################################### # 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 26055 _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 TOCSY' . . . 26055 1 2 '2D 1H-15N HSQC' . . . 26055 1 3 '2D 1H-13C HSQC' . . . 26055 1 4 '2D 1H-1H NOESY' . . . 26055 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 H H 1 8.688 0.003 . . . . . A 2 GLY H . 26055 1 2 . 1 1 2 2 GLY HA3 H 1 3.696 0.006 . . . . . A 2 GLY HA3 . 26055 1 3 . 1 1 2 2 GLY CA C 13 48.279 0.000 . . . . . A 2 GLY CA . 26055 1 4 . 1 1 3 3 LEU H H 1 8.198 0.002 . . . . . A 3 LEU H . 26055 1 5 . 1 1 3 3 LEU HA H 1 4.227 0.002 . . . . . A 3 LEU HA . 26055 1 6 . 1 1 3 3 LEU HB2 H 1 1.849 0.003 . . . . . A 3 LEU HB2 . 26055 1 7 . 1 1 3 3 LEU HB3 H 1 1.856 0.005 . . . . . A 3 LEU HB3 . 26055 1 8 . 1 1 3 3 LEU HD11 H 1 1.007 0.003 . . . . . A 3 LEU HD11 . 26055 1 9 . 1 1 3 3 LEU HD12 H 1 1.007 0.003 . . . . . A 3 LEU HD12 . 26055 1 10 . 1 1 3 3 LEU HD13 H 1 1.007 0.003 . . . . . A 3 LEU HD13 . 26055 1 11 . 1 1 3 3 LEU HD21 H 1 0.944 0.002 . . . . . A 3 LEU HD21 . 26055 1 12 . 1 1 3 3 LEU HD22 H 1 0.944 0.002 . . . . . A 3 LEU HD22 . 26055 1 13 . 1 1 3 3 LEU HD23 H 1 0.944 0.002 . . . . . A 3 LEU HD23 . 26055 1 14 . 1 1 3 3 LEU CA C 13 57.806 0.000 . . . . . A 3 LEU CA . 26055 1 15 . 1 1 3 3 LEU CB C 13 41.755 0.000 . . . . . A 3 LEU CB . 26055 1 16 . 1 1 3 3 LEU CD1 C 13 24.744 0.000 . . . . . A 3 LEU CD1 . 26055 1 17 . 1 1 3 3 LEU CD2 C 13 24.983 0.000 . . . . . A 3 LEU CD2 . 26055 1 18 . 1 1 4 4 ARG H H 1 8.153 0.003 . . . . . A 4 ARG H . 26055 1 19 . 1 1 4 4 ARG HA H 1 4.025 0.004 . . . . . A 4 ARG HA . 26055 1 20 . 1 1 4 4 ARG HB2 H 1 1.870 0.006 . . . . . A 4 ARG HB2 . 26055 1 21 . 1 1 4 4 ARG HB3 H 1 2.008 0.004 . . . . . A 4 ARG HB3 . 26055 1 22 . 1 1 4 4 ARG HG2 H 1 1.689 0.007 . . . . . A 4 ARG HG2 . 26055 1 23 . 1 1 4 4 ARG HG3 H 1 1.689 0.007 . . . . . A 4 ARG HG3 . 26055 1 24 . 1 1 4 4 ARG HD2 H 1 3.271 0.005 . . . . . A 4 ARG HD2 . 26055 1 25 . 1 1 4 4 ARG HD3 H 1 3.275 0.002 . . . . . A 4 ARG HD3 . 26055 1 26 . 1 1 4 4 ARG HE H 1 7.176 0.002 . . . . . A 4 ARG HE . 26055 1 27 . 1 1 4 4 ARG CA C 13 58.563 0.000 . . . . . A 4 ARG CA . 26055 1 28 . 1 1 4 4 ARG CG C 13 27.366 0.000 . . . . . A 4 ARG CG . 26055 1 29 . 1 1 4 4 ARG CD C 13 43.149 0.000 . . . . . A 4 ARG CD . 