################################### # 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 19865 _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 DQF-COSY' . . . 19865 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 4.229 0.005 . 2 . . . A 1 GLY HA2 . 19865 1 2 . 1 1 1 1 GLY HA3 H 1 3.544 0.003 . 2 . . . A 1 GLY HA3 . 19865 1 3 . 1 1 1 1 GLY H H 1 7.952 0.003 . 1 . . . A 1 GLY H1 . 19865 1 4 . 1 1 2 2 GLY H H 1 9.027 0.002 . 1 . . . A 2 GLY H . 19865 1 5 . 1 1 2 2 GLY HA2 H 1 3.874 0.004 . 2 . . . A 2 GLY HA2 . 19865 1 6 . 1 1 2 2 GLY HA3 H 1 4.210 0.001 . 2 . . . A 2 GLY HA3 . 19865 1 7 . 1 1 3 3 ALA H H 1 8.543 0.001 . 1 . . . A 3 ALA H . 19865 1 8 . 1 1 3 3 ALA HA H 1 4.655 0.002 . 1 . . . A 3 ALA HA . 19865 1 9 . 1 1 3 3 ALA HB1 H 1 1.308 0.002 . 1 . . . A 3 ALA HB1 . 19865 1 10 . 1 1 3 3 ALA HB2 H 1 1.308 0.002 . 1 . . . A 3 ALA HB2 . 19865 1 11 . 1 1 3 3 ALA HB3 H 1 1.308 0.002 . 1 . . . A 3 ALA HB3 . 19865 1 12 . 1 1 4 4 GLY H H 1 7.776 0.002 . 1 . . . A 4 GLY H . 19865 1 13 . 1 1 4 4 GLY HA2 H 1 4.057 0.005 . 2 . . . A 4 GLY HA2 . 19865 1 14 . 1 1 4 4 GLY HA3 H 1 3.495 0.001 . 2 . . . A 4 GLY HA3 . 19865 1 15 . 1 1 5 5 HIS H H 1 7.364 0.004 . 1 . . . A 5 HIS H . 19865 1 16 . 1 1 5 5 HIS HA H 1 4.703 0.000 . 1 . . . A 5 HIS HA . 19865 1 17 . 1 1 5 5 HIS HB2 H 1 2.920 0.001 . 1 . . . A 5 HIS HB2 . 19865 1 18 . 1 1 5 5 HIS HB3 H 1 3.259 0.000 . 1 . . . A 5 HIS HB3 . 19865 1 19 . 1 1 5 5 HIS HD2 H 1 7.369 0.000 . 1 . . . A 5 HIS HD2 . 19865 1 20 . 1 1 5 5 HIS HE1 H 1 8.711 0.000 . 1 . . . A 5 HIS HE1 . 19865 1 21 . 1 1 6 6 VAL H H 1 8.702 0.004 . 1 . . . A 6 VAL H . 19865 1 22 . 1 1 6 6 VAL HA H 1 4.686 0.005 . 1 . . . A 6 VAL HA . 19865 1 23 . 1 1 6 6 VAL HB H 1 1.747 0.004 . 1 . . . A 6 VAL HB . 19865 1 24 . 1 1 6 6 VAL HG11 H 1 1.080 0.030 . 2 . . . A 6 VAL HG11 . 19865 1 25 . 1 1 6 6 VAL HG12 H 1 1.080 0.030 . 2 . . . A 6 VAL HG12 . 19865 1 26 . 1 1 6 6 VAL HG13 H 1 1.080 0.030 . 2 . . . A 6 VAL HG13 . 19865 1 27 . 1 1 6 6 VAL HG21 H 1 0.848 0.001 . 2 . . . A 6 VAL HG21 . 19865 1 28 . 1 1 6 6 VAL HG22 H 1 0.848 0.001 . 2 . . . A 6 VAL HG22 . 19865 1 29 . 1 1 6 6 VAL HG23 H 1 0.848 0.001 . 2 . . . A 6 VAL HG23 . 19865 1 30 . 1 1 7 7 PRO HA H 1 4.238 0.003 . 1 . . . A 7 PRO HA . 19865 1 31 . 1 1 7 7 PRO HB2 H 1 1.613 0.009 . 1 . . . A 7 PRO HB2 . 19865 1 32 . 1 1 7 7 PRO HB3 H 1 1.807 0.001 . 