 59 VAL CG2 C 13 21.78912 . . . . . . . . 78 VAL CG2 . 51863 1 37 . 1 . 1 62 62 VAL HG21 H 1 0.5322 . . . . . . . . 81 VAL MG2 . 51863 1 38 . 1 . 1 62 62 VAL HG22 H 1 0.5322 . . . . . . . . 81 VAL MG2 . 51863 1 39 . 1 . 1 62 62 VAL HG23 H 1 0.5322 . . . . . . . . 81 VAL MG2 . 51863 1 40 . 1 . 1 62 62 VAL CG2 C 13 21.69625 . . . . . . . . 81 VAL CG2 . 51863 1 41 . 1 . 1 70 70 LEU HD21 H 1 0.45496 . . . . . . . . 89 LEU MD2 . 51863 1 42 . 1 . 1 70 70 LEU HD22 H 1 0.45496 . . . . . . . . 89 LEU MD2 . 51863 1 43 . 1 . 1 70 70 LEU HD23 H 1 0.45496 . . . . . . . . 89 LEU MD2 . 51863 1 44 . 1 . 1 70 70 LEU CD2 C 13 23.92541 . . . . . . . . 89 LEU CD2 . 51863 1 45 . 1 . 1 76 76 VAL HG21 H 1 0.66897 . . . . . . . . 95 VAL MG2 . 51863 1 46 . 1 . 1 76 76 VAL HG22 H 1 0.66897 . . . . . . . . 95 VAL MG2 . 51863 1 47 . 1 . 1 76 76 VAL HG23 H 1 0.66897 . . . . . . . . 95 VAL MG2 . 51863 1 48 . 1 . 1 76 76 VAL CG2 C 13 22.06916 . . . . . . . . 95 VAL CG2 . 51863 1 49 . 1 . 1 109 109 LEU HD21 H 1 0.8082 . . . . . . . . 128 LEU MD2 . 51863 1 50 . 1 . 1 109 109 LEU HD22 H 1 0.8082 . . . . . . . . 128 LEU MD2 . 51863 1 51 . 1 . 1 109 109 LEU HD23 H 1 0.8082 . . . . . . . . 128 LEU MD2 . 51863 1 52 . 1 . 1 109 109 LEU CD2 C 13 26.26533 . . . . . . . . 128 LEU CD2 . 51863 1 53 . 1 . 1 112 112 LEU HD21 H 1 0.93454 . . . . . . . . 131 LEU MD2 . 51863 1 54 . 1 . 1 112 112 LEU HD22 H 1 0.93454 . . . . . . . . 131 LEU MD2 . 51863 1 55 . 1 . 1 112 112 LEU HD23 H 1 0.93454 . . . . . . . . 131 LEU MD2 . 51863 1 56 . 1 . 1 112 112 LEU CD2 C 13 25.62682 . . . . . . . . 131 LEU CD2 . 51863 1 57 . 1 . 1 115 115 LEU HD21 H 1 0.75135 . . . . . . . . 134 LEU MD2 . 51863 1 58 . 1 . 1 115 115 LEU HD22 H 1 0.75135 . . . . . . . . 134 LEU MD2 . 51863 1 59 . 1 . 1 115 115 LEU HD23 H 1 0.75135 . . . . . . . . 134 LEU MD2 . 51863 1 60 . 1 . 1 115 115 LEU CD2 C 13 21.59523 . . . . . . . . 134 LEU CD2 . 51863 1 61 . 1 . 1 116 116 VAL HG21 H 1 0.84255 . . . . . . . . 135 VAL MG2 . 51863 1 62 . 1 . 1 116 116 VAL HG22 H 1 0.84255 . . . . . . . . 135 VAL MG2 . 51863 1 63 . 1 . 1 116 116 VAL HG23 H 1 0.84255 . . . . . . . . 135 VAL MG2 . 51863 1 64 . 1 . 1 116 116 VAL CG2 C 13 20.31734 . . . . . . . . 135 VAL CG2 . 51863 1 65 . 1 . 1 143 143 VAL HG21 H 1 0.97413 . . . . . . . . 162 VAL MG2 . 51863 1 66 . 1 . 1 143 143 VAL HG22 H 1 0.97413 . . . . . . . . 162 VAL MG2 . 51863 1 67 . 1 . 1 143 143 VAL HG23 H 1 0.97413 . . . . . . . . 162 VAL MG2 . 51863 1 68 . 1 . 1 143 143 VAL CG2 C 13 22.44398 . . . . . . . . 162 VAL CG2 . 51863 1 69 . 1 . 1 146 146 LEU HD21 H 1 0.71012 . . . . . . . . 165 LEU MD2 . 51863 1 70 . 1 . 1 146 146 LEU HD22 H 1 0.71012 . . . . . . . . 165 LEU MD2 . 51863 1 71 . 