################################### # 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 17990 _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' . . . 17990 1 2 '2D 1H-1H NOESY' . . . 17990 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 LYS HA H 1 4.464 0.001 . 1 1 . . A 1 LYS HA . 17990 1 2 . 1 1 1 1 LYS HB2 H 1 1.899 0.064 . 2 1 . . A 1 LYS HB2 . 17990 1 3 . 1 1 1 1 LYS HB3 H 1 1.723 0.064 . 2 1 . . A 1 LYS HB3 . 17990 1 4 . 1 1 1 1 LYS HG2 H 1 1.402 0.002 . 2 1 . . A 1 LYS HG2 . 17990 1 5 . 1 1 1 1 LYS HG3 H 1 1.402 0.002 . 2 1 . . A 1 LYS HG3 . 17990 1 6 . 1 1 1 1 LYS HD2 H 1 1.564 0.003 . 1 1 . . A 1 LYS HD2 . 17990 1 7 . 1 1 1 1 LYS HD3 H 1 1.564 0.003 . 1 1 . . A 1 LYS HD3 . 17990 1 8 . 1 1 1 1 LYS H H 1 7.292 0.000 . 1 1 . . A 1 LYS H1 . 17990 1 9 . 1 1 1 1 LYS CA C 13 63.39 0.000 . 1 1 . . A 1 LYS CA . 17990 1 10 . 1 1 2 2 LEU H H 1 8.708 0.002 . 1 1 . . A 2 LEU H . 17990 1 11 . 1 1 2 2 LEU HA H 1 4.286 0.001 . 1 1 . . A 2 LEU HA . 17990 1 12 . 1 1 2 2 LEU HB2 H 1 1.765 0.043 . 1 1 . . A 2 LEU HB2 . 17990 1 13 . 1 1 2 2 LEU HB3 H 1 1.765 0.043 . 1 1 . . A 2 LEU HB3 . 17990 1 14 . 1 1 2 2 LEU HG H 1 1.673 0.000 . 1 1 . . A 2 LEU HG . 17990 1 15 . 1 1 2 2 LEU HD11 H 1 0.928 0.027 . 2 1 . . A 2 LEU HD11 . 17990 1 16 . 1 1 2 2 LEU HD12 H 1 0.928 0.027 . 2 1 . . A 2 LEU HD12 . 17990 1 17 . 1 1 2 2 LEU HD13 H 1 0.928 0.027 . 2 1 . . A 2 LEU HD13 . 17990 1 18 . 1 1 2 2 LEU HD21 H 1 0.986 0.027 . 2 1 . . A 2 LEU HD21 . 17990 1 19 . 1 1 2 2 LEU HD22 H 1 0.986 0.027 . 2 1 . . A 2 LEU HD22 . 17990 1 20 . 1 1 2 2 LEU HD23 H 1 0.986 0.027 . 2 1 . . A 2 LEU HD23 . 17990 1 21 . 1 1 2 2 LEU CA C 13 57.14 0.000 . 1 1 . . A 2 LEU CA . 17990 1 22 . 1 1 3 3 GLY H H 1 8.955 0.002 . 1 1 . . A 3 GLY H . 17990 1 23 . 1 1 3 3 GLY HA2 H 1 3.794 0.091 . 2 1 . . A 3 GLY HA2 . 17990 1 24 . 1 1 3 3 GLY HA3 H 1 3.984 0.091 . 2 1 . . A 3 GLY HA3 . 17990 1 25 . 1 1 3 3 GLY CA C 13 44.35 0.000 . 1 1 . . A 3 GLY CA . 17990 1 26 . 1 1 4 4 PHE H H 1 7.852 0.002 . 1 1 . . A 4 PHE H . 17990 1 27 . 1 1 4 4 PHE HA H 1 4.297 0.006 . 1 1 . . A 4 PHE HA . 17990 1 28 . 1 1 4 4 PHE HB2 H 1 2.824 0.177 . 2 1 . . A 4 PHE HB2 . 17990 1 29 . 1 1 4 4 PHE HB3 H 1 3.178 0.177 . 2 1 . . A 4 PHE HB3 . 