################################### # 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 51125 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1H_15N_backbone_p53_37_57 _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 1 '2D 1H-15N HSQC' . . . 51125 1 2 '3D CBCA(CO)NH' . . . 51125 1 3 '3D HNCACB' . . . 51125 1 4 '3D HN(CA)NNH' . . . 51125 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 . . 51125 1 2 $software_2 . . 51125 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 1 1 SER N N 15 115.769 0.000 . . . . . . . 37 S N . 51125 1 2 . 1 . 1 2 2 GLN H H 1 8.391 0.001 . . . . . . . 38 Q HN . 51125 1 3 . 1 . 1 2 2 GLN N N 15 122.145 0.001 . . . . . . . 38 Q N . 51125 1 4 . 1 . 1 3 3 ALA H H 1 8.231 0.006 . . . . . . . 39 A HN . 51125 1 5 . 1 . 1 3 3 ALA N N 15 124.903 0.050 . . . . . . . 39 A N . 51125 1 6 . 1 . 1 4 4 MET H H 1 8.231 0.006 . . . . . . . 40 M HN . 51125 1 7 . 1 . 1 4 4 MET N N 15 119.189 0.039 . . . . . . . 40 M N . 51125 1 8 . 1 . 1 5 5 ASP H H 1 8.158 0.002 . . . . . . . 41 D HN . 51125 1 9 . 1 . 1 5 5 ASP N N 15 120.792 0.047 . . . . . . . 41 D N . 51125 1 10 . 1 . 1 6 6 ASP H H 1 8.146 0.020 . . . . . . . 42 D HN . 51125 1 11 . 1 . 1 6 6 ASP N N 15 119.892 0.315 . . . . . . . 42 D N . 51125 1 12 . 1 . 1 7 7 LEU H H 1 7.982 0.003 . . . . . . . 43 L HN . 51125 1 13 . 1 . 1 7 7 LEU N N 15 121.442 0.132 . . . . . . . 43 L N . 51125 1 14 . 1 . 1 8 8 MET H H 1 8.143 0.011 . . . . . . . 44 M HN . 51125 1 15 . 1 . 1 8 8 MET N N 15 120.074 0.062 . . . . . . . 44 M N . 51125 1 16 . 1 . 1 9 9 LEU H H 1 7.980 0.016 . . . . . . . 45 L HN . 51125 1 17 . 1 . 1 9 9 LEU N N 15 122.792 0.265 . . . . . . . 45 L N . 51125 1 18 . 1 . 1 10 10 SER H H 1 8.452 0.017 . . . . . . . 46 S HN . 51125 1 19 . 1 . 1 10 10 SER N N 15 118.312 0.052 . . . . . . . 46 S N . 51125 1 20 . 1 . 1 12 12 ASP H H 1 8.107 0.011 . . . . . . . 48 D HN . 51125 1 21 . 1 . 1 12 12 ASP N N 15 118.298 0.356 . . . . . . . 48 D N . 51125 1 22 . 1 . 1 13 13 ASP H H 1 7.968 0.027 . . . . . . . 49 D HN . 51125 1 23 . 1 . 1 13 13 ASP N N 15 120.065 0.049 . . . . . . . 49 D N . 51125 1 24 . 1 . 1 14 14 ILE H H 1 7.748 0.011 . . . . . . . 50 I HN . 51125 1 25 . 1 . 1 14 14 ILE N N 15 119.873 0.171 . . . . . . . 50 I N . 51125 1 26 . 1 . 1 15 15 GLU H H 1 8.238 0.022 . . . . . . . 51 E HN . 51125 1 27 . 1 . 1 15 15 GLU N N 15 123.163 0.575 . . . . . . . 51 E N . 51125 1 28 . 1 . 1 16 16 GLN H H 1 8.027 0.022 . . . . . . . 52 Q HN . 51125 1 29 . 1 . 1 16 16 GLN N N 15 119.935 0.457 . . . . . . . 52 Q N . 51125 1 30 . 1 . 1 17 17 TRP H H 1 7.896 0.008 . . . . . . . 53 W HN . 51125 1 31 . 1 . 1 17 17 TRP N N 15 121.326 0.372 . . . . . . . 53 W N . 51125 1 32 . 1 . 1 18 18 PHE H H 1 7.934 0.024 . . . . . . . 54 F HN . 51125 1 33 . 1 . 1 18 18 PHE N N 15 121.102 0.624 . . . . . . . 54 F N . 51125 1 34 . 1 . 1 19 19 THR H H 1 7.920 0.018 . . . . . . . 55 T HN . 51125 1 35 . 1 . 1 19 19 THR N N 15 115.657 0.558 . . . . . . . 55 T N . 51125 1 36 . 1 . 1 20 20 GLU H H 1 8.292 0.010 . . . . . . . 56 E HN . 51125 1 37 . 1 . 1 20 20 GLU N N 15 123.273 0.251 . . . . . . . 56 E N . 51125 1 38 . 1 . 1 21 21 ASP H H 1 7.934 0.002 . . . . . . . 57 D HN . 51125 1 39 . 1 . 1 21 21 ASP N N 15 126.947 0.199 . . . . . . . 57 D N . 51125 1 stop_ save_