1 . . . A 7 PRO HB3 . 19865 1 33 . 1 1 7 7 PRO HG2 H 1 1.965 0.004 . 1 . . . A 7 PRO HG2 . 19865 1 34 . 1 1 7 7 PRO HG3 H 1 2.200 0.004 . 1 . . . A 7 PRO HG3 . 19865 1 35 . 1 1 7 7 PRO HD2 H 1 3.796 0.000 . 1 . . . A 7 PRO HD2 . 19865 1 36 . 1 1 7 7 PRO HD3 H 1 4.130 0.000 . 1 . . . A 7 PRO HD3 . 19865 1 37 . 1 1 8 8 GLU H H 1 8.288 0.002 . 1 . . . A 8 GLU H . 19865 1 38 . 1 1 8 8 GLU HA H 1 4.347 0.005 . 1 . . . A 8 GLU HA . 19865 1 39 . 1 1 8 8 GLU HB2 H 1 1.652 0.004 . 1 . . . A 8 GLU HB2 . 19865 1 40 . 1 1 8 8 GLU HB3 H 1 1.763 0.004 . 1 . . . A 8 GLU HB3 . 19865 1 41 . 1 1 8 8 GLU HG2 H 1 1.858 0.005 . 1 . . . A 8 GLU HG2 . 19865 1 42 . 1 1 8 8 GLU HG3 H 1 2.002 0.004 . 1 . . . A 8 GLU HG3 . 19865 1 43 . 1 1 9 9 TYR H H 1 7.476 0.004 . 1 . . . A 9 TYR H . 19865 1 44 . 1 1 9 9 TYR HA H 1 4.498 0.003 . 1 . . . A 9 TYR HA . 19865 1 45 . 1 1 9 9 TYR HB2 H 1 2.675 0.028 . 1 . . . A 9 TYR HB2 . 19865 1 46 . 1 1 9 9 TYR HB3 H 1 2.908 0.005 . 1 . . . A 9 TYR HB3 . 19865 1 47 . 1 1 9 9 TYR HD1 H 1 6.925 0.001 . 3 . . . A 9 TYR HD1 . 19865 1 48 . 1 1 9 9 TYR HD2 H 1 6.925 0.001 . 3 . . . A 9 TYR HD2 . 19865 1 49 . 1 1 9 9 TYR HE1 H 1 6.618 0.000 . 3 . . . A 9 TYR HE1 . 19865 1 50 . 1 1 9 9 TYR HE2 H 1 6.618 0.000 . 3 . . . A 9 TYR HE2 . 19865 1 51 . 1 1 10 10 PHE H H 1 8.093 0.002 . 1 . . . A 10 PHE H . 19865 1 52 . 1 1 10 10 PHE HA H 1 4.795 0.008 . 1 . . . A 10 PHE HA . 19865 1 53 . 1 1 10 10 PHE HB2 H 1 2.764 0.003 . 1 . . . A 10 PHE HB2 . 19865 1 54 . 1 1 10 10 PHE HB3 H 1 2.941 0.006 . 1 . . . A 10 PHE HB3 . 19865 1 55 . 1 1 10 10 PHE HD1 H 1 7.020 0.054 . 3 . . . A 10 PHE HD1 . 19865 1 56 . 1 1 10 10 PHE HD2 H 1 7.020 0.054 . 3 . . . A 10 PHE HD2 . 19865 1 57 . 1 1 10 10 PHE HE1 H 1 7.150 0.000 . 3 . . . A 10 PHE HE1 . 19865 1 58 . 1 1 10 10 PHE HE2 H 1 7.150 0.000 . 3 . . . A 10 PHE HE2 . 19865 1 59 . 1 1 11 11 VAL H H 1 8.218 0.007 . 1 . . . A 11 VAL H . 19865 1 60 . 1 1 11 11 VAL HA H 1 4.237 0.004 . 1 . . . A 11 VAL HA . 19865 1 61 . 1 1 11 11 VAL HB H 1 2.082 0.007 . 1 . . . A 11 VAL HB . 19865 1 62 . 1 1 11 11 VAL HG11 H 1 0.940 0.028 . 2 . . . A 11 VAL HG11 . 19865 1 63 . 1 1 11 11 VAL HG12 H 1 0.940 0.028 . 2 . . . A 11 VAL HG12 . 19865 1 64 . 1 1 11 11 VAL HG13 H 1 0.940 0.028 . 2 . . . A 11 VAL HG13 . 19865 1 65 . 1 1 11 11 VAL HG21 H 1 0.940 0.028 . 2 . . . A 11 VAL HG21 . 19865 1 66 . 