################################### # 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 18645 _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' . . . 18645 1 6 '2D 1H-13C HSQC' . . . 18645 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 4.200 0.001 . . . . . A 1 GLY HA2 . 18645 1 2 . 1 1 1 1 GLY HA3 H 1 3.770 0.006 . . . . . A 1 GLY HA3 . 18645 1 3 . 1 1 1 1 GLY H H 1 8.224 0.000 . . . . . A 1 GLY H1 . 18645 1 4 . 1 1 1 1 GLY CA C 13 45.384 0.007 . . . . . A 1 GLY CA . 18645 1 5 . 1 1 2 2 HIS H H 1 8.059 0.001 . . . . . A 2 HIS H . 18645 1 6 . 1 1 2 2 HIS HA H 1 4.770 0.000 . . . . . A 2 HIS HA . 18645 1 7 . 1 1 2 2 HIS HB2 H 1 3.257 0.007 . . . . . A 2 HIS QB . 18645 1 8 . 1 1 2 2 HIS HB3 H 1 3.257 0.007 . . . . . A 2 HIS HB3 . 18645 1 9 . 1 1 2 2 HIS HD1 H 1 7.168 0.003 . . . . . A 2 HIS HD1 . 18645 1 10 . 1 1 2 2 HIS HD2 H 1 7.158 0.000 . . . . . A 2 HIS HD2 . 18645 1 11 . 1 1 2 2 HIS HE1 H 1 8.625 0.000 . . . . . A 2 HIS HE1 . 18645 1 12 . 1 1 2 2 HIS CA C 13 55.234 0.000 . . . . . A 2 HIS CA . 18645 1 13 . 1 1 2 2 HIS CB C 13 28.980 0.000 . . . . . A 2 HIS CB . 18645 1 14 . 1 1 3 3 CYS H H 1 8.688 0.000 . . . . . A 3 CYS H . 18645 1 15 . 1 1 3 3 CYS HA H 1 5.479 0.000 . . . . . A 3 CYS HA . 18645 1 16 . 1 1 3 3 CYS HB2 H 1 3.148 0.005 . . . . . A 3 CYS HB2 . 18645 1 17 . 1 1 3 3 CYS HB3 H 1 2.605 0.001 . . . . . A 3 CYS HB3 . 18645 1 18 . 1 1 3 3 CYS CA C 13 55.919 0.000 . . . . . A 3 CYS CA . 18645 1 19 . 1 1 3 3 CYS CB C 13 47.425 0.000 . . . . . A 3 CYS CB . 18645 1 20 . 1 1 4 4 ILE H H 1 9.034 0.000 . . . . . A 4 ILE H . 18645 1 21 . 1 1 4 4 ILE HA H 1 4.677 0.000 . . . . . A 4 ILE HA . 18645 1 22 . 1 1 4 4 ILE HB H 1 1.916 0.000 . . . . . A 4 ILE HB . 18645 1 23 . 1 1 4 4 ILE HG12 H 1 1.507 0.000 . . . . . A 4 ILE HG12 . 18645 1 24 . 1 1 4 4 ILE HG13 H 1 1.125 0.000 . . . . . A 4 ILE HG13 . 18645 1 25 . 1 1 4 4 ILE HG21 H 1 0.930 0.004 . . . . . A 4 ILE HG21 . 18645 1 26 . 1 1 4 4 ILE HG22 H 1 0.930 0.004 . . . . . A 4 ILE HG22 . 18645 1 27 . 1 1 4 4 ILE HG23 H 1 0.930 0.004 . . . . . A 4 ILE HG23 . 18645 1 28 . 1 1 4 4 ILE HD11 H 1 0.879 0.005 . . . . . A 4 ILE HD11 . 18645 1 29 . 1 1 4 4 ILE HD12 H 1 0.879 0.005 . . . . . A 4 ILE HD12 . 18645 1 30 . 1 1 4 4 ILE HD13 H 1 0.879 0.005 . . . . . A 4 ILE HD13 . 18645 1 31 . 1 1 4 4 ILE CA C 13 58.060 0.000 . . . . . A 4 ILE CA . 18645 1 32 . 1 1 4 4 ILE CB C 13 40.513 0.000 . . . . . A 4 ILE CB . 18645 1 33 . 