1 . 1 146 146 LEU HD23 H 1 0.71012 . . . . . . . . 165 LEU MD2 . 51863 1 72 . 1 . 1 146 146 LEU CD2 C 13 23.32104 . . . . . . . . 165 LEU CD2 . 51863 1 73 . 1 . 1 155 155 VAL HG21 H 1 1.04706 . . . . . . . . 174 VAL MG2 . 51863 1 74 . 1 . 1 155 155 VAL HG22 H 1 1.04706 . . . . . . . . 174 VAL MG2 . 51863 1 75 . 1 . 1 155 155 VAL HG23 H 1 1.04706 . . . . . . . . 174 VAL MG2 . 51863 1 76 . 1 . 1 155 155 VAL CG2 C 13 22.63343 . . . . . . . . 174 VAL CG2 . 51863 1 77 . 1 . 1 156 156 LEU HD21 H 1 0.31687 . . . . . . . . 175 LEU MD2 . 51863 1 78 . 1 . 1 156 156 LEU HD22 H 1 0.31687 . . . . . . . . 175 LEU MD2 . 51863 1 79 . 1 . 1 156 156 LEU HD23 H 1 0.31687 . . . . . . . . 175 LEU MD2 . 51863 1 80 . 1 . 1 156 156 LEU CD2 C 13 21.40053 . . . . . . . . 175 LEU CD2 . 51863 1 81 . 1 . 1 163 163 MET HE1 H 1 1.74581 . . . . . . . . 182 MET ME . 51863 1 82 . 1 . 1 163 163 MET HE2 H 1 1.74581 . . . . . . . . 182 MET ME . 51863 1 83 . 1 . 1 163 163 MET HE3 H 1 1.74581 . . . . . . . . 182 MET ME . 51863 1 84 . 1 . 1 163 163 MET CE C 13 15.89473 . . . . . . . . 182 MET CE . 51863 1 85 . 1 . 1 164 164 VAL HG21 H 1 1.0515 . . . . . . . . 183 VAL MG2 . 51863 1 86 . 1 . 1 164 164 VAL HG22 H 1 1.0515 . . . . . . . . 183 VAL MG2 . 51863 1 87 . 1 . 1 164 164 VAL HG23 H 1 1.0515 . . . . . . . . 183 VAL MG2 . 51863 1 88 . 1 . 1 164 164 VAL CG2 C 13 21.21801 . . . . . . . . 183 VAL CG2 . 51863 1 89 . 1 . 1 177 177 LEU HD21 H 1 0.75461 . . . . . . . . 196 LEU MD2 . 51863 1 90 . 1 . 1 177 177 LEU HD22 H 1 0.75461 . . . . . . . . 196 LEU MD2 . 51863 1 91 . 1 . 1 177 177 LEU HD23 H 1 0.75461 . . . . . . . . 196 LEU MD2 . 51863 1 92 . 1 . 1 177 177 LEU CD2 C 13 26.08515 . . . . . . . . 196 LEU CD2 . 51863 1 93 . 1 . 1 188 188 VAL HG21 H 1 0.82167 . . . . . . . . 207 VAL MG2 . 51863 1 94 . 1 . 1 188 188 VAL HG22 H 1 0.82167 . . . . . . . . 207 VAL MG2 . 51863 1 95 . 1 . 1 188 188 VAL HG23 H 1 0.82167 . . . . . . . . 207 VAL MG2 . 51863 1 96 . 1 . 1 188 188 VAL CG2 C 13 25.42755 . . . . . . . . 207 VAL CG2 . 51863 1 97 . 1 . 1 196 196 VAL HG21 H 1 0.96975 . . . . . . . . 215 VAL MG2 . 51863 1 98 . 1 . 1 196 196 VAL HG22 H 1 0.96975 . . . . . . . . 215 VAL MG2 . 51863 1 99 . 1 . 1 196 196 VAL HG23 H 1 0.96975 . . . . . . . . 215 VAL MG2 . 51863 1 100 . 1 . 1 196 196 VAL CG2 C 13 20.222 . . . . . . . . 215 VAL CG2 . 51863 1 101 . 1 . 1 198 198 LEU HD21 H 1 -0.57266 . . . . . . . . 217 LEU MD2 . 51863 1 102 . 1 . 1 198 198 LEU HD22 H 1 -0.57266 . . . . . . . . 217 LEU MD2 . 51863 1 103 . 1 . 1 198 198 LEU HD23 H 1 -0.57266 . . . . . . . . 217 LEU MD2 . 51863 1 104 . 1 . 1 198 198 LEU CD2 C 13 24.38541 . . . . . . . . 217 LEU CD2 . 51863 1 105 . 1 . 