################################### # 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 30778 _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' . . . 30778 1 2 '2D 1H-1H NOESY' . . . 30778 1 3 '2D 1H-15N HSQC' . . . 30778 1 4 '2D 1H-13C HSQC' . . . 30778 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 1 1 ILE HA H 1 3.732 0.009 . 1 . . . . A 1 ILE HA . 30778 1 2 . 1 . 1 1 1 ILE HB H 1 1.891 0.008 . 1 . . . . A 1 ILE HB . 30778 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.391 0.014 . 2 . . . . A 1 ILE HG12 . 30778 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.149 0.004 . 2 . . . . A 1 ILE HG13 . 30778 1 5 . 1 . 1 1 1 ILE HG21 H 1 0.937 0.007 . . . . . . A 1 ILE HG21 . 30778 1 6 . 1 . 1 1 1 ILE HG22 H 1 0.937 0.007 . . . . . . A 1 ILE HG22 . 30778 1 7 . 1 . 1 1 1 ILE HG23 H 1 0.937 0.007 . . . . . . A 1 ILE HG23 . 30778 1 8 . 1 . 1 1 1 ILE HD11 H 1 0.928 0.005 . . . . . . A 1 ILE HD11 . 30778 1 9 . 1 . 1 1 1 ILE HD12 H 1 0.928 0.005 . . . . . . A 1 ILE HD12 . 30778 1 10 . 1 . 1 1 1 ILE HD13 H 1 0.928 0.005 . . . . . . A 1 ILE HD13 . 30778 1 11 . 1 . 1 1 1 ILE CA C 13 61.150 0.000 . 1 . . . . A 1 ILE CA . 30778 1 12 . 1 . 1 1 1 ILE CB C 13 39.641 0.000 . 1 . . . . A 1 ILE CB . 30778 1 13 . 1 . 1 1 1 ILE CG1 C 13 26.582 0.007 . 1 . . . . A 1 ILE CG1 . 30778 1 14 . 1 . 1 1 1 ILE CG2 C 13 16.565 0.000 . 1 . . . . A 1 ILE CG2 . 30778 1 15 . 1 . 1 1 1 ILE CD1 C 13 12.425 0.000 . 1 . . . . A 1 ILE CD1 . 30778 1 16 . 1 . 1 2 2 PHE HA H 1 4.635 0.000 . 1 . . . . A 2 PHE HA . 30778 1 17 . 1 . 1 2 2 PHE HB2 H 1 3.187 0.005 . 2 . . . . A 2 PHE HB2 . 30778 1 18 . 1 . 1 2 2 PHE HB3 H 1 3.117 0.008 . 2 . . . . A 2 PHE HB3 . 30778 1 19 . 1 . 1 2 2 PHE CA C 13 58.660 0.000 . 1 . . . . A 2 PHE CA . 30778 1 20 . 1 . 1 2 2 PHE CB C 13 39.445 0.004 . 1 . . . . A 2 PHE CB . 30778 1 21 . 1 . 1 3 3 GLY H H 1 8.360 0.013 . 1 . . . . A 3 GLY H . 30778 1 22 . 1 . 1 3 3 GLY HA2 H 1 3.962 0.006 . 2 . . . . A 3 GLY HA2 . 30778 1 23 . 1 . 1 3 3 GLY HA3 H 1 3.825 0.012 . 2 . . . . A 3 GLY HA3 . 30778 1 24 . 1 . 1 3 3 GLY CA C 13 46.085 0.012 . 1 . . . . A 3 GLY CA . 