################################### # 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 30433 _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 COSY' . . . 30433 1 2 '2D 1H-1H TOCSY' . . . 30433 1 3 '2D 1H-1H NOESY' . . . 30433 1 4 '2D 1H-15N HSQC' . . . 30433 1 5 '2D 1H-13C HSQC' . . . 30433 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 2 2 MET HA H 1 4.410 0.00 . . . . . . A 2 MET HA . 30433 1 2 . 1 1 2 2 MET HB2 H 1 2.007 0.00 . . . . . . A 2 MET HB2 . 30433 1 3 . 1 1 2 2 MET HG2 H 1 2.561 0.00 . . . . . . A 2 MET HG2 . 30433 1 4 . 1 1 2 2 MET HG3 H 1 2.501 0.00 . . . . . . A 2 MET HG3 . 30433 1 5 . 1 1 2 2 MET CA C 13 53.206 0.00 . . . . . . A 2 MET CA . 30433 1 6 . 1 1 3 3 ARG H H 1 8.607 0.00 . . . . . . A 3 ARG H . 30433 1 7 . 1 1 3 3 ARG HA H 1 4.388 0.01 . . . . . . A 3 ARG HA . 30433 1 8 . 1 1 3 3 ARG HB2 H 1 1.954 0.00 . . . . . . A 3 ARG HB2 . 30433 1 9 . 1 1 3 3 ARG HB3 H 1 1.790 0.00 . . . . . . A 3 ARG HB3 . 30433 1 10 . 1 1 3 3 ARG HG2 H 1 1.696 0.00 . . . . . . A 3 ARG HG2 . 30433 1 11 . 1 1 3 3 ARG HG3 H 1 1.597 0.00 . . . . . . A 3 ARG HG3 . 30433 1 12 . 1 1 3 3 ARG HD2 H 1 3.191 0.00 . . . . . . A 3 ARG HD2 . 30433 1 13 . 1 1 3 3 ARG CA C 13 53.868 0.00 . . . . . . A 3 ARG CA . 30433 1 14 . 1 1 3 3 ARG CB C 13 27.742 0.00 . . . . . . A 3 ARG CB . 30433 1 15 . 1 1 3 3 ARG N N 15 123.389 0.00 . . . . . . A 3 ARG N . 30433 1 16 . 1 1 4 4 ILE H H 1 8.876 0.00 . . . . . . A 4 ILE H . 30433 1 17 . 1 1 4 4 ILE HA H 1 3.782 0.00 . . . . . . A 4 ILE HA . 30433 1 18 . 1 1 4 4 ILE HB H 1 1.945 0.00 . . . . . . A 4 ILE HB . 30433 1 19 . 1 1 4 4 ILE HG12 H 1 1.569 0.00 . . . . . . A 4 ILE HG12 . 30433 1 20 . 1 1 4 4 ILE HG13 H 1 1.251 0.00 . . . . . . A 4 ILE HG13 . 30433 1 21 . 1 1 4 4 ILE HG21 H 1 0.887 0.00 . . . . . . A 4 ILE HG21 . 30433 1 22 . 1 1 4 4 ILE HG22 H 1 0.887 0.00 . . . . . . A 4 ILE HG22 . 30433 1 23 . 1 1 4 4 ILE HG23 H 1 0.887 0.00 . . . . . . A 4 ILE HG23 . 30433 1 24 . 1 1 4 4 ILE CA C 13 61.105 0.00 . . . . . . A 4 ILE CA . 30433 1 25 . 1 1 4 4 ILE CB C 13 34.873 0.00 . . . . . . A 4 ILE CB . 30433 1 26 . 1 1 4 4 ILE N N 15 122.279 0.00 . . . . . . A 4 ILE N . 30433 1 27 . 1 1 5 5 SER H H 1 8.535 0.00 . . . . . . A 5 SER H . 30433 1 28 . 