1 201 201 VAL HG21 H 1 -1.38273 . . . . . . . . 220 VAL MG2 . 51863 1 106 . 1 . 1 201 201 VAL HG22 H 1 -1.38273 . . . . . . . . 220 VAL MG2 . 51863 1 107 . 1 . 1 201 201 VAL HG23 H 1 -1.38273 . . . . . . . . 220 VAL MG2 . 51863 1 108 . 1 . 1 201 201 VAL CG2 C 13 20.32219 . . . . . . . . 220 VAL CG2 . 51863 1 109 . 1 . 1 205 205 VAL HG21 H 1 0.94022 . . . . . . . . 224 VAL MG2 . 51863 1 110 . 1 . 1 205 205 VAL HG22 H 1 0.94022 . . . . . . . . 224 VAL MG2 . 51863 1 111 . 1 . 1 205 205 VAL HG23 H 1 0.94022 . . . . . . . . 224 VAL MG2 . 51863 1 112 . 1 . 1 205 205 VAL CG2 C 13 20.67397 . . . . . . . . 224 VAL CG2 . 51863 1 113 . 1 . 1 208 208 VAL HG21 H 1 0.51084 . . . . . . . . 227 VAL MG2 . 51863 1 114 . 1 . 1 208 208 VAL HG22 H 1 0.51084 . . . . . . . . 227 VAL MG2 . 51863 1 115 . 1 . 1 208 208 VAL HG23 H 1 0.51084 . . . . . . . . 227 VAL MG2 . 51863 1 116 . 1 . 1 208 208 VAL CG2 C 13 21.27448 . . . . . . . . 227 VAL CG2 . 51863 1 117 . 1 . 1 209 209 LEU HD21 H 1 0.99393 . . . . . . . . 228 LEU MD2 . 51863 1 118 . 1 . 1 209 209 LEU HD22 H 1 0.99393 . . . . . . . . 228 LEU MD2 . 51863 1 119 . 1 . 1 209 209 LEU HD23 H 1 0.99393 . . . . . . . . 228 LEU MD2 . 51863 1 120 . 1 . 1 209 209 LEU CD2 C 13 22.14779 . . . . . . . . 228 LEU CD2 . 51863 1 121 . 1 . 1 231 231 VAL HG21 H 1 1.16359 . . . . . . . . 250 VAL MG2 . 51863 1 122 . 1 . 1 231 231 VAL HG22 H 1 1.16359 . . . . . . . . 250 VAL MG2 . 51863 1 123 . 1 . 1 231 231 VAL HG23 H 1 1.16359 . . . . . . . . 250 VAL MG2 . 51863 1 124 . 1 . 1 231 231 VAL CG2 C 13 21.70311 . . . . . . . . 250 VAL CG2 . 51863 1 125 . 1 . 1 243 243 VAL HG21 H 1 1.0805 . . . . . . . . 262 VAL MG2 . 51863 1 126 . 1 . 1 243 243 VAL HG22 H 1 1.0805 . . . . . . . . 262 VAL MG2 . 51863 1 127 . 1 . 1 243 243 VAL HG23 H 1 1.0805 . . . . . . . . 262 VAL MG2 . 51863 1 128 . 1 . 1 243 243 VAL CG2 C 13 23.62175 . . . . . . . . 262 VAL CG2 . 51863 1 129 . 1 . 1 247 247 LEU HD21 H 1 0.73705 . . . . . . . . 266 LEU MD2 . 51863 1 130 . 1 . 1 247 247 LEU HD22 H 1 0.73705 . . . . . . . . 266 LEU MD2 . 51863 1 131 . 1 . 1 247 247 LEU HD23 H 1 0.73705 . . . . . . . . 266 LEU MD2 . 51863 1 132 . 1 . 1 247 247 LEU CD2 C 13 21.92026 . . . . . . . . 266 LEU CD2 . 51863 1 133 . 1 . 1 249 249 LEU HD21 H 1 0.99811 . . . . . . . . 268 LEU MD2 . 51863 1 134 . 1 . 1 249 249 LEU HD22 H 1 0.99811 . . . . . . . . 268 LEU MD2 . 51863 1 135 . 1 . 1 249 249 LEU HD23 H 1 0.99811 . . . . . . . . 268 LEU MD2 . 51863 1 136 . 1 . 1 249 249 LEU CD2 C 13 23.08749 . . . . . . . . 268 LEU CD2 . 51863 1 137 . 1 . 1 259 259 LEU HD21 H 1 0.88638 . . . . . . . . 278 LEU MD2 . 51863 1 138 . 1 . 1 259 259 LEU HD22 H 1 0.88638 . . . . . . . . 278 LEU MD2 . 51863 1 139 . 1 . 