################################### # 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 34402 _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 NOESY' . . . 34402 1 2 '2D 1H-1H TOCSY' . . . 34402 1 3 '2D 1H-13C HSQC' . . . 34402 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 1 1 GLY HA2 H 1 3.917 0.020 . 2 . . . . A 1 GLY HA2 . 34402 1 2 . 1 1 1 1 GLY HA3 H 1 3.831 0.020 . 2 . . . . A 1 GLY HA3 . 34402 1 3 . 1 1 1 1 GLY CA C 13 43.119 0.400 . 1 . . . . A 1 GLY CA . 34402 1 4 . 1 1 2 2 PHE HA H 1 4.470 0.020 . 1 . . . . A 2 PHE HA . 34402 1 5 . 1 1 2 2 PHE HB2 H 1 3.233 0.020 . 2 . . . . A 2 PHE HB2 . 34402 1 6 . 1 1 2 2 PHE HB3 H 1 3.109 0.020 . 2 . . . . A 2 PHE HB3 . 34402 1 7 . 1 1 2 2 PHE HD1 H 1 7.261 0.020 . 1 . . . . A 2 PHE HD1 . 34402 1 8 . 1 1 2 2 PHE HD2 H 1 7.261 0.020 . 1 . . . . A 2 PHE HD2 . 34402 1 9 . 1 1 2 2 PHE HE1 H 1 7.311 0.020 . 1 . . . . A 2 PHE HE1 . 34402 1 10 . 1 1 2 2 PHE HE2 H 1 7.311 0.020 . 1 . . . . A 2 PHE HE2 . 34402 1 11 . 1 1 2 2 PHE CA C 13 59.620 0.400 . 1 . . . . A 2 PHE CA . 34402 1 12 . 1 1 2 2 PHE CB C 13 39.520 0.400 . 1 . . . . A 2 PHE CB . 34402 1 13 . 1 1 3 3 ILE H H 1 8.601 0.020 . 1 . . . . A 3 ILE H . 34402 1 14 . 1 1 3 3 ILE HA H 1 3.708 0.020 . 1 . . . . A 3 ILE HA . 34402 1 15 . 1 1 3 3 ILE HB H 1 1.984 0.020 . 1 . . . . A 3 ILE HB . 34402 1 16 . 1 1 3 3 ILE HG12 H 1 1.073 0.020 . 2 . . . . A 3 ILE HG12 . 34402 1 17 . 1 1 3 3 ILE HG13 H 1 1.507 0.020 . 2 . . . . A 3 ILE HG13 . 34402 1 18 . 1 1 3 3 ILE HG21 H 1 0.820 0.020 . 1 . . . . A 3 ILE HG21 . 34402 1 19 . 1 1 3 3 ILE HG22 H 1 0.820 0.020 . 1 . . . . A 3 ILE HG22 . 34402 1 20 . 1 1 3 3 ILE HG23 H 1 0.820 0.020 . 1 . . . . A 3 ILE HG23 . 34402 1 21 . 1 1 3 3 ILE HD11 H 1 0.874 0.020 . 1 . . . . A 3 ILE HD11 . 34402 1 22 . 1 1 3 3 ILE HD12 H 1 0.874 0.020 . 1 . . . . A 3 ILE HD12 . 34402 1 23 . 1 1 3 3 ILE HD13 H 1 0.874 0.020 . 1 . . . . A 3 ILE HD13 . 34402 1 24 . 1 1 3 3 ILE CA C 13 63.703 0.400 . 1 . . . . A 3 ILE CA . 34402 1 25 . 1 1 3 3 ILE CB C 13 36.786 0.400 . 1 . . . . A 3 ILE CB . 