################################### # 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 25129 _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' . . . 25129 1 2 '2D 1H-1H NOESY' . . . 25129 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 SER H H 1 7.889 0.001 . 1 . . . A 1 SER H . 25129 1 2 . 1 1 1 1 SER HA H 1 4.552 0.001 . 1 . . . A 1 SER HA . 25129 1 3 . 1 1 1 1 SER HB2 H 1 3.928 0.002 . 1 . . . A 1 SER HB2 . 25129 1 4 . 1 1 1 1 SER HB3 H 1 3.805 0.001 . 1 . . . A 1 SER HB3 . 25129 1 5 . 1 1 2 2 CYS H H 1 7.947 0.001 . 1 . . . A 2 CYS H . 25129 1 6 . 1 1 2 2 CYS HA H 1 4.583 0.001 . 1 . . . A 2 CYS HA . 25129 1 7 . 1 1 2 2 CYS HB2 H 1 2.929 0.002 . 2 . . . A 2 CYS HB2 . 25129 1 8 . 1 1 2 2 CYS HB3 H 1 2.880 0.002 . 2 . . . A 2 CYS HB3 . 25129 1 9 . 1 1 3 3 GLY H H 1 7.215 0.000 . 1 . . . A 3 GLY H . 25129 1 10 . 1 1 3 3 GLY HA2 H 1 2.865 0.004 . 1 . . . A 3 GLY HA2 . 25129 1 11 . 1 1 3 3 GLY HA3 H 1 3.503 0.001 . 1 . . . A 3 GLY HA3 . 25129 1 12 . 1 1 4 4 GLY H H 1 7.860 0.001 . 1 . . . A 4 GLY H . 25129 1 13 . 1 1 4 4 GLY HA2 H 1 4.356 0.000 . 2 . . . A 4 GLY HA2 . 25129 1 14 . 1 1 4 4 GLY HA3 H 1 3.686 0.001 . 2 . . . A 4 GLY HA3 . 25129 1 15 . 1 1 5 5 SER H H 1 7.954 0.002 . 1 . . . A 5 SER H . 25129 1 16 . 1 1 5 5 SER HA H 1 4.743 0.001 . 1 . . . A 5 SER HA . 25129 1 17 . 1 1 5 5 SER HB2 H 1 4.042 0.001 . 2 . . . A 5 SER HB2 . 25129 1 18 . 1 1 5 5 SER HB3 H 1 3.857 0.001 . 2 . . . A 5 SER HB3 . 25129 1 19 . 1 1 6 6 CYS H H 1 8.675 0.001 . 1 . . . A 6 CYS H . 25129 1 20 . 1 1 6 6 CYS HA H 1 4.354 0.001 . 1 . . . A 6 CYS HA . 25129 1 21 . 1 1 6 6 CYS HB2 H 1 3.221 0.001 . 1 . . . A 6 CYS HB2 . 25129 1 22 . 1 1 6 6 CYS HB3 H 1 3.129 0.001 . 1 . . . A 6 CYS HB3 . 25129 1 23 . 1 1 7 7 PHE H H 1 8.274 0.000 . 1 . . . A 7 PHE H . 25129 1 24 . 1 1 7 7 PHE HA H 1 4.432 0.001 . 1 . . . A 7 PHE HA . 25129 1 25 . 1 1 7 7 PHE HB2 H 1 3.148 0.001 . 2 . . . A 7 PHE HB2 . 25129 1 26 . 1 1 7 7 PHE HB3 H 1 3.066 0.001 . 2 . . . A 7 PHE HB3 . 25129 1 27 . 1 1 7 7 PHE HD1 H 1 7.288 0.001 . 3 . . . A 7 PHE HD1 . 25129 1 28 . 1 1 7 7 PHE HD2 H 1 7.288 0.001 . 3 . . . A 7 PHE HD2 . 25129 1 29 . 1 1 8 8 GLY H H 1 8.181 0.001 . 1 . . . A 8 GLY H . 25129 1 30 . 1 1 8 8 GLY HA2 H 1 3.946 0.008 . 2 . . . A 8 GLY HA2 . 25129 1 31 . 1 1 8 8 GLY HA3 H 1 3.926 0.008 . 2 . . . A 8 GLY HA3 . 25129 1 32 . 1 1 9 9 GLY H H 1 7.766 0.001 . 1 . . . A 9 GLY H . 25129 1 33 . 1 1 9 9 GLY HA2 H 1 3.740 0.002 . 2 . . . A 9 GLY HA2 . 25129 1 34 . 