1 1 4 4 ILE CG1 C 13 26.701 0.003 . . . . . A 4 ILE CG1 . 18645 1 34 . 1 1 4 4 ILE CD1 C 13 17.745 0.000 . . . . . A 4 ILE CD1 . 18645 1 35 . 1 1 5 5 PRO HA H 1 4.481 0.000 . . . . . A 5 PRO HA . 18645 1 36 . 1 1 5 5 PRO HB2 H 1 2.214 0.000 . . . . . A 5 PRO HB2 . 18645 1 37 . 1 1 5 5 PRO HB3 H 1 2.055 0.002 . . . . . A 5 PRO HB3 . 18645 1 38 . 1 1 5 5 PRO HG2 H 1 2.134 0.001 . . . . . A 5 PRO HG2 . 18645 1 39 . 1 1 5 5 PRO HG3 H 1 2.003 0.005 . . . . . A 5 PRO HG3 . 18645 1 40 . 1 1 5 5 PRO HD2 H 1 3.831 0.003 . . . . . A 5 PRO HD2 . 18645 1 41 . 1 1 5 5 PRO HD3 H 1 3.783 0.006 . . . . . A 5 PRO HD3 . 18645 1 42 . 1 1 5 5 PRO CA C 13 63.204 0.000 . . . . . A 5 PRO CA . 18645 1 43 . 1 1 5 5 PRO CB C 13 32.291 0.008 . . . . . A 5 PRO CB . 18645 1 44 . 1 1 5 5 PRO CG C 13 27.359 0.009 . . . . . A 5 PRO CG . 18645 1 45 . 1 1 5 5 PRO CD C 13 51.037 0.004 . . . . . A 5 PRO CD . 18645 1 46 . 1 1 6 6 THR H H 1 8.694 0.000 . . . . . A 6 THR H . 18645 1 47 . 1 1 6 6 THR HA H 1 4.155 0.000 . . . . . A 6 THR HA . 18645 1 48 . 1 1 6 6 THR HB H 1 4.363 0.000 . . . . . A 6 THR HB . 18645 1 49 . 1 1 6 6 THR HG21 H 1 1.322 0.000 . . . . . A 6 THR HG21 . 18645 1 50 . 1 1 6 6 THR HG22 H 1 1.322 0.000 . . . . . A 6 THR HG22 . 18645 1 51 . 1 1 6 6 THR HG23 H 1 1.322 0.000 . . . . . A 6 THR HG23 . 18645 1 52 . 1 1 6 6 THR CA C 13 60.796 0.000 . . . . . A 6 THR CA . 18645 1 53 . 1 1 6 6 THR CB C 13 73.138 0.000 . . . . . A 6 THR CB . 18645 1 54 . 1 1 6 6 THR CG2 C 13 21.248 0.000 . . . . . A 6 THR CG2 . 18645 1 55 . 1 1 7 7 THR H H 1 8.489 0.006 . . . . . A 7 THR H . 18645 1 56 . 1 1 7 7 THR HA H 1 4.198 0.004 . . . . . A 7 THR HA . 18645 1 57 . 1 1 7 7 THR HB H 1 4.376 0.003 . . . . . A 7 THR HB . 18645 1 58 . 1 1 7 7 THR HG21 H 1 1.333 0.004 . . . . . A 7 THR HG21 . 18645 1 59 . 1 1 7 7 THR HG22 H 1 1.333 0.004 . . . . . A 7 THR HG22 . 18645 1 60 . 1 1 7 7 THR HG23 H 1 1.333 0.004 . . . . . A 7 THR HG23 . 18645 1 61 . 1 1 7 7 THR CA C 13 64.690 0.000 . . . . . A 7 THR CA . 18645 1 62 . 1 1 7 7 THR CB C 13 68.928 0.000 . . . . . A 7 THR CB . 18645 1 63 . 1 1 7 7 THR CG2 C 13 22.225 0.000 . . . . . A 7 THR CG2 . 18645 1 64 . 1 1 8 8 SER H H 1 8.258 0.000 . . . . . A 8 SER H . 18645 1 65 . 1 1 8 8 SER HA H 1 4.689 0.000 . . . . . A 8 SER HA . 18645 1 66 . 1 1 8 8 SER HB2 H 1 3.869 0.000 . . . . . A 8 SER QB . 18645 1 67 . 1 1 8 8 SER HB3 H 1 3.869 0.000 . . . . . A 8 SER HB3 . 18645 1 68 . 1 1 8 8 SER CA C 13 60.732 0.000 . . . . . A 8 SER CA . 