34402 1 26 . 1 1 3 3 ILE CG1 C 13 28.334 0.400 . 1 . . . . A 3 ILE CG1 . 34402 1 27 . 1 1 3 3 ILE CG2 C 13 17.233 0.400 . 1 . . . . A 3 ILE CG2 . 34402 1 28 . 1 1 3 3 ILE CD1 C 13 12.452 0.400 . 1 . . . . A 3 ILE CD1 . 34402 1 29 . 1 1 4 4 VAL H H 1 8.166 0.020 . 1 . . . . A 4 VAL H . 34402 1 30 . 1 1 4 4 VAL HA H 1 3.643 0.020 . 1 . . . . A 4 VAL HA . 34402 1 31 . 1 1 4 4 VAL HB H 1 2.073 0.020 . 1 . . . . A 4 VAL HB . 34402 1 32 . 1 1 4 4 VAL HG11 H 1 0.982 0.020 . 2 . . . . A 4 VAL HG11 . 34402 1 33 . 1 1 4 4 VAL HG12 H 1 0.982 0.020 . 2 . . . . A 4 VAL HG12 . 34402 1 34 . 1 1 4 4 VAL HG13 H 1 0.982 0.020 . 2 . . . . A 4 VAL HG13 . 34402 1 35 . 1 1 4 4 VAL HG21 H 1 1.040 0.020 . 2 . . . . A 4 VAL HG21 . 34402 1 36 . 1 1 4 4 VAL HG22 H 1 1.040 0.020 . 2 . . . . A 4 VAL HG22 . 34402 1 37 . 1 1 4 4 VAL HG23 H 1 1.040 0.020 . 2 . . . . A 4 VAL HG23 . 34402 1 38 . 1 1 4 4 VAL CA C 13 65.929 0.400 . 1 . . . . A 4 VAL CA . 34402 1 39 . 1 1 4 4 VAL CB C 13 31.269 0.400 . 1 . . . . A 4 VAL CB . 34402 1 40 . 1 1 4 4 VAL CG1 C 13 21.248 0.400 . 2 . . . . A 4 VAL CG1 . 34402 1 41 . 1 1 4 4 VAL CG2 C 13 22.505 0.400 . 2 . . . . A 4 VAL CG2 . 34402 1 42 . 1 1 5 5 LYS H H 1 8.055 0.020 . 1 . . . . A 5 LYS H . 34402 1 43 . 1 1 5 5 LYS HA H 1 3.955 0.020 . 1 . . . . A 5 LYS HA . 34402 1 44 . 1 1 5 5 LYS HB2 H 1 1.835 0.020 . 2 . . . . A 5 LYS HB2 . 34402 1 45 . 1 1 5 5 LYS HB3 H 1 1.798 0.020 . 2 . . . . A 5 LYS HB3 . 34402 1 46 . 1 1 5 5 LYS HG2 H 1 1.356 0.020 . 2 . . . . A 5 LYS HG2 . 34402 1 47 . 1 1 5 5 LYS HG3 H 1 1.504 0.020 . 2 . . . . A 5 LYS HG3 . 34402 1 48 . 1 1 5 5 LYS HD2 H 1 1.633 0.020 . 2 . . . . A 5 LYS HD2 . 34402 1 49 . 1 1 5 5 LYS HD3 H 1 1.633 0.020 . 2 . . . . A 5 LYS HD3 . 34402 1 50 . 1 1 5 5 LYS HE2 H 1 2.922 0.020 . 2 . . . . A 5 LYS HE2 . 34402 1 51 . 1 1 5 5 LYS HE3 H 1 2.922 0.020 . 2 . . . . A 5 LYS HE3 . 34402 1 52 . 1 1 5 5 LYS CA C 13 58.957 0.400 . 1 . . . . A 5 LYS CA . 34402 1 53 . 1 1 5 5 LYS CB C 13 32.062 0.400 . 1 . . . . A 5 LYS CB . 34402 1 54 . 1 1 5 5 LYS CG C 13 24.775 0.400 . 