################################### # 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 25898 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.020 _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 2 '2D 1H-1H TOCSY' . . . 25898 1 3 '2D 1H-1H NOESY' . . . 25898 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 1 1 SER HA H 1 4.379 0.020 . 1 . . . A 1 SER HA . 25898 1 2 . 1 1 1 1 SER HB2 H 1 4.146 0.020 . 1 . . . A 1 SER HB2 . 25898 1 3 . 1 1 1 1 SER HB3 H 1 4.146 0.020 . 1 . . . A 1 SER HB3 . 25898 1 4 . 1 1 2 2 LEU H H 1 8.923 0.020 . 1 . . . A 2 LEU H . 25898 1 5 . 1 1 2 2 LEU HA H 1 4.341 0.020 . 1 . . . A 2 LEU HA . 25898 1 6 . 1 1 2 2 LEU HB2 H 1 1.772 0.020 . 1 . . . A 2 LEU HB2 . 25898 1 7 . 1 1 2 2 LEU HB3 H 1 1.772 0.020 . 1 . . . A 2 LEU HB3 . 25898 1 8 . 1 1 2 2 LEU HD11 H 1 1.061 0.020 . 1 . . . A 2 LEU HD11 . 25898 1 9 . 1 1 2 2 LEU HD12 H 1 1.061 0.020 . 1 . . . A 2 LEU HD12 . 25898 1 10 . 1 1 2 2 LEU HD13 H 1 1.061 0.020 . 1 . . . A 2 LEU HD13 . 25898 1 11 . 1 1 2 2 LEU HD21 H 1 1.061 0.020 . 1 . . . A 2 LEU HD21 . 25898 1 12 . 1 1 2 2 LEU HD22 H 1 1.061 0.020 . 1 . . . A 2 LEU HD22 . 25898 1 13 . 1 1 2 2 LEU HD23 H 1 1.061 0.020 . 1 . . . A 2 LEU HD23 . 25898 1 14 . 1 1 3 3 LEU H H 1 7.833 0.020 . 1 . . . A 3 LEU H . 25898 1 15 . 1 1 3 3 LEU HA H 1 4.162 0.020 . 1 . . . A 3 LEU HA . 25898 1 16 . 1 1 3 3 LEU HB2 H 1 1.721 0.020 . 1 . . . A 3 LEU HB2 . 25898 1 17 . 1 1 3 3 LEU HB3 H 1 1.721 0.020 . 1 . . . A 3 LEU HB3 . 25898 1 18 . 1 1 3 3 LEU HD11 H 1 0.962 0.020 . 1 . . . A 3 LEU HD11 . 25898 1 19 . 1 1 3 3 LEU HD12 H 1 0.962 0.020 . 1 . . . A 3 LEU HD12 . 25898 1 20 . 1 1 3 3 LEU HD13 H 1 0.962 0.020 . 1 . . . A 3 LEU HD13 . 25898 1 21 . 1 1 3 3 LEU HD21 H 1 0.962 0.020 . 1 . . . A 3 LEU HD21 . 25898 1 22 . 1 1 3 3 LEU HD22 H 1 0.962 0.020 . 1 . . . A 3 LEU HD22 . 25898 1 23 . 1 1 3 3 LEU HD23 H 1 0.962 0.020 . 1 . . . A 3 LEU HD23 . 25898 1 24 . 1 1 4 4 SER H H 1 7.825 0.020 . 1 . . . A 4 SER H . 25898 1 25 . 1 1 4 4 SER HA H 1 4.209 0.020 . 1 . . . A 4 SER HA . 25898 1 26 . 1 1 4 4 SER HB2 H 1 4.093 0.020 . 1 . . . A 4 SER HB2 . 25898 1 27 . 1 1 4 4 SER HB3 H 1 4.093 0.020 . 1 . . . A 4 SER HB3 . 25898 1 28 . 1 1 5 5 LEU H H 1 7.650 0.020 . 1 . . . A 5 LEU H . 25898 1 29 . 1 1 5 5 LEU HA H 1 4.275 0.020 . 1 . . . A 5 LEU HA . 25898 1 30 . 1 1 5 5 LEU HB2 H 1 2.065 0.020 . 2 . . . A 5 LEU HB2 . 