################################### # 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 30432 _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' . . . 30432 1 2 '2D 1H-1H TOCSY' . . . 30432 1 3 '2D 1H-1H NOESY' . . . 30432 1 4 '2D 1H-15N HSQC' . . . 30432 1 5 '2D 1H-13C HSQC' . . . 30432 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 4.482 0.00 . . . . . . A 2 MET HA . 30432 1 2 . 1 1 2 2 MET HB2 H 1 2.028 0.00 . . . . . . A 2 MET HB2 . 30432 1 3 . 1 1 2 2 MET HG2 H 1 2.562 0.00 . . . . . . A 2 MET HG2 . 30432 1 4 . 1 1 2 2 MET HG3 H 1 2.481 0.00 . . . . . . A 2 MET HG3 . 30432 1 5 . 1 1 2 2 MET CA C 13 53.084 0.00 . . . . . . A 2 MET CA . 30432 1 6 . 1 1 2 2 MET CB C 13 30.964 0.00 . . . . . . A 2 MET CB . 30432 1 7 . 1 1 3 3 ARG H H 1 8.637 0.00 . . . . . . A 3 ARG H . 30432 1 8 . 1 1 3 3 ARG HA H 1 4.410 0.00 . . . . . . A 3 ARG HA . 30432 1 9 . 1 1 3 3 ARG HB2 H 1 1.933 0.00 . . . . . . A 3 ARG HB2 . 30432 1 10 . 1 1 3 3 ARG HB3 H 1 1.792 0.00 . . . . . . A 3 ARG HB3 . 30432 1 11 . 1 1 3 3 ARG HG2 H 1 1.667 0.00 . . . . . . A 3 ARG HG2 . 30432 1 12 . 1 1 3 3 ARG HG3 H 1 1.573 0.00 . . . . . . A 3 ARG HG3 . 30432 1 13 . 1 1 3 3 ARG HD2 H 1 3.181 0.00 . . . . . . A 3 ARG HD2 . 30432 1 14 . 1 1 3 3 ARG HE H 1 7.452 0.00 . . . . . . A 3 ARG HE . 30432 1 15 . 1 1 3 3 ARG CA C 13 53.865 0.00 . . . . . . A 3 ARG CA . 30432 1 16 . 1 1 3 3 ARG CB C 13 27.917 0.00 . . . . . . A 3 ARG CB . 30432 1 17 . 1 1 3 3 ARG N N 15 124.106 0.00 . . . . . . A 3 ARG N . 30432 1 18 . 1 1 4 4 ILE H H 1 8.981 0.00 . . . . . . A 4 ILE H . 30432 1 19 . 1 1 4 4 ILE HA H 1 3.775 0.00 . . . . . . A 4 ILE HA . 30432 1 20 . 1 1 4 4 ILE HB H 1 1.946 0.00 . . . . . . A 4 ILE HB . 30432 1 21 . 1 1 4 4 ILE HG12 H 1 1.570 0.00 . . . . . . A 4 ILE HG12 . 30432 1 22 . 1 1 4 4 ILE HG13 H 1 1.245 0.00 . . . . . . A 4 ILE HG13 . 30432 1 23 . 1 1 4 4 ILE HG21 H 1 0.884 0.00 . . . . . . A 4 ILE HG21 . 30432 1 24 . 1 1 4 4 ILE HG22 H 1 0.884 0.00 . . . . . . A 4 ILE HG22 . 30432 1 25 . 1 1 4 4 ILE HG23 H 1 0.884 0.00 . . . . . . A 4 ILE HG23 . 30432 1 26 . 1 1 4 4 ILE HD11 H 1 0.821 0.00 . . . . . . A 4 ILE HD11 . 30432 1 27 . 1 1 4 4 ILE HD12 H 1 0.821 0.00 . . . . . . A 4 ILE HD12 . 30432 1 28 . 1 1 4 4 ILE HD13 H 1 0.821 0.00 . . . . . . A 4 ILE HD13 . 30432 1 29 . 1 1 4 4 ILE CA C 13 61.248 0.00 . . . . . . A 4 ILE CA . 30432 1 30 . 