################################### # 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 26064 _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' . . . 26064 1 2 '2D 1H-1H NOESY' . . . 26064 1 3 '2D 1H-13C HSQC' . . . 26064 1 4 '2D 1H-15N HSQC' . . . 26064 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 4.539 0.000 . . . . . A 1 GLY HA2 . 26064 1 2 . 1 1 1 1 GLY HA3 H 1 3.508 0.000 . . . . . A 1 GLY HA3 . 26064 1 3 . 1 1 1 1 GLY H H 1 8.268 0.000 . . . . . A 1 GLY H . 26064 1 4 . 1 1 1 1 GLY CA C 13 47.046 0.000 . . . . . A 1 GLY CA . 26064 1 5 . 1 1 1 1 GLY N N 15 105.766 0.000 . . . . . A 1 GLY N . 26064 1 6 . 1 1 2 2 PRO HA H 1 4.451 0.000 . . . . . A 2 PRO HA . 26064 1 7 . 1 1 2 2 PRO HB2 H 1 2.099 0.000 . . . . . A 2 PRO HB2 . 26064 1 8 . 1 1 2 2 PRO HB3 H 1 1.640 0.000 . . . . . A 2 PRO HB3 . 26064 1 9 . 1 1 2 2 PRO HG2 H 1 1.982 0.000 . . . . . A 2 PRO HG2 . 26064 1 10 . 1 1 2 2 PRO HG3 H 1 1.982 0.000 . . . . . A 2 PRO HG3 . 26064 1 11 . 1 1 2 2 PRO HD2 H 1 3.539 0.001 . . . . . A 2 PRO HD2 . 26064 1 12 . 1 1 2 2 PRO HD3 H 1 3.539 0.001 . . . . . A 2 PRO HD3 . 26064 1 13 . 1 1 2 2 PRO CA C 13 64.967 0.000 . . . . . A 2 PRO CA . 26064 1 14 . 1 1 2 2 PRO CB C 13 35.296 0.001 . . . . . A 2 PRO CB . 26064 1 15 . 1 1 2 2 PRO CG C 13 29.631 0.000 . . . . . A 2 PRO CG . 26064 1 16 . 1 1 2 2 PRO CD C 13 51.941 0.000 . . . . . A 2 PRO CD . 26064 1 17 . 1 1 3 3 CYS H H 1 8.059 0.000 . . . . . A 3 CYS H . 26064 1 18 . 1 1 3 3 CYS HA H 1 5.277 0.000 . . . . . A 3 CYS HA . 26064 1 19 . 1 1 3 3 CYS HB2 H 1 2.802 0.003 . . . . . A 3 CYS HB2 . 26064 1 20 . 1 1 3 3 CYS HB3 H 1 2.710 0.000 . . . . . A 3 CYS HB3 . 26064 1 21 . 1 1 3 3 CYS CA C 13 58.401 0.000 . . . . . A 3 CYS CA . 26064 1 22 . 1 1 3 3 CYS CB C 13 50.505 0.000 . . . . . A 3 CYS CB . 26064 1 23 . 1 1 3 3 CYS N N 15 114.059 0.000 . . . . . A 3 CYS N . 26064 1 24 . 1 1 4 4 PHE H H 1 9.066 0.001 . . . . . A 4 PHE H . 26064 1 25 . 1 1 4 4 PHE HA H 1 4.900 0.000 . . . . . A 4 PHE HA . 26064 1 26 . 1 1 4 4 PHE HB2 H 1 2.639 0.001 . . . . . A 4 PHE HB2 . 26064 1 27 . 1 1 4 4 PHE HB3 H 1 3.142 0.000 . . . . . A 4 PHE HB3 . 26064 1 28 . 