################################### # 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 36069 _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 $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' 1 $sample_1 isotropic 36069 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36069 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.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 1 1 GLY HA2 H 1 4.100 0.008 . 2 . . . . A 1 GLY HA2 . 36069 1 2 . 1 1 1 1 GLY HA3 H 1 4.100 0.008 . 2 . . . . A 1 GLY HA3 . 36069 1 3 . 1 1 2 2 ILE HA H 1 3.920 0.035 . 1 . . . . A 2 ILE HA . 36069 1 4 . 1 1 2 2 ILE HB H 1 1.825 0.002 . 1 . . . . A 2 ILE HB . 36069 1 5 . 1 1 2 2 ILE HG12 H 1 1.370 0.008 . 2 . . . . A 2 ILE HG12 . 36069 1 6 . 1 1 2 2 ILE HG13 H 1 1.370 0.008 . 2 . . . . A 2 ILE HG13 . 36069 1 7 . 1 1 2 2 ILE HD11 H 1 0.872 0.035 . 1 . . . . A 2 ILE HD11 . 36069 1 8 . 1 1 2 2 ILE HD12 H 1 0.872 0.035 . 1 . . . . A 2 ILE HD12 . 36069 1 9 . 1 1 2 2 ILE HD13 H 1 0.872 0.035 . 1 . . . . A 2 ILE HD13 . 36069 1 10 . 1 1 3 3 PHE HA H 1 4.400 0.004 . 1 . . . . A 3 PHE HA . 36069 1 11 . 1 1 3 3 PHE HB2 H 1 3.116 0.001 . 2 . . . . A 3 PHE HB2 . 36069 1 12 . 1 1 3 3 PHE HB3 H 1 3.116 0.001 . 2 . . . . A 3 PHE HB3 . 36069 1 13 . 1 1 3 3 PHE HD1 H 1 7.286 0.041 . 3 . . . . A 3 PHE HD1 . 36069 1 14 . 1 1 3 3 PHE HD2 H 1 7.286 0.041 . 3 . . . . A 3 PHE HD2 . 36069 1 15 . 1 1 3 3 PHE HE1 H 1 7.392 0.007 . 3 . . . . A 3 PHE HE1 . 36069 1 16 . 1 1 3 3 PHE HE2 H 1 7.392 0.007 . 3 . . . . A 3 PHE HE2 . 36069 1 17 . 1 1 4 4 SER HA H 1 4.200 0.003 . 1 . . . . A 4 SER HA . 36069 1 18 . 1 1 4 4 SER HB2 H 1 3.815 0.019 . 2 . . . . A 4 SER HB2 . 36069 1 19 . 1 1 4 4 SER HB3 H 1 3.815 0.019 . 2 . . . . A 4 SER HB3 . 36069 1 20 . 1 1 5 5 LYS HA H 1 4.100 0.007 . 1 . . . . A 5 LYS HA . 36069 1 21 . 1 1 5 5 LYS HB2 H 1 1.760 0.003 . 2 . . . . A 5 LYS HB2 . 36069 1 22 . 1 1 5 5 LYS HB3 H 1 1.760 0.003 . 2 . . . . A 5 LYS HB3 . 36069 1 23 . 1 1 5 5 LYS HG2 H 1 1.370 0.003 . 2 . . . . A 5 LYS HG2 . 36069 1 24 . 1 1 5 5 LYS HG3 H 1 1.370 0.003 . 2 . . . . A 5 LYS HG3 . 36069 1 25 . 1 1 5 5 LYS HD2 H 1 1.660 0.001 . 2 . . . . A 5 LYS HD2 . 36069 1 26 . 1 1 5 5 LYS HD3 H 1 1.660 0.001 . 2 . . . . A 5 LYS HD3 . 36069 1 27 . 1 1 6 6 LEU HA H 1 3.970 0.010 . 1 . . . . A 6 LEU HA . 