1 259 259 LEU HD23 H 1 0.88638 . . . . . . . . 278 LEU MD2 . 51863 1 140 . 1 . 1 259 259 LEU CD2 C 13 26.68469 . . . . . . . . 278 LEU CD2 . 51863 1 141 . 1 . 1 260 260 LEU HD21 H 1 1.02382 . . . . . . . . 279 LEU MD2 . 51863 1 142 . 1 . 1 260 260 LEU HD22 H 1 1.02382 . . . . . . . . 279 LEU MD2 . 51863 1 143 . 1 . 1 260 260 LEU HD23 H 1 1.02382 . . . . . . . . 279 LEU MD2 . 51863 1 144 . 1 . 1 260 260 LEU CD2 C 13 23.34441 . . . . . . . . 279 LEU CD2 . 51863 1 145 . 1 . 1 277 277 LEU HD21 H 1 0.23297 . . . . . . . . 296 LEU MD2 . 51863 1 146 . 1 . 1 277 277 LEU HD22 H 1 0.23297 . . . . . . . . 296 LEU MD2 . 51863 1 147 . 1 . 1 277 277 LEU HD23 H 1 0.23297 . . . . . . . . 296 LEU MD2 . 51863 1 148 . 1 . 1 277 277 LEU CD2 C 13 22.51763 . . . . . . . . 296 LEU CD2 . 51863 1 149 . 1 . 1 279 279 VAL HG21 H 1 -0.1909 . . . . . . . . 298 VAL MG2 . 51863 1 150 . 1 . 1 279 279 VAL HG22 H 1 -0.1909 . . . . . . . . 298 VAL MG2 . 51863 1 151 . 1 . 1 279 279 VAL HG23 H 1 -0.1909 . . . . . . . . 298 VAL MG2 . 51863 1 152 . 1 . 1 279 279 VAL CG2 C 13 19.67776 . . . . . . . . 298 VAL CG2 . 51863 1 153 . 1 . 1 280 280 VAL HG21 H 1 0.82907 . . . . . . . . 299 VAL MG2 . 51863 1 154 . 1 . 1 280 280 VAL HG22 H 1 0.82907 . . . . . . . . 299 VAL MG2 . 51863 1 155 . 1 . 1 280 280 VAL HG23 H 1 0.82907 . . . . . . . . 299 VAL MG2 . 51863 1 156 . 1 . 1 280 280 VAL CG2 C 13 21.00612 . . . . . . . . 299 VAL CG2 . 51863 1 157 . 1 . 1 282 282 VAL HG21 H 1 0.7267 . . . . . . . . 301 VAL MG2 . 51863 1 158 . 1 . 1 282 282 VAL HG22 H 1 0.7267 . . . . . . . . 301 VAL MG2 . 51863 1 159 . 1 . 1 282 282 VAL HG23 H 1 0.7267 . . . . . . . . 301 VAL MG2 . 51863 1 160 . 1 . 1 282 282 VAL CG2 C 13 19.35205 . . . . . . . . 301 VAL CG2 . 51863 1 161 . 1 . 1 283 283 LEU HD21 H 1 0.46989 . . . . . . . . 302 LEU MD2 . 51863 1 162 . 1 . 1 283 283 LEU HD22 H 1 0.46989 . . . . . . . . 302 LEU MD2 . 51863 1 163 . 1 . 1 283 283 LEU HD23 H 1 0.46989 . . . . . . . . 302 LEU MD2 . 51863 1 164 . 1 . 1 283 283 LEU CD2 C 13 22.18273 . . . . . . . . 302 LEU CD2 . 51863 1 165 . 1 . 1 287 287 LEU HD21 H 1 0.97233 . . . . . . . . 306 LEU MD2 . 51863 1 166 . 1 . 1 287 287 LEU HD22 H 1 0.97233 . . . . . . . . 306 LEU MD2 . 51863 1 167 . 1 . 1 287 287 LEU HD23 H 1 0.97233 . . . . . . . . 306 LEU MD2 . 51863 1 168 . 1 . 1 287 287 LEU CD2 C 13 22.40043 . . . . . . . . 306 LEU CD2 . 51863 1 169 . 1 . 1 298 298 LEU HD21 H 1 -0.26189 . . . . . . . . 317 LEU MD2 . 51863 1 170 . 1 . 1 298 298 LEU HD22 H 1 -0.26189 . . . . . . . . 317 LEU MD2 . 51863 1 171 . 1 . 1 298 298 LEU HD23 H 1 -0.26189 . . . . . . . . 317 LEU MD2 . 51863 1 172 . 1 . 1 298 298 LEU CD2 C 13 20.78178 . . . . . . . . 317 LEU CD2 . 51863 1 173 . 1 . 