26055 1 30 . 1 1 4 4 ARG N N 15 119.462 0.000 . . . . . A 4 ARG N . 26055 1 31 . 1 1 5 5 SER H H 1 7.869 0.002 . . . . . A 5 SER H . 26055 1 32 . 1 1 5 5 SER HA H 1 4.237 0.004 . . . . . A 5 SER HA . 26055 1 33 . 1 1 5 5 SER HB2 H 1 3.986 0.008 . . . . . A 5 SER HB2 . 26055 1 34 . 1 1 5 5 SER HB3 H 1 3.979 0.000 . . . . . A 5 SER HB3 . 26055 1 35 . 1 1 5 5 SER CA C 13 61.456 0.000 . . . . . A 5 SER CA . 26055 1 36 . 1 1 5 5 SER N N 15 113.592 0.000 . . . . . A 5 SER N . 26055 1 37 . 1 1 6 6 LEU H H 1 8.182 0.004 . . . . . A 6 LEU H . 26055 1 38 . 1 1 6 6 LEU HA H 1 3.970 0.007 . . . . . A 6 LEU HA . 26055 1 39 . 1 1 6 6 LEU HB2 H 1 1.657 0.003 . . . . . A 6 LEU HB2 . 26055 1 40 . 1 1 6 6 LEU HB3 H 1 1.657 0.003 . . . . . A 6 LEU HB3 . 26055 1 41 . 1 1 6 6 LEU CA C 13 59.577 0.000 . . . . . A 6 LEU CA . 26055 1 42 . 1 1 6 6 LEU CB C 13 41.900 0.000 . . . . . A 6 LEU CB . 26055 1 43 . 1 1 7 7 GLY H H 1 8.556 0.003 . . . . . A 7 GLY H . 26055 1 44 . 1 1 7 7 GLY HA3 H 1 4.133 0.004 . . . . . A 7 GLY HA3 . 26055 1 45 . 1 1 7 7 GLY CA C 13 45.823 0.000 . . . . . A 7 GLY CA . 26055 1 46 . 1 1 7 7 GLY N N 15 108.313 0.000 . . . . . A 7 GLY N . 26055 1 47 . 1 1 8 8 ARG H H 1 7.869 0.003 . . . . . A 8 ARG H . 26055 1 48 . 1 1 8 8 ARG HA H 1 3.972 0.004 . . . . . A 8 ARG HA . 26055 1 49 . 1 1 8 8 ARG HB2 H 1 1.905 0.004 . . . . . A 8 ARG HB2 . 26055 1 50 . 1 1 8 8 ARG HB3 H 1 1.997 0.003 . . . . . A 8 ARG HB3 . 26055 1 51 . 1 1 8 8 ARG HG2 H 1 1.812 0.003 . . . . . A 8 ARG HG2 . 26055 1 52 . 1 1 8 8 ARG HG3 H 1 1.658 0.001 . . . . . A 8 ARG HG3 . 26055 1 53 . 1 1 8 8 ARG HD2 H 1 3.263 0.002 . . . . . A 8 ARG HD2 . 26055 1 54 . 1 1 8 8 ARG HD3 H 1 3.263 0.002 . . . . . A 8 ARG HD3 . 26055 1 55 . 1 1 8 8 ARG HE H 1 7.102 0.002 . . . . . A 8 ARG HE . 26055 1 56 . 1 1 8 8 ARG CA C 13 62.636 0.000 . . . . . A 8 ARG CA . 26055 1 57 . 1 1 8 8 ARG CD C 13 43.525 0.000 . . . . . A 8 ARG CD . 26055 1 58 . 1 1 8 8 ARG N N 15 122.142 0.000 . . . . . A 8 ARG N . 26055 1 59 . 1 1 9 9 LYS H H 1 8.449 0.003 . . . . . A 9 LYS H . 26055 1 60 . 1 1 9 9 LYS HA H 1 4.129 0.004 . . . . . A 9 LYS HA . 26055 1 61 . 1 1 9 9 LYS HB2 H 1 1.803 0.004 . . . . . A 9 LYS HB2 . 26055 1 62 . 1 1 9 9 LYS HB3 H 1 1.887 0.004 . . . . . A 9 LYS HB3 . 26055 1 63 . 1 1 9 9 LYS HG2 H 1 0.932 0.003 . . . . . A 9 LYS HG2 . 