################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5039 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5039 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 ALA HA H 1 4.060 0.000 . 1 . . . . . . . . 5039 1 2 . 1 1 1 1 ALA HB1 H 1 1.487 0.001 . 1 . . . . . . . . 5039 1 3 . 1 1 1 1 ALA HB2 H 1 1.487 0.001 . 1 . . . . . . . . 5039 1 4 . 1 1 1 1 ALA HB3 H 1 1.487 0.001 . 1 . . . . . . . . 5039 1 5 . 1 1 2 2 GLU H H 1 8.749 0.000 . 1 . . . . . . . . 5039 1 6 . 1 1 2 2 GLU HA H 1 4.362 0.000 . 1 . . . . . . . . 5039 1 7 . 1 1 2 2 GLU HB2 H 1 2.060 0.000 . 1 . . . . . . . . 5039 1 8 . 1 1 2 2 GLU HB3 H 1 1.951 0.001 . 1 . . . . . . . . 5039 1 9 . 1 1 3 3 LYS H H 1 8.624 0.000 . 1 . . . . . . . . 5039 1 10 . 1 1 3 3 LYS HA H 1 4.330 0.000 . 1 . . . . . . . . 5039 1 11 . 1 1 3 3 LYS HB2 H 1 1.832 0.007 . 1 . . . . . . . . 5039 1 12 . 1 1 3 3 LYS HB3 H 1 1.754 0.000 . 1 . . . . . . . . 5039 1 13 . 1 1 4 4 ASP H H 1 8.639 0.000 . 1 . . . . . . . . 5039 1 14 . 1 1 4 4 ASP HA H 1 4.657 0.000 . 1 . . . . . . . . 5039 1 15 . 1 1 4 4 ASP HB2 H 1 2.854 0.000 . 1 . . . . . . . . 5039 1 16 . 1 1 4 4 ASP HB3 H 1 2.786 0.021 . 1 . . . . . . . . 5039 1 17 . 1 1 5 5 CYS H H 1 7.801 0.000 . 1 . . . . . . . . 5039 1 18 . 1 1 5 5 CYS HA H 1 5.025 0.001 . 1 . . . . . . . . 5039 1 19 . 1 1 5 5 CYS HB2 H 1 2.883 0.000 . 1 . . . . . . . . 5039 1 20 . 1 1 5 5 CYS HB3 H 1 2.751 0.000 . 1 . . . . . . . . 5039 1 21 . 1 1 6 6 ILE H H 1 9.184 0.001 . 1 . . . . . . . . 5039 1 22 . 1 1 6 6 ILE HA H 1 4.103 0.000 . 1 . . . . . . . . 5039 1 23 . 1 1 6 6 ILE HB H 1 2.033 0.000 . 1 . . . . . . . . 5039 1 24 . 1 1 6 6 ILE HG12 H 1 1.215 0.000 . 2 . . . . . . . . 5039 1 25 . 1 1 6 6 ILE HG13 H 1 1.082 0.000 . 2 . . . . . . . . 5039 1 26 . 1 1 6 6 ILE HD11 H 1 0.705 0.000 . 1 . . . . . . . . 5039 1 27 . 1 1 6 6 ILE HD12 H 1 0.705 0.000 . 1 . . . . . . . . 5039 1 28 . 1 1 6 6 ILE HD13 H 1 0.705 0.000 . 1 . . . . . . . . 5039 1 29 . 1 1 7 7 ALA H H 1 8.855 0.000 . 1 . . . . . . . . 5039 1 30 . 1 1 7 7 ALA HA H 1 4.192 0.000 . 1 . . . . . . . . 5039 1 31 . 1 1 7 7 ALA HB1 H 1 1.371 0.000 . 1 . . . . . . . . 5039 1 32 . 1 1 7 7 ALA HB2 H 1 1.371 0.000 . 1 . . . . . . . . 5039 1 33 . 1 1 7 7 ALA HB3 H 1 1.371 0.000 . 1 . . . . . . . . 