36069 1 28 . 1 1 6 6 LEU HB2 H 1 1.604 0.010 . 2 . . . . A 6 LEU HB2 . 36069 1 29 . 1 1 6 6 LEU HB3 H 1 1.604 0.010 . 2 . . . . A 6 LEU HB3 . 36069 1 30 . 1 1 6 6 LEU HD11 H 1 0.925 0.008 . 2 . . . . A 6 LEU HD11 . 36069 1 31 . 1 1 6 6 LEU HD12 H 1 0.925 0.008 . 2 . . . . A 6 LEU HD12 . 36069 1 32 . 1 1 6 6 LEU HD13 H 1 0.925 0.008 . 2 . . . . A 6 LEU HD13 . 36069 1 33 . 1 1 6 6 LEU HD21 H 1 0.925 0.008 . 2 . . . . A 6 LEU HD21 . 36069 1 34 . 1 1 6 6 LEU HD22 H 1 0.925 0.008 . 2 . . . . A 6 LEU HD22 . 36069 1 35 . 1 1 6 6 LEU HD23 H 1 0.925 0.008 . 2 . . . . A 6 LEU HD23 . 36069 1 36 . 1 1 7 7 ALA HA H 1 4.150 0.012 . 1 . . . . A 7 ALA HA . 36069 1 37 . 1 1 7 7 ALA HB1 H 1 1.2870 0.004 . 1 . . . . A 7 ALA HB1 . 36069 1 38 . 1 1 7 7 ALA HB2 H 1 1.2870 0.004 . 1 . . . . A 7 ALA HB2 . 36069 1 39 . 1 1 7 7 ALA HB3 H 1 1.2870 0.004 . 1 . . . . A 7 ALA HB3 . 36069 1 40 . 1 1 8 8 GLY HA2 H 1 3.750 0.018 . 2 . . . . A 8 GLY HA2 . 36069 1 41 . 1 1 8 8 GLY HA3 H 1 3.750 0.018 . 2 . . . . A 8 GLY HA3 . 36069 1 42 . 1 1 9 9 LYS HA H 1 3.950 0.004 . 1 . . . . A 9 LYS HA . 36069 1 43 . 1 1 9 9 LYS HB2 H 1 1.773 0.001 . 2 . . . . A 9 LYS HB2 . 36069 1 44 . 1 1 9 9 LYS HB3 H 1 1.773 0.001 . 2 . . . . A 9 LYS HB3 . 36069 1 45 . 1 1 9 9 LYS HG2 H 1 1.423 0.003 . 2 . . . . A 9 LYS HG2 . 36069 1 46 . 1 1 9 9 LYS HG3 H 1 1.423 0.003 . 2 . . . . A 9 LYS HG3 . 36069 1 47 . 1 1 9 9 LYS HD2 H 1 1.620 0.004 . 2 . . . . A 9 LYS HD2 . 36069 1 48 . 1 1 9 9 LYS HD3 H 1 1.620 0.004 . 2 . . . . A 9 LYS HD3 . 36069 1 49 . 1 1 10 10 LYS HA H 1 4.020 0.002 . 1 . . . . A 10 LYS HA . 36069 1 50 . 1 1 10 10 LYS HB2 H 1 1.804 0.001 . 2 . . . . A 10 LYS HB2 . 36069 1 51 . 1 1 10 10 LYS HB3 H 1 1.804 0.001 . 2 . . . . A 10 LYS HB3 . 36069 1 52 . 1 1 10 10 LYS HG2 H 1 1.424 0.002 . 2 . . . . A 10 LYS HG2 . 36069 1 53 . 1 1 10 10 LYS HG3 H 1 1.424 0.002 . 2 . . . . A 10 LYS HG3 . 36069 1 54 . 1 1 10 10 LYS HD2 H 1 1.652 0.008 . 2 . . . . A 10 LYS HD2 . 36069 1 55 . 1 1 10 10 LYS HD3 H 1 1.652 0.008 . 2 . . . . A 10 LYS HD3 . 36069 1 56 . 1 1 11 11 ILE HA H 1 4.200 0.008 . 1 . . . . A 11 ILE HA . 36069 1 57 . 1 1 11 11 ILE HB H 1 1.824 0.004 . 1 . . . . A 11 ILE HB . 36069 1 58 . 1 1 11 11 ILE HG12 H 1 1.415 0.004 . 2 . . . . A 11 ILE HG12 . 36069 1 59 . 1 1 11 11 ILE HG13 H 1 1.415 0.004 . 2 . . . . A 11 ILE HG13 . 