1 1 4 4 PHE HD1 H 1 7.072 0.002 . . . . . A 4 PHE HD1 . 26064 1 29 . 1 1 4 4 PHE HD2 H 1 7.072 0.002 . . . . . A 4 PHE HD2 . 26064 1 30 . 1 1 4 4 PHE HE1 H 1 7.180 0.001 . . . . . A 4 PHE HE1 . 26064 1 31 . 1 1 4 4 PHE HE2 H 1 7.180 0.001 . . . . . A 4 PHE HE2 . 26064 1 32 . 1 1 4 4 PHE CA C 13 59.440 0.000 . . . . . A 4 PHE CA . 26064 1 33 . 1 1 4 4 PHE CB C 13 43.592 0.000 . . . . . A 4 PHE CB . 26064 1 34 . 1 1 4 4 PHE N N 15 119.641 0.000 . . . . . A 4 PHE N . 26064 1 35 . 1 1 5 5 PRO HA H 1 4.442 0.001 . . . . . A 5 PRO HA . 26064 1 36 . 1 1 5 5 PRO HB2 H 1 2.249 0.003 . . . . . A 5 PRO HB2 . 26064 1 37 . 1 1 5 5 PRO HB3 H 1 2.129 0.002 . . . . . A 5 PRO HB3 . 26064 1 38 . 1 1 5 5 PRO HG2 H 1 2.067 0.000 . . . . . A 5 PRO HG2 . 26064 1 39 . 1 1 5 5 PRO HG3 H 1 2.067 0.000 . . . . . A 5 PRO HG3 . 26064 1 40 . 1 1 5 5 PRO HD2 H 1 3.897 0.003 . . . . . A 5 PRO HD2 . 26064 1 41 . 1 1 5 5 PRO HD3 H 1 3.784 0.001 . . . . . A 5 PRO HD3 . 26064 1 42 . 1 1 5 5 PRO CA C 13 66.345 0.000 . . . . . A 5 PRO CA . 26064 1 43 . 1 1 5 5 PRO CB C 13 34.602 0.000 . . . . . A 5 PRO CB . 26064 1 44 . 1 1 5 5 PRO CG C 13 29.811 0.000 . . . . . A 5 PRO CG . 26064 1 45 . 1 1 5 5 PRO CD C 13 52.926 0.001 . . . . . A 5 PRO CD . 26064 1 46 . 1 1 6 6 MET H H 1 7.776 0.002 . . . . . A 6 MET H . 26064 1 47 . 1 1 6 6 MET HA H 1 4.719 0.000 . . . . . A 6 MET HA . 26064 1 48 . 1 1 6 6 MET HB2 H 1 2.065 0.000 . . . . . A 6 MET HB2 . 26064 1 49 . 1 1 6 6 MET HB3 H 1 2.190 0.000 . . . . . A 6 MET HB3 . 26064 1 50 . 1 1 6 6 MET HG2 H 1 2.539 0.001 . . . . . A 6 MET HG2 . 26064 1 51 . 1 1 6 6 MET HG3 H 1 2.539 0.001 . . . . . A 6 MET HG3 . 26064 1 52 . 1 1 6 6 MET CA C 13 56.502 0.000 . . . . . A 6 MET CA . 26064 1 53 . 1 1 6 6 MET CB C 13 36.513 0.000 . . . . . A 6 MET CB . 26064 1 54 . 1 1 6 6 MET CG C 13 35.132 0.000 . . . . . A 6 MET CG . 26064 1 55 . 1 1 6 6 MET N N 15 116.907 0.000 . . . . . A 6 MET N . 26064 1 56 . 1 1 7 7 GLY H H 1 7.698 0.001 . . . . . A 7 GLY H . 26064 1 57 . 1 1 7 7 GLY HA2 H 1 4.142 0.002 . . . . . A 7 GLY HA2 . 26064 1 58 . 1 1 7 7 GLY HA3 H 1 4.061 0.002 . . . . . A 7 GLY HA3 . 26064 1 59 . 