################################### # 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 25929 _Assigned_chem_shift_list.ID 1 _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 TROSY HSQC' . . . 25929 1 2 '3D TROSY HNCA' . . . 25929 1 3 '3D TROSY HN(CO)CA' . . . 25929 1 4 '3D TROSY HN(CA)CO' . . . 25929 1 5 '3D TROSY HNCO' . . . 25929 1 6 '3D 1H-15N NOESY' . . . 25929 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 2 $XEASY . . 25929 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 ASN C C 13 175.924 0.020 . 1 . . . A 168 ASN C . 25929 1 2 . 1 1 2 2 ASN CA C 13 50.858 0.002 . 1 . . . A 168 ASN CA . 25929 1 3 . 1 1 3 3 ARG H H 1 8.918 0.001 . 1 . . . A 169 ARG H . 25929 1 4 . 1 1 3 3 ARG C C 13 177.148 0.006 . 1 . . . A 169 ARG C . 25929 1 5 . 1 1 3 3 ARG CA C 13 54.976 0.010 . 1 . . . A 169 ARG CA . 25929 1 6 . 1 1 3 3 ARG N N 15 122.349 0.012 . 1 . . . A 169 ARG N . 25929 1 7 . 1 1 4 4 LEU H H 1 8.395 0.001 . 1 . . . A 170 LEU H . 25929 1 8 . 1 1 4 4 LEU C C 13 179.582 0.020 . 1 . . . A 170 LEU C . 25929 1 9 . 1 1 4 4 LEU CA C 13 54.401 0.027 . 1 . . . A 170 LEU CA . 25929 1 10 . 1 1 4 4 LEU N N 15 120.068 0.011 . 1 . . . A 170 LEU N . 25929 1 11 . 1 1 5 5 TRP H H 1 7.967 0.002 . 1 . . . A 171 TRP H . 25929 1 12 . 1 1 5 5 TRP C C 13 177.703 0.010 . 1 . . . A 171 TRP C . 25929 1 13 . 1 1 5 5 TRP CA C 13 57.089 0.030 . 1 . . . A 171 TRP CA . 25929 1 14 . 1 1 5 5 TRP N N 15 120.110 0.009 . 1 . . . A 171 TRP N . 25929 1 15 . 1 1 6 6 LEU H H 1 7.458 0.001 . 1 . . . A 172 LEU H . 25929 1 16 . 1 1 6 6 LEU C C 13 178.035 0.040 . 1 . . . A 172 LEU C . 25929 1 17 . 1 1 6 6 LEU CA C 13 54.778 0.004 . 1 . . . A 172 LEU CA . 25929 1 18 . 1 1 6 6 LEU N N 15 120.127 0.010 . 1 . . . A 172 LEU N . 25929 1 19 . 1 1 7 7 LEU H H 1 7.746 0.001 . 1 . . . A 173 LEU H . 25929 1 20 . 1 1 7 7 LEU C C 13 177.691 0.030 . 1 . . . A 173 LEU C . 25929 1 21 . 1 1 7 7 LEU CA C 13 54.782 0.022 . 1 . . . A 173 LEU CA . 25929 1 22 . 1 1 7 7 LEU N N 15 117.233 0.014 . 1 . . . A 173 LEU N . 25929 1 23 . 1 1 8 8 THR H H 1 7.806 0.002 . 1 . . . A 174 THR H . 25929 1 24 . 1 1 8 8 THR C C 13 175.536 0.008 . 1 . . . A 174 THR C . 25929 1 25 . 1 1 8 8 THR CA C 13 64.504 0.055 . 1 . . . A 174 THR CA . 25929 1 26 . 1 1 8 8 THR N N 15 113.615 0.014 . 1 . . . A 174 THR N . 25929 1 27 . 1 1 9 9 ILE H H 1 7.612 0.002 . 1 . . . A 175 ILE H . 25929 1 28 . 1 1 9 9 ILE C C 13 176.703 0.010 . 1 . . . A 175 ILE C . 25929 1 29 . 1 1 9 9 ILE CA C 13 61.682 0.056 . 1 . . . A 175 ILE CA . 25929 1 30 . 1 1 9 9 ILE N N 15 118.908 0.013 . 1 . . . A 175 ILE N . 25929 1 31 . 