################################### # 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 6294 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 6294 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 GLU HA H 1 4.351 0.02 . 1 . . . . . . . . 6294 1 2 . 1 1 1 1 GLU HG2 H 1 2.404 0.02 . 2 . . . . . . . . 6294 1 3 . 1 1 1 1 GLU HB2 H 1 2.207 0.02 . 1 . . . . . . . . 6294 1 4 . 1 1 1 1 GLU HB3 H 1 2.207 0.02 . 1 . . . . . . . . 6294 1 5 . 1 1 1 1 GLU HG3 H 1 2.512 0.02 . 2 . . . . . . . . 6294 1 6 . 1 1 2 2 THR H H 1 8.916 0.02 . 1 . . . . . . . . 6294 1 7 . 1 1 2 2 THR HA H 1 4.785 0.02 . 1 . . . . . . . . 6294 1 8 . 1 1 2 2 THR HB H 1 4.883 0.02 . 1 . . . . . . . . 6294 1 9 . 1 1 2 2 THR HG21 H 1 1.383 0.02 . 1 . . . . . . . . 6294 1 10 . 1 1 2 2 THR HG22 H 1 1.383 0.02 . 1 . . . . . . . . 6294 1 11 . 1 1 2 2 THR HG23 H 1 1.383 0.02 . 1 . . . . . . . . 6294 1 12 . 1 1 3 3 PRO HA H 1 4.289 0.02 . 1 . . . . . . . . 6294 1 13 . 1 1 3 3 PRO HB2 H 1 2.472 0.02 . 1 . . . . . . . . 6294 1 14 . 1 1 3 3 PRO HB3 H 1 2.472 0.02 . 1 . . . . . . . . 6294 1 15 . 1 1 3 3 PRO HD2 H 1 3.995 0.02 . 1 . . . . . . . . 6294 1 16 . 1 1 3 3 PRO HD3 H 1 3.995 0.02 . 1 . . . . . . . . 6294 1 17 . 1 1 3 3 PRO HG2 H 1 2.023 0.02 . 1 . . . . . . . . 6294 1 18 . 1 1 3 3 PRO HG3 H 1 2.023 0.02 . 1 . . . . . . . . 6294 1 19 . 1 1 4 4 ALA H H 1 8.053 0.02 . 1 . . . . . . . . 6294 1 20 . 1 1 4 4 ALA HA H 1 4.199 0.02 . 1 . . . . . . . . 6294 1 21 . 1 1 4 4 ALA HB1 H 1 1.469 0.02 . 1 . . . . . . . . 6294 1 22 . 1 1 4 4 ALA HB2 H 1 1.469 0.02 . 1 . . . . . . . . 6294 1 23 . 1 1 4 4 ALA HB3 H 1 1.469 0.02 . 1 . . . . . . . . 6294 1 24 . 1 1 5 5 GLN H H 1 7.753 0.02 . 1 . . . . . . . . 6294 1 25 . 1 1 5 5 GLN HA H 1 4.048 0.02 . 1 . . . . . . . . 6294 1 26 . 1 1 5 5 GLN HG2 H 1 2.09 0.02 . 2 . . . . . . . . 6294 1 27 . 1 1 5 5 GLN HG3 H 1 2.542 0.02 . 2 . . . . . . . . 6294 1 28 . 1 1 5 5 GLN HB2 H 1 2.46 0.02 . 1 . . . . . . . . 6294 1 29 . 1 1 5 5 GLN HB3 H 1 2.46 0.02 . 1 . . . . . . . . 6294 1 30 . 1 1 5 5 GLN HE21 H 1 7.503 0.02 . 2 . . . . . . . . 6294 1 31 . 1 1 5 5 GLN HE22 H 1 6.846 0.02 . 2 . . . . . . . . 6294 1 32 . 