1 . . . . A 5 LYS CG . 34402 1 55 . 1 1 5 5 LYS CD C 13 28.987 0.400 . 1 . . . . A 5 LYS CD . 34402 1 56 . 1 1 5 5 LYS CE C 13 41.629 0.400 . 1 . . . . A 5 LYS CE . 34402 1 57 . 1 1 6 6 ARG H H 1 7.897 0.020 . 1 . . . . A 6 ARG H . 34402 1 58 . 1 1 6 6 ARG HA H 1 4.044 0.020 . 1 . . . . A 6 ARG HA . 34402 1 59 . 1 1 6 6 ARG HB2 H 1 1.765 0.020 . 2 . . . . A 6 ARG HB2 . 34402 1 60 . 1 1 6 6 ARG HB3 H 1 1.765 0.020 . 2 . . . . A 6 ARG HB3 . 34402 1 61 . 1 1 6 6 ARG HG2 H 1 1.507 0.020 . 2 . . . . A 6 ARG HG2 . 34402 1 62 . 1 1 6 6 ARG HG3 H 1 1.441 0.020 . 2 . . . . A 6 ARG HG3 . 34402 1 63 . 1 1 6 6 ARG HD2 H 1 3.057 0.020 . 2 . . . . A 6 ARG HD2 . 34402 1 64 . 1 1 6 6 ARG HD3 H 1 3.057 0.020 . 2 . . . . A 6 ARG HD3 . 34402 1 65 . 1 1 6 6 ARG HE H 1 7.642 0.020 . 1 . . . . A 6 ARG HE . 34402 1 66 . 1 1 6 6 ARG CA C 13 57.173 0.400 . 1 . . . . A 6 ARG CA . 34402 1 67 . 1 1 6 6 ARG CG C 13 26.635 0.400 . 1 . . . . A 6 ARG CG . 34402 1 68 . 1 1 6 6 ARG CD C 13 42.147 0.400 . 1 . . . . A 6 ARG CD . 34402 1 69 . 1 1 7 7 PHE H H 1 8.323 0.020 . 1 . . . . A 7 PHE H . 34402 1 70 . 1 1 7 7 PHE HA H 1 4.240 0.020 . 1 . . . . A 7 PHE HA . 34402 1 71 . 1 1 7 7 PHE HB2 H 1 3.236 0.020 . 2 . . . . A 7 PHE HB2 . 34402 1 72 . 1 1 7 7 PHE HB3 H 1 3.103 0.020 . 2 . . . . A 7 PHE HB3 . 34402 1 73 . 1 1 7 7 PHE HD1 H 1 7.120 0.020 . 1 . . . . A 7 PHE HD1 . 34402 1 74 . 1 1 7 7 PHE HD2 H 1 7.120 0.020 . 1 . . . . A 7 PHE HD2 . 34402 1 75 . 1 1 7 7 PHE HE1 H 1 7.077 0.020 . 1 . . . . A 7 PHE HE1 . 34402 1 76 . 1 1 7 7 PHE HE2 H 1 7.077 0.020 . 1 . . . . A 7 PHE HE2 . 34402 1 77 . 1 1 7 7 PHE CA C 13 60.374 0.400 . 1 . . . . A 7 PHE CA . 34402 1 78 . 1 1 7 7 PHE CB C 13 38.929 0.400 . 1 . . . . A 7 PHE CB . 34402 1 79 . 1 1 8 8 LYS H H 1 8.291 0.020 . 1 . . . . A 8 LYS H . 34402 1 80 . 1 1 8 8 LYS HA H 1 3.847 0.020 . 1 . . . . A 8 LYS HA . 34402 1 81 . 1 1 8 8 LYS HB2 H 1 1.931 0.020 . 2 . . . . A 8 LYS HB2 . 34402 1 82 . 1 1 8 8 LYS HB3 H 1 1.877 0.020 . 2 . . . . A 8 LYS HB3 . 34402 1 83 . 1 1 8 8 LYS HG2 H 1 1.398 0.020 . 