################################### # 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 25726 _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 . _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-1H NOESY' . . . 25726 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 2 2 ARG HA H 1 4.197 . . 1 . . . A 2 ARG HA . 25726 1 2 . 1 1 2 2 ARG HB3 H 1 1.577 . . 1 . . . A 2 ARG HB3 . 25726 1 3 . 1 1 2 2 ARG HD3 H 1 3.018 . . 1 . . . A 2 ARG HD3 . 25726 1 4 . 1 1 3 3 ARG H H 1 8.397 . . 1 . . . A 3 ARG H . 25726 1 5 . 1 1 3 3 ARG HA H 1 4.117 . . 1 . . . A 3 ARG HA . 25726 1 6 . 1 1 3 3 ARG HB3 H 1 1.572 . . 1 . . . A 3 ARG HB3 . 25726 1 7 . 1 1 3 3 ARG HG3 H 1 1.441 . . 1 . . . A 3 ARG HG3 . 25726 1 8 . 1 1 4 4 PHE H H 1 8.250 . . 1 . . . A 4 PHE H . 25726 1 9 . 1 1 4 4 PHE HA H 1 4.453 . . 1 . . . A 4 PHE HA . 25726 1 10 . 1 1 4 4 PHE HB2 H 1 2.844 . . 2 . . . A 4 PHE HB2 . 25726 1 11 . 1 1 4 4 PHE HB3 H 1 2.985 . . 2 . . . A 4 PHE HB3 . 25726 1 12 . 1 1 4 4 PHE HD1 H 1 7.089 . . 1 . . . A 4 PHE HD1 . 25726 1 13 . 1 1 4 4 PHE HE1 H 1 7.178 . . 1 . . . A 4 PHE HE1 . 25726 1 14 . 1 1 4 4 PHE HZ H 1 7.122 . . 1 . . . A 4 PHE HZ . 25726 1 15 . 1 1 5 5 ASP H H 1 8.198 . . 1 . . . A 5 ASP H . 25726 1 16 . 1 1 5 5 ASP HA H 1 4.398 . . 1 . . . A 5 ASP HA . 25726 1 17 . 1 1 5 5 ASP HB3 H 1 2.497 . . 1 . . . A 5 ASP HB3 . 25726 1 18 . 1 1 6 6 LEU H H 1 7.938 . . 1 . . . A 6 LEU H . 25726 1 19 . 1 1 6 6 LEU HA H 1 4.070 . . 1 . . . A 6 LEU HA . 25726 1 20 . 1 1 6 6 LEU HB3 H 1 1.522 . . 1 . . . A 6 LEU HB3 . 25726 1 21 . 1 1 6 6 LEU HG H 1 1.465 . . 1 . . . A 6 LEU HG . 25726 1 22 . 1 1 6 6 LEU HD11 H 1 0.716 . . 2 . . . A 6 LEU HD11 . 25726 1 23 . 1 1 6 6 LEU HD12 H 1 0.716 . . 2 . . . A 6 LEU HD12 . 25726 1 24 . 1 1 6 6 LEU HD13 H 1 0.716 . . 2 . . . A 6 LEU HD13 . 25726 1 25 . 1 1 6 6 LEU HD21 H 1 0.778 . . 2 . . . A 6 LEU HD21 . 25726 1 26 . 1 1 6 6 LEU HD22 H 1 0.778 . . 2 . . . A 6 LEU HD22 . 25726 1 27 . 1 1 6 6 LEU HD23 H 1 0.778 . . 2 . . . A 6 LEU HD23 . 25726 1 28 . 1 1 7 7 LEU H H 1 8.060 . . 1 . . . A 7 LEU H . 25726 1 29 . 1 1 7 7 LEU HA H 1 4.152 . . 1 . . . A 7 LEU HA . 25726 1 30 . 1 1 7 7 LEU HB3 H 1 1.488 . . 1 . . . A 7 LEU HB3 . 25726 1 31 . 1 1 7 7 LEU HG H 1 1.430 . . 1 . . . A 7 LEU HG . 25726 1 32 . 1 1 7 7 LEU HD11 H 1 0.702 . . 2 . . . A 7 LEU HD11 . 25726 1 33 . 1 1 7 7 LEU HD12 H 1 0.702 . . 2 . . . A 7 LEU HD12 . 25726 1 34 . 1 1 7 7 LEU HD13 H 1 0.702 . . 2 . . . A 7 LEU HD13 . 25726 1 35 . 