1 1 6 6 ARG H H 1 8.374 0.02 . 1 . . . . . . . . 6294 1 33 . 1 1 6 6 ARG HA H 1 4.042 0.02 . 1 . . . . . . . . 6294 1 34 . 1 1 6 6 ARG HB2 H 1 1.873 0.02 . 2 . . . . . . . . 6294 1 35 . 1 1 6 6 ARG HG2 H 1 1.604 0.02 . 2 . . . . . . . . 6294 1 36 . 1 1 6 6 ARG HB3 H 1 2.013 0.02 . 2 . . . . . . . . 6294 1 37 . 1 1 6 6 ARG HD2 H 1 3.225 0.02 . 1 . . . . . . . . 6294 1 38 . 1 1 6 6 ARG HD3 H 1 3.225 0.02 . 1 . . . . . . . . 6294 1 39 . 1 1 6 6 ARG HG3 H 1 1.7 0.02 . 2 . . . . . . . . 6294 1 40 . 1 1 6 6 ARG HE H 1 7.341 0.02 . 1 . . . . . . . . 6294 1 41 . 1 1 7 7 GLN H H 1 8.348 0.02 . 1 . . . . . . . . 6294 1 42 . 1 1 7 7 GLN HA H 1 4.025 0.02 . 1 . . . . . . . . 6294 1 43 . 1 1 7 7 GLN HG2 H 1 2.369 0.02 . 2 . . . . . . . . 6294 1 44 . 1 1 7 7 GLN HB2 H 1 2.207 0.02 . 1 . . . . . . . . 6294 1 45 . 1 1 7 7 GLN HB3 H 1 2.207 0.02 . 1 . . . . . . . . 6294 1 46 . 1 1 7 7 GLN HG3 H 1 2.448 0.02 . 2 . . . . . . . . 6294 1 47 . 1 1 8 8 ALA H H 1 8.003 0.02 . 1 . . . . . . . . 6294 1 48 . 1 1 8 8 ALA HA H 1 4.119 0.02 . 1 . . . . . . . . 6294 1 49 . 1 1 8 8 ALA HB1 H 1 1.562 0.02 . 1 . . . . . . . . 6294 1 50 . 1 1 8 8 ALA HB2 H 1 1.562 0.02 . 1 . . . . . . . . 6294 1 51 . 1 1 8 8 ALA HB3 H 1 1.562 0.02 . 1 . . . . . . . . 6294 1 52 . 1 1 9 9 ARG H H 1 7.973 0.02 . 1 . . . . . . . . 6294 1 53 . 1 1 9 9 ARG HA H 1 4.044 0.02 . 1 . . . . . . . . 6294 1 54 . 1 1 9 9 ARG HB2 H 1 1.995 0.02 . 2 . . . . . . . . 6294 1 55 . 1 1 9 9 ARG HG2 H 1 1.649 0.02 . 2 . . . . . . . . 6294 1 56 . 1 1 9 9 ARG HD2 H 1 3.224 0.02 . 2 . . . . . . . . 6294 1 57 . 1 1 9 9 ARG HB3 H 1 2.113 0.02 . 2 . . . . . . . . 6294 1 58 . 1 1 9 9 ARG HD3 H 1 3.304 0.02 . 2 . . . . . . . . 6294 1 59 . 1 1 9 9 ARG HG3 H 1 1.775 0.02 . 2 . . . . . . . . 6294 1 60 . 1 1 9 9 ARG HE H 1 8.128 0.02 . 1 . . . . . . . . 6294 1 61 . 1 1 10 10 LEU H H 1 8.284 0.02 . 1 . . . . . . . . 6294 1 62 . 1 1 10 10 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 6294 1 63 . 1 1 10 10 LEU HB2 H 1 1.64 0.02 . 2 . . . . . . . . 6294 1 64 . 1 1 10 10 LEU HB3 H 1 1.928 0.02 . 2 . . . . . . . . 6294 1 65 . 1 1 10 10 LEU HD11 H 1 0.924 0.02 . 1 . . . . . . . . 6294 1 66 . 