################################### # 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 52251 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Mdm2aa214_226_pT218_pS220 _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' . . . 52251 1 2 '2D 1H-1H TOCSY' . . . 52251 1 3 '2D 1H-1H ROESY' . . . 52251 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 . . 52251 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 GLU H H 1 8.44764245 0.001211172143 . 1 . . . . . 214 GLU H . 52251 1 2 . 1 . 1 2 2 GLU HA H 1 4.287990035 . . 1 . . . . . 214 GLU HA . 52251 1 3 . 1 . 1 2 2 GLU HB2 H 1 2.287794316 . . 2 . . . . . 214 GLU HB2 . 52251 1 4 . 1 . 1 2 2 GLU HB3 H 1 1.911374821 . . 2 . . . . . 214 GLU HB3 . 52251 1 5 . 1 . 1 2 2 GLU N N 15 126.6992531 . . 1 . . . . . 214 GLU N . 52251 1 6 . 1 . 1 3 3 SER H H 1 8.614558893 0.003771703054 . 1 . . . . . 215 SER H . 52251 1 7 . 1 . 1 3 3 SER HA H 1 4.586563095 . . 1 . . . . . 215 SER HA . 52251 1 8 . 1 . 1 3 3 SER HB2 H 1 3.926115934 . . 2 . . . . . 215 SER HB2 . 52251 1 9 . 1 . 1 3 3 SER HB3 H 1 3.866780409 . . 2 . . . . . 215 SER HB3 . 52251 1 10 . 1 . 1 3 3 SER N N 15 117.2908838 . . 1 . . . . . 215 SER N . 52251 1 11 . 1 . 1 4 4 THR H H 1 8.641334056 0.001502708368 . 1 . . . . . 216 THR H . 52251 1 12 . 1 . 1 4 4 THR HA H 1 4.434945416 . . 1 . . . . . 216 THR HA . 52251 1 13 . 1 . 1 4 4 THR HB H 1 4.356939836 . . 1 . . . . . 216 THR HB . 52251 1 14 . 1 . 1 4 4 THR HG21 H 1 1.208140254 . . 1 . . . . . 216 THR HG2 . 52251 1 15 . 1 . 1 4 4 THR HG22 H 1 1.208140254 . . 1 . . . . . 216 THR HG2 . 52251 1 16 . 1 . 1 4 4 THR HG23 H 1 1.208140254 . . 1 . . . . . 216 THR HG2 . 52251 1 17 . 1 . 1 4 4 THR N N 15 116.3585549 . . 1 . . . . . 216 THR N . 52251 1 18 . 1 . 1 5 5 GLY H H 1 8.38941965 0.00009876 . 1 . . . . . 217 GLY H . 52251 1 19 . 1 . 1 5 5 GLY HA2 H 1 3.986910477 . . 1 . . . . . 217 GLY HA# . 52251 1 20 . 1 . 1 5 5 GLY HA3 H 1 3.986910477 . . 1 . . . . . 217 GLY HA# . 52251 1 21 . 1 . 1 5 5 GLY N N 15 111.2738605 . . 1 . . . . . 217 GLY N . 52251 1 22 . 1 . 1 6 6 TPO H H 1 9.308945101 0.006487579718 . 1 . . . . . 218 TPO H . 52251 1 23 . 1 . 1 6 6 TPO HA H 1 4.436639985 . . 1 . . . . . 218 TPO HA . 52251 1 24 . 1 . 1 6 6 TPO HB H 1 4.280381465 . . 1 . . . . . 218 TPO HB . 52251 1 25 . 1 . 1 6 6 TPO HG21 H 1 1.343944147 . . 1 . . . . . 218 TPO HG1 . 52251 1 26 . 1 . 1 6 6 TPO HG22 H 1 1.343944147 . . 1 . . . . . 218 TPO HG1 . 52251 1 27 . 1 . 1 6 6 TPO HG23 H 1 1.343944147 . . 1 . . . . . 218 TPO HG1 . 52251 1 28 . 1 . 1 6 6 TPO N N 15 122.4055175 . . 1 . . . . . 218 TPO N . 52251 1 29 . 1 . 1 8 8 SEP H H 1 9.204447298 0.001399907502 . 1 . . . . . 220 SEP H . 52251 1 30 . 1 . 