################################### # 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_p53_peptide_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode p53_peptide_shift _Assigned_chem_shift_list.Entry_ID 4702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Chemical shifts for the other component of the complex (S100b_beta chains) are available at BMRB entry 4099. Here only the chemical shifts corresponding to the peptide are shown ; _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 $sample_1 . 4702 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 . 5 2 2 2 SER H H 1 8.42 0.02 . . . . . . . . . . 4702 1 2 . 5 2 2 2 SER HA H 1 4.51 0.02 . . . . . . . . . . 4702 1 3 . 5 2 2 2 SER HB2 H 1 3.93 0.02 . . . . . . . . . . 4702 1 4 . 5 2 2 2 SER HB3 H 1 3.87 0.02 . . . . . . . . . . 4702 1 5 . 5 2 4 4 LEU H H 1 8.31 0.02 . . . . . . . . . . 4702 1 6 . 5 2 4 4 LEU HA H 1 4.35 0.02 . . . . . . . . . . 4702 1 7 . 5 2 4 4 LEU HB2 H 1 1.61 0.02 . . . . . . . . . . 4702 1 8 . 5 2 4 4 LEU HB3 H 1 1.61 0.02 . . . . . . . . . . 4702 1 9 . 5 2 4 4 LEU HG H 1 1.31 0.02 . . . . . . . . . . 4702 1 10 . 5 2 4 4 LEU HD11 H 1 0.90 0.02 . . . . . . . . . . 4702 1 11 . 5 2 4 4 LEU HD12 H 1 0.90 0.02 . . . . . . . . . . 4702 1 12 . 5 2 4 4 LEU HD13 H 1 0.90 0.02 . . . . . . . . . . 4702 1 13 . 5 2 4 4 LEU HD21 H 1 0.85 0.02 . . . . . . . . . . 4702 1 14 . 5 2 4 4 LEU HD22 H 1 0.85 0.02 . . . . . . . . . . 4702 1 15 . 5 2 4 4 LEU HD23 H 1 0.85 0.02 . . . . . . . . . . 4702 1 16 . 5 2 6 6 SER H H 1 8.11 0.02 . . . . . . . . . . 4702 1 17 . 5 2 6 6 SER HA H 1 4.43 0.02 . . . . . . . . . . 4702 1 18 . 5 2 6 6 SER HB2 H 1 3.87 0.02 . . . . . . . . . . 4702 1 19 . 5 2 6 6 SER HB3 H 1 3.82 0.02 . . . . . . . . . . 4702 1 20 . 5 2 9 9 GLY HA2 H 1 4.02 0.02 . . . . . . . . . . 4702 1 21 . 5 2 9 9 GLY HA3 H 1 3.90 0.02 . . . . . . . . . . 4702 1 22 . 5 2 10 10 GLN H H 1 8.16 0.02 . . . . . . . . . . 4702 1 23 . 5 2 10 10 GLN HA H 1 4.39 0.02 . . . . . . . . . . 4702 1 24 . 5 2 10 10 GLN HB2 H 1 2.11 0.02 . . . . . . . . . . 4702 1 25 . 5 2 10 10 GLN HB3 H 1 1.98 0.02 . . . . . . . . . . 4702 1 26 . 5 2 10 10 GLN HG2 H 1 2.34 0.02 . . . . . . . . . . 4702 1 27 . 5 2 10 10 GLN HG3 H 1 2.34 0.02 . . . . . . . . . . 4702 1 28 . 5 2 10 10 GLN HE21 H 1 6.81 0.02 . . . . . . . . . . 4702 1 29 . 5 2 10 10 GLN HE22 H 1 7.47 0.02 . . . . . . . . . . 4702 1 30 . 5 2 11 11 SER H H 1 8.33 0.02 . . . . . . . . . . 4702 1 31 . 5 2 11 11 SER HA H 1 4.3 0.02 . . . . . . . . . . 4702 1 32 . 5 2 11 11 SER HB2 H 1 3.84 0.02 . . . . . . . . . . 4702 1 33 . 