################################### # 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 54016 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ATU1 C-terminal tail' _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 . _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 CBCA(CO)NH' . . . 54016 1 3 '3D HNCACB' . . . 54016 1 4 '3D HNN' . . . 54016 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 . . 54016 1 2 $software_2 . . 54016 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 9 9 GLU H H 1 8.730 . . . . . . . . 429 E HN . 54016 1 2 . 1 . 1 9 9 GLU CA C 13 57.150 . . . . . . . . 429 E CA . 54016 1 3 . 1 . 1 9 9 GLU CB C 13 29.820 . . . . . . . . 429 E CB . 54016 1 4 . 1 . 1 9 9 GLU N N 15 122.980 . . . . . . . . 429 E N . 54016 1 5 . 1 . 1 10 10 LYS H H 1 8.340 . . . . . . . . 430 K HN . 54016 1 6 . 1 . 1 10 10 LYS CA C 13 56.170 . . . . . . . . 430 K CA . 54016 1 7 . 1 . 1 10 10 LYS CB C 13 33.020 . . . . . . . . 430 K CB . 54016 1 8 . 1 . 1 10 10 LYS N N 15 121.220 . . . . . . . . 430 K N . 54016 1 9 . 1 . 1 11 11 ASP H H 1 8.270 . . . . . . . . 431 D HN . 54016 1 10 . 1 . 1 11 11 ASP CA C 13 54.470 . . . . . . . . 431 D CA . 54016 1 11 . 1 . 1 11 11 ASP CB C 13 40.840 . . . . . . . . 431 D CB . 54016 1 12 . 1 . 1 11 11 ASP N N 15 121.380 . . . . . . . . 431 D N . 54016 1 13 . 1 . 1 12 12 TYR H H 1 7.990 . . . . . . . . 432 Y HN . 54016 1 14 . 1 . 1 12 12 TYR CA C 13 57.950 . . . . . . . . 432 Y CA . 54016 1 15 . 1 . 1 12 12 TYR CB C 13 38.790 . . . . . . . . 432 Y CB . 54016 1 16 . 1 . 1 12 12 TYR N N 15 119.950 . . . . . . . . 432 Y N . 54016 1 17 . 1 . 1 13 13 GLU H H 1 8.130 . . . . . . . . 433 E HN . 54016 1 18 . 1 . 1 13 13 GLU CA C 13 56.050 . . . . . . . . 433 E CA . 54016 1 19 . 1 . 1 13 13 GLU CB C 13 30.660 . . . . . . . . 433 E CB . 54016 1 20 . 1 . 1 13 13 GLU N N 15 122.820 . . . . . . . . 433 E N . 54016 1 21 . 1 . 1 14 14 GLU H H 1 8.380 . . . . . . . . 434 E HN . 54016 1 22 . 1 . 1 14 14 GLU CA C 13 56.270 . . . . . . . . 434 E CA . 54016 1 23 . 1 . 1 14 14 GLU CB C 13 30.380 . . . . . . . . 434 E CB . 54016 1 24 . 1 . 1 14 14 GLU N N 15 122.880 . . . . . . . . 434 E N . 54016 1 25 . 1 . 1 15 15 VAL H H 1 8.290 . . . . . . . . 435 V HN . 54016 1 26 . 1 . 1 15 15 VAL CA C 13 62.400 . . . . . . . . 435 V CA . 54016 1 27 . 1 . 1 15 15 VAL CB C 13 32.810 . . . . . . . . 435 V CB . 54016 1 28 . 1 . 1 15 15 VAL N N 15 122.290 . . . . . . . . 435 V N . 54016 1 29 . 1 . 1 16 16 GLY H H 1 8.570 . . . . . . . . 436 G HN . 54016 1 30 . 1 . 1 16 16 GLY CA C 13 45.170 . . . . . . . . 436 G CA . 54016 1 31 . 1 . 1 16 16 GLY N N 15 113.050 . . . . . . . . 436 G N . 54016 1 32 . 1 . 1 17 17 ILE H H 1 8.080 . . . . . . . . 437 I HN . 54016 1 33 . 1 . 1 17 17 ILE CA C 13 60.970 . . . . . . . . 