17990 1 30 . 1 1 4 4 PHE HD1 H 1 6.727 0.003 . 3 1 . . A 4 PHE HD1 . 17990 1 31 . 1 1 4 4 PHE HD2 H 1 6.727 0.003 . 3 1 . . A 4 PHE HD2 . 17990 1 32 . 1 1 4 4 PHE HE1 H 1 7.095 0.004 . 3 1 . . A 4 PHE HE1 . 17990 1 33 . 1 1 4 4 PHE HE2 H 1 7.095 0.004 . 3 1 . . A 4 PHE HE2 . 17990 1 34 . 1 1 4 4 PHE CA C 13 60.13 0.000 . 1 1 . . A 4 PHE CA . 17990 1 35 . 1 1 5 5 PHE H H 1 7.629 0.002 . 1 1 . . A 5 PHE H . 17990 1 36 . 1 1 5 5 PHE HA H 1 4.142 0.003 . 1 1 . . A 5 PHE HA . 17990 1 37 . 1 1 5 5 PHE HB2 H 1 3.061 0.005 . 1 1 . . A 5 PHE HB2 . 17990 1 38 . 1 1 5 5 PHE HB3 H 1 3.061 0.005 . 1 1 . . A 5 PHE HB3 . 17990 1 39 . 1 1 5 5 PHE HD1 H 1 7.322 0.005 . 3 1 . . A 5 PHE HD1 . 17990 1 40 . 1 1 5 5 PHE HD2 H 1 7.322 0.005 . 3 1 . . A 5 PHE HD2 . 17990 1 41 . 1 1 5 5 PHE HE1 H 1 7.355 0.002 . 3 1 . . A 5 PHE HE1 . 17990 1 42 . 1 1 5 5 PHE HE2 H 1 7.355 0.002 . 3 1 . . A 5 PHE HE2 . 17990 1 43 . 1 1 5 5 PHE CA C 13 60.95 0.000 . 1 1 . . A 5 PHE CA . 17990 1 44 . 1 1 6 6 LYS H H 1 7.856 0.002 . 1 1 . . A 6 LYS H . 17990 1 45 . 1 1 6 6 LYS HA H 1 4.047 0.011 . 1 1 . . A 6 LYS HA . 17990 1 46 . 1 1 6 6 LYS HG2 H 1 1.402 0.001 . 2 1 . . A 6 LYS HG2 . 17990 1 47 . 1 1 6 6 LYS HG3 H 1 1.402 0.001 . 2 1 . . A 6 LYS HG3 . 17990 1 48 . 1 1 6 6 LYS HD2 H 1 1.540 0.002 . 2 1 . . A 6 LYS HD2 . 17990 1 49 . 1 1 6 6 LYS HD3 H 1 1.540 0.002 . 2 1 . . A 6 LYS HD3 . 17990 1 50 . 1 1 6 6 LYS CA C 13 58.35 0.000 . 1 1 . . A 6 LYS CA . 17990 1 51 . 1 1 7 7 ARG H H 1 8.164 0.004 . 1 1 . . A 7 ARG H . 17990 1 52 . 1 1 7 7 ARG HA H 1 4.043 0.007 . 1 1 . . A 7 ARG HA . 17990 1 53 . 1 1 7 7 ARG HB2 H 1 1.822 0.003 . 2 1 . . A 7 ARG HB2 . 17990 1 54 . 1 1 7 7 ARG HB3 H 1 1.822 0.003 . 2 1 . . A 7 ARG HB3 . 17990 1 55 . 1 1 7 7 ARG HG2 H 1 1.615 0.005 . 2 1 . . A 7 ARG HG2 . 17990 1 56 . 1 1 7 7 ARG HG3 H 1 1.615 0.005 . 2 1 . . A 7 ARG HG3 . 17990 1 57 . 1 1 7 7 ARG HD2 H 1 3.174 0.007 . 2 1 . . A 7 ARG HD2 . 17990 1 58 . 1 1 7 7 ARG HD3 H 1 3.174 0.007 . 2 1 . . A 7 ARG HD3 . 17990 1 59 . 1 1 7 7 ARG HE H 1 7.453 0.000 . 1 1 . . A 7 ARG HE . 17990 1 60 . 1 1 7 7 ARG CA C 13 58.57 0.000 . 1 1 . . A 7 ARG CA . 17990 1 61 . 1 1 8 8 GLN H H 1 7.941 0.006 . 1 1 . . A 8 GLN H . 17990 1 62 . 