18645 1 69 . 1 1 8 8 SER CB C 13 63.765 0.000 . . . . . A 8 SER CB . 18645 1 70 . 1 1 9 9 GLY H H 1 7.516 0.000 . . . . . A 9 GLY H . 18645 1 71 . 1 1 9 9 GLY HA2 H 1 4.549 0.000 . . . . . A 9 GLY HA2 . 18645 1 72 . 1 1 9 9 GLY HA3 H 1 4.000 0.000 . . . . . A 9 GLY HA3 . 18645 1 73 . 1 1 9 9 GLY CA C 13 43.975 0.007 . . . . . A 9 GLY CA . 18645 1 74 . 1 1 10 10 PRO HA H 1 4.889 0.003 . . . . . A 10 PRO HA . 18645 1 75 . 1 1 10 10 PRO HB2 H 1 2.122 0.004 . . . . . A 10 PRO HB2 . 18645 1 76 . 1 1 10 10 PRO HB3 H 1 1.809 0.002 . . . . . A 10 PRO HB3 . 18645 1 77 . 1 1 10 10 PRO HG2 H 1 2.099 0.007 . . . . . A 10 PRO HG2 . 18645 1 78 . 1 1 10 10 PRO HG3 H 1 2.015 0.005 . . . . . A 10 PRO HG3 . 18645 1 79 . 1 1 10 10 PRO HD2 H 1 3.648 0.001 . . . . . A 10 PRO QD . 18645 1 80 . 1 1 10 10 PRO HD3 H 1 3.648 0.001 . . . . . A 10 PRO HD3 . 18645 1 81 . 1 1 10 10 PRO CA C 13 63.365 0.000 . . . . . A 10 PRO CA . 18645 1 82 . 1 1 10 10 PRO CB C 13 32.291 0.008 . . . . . A 10 PRO CB . 18645 1 83 . 1 1 10 10 PRO CG C 13 27.534 0.038 . . . . . A 10 PRO CG . 18645 1 84 . 1 1 10 10 PRO CD C 13 49.668 0.000 . . . . . A 10 PRO CD . 18645 1 85 . 1 1 11 11 ILE H H 1 8.805 0.000 . . . . . A 11 ILE H . 18645 1 86 . 1 1 11 11 ILE HA H 1 4.368 0.000 . . . . . A 11 ILE HA . 18645 1 87 . 1 1 11 11 ILE HB H 1 1.815 0.000 . . . . . A 11 ILE HB . 18645 1 88 . 1 1 11 11 ILE HG12 H 1 1.512 0.000 . . . . . A 11 ILE HG12 . 18645 1 89 . 1 1 11 11 ILE HG13 H 1 1.181 0.002 . . . . . A 11 ILE HG13 . 18645 1 90 . 1 1 11 11 ILE HD11 H 1 0.870 0.003 . . . . . A 11 ILE HD11 . 18645 1 91 . 1 1 11 11 ILE HD12 H 1 0.870 0.003 . . . . . A 11 ILE HD12 . 18645 1 92 . 1 1 11 11 ILE HD13 H 1 0.870 0.003 . . . . . A 11 ILE HD13 . 18645 1 93 . 1 1 11 11 ILE CA C 13 60.354 0.000 . . . . . A 11 ILE CA . 18645 1 94 . 1 1 11 11 ILE CB C 13 39.675 0.000 . . . . . A 11 ILE CB . 18645 1 95 . 1 1 11 11 ILE CG1 C 13 27.295 0.006 . . . . . A 11 ILE CG1 . 18645 1 96 . 1 1 12 12 CYS H H 1 8.883 0.000 . . . . . A 12 CYS H . 18645 1 97 . 1 1 12 12 CYS HA H 1 5.165 0.000 . . . . . A 12 CYS HA . 18645 1 98 . 1 1 12 12 CYS HB2 H 1 2.954 0.000 . . . . . A 12 CYS HB2 . 18645 1 99 . 1 1 12 12 CYS HB3 H 1 2.831 0.000 . . . . . A 12 CYS HB3 . 18645 1 100 . 1 1 12 12 CYS CA C 13 55.648 0.000 . . . . . A 12 CYS CA . 18645 1 101 . 1 1 12 12 CYS CB C 13 45.163 0.014 . . . . . A 12 CYS CB . 18645 1 102 . 1 1 13 13 LEU H H 1 8.585 0.000 . . . . . A 13 LEU H . 