1 1 9 9 GLY HA3 H 1 4.557 0.002 . 2 . . . A 9 GLY HA3 . 25129 1 35 . 1 1 10 10 CYS H H 1 8.933 0.001 . 1 . . . A 10 CYS H . 25129 1 36 . 1 1 10 10 CYS HA H 1 4.954 0.007 . 1 . . . A 10 CYS HA . 25129 1 37 . 1 1 10 10 CYS HB2 H 1 2.742 0.002 . 1 . . . A 10 CYS HB2 . 25129 1 38 . 1 1 10 10 CYS HB3 H 1 2.998 0.002 . 1 . . . A 10 CYS HB3 . 25129 1 39 . 1 1 11 11 TRP H H 1 8.159 0.001 . 1 . . . A 11 TRP H . 25129 1 40 . 1 1 11 11 TRP HA H 1 4.948 0.002 . 1 . . . A 11 TRP HA . 25129 1 41 . 1 1 11 11 TRP HB2 H 1 3.424 0.002 . 2 . . . A 11 TRP HB2 . 25129 1 42 . 1 1 11 11 TRP HB3 H 1 3.177 0.002 . 2 . . . A 11 TRP HB3 . 25129 1 43 . 1 1 11 11 TRP HD1 H 1 7.291 0.002 . 1 . . . A 11 TRP HD1 . 25129 1 44 . 1 1 11 11 TRP HE3 H 1 7.711 0.001 . 1 . . . A 11 TRP HE3 . 25129 1 45 . 1 1 12 12 HYP HA H 1 4.615 0.005 . 1 . . . A 12 HYP HA . 25129 1 46 . 1 1 12 12 HYP HB2 H 1 2.090 0.002 . 1 . . . A 12 HYP HB2 . 25129 1 47 . 1 1 12 12 HYP HB3 H 1 2.090 0.002 . 1 . . . A 12 HYP HB3 . 25129 1 48 . 1 1 12 12 HYP HD22 H 1 3.573 0.002 . 1 . . . A 12 HYP HD22 . 25129 1 49 . 1 1 12 12 HYP HD23 H 1 3.830 0.001 . 1 . . . A 12 HYP HD23 . 25129 1 50 . 1 1 12 12 HYP HG H 1 2.360 0.001 . 1 . . . A 12 HYP HG . 25129 1 51 . 1 1 13 13 GLY H H 1 8.950 0.001 . 1 . . . A 13 GLY H . 25129 1 52 . 1 1 13 13 GLY HA2 H 1 3.747 0.000 . 2 . . . A 13 GLY HA2 . 25129 1 53 . 1 1 13 13 GLY HA3 H 1 4.425 0.002 . 2 . . . A 13 GLY HA3 . 25129 1 54 . 1 1 14 14 CYS H H 1 8.409 0.001 . 1 . . . A 14 CYS H . 25129 1 55 . 1 1 14 14 CYS HA H 1 5.208 0.003 . 1 . . . A 14 CYS HA . 25129 1 56 . 1 1 14 14 CYS HB2 H 1 3.709 0.002 . 1 . . . A 14 CYS HB2 . 25129 1 57 . 1 1 14 14 CYS HB3 H 1 3.054 0.003 . 1 . . . A 14 CYS HB3 . 25129 1 58 . 1 1 15 15 SER H H 1 9.120 0.001 . 1 . . . A 15 SER H . 25129 1 59 . 1 1 15 15 SER HA H 1 4.858 0.001 . 1 . . . A 15 SER HA . 25129 1 60 . 1 1 15 15 SER HB2 H 1 3.790 0.003 . 2 . . . A 15 SER HB2 . 25129 1 61 . 1 1 15 15 SER HB3 H 1 3.877 0.001 . 2 . . . A 15 SER HB3 . 25129 1 62 . 1 1 16 16 CYS H H 1 9.014 0.001 . 1 . . . A 16 CYS H . 25129 1 63 . 1 1 16 16 CYS HA H 1 5.038 0.001 . 1 . . . A 16 CYS HA . 25129 1 64 . 1 1 16 16 CYS HB2 H 1 3.089 0.001 . 1 . . . A 16 CYS HB2 . 25129 1 65 . 1 1 16 16 CYS HB3 H 1 3.235 0.002 . 1 . . . A 16 CYS HB3 . 25129 1 66 . 1 1 17 17 TYR H H 1 9.557 0.000 . 1 . . . A 17 TYR H . 25129 1 67 . 1 1 17 17 TYR HA H 1 4.639 0.003 . 1 . . . A 17 TYR HA . 25129 1 68 . 1 1 17 17 TYR HB2 H 1 2.724 0.002 . 2 . . . A 17 TYR HB2 . 25129 1 69 . 