################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18803 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18803 1 2 'BEST 3D HNCACB' . . . 18803 1 3 '3D HBHA(CO)NH' . . . 18803 1 5 'BEST 3D CBCA(CO)NH' . . . 18803 1 6 'BEST 3D HNCA' . . . 18803 1 7 'BEST 3D HNCO' . . . 18803 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 3 3 PRO CA C 13 64.124 0.054 . 1 . . . . . 199 PRO CA . 18803 1 2 . 1 . 1 3 3 PRO CB C 13 33.086 0.008 . 1 . . . . . 199 PRO CB . 18803 1 3 . 1 . 1 4 4 ALA H H 1 8.455 0.002 . 1 . . . . . 200 ALA H . 18803 1 4 . 1 . 1 4 4 ALA CA C 13 53.572 0.018 . 1 . . . . . 200 ALA CA . 18803 1 5 . 1 . 1 4 4 ALA CB C 13 20.150 0.077 . 1 . . . . . 200 ALA CB . 18803 1 6 . 1 . 1 4 4 ALA N N 15 124.234 0.202 . 1 . . . . . 200 ALA N . 18803 1 7 . 1 . 1 5 5 SER H H 1 8.281 0.001 . 1 . . . . . 201 SER H . 18803 1 8 . 1 . 1 5 5 SER CA C 13 59.178 0.039 . 1 . . . . . 201 SER CA . 18803 1 9 . 1 . 1 5 5 SER CB C 13 64.689 0 . 1 . . . . . 201 SER CB . 18803 1 10 . 1 . 1 5 5 SER N N 15 114.791 0.025 . 1 . . . . . 201 SER N . 18803 1 11 . 1 . 1 7 7 SER CA C 13 59.557 0.029 . 1 . . . . . 203 SER CA . 18803 1 12 . 1 . 1 7 7 SER CB C 13 64.696 0.022 . 1 . . . . . 203 SER CB . 18803 1 13 . 1 . 1 8 8 GLY H H 1 8.459 0.002 . 1 . . . . . 204 GLY H . 18803 1 14 . 1 . 1 8 8 GLY CA C 13 46.347 0.077 . 1 . . . . . 204 GLY CA . 18803 1 15 . 1 . 1 8 8 GLY N N 15 111.013 0.096 . 1 . . . . . 204 GLY N . 18803 1 16 . 1 . 1 9 9 SER H H 1 8.254 0.001 . 1 . . . . . 205 SER H . 18803 1 17 . 1 . 1 9 9 SER CA C 13 59.437 0.038 . 1 . . . . . 205 SER CA . 18803 1 18 . 1 . 1 9 9 SER CB C 13 64.737 0.029 . 1 . . . . . 205 SER CB . 18803 1 19 . 1 . 1 9 9 SER N N 15 115.796 0.027 . 1 . . . . . 205 SER N . 18803 1 20 . 1 . 1 10 10 ARG H H 1 8.482 0.001 . 1 . . . . . 206 ARG H . 18803 1 21 . 1 . 1 10 10 ARG CA C 13 57.173 0.061 . 1 . . . . . 206 ARG CA . 18803 1 22 . 1 . 1 10 10 ARG CB C 13 31.568 0.077 . 1 . . . . . 206 ARG CB . 18803 1 23 . 1 . 1 10 10 ARG N N 15 123.132 0.101 . 1 . . . . . 206 ARG N . 18803 1 24 . 1 . 1 11 11 SER H H 1 8.344 0.004 . 1 . . . . . 207 SER H . 18803 1 25 . 1 . 1 11 11 SER CA C 13 59.495 0.057 . 1 . . . . . 207 SER CA . 18803 1 26 . 1 . 1 11 11 SER CB C 13 64.602 0.019 . 