26055 1 64 . 1 1 9 9 LYS HG3 H 1 1.002 0.003 . . . . . A 9 LYS HG3 . 26055 1 65 . 1 1 9 9 LYS HD2 H 1 1.647 0.004 . . . . . A 9 LYS HD2 . 26055 1 66 . 1 1 9 9 LYS HD3 H 1 1.647 0.004 . . . . . A 9 LYS HD3 . 26055 1 67 . 1 1 9 9 LYS CA C 13 57.860 0.000 . . . . . A 9 LYS CA . 26055 1 68 . 1 1 9 9 LYS CB C 13 27.397 0.016 . . . . . A 9 LYS CB . 26055 1 69 . 1 1 9 9 LYS CD C 13 28.283 0.000 . . . . . A 9 LYS CD . 26055 1 70 . 1 1 9 9 LYS N N 15 121.621 0.000 . . . . . A 9 LYS N . 26055 1 71 . 1 1 10 10 ILE H H 1 8.222 0.003 . . . . . A 10 ILE H . 26055 1 72 . 1 1 10 10 ILE HA H 1 3.723 0.005 . . . . . A 10 ILE HA . 26055 1 73 . 1 1 10 10 ILE HB H 1 2.040 0.007 . . . . . A 10 ILE HB . 26055 1 74 . 1 1 10 10 ILE HG12 H 1 1.081 0.005 . . . . . A 10 ILE HG12 . 26055 1 75 . 1 1 10 10 ILE HG13 H 1 1.081 0.005 . . . . . A 10 ILE HG13 . 26055 1 76 . 1 1 10 10 ILE HG21 H 1 0.951 0.004 . . . . . A 10 ILE HG21 . 26055 1 77 . 1 1 10 10 ILE HG22 H 1 0.951 0.004 . . . . . A 10 ILE HG22 . 26055 1 78 . 1 1 10 10 ILE HG23 H 1 0.951 0.004 . . . . . A 10 ILE HG23 . 26055 1 79 . 1 1 10 10 ILE HD11 H 1 0.855 0.007 . . . . . A 10 ILE HD11 . 26055 1 80 . 1 1 10 10 ILE HD12 H 1 0.855 0.007 . . . . . A 10 ILE HD12 . 26055 1 81 . 1 1 10 10 ILE HD13 H 1 0.855 0.007 . . . . . A 10 ILE HD13 . 26055 1 82 . 1 1 10 10 ILE CA C 13 65.554 0.000 . . . . . A 10 ILE CA . 26055 1 83 . 1 1 11 11 LEU H H 1 8.087 0.008 . . . . . A 11 LEU H . 26055 1 84 . 1 1 11 11 LEU HA H 1 4.181 0.007 . . . . . A 11 LEU HA . 26055 1 85 . 1 1 11 11 LEU HB2 H 1 1.880 0.012 . . . . . A 11 LEU HB2 . 26055 1 86 . 1 1 11 11 LEU HB3 H 1 1.835 0.017 . . . . . A 11 LEU HB3 . 26055 1 87 . 1 1 11 11 LEU CA C 13 57.649 0.000 . . . . . A 11 LEU CA . 26055 1 88 . 1 1 11 11 LEU CB C 13 41.883 0.022 . . . . . A 11 LEU CB . 26055 1 89 . 1 1 12 12 ARG H H 1 8.106 0.004 . . . . . A 12 ARG H . 26055 1 90 . 1 1 12 12 ARG HA H 1 4.036 0.004 . . . . . A 12 ARG HA . 26055 1 91 . 1 1 12 12 ARG HB2 H 1 1.902 0.003 . . . . . A 12 ARG HB2 . 26055 1 92 . 1 1 12 12 ARG HB3 H 1 2.007 0.004 . . . . . A 12 ARG HB3 . 26055 1 93 . 1 1 12 12 ARG HG2 H 1 1.704 0.004 . . . . . A 12 ARG HG2 . 26055 1 94 . 1 1 12 12 ARG HG3 H 1 1.704 0.004 . . . . . A 12 ARG HG3 . 26055 1 95 . 1 1 12 12 ARG HD2 H 1 3.247 0.003 . . . . . A 12 ARG HD2 . 