################################### # 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 25930 _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 2 '3D TROSY HNCA' . . . 25930 1 3 '3D TROSY HN(CA)CO' . . . 25930 1 4 '3D TROSY HNCO' . . . 25930 1 5 '3D 15N NOESY TROSY' . . . 25930 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 SER C C 13 174.614 0.000 . 1 . . . A 172 SER C . 25930 1 2 . 1 1 2 2 SER CA C 13 61.835 0.000 . 1 . . . A 172 SER CA . 25930 1 3 . 1 1 3 3 ASN H H 1 8.868 0.001 . 1 . . . A 173 ASN H . 25930 1 4 . 1 1 3 3 ASN C C 13 176.283 0.020 . 1 . . . A 173 ASN C . 25930 1 5 . 1 1 3 3 ASN CA C 13 51.013 0.022 . 1 . . . A 173 ASN CA . 25930 1 6 . 1 1 3 3 ASN N N 15 122.177 0.004 . 1 . . . A 173 ASN N . 25930 1 7 . 1 1 4 4 LEU H H 1 8.448 0.002 . 1 . . . A 174 LEU H . 25930 1 8 . 1 1 4 4 LEU C C 13 179.003 0.010 . 1 . . . A 174 LEU C . 25930 1 9 . 1 1 4 4 LEU CA C 13 57.674 0.022 . 1 . . . A 174 LEU CA . 25930 1 10 . 1 1 4 4 LEU N N 15 120.879 0.008 . 1 . . . A 174 LEU N . 25930 1 11 . 1 1 5 5 GLY H H 1 8.559 0.002 . 1 . . . A 175 GLY H . 25930 1 12 . 1 1 5 5 GLY C C 13 176.118 0.000 . 1 . . . A 175 GLY C . 25930 1 13 . 1 1 5 5 GLY CA C 13 57.381 0.030 . 1 . . . A 175 GLY CA . 25930 1 14 . 1 1 5 5 GLY N N 15 108.644 0.011 . 1 . . . A 175 GLY N . 25930 1 15 . 1 1 6 6 TRP H H 1 7.964 0.002 . 1 . . . A 176 TRP H . 25930 1 16 . 1 1 6 6 TRP C C 13 178.235 0.030 . 1 . . . A 176 TRP C . 25930 1 17 . 1 1 6 6 TRP CA C 13 66.078 0.025 . 1 . . . A 176 TRP CA . 25930 1 18 . 1 1 6 6 TRP N N 15 121.514 0.006 . 1 . . . A 176 TRP N . 25930 1 19 . 1 1 7 7 LEU H H 1 7.913 0.001 . 1 . . . A 177 LEU H . 25930 1 20 . 1 1 7 7 LEU C C 13 178.916 0.012 . 1 . . . A 177 LEU C . 25930 1 21 . 1 1 7 7 LEU CA C 13 60.241 0.085 . 1 . . . A 177 LEU CA . 25930 1 22 . 1 1 7 7 LEU N N 15 118.696 0.005 . 1 . . . A 177 LEU N . 25930 1 23 . 1 1 8 8 SER H H 1 7.891 0.002 . 1 . . . A 178 SER H . 25930 1 24 . 1 1 8 8 SER C C 13 175.624 0.021 . 1 . . . A 178 SER C . 25930 1 25 . 1 1 8 8 SER CA C 13 47.787 0.036 . 1 . . . A 178 SER CA . 25930 1 26 . 1 1 8 8 SER N N 15 113.664 0.007 . 1 . . . A 178 SER N . 25930 1 27 . 1 1 9 9 LEU H H 1 7.527 0.001 . 1 . . . A 179 LEU H . 25930 1 28 . 1 1 9 9 LEU C C 13 177.671 0.020 . 1 . . . A 179 LEU C . 25930 1 29 . 1 1 9 9 LEU CA C 13 59.749 0.022 . 1 . . . A 179 LEU CA . 25930 1 30 . 1 1 9 9 LEU N N 15 120.431 0.009 . 1 . . . A 179 LEU N . 25930 1 31 . 1 1 10 10 LEU H H 1 7.550 0.001 . 