################################### # 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 52257 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Mdm2aa211_223_pS215 _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' . . . 52257 1 2 '2D 1H-1H TOCSY' . . . 52257 1 3 '2D 1H-1H ROESY' . . . 52257 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 3 $software_3 . . 52257 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 2 2 SER H H 1 8.497799645 0.002151815067 . . . . . . . 211 SER H . 52257 1 2 . 1 . 1 2 2 SER HA H 1 4.497875964 . . . . . . . . 211 SER HA . 52257 1 3 . 1 . 1 2 2 SER HB2 H 1 3.876080316 . . . . . . . . 211 SER HB# . 52257 1 4 . 1 . 1 2 2 SER HB3 H 1 3.876080316 . . . . . . . . 211 SER HB# . 52257 1 5 . 1 . 1 2 2 SER N N 15 122.0624471 . . . . . . . . 211 SER N . 52257 1 6 . 1 . 1 3 3 SER H H 1 8.639199328 0.001771302662 . . . . . . . 212 SER H . 52257 1 7 . 1 . 1 3 3 SER HA H 1 4.563914252 . . . . . . . . 212 SER HA . 52257 1 8 . 1 . 1 3 3 SER HB2 H 1 3.946527485 . . . . . . . . 212 SER HB2 . 52257 1 9 . 1 . 1 3 3 SER HB3 H 1 3.893986923 . . . . . . . . 212 SER HB3 . 52257 1 10 . 1 . 1 3 3 SER N N 15 118.3633724 . . . . . . . . 212 SER N . 52257 1 11 . 1 . 1 4 4 SER H H 1 8.519593841 0.001706747371 . . . . . . . 213 SER H . 52257 1 12 . 1 . 1 4 4 SER HA H 1 4.513816256 . . . . . . . . 213 SER HA . 52257 1 13 . 1 . 1 4 4 SER HB2 H 1 3.959103531 . . . . . . . . 213 SER HB2 . 52257 1 14 . 1 . 1 4 4 SER HB3 H 1 3.851265083 . . . . . . . . 213 SER HB3 . 52257 1 15 . 1 . 1 4 4 SER N N 15 117.9342606 . . . . . . . . 213 SER N . 52257 1 16 . 1 . 1 5 5 GLU H H 1 8.606240724 0.002645299315 . . . . . . . 214 GLU H . 52257 1 17 . 1 . 1 5 5 GLU HA H 1 4.334253441 . . . . . . . . 214 GLU HA . 52257 1 18 . 1 . 1 5 5 GLU HB2 H 1 2.289989999 . . . . . . . . 214 GLU HB# . 52257 1 19 . 1 . 1 5 5 GLU HB3 H 1 2.289989999 . . . . . . . . 214 GLU HB# . 52257 1 20 . 1 . 1 5 5 GLU HG2 H 1 1.957507092 . . . . . . . . 214 GLU HG# . 52257 1 21 . 1 . 1 5 5 GLU HG3 H 1 1.957507092 . . . . . . . . 214 GLU HG# . 52257 1 22 . 1 . 1 5 5 GLU N N 15 123.0097419 . . . . . . . . 214 GLU N . 52257 1 23 . 1 . 1 6 6 SEP H H 1 8.864449472 0.00356620221 . . . . . . . 215 SEP H . 52257 1 24 . 1 . 1 6 6 SEP HA H 1 4.546380863 . . . . . . . . 215 SEP HA . 52257 1 25 . 1 . 1 6 6 SEP HB2 H 1 4.086583594 . . . . . . . . 215 SEP HB2 . 52257 1 26 . 1 . 1 6 6 SEP HB3 H 1 4.03443881 . . . . . . . . 215 SEP HB3 . 52257 1 27 . 1 . 1 6 6 SEP N N 15 117.5071591 . . . . . . . . 215 SEP N . 52257 1 28 . 1 . 1 7 7 THR H H 1 8.341584396 0.00317249902 . . . . . . . 216 THR H . 52257 1 29 . 1 . 1 7 7 THR HA H 1 4.373518791 . . . . . . . . 