1 1 7 7 GLY CA C 13 47.542 0.000 . . . . . A 7 GLY CA . 26064 1 60 . 1 1 7 7 GLY N N 15 106.999 0.000 . . . . . A 7 GLY N . 26064 1 61 . 1 1 8 8 PRO HA H 1 4.127 0.002 . . . . . A 8 PRO HA . 26064 1 62 . 1 1 8 8 PRO HB2 H 1 1.918 0.000 . . . . . A 8 PRO HB2 . 26064 1 63 . 1 1 8 8 PRO HB3 H 1 1.261 0.000 . . . . . A 8 PRO HB3 . 26064 1 64 . 1 1 8 8 PRO HG2 H 1 1.688 0.001 . . . . . A 8 PRO HG2 . 26064 1 65 . 1 1 8 8 PRO HG3 H 1 1.406 0.002 . . . . . A 8 PRO HG3 . 26064 1 66 . 1 1 8 8 PRO HD2 H 1 3.431 0.002 . . . . . A 8 PRO HD2 . 26064 1 67 . 1 1 8 8 PRO HD3 H 1 3.431 0.002 . . . . . A 8 PRO HD3 . 26064 1 68 . 1 1 8 8 PRO CA C 13 67.129 0.000 . . . . . A 8 PRO CA . 26064 1 69 . 1 1 8 8 PRO CB C 13 33.878 0.001 . . . . . A 8 PRO CB . 26064 1 70 . 1 1 8 8 PRO CG C 13 29.248 0.000 . . . . . A 8 PRO CG . 26064 1 71 . 1 1 8 8 PRO CD C 13 51.687 0.000 . . . . . A 8 PRO CD . 26064 1 72 . 1 1 9 9 TRP H H 1 8.039 0.000 . . . . . A 9 TRP H . 26064 1 73 . 1 1 9 9 TRP HA H 1 4.826 0.003 . . . . . A 9 TRP HA . 26064 1 74 . 1 1 9 9 TRP HB2 H 1 3.531 0.000 . . . . . A 9 TRP HB2 . 26064 1 75 . 1 1 9 9 TRP HB3 H 1 3.075 0.000 . . . . . A 9 TRP HB3 . 26064 1 76 . 1 1 9 9 TRP HD1 H 1 7.094 0.001 . . . . . A 9 TRP HD1 . 26064 1 77 . 1 1 9 9 TRP CA C 13 58.935 0.000 . . . . . A 9 TRP CA . 26064 1 78 . 1 1 9 9 TRP CB C 13 31.551 0.000 . . . . . A 9 TRP CB . 26064 1 79 . 1 1 9 9 TRP N N 15 114.654 0.000 . . . . . A 9 TRP N . 26064 1 80 . 1 1 10 10 GLY H H 1 7.372 0.002 . . . . . A 10 GLY H . 26064 1 81 . 1 1 10 10 GLY HA2 H 1 4.714 0.000 . . . . . A 10 GLY HA2 . 26064 1 82 . 1 1 10 10 GLY HA3 H 1 3.864 0.000 . . . . . A 10 GLY HA3 . 26064 1 83 . 1 1 10 10 GLY CA C 13 46.277 0.001 . . . . . A 10 GLY CA . 26064 1 84 . 1 1 10 10 GLY N N 15 104.947 0.000 . . . . . A 10 GLY N . 26064 1 85 . 1 1 11 11 PRO HA H 1 4.642 0.001 . . . . . A 11 PRO HA . 26064 1 86 . 1 1 11 11 PRO HB2 H 1 2.331 0.005 . . . . . A 11 PRO HB2 . 26064 1 87 . 1 1 11 11 PRO HB3 H 1 1.902 0.002 . . . . . A 11 PRO HB3 . 26064 1 88 . 1 1 11 11 PRO HG2 H 1 2.114 0.001 . . . . . A 11 PRO HG2 . 26064 1 89 . 1 1 11 11 PRO HG3 H 1 2.114 0.001 . . . . . A 11 PRO HG3 . 26064 1 90 . 