36069 1 60 . 1 1 11 11 ILE HD11 H 1 0.842 0.005 . 1 . . . . A 11 ILE HD11 . 36069 1 61 . 1 1 11 11 ILE HD12 H 1 0.842 0.005 . 1 . . . . A 11 ILE HD12 . 36069 1 62 . 1 1 11 11 ILE HD13 H 1 0.842 0.005 . 1 . . . . A 11 ILE HD13 . 36069 1 63 . 1 1 12 12 LYS HA H 1 3.920 0.002 . 1 . . . . A 12 LYS HA . 36069 1 64 . 1 1 12 12 LYS HB2 H 1 1.760 0.004 . 2 . . . . A 12 LYS HB2 . 36069 1 65 . 1 1 12 12 LYS HB3 H 1 1.760 0.004 . 2 . . . . A 12 LYS HB3 . 36069 1 66 . 1 1 12 12 LYS HG2 H 1 1.450 0.001 . 2 . . . . A 12 LYS HG2 . 36069 1 67 . 1 1 12 12 LYS HG3 H 1 1.450 0.001 . 2 . . . . A 12 LYS HG3 . 36069 1 68 . 1 1 12 12 LYS HD2 H 1 1.620 0.004 . 2 . . . . A 12 LYS HD2 . 36069 1 69 . 1 1 12 12 LYS HD3 H 1 1.620 0.004 . 2 . . . . A 12 LYS HD3 . 36069 1 70 . 1 1 13 13 ASN HA H 1 4.450 0.003 . 1 . . . . A 13 ASN HA . 36069 1 71 . 1 1 13 13 ASN HB2 H 1 2.784 0.001 . 2 . . . . A 13 ASN HB2 . 36069 1 72 . 1 1 13 13 ASN HB3 H 1 2.784 0.001 . 2 . . . . A 13 ASN HB3 . 36069 1 73 . 1 1 14 14 LEU HA H 1 3.960 0.003 . 1 . . . . A 14 LEU HA . 36069 1 74 . 1 1 14 14 LEU HB2 H 1 1.606 0.002 . 2 . . . . A 14 LEU HB2 . 36069 1 75 . 1 1 14 14 LEU HB3 H 1 1.606 0.002 . 2 . . . . A 14 LEU HB3 . 36069 1 76 . 1 1 14 14 LEU HD11 H 1 0.905 0.003 . 1 . . . . A 14 LEU HD11 . 36069 1 77 . 1 1 14 14 LEU HD12 H 1 0.905 0.003 . 1 . . . . A 14 LEU HD12 . 36069 1 78 . 1 1 14 14 LEU HD13 H 1 0.905 0.003 . 1 . . . . A 14 LEU HD13 . 36069 1 79 . 1 1 14 14 LEU HD21 H 1 0.905 0.003 . 1 . . . . A 14 LEU HD21 . 36069 1 80 . 1 1 14 14 LEU HD22 H 1 0.905 0.003 . 1 . . . . A 14 LEU HD22 . 36069 1 81 . 1 1 14 14 LEU HD23 H 1 0.905 0.003 . 1 . . . . A 14 LEU HD23 . 36069 1 82 . 1 1 15 15 LEU HA H 1 3.780 0.002 . 1 . . . . A 15 LEU HA . 36069 1 83 . 1 1 15 15 LEU HB2 H 1 1.572 0.003 . 2 . . . . A 15 LEU HB2 . 36069 1 84 . 1 1 15 15 LEU HB3 H 1 1.572 0.003 . 2 . . . . A 15 LEU HB3 . 36069 1 85 . 1 1 15 15 LEU HD11 H 1 0.916 0.001 . 2 . . . . A 15 LEU HD11 . 36069 1 86 . 1 1 15 15 LEU HD12 H 1 0.916 0.001 . 2 . . . . A 15 LEU HD12 . 36069 1 87 . 1 1 15 15 LEU HD13 H 1 0.916 0.001 . 2 . . . . A 15 LEU HD13 . 36069 1 88 . 1 1 15 15 LEU HD21 H 1 0.916 0.001 . 2 . . . . A 15 LEU HD21 . 36069 1 89 . 1 1 15 15 LEU HD22 H 1 0.916 0.001 . 2 . . . . A 15 LEU HD22 . 36069 1 90 . 1 1 15 15 LEU HD23 H 1 0.916 0.001 . 