1 . . . A 180 LEU H . 25930 1 32 . 1 1 10 10 LEU C C 13 176.429 0.023 . 1 . . . A 180 LEU C . 25930 1 33 . 1 1 10 10 LEU CA C 13 57.306 0.031 . 1 . . . A 180 LEU CA . 25930 1 34 . 1 1 10 10 LEU N N 15 114.720 0.011 . 1 . . . A 180 LEU N . 25930 1 35 . 1 1 11 11 LEU H H 1 7.409 0.004 . 1 . . . A 181 LEU H . 25930 1 36 . 1 1 11 11 LEU C C 13 178.981 0.010 . 1 . . . A 181 LEU C . 25930 1 37 . 1 1 11 11 LEU CA C 13 53.752 0.030 . 1 . . . A 181 LEU CA . 25930 1 38 . 1 1 11 11 LEU N N 15 111.951 0.007 . 1 . . . A 181 LEU N . 25930 1 39 . 1 1 12 12 LEU H H 1 7.558 0.000 . 1 . . . A 182 LEU H . 25930 1 40 . 1 1 12 12 LEU CA C 13 63.278 0.000 . 1 . . . A 182 LEU CA . 25930 1 41 . 1 1 12 12 LEU N N 15 118.970 0.009 . 1 . . . A 182 LEU N . 25930 1 42 . 1 1 13 13 PRO C C 13 177.629 0.000 . 1 . . . A 183 PRO C . 25930 1 43 . 1 1 13 13 PRO CA C 13 55.764 0.002 . 1 . . . A 183 PRO CA . 25930 1 44 . 1 1 14 14 ILE H H 1 7.915 0.000 . 1 . . . A 184 ILE H . 25930 1 45 . 1 1 14 14 ILE CA C 13 59.958 0.000 . 1 . . . A 184 ILE CA . 25930 1 46 . 1 1 14 14 ILE N N 15 114.009 0.011 . 1 . . . A 184 ILE N . 25930 1 47 . 1 1 15 15 PRO C C 13 177.548 0.000 . 1 . . . A 185 PRO C . 25930 1 48 . 1 1 15 15 PRO CA C 13 55.801 0.005 . 1 . . . A 185 PRO CA . 25930 1 49 . 1 1 16 16 LEU H H 1 6.885 0.000 . 1 . . . A 186 LEU H . 25930 1 50 . 1 1 16 16 LEU C C 13 177.926 0.000 . 1 . . . A 186 LEU C . 25930 1 51 . 1 1 16 16 LEU CA C 13 61.418 0.016 . 1 . . . A 186 LEU CA . 25930 1 52 . 1 1 16 16 LEU N N 15 115.064 0.011 . 1 . . . A 186 LEU N . 25930 1 53 . 1 1 17 17 ILE H H 1 8.102 0.000 . 1 . . . A 187 ILE H . 25930 1 54 . 1 1 17 17 ILE C C 13 177.772 0.000 . 1 . . . A 187 ILE C . 25930 1 55 . 1 1 17 17 ILE CA C 13 54.264 0.032 . 1 . . . A 187 ILE CA . 25930 1 56 . 1 1 17 17 ILE N N 15 119.018 0.009 . 1 . . . A 187 ILE N . 25930 1 57 . 1 1 18 18 VAL H H 1 7.897 0.000 . 1 . . . A 188 VAL H . 25930 1 58 . 1 1 18 18 VAL C C 13 177.673 0.000 . 1 . . . A 188 VAL C . 25930 1 59 . 1 1 18 18 VAL CA C 13 58.453 0.016 . 1 . . . A 188 VAL CA . 25930 1 60 . 1 1 18 18 VAL N N 15 118.238 0.007 . 1 . . . A 188 VAL N . 25930 1 61 . 1 1 19 19 TRP H H 1 8.101 0.000 . 1 . . . A 189 TRP H . 25930 1 62 . 1 1 19 19 TRP C C 13 178.658 0.000 . 1 . . . A 189 TRP C . 25930 1 63 . 1 1 19 19 TRP CA C 13 43.503 0.039 . 1 . . . A 189 TRP CA . 25930 1 64 . 1 1 19 19 TRP N N 15 119.811 0.006 . 1 . . . A 189 TRP N . 25930 1 65 . 1 1 20 20 VAL H H 1 8.218 0.005 . 1 . . . A 190 VAL H . 