1 300 300 VAL HG21 H 1 1.28181 . . . . . . . . 319 VAL MG2 . 51863 1 174 . 1 . 1 300 300 VAL HG22 H 1 1.28181 . . . . . . . . 319 VAL MG2 . 51863 1 175 . 1 . 1 300 300 VAL HG23 H 1 1.28181 . . . . . . . . 319 VAL MG2 . 51863 1 176 . 1 . 1 300 300 VAL CG2 C 13 23.0069 . . . . . . . . 319 VAL CG2 . 51863 1 177 . 1 . 1 301 301 LEU HD21 H 1 1.05974 . . . . . . . . 320 LEU MD2 . 51863 1 178 . 1 . 1 301 301 LEU HD22 H 1 1.05974 . . . . . . . . 320 LEU MD2 . 51863 1 179 . 1 . 1 301 301 LEU HD23 H 1 1.05974 . . . . . . . . 320 LEU MD2 . 51863 1 180 . 1 . 1 301 301 LEU CD2 C 13 23.04845 . . . . . . . . 320 LEU CD2 . 51863 1 181 . 1 . 1 302 302 LEU HD21 H 1 0.89296 . . . . . . . . 321 LEU MD2 . 51863 1 182 . 1 . 1 302 302 LEU HD22 H 1 0.89296 . . . . . . . . 321 LEU MD2 . 51863 1 183 . 1 . 1 302 302 LEU HD23 H 1 0.89296 . . . . . . . . 321 LEU MD2 . 51863 1 184 . 1 . 1 302 302 LEU CD2 C 13 24.03205 . . . . . . . . 321 LEU CD2 . 51863 1 185 . 1 . 1 304 304 LEU HD21 H 1 1.16546 . . . . . . . . 323 LEU MD2 . 51863 1 186 . 1 . 1 304 304 LEU HD22 H 1 1.16546 . . . . . . . . 323 LEU MD2 . 51863 1 187 . 1 . 1 304 304 LEU HD23 H 1 1.16546 . . . . . . . . 323 LEU MD2 . 51863 1 188 . 1 . 1 304 304 LEU CD2 C 13 23.16742 . . . . . . . . 323 LEU CD2 . 51863 1 189 . 1 . 1 312 312 MET HE1 H 1 2.13661 . . . . . . . . 331 MET ME . 51863 1 190 . 1 . 1 312 312 MET HE2 H 1 2.13661 . . . . . . . . 331 MET ME . 51863 1 191 . 1 . 1 312 312 MET HE3 H 1 2.13661 . . . . . . . . 331 MET ME . 51863 1 192 . 1 . 1 312 312 MET CE C 13 17.21576 . . . . . . . . 331 MET CE . 51863 1 193 . 1 . 1 316 316 LEU HD21 H 1 1.08717 . . . . . . . . 335 LEU MD2 . 51863 1 194 . 1 . 1 316 316 LEU HD22 H 1 1.08717 . . . . . . . . 335 LEU MD2 . 51863 1 195 . 1 . 1 316 316 LEU HD23 H 1 1.08717 . . . . . . . . 335 LEU MD2 . 51863 1 196 . 1 . 1 316 316 LEU CD2 C 13 24.19206 . . . . . . . . 335 LEU CD2 . 51863 1 197 . 1 . 1 326 326 LEU HD21 H 1 0.67583 . . . . . . . . 345 LEU MD2 . 51863 1 198 . 1 . 1 326 326 LEU HD22 H 1 0.67583 . . . . . . . . 345 LEU MD2 . 51863 1 199 . 1 . 1 326 326 LEU HD23 H 1 0.67583 . . . . . . . . 345 LEU MD2 . 51863 1 200 . 1 . 1 326 326 LEU CD2 C 13 25.53842 . . . . . . . . 345 LEU CD2 . 51863 1 201 . 1 . 1 330 330 LEU HD21 H 1 -0.08628 . . . . . . . . 349 LEU MD2 . 51863 1 202 . 1 . 1 330 330 LEU HD22 H 1 -0.08628 . . . . . . . . 349 LEU MD2 . 51863 1 203 . 1 . 1 330 330 LEU HD23 H 1 -0.08628 . . . . . . . . 349 LEU MD2 . 51863 1 204 . 1 . 1 330 330 LEU CD2 C 13 21.05111 . . . . . . . . 349 LEU CD2 . 51863 1 205 . 1 . 1 340 340 MET HE1 H 1 2.01332 . . . . . . . . 359 MET ME . 51863 1 206 . 1 . 1 340 340 MET HE2 H 1 2.01332 . . . . . . . . 359 MET ME . 51863 1 207 . 1 . 