1 . . . . . 207 SER CB . 18803 1 27 . 1 . 1 11 11 SER N N 15 116.858 0.087 . 1 . . . . . 207 SER N . 18803 1 28 . 1 . 1 12 12 GLN H H 1 8.431 0.002 . 1 . . . . . 208 GLN H . 18803 1 29 . 1 . 1 12 12 GLN CA C 13 56.828 0.02 . 1 . . . . . 208 GLN CA . 18803 1 30 . 1 . 1 12 12 GLN CB C 13 30.385 0.042 . 1 . . . . . 208 GLN CB . 18803 1 31 . 1 . 1 12 12 GLN N N 15 122.311 0.095 . 1 . . . . . 208 GLN N . 18803 1 32 . 1 . 1 13 13 SER H H 1 8.350 0.002 . 1 . . . . . 209 SER H . 18803 1 33 . 1 . 1 13 13 SER CA C 13 59.344 0.012 . 1 . . . . . 209 SER CA . 18803 1 34 . 1 . 1 13 13 SER CB C 13 64.675 0.005 . 1 . . . . . 209 SER CB . 18803 1 35 . 1 . 1 13 13 SER N N 15 117.133 0.026 . 1 . . . . . 209 SER N . 18803 1 36 . 1 . 1 14 14 ARG H H 1 8.422 0.002 . 1 . . . . . 210 ARG H . 18803 1 37 . 1 . 1 14 14 ARG CA C 13 56.969 0.037 . 1 . . . . . 210 ARG CA . 18803 1 38 . 1 . 1 14 14 ARG CB C 13 31.895 0.055 . 1 . . . . . 210 ARG CB . 18803 1 39 . 1 . 1 14 14 ARG N N 15 123.171 0.074 . 1 . . . . . 210 ARG N . 18803 1 40 . 1 . 1 15 15 GLY H H 1 8.286 0.002 . 1 . . . . . 211 GLY H . 18803 1 41 . 1 . 1 15 15 GLY CA C 13 45.596 0.086 . 1 . . . . . 211 GLY CA . 18803 1 42 . 1 . 1 15 15 GLY N N 15 109.912 0.115 . 1 . . . . . 211 GLY N . 18803 1 43 . 1 . 1 16 16 PRO CA C 13 64.366 0.061 . 1 . . . . . 212 PRO CA . 18803 1 44 . 1 . 1 16 16 PRO CB C 13 33.072 0.067 . 1 . . . . . 212 PRO CB . 18803 1 45 . 1 . 1 17 17 ASN H H 1 8.566 0.001 . 1 . . . . . 213 ASN H . 18803 1 46 . 1 . 1 17 17 ASN CA C 13 54.233 0.072 . 1 . . . . . 213 ASN CA . 18803 1 47 . 1 . 1 17 17 ASN CB C 13 39.638 0.056 . 1 . . . . . 213 ASN CB . 18803 1 48 . 1 . 1 17 17 ASN N N 15 118.399 0.033 . 1 . . . . . 213 ASN N . 18803 1 49 . 1 . 1 18 18 ASN H H 1 8.314 0.001 . 1 . . . . . 214 ASN H . 18803 1 50 . 1 . 1 18 18 ASN CA C 13 54.337 0.024 . 1 . . . . . 214 ASN CA . 18803 1 51 . 1 . 1 18 18 ASN CB C 13 39.730 0.029 . 1 . . . . . 214 ASN CB . 18803 1 52 . 1 . 1 18 18 ASN N N 15 119.308 0.046 . 1 . . . . . 214 ASN N . 18803 1 53 . 1 . 1 19 19 ARG H H 1 8.230 0.002 . 1 . . . . . 215 ARG H . 18803 1 54 . 1 . 1 19 19 ARG CA C 13 57.207 0.013 . 1 . . . . . 215 ARG CA . 18803 1 55 . 1 . 1 19 19 ARG CB C 13 31.542 0.066 . 1 . . . . . 215 ARG CB . 18803 1 56 . 