################################### # 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 7388 _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 NOESY' . . . 7388 1 2 '2D TOCSY' . . . 7388 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 GLY HA2 H 1 3.947 0.020 . 2 . . . . 2 GLY HA2 . 7388 1 2 . 1 1 2 2 GLY HA3 H 1 3.834 0.020 . 2 . . . . 2 GLY HA3 . 7388 1 3 . 1 1 3 3 ARG H H 1 8.201 0.020 . 1 . . . . 3 ARG H . 7388 1 4 . 1 1 3 3 ARG HA H 1 4.367 0.020 . 1 . . . . 3 ARG HA . 7388 1 5 . 1 1 3 3 ARG HB2 H 1 1.801 0.020 . 2 . . . . 3 ARG HB2 . 7388 1 6 . 1 1 3 3 ARG HB3 H 1 1.591 0.020 . 2 . . . . 3 ARG HB3 . 7388 1 7 . 1 1 3 3 ARG HG2 H 1 1.62 0.020 . 2 . . . . 3 ARG HG2 . 7388 1 8 . 1 1 4 4 VAL H H 1 8.137 0.020 . 1 . . . . 4 VAL H . 7388 1 9 . 1 1 4 4 VAL HA H 1 4.154 0.020 . 1 . . . . 4 VAL HA . 7388 1 10 . 1 1 4 4 VAL HB H 1 2.045 0.020 . 1 . . . . 4 VAL HB . 7388 1 11 . 1 1 4 4 VAL HG21 H 1 0.843 0.020 . 1 . . . . 4 VAL HG21 . 7388 1 12 . 1 1 4 4 VAL HG22 H 1 0.843 0.020 . 1 . . . . 4 VAL HG21 . 7388 1 13 . 1 1 4 4 VAL HG23 H 1 0.843 0.020 . 1 . . . . 4 VAL HG21 . 7388 1 14 . 1 1 5 5 ASP H H 1 8.503 0.020 . 1 . . . . 5 ASP H . 7388 1 15 . 1 1 5 5 ASP HA H 1 4.569 0.020 . 1 . . . . 5 ASP HA . 7388 1 16 . 1 1 5 5 ASP HB3 H 1 2.583 0.020 . 2 . . . . 5 ASP HB3 . 7388 1 17 . 1 1 6 6 ILE H H 1 7.738 0.020 . 1 . . . . 6 ILE H . 7388 1 18 . 1 1 6 6 ILE HA H 1 4.152 0.020 . 1 . . . . 6 ILE HA . 7388 1 19 . 1 1 6 6 ILE HB H 1 1.736 0.020 . 1 . . . . 6 ILE HB . 7388 1 20 . 1 1 6 6 ILE HD11 H 1 0.737 0.020 . 1 . . . . 6 ILE HD11 . 7388 1 21 . 1 1 6 6 ILE HD12 H 1 0.737 0.020 . 1 . . . . 6 ILE HD11 . 7388 1 22 . 1 1 6 6 ILE HD13 H 1 0.737 0.020 . 1 . . . . 6 ILE HD11 . 7388 1 23 . 1 1 6 6 ILE HG12 H 1 1.236 0.020 . 2 . . . . 6 ILE HG12 . 7388 1 24 . 1 1 6 6 ILE HG21 H 1 1.051 0.020 . 1 . . . . 6 ILE HG21 . 7388 1 25 . 1 1 6 6 ILE HG22 H 1 1.051 0.020 . 1 . . . . 6 ILE HG22 . 7388 1 26 . 1 1 6 6 ILE HG23 H 1 1.051 0.020 . 1 . . . . 6 ILE HG22 . 7388 1 27 . 1 1 7 7 HIS H H 1 8.423 0.020 . 1 . . . . 7 HIS H . 7388 1 28 . 1 1 7 7 HIS HA H 1 4.598 0.020 . 1 . . . . 7 HIS HA . 7388 1 29 . 1 1 7 7 HIS HB2 H 1 3.107 0.020 . 2 . . . . 7 HIS HB2 . 7388 1 30 . 1 1 7 7 HIS HB3 H 1 2.990 0.020 . 2 . . . . 7 HIS HB3 . 7388 1 31 . 1 1 8 8 VAL H H 1 7.860 0.020 . 1 . . . . 8 VAL H . 7388 1 32 . 1 1 8 8 VAL HA H 1 4.137 0.020 . 1 . . . . 8 VAL HA . 7388 1 33 . 1 1 8 8 VAL HB H 1 1.899 0.020 . 1 . . . . 8 VAL HB . 7388 1 34 . 1 1 8 8 VAL HG21 H 1 0.721 0.020 . 1 . . . . 8 VAL HG21 . 7388 1 35 . 1 1 8 8 VAL HG22 H 1 0.721 0.020 . 1 . . . . 8 VAL HG21 . 7388 1 36 . 1 1 8 8 VAL HG23 H 1 0.721 0.020 . 1 . . . . 8 VAL HG21 . 7388 1 37 . 1 1 9 9 TRP H H 1 8.174 0.020 . 1 . . . . 9 TRP H . 7388 1 38 . 1 1 9 9 TRP HA H 1 4.558 0.020 . 1 . . . . 9 TRP HA . 7388 1 39 . 1 1 9 9 TRP HB2 H 1 2.899 0.020 . 2 . . . . 