1 1 10 10 LEU HD12 H 1 0.924 0.02 . 1 . . . . . . . . 6294 1 67 . 1 1 10 10 LEU HD13 H 1 0.924 0.02 . 1 . . . . . . . . 6294 1 68 . 1 1 10 10 LEU HD21 H 1 0.924 0.02 . 1 . . . . . . . . 6294 1 69 . 1 1 10 10 LEU HD22 H 1 0.924 0.02 . 1 . . . . . . . . 6294 1 70 . 1 1 10 10 LEU HD23 H 1 0.924 0.02 . 1 . . . . . . . . 6294 1 71 . 1 1 10 10 LEU HG H 1 1.842 0.02 . 1 . . . . . . . . 6294 1 72 . 1 1 11 11 LEU H H 1 8.499 0.02 . 1 . . . . . . . . 6294 1 73 . 1 1 11 11 LEU HA H 1 4.127 0.02 . 1 . . . . . . . . 6294 1 74 . 1 1 11 11 LEU HB2 H 1 1.655 0.02 . 2 . . . . . . . . 6294 1 75 . 1 1 11 11 LEU HB3 H 1 1.929 0.02 . 2 . . . . . . . . 6294 1 76 . 1 1 11 11 LEU HD11 H 1 0.931 0.02 . 1 . . . . . . . . 6294 1 77 . 1 1 11 11 LEU HD12 H 1 0.931 0.02 . 1 . . . . . . . . 6294 1 78 . 1 1 11 11 LEU HD13 H 1 0.931 0.02 . 1 . . . . . . . . 6294 1 79 . 1 1 11 11 LEU HD21 H 1 0.931 0.02 . 1 . . . . . . . . 6294 1 80 . 1 1 11 11 LEU HD22 H 1 0.931 0.02 . 1 . . . . . . . . 6294 1 81 . 1 1 11 11 LEU HD23 H 1 0.931 0.02 . 1 . . . . . . . . 6294 1 82 . 1 1 11 11 LEU HG H 1 1.825 0.02 . 1 . . . . . . . . 6294 1 83 . 1 1 12 12 ARG H H 1 8.035 0.02 . 1 . . . . . . . . 6294 1 84 . 1 1 12 12 ARG HA H 1 4.092 0.02 . 1 . . . . . . . . 6294 1 85 . 1 1 12 12 ARG HB2 H 1 2.018 0.02 . 1 . . . . . . . . 6294 1 86 . 1 1 12 12 ARG HB3 H 1 2.018 0.02 . 1 . . . . . . . . 6294 1 87 . 1 1 12 12 ARG HD2 H 1 3.225 0.02 . 1 . . . . . . . . 6294 1 88 . 1 1 12 12 ARG HD3 H 1 3.225 0.02 . 1 . . . . . . . . 6294 1 89 . 1 1 12 12 ARG HG2 H 1 1.682 0.02 . 1 . . . . . . . . 6294 1 90 . 1 1 12 12 ARG HG3 H 1 1.682 0.02 . 1 . . . . . . . . 6294 1 91 . 1 1 12 12 ARG HE H 1 7.204 0.02 . 1 . . . . . . . . 6294 1 92 . 1 1 13 13 MET H H 1 8.532 0.02 . 1 . . . . . . . . 6294 1 93 . 1 1 13 13 MET HA H 1 4.293 0.02 . 1 . . . . . . . . 6294 1 94 . 1 1 13 13 MET HG2 H 1 2.628 0.02 . 2 . . . . . . . . 6294 1 95 . 1 1 13 13 MET HB2 H 1 2.288 0.02 . 1 . . . . . . . . 6294 1 96 . 1 1 13 13 MET HB3 H 1 2.288 0.02 . 1 . . . . . . . . 6294 1 97 . 1 1 13 13 MET HG3 H 1 2.832 0.02 . 2 . . . . . . . . 6294 1 98 . 1 1 14 14 SER H H 1 8.354 0.02 . 1 . . . . . . . . 6294 1 99 . 