################################### # 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 18723 _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' . . . 18723 1 3 '2D 1H-13C HSQC' . . . 18723 1 6 '2D 1H-15N HSQC' . . . 18723 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 1 1 GLY HA2 H 1 3.593 0.010 . 1 . . . A 1 GLY HA2 . 18723 1 2 . 1 1 1 1 GLY HA3 H 1 4.127 0.010 . 1 . . . A 1 GLY HA3 . 18723 1 3 . 1 1 1 1 GLY H H 1 8.599 0.010 . 1 . . . A 1 GLY H1 . 18723 1 4 . 1 1 1 1 GLY CA C 13 45.328 0.010 . 1 . . . A 1 GLY CA . 18723 1 5 . 1 1 1 1 GLY N N 15 104.863 0.010 . 1 . . . A 1 GLY N . 18723 1 6 . 1 1 2 2 PHE H H 1 7.953 0.010 . 1 . . . A 2 PHE H . 18723 1 7 . 1 1 2 2 PHE HA H 1 4.898 0.010 . 1 . . . A 2 PHE HA . 18723 1 8 . 1 1 2 2 PHE HB2 H 1 3.078 0.010 . 1 . . . A 2 PHE HB2 . 18723 1 9 . 1 1 2 2 PHE HB3 H 1 3.184 0.010 . 1 . . . A 2 PHE HB3 . 18723 1 10 . 1 1 2 2 PHE CA C 13 56.864 0.010 . 1 . . . A 2 PHE CA . 18723 1 11 . 1 1 2 2 PHE CB C 13 40.850 0.010 . 1 . . . A 2 PHE CB . 18723 1 12 . 1 1 2 2 PHE N N 15 121.029 0.010 . 1 . . . A 2 PHE N . 18723 1 13 . 1 1 3 3 CYS H H 1 8.741 0.010 . 1 . . . A 3 CYS H . 18723 1 14 . 1 1 3 3 CYS HA H 1 5.374 0.010 . 1 . . . A 3 CYS HA . 18723 1 15 . 1 1 3 3 CYS HB2 H 1 2.590 0.010 . 1 . . . A 3 CYS HB2 . 18723 1 16 . 1 1 3 3 CYS HB3 H 1 2.951 0.010 . 1 . . . A 3 CYS HB3 . 18723 1 17 . 1 1 3 3 CYS CA C 13 55.415 0.010 . 1 . . . A 3 CYS CA . 18723 1 18 . 1 1 3 3 CYS CB C 13 47.259 0.010 . 1 . . . A 3 CYS CB . 18723 1 19 . 1 1 3 3 CYS N N 15 125.277 0.010 . 1 . . . A 3 CYS N . 18723 1 20 . 1 1 4 4 ARG H H 1 8.626 0.010 . 1 . . . A 4 ARG H . 18723 1 21 . 1 1 4 4 ARG HA H 1 4.606 0.010 . 1 . . . A 4 ARG HA . 18723 1 22 . 1 1 4 4 ARG HB2 H 1 1.824 0.010 . 1 . . . A 4 ARG HB2 . 18723 1 23 . 1 1 4 4 ARG HB3 H 1 1.877 0.010 . 1 . . . A 4 ARG HB3 . 18723 1 24 . 1 1 4 4 ARG HD2 H 1 3.208 0.010 . 1 . . . A 4 ARG HD2 . 18723 1 25 . 1 1 4 4 ARG HD3 H 1 3.273 0.010 . 1 . . . A 4 ARG HD3 . 18723 1 26 . 1 1 4 4 ARG CA C 13 55.042 0.010 . 1 . . . A 4 ARG CA . 18723 1 27 . 1 1 4 4 ARG CB C 13 32.493 0.010 . 1 . . . A 4 ARG CB . 18723 1 28 . 1 1 4 4 ARG CD C 13 43.357 0.010 . 1 . . . A 4 ARG CD . 18723 1 29 . 1 1 4 4 ARG N N 15 122.866 0.010 . 