1 1 8 8 GLN HA H 1 4.138 0.003 . 1 1 . . A 8 GLN HA . 17990 1 63 . 1 1 8 8 GLN HB2 H 1 2.050 0.094 . 2 1 . . A 8 GLN HB2 . 17990 1 64 . 1 1 8 8 GLN HB3 H 1 2.050 0.094 . 2 1 . . A 8 GLN HB3 . 17990 1 65 . 1 1 8 8 GLN HG2 H 1 2.298 0.000 . 2 1 . . A 8 GLN HG2 . 17990 1 66 . 1 1 8 8 GLN HG3 H 1 2.298 0.000 . 2 1 . . A 8 GLN HG3 . 17990 1 67 . 1 1 8 8 GLN CA C 13 57.09 0.000 . 1 1 . . A 8 GLN CA . 17990 1 68 . 1 1 9 9 TYR H H 1 8.148 0.005 . 1 1 . . A 9 TYR H . 17990 1 69 . 1 1 9 9 TYR HA H 1 4.148 0.005 . 1 1 . . A 9 TYR HA . 17990 1 70 . 1 1 9 9 TYR HB2 H 1 2.972 0.069 . 2 1 . . A 9 TYR HB2 . 17990 1 71 . 1 1 9 9 TYR HB3 H 1 3.110 0.069 . 2 1 . . A 9 TYR HB3 . 17990 1 72 . 1 1 9 9 TYR HD1 H 1 6.959 0.004 . 3 1 . . A 9 TYR HD1 . 17990 1 73 . 1 1 9 9 TYR HD2 H 1 6.959 0.004 . 3 1 . . A 9 TYR HD2 . 17990 1 74 . 1 1 9 9 TYR HE1 H 1 6.751 0.003 . 3 1 . . A 9 TYR HE1 . 17990 1 75 . 1 1 9 9 TYR HE2 H 1 6.751 0.003 . 3 1 . . A 9 TYR HE2 . 17990 1 76 . 1 1 9 9 TYR CA C 13 60.92 0.000 . 1 1 . . A 9 TYR CA . 17990 1 77 . 1 1 10 10 LYS H H 1 7.971 0.003 . 1 1 . . A 10 LYS H . 17990 1 78 . 1 1 10 10 LYS HA H 1 3.878 0.004 . 1 1 . . A 10 LYS HA . 17990 1 79 . 1 1 10 10 LYS HB2 H 1 1.869 0.005 . 2 1 . . A 10 LYS HB2 . 17990 1 80 . 1 1 10 10 LYS HB3 H 1 1.869 0.005 . 2 1 . . A 10 LYS HB3 . 17990 1 81 . 1 1 10 10 LYS HG2 H 1 1.437 0.044 . 2 1 . . A 10 LYS HG2 . 17990 1 82 . 1 1 10 10 LYS HG3 H 1 1.437 0.044 . 2 1 . . A 10 LYS HG3 . 17990 1 83 . 1 1 10 10 LYS HD2 H 1 1.675 0.003 . 2 1 . . A 10 LYS HD2 . 17990 1 84 . 1 1 10 10 LYS HD3 H 1 1.675 0.003 . 2 1 . . A 10 LYS HD3 . 17990 1 85 . 1 1 10 10 LYS CA C 13 63.72 0.000 . 1 1 . . A 10 LYS CA . 17990 1 86 . 1 1 11 11 ASP H H 1 8.133 0.002 . 1 1 . . A 11 ASP H . 17990 1 87 . 1 1 11 11 ASP HA H 1 4.446 0.005 . 1 1 . . A 11 ASP HA . 17990 1 88 . 1 1 11 11 ASP HB2 H 1 2.676 0.005 . 2 1 . . A 11 ASP HB2 . 17990 1 89 . 1 1 11 11 ASP HB3 H 1 2.676 0.005 . 2 1 . . A 11 ASP HB3 . 17990 1 90 . 1 1 11 11 ASP CA C 13 55.09 0.000 . 1 1 . . A 11 ASP CA . 17990 1 91 . 1 1 12 12 MET H H 1 7.980 0.003 . 5 1 . . A 12 MET H . 17990 1 92 . 1 1 12 12 MET HA H 1 4.256 0.003 . 5 1 . . A 12 MET HA . 17990 1 93 . 1 1 12 12 MET HB2 H 1 2.042 0.022 . 5 1 . . A 12 MET HB2 . 