1 1 5 5 SER HA H 1 3.879 0.00 . . . . . . A 5 SER HA . 30433 1 29 . 1 1 5 5 SER HB2 H 1 3.822 0.00 . . . . . . A 5 SER HB2 . 30433 1 30 . 1 1 5 5 SER CA C 13 59.205 0.00 . . . . . . A 5 SER CA . 30433 1 31 . 1 1 5 5 SER CB C 13 59.602 0.00 . . . . . . A 5 SER CB . 30433 1 32 . 1 1 5 5 SER N N 15 115.515 0.00 . . . . . . A 5 SER N . 30433 1 33 . 1 1 6 6 ARG H H 1 7.260 0.00 . . . . . . A 6 ARG H . 30433 1 34 . 1 1 6 6 ARG HA H 1 4.062 0.00 . . . . . . A 6 ARG HA . 30433 1 35 . 1 1 6 6 ARG HB2 H 1 2.002 0.00 . . . . . . A 6 ARG HB2 . 30433 1 36 . 1 1 6 6 ARG HB3 H 1 1.921 0.00 . . . . . . A 6 ARG HB3 . 30433 1 37 . 1 1 6 6 ARG HG2 H 1 1.699 0.00 . . . . . . A 6 ARG HG2 . 30433 1 38 . 1 1 6 6 ARG HD2 H 1 3.196 0.00 . . . . . . A 6 ARG HD2 . 30433 1 39 . 1 1 6 6 ARG HE H 1 7.651 0.00 . . . . . . A 6 ARG HE . 30433 1 40 . 1 1 6 6 ARG CA C 13 55.091 0.00 . . . . . . A 6 ARG CA . 30433 1 41 . 1 1 6 6 ARG CB C 13 27.105 0.00 . . . . . . A 6 ARG CB . 30433 1 42 . 1 1 7 7 ILE H H 1 7.716 0.00 . . . . . . A 7 ILE H . 30433 1 43 . 1 1 7 7 ILE HA H 1 3.802 0.00 . . . . . . A 7 ILE HA . 30433 1 44 . 1 1 7 7 ILE HB H 1 1.989 0.00 . . . . . . A 7 ILE HB . 30433 1 45 . 1 1 7 7 ILE HG12 H 1 1.674 0.00 . . . . . . A 7 ILE HG12 . 30433 1 46 . 1 1 7 7 ILE HG13 H 1 1.161 0.00 . . . . . . A 7 ILE HG13 . 30433 1 47 . 1 1 7 7 ILE HG21 H 1 0.865 0.00 . . . . . . A 7 ILE HG21 . 30433 1 48 . 1 1 7 7 ILE HG22 H 1 0.865 0.00 . . . . . . A 7 ILE HG22 . 30433 1 49 . 1 1 7 7 ILE HG23 H 1 0.865 0.00 . . . . . . A 7 ILE HG23 . 30433 1 50 . 1 1 7 7 ILE HD11 H 1 0.826 0.00 . . . . . . A 7 ILE HD11 . 30433 1 51 . 1 1 7 7 ILE HD12 H 1 0.826 0.00 . . . . . . A 7 ILE HD12 . 30433 1 52 . 1 1 7 7 ILE HD13 H 1 0.826 0.00 . . . . . . A 7 ILE HD13 . 30433 1 53 . 1 1 7 7 ILE CA C 13 61.629 0.00 . . . . . . A 7 ILE CA . 30433 1 54 . 1 1 7 7 ILE CB C 13 35.362 0.00 . . . . . . A 7 ILE CB . 30433 1 55 . 1 1 7 7 ILE N N 15 120.159 0.00 . . . . . . A 7 ILE N . 30433 1 56 . 1 1 8 8 ILE H H 1 7.832 0.00 . . . . . . A 8 ILE H . 30433 1 57 . 1 1 8 8 ILE HA H 1 3.674 0.00 . . . . . . A 8 ILE HA . 30433 1 58 . 1 1 8 8 ILE HB H 1 1.853 0.00 . . . . . . A 8 ILE HB . 30433 1 59 . 1 1 8 8 ILE HG12 H 1 1.751 0.00 . . . . . . A 8 ILE HG12 . 30433 1 60 . 