1 1 17 17 TYR HB3 H 1 2.878 0.002 . 2 . . . A 17 TYR HB3 . 25129 1 70 . 1 1 17 17 TYR HD1 H 1 7.394 0.002 . 3 . . . A 17 TYR HD1 . 25129 1 71 . 1 1 17 17 TYR HD2 H 1 7.394 0.002 . 3 . . . A 17 TYR HD2 . 25129 1 72 . 1 1 17 17 TYR HE1 H 1 6.874 0.001 . 3 . . . A 17 TYR HE1 . 25129 1 73 . 1 1 17 17 TYR HE2 H 1 6.874 0.001 . 3 . . . A 17 TYR HE2 . 25129 1 74 . 1 1 18 18 ALA H H 1 8.781 0.002 . 1 . . . A 18 ALA H . 25129 1 75 . 1 1 18 18 ALA HA H 1 3.820 0.001 . 1 . . . A 18 ALA HA . 25129 1 76 . 1 1 18 18 ALA HB1 H 1 1.186 0.001 . 1 . . . A 18 ALA HB1 . 25129 1 77 . 1 1 18 18 ALA HB2 H 1 1.186 0.001 . 1 . . . A 18 ALA HB2 . 25129 1 78 . 1 1 18 18 ALA HB3 H 1 1.186 0.001 . 1 . . . A 18 ALA HB3 . 25129 1 79 . 1 1 19 19 ARG H H 1 8.533 0.001 . 1 . . . A 19 ARG H . 25129 1 80 . 1 1 19 19 ARG HA H 1 3.851 0.002 . 1 . . . A 19 ARG HA . 25129 1 81 . 1 1 19 19 ARG HB2 H 1 2.185 0.001 . 2 . . . A 19 ARG HB2 . 25129 1 82 . 1 1 19 19 ARG HB3 H 1 2.185 0.001 . 2 . . . A 19 ARG HB3 . 25129 1 83 . 1 1 19 19 ARG HG2 H 1 1.591 0.004 . 2 . . . A 19 ARG HG2 . 25129 1 84 . 1 1 19 19 ARG HG3 H 1 1.591 0.004 . 2 . . . A 19 ARG HG3 . 25129 1 85 . 1 1 19 19 ARG HD2 H 1 3.268 0.002 . 2 . . . A 19 ARG HD2 . 25129 1 86 . 1 1 19 19 ARG HD3 H 1 3.268 0.002 . 2 . . . A 19 ARG HD3 . 25129 1 87 . 1 1 19 19 ARG HE H 1 7.247 0.005 . 1 . . . A 19 ARG HE . 25129 1 88 . 1 1 20 20 THR H H 1 8.239 0.001 . 1 . . . A 20 THR H . 25129 1 89 . 1 1 20 20 THR HA H 1 4.769 0.000 . 1 . . . A 20 THR HA . 25129 1 90 . 1 1 20 20 THR HB H 1 4.196 0.003 . 1 . . . A 20 THR HB . 25129 1 91 . 1 1 20 20 THR HG21 H 1 1.191 0.003 . 1 . . . A 20 THR HG21 . 25129 1 92 . 1 1 20 20 THR HG22 H 1 1.191 0.003 . 1 . . . A 20 THR HG22 . 25129 1 93 . 1 1 20 20 THR HG23 H 1 1.191 0.003 . 1 . . . A 20 THR HG23 . 25129 1 94 . 1 1 21 21 CYS H H 1 8.569 0.001 . 1 . . . A 21 CYS H . 25129 1 95 . 1 1 21 21 CYS HA H 1 5.185 0.001 . 1 . . . A 21 CYS HA . 25129 1 96 . 1 1 21 21 CYS HB2 H 1 2.721 0.003 . 1 . . . A 21 CYS HB2 . 25129 1 97 . 1 1 21 21 CYS HB3 H 1 2.595 0.002 . 1 . . . A 21 CYS HB3 . 25129 1 98 . 1 1 22 22 PHE H H 1 9.600 0.002 . 1 . . . A 22 PHE H . 25129 1 99 . 1 1 22 22 PHE HA H 1 5.079 0.003 . 1 . . . A 22 PHE HA . 25129 1 100 . 1 1 22 22 PHE HB2 H 1 2.949 0.003 . 2 . . . A 22 PHE HB2 . 25129 1 101 . 1 1 22 22 PHE HB3 H 1 3.203 0.001 . 2 . . . A 22 PHE HB3 . 25129 1 102 . 1 1 22 22 PHE HD1 H 1 7.120 0.002 . 3 . . . A 22 PHE HD1 . 25129 1 103 . 1 1 22 22 PHE HD2 H 1 7.120 0.002 . 3 . . . A 22 PHE HD2 . 