1 1 4 4 ILE CB C 13 34.861 0.00 . . . . . . A 4 ILE CB . 30432 1 31 . 1 1 4 4 ILE N N 15 122.382 0.00 . . . . . . A 4 ILE N . 30432 1 32 . 1 1 5 5 SER H H 1 8.550 0.00 . . . . . . A 5 SER H . 30432 1 33 . 1 1 5 5 SER HA H 1 3.872 0.00 . . . . . . A 5 SER HA . 30432 1 34 . 1 1 5 5 SER HB2 H 1 3.827 0.00 . . . . . . A 5 SER HB2 . 30432 1 35 . 1 1 5 5 SER HB3 H 1 3.815 0.00 . . . . . . A 5 SER HB3 . 30432 1 36 . 1 1 5 5 SER CA C 13 59.270 0.00 . . . . . . A 5 SER CA . 30432 1 37 . 1 1 5 5 SER CB C 13 59.548 0.00 . . . . . . A 5 SER CB . 30432 1 38 . 1 1 5 5 SER N N 15 115.543 0.00 . . . . . . A 5 SER N . 30432 1 39 . 1 1 6 6 ARG H H 1 7.225 0.00 . . . . . . A 6 ARG H . 30432 1 40 . 1 1 6 6 ARG HA H 1 4.055 0.00 . . . . . . A 6 ARG HA . 30432 1 41 . 1 1 6 6 ARG HB2 H 1 1.996 0.00 . . . . . . A 6 ARG HB2 . 30432 1 42 . 1 1 6 6 ARG HB3 H 1 1.916 0.00 . . . . . . A 6 ARG HB3 . 30432 1 43 . 1 1 6 6 ARG HG2 H 1 1.687 0.00 . . . . . . A 6 ARG HG2 . 30432 1 44 . 1 1 6 6 ARG HD2 H 1 3.194 0.00 . . . . . . A 6 ARG HD2 . 30432 1 45 . 1 1 6 6 ARG HE H 1 7.657 0.00 . . . . . . A 6 ARG HE . 30432 1 46 . 1 1 6 6 ARG CB C 13 27.114 0.00 . . . . . . A 6 ARG CB . 30432 1 47 . 1 1 7 7 ILE H H 1 7.739 0.00 . . . . . . A 7 ILE H . 30432 1 48 . 1 1 7 7 ILE HA H 1 3.801 0.00 . . . . . . A 7 ILE HA . 30432 1 49 . 1 1 7 7 ILE HB H 1 1.984 0.00 . . . . . . A 7 ILE HB . 30432 1 50 . 1 1 7 7 ILE HG12 H 1 1.161 0.00 . . . . . . A 7 ILE HG12 . 30432 1 51 . 1 1 7 7 ILE HG21 H 1 0.864 0.00 . . . . . . A 7 ILE HG21 . 30432 1 52 . 1 1 7 7 ILE HG22 H 1 0.864 0.00 . . . . . . A 7 ILE HG22 . 30432 1 53 . 1 1 7 7 ILE HG23 H 1 0.864 0.00 . . . . . . A 7 ILE HG23 . 30432 1 54 . 1 1 7 7 ILE HD11 H 1 0.825 0.00 . . . . . . A 7 ILE HD11 . 30432 1 55 . 1 1 7 7 ILE HD12 H 1 0.825 0.00 . . . . . . A 7 ILE HD12 . 30432 1 56 . 1 1 7 7 ILE HD13 H 1 0.825 0.00 . . . . . . A 7 ILE HD13 . 30432 1 57 . 1 1 7 7 ILE CA C 13 61.713 0.00 . . . . . . A 7 ILE CA . 30432 1 58 . 1 1 7 7 ILE CB C 13 35.411 0.00 . . . . . . A 7 ILE CB . 30432 1 59 . 1 1 7 7 ILE N N 15 120.170 0.00 . . . . . . A 7 ILE N . 30432 1 60 . 1 1 8 8 ILE H H 1 7.856 0.00 . . . . . . A 8 ILE H . 30432 1 61 . 1 1 8 8 ILE HA H 1 3.675 0.00 . . . . . . A 8 ILE HA . 30432 1 62 . 1 1 8 8 ILE HB H 1 1.855 0.00 . . . . . . A 8 ILE HB . 30432 1 63 . 1 1 8 8 ILE HG12 H 1 1.757 0.00 . . . . . . A 8 ILE HG12 . 30432 1 64 . 