1 . 1 19 19 ARG N N 15 121.143 0.073 . 1 . . . . . 215 ARG N . 18803 1 57 . 1 . 1 20 20 ALA H H 1 8.266 0.001 . 1 . . . . . 216 ALA H . 18803 1 58 . 1 . 1 20 20 ALA CA C 13 53.584 0.018 . 1 . . . . . 216 ALA CA . 18803 1 59 . 1 . 1 20 20 ALA CB C 13 20.215 0.004 . 1 . . . . . 216 ALA CB . 18803 1 60 . 1 . 1 20 20 ALA N N 15 124.885 0.133 . 1 . . . . . 216 ALA N . 18803 1 61 . 1 . 1 21 21 ARG H H 1 8.319 0.001 . 1 . . . . . 217 ARG H . 18803 1 62 . 1 . 1 21 21 ARG CA C 13 57.055 0.015 . 1 . . . . . 217 ARG CA . 18803 1 63 . 1 . 1 21 21 ARG CB C 13 31.779 0.009 . 1 . . . . . 217 ARG CB . 18803 1 64 . 1 . 1 21 21 ARG N N 15 120.459 0.059 . 1 . . . . . 217 ARG N . 18803 1 65 . 1 . 1 22 22 SER H H 1 8.372 0 . 1 . . . . . 218 SER H . 18803 1 66 . 1 . 1 22 22 SER CA C 13 59.287 0.027 . 1 . . . . . 218 SER CA . 18803 1 67 . 1 . 1 22 22 SER CB C 13 64.739 0 . 1 . . . . . 218 SER CB . 18803 1 68 . 1 . 1 22 22 SER N N 15 117.020 0.026 . 1 . . . . . 218 SER N . 18803 1 69 . 1 . 1 23 23 SER H H 1 8.435 0 . 1 . . . . . 219 SER H . 18803 1 70 . 1 . 1 23 23 SER CA C 13 59.394 0.009 . 1 . . . . . 219 SER CA . 18803 1 71 . 1 . 1 23 23 SER CB C 13 64.734 0 . 1 . . . . . 219 SER CB . 18803 1 72 . 1 . 1 23 23 SER N N 15 117.932 0.006 . 1 . . . . . 219 SER N . 18803 1 73 . 1 . 1 24 24 SER H H 1 8.365 0 . 1 . . . . . 220 SER H . 18803 1 74 . 1 . 1 24 24 SER CA C 13 59.609 0.028 . 1 . . . . . 220 SER CA . 18803 1 75 . 1 . 1 24 24 SER CB C 13 64.680 0.004 . 1 . . . . . 220 SER CB . 18803 1 76 . 1 . 1 24 24 SER N N 15 117.499 0.011 . 1 . . . . . 220 SER N . 18803 1 77 . 1 . 1 25 25 ASN H H 1 8.402 0.002 . 1 . . . . . 221 ASN H . 18803 1 78 . 1 . 1 25 25 ASN CA C 13 54.252 0.033 . 1 . . . . . 221 ASN CA . 18803 1 79 . 1 . 1 25 25 ASN CB C 13 39.692 0.051 . 1 . . . . . 221 ASN CB . 18803 1 80 . 1 . 1 25 25 ASN N N 15 120.541 0.073 . 1 . . . . . 221 ASN N . 18803 1 81 . 1 . 1 26 26 GLN H H 1 8.250 0.001 . 1 . . . . . 222 GLN H . 18803 1 82 . 1 . 1 26 26 GLN CA C 13 56.862 0.004 . 1 . . . . . 222 GLN CA . 18803 1 83 . 1 . 1 26 26 GLN CB C 13 30.363 0.081 . 1 . . . . . 222 GLN CB . 18803 1 84 . 1 . 1 26 26 GLN N N 15 120.343 0.056 . 1 . . . . . 222 GLN N . 18803 1 85 . 1 . 1 27 27 ARG H H 1 8.350 0.001 . 1 . . . . . 