17990 1 94 . 1 1 12 12 MET HB3 H 1 2.086 0.022 . 5 1 . . A 12 MET HB3 . 17990 1 95 . 1 1 12 12 MET HG2 H 1 2.560 0.034 . 5 1 . . A 12 MET HG2 . 17990 1 96 . 1 1 12 12 MET HG3 H 1 2.560 0.034 . 5 1 . . A 12 MET HG3 . 17990 1 97 . 1 1 12 12 MET CA C 13 57.39 0.000 . 5 1 . . A 12 MET CA . 17990 1 98 . 1 1 13 13 MET H H 1 7.980 0.003 . 5 1 . . A 13 MET H . 17990 1 99 . 1 1 13 13 MET HA H 1 4.256 0.004 . 5 1 . . A 13 MET HA . 17990 1 100 . 1 1 13 13 MET HB2 H 1 2.042 0.022 . 5 1 . . A 13 MET HB2 . 17990 1 101 . 1 1 13 13 MET HB3 H 1 2.086 0.022 . 5 1 . . A 13 MET HB3 . 17990 1 102 . 1 1 13 13 MET HG2 H 1 2.560 0.034 . 5 1 . . A 13 MET HG2 . 17990 1 103 . 1 1 13 13 MET HG3 H 1 2.560 0.034 . 5 1 . . A 13 MET HG3 . 17990 1 104 . 1 1 13 13 MET CA C 13 57.39 0.000 . 5 1 . . A 13 MET CA . 17990 1 105 . 1 1 14 14 SER CA C 13 58.62 0.000 . 1 1 . . A 14 SEP CA . 17990 1 106 . 1 1 14 14 SER H H 1 7.756 0.003 . 1 1 . . A 14 SEP H . 17990 1 107 . 1 1 14 14 SER HA H 1 4.386 0.003 . 1 1 . . A 14 SEP HA . 17990 1 108 . 1 1 14 14 SER HB2 H 1 3.906 0.000 . 1 1 . . A 14 SEP HB2 . 17990 1 109 . 1 1 14 14 SER HB3 H 1 3.906 0.000 . 1 1 . . A 14 SEP HB3 . 17990 1 110 . 1 1 15 15 GLU H H 1 8.309 0.002 . 1 1 . . A 15 GLU H . 17990 1 111 . 1 1 15 15 GLU HA H 1 4.323 0.004 . 1 1 . . A 15 GLU HA . 17990 1 112 . 1 1 15 15 GLU HB2 H 1 1.947 0.069 . 2 1 . . A 15 GLU HB2 . 17990 1 113 . 1 1 15 15 GLU HB3 H 1 2.096 0.069 . 2 1 . . A 15 GLU HB3 . 17990 1 114 . 1 1 15 15 GLU HG2 H 1 2.308 0.006 . 2 1 . . A 15 GLU HG2 . 17990 1 115 . 1 1 15 15 GLU HG3 H 1 2.308 0.006 . 2 1 . . A 15 GLU HG3 . 17990 1 116 . 1 1 15 15 GLU CA C 13 56.35 0.000 . 1 1 . . A 15 GLU CA . 17990 1 117 . 1 1 16 16 GLY H H 1 8.375 0.002 . 1 1 . . A 16 GLY H . 17990 1 118 . 1 1 16 16 GLY HA2 H 1 3.962 0.002 . 2 1 . . A 16 GLY HA2 . 17990 1 119 . 1 1 16 16 GLY HA3 H 1 3.962 0.002 . 2 1 . . A 16 GLY HA3 . 17990 1 120 . 1 1 16 16 GLY CA C 13 44.49 0.000 . 1 1 . . A 16 GLY CA . 17990 1 121 . 1 1 17 17 GLY H H 1 8.046 0.003 . 1 1 . . A 17 GLY H . 17990 1 122 . 1 1 17 17 GLY HA2 H 1 4.158 0.000 . 2 1 . . A 17 GLY HA2 . 17990 1 123 . 1 1 17 17 GLY HA3 H 1 4.158 0.000 . 2 1 . . A 17 GLY HA3 . 17990 1 124 . 1 1 17 17 GLY CA C 13 44.30 0.000 . 