18645 1 103 . 1 1 13 13 LEU HA H 1 4.514 0.002 . . . . . A 13 LEU HA . 18645 1 104 . 1 1 13 13 LEU HB2 H 1 1.961 0.000 . . . . . A 13 LEU HB2 . 18645 1 105 . 1 1 13 13 LEU HB3 H 1 1.743 0.001 . . . . . A 13 LEU HB3 . 18645 1 106 . 1 1 13 13 LEU HG H 1 1.767 0.000 . . . . . A 13 LEU HG . 18645 1 107 . 1 1 13 13 LEU HD11 H 1 0.958 0.003 . . . . . A 13 LEU HD11 . 18645 1 108 . 1 1 13 13 LEU HD12 H 1 0.958 0.003 . . . . . A 13 LEU HD12 . 18645 1 109 . 1 1 13 13 LEU HD13 H 1 0.958 0.003 . . . . . A 13 LEU HD13 . 18645 1 110 . 1 1 13 13 LEU HD21 H 1 0.863 0.003 . . . . . A 13 LEU HD21 . 18645 1 111 . 1 1 13 13 LEU HD22 H 1 0.863 0.003 . . . . . A 13 LEU HD22 . 18645 1 112 . 1 1 13 13 LEU HD23 H 1 0.863 0.003 . . . . . A 13 LEU HD23 . 18645 1 113 . 1 1 13 13 LEU CA C 13 54.596 0.000 . . . . . A 13 LEU CA . 18645 1 114 . 1 1 13 13 LEU CB C 13 42.838 0.005 . . . . . A 13 LEU CB . 18645 1 115 . 1 1 13 13 LEU CG C 13 24.812 2.814 . . . . . A 13 LEU CG . 18645 1 116 . 1 1 13 13 LEU CD1 C 13 25.327 0.000 . . . . . A 13 LEU CD1 . 18645 1 117 . 1 1 14 14 ARG H H 1 8.560 0.000 . . . . . A 14 ARG H . 18645 1 118 . 1 1 14 14 ARG HA H 1 4.138 0.000 . . . . . A 14 ARG HA . 18645 1 119 . 1 1 14 14 ARG HB2 H 1 1.866 0.000 . . . . . A 14 ARG QB . 18645 1 120 . 1 1 14 14 ARG HB3 H 1 1.866 0.000 . . . . . A 14 ARG HB3 . 18645 1 121 . 1 1 14 14 ARG HG2 H 1 1.698 0.002 . . . . . A 14 ARG QG . 18645 1 122 . 1 1 14 14 ARG HG3 H 1 1.698 0.002 . . . . . A 14 ARG HG3 . 18645 1 123 . 1 1 14 14 ARG HD2 H 1 3.218 0.000 . . . . . A 14 ARG QD . 18645 1 124 . 1 1 14 14 ARG HD3 H 1 3.218 0.000 . . . . . A 14 ARG HD3 . 18645 1 125 . 1 1 14 14 ARG HE H 1 7.232 0.003 . . . . . A 14 ARG HE . 18645 1 126 . 1 1 14 14 ARG CA C 13 58.045 0.000 . . . . . A 14 ARG CA . 18645 1 127 . 1 1 14 14 ARG CB C 13 30.078 0.008 . . . . . A 14 ARG CB . 18645 1 128 . 1 1 14 14 ARG CG C 13 27.252 0.038 . . . . . A 14 ARG CG . 18645 1 129 . 1 1 14 14 ARG CD C 13 43.304 0.000 . . . . . A 14 ARG CD . 18645 1 130 . 1 1 15 15 ASP H H 1 8.059 0.000 . . . . . A 15 ASP H . 18645 1 131 . 1 1 15 15 ASP HA H 1 4.514 0.000 . . . . . A 15 ASP HA . 18645 1 132 . 1 1 15 15 ASP HB2 H 1 3.088 0.000 . . . . . A 15 ASP HB2 . 18645 1 133 . 1 1 15 15 ASP HB3 H 1 2.806 0.000 . . . . . A 15 ASP HB3 . 18645 1 134 . 1 1 15 15 ASP CA C 13 53.615 0.000 . . . . . A 15 ASP CA . 18645 1 135 . 1 1 15 15 ASP CB C 13 38.480 0.000 . . . . . A 15 ASP CB . 18645 1 stop_ save_