1 1 11 11 VAL HG22 H 1 0.940 0.028 . 2 . . . A 11 VAL HG22 . 19865 1 67 . 1 1 11 11 VAL HG23 H 1 0.940 0.028 . 2 . . . A 11 VAL HG23 . 19865 1 68 . 1 1 12 12 ARG H H 1 8.360 0.003 . 1 . . . A 12 ARG H . 19865 1 69 . 1 1 12 12 ARG HA H 1 4.143 0.009 . 1 . . . A 12 ARG HA . 19865 1 70 . 1 1 12 12 ARG HB2 H 1 1.803 0.002 . 1 . . . A 12 ARG HB2 . 19865 1 71 . 1 1 12 12 ARG HB3 H 1 1.890 0.012 . 1 . . . A 12 ARG HB3 . 19865 1 72 . 1 1 12 12 ARG HG2 H 1 1.625 0.006 . 1 . . . A 12 ARG HG2 . 19865 1 73 . 1 1 12 12 ARG HG3 H 1 1.662 0.013 . 1 . . . A 12 ARG HG3 . 19865 1 74 . 1 1 12 12 ARG HD2 H 1 3.202 0.001 . 2 . . . A 12 ARG HD2 . 19865 1 75 . 1 1 12 12 ARG HD3 H 1 3.202 0.001 . 2 . . . A 12 ARG HD3 . 19865 1 76 . 1 1 12 12 ARG HE H 1 7.411 0.003 . 1 . . . A 12 ARG HE . 19865 1 77 . 1 1 13 13 GLY H H 1 8.491 0.002 . 1 . . . A 13 GLY H . 19865 1 78 . 1 1 13 13 GLY HA2 H 1 3.525 0.018 . 2 . . . A 13 GLY HA2 . 19865 1 79 . 1 1 13 13 GLY HA3 H 1 4.071 0.004 . 2 . . . A 13 GLY HA3 . 19865 1 80 . 1 1 14 14 ASP H H 1 8.254 0.003 . 1 . . . A 14 ASP H . 19865 1 81 . 1 1 14 14 ASP HA H 1 4.663 0.003 . 1 . . . A 14 ASP HA . 19865 1 82 . 1 1 14 14 ASP HB2 H 1 2.629 0.033 . 1 . . . A 14 ASP HB2 . 19865 1 83 . 1 1 14 14 ASP HB3 H 1 2.751 0.003 . 1 . . . A 14 ASP HB3 . 19865 1 84 . 1 1 15 15 PHE H H 1 8.212 0.002 . 1 . . . A 15 PHE H . 19865 1 85 . 1 1 15 15 PHE HA H 1 4.930 0.000 . 1 . . . A 15 PHE HA . 19865 1 86 . 1 1 15 15 PHE HB2 H 1 2.971 0.007 . 1 . . . A 15 PHE HB2 . 19865 1 87 . 1 1 15 15 PHE HB3 H 1 3.203 0.003 . 1 . . . A 15 PHE HB3 . 19865 1 88 . 1 1 15 15 PHE HD1 H 1 7.300 0.000 . 3 . . . A 15 PHE HD1 . 19865 1 89 . 1 1 15 15 PHE HD2 H 1 7.300 0.000 . 3 . . . A 15 PHE HD2 . 19865 1 90 . 1 1 16 16 PRO HA H 1 4.449 0.007 . 1 . . . A 16 PRO HA . 19865 1 91 . 1 1 16 16 PRO HB2 H 1 1.748 0.003 . 1 . . . A 16 PRO HB2 . 19865 1 92 . 1 1 16 16 PRO HB3 H 1 1.891 0.000 . 1 . . . A 16 PRO HB3 . 19865 1 93 . 1 1 16 16 PRO HG2 H 1 1.957 0.005 . 1 . . . A 16 PRO HG2 . 19865 1 94 . 1 1 16 16 PRO HG3 H 1 2.071 0.006 . 1 . . . A 16 PRO HG3 . 19865 1 95 . 1 1 16 16 PRO HD2 H 1 3.604 0.098 . 1 . . . A 16 PRO HD2 . 19865 1 96 . 1 1 16 16 PRO HD3 H 1 3.870 0.004 . 1 . . . A 16 PRO HD3 . 19865 1 97 . 1 1 17 17 ILE H H 1 7.820 0.003 . 1 . . . A 17 ILE H . 19865 1 98 . 1 1 17 17 ILE HA H 1 4.388 0.006 . 1 . . . A 17 ILE HA . 