1 1 . . A 17 GLY CA . 17990 1 125 . 1 1 18 18 PRO HB2 H 1 2.300 0.031 . 1 1 . . A 18 PRO HB2 . 17990 1 126 . 1 1 18 18 PRO HB3 H 1 2.240 0.031 . 1 1 . . A 18 PRO HB3 . 17990 1 127 . 1 1 18 18 PRO HD2 H 1 3.635 0.003 . 2 1 . . A 18 PRO HD2 . 17990 1 128 . 1 1 18 18 PRO HD3 H 1 3.635 0.003 . 2 1 . . A 18 PRO HD3 . 17990 1 129 . 1 1 19 19 PRO HA H 1 4.428 0.004 . 1 1 . . A 19 PRO HA . 17990 1 130 . 1 1 19 19 PRO HB2 H 1 2.270 0.000 . 2 1 . . A 19 PRO HB2 . 17990 1 131 . 1 1 19 19 PRO HB3 H 1 2.270 0.000 . 2 1 . . A 19 PRO HB3 . 17990 1 132 . 1 1 19 19 PRO CA C 13 63.28 0.000 . 1 1 . . A 19 PRO CA . 17990 1 133 . 1 1 20 20 GLY H H 1 8.415 0.001 . 1 1 . . A 20 GLY H . 17990 1 134 . 1 1 20 20 GLY HA2 H 1 3.894 0.003 . 2 1 . . A 20 GLY HA2 . 17990 1 135 . 1 1 20 20 GLY HA3 H 1 3.894 0.003 . 2 1 . . A 20 GLY HA3 . 17990 1 136 . 1 1 20 20 GLY CA C 13 45.15 0.000 . 1 1 . . A 20 GLY CA . 17990 1 137 . 1 1 21 21 ALA H H 1 8.002 0.002 . 1 1 . . A 21 ALA H . 17990 1 138 . 1 1 21 21 ALA HA H 1 4.320 0.007 . 1 1 . . A 21 ALA HA . 17990 1 139 . 1 1 21 21 ALA HB1 H 1 1.341 0.000 . 1 1 . . A 21 ALA HB1 . 17990 1 140 . 1 1 21 21 ALA HB2 H 1 1.341 0.000 . 1 1 . . A 21 ALA HB2 . 17990 1 141 . 1 1 21 21 ALA HB3 H 1 1.341 0.000 . 1 1 . . A 21 ALA HB3 . 17990 1 142 . 1 1 21 21 ALA CA C 13 52.02 0.000 . 1 1 . . A 21 ALA CA . 17990 1 143 . 1 1 22 22 GLU H H 1 8.318 0.004 . 1 1 . . A 22 GLU H . 17990 1 144 . 1 1 22 22 GLU HA H 1 4.562 0.000 . 1 1 . . A 22 GLU HA . 17990 1 145 . 1 1 22 22 GLU HB2 H 1 1.873 0.059 . 2 1 . . A 22 GLU HB2 . 17990 1 146 . 1 1 22 22 GLU HB3 H 1 2.024 0.059 . 2 1 . . A 22 GLU HB3 . 17990 1 147 . 1 1 22 22 GLU CA C 13 54.32 0.000 . 1 1 . . A 22 GLU CA . 17990 1 148 . 1 1 24 24 GLN H H 1 7.795 0.002 . 1 1 . . A 24 GLN H . 17990 1 149 . 1 1 24 24 GLN HA H 1 4.466 0.000 . 1 1 . . A 24 GLN HA . 17990 1 150 . 1 1 24 24 GLN HB2 H 1 1.831 0.001 . 2 1 . . A 24 GLN HB2 . 17990 1 151 . 1 1 24 24 GLN HB3 H 1 1.831 0.001 . 2 1 . . A 24 GLN HB3 . 17990 1 152 . 1 1 24 24 GLN HG2 H 1 2.230 0.002 . 2 1 . . A 24 GLN HG2 . 17990 1 153 . 1 1 24 24 GLN HG3 H 1 2.230 0.002 . 2 1 . . A 24 GLN HG3 . 17990 1 154 . 1 1 24 24 GLN CA C 13 55.12 0.000 . 1 1 . . A 24 GLN CA . 17990 1 stop_ save_