30778 1 25 . 1 . 1 3 3 GLY N N 15 108.822 0.000 . 1 . . . . A 3 GLY N . 30778 1 26 . 1 . 1 4 4 THR H H 1 7.737 0.008 . 1 . . . . A 4 THR H . 30778 1 27 . 1 . 1 4 4 THR HA H 1 4.289 0.013 . 1 . . . . A 4 THR HA . 30778 1 28 . 1 . 1 4 4 THR HB H 1 4.281 0.007 . 1 . . . . A 4 THR HB . 30778 1 29 . 1 . 1 4 4 THR HG21 H 1 1.245 0.006 . . . . . . A 4 THR HG21 . 30778 1 30 . 1 . 1 4 4 THR HG22 H 1 1.245 0.006 . . . . . . A 4 THR HG22 . 30778 1 31 . 1 . 1 4 4 THR HG23 H 1 1.245 0.006 . . . . . . A 4 THR HG23 . 30778 1 32 . 1 . 1 4 4 THR CA C 13 63.069 0.000 . 1 . . . . A 4 THR CA . 30778 1 33 . 1 . 1 4 4 THR CB C 13 70.133 0.000 . 1 . . . . A 4 THR CB . 30778 1 34 . 1 . 1 4 4 THR CG2 C 13 21.444 0.000 . 1 . . . . A 4 THR CG2 . 30778 1 35 . 1 . 1 4 4 THR N N 15 113.307 0.000 . 1 . . . . A 4 THR N . 30778 1 36 . 1 . 1 5 5 ILE H H 1 7.875 0.006 . 1 . . . . A 5 ILE H . 30778 1 37 . 1 . 1 5 5 ILE HA H 1 4.068 0.005 . 1 . . . . A 5 ILE HA . 30778 1 38 . 1 . 1 5 5 ILE HB H 1 1.958 0.005 . 1 . . . . A 5 ILE HB . 30778 1 39 . 1 . 1 5 5 ILE HG12 H 1 1.584 0.006 . 2 . . . . A 5 ILE HG12 . 30778 1 40 . 1 . 1 5 5 ILE HG13 H 1 1.293 0.004 . 2 . . . . A 5 ILE HG13 . 30778 1 41 . 1 . 1 5 5 ILE HG21 H 1 0.976 0.005 . . . . . . A 5 ILE HG21 . 30778 1 42 . 1 . 1 5 5 ILE HG22 H 1 0.976 0.005 . . . . . . A 5 ILE HG22 . 30778 1 43 . 1 . 1 5 5 ILE HG23 H 1 0.976 0.005 . . . . . . A 5 ILE HG23 . 30778 1 44 . 1 . 1 5 5 ILE HD11 H 1 0.894 0.005 . . . . . . A 5 ILE HD11 . 30778 1 45 . 1 . 1 5 5 ILE HD12 H 1 0.894 0.005 . . . . . . A 5 ILE HD12 . 30778 1 46 . 1 . 1 5 5 ILE HD13 H 1 0.894 0.005 . . . . . . A 5 ILE HD13 . 30778 1 47 . 1 . 1 5 5 ILE CA C 13 63.403 0.000 . 1 . . . . A 5 ILE CA . 30778 1 48 . 1 . 1 5 5 ILE CB C 13 38.212 0.000 . 1 . . . . A 5 ILE CB . 30778 1 49 . 1 . 1 5 5 ILE CG1 C 13 28.222 0.001 . 1 . . . . A 5 ILE CG1 . 30778 1 50 . 1 . 1 5 5 ILE CG2 C 13 16.952 0.000 . 1 . . . . A 5 ILE CG2 . 30778 1 51 . 1 . 1 5 5 ILE CD1 C 13 12.960 0.000 . 1 . . . . A 5 ILE CD1 . 30778 1 52 . 1 . 1 5 5 ILE N N 15 121.083 0.000 . 1 . . . . A 5 ILE N . 30778 1 53 . 1 . 