################################### # 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 25486 _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 $TSP _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' . . . 25486 1 3 '3D HNHB' . . . 25486 1 4 '2D 1H-13C HSQC aliphatic' . . . 25486 1 5 '3D 1H-15N NOESY' . . . 25486 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 5 5 THR H H 1 9.086 . . . . . . A 5 THR H . 25486 1 2 . 1 1 5 5 THR N N 15 121.275 . . . . . . A 5 THR N . 25486 1 3 . 1 1 7 7 LEU H H 1 7.737 . . . . . . A 7 LEU H . 25486 1 4 . 1 1 7 7 LEU N N 15 119.189 . . . . . . A 7 LEU N . 25486 1 5 . 1 1 9 9 HIS H H 1 8.183 . . . . . . A 9 HIS H . 25486 1 6 . 1 1 9 9 HIS N N 15 117.475 . . . . . . A 9 HIS N . 25486 1 7 . 1 1 10 10 ASP H H 1 8.412 . . . . . . A 10 ASP H . 25486 1 8 . 1 1 10 10 ASP N N 15 119.603 . . . . . . A 10 ASP N . 25486 1 9 . 1 1 12 12 SER H H 1 8.878 . . . . . . A 12 SER H . 25486 1 10 . 1 1 12 12 SER N N 15 118.626 . . . . . . A 12 SER N . 25486 1 11 . 1 1 13 13 HIS H H 1 8.637 . . . . . . A 13 HIS H . 25486 1 12 . 1 1 13 13 HIS N N 15 117.163 . . . . . . A 13 HIS N . 25486 1 13 . 1 1 14 14 ASP H H 1 7.361 . . . . . . A 14 ASP H . 25486 1 14 . 1 1 14 14 ASP N N 15 117.460 . . . . . . A 14 ASP N . 25486 1 15 . 1 1 15 15 ARG H H 1 9.046 . . . . . . A 15 ARG H . 25486 1 16 . 1 1 15 15 ARG N N 15 124.164 . . . . . . A 15 ARG N . 25486 1 17 . 1 1 16 16 HIS H H 1 8.584 . . . . . . A 16 HIS H . 25486 1 18 . 1 1 16 16 HIS N N 15 116.137 . . . . . . A 16 HIS N . 25486 1 19 . 1 1 17 17 SER H H 1 7.574 . . . . . . A 17 SER H . 25486 1 20 . 1 1 17 17 SER N N 15 112.589 . . . . . . A 17 SER N . 25486 1 21 . 1 1 19 19 CYS H H 1 9.009 . . . . . . A 19 CYS H . 25486 1 22 . 1 1 19 19 CYS N N 15 119.807 . . . . . . A 19 CYS N . 25486 1 23 . 1 1 21 21 GLY H H 1 7.785 . . . . . . A 21 GLY H . 25486 1 24 . 1 1 21 21 GLY N N 15 110.508 . . . . . . A 21 GLY N . 25486 1 25 . 1 1 22 22 ASP H H 1 8.494 . . . . . . A 22 ASP H . 25486 1 26 . 1 1 22 22 ASP N N 15 119.802 . . . . . . A 22 ASP N . 25486 1 27 . 1 1 23 23 MET H H 1 8.261 . . . . . . A 23 MET H . 25486 1 28 . 1 1 23 23 MET N N 15 115.406 . . . . . . A 23 MET N . 25486 1 29 . 1 1 24 24 PHE H H 1 7.299 . . . . . . A 24 PHE H . 25486 1 30 . 1 1 24 24 PHE N N 15 115.472 . . . . . . A 24 PHE N . 25486 1 31 . 1 1 25 25 LYS H H 1 8.510 . . . . . . A 25 LYS H . 25486 1 32 . 1 1 25 25 LYS N N 15 121 . . . . . . A 25 LYS N . 25486 1 33 . 1 1 27 27 VAL H H 1 9.150 . . . . . . A 27 VAL H . 25486 1 34 . 1 1 27 27 VAL N N 15 115.590 . . . . . . A 27 VAL N . 25486 1 35 . 1 1 28 28 CYS H H 1 8.852 . . . . . . A 28 CYS H . 25486 1 36 . 1 1 28 28 CYS N N 15 123.906 . . . . . . A 28 CYS N . 25486 1 37 . 1 1 30 30 CYS H H 1 8.580 . . . . . . A 30 CYS H . 25486 1 38 . 1 1 30 30 CYS N N 15 122.610 . . . . . . A 30 CYS N . 25486 1 39 . 1 1 31 31 PHE H H 1 9.150 . . . . . . A 31 PHE H . 