216 THR HA . 52257 1 30 . 1 . 1 7 7 THR HB H 1 4.320099652 . . . . . . . . 216 THR HB . 52257 1 31 . 1 . 1 7 7 THR HG21 H 1 1.244283332 . . . . . . . . 216 THR HG2# . 52257 1 32 . 1 . 1 7 7 THR HG22 H 1 1.244283332 . . . . . . . . 216 THR HG2# . 52257 1 33 . 1 . 1 7 7 THR HG23 H 1 1.244283332 . . . . . . . . 216 THR HG2# . 52257 1 34 . 1 . 1 7 7 THR N N 15 115.7329954 . . . . . . . . 216 THR N . 52257 1 35 . 1 . 1 8 8 GLY H H 1 8.388628365 0.002621747281 . . . . . . . 217 GLY H . 52257 1 36 . 1 . 1 8 8 GLY HA2 H 1 4.023062611 . . . . . . . . 217 GLY HA# . 52257 1 37 . 1 . 1 8 8 GLY HA3 H 1 4.023062611 . . . . . . . . 217 GLY HA# . 52257 1 38 . 1 . 1 8 8 GLY N N 15 111.4703403 . . . . . . . . 217 GLY N . 52257 1 39 . 1 . 1 9 9 THR H H 1 8.204088821 0.00345904161 . . . . . . . 218 THR H . 52257 1 40 . 1 . 1 9 9 THR HA H 1 4.534539027 0.08601183788 . . . . . . . 218 THR HA . 52257 1 41 . 1 . 1 9 9 THR HB H 1 4.134787897 . . . . . . . . 218 THR HB . 52257 1 42 . 1 . 1 9 9 THR HG21 H 1 1.241348981 . . . . . . . . 218 THR HG2# . 52257 1 43 . 1 . 1 9 9 THR HG22 H 1 1.241348981 . . . . . . . . 218 THR HG2# . 52257 1 44 . 1 . 1 9 9 THR HG23 H 1 1.241348981 . . . . . . . . 218 THR HG2# . 52257 1 45 . 1 . 1 9 9 THR N N 15 117.0645491 . . . . . . . . 218 THR N . 52257 1 46 . 1 . 1 10 10 PRO HA H 1 4.448527189 . . . . . . . . 219 PRO HA . 52257 1 47 . 1 . 1 11 11 SER H H 1 8.548497011 0.001431585738 . . . . . . . 220 SER H . 52257 1 48 . 1 . 1 11 11 SER HA H 1 4.374787184 . . . . . . . . 220 SER HA . 52257 1 49 . 1 . 1 11 11 SER HB2 H 1 3.842870324 . . . . . . . . 220 SER HB# . 52257 1 50 . 1 . 1 11 11 SER HB3 H 1 3.842870324 . . . . . . . . 220 SER HB# . 52257 1 51 . 1 . 1 11 11 SER N N 15 116.5323711 . . . . . . . . 220 SER N . 52257 1 52 . 1 . 1 12 12 ASN H H 1 8.54984172 0.001984792428 . . . . . . . 221 ASN H . 52257 1 53 . 1 . 1 12 12 ASN HA H 1 5.023194745 . . . . . . . . 221 ASN HA . 52257 1 54 . 1 . 1 12 12 ASN HB2 H 1 2.868017836 . . . . . . . . 221 ASN HB2 . 52257 1 55 . 1 . 1 12 12 ASN HB3 H 1 2.708286136 . . . . . . . . 221 ASN HB3 . 52257 1 56 . 1 . 1 12 12 ASN N N 15 121.2940791 . . . . . . . . 221 ASN N . 52257 1 57 . 1 . 1 13 13 PRO HA H 1 4.400415681 . . . . . . . . 222 PRO HA . 52257 1 58 . 1 . 1 14 14 ASP H H 1 8.309139932 0.002495334121 . . . . . . . 223 ASP H . 52257 1 59 . 1 . 1 14 14 ASP HA H 1 4.572003238 . . . . . . . . 223 ASP HA . 52257 1 60 . 1 . 1 14 14 ASP HB2 H 1 2.722057857 . . . . . . . . 223 ASP HB2 . 52257 1 61 . 1 . 1 14 14 ASP HB3 H 1 2.599063662 . . . . . . . . 223 ASP HB3 . 52257 1 62 . 1 . 1 14 14 ASP N N 15 119.9560146 . . . . . . . . 223 ASP N . 52257 1 stop_ save_