25930 1 66 . 1 1 20 20 VAL C C 13 178.409 0.000 . 1 . . . A 190 VAL C . 25930 1 67 . 1 1 20 20 VAL CA C 13 56.336 0.042 . 1 . . . A 190 VAL CA . 25930 1 68 . 1 1 20 20 VAL N N 15 117.110 0.010 . 1 . . . A 190 VAL N . 25930 1 69 . 1 1 21 21 LYS H H 1 7.991 0.000 . 1 . . . A 191 LYS H . 25930 1 70 . 1 1 21 21 LYS C C 13 178.540 0.000 . 1 . . . A 191 LYS C . 25930 1 71 . 1 1 21 21 LYS CA C 13 58.848 0.018 . 1 . . . A 191 LYS CA . 25930 1 72 . 1 1 21 21 LYS N N 15 119.145 0.008 . 1 . . . A 191 LYS N . 25930 1 73 . 1 1 22 22 ARG H H 1 7.847 0.000 . 1 . . . A 192 ARG H . 25930 1 74 . 1 1 22 22 ARG C C 13 177.491 0.000 . 1 . . . A 192 ARG C . 25930 1 75 . 1 1 22 22 ARG CA C 13 59.682 0.031 . 1 . . . A 192 ARG CA . 25930 1 76 . 1 1 22 22 ARG N N 15 119.899 0.003 . 1 . . . A 192 ARG N . 25930 1 77 . 1 1 23 23 LYS H H 1 7.778 0.000 . 1 . . . A 193 LYS H . 25930 1 78 . 1 1 23 23 LYS C C 13 177.501 0.000 . 1 . . . A 193 LYS C . 25930 1 79 . 1 1 23 23 LYS CA C 13 57.572 0.022 . 1 . . . A 193 LYS CA . 25930 1 80 . 1 1 23 23 LYS N N 15 120.616 0.006 . 1 . . . A 193 LYS N . 25930 1 81 . 1 1 24 24 GLU H H 1 7.948 0.001 . 1 . . . A 194 GLU H . 25930 1 82 . 1 1 24 24 GLU C C 13 177.192 0.000 . 1 . . . A 194 GLU C . 25930 1 83 . 1 1 24 24 GLU CA C 13 57.924 0.035 . 1 . . . A 194 GLU CA . 25930 1 84 . 1 1 24 24 GLU N N 15 121.156 0.009 . 1 . . . A 194 GLU N . 25930 1 85 . 1 1 25 25 VAL H H 1 7.880 0.000 . 1 . . . A 195 VAL H . 25930 1 86 . 1 1 25 25 VAL C C 13 176.513 0.000 . 1 . . . A 195 VAL C . 25930 1 87 . 1 1 25 25 VAL CA C 13 46.871 0.029 . 1 . . . A 195 VAL CA . 25930 1 88 . 1 1 25 25 VAL N N 15 120.390 0.001 . 1 . . . A 195 VAL N . 25930 1 89 . 1 1 26 26 GLN H H 1 8.207 0.000 . 1 . . . A 196 GLN H . 25930 1 90 . 1 1 26 26 GLN C C 13 176.006 0.000 . 1 . . . A 196 GLN C . 25930 1 91 . 1 1 26 26 GLN CA C 13 54.827 0.022 . 1 . . . A 196 GLN CA . 25930 1 92 . 1 1 26 26 GLN N N 15 124.132 0.005 . 1 . . . A 196 GLN N . 25930 1 93 . 1 1 27 27 LYS H H 1 8.262 0.000 . 1 . . . A 197 LYS H . 25930 1 94 . 1 1 27 27 LYS C C 13 176.286 0.000 . 1 . . . A 197 LYS C . 25930 1 95 . 1 1 27 27 LYS CA C 13 56.702 0.019 . 1 . . . A 197 LYS CA . 25930 1 96 . 1 1 27 27 LYS N N 15 124.255 0.005 . 1 . . . A 197 LYS N . 25930 1 97 . 1 1 28 28 THR H H 1 7.735 0.000 . 1 . . . A 198 THR H . 25930 1 98 . 1 1 28 28 THR CA C 13 49.168 0.000 . 1 . . . A 198 THR CA . 25930 1 99 . 1 1 28 28 THR N N 15 121.461 0.002 . 1 . . . A 198 THR N . 25930 1 stop_ save_