1 1 8 8 ILE HG13 H 1 1.031 0.00 . . . . . . A 8 ILE HG13 . 30432 1 65 . 1 1 8 8 ILE HD11 H 1 0.768 0.00 . . . . . . A 8 ILE HD11 . 30432 1 66 . 1 1 8 8 ILE HD12 H 1 0.768 0.00 . . . . . . A 8 ILE HD12 . 30432 1 67 . 1 1 8 8 ILE HD13 H 1 0.768 0.00 . . . . . . A 8 ILE HD13 . 30432 1 68 . 1 1 8 8 ILE CA C 13 62.584 0.00 . . . . . . A 8 ILE CA . 30432 1 69 . 1 1 8 8 ILE CB C 13 35.361 0.00 . . . . . . A 8 ILE CB . 30432 1 70 . 1 1 8 8 ILE N N 15 118.424 0.00 . . . . . . A 8 ILE N . 30432 1 71 . 1 1 9 9 LEU H H 1 8.107 0.00 . . . . . . A 9 LEU H . 30432 1 72 . 1 1 9 9 LEU HA H 1 3.886 0.00 . . . . . . A 9 LEU HA . 30432 1 73 . 1 1 9 9 LEU HB2 H 1 1.787 0.00 . . . . . . A 9 LEU HB2 . 30432 1 74 . 1 1 9 9 LEU HG H 1 1.501 0.00 . . . . . . A 9 LEU HG . 30432 1 75 . 1 1 9 9 LEU HD11 H 1 0.861 0.00 . . . . . . A 9 LEU HD11 . 30432 1 76 . 1 1 9 9 LEU HD12 H 1 0.861 0.00 . . . . . . A 9 LEU HD12 . 30432 1 77 . 1 1 9 9 LEU HD13 H 1 0.861 0.00 . . . . . . A 9 LEU HD13 . 30432 1 78 . 1 1 9 9 LEU HD21 H 1 0.780 0.00 . . . . . . A 9 LEU HD21 . 30432 1 79 . 1 1 9 9 LEU HD22 H 1 0.780 0.00 . . . . . . A 9 LEU HD22 . 30432 1 80 . 1 1 9 9 LEU HD23 H 1 0.780 0.00 . . . . . . A 9 LEU HD23 . 30432 1 81 . 1 1 9 9 LEU CA C 13 56.011 0.00 . . . . . . A 9 LEU CA . 30432 1 82 . 1 1 9 9 LEU CB C 13 38.794 0.00 . . . . . . A 9 LEU CB . 30432 1 83 . 1 1 9 9 LEU N N 15 118.871 0.00 . . . . . . A 9 LEU N . 30432 1 84 . 1 1 10 10 ASP H H 1 8.419 0.00 . . . . . . A 10 DAS H . 30432 1 85 . 1 1 10 10 ASP N N 15 114.930 0.00 . . . . . . A 10 DAS N . 30432 1 86 . 1 1 10 10 ASP CA C 13 51.926 0.00 . . . . . . A 10 DAS CA . 30432 1 87 . 1 1 10 10 ASP CB C 13 37.246 0.00 . . . . . . A 10 DAS CB . 30432 1 88 . 1 1 10 10 ASP HA H 1 4.248 0.00 . . . . . . A 10 DAS HA . 30432 1 89 . 1 1 10 10 ASP HB2 H 1 3.012 0.00 . . . . . . A 10 DAS HB2 . 30432 1 90 . 1 1 10 10 ASP HB3 H 1 2.613 0.00 . . . . . . A 10 DAS HB3 . 30432 1 91 . 1 1 11 11 PHE H H 1 7.685 0.00 . . . . . . A 11 PHE H . 30432 1 92 . 1 1 11 11 PHE HA H 1 4.270 0.00 . . . . . . A 11 PHE HA . 30432 1 93 . 1 1 11 11 PHE HB2 H 1 3.199 0.00 . . . . . . A 11 PHE HB2 . 30432 1 94 . 1 1 11 11 PHE HE2 H 1 7.187 0.00 . . . . . . A 11 PHE HE2 . 30432 1 95 . 1 1 11 11 PHE CA C 13 58.327 0.00 . . . . . . A 11 PHE CA . 30432 1 96 . 1 1 11 11 PHE CB C 13 37.103 0.00 . . . . . . A 11 PHE CB . 30432 1 97 . 1 1 11 11 PHE N N 15 118.861 0.00 . . . . . . A 11 PHE N . 