2 . . . . A 8 LYS HG2 . 34402 1 84 . 1 1 8 8 LYS HG3 H 1 1.688 0.020 . 2 . . . . A 8 LYS HG3 . 34402 1 85 . 1 1 8 8 LYS HD2 H 1 1.741 0.020 . 2 . . . . A 8 LYS HD2 . 34402 1 86 . 1 1 8 8 LYS HD3 H 1 1.741 0.020 . 2 . . . . A 8 LYS HD3 . 34402 1 87 . 1 1 8 8 LYS HE2 H 1 2.902 0.020 . 2 . . . . A 8 LYS HE2 . 34402 1 88 . 1 1 8 8 LYS HE3 H 1 2.902 0.020 . 2 . . . . A 8 LYS HE3 . 34402 1 89 . 1 1 8 8 LYS CA C 13 59.178 0.400 . 1 . . . . A 8 LYS CA . 34402 1 90 . 1 1 8 8 LYS CB C 13 31.785 0.400 . 1 . . . . A 8 LYS CB . 34402 1 91 . 1 1 8 8 LYS CG C 13 25.467 0.400 . 1 . . . . A 8 LYS CG . 34402 1 92 . 1 1 8 8 LYS CD C 13 29.079 0.400 . 1 . . . . A 8 LYS CD . 34402 1 93 . 1 1 8 8 LYS CE C 13 41.514 0.400 . 1 . . . . A 8 LYS CE . 34402 1 94 . 1 1 9 9 ILE H H 1 7.546 0.020 . 1 . . . . A 9 ILE H . 34402 1 95 . 1 1 9 9 ILE HA H 1 3.848 0.020 . 1 . . . . A 9 ILE HA . 34402 1 96 . 1 1 9 9 ILE HB H 1 1.907 0.020 . 1 . . . . A 9 ILE HB . 34402 1 97 . 1 1 9 9 ILE HG12 H 1 1.201 0.020 . 2 . . . . A 9 ILE HG12 . 34402 1 98 . 1 1 9 9 ILE HG13 H 1 1.636 0.020 . 2 . . . . A 9 ILE HG13 . 34402 1 99 . 1 1 9 9 ILE HG21 H 1 0.896 0.020 . 1 . . . . A 9 ILE HG21 . 34402 1 100 . 1 1 9 9 ILE HG22 H 1 0.896 0.020 . 1 . . . . A 9 ILE HG22 . 34402 1 101 . 1 1 9 9 ILE HG23 H 1 0.896 0.020 . 1 . . . . A 9 ILE HG23 . 34402 1 102 . 1 1 9 9 ILE HD11 H 1 0.837 0.020 . 1 . . . . A 9 ILE HD11 . 34402 1 103 . 1 1 9 9 ILE HD12 H 1 0.837 0.020 . 1 . . . . A 9 ILE HD12 . 34402 1 104 . 1 1 9 9 ILE HD13 H 1 0.837 0.020 . 1 . . . . A 9 ILE HD13 . 34402 1 105 . 1 1 9 9 ILE CA C 13 62.876 0.400 . 1 . . . . A 9 ILE CA . 34402 1 106 . 1 1 9 9 ILE CB C 13 37.997 0.400 . 1 . . . . A 9 ILE CB . 34402 1 107 . 1 1 9 9 ILE CG1 C 13 28.172 0.400 . 1 . . . . A 9 ILE CG1 . 34402 1 108 . 1 1 9 9 ILE CG2 C 13 17.012 0.400 . 1 . . . . A 9 ILE CG2 . 34402 1 109 . 1 1 9 9 ILE CD1 C 13 12.921 0.400 . 1 . . . . A 9 ILE CD1 . 34402 1 110 . 1 1 10 10 LEU H H 1 7.704 0.020 . 1 . . . . A 10 LEU H . 34402 1 111 . 1 1 10 10 LEU HA H 1 4.108 0.020 . 1 . . . . A 10 LEU HA . 34402 1 112 . 