1 1 14 14 SER HA H 1 4.294 0.02 . 1 . . . . . . . . 6294 1 100 . 1 1 14 14 SER HB2 H 1 4.031 0.02 . 2 . . . . . . . . 6294 1 101 . 1 1 14 14 SER HB3 H 1 4.142 0.02 . 2 . . . . . . . . 6294 1 102 . 1 1 15 15 ALA H H 1 8.119 0.02 . 1 . . . . . . . . 6294 1 103 . 1 1 15 15 ALA HA H 1 4.218 0.02 . 1 . . . . . . . . 6294 1 104 . 1 1 15 15 ALA HB1 H 1 1.526 0.02 . 1 . . . . . . . . 6294 1 105 . 1 1 15 15 ALA HB2 H 1 1.526 0.02 . 1 . . . . . . . . 6294 1 106 . 1 1 15 15 ALA HB3 H 1 1.526 0.02 . 1 . . . . . . . . 6294 1 107 . 1 1 16 16 TYR H H 1 8.104 0.02 . 1 . . . . . . . . 6294 1 108 . 1 1 16 16 TYR HA H 1 4.299 0.02 . 1 . . . . . . . . 6294 1 109 . 1 1 16 16 TYR HB2 H 1 3.212 0.02 . 1 . . . . . . . . 6294 1 110 . 1 1 16 16 TYR HB3 H 1 3.212 0.02 . 1 . . . . . . . . 6294 1 111 . 1 1 16 16 TYR HD2 H 1 7.184 0.02 . 1 . . . . . . . . 6294 1 112 . 1 1 16 16 TYR HD1 H 1 7.184 0.02 . 1 . . . . . . . . 6294 1 113 . 1 1 16 16 TYR HE1 H 1 6.853 0.02 . 1 . . . . . . . . 6294 1 114 . 1 1 16 16 TYR HE2 H 1 6.853 0.02 . 1 . . . . . . . . 6294 1 115 . 1 1 17 17 ALA H H 1 8.264 0.02 . 1 . . . . . . . . 6294 1 116 . 1 1 17 17 ALA HA H 1 4.068 0.02 . 1 . . . . . . . . 6294 1 117 . 1 1 17 17 ALA HB1 H 1 1.565 0.02 . 1 . . . . . . . . 6294 1 118 . 1 1 17 17 ALA HB2 H 1 1.565 0.02 . 1 . . . . . . . . 6294 1 119 . 1 1 17 17 ALA HB3 H 1 1.565 0.02 . 1 . . . . . . . . 6294 1 120 . 1 1 18 18 ALA H H 1 7.978 0.02 . 1 . . . . . . . . 6294 1 121 . 1 1 18 18 ALA HA H 1 4.212 0.02 . 1 . . . . . . . . 6294 1 122 . 1 1 18 18 ALA HB1 H 1 1.538 0.02 . 1 . . . . . . . . 6294 1 123 . 1 1 18 18 ALA HB2 H 1 1.538 0.02 . 1 . . . . . . . . 6294 1 124 . 1 1 18 18 ALA HB3 H 1 1.538 0.02 . 1 . . . . . . . . 6294 1 125 . 1 1 19 19 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 6294 1 126 . 1 1 19 19 LYS HA H 1 4.216 0.02 . 1 . . . . . . . . 6294 1 127 . 1 1 19 19 LYS HB2 H 1 1.929 0.02 . 1 . . . . . . . . 6294 1 128 . 1 1 19 19 LYS HB3 H 1 1.929 0.02 . 1 . . . . . . . . 6294 1 129 . 1 1 19 19 LYS HG2 H 1 1.504 0.02 . 2 . . . . . . . . 6294 1 130 . 1 1 19 19 LYS HG3 H 1 1.572 0.02 . 2 . . . . . . . . 6294 1 131 . 1 1 19 19 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 6294 1 132 . 