1 1 11 11 PRO HD2 H 1 3.723 0.001 . . . . . A 11 PRO HD2 . 26064 1 91 . 1 1 11 11 PRO HD3 H 1 3.654 0.001 . . . . . A 11 PRO HD3 . 26064 1 92 . 1 1 11 11 PRO CA C 13 65.758 0.000 . . . . . A 11 PRO CA . 26064 1 93 . 1 1 11 11 PRO CB C 13 35.297 0.002 . . . . . A 11 PRO CB . 26064 1 94 . 1 1 11 11 PRO CG C 13 29.613 0.000 . . . . . A 11 PRO CG . 26064 1 95 . 1 1 11 11 PRO CD C 13 51.894 0.000 . . . . . A 11 PRO CD . 26064 1 96 . 1 1 12 12 PHE H H 1 8.446 0.002 . . . . . A 12 PHE H . 26064 1 97 . 1 1 12 12 PHE HA H 1 4.910 0.002 . . . . . A 12 PHE HA . 26064 1 98 . 1 1 12 12 PHE HB2 H 1 3.201 0.003 . . . . . A 12 PHE HB2 . 26064 1 99 . 1 1 12 12 PHE HB3 H 1 3.024 0.002 . . . . . A 12 PHE HB3 . 26064 1 100 . 1 1 12 12 PHE HD1 H 1 7.242 0.001 . . . . . A 12 PHE HD1 . 26064 1 101 . 1 1 12 12 PHE HD2 H 1 7.242 0.001 . . . . . A 12 PHE HD2 . 26064 1 102 . 1 1 12 12 PHE HE1 H 1 7.213 0.000 . . . . . A 12 PHE HE1 . 26064 1 103 . 1 1 12 12 PHE HE2 H 1 7.213 0.000 . . . . . A 12 PHE HE2 . 26064 1 104 . 1 1 12 12 PHE CA C 13 57.532 0.000 . . . . . A 12 PHE CA . 26064 1 105 . 1 1 12 12 PHE CB C 13 44.256 0.000 . . . . . A 12 PHE CB . 26064 1 106 . 1 1 12 12 PHE N N 15 117.526 0.000 . . . . . A 12 PHE N . 26064 1 107 . 1 1 13 13 CYS H H 1 8.718 0.000 . . . . . A 13 CYS H . 26064 1 108 . 1 1 13 13 CYS HA H 1 5.303 0.000 . . . . . A 13 CYS HA . 26064 1 109 . 1 1 13 13 CYS HB2 H 1 2.731 0.000 . . . . . A 13 CYS HB2 . 26064 1 110 . 1 1 13 13 CYS HB3 H 1 2.833 0.000 . . . . . A 13 CYS HB3 . 26064 1 111 . 1 1 13 13 CYS CA C 13 58.189 0.000 . . . . . A 13 CYS CA . 26064 1 112 . 1 1 13 13 CYS CB C 13 50.303 0.000 . . . . . A 13 CYS CB . 26064 1 113 . 1 1 13 13 CYS N N 15 120.208 0.000 . . . . . A 13 CYS N . 26064 1 114 . 1 1 14 14 ILE H H 1 8.358 0.000 . . . . . A 14 ILE H . 26064 1 115 . 1 1 14 14 ILE HA H 1 4.370 0.003 . . . . . A 14 ILE HA . 26064 1 116 . 1 1 14 14 ILE HB H 1 1.882 0.000 . . . . . A 14 ILE HB . 26064 1 117 . 1 1 14 14 ILE HG12 H 1 1.497 0.003 . . . . . A 14 ILE HG12 . 26064 1 118 . 1 1 14 14 ILE HG13 H 1 1.842 0.005 . . . . . A 14 ILE HG13 . 26064 1 119 . 1 1 14 14 ILE HG21 H 1 1.080 0.001 . . . . . A 14 ILE HG21 . 