25898 1 31 . 1 1 5 5 LEU HB3 H 1 1.788 0.020 . 2 . . . A 5 LEU HB3 . 25898 1 32 . 1 1 5 5 LEU HD11 H 1 1.010 0.020 . 1 . . . A 5 LEU HD11 . 25898 1 33 . 1 1 5 5 LEU HD12 H 1 1.010 0.020 . 1 . . . A 5 LEU HD12 . 25898 1 34 . 1 1 5 5 LEU HD13 H 1 1.010 0.020 . 1 . . . A 5 LEU HD13 . 25898 1 35 . 1 1 5 5 LEU HD21 H 1 1.010 0.020 . 1 . . . A 5 LEU HD21 . 25898 1 36 . 1 1 5 5 LEU HD22 H 1 1.010 0.020 . 1 . . . A 5 LEU HD22 . 25898 1 37 . 1 1 5 5 LEU HD23 H 1 1.010 0.020 . 1 . . . A 5 LEU HD23 . 25898 1 38 . 1 1 6 6 ILE H H 1 8.328 0.020 . 1 . . . A 6 ILE H . 25898 1 39 . 1 1 6 6 ILE HA H 1 3.740 0.020 . 1 . . . A 6 ILE HA . 25898 1 40 . 1 1 6 6 ILE HB H 1 2.030 0.020 . 1 . . . A 6 ILE HB . 25898 1 41 . 1 1 6 6 ILE HG12 H 1 1.790 0.020 . 2 . . . A 6 ILE HG12 . 25898 1 42 . 1 1 6 6 ILE HG13 H 1 1.303 0.020 . 2 . . . A 6 ILE HG13 . 25898 1 43 . 1 1 6 6 ILE HG21 H 1 1.002 0.020 . 1 . . . A 6 ILE HG21 . 25898 1 44 . 1 1 6 6 ILE HG22 H 1 1.002 0.020 . 1 . . . A 6 ILE HG22 . 25898 1 45 . 1 1 6 6 ILE HG23 H 1 1.002 0.020 . 1 . . . A 6 ILE HG23 . 25898 1 46 . 1 1 6 6 ILE HD11 H 1 0.898 0.020 . 1 . . . A 6 ILE HD11 . 25898 1 47 . 1 1 6 6 ILE HD12 H 1 0.898 0.020 . 1 . . . A 6 ILE HD12 . 25898 1 48 . 1 1 6 6 ILE HD13 H 1 0.898 0.020 . 1 . . . A 6 ILE HD13 . 25898 1 49 . 1 1 7 7 ARG H H 1 8.274 0.020 . 1 . . . A 7 ARG H . 25898 1 50 . 1 1 7 7 ARG HA H 1 4.019 0.020 . 1 . . . A 7 ARG HA . 25898 1 51 . 1 1 7 7 ARG HB2 H 1 1.990 0.020 . 1 . . . A 7 ARG HB2 . 25898 1 52 . 1 1 7 7 ARG HB3 H 1 1.990 0.020 . 1 . . . A 7 ARG HB3 . 25898 1 53 . 1 1 7 7 ARG HG2 H 1 1.869 0.020 . 2 . . . A 7 ARG HG2 . 25898 1 54 . 1 1 7 7 ARG HG3 H 1 1.698 0.020 . 2 . . . A 7 ARG HG3 . 25898 1 55 . 1 1 7 7 ARG HD2 H 1 3.228 0.020 . 1 . . . A 7 ARG HD2 . 25898 1 56 . 1 1 7 7 ARG HD3 H 1 3.228 0.020 . 1 . . . A 7 ARG HD3 . 25898 1 57 . 1 1 7 7 ARG HE H 1 7.190 0.020 . 1 . . . A 7 ARG HE . 25898 1 58 . 1 1 8 8 LYS H H 1 7.816 0.020 . 1 . . . A 8 LYS H . 25898 1 59 . 1 1 8 8 LYS HA H 1 4.115 0.020 . 1 . . . A 8 LYS HA . 25898 1 60 . 1 1 8 8 LYS HB2 H 1 2.160 0.020 . 2 . . . A 8 LYS HB2 . 25898 1 61 . 1 1 8 8 LYS HB3 H 1 2.116 0.020 . 2 . . . A 8 LYS HB3 . 25898 1 62 . 1 1 8 8 LYS HG2 H 1 1.554 0.020 . 1 . . . A 8 LYS HG2 . 25898 1 63 . 1 1 8 8 LYS HG3 H 1 1.554 0.020 . 1 . . . A 8 LYS HG3 . 25898 1 64 . 1 1 8 8 LYS HD2 H 1 1.775 0.020 . 1 . . . A 8 LYS HD2 . 