1 1 8 8 ILE HG13 H 1 1.033 0.00 . . . . . . A 8 ILE HG13 . 30433 1 61 . 1 1 8 8 ILE HG21 H 1 0.864 0.00 . . . . . . A 8 ILE HG21 . 30433 1 62 . 1 1 8 8 ILE HG22 H 1 0.864 0.00 . . . . . . A 8 ILE HG22 . 30433 1 63 . 1 1 8 8 ILE HG23 H 1 0.864 0.00 . . . . . . A 8 ILE HG23 . 30433 1 64 . 1 1 8 8 ILE HD11 H 1 0.770 0.00 . . . . . . A 8 ILE HD11 . 30433 1 65 . 1 1 8 8 ILE HD12 H 1 0.770 0.00 . . . . . . A 8 ILE HD12 . 30433 1 66 . 1 1 8 8 ILE HD13 H 1 0.770 0.00 . . . . . . A 8 ILE HD13 . 30433 1 67 . 1 1 8 8 ILE CA C 13 61.654 0.00 . . . . . . A 8 ILE CA . 30433 1 68 . 1 1 8 8 ILE CB C 13 35.383 0.00 . . . . . . A 8 ILE CB . 30433 1 69 . 1 1 8 8 ILE N N 15 118.339 0.00 . . . . . . A 8 ILE N . 30433 1 70 . 1 1 9 9 LEU H H 1 8.076 0.00 . . . . . . A 9 LEU H . 30433 1 71 . 1 1 9 9 LEU HA H 1 3.885 0.00 . . . . . . A 9 LEU HA . 30433 1 72 . 1 1 9 9 LEU HB2 H 1 1.782 0.00 . . . . . . A 9 LEU HB2 . 30433 1 73 . 1 1 9 9 LEU HB3 H 1 1.507 0.00 . . . . . . A 9 LEU HB3 . 30433 1 74 . 1 1 9 9 LEU HD11 H 1 0.862 0.00 . . . . . . A 9 LEU HD11 . 30433 1 75 . 1 1 9 9 LEU HD12 H 1 0.862 0.00 . . . . . . A 9 LEU HD12 . 30433 1 76 . 1 1 9 9 LEU HD13 H 1 0.862 0.00 . . . . . . A 9 LEU HD13 . 30433 1 77 . 1 1 9 9 LEU CA C 13 55.936 0.00 . . . . . . A 9 LEU CA . 30433 1 78 . 1 1 9 9 LEU CB C 13 38.830 0.00 . . . . . . A 9 LEU CB . 30433 1 79 . 1 1 9 9 LEU N N 15 118.855 0.00 . . . . . . A 9 LEU N . 30433 1 80 . 1 1 10 10 ASP H H 1 8.417 0.00 . . . . . . A 10 DAS H . 30433 1 81 . 1 1 10 10 ASP N N 15 114.940 0.00 . . . . . . A 10 DAS N . 30433 1 82 . 1 1 10 10 ASP CA C 13 51.979 0.00 . . . . . . A 10 DAS CA . 30433 1 83 . 1 1 10 10 ASP CB C 13 37.272 0.00 . . . . . . A 10 DAS CB . 30433 1 84 . 1 1 10 10 ASP HA H 1 4.247 0.00 . . . . . . A 10 DAS HA . 30433 1 85 . 1 1 10 10 ASP HB2 H 1 3.001 0.00 . . . . . . A 10 DAS HB2 . 30433 1 86 . 1 1 10 10 ASP HB3 H 1 2.614 0.00 . . . . . . A 10 DAS HB3 . 30433 1 87 . 1 1 11 11 PHE H H 1 7.683 0.00 . . . . . . A 11 PHE H . 30433 1 88 . 1 1 11 11 PHE HA H 1 4.269 0.01 . . . . . . A 11 PHE HA . 30433 1 89 . 1 1 11 11 PHE HB2 H 1 3.198 0.00 . . . . . . A 11 PHE HB2 . 30433 1 90 . 1 1 11 11 PHE HE2 H 1 7.187 0.00 . . . . . . A 11 PHE HE2 . 30433 1 91 . 