30432 1 98 . 1 1 12 12 LEU H H 1 8.087 0.00 . . . . . . A 12 LEU H . 30432 1 99 . 1 1 12 12 LEU HA H 1 3.793 0.00 . . . . . . A 12 LEU HA . 30432 1 100 . 1 1 12 12 LEU HB2 H 1 1.681 0.00 . . . . . . A 12 LEU HB2 . 30432 1 101 . 1 1 12 12 LEU HB3 H 1 1.102 0.00 . . . . . . A 12 LEU HB3 . 30432 1 102 . 1 1 12 12 LEU HG H 1 1.872 0.00 . . . . . . A 12 LEU HG . 30432 1 103 . 1 1 12 12 LEU HD11 H 1 0.861 0.00 . . . . . . A 12 LEU HD11 . 30432 1 104 . 1 1 12 12 LEU HD12 H 1 0.861 0.00 . . . . . . A 12 LEU HD12 . 30432 1 105 . 1 1 12 12 LEU HD13 H 1 0.861 0.00 . . . . . . A 12 LEU HD13 . 30432 1 106 . 1 1 12 12 LEU HD21 H 1 0.783 0.00 . . . . . . A 12 LEU HD21 . 30432 1 107 . 1 1 12 12 LEU HD22 H 1 0.783 0.00 . . . . . . A 12 LEU HD22 . 30432 1 108 . 1 1 12 12 LEU HD23 H 1 0.783 0.00 . . . . . . A 12 LEU HD23 . 30432 1 109 . 1 1 12 12 LEU CA C 13 54.549 0.00 . . . . . . A 12 LEU CA . 30432 1 110 . 1 1 12 12 LEU CB C 13 39.714 0.00 . . . . . . A 12 LEU CB . 30432 1 111 . 1 1 12 12 LEU N N 15 117.158 0.00 . . . . . . A 12 LEU N . 30432 1 112 . 1 1 13 13 PHE H H 1 8.152 0.00 . . . . . . A 13 PHE H . 30432 1 113 . 1 1 13 13 PHE HA H 1 4.488 0.00 . . . . . . A 13 PHE HA . 30432 1 114 . 1 1 13 13 PHE HB2 H 1 3.239 0.00 . . . . . . A 13 PHE HB2 . 30432 1 115 . 1 1 13 13 PHE HB3 H 1 3.022 0.00 . . . . . . A 13 PHE HB3 . 30432 1 116 . 1 1 13 13 PHE HE2 H 1 7.342 0.00 . . . . . . A 13 PHE HE2 . 30432 1 117 . 1 1 13 13 PHE HZ H 1 7.245 0.00 . . . . . . A 13 PHE HZ . 30432 1 118 . 1 1 13 13 PHE CA C 13 55.987 0.00 . . . . . . A 13 PHE CA . 30432 1 119 . 1 1 13 13 PHE CB C 13 36.470 0.00 . . . . . . A 13 PHE CB . 30432 1 120 . 1 1 13 13 PHE N N 15 115.206 0.00 . . . . . . A 13 PHE N . 30432 1 121 . 1 1 14 14 LEU H H 1 7.804 0.00 . . . . . . A 14 LEU H . 30432 1 122 . 1 1 14 14 LEU HA H 1 4.247 0.00 . . . . . . A 14 LEU HA . 30432 1 123 . 1 1 14 14 LEU HB2 H 1 1.738 0.00 . . . . . . A 14 LEU HB2 . 30432 1 124 . 1 1 14 14 LEU HB3 H 1 1.544 0.00 . . . . . . A 14 LEU HB3 . 30432 1 125 . 1 1 14 14 LEU HG H 1 1.639 0.00 . . . . . . A 14 LEU HG . 30432 1 126 . 1 1 14 14 LEU HD11 H 1 0.859 0.00 . . . . . . A 14 LEU HD11 . 30432 1 127 . 1 1 14 14 LEU HD12 H 1 0.859 0.00 . . . . . . A 14 LEU HD12 . 30432 1 128 . 1 1 14 14 LEU HD13 H 1 0.859 0.00 . . . . . . A 14 LEU HD13 . 30432 1 129 . 1 1 14 14 LEU HD21 H 1 0.839 0.00 . . . . . . A 14 LEU HD21 . 