26064 1 120 . 1 1 14 14 ILE HG22 H 1 1.080 0.001 . . . . . A 14 ILE HG22 . 26064 1 121 . 1 1 14 14 ILE HG23 H 1 1.080 0.001 . . . . . A 14 ILE HG23 . 26064 1 122 . 1 1 14 14 ILE HD11 H 1 1.063 0.000 . . . . . A 14 ILE HD11 . 26064 1 123 . 1 1 14 14 ILE HD12 H 1 1.063 0.000 . . . . . A 14 ILE HD12 . 26064 1 124 . 1 1 14 14 ILE HD13 H 1 1.063 0.000 . . . . . A 14 ILE HD13 . 26064 1 125 . 1 1 14 14 ILE CA C 13 60.756 0.000 . . . . . A 14 ILE CA . 26064 1 126 . 1 1 14 14 ILE CB C 13 42.474 0.000 . . . . . A 14 ILE CB . 26064 1 127 . 1 1 14 14 ILE CG1 C 13 30.911 0.000 . . . . . A 14 ILE CG1 . 26064 1 128 . 1 1 14 14 ILE CG2 C 13 15.047 0.000 . . . . . A 14 ILE CG2 . 26064 1 129 . 1 1 14 14 ILE CD1 C 13 18.682 0.000 . . . . . A 14 ILE CD1 . 26064 1 130 . 1 1 14 14 ILE N N 15 124.040 0.000 . . . . . A 14 ILE N . 26064 1 131 . 1 1 15 15 PRO HA H 1 4.172 0.001 . . . . . A 15 PRO HA . 26064 1 132 . 1 1 15 15 PRO HB2 H 1 2.156 0.001 . . . . . A 15 PRO HB2 . 26064 1 133 . 1 1 15 15 PRO HB3 H 1 1.930 0.000 . . . . . A 15 PRO HB3 . 26064 1 134 . 1 1 15 15 PRO HG2 H 1 2.135 0.000 . . . . . A 15 PRO HG2 . 26064 1 135 . 1 1 15 15 PRO HG3 H 1 1.937 0.000 . . . . . A 15 PRO HG3 . 26064 1 136 . 1 1 15 15 PRO HD2 H 1 3.971 0.000 . . . . . A 15 PRO HD2 . 26064 1 137 . 1 1 15 15 PRO HD3 H 1 3.629 0.000 . . . . . A 15 PRO HD3 . 26064 1 138 . 1 1 15 15 PRO CA C 13 66.354 0.000 . . . . . A 15 PRO CA . 26064 1 139 . 1 1 15 15 PRO CB C 13 34.007 0.000 . . . . . A 15 PRO CB . 26064 1 140 . 1 1 15 15 PRO CG C 13 30.504 0.001 . . . . . A 15 PRO CG . 26064 1 141 . 1 1 15 15 PRO CD C 13 53.060 0.003 . . . . . A 15 PRO CD . 26064 1 142 . 1 1 16 16 ASP H H 1 9.138 0.000 . . . . . A 16 ASP H . 26064 1 143 . 1 1 16 16 ASP HA H 1 4.238 0.002 . . . . . A 16 ASP HA . 26064 1 144 . 1 1 16 16 ASP HB2 H 1 2.904 0.000 . . . . . A 16 ASP HB2 . 26064 1 145 . 1 1 16 16 ASP HB3 H 1 3.200 0.000 . . . . . A 16 ASP HB3 . 26064 1 146 . 1 1 16 16 ASP CA C 13 57.489 0.000 . . . . . A 16 ASP CA . 26064 1 147 . 1 1 16 16 ASP CB C 13 39.513 0.004 . . . . . A 16 ASP CB . 26064 1 148 . 1 1 16 16 ASP N N 15 117.503 0.000 . . . . . A 16 ASP N . 26064 1 stop_ save_