1 1 11 11 PHE CA C 13 58.279 0.00 . . . . . . A 11 PHE CA . 30433 1 92 . 1 1 11 11 PHE CB C 13 40.765 0.00 . . . . . . A 11 PHE CB . 30433 1 93 . 1 1 11 11 PHE N N 15 118.807 0.00 . . . . . . A 11 PHE N . 30433 1 94 . 1 1 12 12 LEU H H 1 8.077 0.00 . . . . . . A 12 LEU H . 30433 1 95 . 1 1 12 12 LEU HA H 1 3.794 0.00 . . . . . . A 12 LEU HA . 30433 1 96 . 1 1 12 12 LEU HB2 H 1 1.866 0.00 . . . . . . A 12 LEU HB2 . 30433 1 97 . 1 1 12 12 LEU HB3 H 1 1.681 0.00 . . . . . . A 12 LEU HB3 . 30433 1 98 . 1 1 12 12 LEU HG H 1 1.103 0.00 . . . . . . A 12 LEU HG . 30433 1 99 . 1 1 12 12 LEU HD11 H 1 0.860 0.00 . . . . . . A 12 LEU HD11 . 30433 1 100 . 1 1 12 12 LEU HD12 H 1 0.860 0.00 . . . . . . A 12 LEU HD12 . 30433 1 101 . 1 1 12 12 LEU HD13 H 1 0.860 0.00 . . . . . . A 12 LEU HD13 . 30433 1 102 . 1 1 12 12 LEU HD21 H 1 0.781 0.00 . . . . . . A 12 LEU HD21 . 30433 1 103 . 1 1 12 12 LEU HD22 H 1 0.781 0.00 . . . . . . A 12 LEU HD22 . 30433 1 104 . 1 1 12 12 LEU HD23 H 1 0.781 0.00 . . . . . . A 12 LEU HD23 . 30433 1 105 . 1 1 12 12 LEU CA C 13 54.518 0.00 . . . . . . A 12 LEU CA . 30433 1 106 . 1 1 12 12 LEU N N 15 117.199 0.00 . . . . . . A 12 LEU N . 30433 1 107 . 1 1 13 13 PHE H H 1 8.147 0.00 . . . . . . A 13 PHE H . 30433 1 108 . 1 1 13 13 PHE HA H 1 4.488 0.00 . . . . . . A 13 PHE HA . 30433 1 109 . 1 1 13 13 PHE HB2 H 1 3.238 0.00 . . . . . . A 13 PHE HB2 . 30433 1 110 . 1 1 13 13 PHE HB3 H 1 3.018 0.00 . . . . . . A 13 PHE HB3 . 30433 1 111 . 1 1 13 13 PHE HE2 H 1 7.342 0.00 . . . . . . A 13 PHE HE2 . 30433 1 112 . 1 1 13 13 PHE HZ H 1 7.244 0.00 . . . . . . A 13 PHE HZ . 30433 1 113 . 1 1 13 13 PHE CA C 13 55.910 0.00 . . . . . . A 13 PHE CA . 30433 1 114 . 1 1 13 13 PHE CB C 13 36.464 0.00 . . . . . . A 13 PHE CB . 30433 1 115 . 1 1 13 13 PHE N N 15 115.161 0.00 . . . . . . A 13 PHE N . 30433 1 116 . 1 1 14 14 LEU H H 1 7.805 0.00 . . . . . . A 14 LEU H . 30433 1 117 . 1 1 14 14 LEU HA H 1 4.250 0.00 . . . . . . A 14 LEU HA . 30433 1 118 . 1 1 14 14 LEU HB2 H 1 1.738 0.00 . . . . . . A 14 LEU HB2 . 30433 1 119 . 1 1 14 14 LEU HB3 H 1 1.546 0.00 . . . . . . A 14 LEU HB3 . 30433 1 120 . 1 1 14 14 LEU HG H 1 1.638 0.00 . . . . . . A 14 LEU HG . 30433 1 121 . 1 1 14 14 LEU CA C 13 53.219 0.00 . . . . . . A 14 LEU CA . 