2 . . . . A 15 LEU HD23 . 36069 1 91 . 1 1 16 16 ILE HA H 1 4.150 0.002 . 1 . . . . A 16 ILE HA . 36069 1 92 . 1 1 16 16 ILE HB H 1 1.758 0.002 . 1 . . . . A 16 ILE HB . 36069 1 93 . 1 1 16 16 ILE HG12 H 1 1.440 0.002 . 2 . . . . A 16 ILE HG12 . 36069 1 94 . 1 1 16 16 ILE HG13 H 1 1.440 0.002 . 2 . . . . A 16 ILE HG13 . 36069 1 95 . 1 1 16 16 ILE HD11 H 1 0.851 0.002 . 1 . . . . A 16 ILE HD11 . 36069 1 96 . 1 1 16 16 ILE HD12 H 1 0.851 0.002 . 1 . . . . A 16 ILE HD12 . 36069 1 97 . 1 1 16 16 ILE HD13 H 1 0.851 0.002 . 1 . . . . A 16 ILE HD13 . 36069 1 98 . 1 1 17 17 SER HA H 1 4.250 0.002 . 1 . . . . A 17 SER HA . 36069 1 99 . 1 1 17 17 SER HB2 H 1 3.820 0.002 . 2 . . . . A 17 SER HB2 . 36069 1 100 . 1 1 17 17 SER HB3 H 1 3.820 0.002 . 2 . . . . A 17 SER HB3 . 36069 1 101 . 1 1 18 18 GLY HA2 H 1 3.760 0.002 . 2 . . . . A 18 GLY HA2 . 36069 1 102 . 1 1 18 18 GLY HA3 H 1 3.760 0.002 . 2 . . . . A 18 GLY HA3 . 36069 1 103 . 1 1 19 19 LEU HA H 1 4.110 0.002 . 1 . . . . A 19 LEU HA . 36069 1 104 . 1 1 19 19 LEU HB2 H 1 1.521 0.001 . 2 . . . . A 19 LEU HB2 . 36069 1 105 . 1 1 19 19 LEU HB3 H 1 1.521 0.001 . 2 . . . . A 19 LEU HB3 . 36069 1 106 . 1 1 19 19 LEU HD11 H 1 0.950 0.002 . 2 . . . . A 19 LEU HD11 . 36069 1 107 . 1 1 19 19 LEU HD12 H 1 0.950 0.002 . 2 . . . . A 19 LEU HD12 . 36069 1 108 . 1 1 19 19 LEU HD13 H 1 0.950 0.002 . 2 . . . . A 19 LEU HD13 . 36069 1 109 . 1 1 19 19 LEU HD21 H 1 0.950 0.002 . 2 . . . . A 19 LEU HD21 . 36069 1 110 . 1 1 19 19 LEU HD22 H 1 0.950 0.002 . 2 . . . . A 19 LEU HD22 . 36069 1 111 . 1 1 19 19 LEU HD23 H 1 0.950 0.002 . 2 . . . . A 19 LEU HD23 . 36069 1 112 . 1 1 20 20 LYS HA H 1 4.210 0.002 . 1 . . . . A 20 LYS HA . 36069 1 113 . 1 1 20 20 LYS HB2 H 1 1.814 0.002 . 2 . . . . A 20 LYS HB2 . 36069 1 114 . 1 1 20 20 LYS HB3 H 1 1.814 0.002 . 2 . . . . A 20 LYS HB3 . 36069 1 115 . 1 1 20 20 LYS HG2 H 1 1.384 0.001 . 2 . . . . A 20 LYS HG2 . 36069 1 116 . 1 1 20 20 LYS HG3 H 1 1.384 0.001 . 2 . . . . A 20 LYS HG3 . 36069 1 117 . 1 1 20 20 LYS HD2 H 1 1.621 0.003 . 2 . . . . A 20 LYS HD2 . 36069 1 118 . 1 1 20 20 LYS HD3 H 1 1.621 0.003 . 2 . . . . A 20 LYS HD3 . 36069 1 119 . 1 1 21 21 GLY HA2 H 1 3.790 0.002 . 2 . . . . A 21 GLY HA2 . 36069 1 120 . 1 1 21 21 GLY HA3 H 1 3.790 0.002 . 2 . . . . A 21 GLY HA3 . 36069 1 stop_ save_