223 ARG H . 18803 1 86 . 1 . 1 27 27 ARG CA C 13 56.997 0.026 . 1 . . . . . 223 ARG CA . 18803 1 87 . 1 . 1 27 27 ARG CB C 13 31.689 0.118 . 1 . . . . . 223 ARG CB . 18803 1 88 . 1 . 1 27 27 ARG N N 15 122.252 0.08 . 1 . . . . . 223 ARG N . 18803 1 89 . 1 . 1 28 28 GLN H H 1 8.423 0.001 . 1 . . . . . 224 GLN H . 18803 1 90 . 1 . 1 28 28 GLN CA C 13 54.553 0.009 . 1 . . . . . 224 GLN CA . 18803 1 91 . 1 . 1 28 28 GLN CB C 13 29.784 0 . 1 . . . . . 224 GLN CB . 18803 1 92 . 1 . 1 28 28 GLN N N 15 122.916 0.115 . 1 . . . . . 224 GLN N . 18803 1 93 . 1 . 1 29 29 PRO CA C 13 64.100 0.068 . 1 . . . . . 225 PRO CA . 18803 1 94 . 1 . 1 29 29 PRO CB C 13 33.064 0.099 . 1 . . . . . 225 PRO CB . 18803 1 95 . 1 . 1 30 30 ALA H H 1 8.469 0.001 . 1 . . . . . 226 ALA H . 18803 1 96 . 1 . 1 30 30 ALA CA C 13 53.564 0.014 . 1 . . . . . 226 ALA CA . 18803 1 97 . 1 . 1 30 30 ALA CB C 13 20.160 0.104 . 1 . . . . . 226 ALA CB . 18803 1 98 . 1 . 1 30 30 ALA N N 15 124.479 0.139 . 1 . . . . . 226 ALA N . 18803 1 99 . 1 . 1 31 31 SER H H 1 8.303 0.001 . 1 . . . . . 227 SER H . 18803 1 100 . 1 . 1 31 31 SER CA C 13 59.252 0.01 . 1 . . . . . 227 SER CA . 18803 1 101 . 1 . 1 31 31 SER CB C 13 64.650 0.021 . 1 . . . . . 227 SER CB . 18803 1 102 . 1 . 1 31 31 SER N N 15 114.762 0.032 . 1 . . . . . 227 SER N . 18803 1 103 . 1 . 1 32 32 THR H H 1 8.057 0.001 . 1 . . . . . 228 THR H . 18803 1 104 . 1 . 1 32 32 THR CA C 13 62.838 0.05 . 1 . . . . . 228 THR CA . 18803 1 105 . 1 . 1 32 32 THR CB C 13 70.752 0.006 . 1 . . . . . 228 THR CB . 18803 1 106 . 1 . 1 32 32 THR N N 15 115.225 0.026 . 1 . . . . . 228 THR N . 18803 1 107 . 1 . 1 33 33 TYR H H 1 8.105 0.001 . 1 . . . . . 229 TYR H . 18803 1 108 . 1 . 1 33 33 TYR CA C 13 58.820 0.002 . 1 . . . . . 229 TYR CA . 18803 1 109 . 1 . 1 33 33 TYR CB C 13 39.773 0.011 . 1 . . . . . 229 TYR CB . 18803 1 110 . 1 . 1 33 33 TYR N N 15 122.513 0.094 . 1 . . . . . 229 TYR N . 18803 1 111 . 1 . 1 34 34 LYS H H 1 7.758 0.001 . 1 . . . . . 230 LYS H . 18803 1 112 . 1 . 1 34 34 LYS CA C 13 58.686 0.02 . 1 . . . . . 230 LYS CA . 18803 1 113 . 1 . 1 34 34 LYS CB C 13 34.959 0 . 1 . . . . . 230 LYS CB . 18803 1 114 . 1 . 1 34 34 LYS N N 15 127.858 0.155 . 1 . . . . . 230 LYS N . 18803 1 stop_ save_