1 . . . A 4 ARG N . 18723 1 30 . 1 1 5 5 CYS H H 1 9.070 0.010 . 1 . . . A 5 CYS H . 18723 1 31 . 1 1 5 5 CYS HA H 1 5.489 0.010 . 1 . . . A 5 CYS HA . 18723 1 32 . 1 1 5 5 CYS HB2 H 1 2.635 0.010 . 1 . . . A 5 CYS HB2 . 18723 1 33 . 1 1 5 5 CYS HB3 H 1 3.065 0.010 . 1 . . . A 5 CYS HB3 . 18723 1 34 . 1 1 5 5 CYS CA C 13 55.359 0.010 . 1 . . . A 5 CYS CA . 18723 1 35 . 1 1 5 5 CYS CB C 13 48.035 0.010 . 1 . . . A 5 CYS CB . 18723 1 36 . 1 1 6 6 LEU H H 1 8.696 0.010 . 1 . . . A 6 LEU H . 18723 1 37 . 1 1 6 6 LEU HA H 1 4.718 0.010 . 1 . . . A 6 LEU HA . 18723 1 38 . 1 1 6 6 LEU HB2 H 1 1.814 0.010 . 1 . . . A 6 LEU HB2 . 18723 1 39 . 1 1 6 6 LEU HB3 H 1 1.735 0.010 . 1 . . . A 6 LEU HB3 . 18723 1 40 . 1 1 6 6 LEU HG H 1 1.553 0.010 . 1 . . . A 6 LEU HG . 18723 1 41 . 1 1 6 6 LEU HD11 H 1 0.930 0.010 . 1 . . . A 6 LEU HD11 . 18723 1 42 . 1 1 6 6 LEU HD12 H 1 0.930 0.010 . 1 . . . A 6 LEU HD12 . 18723 1 43 . 1 1 6 6 LEU HD13 H 1 0.930 0.010 . 1 . . . A 6 LEU HD13 . 18723 1 44 . 1 1 6 6 LEU HD21 H 1 0.930 0.010 . 1 . . . A 6 LEU HD21 . 18723 1 45 . 1 1 6 6 LEU HD22 H 1 0.930 0.010 . 1 . . . A 6 LEU HD22 . 18723 1 46 . 1 1 6 6 LEU HD23 H 1 0.930 0.010 . 1 . . . A 6 LEU HD23 . 18723 1 47 . 1 1 6 6 LEU CA C 13 54.396 0.010 . 1 . . . A 6 LEU CA . 18723 1 48 . 1 1 6 6 LEU CB C 13 44.460 0.010 . 1 . . . A 6 LEU CB . 18723 1 49 . 1 1 6 6 LEU N N 15 123.254 0.010 . 1 . . . A 6 LEU N . 18723 1 50 . 1 1 7 7 CYS H H 1 9.111 0.010 . 1 . . . A 7 CYS H . 18723 1 51 . 1 1 7 7 CYS HA H 1 5.571 0.010 . 1 . . . A 7 CYS HA . 18723 1 52 . 1 1 7 7 CYS HB2 H 1 2.895 0.010 . 1 . . . A 7 CYS HB2 . 18723 1 53 . 1 1 7 7 CYS HB3 H 1 2.870 0.010 . 1 . . . A 7 CYS HB3 . 18723 1 54 . 1 1 7 7 CYS CA C 13 55.437 0.010 . 1 . . . A 7 CYS CA . 18723 1 55 . 1 1 7 7 CYS CB C 13 48.035 0.010 . 1 . . . A 7 CYS CB . 18723 1 56 . 1 1 8 8 ARG H H 1 8.686 0.010 . 1 . . . A 8 ARG H . 18723 1 57 . 1 1 8 8 ARG HA H 1 4.522 0.010 . 1 . . . A 8 ARG HA . 18723 1 58 . 1 1 8 8 ARG HB2 H 1 1.814 0.010 . 1 . . . A 8 ARG HB2 . 18723 1 59 . 1 1 8 8 ARG HB3 H 1 1.865 0.010 . 1 . . . A 8 ARG HB3 . 18723 1 60 . 1 1 8 8 ARG HD2 H 1 3.232 0.010 . 1 . . . A 8 ARG HD2 . 18723 1 61 . 1 1 8 8 ARG HD3 H 1 3.228 0.010 . 1 . . . A 8 ARG HD3 . 18723 1 62 . 