1 6 6 LEU H H 1 7.732 0.007 . 1 . . . . A 6 LEU H . 30778 1 54 . 1 . 1 6 6 LEU HA H 1 4.108 0.008 . 1 . . . . A 6 LEU HA . 30778 1 55 . 1 . 1 6 6 LEU HB2 H 1 1.661 0.006 . 2 . . . . A 6 LEU HB2 . 30778 1 56 . 1 . 1 6 6 LEU HB3 H 1 1.557 0.006 . 2 . . . . A 6 LEU HB3 . 30778 1 57 . 1 . 1 6 6 LEU HG H 1 1.657 0.002 . 1 . . . . A 6 LEU HG . 30778 1 58 . 1 . 1 6 6 LEU HD11 H 1 0.936 0.010 . . . . . . A 6 LEU HD11 . 30778 1 59 . 1 . 1 6 6 LEU HD12 H 1 0.936 0.010 . . . . . . A 6 LEU HD12 . 30778 1 60 . 1 . 1 6 6 LEU HD13 H 1 0.936 0.010 . . . . . . A 6 LEU HD13 . 30778 1 61 . 1 . 1 6 6 LEU HD21 H 1 0.889 0.006 . . . . . . A 6 LEU HD21 . 30778 1 62 . 1 . 1 6 6 LEU HD22 H 1 0.889 0.006 . . . . . . A 6 LEU HD22 . 30778 1 63 . 1 . 1 6 6 LEU HD23 H 1 0.889 0.006 . . . . . . A 6 LEU HD23 . 30778 1 64 . 1 . 1 6 6 LEU CA C 13 57.858 0.000 . 1 . . . . A 6 LEU CA . 30778 1 65 . 1 . 1 6 6 LEU CB C 13 41.562 0.004 . 1 . . . . A 6 LEU CB . 30778 1 66 . 1 . 1 6 6 LEU CG C 13 27.057 0.000 . 1 . . . . A 6 LEU CG . 30778 1 67 . 1 . 1 6 6 LEU CD1 C 13 24.083 0.000 . 2 . . . . A 6 LEU CD1 . 30778 1 68 . 1 . 1 6 6 LEU CD2 C 13 23.074 0.000 . 2 . . . . A 6 LEU CD2 . 30778 1 69 . 1 . 1 6 6 LEU N N 15 120.238 0.000 . 1 . . . . A 6 LEU N . 30778 1 70 . 1 . 1 7 7 GLY H H 1 7.955 0.006 . 1 . . . . A 7 GLY H . 30778 1 71 . 1 . 1 7 7 GLY HA2 H 1 3.838 0.008 . 2 . . . . A 7 GLY HA2 . 30778 1 72 . 1 . 1 7 7 GLY HA3 H 1 3.749 0.011 . 2 . . . . A 7 GLY HA3 . 30778 1 73 . 1 . 1 7 7 GLY CA C 13 46.844 0.001 . 1 . . . . A 7 GLY CA . 30778 1 74 . 1 . 1 7 7 GLY N N 15 104.800 0.000 . 1 . . . . A 7 GLY N . 30778 1 75 . 1 . 1 8 8 PHE H H 1 7.787 0.005 . 1 . . . . A 8 PHE H . 30778 1 76 . 1 . 1 8 8 PHE HA H 1 4.429 0.007 . 1 . . . . A 8 PHE HA . 30778 1 77 . 1 . 1 8 8 PHE HB2 H 1 3.277 0.005 . 2 . . . . A 8 PHE HB2 . 30778 1 78 . 1 . 1 8 8 PHE HB3 H 1 3.219 0.004 . 2 . . . . A 8 PHE HB3 . 30778 1 79 . 1 . 1 8 8 PHE CA C 13 60.066 0.000 . 1 . . . . A 8 PHE CA . 30778 1 80 . 1 . 1 8 8 PHE CB C 13 38.992 0.008 . 1 . . . . A 8 PHE CB . 30778 1 81 . 1 . 1 8 8 PHE N N 15 121.458 0.000 . 1 . . . . A 8 PHE N . 