1 1 10 10 LEU HB2 H 1 1.758 0.020 . 2 . . . . A 10 LEU HB2 . 34402 1 113 . 1 1 10 10 LEU HB3 H 1 1.596 0.020 . 2 . . . . A 10 LEU HB3 . 34402 1 114 . 1 1 10 10 LEU HG H 1 1.694 0.020 . 1 . . . . A 10 LEU HG . 34402 1 115 . 1 1 10 10 LEU HD11 H 1 0.860 0.020 . 2 . . . . A 10 LEU HD11 . 34402 1 116 . 1 1 10 10 LEU HD12 H 1 0.860 0.020 . 2 . . . . A 10 LEU HD12 . 34402 1 117 . 1 1 10 10 LEU HD13 H 1 0.860 0.020 . 2 . . . . A 10 LEU HD13 . 34402 1 118 . 1 1 10 10 LEU HD21 H 1 0.885 0.020 . 2 . . . . A 10 LEU HD21 . 34402 1 119 . 1 1 10 10 LEU HD22 H 1 0.885 0.020 . 2 . . . . A 10 LEU HD22 . 34402 1 120 . 1 1 10 10 LEU HD23 H 1 0.885 0.020 . 2 . . . . A 10 LEU HD23 . 34402 1 121 . 1 1 10 10 LEU CA C 13 56.713 0.400 . 1 . . . . A 10 LEU CA . 34402 1 122 . 1 1 10 10 LEU CB C 13 42.292 0.400 . 1 . . . . A 10 LEU CB . 34402 1 123 . 1 1 10 10 LEU CG C 13 26.589 0.400 . 1 . . . . A 10 LEU CG . 34402 1 124 . 1 1 10 10 LEU CD1 C 13 23.685 0.400 . 2 . . . . A 10 LEU CD1 . 34402 1 125 . 1 1 10 10 LEU CD2 C 13 24.866 0.400 . 2 . . . . A 10 LEU CD2 . 34402 1 126 . 1 1 11 11 VAL H H 1 7.508 0.020 . 1 . . . . A 11 VAL H . 34402 1 127 . 1 1 11 11 VAL HA H 1 3.987 0.020 . 1 . . . . A 11 VAL HA . 34402 1 128 . 1 1 11 11 VAL HB H 1 2.022 0.020 . 1 . . . . A 11 VAL HB . 34402 1 129 . 1 1 11 11 VAL HG11 H 1 0.751 0.020 . 2 . . . . A 11 VAL HG11 . 34402 1 130 . 1 1 11 11 VAL HG12 H 1 0.751 0.020 . 2 . . . . A 11 VAL HG12 . 34402 1 131 . 1 1 11 11 VAL HG13 H 1 0.751 0.020 . 2 . . . . A 11 VAL HG13 . 34402 1 132 . 1 1 11 11 VAL HG21 H 1 0.764 0.020 . 2 . . . . A 11 VAL HG21 . 34402 1 133 . 1 1 11 11 VAL HG22 H 1 0.764 0.020 . 2 . . . . A 11 VAL HG22 . 34402 1 134 . 1 1 11 11 VAL HG23 H 1 0.764 0.020 . 2 . . . . A 11 VAL HG23 . 34402 1 135 . 1 1 11 11 VAL CA C 13 61.919 0.400 . 1 . . . . A 11 VAL CA . 34402 1 136 . 1 1 11 11 VAL CB C 13 31.682 0.400 . 1 . . . . A 11 VAL CB . 34402 1 137 . 1 1 11 11 VAL CG1 C 13 19.876 0.400 . 2 . . . . A 11 VAL CG1 . 34402 1 138 . 1 1 11 11 VAL CG2 C 13 21.240 0.400 . 2 . . . . A 11 VAL CG2 . 34402 1 stop_ save_