1 1 7 7 LEU HD21 H 1 0.767 . . 2 . . . A 7 LEU HD21 . 25726 1 36 . 1 1 7 7 LEU HD22 H 1 0.767 . . 2 . . . A 7 LEU HD22 . 25726 1 37 . 1 1 7 7 LEU HD23 H 1 0.767 . . 2 . . . A 7 LEU HD23 . 25726 1 38 . 1 1 8 8 LYS H H 1 7.905 . . 1 . . . A 8 LYS H . 25726 1 39 . 1 1 8 8 LYS HA H 1 4.125 . . 1 . . . A 8 LYS HA . 25726 1 40 . 1 1 8 8 LYS HB3 H 1 1.654 . . 1 . . . A 8 LYS HB3 . 25726 1 41 . 1 1 8 8 LYS HG2 H 1 1.210 . . 2 . . . A 8 LYS HG2 . 25726 1 42 . 1 1 8 8 LYS HG3 H 1 1.279 . . 2 . . . A 8 LYS HG3 . 25726 1 43 . 1 1 8 8 LYS HD3 H 1 1.599 . . 1 . . . A 8 LYS HD3 . 25726 1 44 . 1 1 9 9 ARG H H 1 8.061 . . 1 . . . A 9 ARG H . 25726 1 45 . 1 1 9 9 ARG HA H 1 4.148 . . 1 . . . A 9 ARG HA . 25726 1 46 . 1 1 9 9 ARG HB3 H 1 1.653 . . 1 . . . A 9 ARG HB3 . 25726 1 47 . 1 1 9 9 ARG HG3 H 1 1.618 . . 1 . . . A 9 ARG HG3 . 25726 1 48 . 1 1 10 10 ILE H H 1 8.085 . . 1 . . . A 10 ILE H . 25726 1 49 . 1 1 10 10 ILE HA H 1 3.989 . . 1 . . . A 10 ILE HA . 25726 1 50 . 1 1 10 10 ILE HB H 1 1.697 . . 1 . . . A 10 ILE HB . 25726 1 51 . 1 1 10 10 ILE HG12 H 1 1.338 . . 2 . . . A 10 ILE HG12 . 25726 1 52 . 1 1 10 10 ILE HG21 H 1 1.039 . . 1 . . . A 10 ILE HG21 . 25726 1 53 . 1 1 10 10 ILE HG22 H 1 1.039 . . 1 . . . A 10 ILE HG22 . 25726 1 54 . 1 1 10 10 ILE HG23 H 1 1.039 . . 1 . . . A 10 ILE HG23 . 25726 1 55 . 1 1 10 10 ILE HD11 H 1 0.738 . . 1 . . . A 10 ILE HD11 . 25726 1 56 . 1 1 10 10 ILE HD12 H 1 0.702 . . 1 . . . A 10 ILE HD12 . 25726 1 57 . 1 1 10 10 ILE HD13 H 1 0.738 . . 1 . . . A 10 ILE HD13 . 25726 1 58 . 1 1 11 11 LEU H H 1 8.217 . . 1 . . . A 11 LEU H . 25726 1 59 . 1 1 11 11 LEU HA H 1 4.249 . . 1 . . . A 11 LEU HA . 25726 1 60 . 1 1 11 11 LEU HB3 H 1 1.469 . . 1 . . . A 11 LEU HB3 . 25726 1 61 . 1 1 11 11 LEU HD11 H 1 0.698 . . 2 . . . A 11 LEU HD11 . 25726 1 62 . 1 1 11 11 LEU HD12 H 1 0.698 . . 2 . . . A 11 LEU HD12 . 25726 1 63 . 1 1 11 11 LEU HD13 H 1 0.698 . . 2 . . . A 11 LEU HD13 . 25726 1 64 . 1 1 11 11 LEU HD21 H 1 0.743 . . 2 . . . A 11 LEU HD21 . 25726 1 65 . 1 1 11 11 LEU HD22 H 1 0.743 . . 2 . . . A 11 LEU HD22 . 25726 1 66 . 1 1 11 11 LEU HD23 H 1 0.743 . . 2 . . . A 11 LEU HD23 . 25726 1 67 . 1 1 12 12 LYS H H 1 7.728 . . 1 . . . A 12 LYS H . 25726 1 68 . 1 1 12 12 LYS HA H 1 3.981 . . 1 . . . A 12 LYS HA . 25726 1 69 . 1 1 12 12 LYS HB3 H 1 1.645 . . 1 . . . A 12 LYS HB3 . 25726 1 70 . 1 1 12 12 LYS HG3 H 1 1.221 . . 1 . . . A 12 LYS HG3 . 25726 1 71 . 1 1 12 12 LYS HD3 H 1 1.554 . . 1 . . . A 12 LYS HD3 . 25726 1 stop_ save_