################################### # 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 34274 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H TOCSY' . . . 34274 1 2 '2D 1H-1H NOESY' . . . 34274 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 LEU H H 1 7.852 0.020 . . . . . . A 2 LEU H . 34274 1 2 . 1 . 1 2 2 LEU HA H 1 4.252 0.020 . . . . . . A 2 LEU HA . 34274 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.764 0.020 . . . . . . A 2 LEU HB2 . 34274 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.764 0.020 . . . . . . A 2 LEU HB3 . 34274 1 5 . 1 . 1 2 2 LEU HG H 1 1.601 0.020 . . . . . . A 2 LEU HG . 34274 1 6 . 1 . 1 2 2 LEU HD11 H 1 0.877 0.020 . . . . . . A 2 LEU HD11 . 34274 1 7 . 1 . 1 2 2 LEU HD12 H 1 0.877 0.020 . . . . . . A 2 LEU HD12 . 34274 1 8 . 1 . 1 2 2 LEU HD13 H 1 0.877 0.020 . . . . . . A 2 LEU HD13 . 34274 1 9 . 1 . 1 2 2 LEU HD21 H 1 0.877 0.020 . . . . . . A 2 LEU HD21 . 34274 1 10 . 1 . 1 2 2 LEU HD22 H 1 0.877 0.020 . . . . . . A 2 LEU HD22 . 34274 1 11 . 1 . 1 2 2 LEU HD23 H 1 0.877 0.020 . . . . . . A 2 LEU HD23 . 34274 1 12 . 1 . 1 3 3 PRO HA H 1 4.307 0.020 . . . . . . A 3 PRO HA . 34274 1 13 . 1 . 1 3 3 PRO HB2 H 1 2.294 0.020 . . . . . . A 3 PRO HB2 . 34274 1 14 . 1 . 1 3 3 PRO HB3 H 1 2.136 0.020 . . . . . . A 3 PRO HB3 . 34274 1 15 . 1 . 1 3 3 PRO HG2 H 1 2.029 0.020 . . . . . . A 3 PRO HG2 . 34274 1 16 . 1 . 1 3 3 PRO HG3 H 1 2.029 0.020 . . . . . . A 3 PRO HG3 . 34274 1 17 . 1 . 1 3 3 PRO HD2 H 1 3.783 0.020 . . . . . . A 3 PRO HD2 . 34274 1 18 . 1 . 1 3 3 PRO HD3 H 1 3.947 0.020 . . . . . . A 3 PRO HD3 . 34274 1 19 . 1 . 1 4 4 ILE H H 1 8.042 0.020 . . . . . . A 4 ILE H . 34274 1 20 . 1 . 1 4 4 ILE HA H 1 4.013 0.020 . . . . . . A 4 ILE HA . 34274 1 21 . 1 . 1 4 4 ILE HB H 1 2.088 0.020 . . . . . . A 4 ILE HB . 34274 1 22 . 1 . 1 4 4 ILE HG12 H 1 1.576 0.020 . . . . . . A 4 ILE HG12 . 34274 1 23 . 1 . 1 4 4 ILE HG13 H 1 1.576 0.020 . . . . . . A 4 ILE HG13 . 34274 1 24 . 1 . 1 4 4 ILE HG21 H 1 1.242 0.020 . . . . . . A 4 ILE HG21 . 34274 1 25 . 1 . 1 4 4 ILE HG22 H 1 1.242 0.020 . . . . . . A 4 ILE HG22 . 34274 1 26 . 1 . 1 4 4 ILE HG23 H 1 1.242 0.020 . . . . . . A 4 ILE HG23 . 34274 1 27 . 1 . 1 5 5 VAL H H 1 7.554 0.020 . . . . . . A 5 VAL H . 34274 1 28 . 1 . 1 5 5 VAL HA H 1 3.677 0.020 . . . . . . A 5 VAL HA . 34274 1 29 . 1 . 