5039 1 34 . 1 1 8 8 PRO HA H 1 4.395 0.000 . 1 . . . . . . . . 5039 1 35 . 1 1 8 8 PRO HB2 H 1 2.311 0.000 . 1 . . . . . . . . 5039 1 36 . 1 1 8 8 PRO HB3 H 1 2.098 0.000 . 1 . . . . . . . . 5039 1 37 . 1 1 8 8 PRO HD2 H 1 3.700 0.000 . 1 . . . . . . . . 5039 1 38 . 1 1 8 8 PRO HD3 H 1 3.578 0.000 . 1 . . . . . . . . 5039 1 39 . 1 1 9 9 GLY H H 1 9.484 0.001 . 1 . . . . . . . . 5039 1 40 . 1 1 9 9 GLY HA2 H 1 3.992 0.369 . 1 . . . . . . . . 5039 1 41 . 1 1 9 9 GLY HA3 H 1 3.408 0.000 . 1 . . . . . . . . 5039 1 42 . 1 1 10 10 ALA H H 1 7.358 0.000 . 1 . . . . . . . . 5039 1 43 . 1 1 10 10 ALA HA H 1 4.721 0.000 . 1 . . . . . . . . 5039 1 44 . 1 1 10 10 ALA HB1 H 1 1.404 0.003 . 1 . . . . . . . . 5039 1 45 . 1 1 10 10 ALA HB2 H 1 1.404 0.003 . 1 . . . . . . . . 5039 1 46 . 1 1 10 10 ALA HB3 H 1 1.404 0.003 . 1 . . . . . . . . 5039 1 47 . 1 1 11 11 PRO HA H 1 4.673 0.000 . 1 . . . . . . . . 5039 1 48 . 1 1 11 11 PRO HG2 H 1 2.039 0.019 . 1 . . . . . . . . 5039 1 49 . 1 1 11 11 PRO HG3 H 1 1.920 0.018 . 1 . . . . . . . . 5039 1 50 . 1 1 11 11 PRO HD2 H 1 3.793 0.000 . 1 . . . . . . . . 5039 1 51 . 1 1 11 11 PRO HD3 H 1 3.596 0.000 . 1 . . . . . . . . 5039 1 52 . 1 1 12 12 CYS H H 1 7.339 0.000 . 1 . . . . . . . . 5039 1 53 . 1 1 12 12 CYS HA H 1 5.007 0.000 . 1 . . . . . . . . 5039 1 54 . 1 1 12 12 CYS HB2 H 1 3.451 0.028 . 1 . . . . . . . . 5039 1 55 . 1 1 12 12 CYS HB3 H 1 2.809 0.000 . 1 . . . . . . . . 5039 1 56 . 1 1 13 13 PHE H H 1 9.835 0.001 . 1 . . . . . . . . 5039 1 57 . 1 1 13 13 PHE HA H 1 4.233 0.003 . 1 . . . . . . . . 5039 1 58 . 1 1 13 13 PHE HB2 H 1 2.986 0.000 . 1 . . . . . . . . 5039 1 59 . 1 1 13 13 PHE HB3 H 1 2.897 0.002 . 1 . . . . . . . . 5039 1 60 . 1 1 13 13 PHE HD1 H 1 7.125 0.002 . 3 . . . . . . . . 5039 1 61 . 1 1 13 13 PHE HZ H 1 7.408 0.000 . 1 . . . . . . . . 5039 1 62 . 1 1 14 14 GLY H H 1 8.559 0.001 . 1 . . . . . . . . 5039 1 63 . 1 1 14 14 GLY HA2 H 1 3.757 0.000 . 1 . . . . . . . . 5039 1 64 . 1 1 14 14 GLY HA3 H 1 3.357 0.000 . 1 . . . . . . . . 5039 1 65 . 1 1 15 15 THR H H 1 7.254 0.000 . 1 . . . . . . . . 5039 1 66 . 1 1 15 15 THR HA H 1 4.050 0.002 . 1 . . . . . . . . 5039 1 67 . 1 1 15 15 THR HB H 1 4.095 0.061 . 1 . . . . . . . . 5039 1 68 . 1 1 15 15 THR HG21 H 1 1.027 0.000 . 