30433 1 122 . 1 1 14 14 LEU CB C 13 39.444 0.00 . . . . . . A 14 LEU CB . 30433 1 123 . 1 1 14 14 LEU N N 15 120.454 0.00 . . . . . . A 14 LEU N . 30433 1 124 . 1 1 15 15 ARG H H 1 7.874 0.00 . . . . . . A 15 ARG H . 30433 1 125 . 1 1 15 15 ARG HA H 1 4.161 0.00 . . . . . . A 15 ARG HA . 30433 1 126 . 1 1 15 15 ARG HB2 H 1 1.736 0.00 . . . . . . A 15 ARG HB2 . 30433 1 127 . 1 1 15 15 ARG HB3 H 1 1.671 0.00 . . . . . . A 15 ARG HB3 . 30433 1 128 . 1 1 15 15 ARG HG2 H 1 1.494 0.00 . . . . . . A 15 ARG HG2 . 30433 1 129 . 1 1 15 15 ARG HD2 H 1 2.989 0.00 . . . . . . A 15 ARG HD2 . 30433 1 130 . 1 1 15 15 ARG HE H 1 7.419 0.00 . . . . . . A 15 ARG HE . 30433 1 131 . 1 1 15 15 ARG CA C 13 53.422 0.00 . . . . . . A 15 ARG CA . 30433 1 132 . 1 1 15 15 ARG CB C 13 27.679 0.00 . . . . . . A 15 ARG CB . 30433 1 133 . 1 1 15 15 ARG N N 15 120.733 0.00 . . . . . . A 15 ARG N . 30433 1 134 . 1 1 16 16 LYS H H 1 8.048 0.00 . . . . . . A 16 LYS H . 30433 1 135 . 1 1 16 16 LYS HA H 1 4.220 0.00 . . . . . . A 16 LYS HA . 30433 1 136 . 1 1 16 16 LYS HB2 H 1 1.790 0.00 . . . . . . A 16 LYS HB2 . 30433 1 137 . 1 1 16 16 LYS HB3 H 1 1.667 0.00 . . . . . . A 16 LYS HB3 . 30433 1 138 . 1 1 16 16 LYS HG2 H 1 1.380 0.00 . . . . . . A 16 LYS HG2 . 30433 1 139 . 1 1 16 16 LYS HD2 H 1 1.612 0.00 . . . . . . A 16 LYS HD2 . 30433 1 140 . 1 1 16 16 LYS CA C 13 53.612 0.00 . . . . . . A 16 LYS CA . 30433 1 141 . 1 1 16 16 LYS CB C 13 30.267 0.00 . . . . . . A 16 LYS CB . 30433 1 142 . 1 1 16 16 LYS N N 15 122.203 0.00 . . . . . . A 16 LYS N . 30433 1 143 . 1 1 17 17 LYS H H 1 7.845 0.00 . . . . . . A 17 LYS H . 30433 1 144 . 1 1 17 17 LYS HA H 1 4.055 0.00 . . . . . . A 17 LYS HA . 30433 1 145 . 1 1 17 17 LYS HB2 H 1 1.737 0.00 . . . . . . A 17 LYS HB2 . 30433 1 146 . 1 1 17 17 LYS HB3 H 1 1.645 0.00 . . . . . . A 17 LYS HB3 . 30433 1 147 . 1 1 17 17 LYS HG2 H 1 1.334 0.00 . . . . . . A 17 LYS HG2 . 30433 1 148 . 1 1 17 17 LYS HD2 H 1 1.601 0.00 . . . . . . A 17 LYS HD2 . 30433 1 149 . 1 1 17 17 LYS CA C 13 54.019 0.00 . . . . . . A 17 LYS CA . 30433 1 150 . 1 1 17 17 LYS CB C 13 30.924 0.00 . . . . . . A 17 LYS CB . 30433 1 151 . 1 1 17 17 LYS N N 15 128.004 0.00 . . . . . . A 17 LYS N . 30433 1 stop_ save_