1 8 8 SEP HA H 1 4.340913261 . . 1 . . . . . 220 SEP HA . 52251 1 31 . 1 . 1 8 8 SEP HB2 H 1 4.054987176 . . 2 . . . . . 220 SEP HB2 . 52251 1 32 . 1 . 1 8 8 SEP HB3 H 1 4.001332002 . . 2 . . . . . 220 SEP HB3 . 52251 1 33 . 1 . 1 8 8 SEP N N 15 118.8980076 . . 1 . . . . . 220 SEP N . 52251 1 34 . 1 . 1 9 9 ASN H H 1 8.583467261 0.001556932081 . 1 . . . . . 221 ASN H . 52251 1 35 . 1 . 1 9 9 ASN HA H 1 5.050500522 . . 1 . . . . . 221 ASN HA . 52251 1 36 . 1 . 1 9 9 ASN HB2 H 1 2.859611913 . . 2 . . . . . 221 ASN HB2 . 52251 1 37 . 1 . 1 9 9 ASN HB3 H 1 2.713529745 . . 2 . . . . . 221 ASN HB3 . 52251 1 38 . 1 . 1 9 9 ASN N N 15 120.5213754 . . 1 . . . . . 221 ASN N . 52251 1 39 . 1 . 1 11 11 ASP H H 1 8.361750947 0.004544989989 . 1 . . . . . 223 ASP H . 52251 1 40 . 1 . 1 11 11 ASP HA H 1 4.582495834 . . 1 . . . . . 223 ASP HA . 52251 1 41 . 1 . 1 11 11 ASP HB2 H 1 2.760452671 . . 2 . . . . . 223 ASP HB2 . 52251 1 42 . 1 . 1 11 11 ASP HB3 H 1 2.579036565 . . 2 . . . . . 223 ASP HB3 . 52251 1 43 . 1 . 1 11 11 ASP N N 15 119.8271716 . . 1 . . . . . 223 ASP N . 52251 1 44 . 1 . 1 12 12 LEU H H 1 8.085878122 0.001515299806 . 1 . . . . . 224 LEU H . 52251 1 45 . 1 . 1 12 12 LEU HA H 1 4.254872339 . . 1 . . . . . 224 LEU HA . 52251 1 46 . 1 . 1 12 12 LEU HD11 H 1 0.9384946625 . . 1 . . . . . 224 LEU HD1# . 52251 1 47 . 1 . 1 12 12 LEU HD12 H 1 0.9384946625 . . 1 . . . . . 224 LEU HD1# . 52251 1 48 . 1 . 1 12 12 LEU HD13 H 1 0.9384946625 . . 1 . . . . . 224 LEU HD1# . 52251 1 49 . 1 . 1 12 12 LEU HD21 H 1 0.8619380789 . . 1 . . . . . 224 LEU HD2# . 52251 1 50 . 1 . 1 12 12 LEU HD22 H 1 0.8619380789 . . 1 . . . . . 224 LEU HD2# . 52251 1 51 . 1 . 1 12 12 LEU HD23 H 1 0.8619380789 . . 1 . . . . . 224 LEU HD2# . 52251 1 52 . 1 . 1 12 12 LEU N N 15 122.9779236 . . 1 . . . . . 224 LEU N . 52251 1 53 . 1 . 1 13 13 ASP H H 1 8.374123469 0.007095060331 . 1 . . . . . 225 ASP H . 52251 1 54 . 1 . 1 13 13 ASP HA H 1 4.572496926 . . 1 . . . . . 225 ASP HA . 52251 1 55 . 1 . 1 13 13 ASP HB2 H 1 2.734821225 . . 2 . . . . . 225 ASP HB2 . 52251 1 56 . 1 . 1 13 13 ASP HB3 H 1 2.623810007 . . 2 . . . . . 225 ASP HB3 . 52251 1 57 . 1 . 1 13 13 ASP N N 15 121.1110111 . . 1 . . . . . 225 ASP N . 52251 1 58 . 1 . 1 14 14 ALA H H 1 8.177822335 0.00130246593 . 1 . . . . . 226 ALA H . 52251 1 59 . 1 . 1 14 14 ALA HA H 1 4.232351805 . . 1 . . . . . 226 ALA HA . 52251 1 60 . 1 . 1 14 14 ALA HB1 H 1 1.407133727 . . 1 . . . . . 226 ALA HB# . 52251 1 61 . 1 . 1 14 14 ALA HB2 H 1 1.407133727 . . 1 . . . . . 226 ALA HB# . 52251 1 62 . 1 . 1 14 14 ALA HB3 H 1 1.407133727 . . 1 . . . . . 226 ALA HB# . 52251 1 63 . 1 . 1 14 14 ALA N N 15 125.8043491 . . 1 . . . . . 226 ALA N . 52251 1 stop_ save_