26055 1 96 . 1 1 12 12 ARG HD3 H 1 3.247 0.003 . . . . . A 12 ARG HD3 . 26055 1 97 . 1 1 12 12 ARG HE H 1 7.212 0.003 . . . . . A 12 ARG HE . 26055 1 98 . 1 1 12 12 ARG CA C 13 59.229 0.000 . . . . . A 12 ARG CA . 26055 1 99 . 1 1 12 12 ARG CB C 13 29.444 0.001 . . . . . A 12 ARG CB . 26055 1 100 . 1 1 12 12 ARG CD C 13 43.277 0.000 . . . . . A 12 ARG CD . 26055 1 101 . 1 1 13 13 ALA H H 1 8.052 0.007 . . . . . A 13 ALA H . 26055 1 102 . 1 1 13 13 ALA HA H 1 4.244 0.006 . . . . . A 13 ALA HA . 26055 1 103 . 1 1 13 13 ALA HB1 H 1 1.673 0.003 . . . . . A 13 ALA HB1 . 26055 1 104 . 1 1 13 13 ALA HB2 H 1 1.673 0.003 . . . . . A 13 ALA HB2 . 26055 1 105 . 1 1 13 13 ALA HB3 H 1 1.673 0.003 . . . . . A 13 ALA HB3 . 26055 1 106 . 1 1 13 13 ALA CA C 13 54.853 0.000 . . . . . A 13 ALA CA . 26055 1 107 . 1 1 13 13 ALA N N 15 123.522 0.000 . . . . . A 13 ALA N . 26055 1 108 . 1 1 14 14 TRP H H 1 7.772 0.006 . . . . . A 14 TRP H . 26055 1 109 . 1 1 14 14 TRP HA H 1 4.062 0.005 . . . . . A 14 TRP HA . 26055 1 110 . 1 1 14 14 TRP HB2 H 1 3.326 0.006 . . . . . A 14 TRP HB2 . 26055 1 111 . 1 1 14 14 TRP HB3 H 1 3.273 0.002 . . . . . A 14 TRP HB3 . 26055 1 112 . 1 1 14 14 TRP HD1 H 1 7.134 0.002 . . . . . A 14 TRP HD1 . 26055 1 113 . 1 1 14 14 TRP HE1 H 1 9.951 0.001 . . . . . A 14 TRP HE1 . 26055 1 114 . 1 1 14 14 TRP HZ2 H 1 7.510 0.003 . . . . . A 14 TRP HZ2 . 26055 1 115 . 1 1 14 14 TRP HZ3 H 1 7.003 0.003 . . . . . A 14 TRP HZ3 . 26055 1 116 . 1 1 14 14 TRP HH2 H 1 7.183 0.001 . . . . . A 14 TRP HH2 . 26055 1 117 . 1 1 14 14 TRP CA C 13 59.729 0.000 . . . . . A 14 TRP CA . 26055 1 118 . 1 1 14 14 TRP CB C 13 33.995 0.000 . . . . . A 14 TRP CB . 26055 1 119 . 1 1 14 14 TRP N N 15 119.319 0.000 . . . . . A 14 TRP N . 26055 1 120 . 1 1 15 15 LYS H H 1 8.190 0.006 . . . . . A 15 LYS H . 26055 1 121 . 1 1 15 15 LYS HA H 1 3.871 0.004 . . . . . A 15 LYS HA . 26055 1 122 . 1 1 15 15 LYS HB2 H 1 1.822 0.007 . . . . . A 15 LYS HB2 . 26055 1 123 . 1 1 15 15 LYS HB3 H 1 1.822 0.007 . . . . . A 15 LYS HB3 . 26055 1 124 . 1 1 15 15 LYS HG2 H 1 1.458 0.006 . . . . . A 15 LYS HG2 . 26055 1 125 . 1 1 15 15 LYS HG3 H 1 1.458 0.006 . . . . . A 15 LYS HG3 . 26055 1 126 . 1 1 15 15 LYS HD2 H 1 1.582 0.002 . . . . . A 15 LYS HD2 . 26055 1 127 . 1 1 15 15 LYS HD3 H 1 1.582 0.002 . . . . . A 15 LYS HD3 . 