1 1 10 10 LEU H H 1 7.639 0.001 . 1 . . . A 176 LEU H . 25929 1 32 . 1 1 10 10 LEU C C 13 177.778 0.009 . 1 . . . A 176 LEU C . 25929 1 33 . 1 1 10 10 LEU CA C 13 55.175 0.043 . 1 . . . A 176 LEU CA . 25929 1 34 . 1 1 10 10 LEU N N 15 117.607 0.018 . 1 . . . A 176 LEU N . 25929 1 35 . 1 1 11 11 VAL H H 1 7.825 0.001 . 1 . . . A 177 VAL H . 25929 1 36 . 1 1 11 11 VAL C C 13 176.264 0.020 . 1 . . . A 177 VAL C . 25929 1 37 . 1 1 11 11 VAL CA C 13 62.800 0.049 . 1 . . . A 177 VAL CA . 25929 1 38 . 1 1 11 11 VAL N N 15 115.153 0.010 . 1 . . . A 177 VAL N . 25929 1 39 . 1 1 12 12 LEU H H 1 7.438 0.001 . 1 . . . A 178 LEU H . 25929 1 40 . 1 1 12 12 LEU C C 13 177.397 0.011 . 1 . . . A 178 LEU C . 25929 1 41 . 1 1 12 12 LEU CA C 13 53.595 0.004 . 1 . . . A 178 LEU CA . 25929 1 42 . 1 1 12 12 LEU N N 15 115.964 0.012 . 1 . . . A 178 LEU N . 25929 1 43 . 1 1 13 13 LEU H H 1 7.841 0.001 . 1 . . . A 179 LEU H . 25929 1 44 . 1 1 13 13 LEU C C 13 178.471 0.023 . 1 . . . A 179 LEU C . 25929 1 45 . 1 1 13 13 LEU CA C 13 54.354 0.022 . 1 . . . A 179 LEU CA . 25929 1 46 . 1 1 13 13 LEU N N 15 115.601 0.008 . 1 . . . A 179 LEU N . 25929 1 47 . 1 1 14 14 ILE H H 1 7.818 0.001 . 1 . . . A 180 ILE H . 25929 1 48 . 1 1 14 14 ILE CA C 13 64.072 0.012 . 1 . . . A 180 ILE CA . 25929 1 49 . 1 1 14 14 ILE N N 15 115.987 0.009 . 1 . . . A 180 ILE N . 25929 1 50 . 1 1 15 15 PRO C C 13 177.711 0.024 . 1 . . . A 181 PRO C . 25929 1 51 . 1 1 15 15 PRO CA C 13 62.637 0.061 . 1 . . . A 181 PRO CA . 25929 1 52 . 1 1 16 16 LEU H H 1 7.076 0.001 . 1 . . . A 182 LEU H . 25929 1 53 . 1 1 16 16 LEU C C 13 178.099 0.014 . 1 . . . A 182 LEU C . 25929 1 54 . 1 1 16 16 LEU CA C 13 55.383 0.027 . 1 . . . A 182 LEU CA . 25929 1 55 . 1 1 16 16 LEU N N 15 115.512 0.010 . 1 . . . A 182 LEU N . 25929 1 56 . 1 1 17 17 VAL H H 1 8.198 0.001 . 1 . . . A 183 VAL H . 25929 1 57 . 1 1 17 17 VAL C C 13 177.565 0.035 . 1 . . . A 183 VAL C . 25929 1 58 . 1 1 17 17 VAL CA C 13 63.646 0.046 . 1 . . . A 183 VAL CA . 25929 1 59 . 1 1 17 17 VAL N N 15 118.882 0.021 . 1 . . . A 183 VAL N . 25929 1 60 . 1 1 18 18 PHE H H 1 7.711 0.001 . 1 . . . A 184 PHE H . 25929 1 61 . 1 1 18 18 PHE C C 13 177.952 0.031 . 1 . . . A 184 PHE C . 25929 1 62 . 1 1 18 18 PHE CA C 13 59.073 0.035 . 1 . . . A 184 PHE CA . 25929 1 63 . 1 1 18 18 PHE N N 15 118.338 0.012 . 1 . . . A 184 PHE N . 25929 1 64 . 1 1 19 19 ILE H H 1 8.403 0.002 . 1 . . . A 185 ILE H . 25929 1 65 . 1 1 19 19 ILE C C 13 177.224 0.025 . 1 . . . A 185 ILE C . 25929 1 66 . 1 1 19 19 ILE CA C 13 61.943 0.054 . 1 . . . A 185 ILE CA . 25929 1 67 . 