1 5 5 VAL HB H 1 2.170 0.020 . . . . . . A 5 VAL HB . 34274 1 30 . 1 . 1 5 5 VAL HG11 H 1 0.995 0.020 . . . . . . A 5 VAL HG11 . 34274 1 31 . 1 . 1 5 5 VAL HG12 H 1 0.995 0.020 . . . . . . A 5 VAL HG12 . 34274 1 32 . 1 . 1 5 5 VAL HG13 H 1 0.995 0.020 . . . . . . A 5 VAL HG13 . 34274 1 33 . 1 . 1 5 5 VAL HG21 H 1 0.995 0.020 . . . . . . A 5 VAL HG21 . 34274 1 34 . 1 . 1 5 5 VAL HG22 H 1 0.995 0.020 . . . . . . A 5 VAL HG22 . 34274 1 35 . 1 . 1 5 5 VAL HG23 H 1 0.995 0.020 . . . . . . A 5 VAL HG23 . 34274 1 36 . 1 . 1 6 6 GLY H H 1 8.175 0.020 . . . . . . A 6 GLY H . 34274 1 37 . 1 . 1 6 6 GLY HA2 H 1 3.921 0.020 . . . . . . A 6 GLY HA2 . 34274 1 38 . 1 . 1 6 6 GLY HA3 H 1 3.921 0.020 . . . . . . A 6 GLY HA3 . 34274 1 39 . 1 . 1 7 7 ASN H H 1 8.142 0.020 . . . . . . A 7 ASN H . 34274 1 40 . 1 . 1 7 7 ASN HA H 1 4.440 0.020 . . . . . . A 7 ASN HA . 34274 1 41 . 1 . 1 7 7 ASN HB2 H 1 2.843 0.020 . . . . . . A 7 ASN HB2 . 34274 1 42 . 1 . 1 7 7 ASN HB3 H 1 2.843 0.020 . . . . . . A 7 ASN HB3 . 34274 1 43 . 1 . 1 7 7 ASN HD21 H 1 7.588 0.020 . . . . . . A 7 ASN HD21 . 34274 1 44 . 1 . 1 7 7 ASN HD22 H 1 7.588 0.020 . . . . . . A 7 ASN HD22 . 34274 1 45 . 1 . 1 8 8 LEU H H 1 7.958 0.020 . . . . . . A 8 LEU H . 34274 1 46 . 1 . 1 8 8 LEU HA H 1 4.147 0.020 . . . . . . A 8 LEU HA . 34274 1 47 . 1 . 1 8 8 LEU HB2 H 1 1.876 0.020 . . . . . . A 8 LEU HB2 . 34274 1 48 . 1 . 1 8 8 LEU HB3 H 1 1.876 0.020 . . . . . . A 8 LEU HB3 . 34274 1 49 . 1 . 1 8 8 LEU HG H 1 1.740 0.020 . . . . . . A 8 LEU HG . 34274 1 50 . 1 . 1 8 8 LEU HD11 H 1 0.939 0.020 . . . . . . A 8 LEU HD11 . 34274 1 51 . 1 . 1 8 8 LEU HD12 H 1 0.939 0.020 . . . . . . A 8 LEU HD12 . 34274 1 52 . 1 . 1 8 8 LEU HD13 H 1 0.939 0.020 . . . . . . A 8 LEU HD13 . 34274 1 53 . 1 . 1 8 8 LEU HD21 H 1 0.939 0.020 . . . . . . A 8 LEU HD21 . 34274 1 54 . 1 . 1 8 8 LEU HD22 H 1 0.939 0.020 . . . . . . A 8 LEU HD22 . 34274 1 55 . 1 . 1 8 8 LEU HD23 H 1 0.939 0.020 . . . . . . A 8 LEU HD23 . 34274 1 56 . 1 . 1 9 9 LEU H H 1 8.370 0.020 . . . . . . A 9 LEU H . 34274 1 57 . 1 . 1 9 9 LEU HA H 1 4.568 0.020 . . . . . . A 9 LEU HA . 34274 1 58 . 1 . 1 9 9 LEU HB2 H 1 1.708 0.020 . . . . . . A 9 LEU HB2 . 34274 1 59 . 1 . 1 9 9 LEU HB3 H 1 1.815 0.020 . . . . . . A 9 LEU HB3 . 34274 1 60 . 1 . 1 10 10 LYS H H 1 8.293 0.020 . . . . . . A 10 LYS H . 34274 1 61 . 1 . 