437 I CA . 54016 1 34 . 1 . 1 17 17 ILE CB C 13 38.950 . . . . . . . . 437 I CB . 54016 1 35 . 1 . 1 17 17 ILE N N 15 120.310 . . . . . . . . 437 I N . 54016 1 36 . 1 . 1 18 18 GLU H H 1 8.630 . . . . . . . . 438 E HN . 54016 1 37 . 1 . 1 18 18 GLU CA C 13 56.400 . . . . . . . . 438 E CA . 54016 1 38 . 1 . 1 18 18 GLU CB C 13 30.290 . . . . . . . . 438 E CB . 54016 1 39 . 1 . 1 18 18 GLU N N 15 125.670 . . . . . . . . 438 E N . 54016 1 40 . 1 . 1 19 19 THR H H 1 8.310 . . . . . . . . 439 T HN . 54016 1 41 . 1 . 1 19 19 THR CA C 13 61.720 . . . . . . . . 439 T CA . 54016 1 42 . 1 . 1 19 19 THR CB C 13 69.920 . . . . . . . . 439 T CB . 54016 1 43 . 1 . 1 19 19 THR N N 15 116.910 . . . . . . . . 439 T N . 54016 1 44 . 1 . 1 20 20 ALA H H 1 8.500 . . . . . . . . 440 A HN . 54016 1 45 . 1 . 1 20 20 ALA CA C 13 52.300 . . . . . . . . 440 A CA . 54016 1 46 . 1 . 1 20 20 ALA CB C 13 19.340 . . . . . . . . 440 A CB . 54016 1 47 . 1 . 1 20 20 ALA N N 15 127.530 . . . . . . . . 440 A N . 54016 1 48 . 1 . 1 21 21 GLU H H 1 8.520 . . . . . . . . 441 E HN . 54016 1 49 . 1 . 1 21 21 GLU CA C 13 56.750 . . . . . . . . 441 E CA . 54016 1 50 . 1 . 1 21 21 GLU CB C 13 30.230 . . . . . . . . 441 E CB . 54016 1 51 . 1 . 1 21 21 GLU N N 15 121.230 . . . . . . . . 441 E N . 54016 1 52 . 1 . 1 22 22 GLY H H 1 8.520 . . . . . . . . 442 G HN . 54016 1 53 . 1 . 1 22 22 GLY CA C 13 45.170 . . . . . . . . 442 G CA . 54016 1 54 . 1 . 1 22 22 GLY N N 15 110.760 . . . . . . . . 442 G N . 54016 1 55 . 1 . 1 23 23 GLU H H 1 8.340 . . . . . . . . 443 E HN . 54016 1 56 . 1 . 1 23 23 GLU CA C 13 56.370 . . . . . . . . 443 E CA . 54016 1 57 . 1 . 1 23 23 GLU CB C 13 30.410 . . . . . . . . 443 E CB . 54016 1 58 . 1 . 1 23 23 GLU N N 15 120.610 . . . . . . . . 443 E N . 54016 1 59 . 1 . 1 24 24 GLY H H 1 8.570 . . . . . . . . 444 G HN . 54016 1 60 . 1 . 1 24 24 GLY CA C 13 45.210 . . . . . . . . 444 G CA . 54016 1 61 . 1 . 1 24 24 GLY N N 15 110.560 . . . . . . . . 444 G N . 54016 1 62 . 1 . 1 26 26 GLU H H 1 8.610 . . . . . . . . 446 E HN . 54016 1 63 . 1 . 1 26 26 GLU CA C 13 56.450 . . . . . . . . 446 E CA . 54016 1 64 . 1 . 1 26 26 GLU CB C 13 30.240 . . . . . . . . 446 E CB . 54016 1 65 . 1 . 1 26 26 GLU N N 15 122.380 . . . . . . . . 446 E N . 54016 1 66 . 1 . 1 27 27 GLU H H 1 8.550 . . . . . . . . 447 E HN . 54016 1 67 . 1 . 1 27 27 GLU CA C 13 56.500 . . . . . . . . 447 E CA . 54016 1 68 . 1 . 1 27 27 GLU CB C 13 30.450 . . . . . . . . 447 E CB . 54016 1 69 . 1 . 1 27 27 GLU N N 15 123.000 . . . . . . . . 447 E N . 54016 1 70 . 1 . 1 28 28 GLY H H 1 8.140 . . . . . . . . 448 G HN . 54016 1 71 . 1 . 1 28 28 GLY CA C 13 46.110 . . . . . . . . 448 G CA . 54016 1 72 . 1 . 1 28 28 GLY N N 15 116.630 . . . . . . . . 448 G N . 54016 1 stop_ save_