5 2 11 11 SER HB3 H 1 3.80 0.02 . . . . . . . . . . 4702 1 34 . 5 2 12 12 THR H H 1 8.15 0.02 . . . . . . . . . . 4702 1 35 . 5 2 12 12 THR HA H 1 3.9 0.02 . . . . . . . . . . 4702 1 36 . 5 2 12 12 THR HB H 1 4.2 0.02 . . . . . . . . . . 4702 1 37 . 5 2 12 12 THR HG21 H 1 1.28 0.02 . . . . . . . . . . 4702 1 38 . 5 2 12 12 THR HG22 H 1 1.28 0.02 . . . . . . . . . . 4702 1 39 . 5 2 12 12 THR HG23 H 1 1.28 0.02 . . . . . . . . . . 4702 1 40 . 5 2 13 13 SER H H 1 8.23 0.02 . . . . . . . . . . 4702 1 41 . 5 2 13 13 SER HA H 1 4.42 0.02 . . . . . . . . . . 4702 1 42 . 5 2 13 13 SER HB2 H 1 3.87 0.02 . . . . . . . . . . 4702 1 43 . 5 2 13 13 SER HB3 H 1 3.81 0.02 . . . . . . . . . . 4702 1 44 . 5 2 14 14 ARG HA H 1 4.3 0.02 . . . . . . . . . . 4702 1 45 . 5 2 14 14 ARG HB2 H 1 1.77 0.02 . . . . . . . . . . 4702 1 46 . 5 2 14 14 ARG HB3 H 1 1.69 0.02 . . . . . . . . . . 4702 1 47 . 5 2 14 14 ARG HG2 H 1 1.53 0.02 . . . . . . . . . . 4702 1 48 . 5 2 14 14 ARG HG3 H 1 1.53 0.02 . . . . . . . . . . 4702 1 49 . 5 2 14 14 ARG HD2 H 1 3.14 0.02 . . . . . . . . . . 4702 1 50 . 5 2 14 14 ARG HD3 H 1 3.14 0.02 . . . . . . . . . . 4702 1 51 . 5 2 15 15 HIS H H 1 8.25 0.02 . . . . . . . . . . 4702 1 52 . 5 2 15 15 HIS HA H 1 4.29 0.02 . . . . . . . . . . 4702 1 53 . 5 2 15 15 HIS HB2 H 1 3.14 0.02 . . . . . . . . . . 4702 1 54 . 5 2 15 15 HIS HB3 H 1 2.97 0.02 . . . . . . . . . . 4702 1 55 . 5 2 16 16 LYS HB2 H 1 1.76 0.02 . . . . . . . . . . 4702 1 56 . 5 2 16 16 LYS HB3 H 1 1.64 0.02 . . . . . . . . . . 4702 1 57 . 5 2 16 16 LYS HG2 H 1 1.39 0.02 . . . . . . . . . . 4702 1 58 . 5 2 16 16 LYS HG3 H 1 1.39 0.02 . . . . . . . . . . 4702 1 59 . 5 2 16 16 LYS HD2 H 1 1.62 0.02 . . . . . . . . . . 4702 1 60 . 5 2 16 16 LYS HD3 H 1 1.62 0.02 . . . . . . . . . . 4702 1 61 . 5 2 16 16 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 4702 1 62 . 5 2 16 16 LYS HE3 H 1 2.96 0.02 . . . . . . . . . . 4702 1 63 . 5 2 18 18 LEU H H 1 7.85 0.02 . . . . . . . . . . 4702 1 64 . 5 2 18 18 LEU HA H 1 4.25 0.02 . . . . . . . . . . 4702 1 65 . 5 2 18 18 LEU HB2 H 1 1.6 0.02 . . . . . . . . . . 4702 1 66 . 5 2 18 18 LEU HB3 H 1 1.6 0.02 . . . . . . . . . . 4702 1 67 . 5 2 18 18 LEU HG H 1 1.3 0.02 . . . . . . . . . . 4702 1 68 . 5 2 18 18 LEU HD11 H 1 0.85 0.02 . . . . . . . . . . 4702 1 69 . 5 2 18 18 LEU HD12 H 1 0.85 0.02 . . . . . . . . . . 4702 1 70 . 5 2 18 18 LEU HD13 H 1 0.85 0.02 . . . . . . . . . . 4702 1 71 . 5 2 18 18 LEU HD21 H 1 0.78 0.02 . . . . . . . . . . 4702 1 72 . 5 2 18 18 LEU HD22 H 1 0.78 0.02 . . . . . . . . . . 4702 1 73 . 5 2 18 18 LEU HD23 H 1 0.78 0.02 . . . . . . . . . . 