1 340 340 MET HE3 H 1 2.01332 . . . . . . . . 359 MET ME . 51863 1 208 . 1 . 1 340 340 MET CE C 13 18.66282 . . . . . . . . 359 MET CE . 51863 1 209 . 1 . 1 348 348 MET HE1 H 1 2.09217 . . . . . . . . 367 MET ME . 51863 1 210 . 1 . 1 348 348 MET HE2 H 1 2.09217 . . . . . . . . 367 MET ME . 51863 1 211 . 1 . 1 348 348 MET HE3 H 1 2.09217 . . . . . . . . 367 MET ME . 51863 1 212 . 1 . 1 348 348 MET CE C 13 16.629 . . . . . . . . 367 MET CE . 51863 1 213 . 1 . 1 352 352 LEU HD21 H 1 1.10631 . . . . . . . . 371 LEU MD2 . 51863 1 214 . 1 . 1 352 352 LEU HD22 H 1 1.10631 . . . . . . . . 371 LEU MD2 . 51863 1 215 . 1 . 1 352 352 LEU HD23 H 1 1.10631 . . . . . . . . 371 LEU MD2 . 51863 1 216 . 1 . 1 352 352 LEU CD2 C 13 25.26084 . . . . . . . . 371 LEU CD2 . 51863 1 217 . 1 . 1 353 353 LEU HD21 H 1 0.73944 . . . . . . . . 372 LEU MD2 . 51863 1 218 . 1 . 1 353 353 LEU HD22 H 1 0.73944 . . . . . . . . 372 LEU MD2 . 51863 1 219 . 1 . 1 353 353 LEU HD23 H 1 0.73944 . . . . . . . . 372 LEU MD2 . 51863 1 220 . 1 . 1 353 353 LEU CD2 C 13 26.57472 . . . . . . . . 372 LEU CD2 . 51863 1 221 . 1 . 1 366 366 LEU HD21 H 1 0.55747 . . . . . . . . 385 LEU MD2 . 51863 1 222 . 1 . 1 366 366 LEU HD22 H 1 0.55747 . . . . . . . . 385 LEU MD2 . 51863 1 223 . 1 . 1 366 366 LEU HD23 H 1 0.55747 . . . . . . . . 385 LEU MD2 . 51863 1 224 . 1 . 1 366 366 LEU CD2 C 13 21.02119 . . . . . . . . 385 LEU CD2 . 51863 1 225 . 1 . 1 369 369 LEU HD21 H 1 0.21389 . . . . . . . . 388 LEU MD2 . 51863 1 226 . 1 . 1 369 369 LEU HD22 H 1 0.21389 . . . . . . . . 388 LEU MD2 . 51863 1 227 . 1 . 1 369 369 LEU HD23 H 1 0.21389 . . . . . . . . 388 LEU MD2 . 51863 1 228 . 1 . 1 369 369 LEU CD2 C 13 24.41646 . . . . . . . . 388 LEU CD2 . 51863 1 229 . 1 . 1 379 379 VAL HG21 H 1 0.74245 . . . . . . . . 398 VAL MG2 . 51863 1 230 . 1 . 1 379 379 VAL HG22 H 1 0.74245 . . . . . . . . 398 VAL MG2 . 51863 1 231 . 1 . 1 379 379 VAL HG23 H 1 0.74245 . . . . . . . . 398 VAL MG2 . 51863 1 232 . 1 . 1 379 379 VAL CG2 C 13 22.19136 . . . . . . . . 398 VAL CG2 . 51863 1 233 . 1 . 1 388 388 VAL HG21 H 1 1.00936 . . . . . . . . 407 VAL MG2 . 51863 1 234 . 1 . 1 388 388 VAL HG22 H 1 1.00936 . . . . . . . . 407 VAL MG2 . 51863 1 235 . 1 . 1 388 388 VAL HG23 H 1 1.00936 . . . . . . . . 407 VAL MG2 . 51863 1 236 . 1 . 1 388 388 VAL CG2 C 13 19.52478 . . . . . . . . 407 VAL CG2 . 51863 1 237 . 1 . 1 400 400 LEU HD21 H 1 0.99902 . . . . . . . . 419 LEU MD2 . 51863 1 238 . 1 . 1 400 400 LEU HD22 H 1 0.99902 . . . . . . . . 419 LEU MD2 . 51863 1 239 . 1 . 1 400 400 LEU HD23 H 1 0.99902 . . . . . . . . 419 LEU MD2 . 51863 1 240 . 1 . 1 400 400 LEU CD2 C 13 23.59351 . . . . . . . . 419 LEU CD2 . 51863 1 241 . 1 . 