1 . . . . . . . . 5039 1 69 . 1 1 15 15 THR HG22 H 1 1.027 0.000 . 1 . . . . . . . . 5039 1 70 . 1 1 15 15 THR HG23 H 1 1.027 0.000 . 1 . . . . . . . . 5039 1 71 . 1 1 16 16 ASP H H 1 8.926 0.000 . 1 . . . . . . . . 5039 1 72 . 1 1 16 16 ASP HA H 1 4.357 0.000 . 1 . . . . . . . . 5039 1 73 . 1 1 16 16 ASP HB2 H 1 3.063 0.000 . 1 . . . . . . . . 5039 1 74 . 1 1 16 16 ASP HB3 H 1 2.793 0.000 . 1 . . . . . . . . 5039 1 75 . 1 1 17 17 LYS H H 1 7.383 0.000 . 1 . . . . . . . . 5039 1 76 . 1 1 17 17 LYS HA H 1 4.658 0.000 . 1 . . . . . . . . 5039 1 77 . 1 1 17 17 LYS HZ1 H 1 7.518 0.003 . 1 . . . . . . . . 5039 1 78 . 1 1 17 17 LYS HZ2 H 1 7.518 0.003 . 1 . . . . . . . . 5039 1 79 . 1 1 17 17 LYS HZ3 H 1 7.518 0.003 . 1 . . . . . . . . 5039 1 80 . 1 1 18 18 PRO HA H 1 4.516 0.000 . 1 . . . . . . . . 5039 1 81 . 1 1 18 18 PRO HG2 H 1 1.945 0.000 . 1 . . . . . . . . 5039 1 82 . 1 1 18 18 PRO HG3 H 1 1.763 0.000 . 1 . . . . . . . . 5039 1 83 . 1 1 18 18 PRO HD2 H 1 3.769 0.000 . 1 . . . . . . . . 5039 1 84 . 1 1 18 18 PRO HD3 H 1 3.632 0.000 . 1 . . . . . . . . 5039 1 85 . 1 1 19 19 CYS H H 1 8.857 0.000 . 1 . . . . . . . . 5039 1 86 . 1 1 19 19 CYS HA H 1 4.567 0.000 . 1 . . . . . . . . 5039 1 87 . 1 1 19 19 CYS HB2 H 1 3.224 0.184 . 1 . . . . . . . . 5039 1 88 . 1 1 19 19 CYS HB3 H 1 2.772 0.000 . 1 . . . . . . . . 5039 1 89 . 1 1 20 20 CYS H H 1 9.385 0.000 . 1 . . . . . . . . 5039 1 90 . 1 1 20 20 CYS HA H 1 4.211 0.000 . 1 . . . . . . . . 5039 1 91 . 1 1 20 20 CYS HB2 H 1 3.120 0.000 . 1 . . . . . . . . 5039 1 92 . 1 1 20 20 CYS HB3 H 1 2.488 0.000 . 1 . . . . . . . . 5039 1 93 . 1 1 21 21 ASN H H 1 8.397 0.000 . 1 . . . . . . . . 5039 1 94 . 1 1 21 21 ASN HA H 1 4.810 0.000 . 1 . . . . . . . . 5039 1 95 . 1 1 21 21 ASN HB2 H 1 2.778 0.000 . 1 . . . . . . . . 5039 1 96 . 1 1 21 21 ASN HB3 H 1 2.667 0.018 . 1 . . . . . . . . 5039 1 97 . 1 1 21 21 ASN HD21 H 1 7.707 0.002 . 1 . . . . . . . . 5039 1 98 . 1 1 21 21 ASN HD22 H 1 7.081 0.000 . 1 . . . . . . . . 5039 1 99 . 1 1 22 22 PRO HA H 1 4.482 0.001 . 1 . . . . . . . . 5039 1 100 . 1 1 22 22 PRO HD2 H 1 4.074 0.000 . 1 . . . . . . . . 5039 1 101 . 1 1 22 22 PRO HD3 H 1 3.826 0.000 . 1 . . . . . . . . 5039 1 102 . 1 1 23 23 ARG H H 1 7.902 0.000 . 