25129 1 104 . 1 1 23 23 ARG H H 1 8.563 0.001 . 1 . . . A 23 ARG H . 25129 1 105 . 1 1 23 23 ARG HA H 1 4.396 0.003 . 1 . . . A 23 ARG HA . 25129 1 106 . 1 1 23 23 ARG HB2 H 1 2.122 0.002 . 1 . . . A 23 ARG HB2 . 25129 1 107 . 1 1 23 23 ARG HB3 H 1 1.846 0.004 . 1 . . . A 23 ARG HB3 . 25129 1 108 . 1 1 23 23 ARG HG2 H 1 1.554 0.002 . 2 . . . A 23 ARG HG2 . 25129 1 109 . 1 1 23 23 ARG HG3 H 1 1.671 0.001 . 2 . . . A 23 ARG HG3 . 25129 1 110 . 1 1 23 23 ARG HD2 H 1 3.242 0.002 . 2 . . . A 23 ARG HD2 . 25129 1 111 . 1 1 23 23 ARG HD3 H 1 3.242 0.002 . 2 . . . A 23 ARG HD3 . 25129 1 112 . 1 1 23 23 ARG HE H 1 7.180 0.001 . 1 . . . A 23 ARG HE . 25129 1 113 . 1 1 24 24 ASP H H 1 9.081 0.001 . 1 . . . A 24 ASP H . 25129 1 114 . 1 1 24 24 ASP HA H 1 4.371 0.002 . 1 . . . A 24 ASP HA . 25129 1 115 . 1 1 24 24 ASP HB2 H 1 2.759 0.001 . 2 . . . A 24 ASP HB2 . 25129 1 116 . 1 1 24 24 ASP HB3 H 1 2.924 0.001 . 2 . . . A 24 ASP HB3 . 25129 1 117 . 1 1 25 25 GLY H H 1 8.638 0.002 . 1 . . . A 25 GLY H . 25129 1 118 . 1 1 25 25 GLY HA2 H 1 3.713 0.001 . 2 . . . A 25 GLY HA2 . 25129 1 119 . 1 1 25 25 GLY HA3 H 1 4.242 0.001 . 2 . . . A 25 GLY HA3 . 25129 1 120 . 1 1 26 26 LEU H H 1 8.042 0.002 . 1 . . . A 26 LEU H . 25129 1 121 . 1 1 26 26 LEU HA H 1 5.020 0.002 . 1 . . . A 26 LEU HA . 25129 1 122 . 1 1 26 26 LEU HB2 H 1 1.653 0.001 . 2 . . . A 26 LEU HB2 . 25129 1 123 . 1 1 26 26 LEU HB3 H 1 1.653 0.001 . 2 . . . A 26 LEU HB3 . 25129 1 124 . 1 1 26 26 LEU HG H 1 1.722 0.003 . 1 . . . A 26 LEU HG . 25129 1 125 . 1 1 26 26 LEU HD11 H 1 1.014 0.003 . 2 . . . A 26 LEU HD11 . 25129 1 126 . 1 1 26 26 LEU HD12 H 1 1.014 0.003 . 2 . . . A 26 LEU HD12 . 25129 1 127 . 1 1 26 26 LEU HD13 H 1 1.014 0.003 . 2 . . . A 26 LEU HD13 . 25129 1 128 . 1 1 26 26 LEU HD21 H 1 1.014 0.003 . 2 . . . A 26 LEU HD21 . 25129 1 129 . 1 1 26 26 LEU HD22 H 1 1.014 0.003 . 2 . . . A 26 LEU HD22 . 25129 1 130 . 1 1 26 26 LEU HD23 H 1 1.014 0.003 . 2 . . . A 26 LEU HD23 . 25129 1 131 . 1 1 27 27 PRO HA H 1 4.434 0.002 . 1 . . . A 27 PRO HA . 25129 1 132 . 1 1 27 27 PRO HB2 H 1 1.967 0.002 . 2 . . . A 27 PRO HB2 . 25129 1 133 . 1 1 27 27 PRO HB3 H 1 1.967 0.002 . 2 . . . A 27 PRO HB3 . 25129 1 134 . 1 1 27 27 PRO HG2 H 1 2.115 0.001 . 2 . . . A 27 PRO HG2 . 25129 1 135 . 1 1 27 27 PRO HG3 H 1 2.030 0.002 . 2 . . . A 27 PRO HG3 . 25129 1 136 . 1 1 27 27 PRO HD2 H 1 3.790 0.002 . 2 . . . A 27 PRO HD2 . 25129 1 137 . 1 1 27 27 PRO HD3 H 1 3.790 0.002 . 2 . . . A 27 PRO HD3 . 25129 1 stop_ save_