25898 1 65 . 1 1 8 8 LYS HD3 H 1 1.775 0.020 . 1 . . . A 8 LYS HD3 . 25898 1 66 . 1 1 8 8 LYS HE2 H 1 3.057 0.020 . 1 . . . A 8 LYS HE2 . 25898 1 67 . 1 1 8 8 LYS HE3 H 1 3.057 0.020 . 1 . . . A 8 LYS HE3 . 25898 1 68 . 1 1 9 9 LEU H H 1 8.362 0.020 . 1 . . . A 9 LEU H . 25898 1 69 . 1 1 9 9 LEU HA H 1 4.214 0.020 . 1 . . . A 9 LEU HA . 25898 1 70 . 1 1 9 9 LEU HB2 H 1 2.066 0.020 . 2 . . . A 9 LEU HB2 . 25898 1 71 . 1 1 9 9 LEU HB3 H 1 1.638 0.020 . 2 . . . A 9 LEU HB3 . 25898 1 72 . 1 1 9 9 LEU HG H 1 1.916 0.020 . 1 . . . A 9 LEU HG . 25898 1 73 . 1 1 9 9 LEU HD11 H 1 0.934 0.020 . 1 . . . A 9 LEU HD11 . 25898 1 74 . 1 1 9 9 LEU HD12 H 1 0.934 0.020 . 1 . . . A 9 LEU HD12 . 25898 1 75 . 1 1 9 9 LEU HD13 H 1 0.934 0.020 . 1 . . . A 9 LEU HD13 . 25898 1 76 . 1 1 9 9 LEU HD21 H 1 0.934 0.020 . 1 . . . A 9 LEU HD21 . 25898 1 77 . 1 1 9 9 LEU HD22 H 1 0.934 0.020 . 1 . . . A 9 LEU HD22 . 25898 1 78 . 1 1 9 9 LEU HD23 H 1 0.934 0.020 . 1 . . . A 9 LEU HD23 . 25898 1 79 . 1 1 10 10 ILE H H 1 8.391 0.020 . 1 . . . A 10 ILE H . 25898 1 80 . 1 1 10 10 ILE HA H 1 4.130 0.020 . 1 . . . A 10 ILE HA . 25898 1 81 . 1 1 10 10 ILE HB H 1 2.069 0.020 . 1 . . . A 10 ILE HB . 25898 1 82 . 1 1 10 10 ILE HG12 H 1 1.694 0.020 . 2 . . . A 10 ILE HG12 . 25898 1 83 . 1 1 10 10 ILE HG13 H 1 1.451 0.020 . 2 . . . A 10 ILE HG13 . 25898 1 84 . 1 1 10 10 ILE HG21 H 1 1.021 0.020 . 1 . . . A 10 ILE HG21 . 25898 1 85 . 1 1 10 10 ILE HG22 H 1 1.021 0.020 . 1 . . . A 10 ILE HG22 . 25898 1 86 . 1 1 10 10 ILE HG23 H 1 1.021 0.020 . 1 . . . A 10 ILE HG23 . 25898 1 87 . 1 1 10 10 ILE HD11 H 1 0.900 0.020 . 1 . . . A 10 ILE HD11 . 25898 1 88 . 1 1 10 10 ILE HD12 H 1 0.900 0.020 . 1 . . . A 10 ILE HD12 . 25898 1 89 . 1 1 10 10 ILE HD13 H 1 0.900 0.020 . 1 . . . A 10 ILE HD13 . 25898 1 90 . 1 1 11 11 THR H H 1 7.772 0.020 . 1 . . . A 11 THR H . 25898 1 91 . 1 1 11 11 THR HA H 1 4.351 0.020 . 1 . . . A 11 THR HA . 25898 1 92 . 1 1 11 11 THR HB H 1 4.455 0.020 . 1 . . . A 11 THR HB . 25898 1 93 . 1 1 11 11 THR HG21 H 1 1.398 0.020 . 1 . . . A 11 THR HG1 . 25898 1 94 . 1 1 11 11 THR HG22 H 1 1.398 0.020 . 1 . . . A 11 THR HG1 . 25898 1 95 . 1 1 11 11 THR HG23 H 1 1.398 0.020 . 1 . . . A 11 THR HG1 . 25898 1 96 . 1 1 12 12 NH2 HN1 H 1 7.248 0.020 . 1 . . . A 12 NH2 HN1 . 25898 1 97 . 1 1 12 12 NH2 HN2 H 1 7.156 0.020 . 1 . . . A 12 NH2 HN2 . 25898 1 stop_ save_