1 . . . . . . . . 5039 1 103 . 1 1 23 23 ARG HA H 1 4.277 0.000 . 1 . . . . . . . . 5039 1 104 . 1 1 23 23 ARG HE H 1 7.276 0.000 . 2 . . . . . . . . 5039 1 105 . 1 1 24 24 ALA H H 1 7.654 0.001 . 1 . . . . . . . . 5039 1 106 . 1 1 24 24 ALA HA H 1 4.681 0.001 . 1 . . . . . . . . 5039 1 107 . 1 1 24 24 ALA HB1 H 1 1.167 0.001 . 1 . . . . . . . . 5039 1 108 . 1 1 24 24 ALA HB2 H 1 1.167 0.001 . 1 . . . . . . . . 5039 1 109 . 1 1 24 24 ALA HB3 H 1 1.167 0.001 . 1 . . . . . . . . 5039 1 110 . 1 1 25 25 TRP H H 1 8.497 0.000 . 1 . . . . . . . . 5039 1 111 . 1 1 25 25 TRP HA H 1 4.847 0.000 . 1 . . . . . . . . 5039 1 112 . 1 1 25 25 TRP HB2 H 1 3.219 0.018 . 1 . . . . . . . . 5039 1 113 . 1 1 25 25 TRP HB3 H 1 3.106 0.001 . 1 . . . . . . . . 5039 1 114 . 1 1 25 25 TRP HD1 H 1 7.160 0.000 . 1 . . . . . . . . 5039 1 115 . 1 1 25 25 TRP HE3 H 1 7.584 0.002 . 1 . . . . . . . . 5039 1 116 . 1 1 25 25 TRP HE1 H 1 10.118 0.000 . 1 . . . . . . . . 5039 1 117 . 1 1 25 25 TRP HZ3 H 1 7.167 0.000 . 1 . . . . . . . . 5039 1 118 . 1 1 25 25 TRP HZ2 H 1 7.252 0.025 . 1 . . . . . . . . 5039 1 119 . 1 1 25 25 TRP HH2 H 1 7.469 0.000 . 1 . . . . . . . . 5039 1 120 . 1 1 26 26 CYS H H 1 9.267 0.001 . 1 . . . . . . . . 5039 1 121 . 1 1 26 26 CYS HA H 1 4.537 0.000 . 1 . . . . . . . . 5039 1 122 . 1 1 26 26 CYS HB2 H 1 3.052 0.026 . 1 . . . . . . . . 5039 1 123 . 1 1 26 26 CYS HB3 H 1 2.865 0.000 . 1 . . . . . . . . 5039 1 124 . 1 1 27 27 SER H H 1 8.431 0.001 . 1 . . . . . . . . 5039 1 125 . 1 1 27 27 SER HA H 1 4.778 0.001 . 1 . . . . . . . . 5039 1 126 . 1 1 27 27 SER HB2 H 1 3.998 0.024 . 1 . . . . . . . . 5039 1 127 . 1 1 27 27 SER HB3 H 1 3.972 0.000 . 1 . . . . . . . . 5039 1 128 . 1 1 28 28 SER H H 1 9.305 0.000 . 1 . . . . . . . . 5039 1 129 . 1 1 28 28 SER HA H 1 3.972 0.000 . 1 . . . . . . . . 5039 1 130 . 1 1 28 28 SER HB2 H 1 3.719 0.005 . 1 . . . . . . . . 5039 1 131 . 1 1 28 28 SER HB3 H 1 3.569 0.002 . 1 . . . . . . . . 5039 1 132 . 1 1 29 29 TYR H H 1 7.786 0.000 . 1 . . . . . . . . 5039 1 133 . 1 1 29 29 TYR HA H 1 4.289 0.000 . 1 . . . . . . . . 5039 1 134 . 1 1 29 29 TYR HB2 H 1 3.016 0.000 . 1 . . . . . . . . 5039 1 135 . 1 1 29 29 TYR HB3 H 1 2.843 0.000 . 1 . . . . . . . . 5039 1 136 . 1 1 29 29 TYR HD1 H 1 7.066 0.000 . 