1 10 10 LYS HA H 1 3.998 0.020 . . . . . . A 10 LYS HA . 34274 1 62 . 1 . 1 10 10 LYS HB2 H 1 1.865 0.020 . . . . . . A 10 LYS HB2 . 34274 1 63 . 1 . 1 10 10 LYS HB3 H 1 1.865 0.020 . . . . . . A 10 LYS HB3 . 34274 1 64 . 1 . 1 10 10 LYS HG2 H 1 1.463 0.020 . . . . . . A 10 LYS HG2 . 34274 1 65 . 1 . 1 10 10 LYS HG3 H 1 1.463 0.020 . . . . . . A 10 LYS HG3 . 34274 1 66 . 1 . 1 10 10 LYS HD2 H 1 1.663 0.020 . . . . . . A 10 LYS HD2 . 34274 1 67 . 1 . 1 10 10 LYS HD3 H 1 1.663 0.020 . . . . . . A 10 LYS HD3 . 34274 1 68 . 1 . 1 10 10 LYS HE2 H 1 2.927 0.020 . . . . . . A 10 LYS HE2 . 34274 1 69 . 1 . 1 10 10 LYS HE3 H 1 2.927 0.020 . . . . . . A 10 LYS HE3 . 34274 1 70 . 1 . 1 10 10 LYS HZ1 H 1 7.425 0.020 . . . . . . A 10 LYS HZ1 . 34274 1 71 . 1 . 1 10 10 LYS HZ2 H 1 7.425 0.020 . . . . . . A 10 LYS HZ2 . 34274 1 72 . 1 . 1 10 10 LYS HZ3 H 1 7.425 0.020 . . . . . . A 10 LYS HZ3 . 34274 1 73 . 1 . 1 11 11 SER H H 1 7.815 0.020 . . . . . . A 11 SER H . 34274 1 74 . 1 . 1 11 11 SER HA H 1 4.243 0.020 . . . . . . A 11 SER HA . 34274 1 75 . 1 . 1 11 11 SER HB2 H 1 4.021 0.020 . . . . . . A 11 SER HB2 . 34274 1 76 . 1 . 1 11 11 SER HB3 H 1 4.021 0.020 . . . . . . A 11 SER HB3 . 34274 1 77 . 1 . 1 12 12 LEU H H 1 7.906 0.020 . . . . . . A 12 LEU H . 34274 1 78 . 1 . 1 12 12 LEU HA H 1 4.227 0.020 . . . . . . A 12 LEU HA . 34274 1 79 . 1 . 1 12 12 LEU HB2 H 1 1.817 0.020 . . . . . . A 12 LEU HB2 . 34274 1 80 . 1 . 1 12 12 LEU HB3 H 1 1.817 0.020 . . . . . . A 12 LEU HB3 . 34274 1 81 . 1 . 1 12 12 LEU HG H 1 1.577 0.020 . . . . . . A 12 LEU HG . 34274 1 82 . 1 . 1 12 12 LEU HD11 H 1 0.886 0.020 . . . . . . A 12 LEU HD11 . 34274 1 83 . 1 . 1 12 12 LEU HD12 H 1 0.886 0.020 . . . . . . A 12 LEU HD12 . 34274 1 84 . 1 . 1 12 12 LEU HD13 H 1 0.886 0.020 . . . . . . A 12 LEU HD13 . 34274 1 85 . 1 . 1 12 12 LEU HD21 H 1 0.886 0.020 . . . . . . A 12 LEU HD21 . 34274 1 86 . 1 . 1 12 12 LEU HD22 H 1 0.886 0.020 . . . . . . A 12 LEU HD22 . 34274 1 87 . 1 . 1 12 12 LEU HD23 H 1 0.886 0.020 . . . . . . A 12 LEU HD23 . 34274 1 88 . 1 . 1 13 13 LEU H H 1 7.685 0.020 . . . . . . A 13 LEU H . 34274 1 89 . 1 . 1 13 13 LEU HA H 1 4.327 0.020 . . . . . . A 13 LEU HA . 34274 1 90 . 1 . 1 13 13 LEU HB2 H 1 1.810 0.020 . . . . . . A 13 LEU HB2 . 34274 1 91 . 1 . 1 13 13 LEU HB3 H 1 1.810 0.020 . . . . . . A 13 LEU HB3 . 34274 1 stop_ save_