1 402 402 VAL HG21 H 1 1.01899 . . . . . . . . 421 VAL MG2 . 51863 1 242 . 1 . 1 402 402 VAL HG22 H 1 1.01899 . . . . . . . . 421 VAL MG2 . 51863 1 243 . 1 . 1 402 402 VAL HG23 H 1 1.01899 . . . . . . . . 421 VAL MG2 . 51863 1 244 . 1 . 1 402 402 VAL CG2 C 13 20.39049 . . . . . . . . 421 VAL CG2 . 51863 1 245 . 1 . 1 411 411 VAL HG21 H 1 0.98956 . . . . . . . . 430 VAL MG2 . 51863 1 246 . 1 . 1 411 411 VAL HG22 H 1 0.98956 . . . . . . . . 430 VAL MG2 . 51863 1 247 . 1 . 1 411 411 VAL HG23 H 1 0.98956 . . . . . . . . 430 VAL MG2 . 51863 1 248 . 1 . 1 411 411 VAL CG2 C 13 20.33465 . . . . . . . . 430 VAL CG2 . 51863 1 249 . 1 . 1 421 421 LEU HD21 H 1 0.9186 . . . . . . . . 440 LEU MD2 . 51863 1 250 . 1 . 1 421 421 LEU HD22 H 1 0.9186 . . . . . . . . 440 LEU MD2 . 51863 1 251 . 1 . 1 421 421 LEU HD23 H 1 0.9186 . . . . . . . . 440 LEU MD2 . 51863 1 252 . 1 . 1 421 421 LEU CD2 C 13 23.48403 . . . . . . . . 440 LEU CD2 . 51863 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51863 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'PDIA6 MLVpS methyl group assignment' _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 'state B' _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' . . . 51863 2 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 . . 51863 2 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 . 1 279 279 VAL HG21 H 1 -0.12843 . . . . . . . . 298 VAL MG2 . 51863 2 2 . 1 . 1 279 279 VAL HG22 H 1 -0.12843 . . . . . . . . 298 VAL MG2 . 51863 2 3 . 1 . 1 279 279 VAL HG23 H 1 -0.12843 . . . . . . . . 298 VAL MG2 . 51863 2 4 . 1 . 1 279 279 VAL CG2 C 13 20.06348 . . . . . . . . 298 VAL CG2 . 51863 2 5 . 1 . 1 280 280 VAL HG21 H 1 0.79433 . . . . . . . . 299 VAL MG2 . 51863 2 6 . 1 . 1 280 280 VAL HG22 H 1 0.79433 . . . . . . . . 299 VAL MG2 . 51863 2 7 . 1 . 1 280 280 VAL HG23 H 1 0.79433 . . . . . . . . 299 VAL MG2 . 51863 2 8 . 1 . 1 280 280 VAL CG2 C 13 20.85878 . . . . . . . . 299 VAL CG2 . 51863 2 9 . 1 . 1 282 282 VAL HG21 H 1 0.73696 . . . . . . . . 301 VAL MG2 . 51863 2 10 . 1 . 1 282 282 VAL HG22 H 1 0.73696 . . . . . . . . 301 VAL MG2 . 51863 2 11 . 1 . 1 282 282 VAL HG23 H 1 0.73696 . . . . . . . . 301 VAL MG2 . 51863 2 12 . 1 . 1 282 282 VAL CG2 C 13 19.50117 . . . . . . . . 301 VAL CG2 . 51863 2 13 . 1 . 1 301 301 LEU HD21 H 1 1.05719 . . . . . . . . 320 LEU MD2 . 51863 2 14 . 1 . 1 301 301 LEU HD22 H 1 1.05719 . . . . . . . . 320 LEU MD2 . 51863 2 15 . 1 . 1 301 301 LEU HD23 H 1 1.05719 . . . . . . . . 320 LEU MD2 . 51863 2 16 . 1 . 1 301 301 LEU CD2 C 13 22.95934 . . . . . . . . 320 LEU CD2 . 51863 2 17 . 1 . 1 302 302 LEU HD21 H 1 0.88274 . . . . . . . . 321 LEU MD2 . 51863 2 18 . 1 . 1 302 302 LEU HD22 H 1 0.88274 . . . . . . . . 