3 . . . . . . . . 5039 1 137 . 1 1 29 29 TYR HE1 H 1 6.806 0.000 . 3 . . . . . . . . 5039 1 138 . 1 1 30 30 ALA H H 1 7.727 0.000 . 1 . . . . . . . . 5039 1 139 . 1 1 30 30 ALA HA H 1 4.174 0.000 . 1 . . . . . . . . 5039 1 140 . 1 1 30 30 ALA HB1 H 1 1.318 0.000 . 1 . . . . . . . . 5039 1 141 . 1 1 30 30 ALA HB2 H 1 1.318 0.000 . 1 . . . . . . . . 5039 1 142 . 1 1 30 30 ALA HB3 H 1 1.318 0.000 . 1 . . . . . . . . 5039 1 143 . 1 1 31 31 ASN H H 1 8.293 0.000 . 1 . . . . . . . . 5039 1 144 . 1 1 31 31 ASN HA H 1 4.470 0.000 . 1 . . . . . . . . 5039 1 145 . 1 1 31 31 ASN HB2 H 1 3.287 0.000 . 1 . . . . . . . . 5039 1 146 . 1 1 31 31 ASN HB3 H 1 2.342 0.000 . 1 . . . . . . . . 5039 1 147 . 1 1 31 31 ASN HD21 H 1 7.513 0.000 . 1 . . . . . . . . 5039 1 148 . 1 1 31 31 ASN HD22 H 1 7.222 0.001 . 1 . . . . . . . . 5039 1 149 . 1 1 32 32 LYS H H 1 7.111 0.000 . 1 . . . . . . . . 5039 1 150 . 1 1 32 32 LYS HA H 1 4.466 0.000 . 1 . . . . . . . . 5039 1 151 . 1 1 32 32 LYS HB2 H 1 1.848 0.000 . 1 . . . . . . . . 5039 1 152 . 1 1 32 32 LYS HB3 H 1 1.329 0.001 . 1 . . . . . . . . 5039 1 153 . 1 1 32 32 LYS HG2 H 1 1.180 0.021 . 1 . . . . . . . . 5039 1 154 . 1 1 32 32 LYS HG3 H 1 1.071 0.021 . 1 . . . . . . . . 5039 1 155 . 1 1 32 32 LYS HD2 H 1 1.568 0.003 . 1 . . . . . . . . 5039 1 156 . 1 1 32 32 LYS HD3 H 1 1.500 0.000 . 1 . . . . . . . . 5039 1 157 . 1 1 33 33 CYS H H 1 9.674 0.000 . 1 . . . . . . . . 5039 1 158 . 1 1 33 33 CYS HA H 1 4.654 0.000 . 1 . . . . . . . . 5039 1 159 . 1 1 33 33 CYS HB2 H 1 3.095 0.000 . 1 . . . . . . . . 5039 1 160 . 1 1 33 33 CYS HB3 H 1 2.618 0.239 . 1 . . . . . . . . 5039 1 161 . 1 1 34 34 LEU H H 1 8.639 0.001 . 1 . . . . . . . . 5039 1 162 . 1 1 34 34 LEU HA H 1 4.507 0.000 . 1 . . . . . . . . 5039 1 163 . 1 1 34 34 LEU HG H 1 1.361 0.016 . 1 . . . . . . . . 5039 1 164 . 1 1 34 34 LEU HD11 H 1 0.830 0.020 . 2 . . . . . . . . 5039 1 165 . 1 1 34 34 LEU HD12 H 1 0.830 0.020 . 2 . . . . . . . . 5039 1 166 . 1 1 34 34 LEU HD13 H 1 0.830 0.020 . 2 . . . . . . . . 5039 1 167 . 1 1 34 34 LEU HD21 H 1 0.787 0.000 . 2 . . . . . . . . 5039 1 168 . 1 1 34 34 LEU HD22 H 1 0.787 0.000 . 2 . . . . . . . . 5039 1 169 . 1 1 34 34 LEU HD23 H 1 0.787 0.000 . 2 . . . . . . . . 5039 1 stop_ save_