1 1 8 8 ARG CA C 13 55.655 0.010 . 1 . . . A 8 ARG CA . 18723 1 63 . 1 1 8 8 ARG CB C 13 32.469 0.010 . 1 . . . A 8 ARG CB . 18723 1 64 . 1 1 8 8 ARG CD C 13 43.321 0.010 . 1 . . . A 8 ARG CD . 18723 1 65 . 1 1 8 8 ARG N N 15 123.295 0.010 . 1 . . . A 8 ARG N . 18723 1 66 . 1 1 9 9 ARG H H 1 9.570 0.010 . 1 . . . A 9 ARG H . 18723 1 67 . 1 1 9 9 ARG HA H 1 3.925 0.010 . 1 . . . A 9 ARG HA . 18723 1 68 . 1 1 9 9 ARG HB2 H 1 1.848 0.010 . 1 . . . A 9 ARG HB2 . 18723 1 69 . 1 1 9 9 ARG HB3 H 1 2.098 0.010 . 1 . . . A 9 ARG HB3 . 18723 1 70 . 1 1 9 9 ARG HD2 H 1 3.239 0.010 . 1 . . . A 9 ARG HD2 . 18723 1 71 . 1 1 9 9 ARG HD3 H 1 3.237 0.010 . 1 . . . A 9 ARG HD3 . 18723 1 72 . 1 1 9 9 ARG CA C 13 57.049 0.010 . 1 . . . A 9 ARG CA . 18723 1 73 . 1 1 9 9 ARG CB C 13 28.131 0.010 . 1 . . . A 9 ARG CB . 18723 1 74 . 1 1 9 9 ARG CD C 13 43.163 0.010 . 1 . . . A 9 ARG CD . 18723 1 75 . 1 1 9 9 ARG N N 15 125.074 0.010 . 1 . . . A 9 ARG N . 18723 1 76 . 1 1 10 10 GLY H H 1 8.682 0.010 . 1 . . . A 10 GLY H . 18723 1 77 . 1 1 10 10 GLY HA2 H 1 3.609 0.010 . 1 . . . A 10 GLY HA2 . 18723 1 78 . 1 1 10 10 GLY HA3 H 1 4.180 0.010 . 1 . . . A 10 GLY HA3 . 18723 1 79 . 1 1 10 10 GLY CA C 13 45.318 0.010 . 1 . . . A 10 GLY CA . 18723 1 80 . 1 1 10 10 GLY N N 15 104.449 0.010 . 1 . . . A 10 GLY N . 18723 1 81 . 1 1 11 11 VAL H H 1 7.807 0.010 . 1 . . . A 11 VAL H . 18723 1 82 . 1 1 11 11 VAL HA H 1 4.301 0.010 . 1 . . . A 11 VAL HA . 18723 1 83 . 1 1 11 11 VAL HB H 1 2.139 0.010 . 1 . . . A 11 VAL HB . 18723 1 84 . 1 1 11 11 VAL HG11 H 1 0.945 0.010 . 1 . . . A 11 VAL HG11 . 18723 1 85 . 1 1 11 11 VAL HG12 H 1 0.945 0.010 . 1 . . . A 11 VAL HG12 . 18723 1 86 . 1 1 11 11 VAL HG13 H 1 0.945 0.010 . 1 . . . A 11 VAL HG13 . 18723 1 87 . 1 1 11 11 VAL HG21 H 1 0.945 0.010 . 1 . . . A 11 VAL HG21 . 18723 1 88 . 1 1 11 11 VAL HG22 H 1 0.945 0.010 . 1 . . . A 11 VAL HG22 . 18723 1 89 . 1 1 11 11 VAL HG23 H 1 0.945 0.010 . 1 . . . A 11 VAL HG23 . 18723 1 90 . 1 1 11 11 VAL CA C 13 61.766 0.010 . 1 . . . A 11 VAL CA . 18723 1 91 . 1 1 11 11 VAL CB C 13 33.509 0.010 . 1 . . . A 11 VAL CB . 18723 1 92 . 1 1 11 11 VAL N N 15 121.730 0.010 . 1 . . . A 11 VAL N . 18723 1 93 . 1 1 12 12 CYS H H 1 9.082 0.010 . 1 . . . A 12 CYS H . 