30432 1 130 . 1 1 14 14 LEU HD22 H 1 0.839 0.00 . . . . . . A 14 LEU HD22 . 30432 1 131 . 1 1 14 14 LEU HD23 H 1 0.839 0.00 . . . . . . A 14 LEU HD23 . 30432 1 132 . 1 1 14 14 LEU CA C 13 53.260 0.00 . . . . . . A 14 LEU CA . 30432 1 133 . 1 1 14 14 LEU CB C 13 39.455 0.00 . . . . . . A 14 LEU CB . 30432 1 134 . 1 1 14 14 LEU N N 15 120.441 0.00 . . . . . . A 14 LEU N . 30432 1 135 . 1 1 15 15 ARG H H 1 7.876 0.00 . . . . . . A 15 ARG H . 30432 1 136 . 1 1 15 15 ARG HA H 1 4.161 0.00 . . . . . . A 15 ARG HA . 30432 1 137 . 1 1 15 15 ARG HB2 H 1 1.735 0.00 . . . . . . A 15 ARG HB2 . 30432 1 138 . 1 1 15 15 ARG HB3 H 1 1.671 0.00 . . . . . . A 15 ARG HB3 . 30432 1 139 . 1 1 15 15 ARG HG2 H 1 1.494 0.00 . . . . . . A 15 ARG HG2 . 30432 1 140 . 1 1 15 15 ARG HD2 H 1 2.989 0.00 . . . . . . A 15 ARG HD2 . 30432 1 141 . 1 1 15 15 ARG HE H 1 7.422 0.00 . . . . . . A 15 ARG HE . 30432 1 142 . 1 1 15 15 ARG CA C 13 53.442 0.00 . . . . . . A 15 ARG CA . 30432 1 143 . 1 1 15 15 ARG CB C 13 27.722 0.00 . . . . . . A 15 ARG CB . 30432 1 144 . 1 1 15 15 ARG N N 15 120.724 0.00 . . . . . . A 15 ARG N . 30432 1 145 . 1 1 16 16 LYS H H 1 8.044 0.00 . . . . . . A 16 LYS H . 30432 1 146 . 1 1 16 16 LYS HA H 1 4.218 0.00 . . . . . . A 16 LYS HA . 30432 1 147 . 1 1 16 16 LYS HB2 H 1 1.789 0.00 . . . . . . A 16 LYS HB2 . 30432 1 148 . 1 1 16 16 LYS HB3 H 1 1.667 0.00 . . . . . . A 16 LYS HB3 . 30432 1 149 . 1 1 16 16 LYS HG2 H 1 1.379 0.00 . . . . . . A 16 LYS HG2 . 30432 1 150 . 1 1 16 16 LYS HD2 H 1 1.605 0.00 . . . . . . A 16 LYS HD2 . 30432 1 151 . 1 1 16 16 LYS CA C 13 53.560 0.00 . . . . . . A 16 LYS CA . 30432 1 152 . 1 1 16 16 LYS CB C 13 30.306 0.00 . . . . . . A 16 LYS CB . 30432 1 153 . 1 1 16 16 LYS N N 15 122.204 0.00 . . . . . . A 16 LYS N . 30432 1 154 . 1 1 17 17 LYS H H 1 7.845 0.00 . . . . . . A 17 LYS H . 30432 1 155 . 1 1 17 17 LYS HA H 1 4.054 0.00 . . . . . . A 17 LYS HA . 30432 1 156 . 1 1 17 17 LYS HB3 H 1 1.643 0.00 . . . . . . A 17 LYS HB3 . 30432 1 157 . 1 1 17 17 LYS HG2 H 1 1.332 0.00 . . . . . . A 17 LYS HG2 . 30432 1 158 . 1 1 17 17 LYS HE2 H 1 2.908 0.00 . . . . . . A 17 LYS HE2 . 30432 1 159 . 1 1 17 17 LYS CA C 13 55.142 0.00 . . . . . . A 17 LYS CA . 30432 1 160 . 1 1 17 17 LYS CB C 13 30.971 0.00 . . . . . . A 17 LYS CB . 30432 1 161 . 1 1 17 17 LYS N N 15 128.004 0.00 . . . . . . A 17 LYS N . 30432 1 stop_ save_