################################### # 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 30170 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '3D HNCO' . . . 30170 1 2 '3D HN(CA)CO' . . . 30170 1 3 '3D CBCA(CO)NH' . . . 30170 1 4 '3D HNCACB' . . . 30170 1 5 '3D TOCSYHSQC' . . . 30170 1 6 '3D NOESYHSQC' . . . 30170 1 7 '2D 1H-15N HSQC' . . . 30170 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 1 1 LYS H H 1 8.595 0.01 . 1 . . . A 15 LYS H1 . 30170 1 2 . 1 1 1 1 LYS C C 13 173.955 0.1 . 1 . . . A 15 LYS C . 30170 1 3 . 1 1 1 1 LYS CA C 13 54.06 0.1 . 1 . . . A 15 LYS CA . 30170 1 4 . 1 1 1 1 LYS CB C 13 30.346 0.1 . 1 . . . A 15 LYS CB . 30170 1 5 . 1 1 1 1 LYS N N 15 123.255 0.1 . 1 . . . A 15 LYS N . 30170 1 6 . 1 1 2 2 LYS H H 1 8.504 0.01 . 1 . . . A 16 LYS H . 30170 1 7 . 1 1 2 2 LYS C C 13 172.502 0.1 . 1 . . . A 16 LYS C . 30170 1 8 . 1 1 2 2 LYS CA C 13 53.165 0.1 . 1 . . . A 16 LYS CA . 30170 1 9 . 1 1 2 2 LYS CB C 13 29.704 0.1 . 1 . . . A 16 LYS CB . 30170 1 10 . 1 1 2 2 LYS N N 15 122.805 0.1 . 1 . . . A 16 LYS N . 30170 1 11 . 1 1 3 3 PRO C C 13 174.95 0.1 . 1 . . . A 17 PRO C . 30170 1 12 . 1 1 3 3 PRO CA C 13 63.04 0.1 . 1 . . . A 17 PRO CA . 30170 1 13 . 1 1 3 3 PRO CB C 13 28.91 0.1 . 1 . . . A 17 PRO CB . 30170 1 14 . 1 1 4 4 LEU H H 1 8.655 0.01 . 1 . . . A 18 LEU H . 30170 1 15 . 1 1 4 4 LEU C C 13 176.173 0.1 . 1 . . . A 18 LEU C . 30170 1 16 . 1 1 4 4 LEU CA C 13 55.423 0.1 . 1 . . . A 18 LEU CA . 30170 1 17 . 1 1 4 4 LEU CB C 13 38.786 0.1 . 1 . . . A 18 LEU CB . 30170 1 18 . 1 1 4 4 LEU N N 15 118.413 0.1 . 1 . . . A 18 LEU N . 30170 1 19 . 1 1 5 5 GLY H H 1 8.053 0.01 . 1 . . . A 19 GLY H . 30170 1 20 . 1 1 5 5 GLY C C 13 173.391 0.1 . 1 . . . A 19 GLY C . 30170 1 21 . 1 1 5 5 GLY CA C 13 44.368 0.1 . 1 . . . A 19 GLY CA . 30170 1 22 . 1 1 5 5 GLY N N 15 107.116 0.1 . 1 . . . A 19 GLY N . 30170 1 23 . 1 1 6 6 LYS H H 1 8.131 0.01 . 1 . . . A 20 LYS H . 30170 1 24 . 1 1 6 6 LYS C C 13 176.958 0.1 . 1 . . . A 20 LYS C . 30170 1 25 . 1 1 6 6 LYS CA C 13 56.156 0.1 . 1 . . . A 20 LYS CA . 30170 1 26 . 1 1 6 6 LYS CB C 13 29.276 0.1 . 1 . . . A 20 LYS CB . 30170 1 27 . 1 1 6 6 LYS N N 15 121.372 0.1 . 1 . . . A 20 LYS N . 30170 1 28 . 1 1 7 7 MET H H 1 8.287 0.01 . 1 . . . A 21 MET H . 30170 1 29 . 1 1 7 7 MET C C 13 175.07 0.1 . 1 . . . A 21 MET C . 30170 1 30 . 1 1 7 7 MET CA C 13 56.570 0.1 . 