19865 1 99 . 1 1 17 17 ILE HB H 1 1.870 0.003 . 1 . . . A 17 ILE HB . 19865 1 100 . 1 1 17 17 ILE HG12 H 1 1.454 0.006 . 2 . . . A 17 ILE HG12 . 19865 1 101 . 1 1 17 17 ILE HG13 H 1 1.454 0.006 . 2 . . . A 17 ILE HG13 . 19865 1 102 . 1 1 17 17 ILE HG21 H 1 0.877 0.002 . 1 . . . A 17 ILE HG21 . 19865 1 103 . 1 1 17 17 ILE HG22 H 1 0.877 0.002 . 1 . . . A 17 ILE HG22 . 19865 1 104 . 1 1 17 17 ILE HG23 H 1 0.877 0.002 . 1 . . . A 17 ILE HG23 . 19865 1 105 . 1 1 17 17 ILE HD11 H 1 1.121 0.005 . 1 . . . A 17 ILE HD11 . 19865 1 106 . 1 1 17 17 ILE HD12 H 1 1.121 0.005 . 1 . . . A 17 ILE HD12 . 19865 1 107 . 1 1 17 17 ILE HD13 H 1 1.121 0.005 . 1 . . . A 17 ILE HD13 . 19865 1 108 . 1 1 18 18 SER H H 1 7.415 0.003 . 1 . . . A 18 SER H . 19865 1 109 . 1 1 18 18 SER HA H 1 4.404 0.003 . 1 . . . A 18 SER HA . 19865 1 110 . 1 1 18 18 SER HB2 H 1 3.861 0.004 . 1 . . . A 18 SER HB2 . 19865 1 111 . 1 1 18 18 SER HB3 H 1 4.050 0.004 . 1 . . . A 18 SER HB3 . 19865 1 112 . 1 1 19 19 PHE H H 1 8.832 0.003 . 1 . . . A 19 PHE H . 19865 1 113 . 1 1 19 19 PHE HA H 1 5.442 0.004 . 1 . . . A 19 PHE HA . 19865 1 114 . 1 1 19 19 PHE HB2 H 1 2.582 0.011 . 1 . . . A 19 PHE HB2 . 19865 1 115 . 1 1 19 19 PHE HB3 H 1 2.540 0.011 . 1 . . . A 19 PHE HB3 . 19865 1 116 . 1 1 19 19 PHE HD1 H 1 6.863 0.002 . 3 . . . A 19 PHE HD1 . 19865 1 117 . 1 1 19 19 PHE HD2 H 1 6.863 0.002 . 3 . . . A 19 PHE HD2 . 19865 1 118 . 1 1 19 19 PHE HE1 H 1 7.064 0.000 . 3 . . . A 19 PHE HE1 . 19865 1 119 . 1 1 19 19 PHE HE2 H 1 7.064 0.000 . 3 . . . A 19 PHE HE2 . 19865 1 120 . 1 1 20 20 TYR H H 1 9.509 0.002 . 1 . . . A 20 TYR H . 19865 1 121 . 1 1 20 20 TYR HA H 1 4.935 0.005 . 1 . . . A 20 TYR HA . 19865 1 122 . 1 1 20 20 TYR HB2 H 1 3.024 0.018 . 1 . . . A 20 TYR HB2 . 19865 1 123 . 1 1 20 20 TYR HB3 H 1 2.985 0.020 . 1 . . . A 20 TYR HB3 . 19865 1 124 . 1 1 20 20 TYR HD1 H 1 6.966 0.003 . 3 . . . A 20 TYR HD1 . 19865 1 125 . 1 1 20 20 TYR HD2 H 1 6.966 0.003 . 3 . . . A 20 TYR HD2 . 19865 1 126 . 1 1 20 20 TYR HE1 H 1 6.719 0.000 . 3 . . . A 20 TYR HE1 . 19865 1 127 . 1 1 20 20 TYR HE2 H 1 6.719 0.000 . 3 . . . A 20 TYR HE2 . 19865 1 128 . 1 1 21 21 GLY H H 1 8.623 0.001 . 1 . . . A 21 GLY H . 19865 1 129 . 1 1 21 21 GLY HA2 H 1 3.855 0.000 . 2 . . . A 21 GLY HA2 . 19865 1 130 . 1 1 21 21 GLY HA3 H 1 3.855 0.000 . 2 . . . A 21 GLY HA3 . 19865 1 stop_ save_