25486 1 40 . 1 1 31 31 PHE N N 15 121.139 . . . . . . A 31 PHE N . 25486 1 41 . 1 1 32 32 TYR H H 1 8.702 . . . . . . A 32 TYR H . 25486 1 42 . 1 1 32 32 TYR N N 15 119.937 . . . . . . A 32 TYR N . 25486 1 43 . 1 1 34 34 GLU H H 1 8.568 . . . . . . A 34 GLU H . 25486 1 44 . 1 1 34 34 GLU N N 15 119.274 . . . . . . A 34 GLU N . 25486 1 45 . 1 1 35 35 GLY H H 1 8.320 . . . . . . A 35 GLY H . 25486 1 46 . 1 1 35 35 GLY N N 15 109.929 . . . . . . A 35 GLY N . 25486 1 47 . 1 1 36 36 GLU H H 1 8.214 . . . . . . A 36 GLU H . 25486 1 48 . 1 1 36 36 GLU N N 15 119.500 . . . . . . A 36 GLU N . 25486 1 49 . 1 1 37 37 ASP H H 1 8.375 . . . . . . A 37 ASP H . 25486 1 50 . 1 1 37 37 ASP N N 15 117.588 . . . . . . A 37 ASP N . 25486 1 51 . 1 1 38 38 LYS H H 1 8.029 . . . . . . A 38 LYS H . 25486 1 52 . 1 1 38 38 LYS N N 15 119.463 . . . . . . A 38 LYS N . 25486 1 53 . 1 1 39 39 THR H H 1 7.991 . . . . . . A 39 THR H . 25486 1 54 . 1 1 39 39 THR N N 15 114.995 . . . . . . A 39 THR N . 25486 1 55 . 1 1 40 40 GLU H H 1 8.428 . . . . . . A 40 GLU H . 25486 1 56 . 1 1 40 40 GLU N N 15 124.542 . . . . . . A 40 GLU N . 25486 1 57 . 1 1 43 43 SER H H 1 8.926 . . . . . . A 43 SER H . 25486 1 58 . 1 1 43 43 SER N N 15 117.719 . . . . . . A 43 SER N . 25486 1 59 . 1 1 44 44 CYS H H 1 8.020 . . . . . . A 44 CYS H . 25486 1 60 . 1 1 44 44 CYS N N 15 120.932 . . . . . . A 44 CYS N . 25486 1 61 . 1 1 46 46 GLN H H 1 8.926 . . . . . . A 46 GLN H . 25486 1 62 . 1 1 46 46 GLN HE21 H 1 7.432 . . . . . . A 46 GLN HE21 . 25486 1 63 . 1 1 46 46 GLN N N 15 120.637 . . . . . . A 46 GLN N . 25486 1 64 . 1 1 46 46 GLN NE2 N 15 110.622 . . . . . . A 46 GLN NE2 . 25486 1 65 . 1 1 49 49 SER H H 1 8.243 . . . . . . A 49 SER H . 25486 1 66 . 1 1 49 49 SER N N 15 116.435 . . . . . . A 49 SER N . 25486 1 67 . 1 1 50 50 HIS H H 1 8.551 . . . . . . A 50 HIS H . 25486 1 68 . 1 1 50 50 HIS N N 15 120.637 . . . . . . A 50 HIS N . 25486 1 69 . 1 1 54 54 GLU H H 1 8.560 . . . . . . A 54 GLU H . 25486 1 70 . 1 1 54 54 GLU N N 15 121.083 . . . . . . A 54 GLU N . 25486 1 71 . 1 1 55 55 LYS H H 1 8.245 . . . . . . A 55 LYS H . 25486 1 72 . 1 1 55 55 LYS N N 15 120.503 . . . . . . A 55 LYS N . 25486 1 73 . 1 1 58 58 ASP H H 1 8.451 . . . . . . A 58 ASP H . 25486 1 74 . 1 1 58 58 ASP N N 15 124.070 . . . . . . A 58 ASP N . 25486 1 75 . 1 1 60 60 ALA H H 1 8.219 . . . . . . A 60 ALA H . 25486 1 76 . 1 1 60 60 ALA N N 15 124.605 . . . . . . A 60 ALA N . 25486 1 77 . 1 1 61 61 LYS H H 1 8.224 . . . . . . A 61 LYS H . 25486 1 78 . 1 1 61 61 LYS N N 15 120.318 . . . . . . A 61 LYS N . 25486 1 79 . 1 1 62 62 THR H H 1 8.144 . . . . . . A 62 THR H . 25486 1 80 . 1 1 62 62 THR N N 15 115.120 . . . . . . A 62 THR N . 25486 1 81 . 1 1 63 63 THR H H 1 8.117 . . . . . . A 63 THR H . 25486 1 82 . 1 1 63 63 THR N N 15 116.833 . . . . . . A 63 THR N . 25486 1 stop_ save_