9 TRP HB2 . 7388 1 40 . 1 1 9 9 TRP HB3 H 1 2.750 0.020 . 2 . . . . 9 TRP HB3 . 7388 1 41 . 1 1 10 10 ASP H H 1 8.238 0.020 . 1 . . . . 10 ASP H . 7388 1 42 . 1 1 10 10 ASP HA H 1 4.382 0.020 . 1 . . . . 10 ASP HA . 7388 1 43 . 1 1 10 10 ASP HB2 H 1 2.691 0.020 . 2 . . . . 10 ASP HB2 . 7388 1 44 . 1 1 10 10 ASP HB3 H 1 2.463 0.020 . 2 . . . . 10 ASP HB3 . 7388 1 45 . 1 1 11 11 GLY H H 1 7.884 0.020 . 1 . . . . 11 GLY H . 7388 1 46 . 1 1 11 11 GLY HA2 H 1 3.741 0.020 . 2 . . . . 11 GLY HA2 . 7388 1 47 . 1 1 11 11 GLY HA3 H 1 3.574 0.020 . 2 . . . . 11 GLY HA3 . 7388 1 48 . 1 1 12 12 VAL H H 1 7.641 0.020 . 1 . . . . 12 VAL H . 7388 1 49 . 1 1 12 12 VAL HA H 1 4.081 0.020 . 1 . . . . 12 VAL HA . 7388 1 50 . 1 1 12 12 VAL HB H 1 1.976 0.020 . 1 . . . . 12 VAL HB . 7388 1 51 . 1 1 12 12 VAL HG21 H 1 0.770 0.020 . 1 . . . . 12 VAL HG21 . 7388 1 52 . 1 1 12 12 VAL HG22 H 1 0.770 0.020 . 1 . . . . 12 VAL HG21 . 7388 1 53 . 1 1 12 12 VAL HG23 H 1 0.770 0.020 . 1 . . . . 12 VAL HG21 . 7388 1 54 . 1 1 13 13 TYR H H 1 8.227 0.020 . 1 . . . . 13 TYR H . 7388 1 55 . 1 1 13 13 TYR HA H 1 4.572 0.020 . 1 . . . . 13 TYR HA . 7388 1 56 . 1 1 13 13 TYR HB2 H 1 3.203 0.020 . 2 . . . . 13 TYR HB2 . 7388 1 57 . 1 1 13 13 TYR HB3 H 1 3.020 0.020 . 2 . . . . 13 TYR HB3 . 7388 1 58 . 1 1 14 14 ILE H H 1 7.956 0.020 . 1 . . . . 14 ILE H . 7388 1 59 . 1 1 14 14 ILE HA H 1 4.149 0.020 . 1 . . . . 14 ILE HA . 7388 1 60 . 1 1 14 14 ILE HB H 1 1.719 0.020 . 1 . . . . 14 ILE HB . 7388 1 61 . 1 1 14 14 ILE HD11 H 1 0.789 0.020 . 1 . . . . 14 ILE HD11 . 7388 1 62 . 1 1 14 14 ILE HD12 H 1 0.789 0.020 . 1 . . . . 14 ILE HD11 . 7388 1 63 . 1 1 14 14 ILE HD13 H 1 0.789 0.020 . 1 . . . . 14 ILE HD11 . 7388 1 64 . 1 1 14 14 ILE HG12 H 1 1.388 0.020 . 2 . . . . 14 ILE HG12 . 7388 1 65 . 1 1 14 14 ILE HG21 H 1 1.081 0.020 . 1 . . . . 14 ILE HG22 . 7388 1 66 . 1 1 14 14 ILE HG22 H 1 1.081 0.020 . 1 . . . . 14 ILE HG22 . 7388 1 67 . 1 1 14 14 ILE HG23 H 1 1.081 0.020 . 1 . . . . 14 ILE HG22 . 7388 1 68 . 1 1 15 15 ARG H H 1 8.196 0.020 . 1 . . . . 15 ARG H . 7388 1 69 . 1 1 15 15 ARG HA H 1 4.345 0.020 . 1 . . . . 15 ARG HA . 7388 1 70 . 1 1 15 15 ARG HB2 H 1 1.798 0.020 . 2 . . . . 15 ARG HB2 . 7388 1 71 . 1 1 15 15 ARG HB3 H 1 1.612 0.020 . 2 . . . . 15 ARG HB3 . 7388 1 72 . 1 1 15 15 ARG HG2 H 1 1.62 0.020 . 2 . . . . 15 ARG HG2 . 7388 1 73 . 1 1 16 16 GLY H H 1 8.285 0.020 . 1 . . . . 16 GLY H . 7388 1 74 . 1 1 16 16 GLY HA2 H 1 3.794 0.020 . 2 . . . . 16 GLY HA2 . 7388 1 75 . 1 1 16 16 GLY HA3 H 1 3.794 0.020 . 2 . . . . 16 GLY HA3 . 7388 1 76 . 1 1 17 17 ARG H H 1 7.889 0.020 . 1 . . . . 17 ARG H . 7388 1 77 . 1 1 17 17 ARG HA H 1 4.149 0.020 . 1 . . . . 17 ARG HA . 7388 1 78 . 1 1 17 17 ARG HB2 H 1 1.765 0.020 . 2 . . . . 17 ARG HB2 . 7388 1 79 . 1 1 17 17 ARG HB3 H 1 1.627 0.020 . 2 . . . . 17 ARG HB3 . 7388 1 stop_ save_