1 1 19 19 LYS HD3 H 1 1.72 0.02 . 1 . . . . . . . . 6294 1 133 . 1 1 19 19 LYS HE2 H 1 3.011 0.02 . 1 . . . . . . . . 6294 1 134 . 1 1 19 19 LYS HE3 H 1 3.011 0.02 . 1 . . . . . . . . 6294 1 135 . 1 1 19 19 LYS HZ1 H 1 7.660 0.02 . 1 . . . . . . . . 6294 1 136 . 1 1 19 19 LYS HZ2 H 1 7.660 0.02 . 1 . . . . . . . . 6294 1 137 . 1 1 19 19 LYS HZ3 H 1 7.660 0.02 . 1 . . . . . . . . 6294 1 138 . 1 1 20 20 ARG H H 1 8.051 0.02 . 1 . . . . . . . . 6294 1 139 . 1 1 20 20 ARG HA H 1 4.204 0.02 . 1 . . . . . . . . 6294 1 140 . 1 1 20 20 ARG HB2 H 1 1.781 0.02 . 2 . . . . . . . . 6294 1 141 . 1 1 20 20 ARG HB3 H 1 1.888 0.02 . 2 . . . . . . . . 6294 1 142 . 1 1 20 20 ARG HD2 H 1 3.144 0.02 . 1 . . . . . . . . 6294 1 143 . 1 1 20 20 ARG HD3 H 1 3.144 0.02 . 1 . . . . . . . . 6294 1 144 . 1 1 20 20 ARG HG2 H 1 1.601 0.02 . 1 . . . . . . . . 6294 1 145 . 1 1 20 20 ARG HG3 H 1 1.601 0.02 . 1 . . . . . . . . 6294 1 146 . 1 1 20 20 ARG HE H 1 7.221 0.02 . 1 . . . . . . . . 6294 1 147 . 1 1 21 21 GLN H H 1 8.077 0.02 . 1 . . . . . . . . 6294 1 148 . 1 1 21 21 GLN HA H 1 4.322 0.02 . 1 . . . . . . . . 6294 1 149 . 1 1 21 21 GLN HB2 H 1 2.107 0.02 . 2 . . . . . . . . 6294 1 150 . 1 1 21 21 GLN HB3 H 1 2.205 0.02 . 2 . . . . . . . . 6294 1 151 . 1 1 21 21 GLN HG2 H 1 2.467 0.02 . 1 . . . . . . . . 6294 1 152 . 1 1 21 21 GLN HG3 H 1 2.467 0.02 . 1 . . . . . . . . 6294 1 153 . 1 1 21 21 GLN HE21 H 1 7.503 0.02 . 2 . . . . . . . . 6294 1 154 . 1 1 21 21 GLN HE22 H 1 6.846 0.02 . 2 . . . . . . . . 6294 1 155 . 1 1 22 22 ALA H H 1 8.022 0.02 . 1 . . . . . . . . 6294 1 156 . 1 1 22 22 ALA HA H 1 4.439 0.02 . 1 . . . . . . . . 6294 1 157 . 1 1 22 22 ALA HB1 H 1 1.493 0.02 . 1 . . . . . . . . 6294 1 158 . 1 1 22 22 ALA HB2 H 1 1.493 0.02 . 1 . . . . . . . . 6294 1 159 . 1 1 22 22 ALA HB3 H 1 1.493 0.02 . 1 . . . . . . . . 6294 1 160 . 1 1 23 23 SER H H 1 7.977 0.02 . 1 . . . . . . . . 6294 1 161 . 1 1 23 23 SER HA H 1 4.515 0.02 . 1 . . . . . . . . 6294 1 162 . 1 1 23 23 SER HB2 H 1 3.945 0.02 . 2 . . . . . . . . 6294 1 163 . 1 1 23 23 SER HB3 H 1 4.019 0.02 . 2 . . . . . . . . 6294 1 stop_ save_