4702 1 74 . 5 2 19 19 MET H H 1 8.37 0.02 . . . . . . . . . . 4702 1 75 . 5 2 19 19 MET HA H 1 4.31 0.02 . . . . . . . . . . 4702 1 76 . 5 2 19 19 MET HB2 H 1 2.05 0.02 . . . . . . . . . . 4702 1 77 . 5 2 19 19 MET HB3 H 1 1.95 0.02 . . . . . . . . . . 4702 1 78 . 5 2 19 19 MET HG2 H 1 2.24 0.02 . . . . . . . . . . 4702 1 79 . 5 2 19 19 MET HG3 H 1 2.24 0.02 . . . . . . . . . . 4702 1 80 . 5 2 19 19 MET HE1 H 1 1.6 0.02 . . . . . . . . . . 4702 1 81 . 5 2 19 19 MET HE2 H 1 1.6 0.02 . . . . . . . . . . 4702 1 82 . 5 2 19 19 MET HE3 H 1 1.6 0.02 . . . . . . . . . . 4702 1 83 . 5 2 20 20 PHE H H 1 7.58 0.02 . . . . . . . . . . 4702 1 84 . 5 2 20 20 PHE HA H 1 4.31 0.02 . . . . . . . . . . 4702 1 85 . 5 2 20 20 PHE HB2 H 1 3.13 0.02 . . . . . . . . . . 4702 1 86 . 5 2 20 20 PHE HB3 H 1 3.04 0.02 . . . . . . . . . . 4702 1 87 . 5 2 20 20 PHE HD1 H 1 7.07 0.02 . . . . . . . . . . 4702 1 88 . 5 2 20 20 PHE HD2 H 1 7.07 0.02 . . . . . . . . . . 4702 1 89 . 5 2 20 20 PHE HE1 H 1 7.04 0.02 . . . . . . . . . . 4702 1 90 . 5 2 20 20 PHE HE2 H 1 7.04 0.02 . . . . . . . . . . 4702 1 91 . 5 2 20 20 PHE HZ H 1 7.11 0.02 . . . . . . . . . . 4702 1 92 . 5 2 21 21 LYS H H 1 8.17 0.02 . . . . . . . . . . 4702 1 93 . 5 2 21 21 LYS HA H 1 3.95 0.02 . . . . . . . . . . 4702 1 94 . 5 2 21 21 LYS HB2 H 1 1.78 0.02 . . . . . . . . . . 4702 1 95 . 5 2 21 21 LYS HB3 H 1 1.67 0.02 . . . . . . . . . . 4702 1 96 . 5 2 21 21 LYS HG2 H 1 1.39 0.02 . . . . . . . . . . 4702 1 97 . 5 2 21 21 LYS HG3 H 1 1.31 0.02 . . . . . . . . . . 4702 1 98 . 5 2 21 21 LYS HD2 H 1 1.59 0.02 . . . . . . . . . . 4702 1 99 . 5 2 21 21 LYS HD3 H 1 1.59 0.02 . . . . . . . . . . 4702 1 100 . 5 2 21 21 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 4702 1 101 . 5 2 21 21 LYS HE3 H 1 2.83 0.02 . . . . . . . . . . 4702 1 102 . 5 2 22 22 THR H H 1 8.16 0.02 . . . . . . . . . . 4702 1 103 . 5 2 22 22 THR HA H 1 4.2 0.02 . . . . . . . . . . 4702 1 104 . 5 2 22 22 THR HB H 1 4.2 0.02 . . . . . . . . . . 4702 1 105 . 5 2 22 22 THR HG21 H 1 1.15 0.02 . . . . . . . . . . 4702 1 106 . 5 2 22 22 THR HG22 H 1 1.15 0.02 . . . . . . . . . . 4702 1 107 . 5 2 22 22 THR HG23 H 1 1.15 0.02 . . . . . . . . . . 4702 1 108 . 5 2 23 23 GLU H H 1 8.17 0.02 . . . . . . . . . . 4702 1 109 . 5 2 23 23 GLU HA H 1 4.41 0.02 . . . . . . . . . . 4702 1 110 . 5 2 23 23 GLU HB2 H 1 2.13 0.02 . . . . . . . . . . 4702 1 111 . 5 2 23 23 GLU HB3 H 1 2.13 0.02 . . . . . . . . . . 4702 1 112 . 5 2 23 23 GLU HG2 H 1 2.42 0.02 . . . . . . . . . . 4702 1 113 . 5 2 23 23 GLU HG3 H 1 2.35 0.02 . . . . . . . . . . 4702 1 stop_ save_