30778 1 82 . 1 . 1 9 9 LEU H H 1 8.233 0.004 . 1 . . . . A 9 LEU H . 30778 1 83 . 1 . 1 9 9 LEU HA H 1 4.032 0.005 . 1 . . . . A 9 LEU HA . 30778 1 84 . 1 . 1 9 9 LEU HB2 H 1 1.914 0.006 . 2 . . . . A 9 LEU HB2 . 30778 1 85 . 1 . 1 9 9 LEU HB3 H 1 1.512 0.006 . 2 . . . . A 9 LEU HB3 . 30778 1 86 . 1 . 1 9 9 LEU HG H 1 1.915 0.007 . 1 . . . . A 9 LEU HG . 30778 1 87 . 1 . 1 9 9 LEU HD11 H 1 0.909 0.011 . . . . . . A 9 LEU HD11 . 30778 1 88 . 1 . 1 9 9 LEU HD12 H 1 0.909 0.011 . . . . . . A 9 LEU HD12 . 30778 1 89 . 1 . 1 9 9 LEU HD13 H 1 0.909 0.011 . . . . . . A 9 LEU HD13 . 30778 1 90 . 1 . 1 9 9 LEU HD21 H 1 0.902 0.005 . . . . . . A 9 LEU HD21 . 30778 1 91 . 1 . 1 9 9 LEU HD22 H 1 0.902 0.005 . . . . . . A 9 LEU HD22 . 30778 1 92 . 1 . 1 9 9 LEU HD23 H 1 0.902 0.005 . . . . . . A 9 LEU HD23 . 30778 1 93 . 1 . 1 9 9 LEU CA C 13 57.306 0.000 . 1 . . . . A 9 LEU CA . 30778 1 94 . 1 . 1 9 9 LEU CB C 13 41.845 0.006 . 1 . . . . A 9 LEU CB . 30778 1 95 . 1 . 1 9 9 LEU CG C 13 26.713 0.000 . 1 . . . . A 9 LEU CG . 30778 1 96 . 1 . 1 9 9 LEU CD1 C 13 24.996 0.000 . 2 . . . . A 9 LEU CD1 . 30778 1 97 . 1 . 1 9 9 LEU CD2 C 13 21.973 0.000 . 2 . . . . A 9 LEU CD2 . 30778 1 98 . 1 . 1 9 9 LEU N N 15 119.651 0.000 . 1 . . . . A 9 LEU N . 30778 1 99 . 1 . 1 10 10 LYS H H 1 8.176 0.004 . 1 . . . . A 10 LYS H . 30778 1 100 . 1 . 1 10 10 LYS HA H 1 4.117 0.004 . 1 . . . . A 10 LYS HA . 30778 1 101 . 1 . 1 10 10 LYS HB2 H 1 1.910 0.004 . 2 . . . . A 10 LYS HB2 . 30778 1 102 . 1 . 1 10 10 LYS HB3 H 1 1.689 0.007 . 2 . . . . A 10 LYS HB3 . 30778 1 103 . 1 . 1 10 10 LYS HG2 H 1 1.501 0.012 . 2 . . . . A 10 LYS HG2 . 30778 1 104 . 1 . 1 10 10 LYS HG3 H 1 1.501 0.012 . 2 . . . . A 10 LYS HG3 . 30778 1 105 . 1 . 1 10 10 LYS HD2 H 1 1.541 0.016 . 2 . . . . A 10 LYS HD2 . 30778 1 106 . 1 . 1 10 10 LYS HD3 H 1 1.531 0.012 . 2 . . . . A 10 LYS HD3 . 30778 1 107 . 1 . 1 10 10 LYS HE2 H 1 2.975 0.005 . 2 . . . . A 10 LYS HE2 . 30778 1 108 . 1 . 1 10 10 LYS HE3 H 1 2.975 0.005 . 2 . . . . A 10 LYS HE3 . 30778 1 109 . 1 . 1 10 10 LYS CA C 13 57.858 0.000 . 1 . . . . A 10 LYS CA . 30778 1 110 . 