1 . . . A 21 MET CA . 30170 1 31 . 1 1 7 7 MET CB C 13 29.667 0.1 . 1 . . . A 21 MET CB . 30170 1 32 . 1 1 7 7 MET N N 15 119.617 0.1 . 1 . . . A 21 MET N . 30170 1 33 . 1 1 8 8 ALA H H 1 8.504 0.01 . 1 . . . A 22 ALA H . 30170 1 34 . 1 1 8 8 ALA C C 13 176.844 0.1 . 1 . . . A 22 ALA C . 30170 1 35 . 1 1 8 8 ALA CA C 13 53.946 0.1 . 1 . . . A 22 ALA CA . 30170 1 36 . 1 1 8 8 ALA CB C 13 15.508 0.1 . 1 . . . A 22 ALA CB . 30170 1 37 . 1 1 8 8 ALA N N 15 121.733 0.1 . 1 . . . A 22 ALA N . 30170 1 38 . 1 1 9 9 ASP H H 1 8.18 0.01 . 1 . . . A 23 ASP H . 30170 1 39 . 1 1 9 9 ASP C C 13 175.607 0.1 . 1 . . . A 23 ASP C . 30170 1 40 . 1 1 9 9 ASP CA C 13 55.216 0.1 . 1 . . . A 23 ASP CA . 30170 1 41 . 1 1 9 9 ASP CB C 13 38.05 0.1 . 1 . . . A 23 ASP CB . 30170 1 42 . 1 1 9 9 ASP N N 15 117.599 0.1 . 1 . . . A 23 ASP N . 30170 1 43 . 1 1 10 10 TRP H H 1 8.177 0.01 . 1 . . . A 24 TRP H . 30170 1 44 . 1 1 10 10 TRP C C 13 176.811 0.1 . 1 . . . A 24 TRP C . 30170 1 45 . 1 1 10 10 TRP CA C 13 59.427 0.1 . 1 . . . A 24 TRP CA . 30170 1 46 . 1 1 10 10 TRP CB C 13 25.785 0.1 . 1 . . . A 24 TRP CB . 30170 1 47 . 1 1 10 10 TRP N N 15 121.368 0.1 . 1 . . . A 24 TRP N . 30170 1 48 . 1 1 11 11 PHE H H 1 8.750 0.01 . 1 . . . A 25 PHE H . 30170 1 49 . 1 1 11 11 PHE C C 13 174.962 0.1 . 1 . . . A 25 PHE C . 30170 1 50 . 1 1 11 11 PHE CA C 13 59.439 0.1 . 1 . . . A 25 PHE CA . 30170 1 51 . 1 1 11 11 PHE CB C 13 37.070 0.1 . 1 . . . A 25 PHE CB . 30170 1 52 . 1 1 11 11 PHE N N 15 120.688 0.1 . 1 . . . A 25 PHE N . 30170 1 53 . 1 1 12 12 ARG H H 1 8.498 0.01 . 1 . . . A 26 ARG H . 30170 1 54 . 1 1 12 12 ARG C C 13 175.267 0.1 . 1 . . . A 26 ARG C . 30170 1 55 . 1 1 12 12 ARG CA C 13 57.584 0.1 . 1 . . . A 26 ARG CA . 30170 1 56 . 1 1 12 12 ARG CB C 13 27.580 0.1 . 1 . . . A 26 ARG CB . 30170 1 57 . 1 1 12 12 ARG N N 15 118.380 0.1 . 1 . . . A 26 ARG N . 30170 1 58 . 1 1 13 13 GLN H H 1 8.137 0.01 . 1 . . . A 27 GLN H . 30170 1 59 . 1 1 13 13 GLN C C 13 174.94 0.1 . 1 . . . A 27 GLN C . 30170 1 60 . 1 1 13 13 GLN CA C 13 55.832 0.1 . 1 . . . A 27 GLN CA . 30170 1 61 . 1 1 13 13 GLN CB C 13 26.042 0.1 . 1 . . . A 27 GLN CB . 30170 1 62 . 1 1 13 13 GLN N N 15 115.390 0.1 . 1 . . . A 27 GLN N . 30170 1 63 . 1 1 14 14 THR H H 1 7.749 0.01 . 1 . . . A 28 THR H . 30170 1 64 . 1 1 14 14 THR C C 13 172.325 0.1 . 1 . . . A 28 THR C . 30170 1 65 . 1 1 14 14 THR CA C 13 63.052 0.1 . 