18723 1 94 . 1 1 12 12 CYS HA H 1 5.467 0.010 . 1 . . . A 12 CYS HA . 18723 1 95 . 1 1 12 12 CYS HB2 H 1 3.040 0.010 . 1 . . . A 12 CYS HB2 . 18723 1 96 . 1 1 12 12 CYS HB3 H 1 2.765 0.010 . 1 . . . A 12 CYS HB3 . 18723 1 97 . 1 1 12 12 CYS CA C 13 55.302 0.010 . 1 . . . A 12 CYS CA . 18723 1 98 . 1 1 12 12 CYS CB C 13 48.215 0.010 . 1 . . . A 12 CYS CB . 18723 1 99 . 1 1 13 13 ARG H H 1 8.676 0.010 . 1 . . . A 13 ARG H . 18723 1 100 . 1 1 13 13 ARG HA H 1 4.691 0.010 . 1 . . . A 13 ARG HA . 18723 1 101 . 1 1 13 13 ARG HB2 H 1 1.648 0.010 . 1 . . . A 13 ARG HB2 . 18723 1 102 . 1 1 13 13 ARG HB3 H 1 1.731 0.010 . 1 . . . A 13 ARG HB3 . 18723 1 103 . 1 1 13 13 ARG HD2 H 1 3.235 0.010 . 1 . . . A 13 ARG HD2 . 18723 1 104 . 1 1 13 13 ARG HD3 H 1 3.234 0.010 . 1 . . . A 13 ARG HD3 . 18723 1 105 . 1 1 13 13 ARG CA C 13 55.059 0.010 . 1 . . . A 13 ARG CA . 18723 1 106 . 1 1 13 13 ARG CB C 13 32.909 0.010 . 1 . . . A 13 ARG CB . 18723 1 107 . 1 1 13 13 ARG CD C 13 43.177 0.010 . 1 . . . A 13 ARG CD . 18723 1 108 . 1 1 13 13 ARG N N 15 123.309 0.010 . 1 . . . A 13 ARG N . 18723 1 109 . 1 1 14 14 CYS H H 1 9.111 0.010 . 1 . . . A 14 CYS H . 18723 1 110 . 1 1 14 14 CYS HA H 1 5.528 0.010 . 1 . . . A 14 CYS HA . 18723 1 111 . 1 1 14 14 CYS HB2 H 1 2.600 0.010 . 1 . . . A 14 CYS HB2 . 18723 1 112 . 1 1 14 14 CYS HB3 H 1 3.067 0.010 . 1 . . . A 14 CYS HB3 . 18723 1 113 . 1 1 14 14 CYS CA C 13 55.606 0.010 . 1 . . . A 14 CYS CA . 18723 1 114 . 1 1 14 14 CYS CB C 13 48.219 0.010 . 1 . . . A 14 CYS CB . 18723 1 115 . 1 1 15 15 ILE H H 1 8.782 0.010 . 1 . . . A 15 ILE H . 18723 1 116 . 1 1 15 15 ILE HA H 1 4.409 0.010 . 1 . . . A 15 ILE HA . 18723 1 117 . 1 1 15 15 ILE HB H 1 1.831 0.010 . 1 . . . A 15 ILE HB . 18723 1 118 . 1 1 15 15 ILE HG12 H 1 1.169 0.010 . 1 . . . A 15 ILE HG12 . 18723 1 119 . 1 1 15 15 ILE HG13 H 1 1.169 0.010 . 1 . . . A 15 ILE HG13 . 18723 1 120 . 1 1 15 15 ILE HG21 H 1 0.920 0.010 . 1 . . . A 15 ILE HG21 . 18723 1 121 . 1 1 15 15 ILE HG22 H 1 0.920 0.010 . 1 . . . A 15 ILE HG22 . 18723 1 122 . 1 1 15 15 ILE HG23 H 1 0.920 0.010 . 1 . . . A 15 ILE HG23 . 18723 1 123 . 1 1 15 15 ILE HD11 H 1 0.920 0.010 . 1 . . . A 15 ILE HD11 . 18723 1 124 . 1 1 15 15 ILE HD12 H 1 0.920 0.010 . 