26055 1 128 . 1 1 15 15 LYS HE2 H 1 2.818 0.006 . . . . . A 15 LYS HE2 . 26055 1 129 . 1 1 15 15 LYS HE3 H 1 2.925 0.004 . . . . . A 15 LYS HE3 . 26055 1 130 . 1 1 15 15 LYS CA C 13 57.039 0.000 . . . . . A 15 LYS CA . 26055 1 131 . 1 1 15 15 LYS CD C 13 28.551 0.000 . . . . . A 15 LYS CD . 26055 1 132 . 1 1 15 15 LYS CE C 13 41.848 0.028 . . . . . A 15 LYS CE . 26055 1 133 . 1 1 16 16 LYS H H 1 7.653 0.006 . . . . . A 16 LYS H . 26055 1 134 . 1 1 16 16 LYS HA H 1 4.022 0.004 . . . . . A 16 LYS HA . 26055 1 135 . 1 1 16 16 LYS HB2 H 1 1.677 0.002 . . . . . A 16 LYS HB2 . 26055 1 136 . 1 1 16 16 LYS HB3 H 1 1.677 0.002 . . . . . A 16 LYS HB3 . 26055 1 137 . 1 1 16 16 LYS HG2 H 1 1.167 0.005 . . . . . A 16 LYS HG2 . 26055 1 138 . 1 1 16 16 LYS HG3 H 1 1.167 0.005 . . . . . A 16 LYS HG3 . 26055 1 139 . 1 1 16 16 LYS HD2 H 1 1.559 0.006 . . . . . A 16 LYS HD2 . 26055 1 140 . 1 1 16 16 LYS HD3 H 1 1.559 0.006 . . . . . A 16 LYS HD3 . 26055 1 141 . 1 1 16 16 LYS HE2 H 1 2.895 0.002 . . . . . A 16 LYS HE2 . 26055 1 142 . 1 1 16 16 LYS HE3 H 1 2.895 0.002 . . . . . A 16 LYS HE3 . 26055 1 143 . 1 1 16 16 LYS CA C 13 57.979 0.000 . . . . . A 16 LYS CA . 26055 1 144 . 1 1 16 16 LYS CD C 13 29.030 0.000 . . . . . A 16 LYS CD . 26055 1 145 . 1 1 16 16 LYS CE C 13 42.100 0.000 . . . . . A 16 LYS CE . 26055 1 146 . 1 1 17 17 TYR H H 1 7.947 0.005 . . . . . A 17 TYR H . 26055 1 147 . 1 1 17 17 TYR HA H 1 4.528 0.006 . . . . . A 17 TYR HA . 26055 1 148 . 1 1 17 17 TYR HB2 H 1 3.144 0.001 . . . . . A 17 TYR HB2 . 26055 1 149 . 1 1 17 17 TYR HB3 H 1 2.764 0.003 . . . . . A 17 TYR HB3 . 26055 1 150 . 1 1 17 17 TYR HD1 H 1 7.174 0.002 . . . . . A 17 TYR HD1 . 26055 1 151 . 1 1 17 17 TYR HD2 H 1 7.174 0.002 . . . . . A 17 TYR HD2 . 26055 1 152 . 1 1 17 17 TYR HE1 H 1 6.819 0.003 . . . . . A 17 TYR HE1 . 26055 1 153 . 1 1 17 17 TYR HE2 H 1 6.819 0.003 . . . . . A 17 TYR HE2 . 26055 1 154 . 1 1 17 17 TYR CA C 13 57.388 0.000 . . . . . A 17 TYR CA . 26055 1 155 . 1 1 18 18 GLY H H 1 7.787 0.006 . . . . . A 18 GLY H . 26055 1 156 . 1 1 18 18 GLY HA2 H 1 3.617 0.010 . . . . . A 18 GLY HA2 . 26055 1 157 . 1 1 18 18 GLY HA3 H 1 3.604 0.004 . . . . . A 18 GLY HA3 . 26055 1 158 . 1 1 18 18 GLY CA C 13 45.679 0.000 . . . . . A 18 GLY CA . 26055 1 stop_ save_