1 . 1 10 10 LYS CB C 13 32.324 0.000 . 1 . . . . A 10 LYS CB . 30778 1 111 . 1 . 1 10 10 LYS CG C 13 24.837 0.000 . 1 . . . . A 10 LYS CG . 30778 1 112 . 1 . 1 10 10 LYS CD C 13 24.841 0.000 . 1 . . . . A 10 LYS CD . 30778 1 113 . 1 . 1 10 10 LYS CE C 13 42.071 0.000 . 1 . . . . A 10 LYS CE . 30778 1 114 . 1 . 1 10 10 LYS N N 15 118.059 0.000 . 1 . . . . A 10 LYS N . 30778 1 115 . 1 . 1 11 11 GLY H H 1 7.800 0.006 . 1 . . . . A 11 GLY H . 30778 1 116 . 1 . 1 11 11 GLY HA2 H 1 3.960 0.008 . 2 . . . . A 11 GLY HA2 . 30778 1 117 . 1 . 1 11 11 GLY HA3 H 1 3.901 0.007 . 2 . . . . A 11 GLY HA3 . 30778 1 118 . 1 . 1 11 11 GLY CA C 13 45.688 0.011 . 1 . . . . A 11 GLY CA . 30778 1 119 . 1 . 1 11 11 GLY N N 15 106.463 0.000 . 1 . . . . A 11 GLY N . 30778 1 120 . 1 . 1 12 12 LEU H H 1 7.629 0.004 . 1 . . . . A 12 LEU H . 30778 1 121 . 1 . 1 12 12 LEU HA H 1 4.222 0.005 . 1 . . . . A 12 LEU HA . 30778 1 122 . 1 . 1 12 12 LEU HB2 H 1 1.708 0.007 . 2 . . . . A 12 LEU HB2 . 30778 1 123 . 1 . 1 12 12 LEU HB3 H 1 1.545 0.006 . 2 . . . . A 12 LEU HB3 . 30778 1 124 . 1 . 1 12 12 LEU HG H 1 1.622 0.006 . 1 . . . . A 12 LEU HG . 30778 1 125 . 1 . 1 12 12 LEU HD11 H 1 0.843 0.007 . . . . . . A 12 LEU HD11 . 30778 1 126 . 1 . 1 12 12 LEU HD12 H 1 0.843 0.007 . . . . . . A 12 LEU HD12 . 30778 1 127 . 1 . 1 12 12 LEU HD13 H 1 0.843 0.007 . . . . . . A 12 LEU HD13 . 30778 1 128 . 1 . 1 12 12 LEU HD21 H 1 0.783 0.006 . . . . . . A 12 LEU HD21 . 30778 1 129 . 1 . 1 12 12 LEU HD22 H 1 0.783 0.006 . . . . . . A 12 LEU HD22 . 30778 1 130 . 1 . 1 12 12 LEU HD23 H 1 0.783 0.006 . . . . . . A 12 LEU HD23 . 30778 1 131 . 1 . 1 12 12 LEU CA C 13 55.405 0.000 . 1 . . . . A 12 LEU CA . 30778 1 132 . 1 . 1 12 12 LEU CB C 13 42.445 0.000 . 1 . . . . A 12 LEU CB . 30778 1 133 . 1 . 1 12 12 LEU CG C 13 26.562 0.000 . 1 . . . . A 12 LEU CG . 30778 1 134 . 1 . 1 12 12 LEU CD1 C 13 24.842 0.000 . 2 . . . . A 12 LEU CD1 . 30778 1 135 . 1 . 1 12 12 LEU CD2 C 13 22.437 0.000 . 2 . . . . A 12 LEU CD2 . 30778 1 136 . 1 . 1 12 12 LEU N N 15 121.109 0.000 . 1 . . . . A 12 LEU N . 30778 1 stop_ save_