1 . . . A 28 THR CA . 30170 1 66 . 1 1 14 14 THR CB C 13 66.47 0.1 . 1 . . . A 28 THR CB . 30170 1 67 . 1 1 14 14 THR N N 15 113.947 0.1 . 1 . . . A 28 THR N . 30170 1 68 . 1 1 15 15 LEU H H 1 7.65 0.01 . 1 . . . A 29 LEU H . 30170 1 69 . 1 1 15 15 LEU C C 13 174.279 0.1 . 1 . . . A 29 LEU C . 30170 1 70 . 1 1 15 15 LEU CA C 13 53.739 0.1 . 1 . . . A 29 LEU CA . 30170 1 71 . 1 1 15 15 LEU CB C 13 39.872 0.1 . 1 . . . A 29 LEU CB . 30170 1 72 . 1 1 15 15 LEU N N 15 119.035 0.1 . 1 . . . A 29 LEU N . 30170 1 73 . 1 1 16 16 LEU H H 1 7.274 0.01 . 1 . . . A 30 LEU H . 30170 1 74 . 1 1 16 16 LEU C C 13 174.036 0.1 . 1 . . . A 30 LEU C . 30170 1 75 . 1 1 16 16 LEU CA C 13 52.182 0.1 . 1 . . . A 30 LEU CA . 30170 1 76 . 1 1 16 16 LEU CB C 13 39.213 0.1 . 1 . . . A 30 LEU CB . 30170 1 77 . 1 1 16 16 LEU N N 15 116.165 0.1 . 1 . . . A 30 LEU N . 30170 1 78 . 1 1 17 17 LYS H H 1 7.51 0.01 . 1 . . . A 31 LYS H . 30170 1 79 . 1 1 17 17 LYS C C 13 173.424 0.1 . 1 . . . A 31 LYS C . 30170 1 80 . 1 1 17 17 LYS CA C 13 53.605 0.1 . 1 . . . A 31 LYS CA . 30170 1 81 . 1 1 17 17 LYS CB C 13 29.423 0.1 . 1 . . . A 31 LYS CB . 30170 1 82 . 1 1 17 17 LYS N N 15 118.931 0.1 . 1 . . . A 31 LYS N . 30170 1 83 . 1 1 18 18 LYS H H 1 8.205 0.01 . 1 . . . A 32 LYS H . 30170 1 84 . 1 1 18 18 LYS C C 13 171.917 0.1 . 1 . . . A 32 LYS C . 30170 1 85 . 1 1 18 18 LYS CA C 13 52.31 0.1 . 1 . . . A 32 LYS CA . 30170 1 86 . 1 1 18 18 LYS CB C 13 29.508 0.1 . 1 . . . A 32 LYS CB . 30170 1 87 . 1 1 18 18 LYS N N 15 123.332 0.1 . 1 . . . A 32 LYS N . 30170 1 88 . 1 1 19 19 PRO C C 13 173.913 0.1 . 1 . . . A 33 PRO C . 30170 1 89 . 1 1 19 19 PRO CA C 13 60.629 0.1 . 1 . . . A 33 PRO CA . 30170 1 90 . 1 1 19 19 PRO CB C 13 29.338 0.1 . 1 . . . A 33 PRO CB . 30170 1 91 . 1 1 20 20 LYS H H 1 8.398 0.01 . 1 . . . A 34 LYS H . 30170 1 92 . 1 1 20 20 LYS C C 13 172.936 0.1 . 1 . . . A 34 LYS C . 30170 1 93 . 1 1 20 20 LYS CA C 13 53.897 0.1 . 1 . . . A 34 LYS CA . 30170 1 94 . 1 1 20 20 LYS CB C 13 30.155 0.1 . 1 . . . A 34 LYS CB . 30170 1 95 . 1 1 20 20 LYS N N 15 122.305 0.1 . 1 . . . A 34 LYS N . 30170 1 96 . 1 1 21 21 LYS H H 1 7.916 0.01 . 1 . . . A 35 LYS H . 30170 1 97 . 1 1 21 21 LYS CA C 13 55.362 0.1 . 1 . . . A 35 LYS CA . 30170 1 98 . 1 1 21 21 LYS CB C 13 30.656 0.1 . 1 . . . A 35 LYS CB . 30170 1 99 . 1 1 21 21 LYS N N 15 128.078 0.1 . 1 . . . A 35 LYS N . 30170 1 stop_ save_