1 1 19 19 ILE N N 15 119.702 0.022 . 1 . . . A 185 ILE N . 25929 1 68 . 1 1 20 20 TYR H H 1 8.383 0.001 . 1 . . . A 186 TYR H . 25929 1 69 . 1 1 20 20 TYR C C 13 176.756 0.031 . 1 . . . A 186 TYR C . 25929 1 70 . 1 1 20 20 TYR CA C 13 58.935 0.038 . 1 . . . A 186 TYR CA . 25929 1 71 . 1 1 20 20 TYR N N 15 121.214 0.013 . 1 . . . A 186 TYR N . 25929 1 72 . 1 1 21 21 ARG H H 1 8.218 0.001 . 1 . . . A 187 ARG H . 25929 1 73 . 1 1 21 21 ARG C C 13 178.319 0.010 . 1 . . . A 187 ARG C . 25929 1 74 . 1 1 21 21 ARG CA C 13 56.007 0.013 . 1 . . . A 187 ARG CA . 25929 1 75 . 1 1 21 21 ARG N N 15 116.735 0.020 . 1 . . . A 187 ARG N . 25929 1 76 . 1 1 22 22 LYS H H 1 7.581 0.002 . 1 . . . A 188 LYS H . 25929 1 77 . 1 1 22 22 LYS C C 13 178.199 0.000 . 1 . . . A 188 LYS C . 25929 1 78 . 1 1 22 22 LYS CA C 13 55.202 0.023 . 1 . . . A 188 LYS CA . 25929 1 79 . 1 1 22 22 LYS N N 15 118.514 0.014 . 1 . . . A 188 LYS N . 25929 1 80 . 1 1 23 23 TYR H H 1 7.831 0.001 . 1 . . . A 189 TYR H . 25929 1 81 . 1 1 23 23 TYR C C 13 176.618 0.034 . 1 . . . A 189 TYR C . 25929 1 82 . 1 1 23 23 TYR CA C 13 57.091 0.032 . 1 . . . A 189 TYR CA . 25929 1 83 . 1 1 23 23 TYR N N 15 118.092 0.009 . 1 . . . A 189 TYR N . 25929 1 84 . 1 1 24 24 ARG H H 1 7.733 0.001 . 1 . . . A 190 ARG H . 25929 1 85 . 1 1 24 24 ARG C C 13 176.584 0.006 . 1 . . . A 190 ARG C . 25929 1 86 . 1 1 24 24 ARG CA C 13 53.377 0.001 . 1 . . . A 190 ARG CA . 25929 1 87 . 1 1 24 24 ARG N N 15 119.194 0.010 . 1 . . . A 190 ARG N . 25929 1 88 . 1 1 25 25 LYS H H 1 7.720 0.001 . 1 . . . A 191 LYS H . 25929 1 89 . 1 1 25 25 LYS C C 13 176.700 0.010 . 1 . . . A 191 LYS C . 25929 1 90 . 1 1 25 25 LYS CA C 13 53.412 0.009 . 1 . . . A 191 LYS CA . 25929 1 91 . 1 1 25 25 LYS N N 15 120.820 0.016 . 1 . . . A 191 LYS N . 25929 1 92 . 1 1 26 26 ARG H H 1 7.816 0.002 . 1 . . . A 192 ARG H . 25929 1 93 . 1 1 26 26 ARG C C 13 176.144 0.009 . 1 . . . A 192 ARG C . 25929 1 94 . 1 1 26 26 ARG CA C 13 53.237 0.021 . 1 . . . A 192 ARG CA . 25929 1 95 . 1 1 26 26 ARG N N 15 122.029 0.018 . 1 . . . A 192 ARG N . 25929 1 96 . 1 1 27 27 LYS H H 1 8.094 0.001 . 1 . . . A 193 LYS H . 25929 1 97 . 1 1 27 27 LYS C C 13 175.657 0.030 . 1 . . . A 193 LYS C . 25929 1 98 . 1 1 27 27 LYS CA C 13 53.070 0.022 . 1 . . . A 193 LYS CA . 25929 1 99 . 1 1 27 27 LYS N N 15 123.054 0.015 . 1 . . . A 193 LYS N . 25929 1 100 . 1 1 28 28 SER H H 1 7.758 0.002 . 1 . . . A 194 SER H . 25929 1 101 . 1 1 28 28 SER CA C 13 56.936 0.007 . 1 . . . A 194 SER CA . 25929 1 102 . 1 1 28 28 SER N N 15 123.159 0.019 . 1 . . . A 194 SER N . 25929 1 stop_ save_