1 . . . A 15 ILE HD12 . 18723 1 125 . 1 1 15 15 ILE HD13 H 1 0.920 0.010 . 1 . . . A 15 ILE HD13 . 18723 1 126 . 1 1 15 15 ILE CA C 13 60.358 0.010 . 1 . . . A 15 ILE CA . 18723 1 127 . 1 1 15 15 ILE CB C 13 40.460 0.010 . 1 . . . A 15 ILE CB . 18723 1 128 . 1 1 15 15 ILE CG1 C 13 27.431 0.010 . 1 . . . A 15 ILE CG1 . 18723 1 129 . 1 1 15 15 ILE N N 15 123.850 0.010 . 1 . . . A 15 ILE N . 18723 1 130 . 1 1 16 16 CYS H H 1 9.138 0.010 . 1 . . . A 16 CYS H . 18723 1 131 . 1 1 16 16 CYS HA H 1 5.598 0.010 . 1 . . . A 16 CYS HA . 18723 1 132 . 1 1 16 16 CYS HB2 H 1 2.716 0.010 . 1 . . . A 16 CYS HB2 . 18723 1 133 . 1 1 16 16 CYS HB3 H 1 3.109 0.010 . 1 . . . A 16 CYS HB3 . 18723 1 134 . 1 1 16 16 CYS CA C 13 55.471 0.010 . 1 . . . A 16 CYS CA . 18723 1 135 . 1 1 16 16 CYS CB C 13 47.821 0.010 . 1 . . . A 16 CYS CB . 18723 1 136 . 1 1 17 17 THR H H 1 8.804 0.010 . 1 . . . A 17 THR H . 18723 1 137 . 1 1 17 17 THR HA H 1 4.486 0.010 . 1 . . . A 17 THR HA . 18723 1 138 . 1 1 17 17 THR HB H 1 4.155 0.010 . 1 . . . A 17 THR HB . 18723 1 139 . 1 1 17 17 THR HG21 H 1 1.231 0.010 . 1 . . . A 17 THR HG21 . 18723 1 140 . 1 1 17 17 THR HG22 H 1 1.231 0.010 . 1 . . . A 17 THR HG22 . 18723 1 141 . 1 1 17 17 THR HG23 H 1 1.231 0.010 . 1 . . . A 17 THR HG23 . 18723 1 142 . 1 1 17 17 THR CA C 13 61.120 0.010 . 1 . . . A 17 THR CA . 18723 1 143 . 1 1 17 17 THR CB C 13 70.385 0.010 . 1 . . . A 17 THR CB . 18723 1 144 . 1 1 17 17 THR CG2 C 13 21.086 0.010 . 1 . . . A 17 THR CG2 . 18723 1 145 . 1 1 17 17 THR N N 15 118.568 0.010 . 1 . . . A 17 THR N . 18723 1 146 . 1 1 18 18 ARG H H 1 9.404 0.010 . 1 . . . A 18 ARG H . 18723 1 147 . 1 1 18 18 ARG HA H 1 3.937 0.010 . 1 . . . A 18 ARG HA . 18723 1 148 . 1 1 18 18 ARG HB2 H 1 1.944 0.010 . 1 . . . A 18 ARG HB2 . 18723 1 149 . 1 1 18 18 ARG HB3 H 1 2.106 0.010 . 1 . . . A 18 ARG HB3 . 18723 1 150 . 1 1 18 18 ARG HD2 H 1 3.286 0.010 . 1 . . . A 18 ARG HD2 . 18723 1 151 . 1 1 18 18 ARG HD3 H 1 3.282 0.010 . 1 . . . A 18 ARG HD3 . 18723 1 152 . 1 1 18 18 ARG CA C 13 57.366 0.010 . 1 . . . A 18 ARG CA . 18723 1 153 . 1 1 18 18 ARG CB C 13 28.321 0.010 . 1 . . . A 18 ARG CB . 18723 1 154 . 1 1 18 18 ARG CD C 13 43.338 0.010 . 1 . . . A 18 ARG CD . 18723 1 stop_ save_