321 LEU MD2 . 51863 2 19 . 1 . 1 302 302 LEU HD23 H 1 0.88274 . . . . . . . . 321 LEU MD2 . 51863 2 20 . 1 . 1 302 302 LEU CD2 C 13 23.93782 . . . . . . . . 321 LEU CD2 . 51863 2 21 . 1 . 1 312 312 MET HE1 H 1 2.12152 . . . . . . . . 331 MET ME . 51863 2 22 . 1 . 1 312 312 MET HE2 H 1 2.12152 . . . . . . . . 331 MET ME . 51863 2 23 . 1 . 1 312 312 MET HE3 H 1 2.12152 . . . . . . . . 331 MET ME . 51863 2 24 . 1 . 1 312 312 MET CE C 13 17.16999 . . . . . . . . 331 MET CE . 51863 2 25 . 1 . 1 316 316 LEU HD21 H 1 1.0813 . . . . . . . . 335 LEU MD2 . 51863 2 26 . 1 . 1 316 316 LEU HD22 H 1 1.0813 . . . . . . . . 335 LEU MD2 . 51863 2 27 . 1 . 1 316 316 LEU HD23 H 1 1.0813 . . . . . . . . 335 LEU MD2 . 51863 2 28 . 1 . 1 316 316 LEU CD2 C 13 24.04443 . . . . . . . . 335 LEU CD2 . 51863 2 29 . 1 . 1 340 340 MET HE1 H 1 1.98743 . . . . . . . . 359 MET ME . 51863 2 30 . 1 . 1 340 340 MET HE2 H 1 1.98743 . . . . . . . . 359 MET ME . 51863 2 31 . 1 . 1 340 340 MET HE3 H 1 1.98743 . . . . . . . . 359 MET ME . 51863 2 32 . 1 . 1 340 340 MET CE C 13 18.66559 . . . . . . . . 359 MET CE . 51863 2 33 . 1 . 1 348 348 MET HE1 H 1 2.03577 . . . . . . . . 367 MET ME . 51863 2 34 . 1 . 1 348 348 MET HE2 H 1 2.03577 . . . . . . . . 367 MET ME . 51863 2 35 . 1 . 1 348 348 MET HE3 H 1 2.03577 . . . . . . . . 367 MET ME . 51863 2 36 . 1 . 1 348 348 MET CE C 13 16.55884 . . . . . . . . 367 MET CE . 51863 2 37 . 1 . 1 352 352 LEU HD21 H 1 1.12738 . . . . . . . . 371 LEU MD2 . 51863 2 38 . 1 . 1 352 352 LEU HD22 H 1 1.12738 . . . . . . . . 371 LEU MD2 . 51863 2 39 . 1 . 1 352 352 LEU HD23 H 1 1.12738 . . . . . . . . 371 LEU MD2 . 51863 2 40 . 1 . 1 352 352 LEU CD2 C 13 25.42193 . . . . . . . . 371 LEU CD2 . 51863 2 41 . 1 . 1 366 366 LEU HD21 H 1 0.53804 . . . . . . . . 385 LEU MD2 . 51863 2 42 . 1 . 1 366 366 LEU HD22 H 1 0.53804 . . . . . . . . 385 LEU MD2 . 51863 2 43 . 1 . 1 366 366 LEU HD23 H 1 0.53804 . . . . . . . . 385 LEU MD2 . 51863 2 44 . 1 . 1 366 366 LEU CD2 C 13 21.03768 . . . . . . . . 385 LEU CD2 . 51863 2 45 . 1 . 1 369 369 LEU HD21 H 1 0.00321 . . . . . . . . 388 LEU MD2 . 51863 2 46 . 1 . 1 369 369 LEU HD22 H 1 0.00321 . . . . . . . . 388 LEU MD2 . 51863 2 47 . 1 . 1 369 369 LEU HD23 H 1 0.00321 . . . . . . . . 388 LEU MD2 . 51863 2 48 . 1 . 1 369 369 LEU CD2 C 13 23.98683 . . . . . . . . 388 LEU CD2 . 51863 2 49 . 1 . 1 388 388 VAL HG21 H 1 1.00598 . . . . . . . . 407 VAL MG2 . 51863 2 50 . 1 . 1 388 388 VAL HG22 H 1 1.00598 . . . . . . . . 407 VAL MG2 . 51863 2 51 . 1 . 1 388 388 VAL HG23 H 1 1.00598 . . . . . . . . 407 VAL MG2 . 51863 2 52 . 1 . 1 388 388 VAL CG2 C 13 19.60028 . . . . . . . . 407 VAL CG2 . 51863 2 stop_ save_