################################### # 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 25424 _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 NOESY' . . . 25424 1 2 '2D 1H-1H TOCSY' . . . 25424 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 SER HB2 H 1 4.264 . . 2 . . . . 1 SER HB2 . 25424 1 2 . 1 1 1 1 SER HB3 H 1 4.033 . . 2 . . . . 1 SER HB3 . 25424 1 3 . 1 1 2 2 CYS H H 1 9.170 . . 1 . . . A 2 CYS H . 25424 1 4 . 1 1 2 2 CYS HA H 1 5.938 . . 1 . . . A 2 CYS HA . 25424 1 5 . 1 1 2 2 CYS HB2 H 1 3.256 . . 2 . . . A 2 CYS HB2 . 25424 1 6 . 1 1 2 2 CYS HB3 H 1 2.613 . . 2 . . . A 2 CYS HB3 . 25424 1 7 . 1 1 3 3 THR H H 1 9.174 . . 1 . . . A 3 THR H . 25424 1 8 . 1 1 3 3 THR HA H 1 4.383 . . 1 . . . A 3 THR HA . 25424 1 9 . 1 1 3 3 THR HB H 1 3.666 . . 1 . . . A 3 THR HB . 25424 1 10 . 1 1 3 3 THR HG21 H 1 1.110 . . 1 . . . A 3 THR HG21 . 25424 1 11 . 1 1 3 3 THR HG22 H 1 1.110 . . 1 . . . A 3 THR HG21 . 25424 1 12 . 1 1 3 3 THR HG23 H 1 1.110 . . 1 . . . A 3 THR HG21 . 25424 1 13 . 1 1 4 4 CYS H H 1 9.317 . . 1 . . . A 4 CYS H . 25424 1 14 . 1 1 4 4 CYS HB2 H 1 3.079 . . 2 . . . A 4 CYS HB2 . 25424 1 15 . 1 1 4 4 CYS HB3 H 1 3.009 . . 2 . . . A 4 CYS HB3 . 25424 1 16 . 1 1 5 5 ARG H H 1 9.553 . . 1 . . . A 5 ARG H . 25424 1 17 . 1 1 5 5 ARG HA H 1 4.626 . . 1 . . . A 5 ARG HA . 25424 1 18 . 1 1 5 5 ARG HB2 H 1 1.609 . . 2 . . . A 5 ARG HB1 . 25424 1 19 . 1 1 5 5 ARG HG2 H 1 1.408 . . 2 . . . A 5 ARG HG1 . 25424 1 20 . 1 1 5 5 ARG HD2 H 1 3.197 . . 2 . . . A 5 ARG HD1 . 25424 1 21 . 1 1 6 6 ARG H H 1 8.844 . . 1 . . . A 6 ARG H . 25424 1 22 . 1 1 6 6 ARG HA H 1 4.013 . . 1 . . . A 6 ARG HA . 25424 1 23 . 1 1 6 6 ARG HB2 H 1 1.677 . . 2 . . . A 6 ARG HB1 . 25424 1 24 . 1 1 6 6 ARG HG2 H 1 1.098 . . 2 . . . A 6 ARG HG2 . 25424 1 25 . 1 1 6 6 ARG HG3 H 1 0.735 . . 2 . . . A 6 ARG HG3 . 25424 1 26 . 1 1 6 6 ARG HD2 H 1 2.796 . . 2 . . . A 6 ARG HD2 . 25424 1 27 . 1 1 6 6 ARG HE H 1 6.833 . . 1 . . . A 6 ARG HE . 25424 1 28 . 1 1 7 7 ALA H H 1 7.571 . . 1 . . . A 7 ALA H . 25424 1 29 . 1 1 7 7 ALA HA H 1 4.165 . . 1 . . . A 7 ALA HA . 25424 1 30 . 1 1 7 7 ALA HB1 H 1 1.304 . . 1 . . . A 7 ALA HB1 . 25424 1 31 . 1 1 7 7 ALA HB2 H 1 1.304 . . 1 . . . A 7 ALA HB1 . 25424 1 32 . 1 1 7 7 ALA HB3 H 1 1.304 . . 1 . . . A 7 ALA HB1 . 25424 1 33 . 1 1 8 8 TRP H H 1 8.607 . . 1 . . . A 8 TRP H . 25424 1 34 . 1 1 8 8 TRP HA H 1 4.597 . . 1 . . . A 8 TRP HA . 25424 1 35 . 1 1 8 8 TRP HB2 H 1 3.433 . . 2 . . . A 8 TRP HB2 . 25424 1 36 . 1 1 8 8 TRP HB3 H 1 3.014 . . 2 . . . A 8 TRP HB3 . 25424 1 37 . 1 1 8 8 TRP HD1 H 1 7.413 . . 1 . . . A 8 TRP HD1 . 25424 1 38 . 1 1 8 8 TRP HE1 H 1 10.169 . . 2 . . . A 8 TRP HE1 . 25424 1 39 . 1 1 8 8 TRP HZ2 H 1 7.218 . . 2 . . . A 8 TRP HZ2 . 25424 1 40 . 1 1 9 9 ILE H H 1 7.162 . . 1 . . . A 9 ILE H . 25424 1 41 . 1 1 9 9 ILE HA H 1 4.371 . . 1 . . . A 9 ILE HA . 25424 1 42 . 1 1 9 9 ILE HB H 1 1.790 . . 1 . . . A 9 ILE HB . 25424 1 43 . 1 1 9 9 ILE HG12 H 1 1.156 . . 9 . . . A 9 ILE HG12 . 25424 1 44 . 1 1 9 9 ILE HD11 H 1 0.828 . . 1 . . . A 9 ILE HD11 . 25424 1 45 . 1 1 9 9 ILE HD12 H 1 0.828 . . 1 . . . A 9 ILE HD11 . 25424 1 46 . 1 1 9 9 ILE HD13 H 1 0.828 . . 1 . . . A 9 ILE HD11 . 25424 1 47 . 1 1 10 10 CYS H H 1 8.576 . . 1 . . . A 10 CYS H . 25424 1 48 . 1 1 10 10 CYS HA H 1 4.784 . . 1 . . . A 10 CYS HA . 25424 1 49 . 1 1 10 10 CYS HB2 H 1 3.657 . . 2 . . . A 10 CYS HB2 . 25424 1 50 . 1 1 10 10 CYS HB3 H 1 2.680 . . 2 . . . A 10 CYS HB3 . 25424 1 51 . 1 1 11 11 ARG H H 1 8.032 . . 1 . . . A 11 ARG H . 25424 1 52 . 1 1 11 11 ARG HA H 1 4.310 . . 1 . . . A 11 ARG HA . 25424 1 53 . 1 1 11 11 ARG HB2 H 1 1.961 . . 2 . . . A 11 ARG HB2 . 25424 1 54 . 1 1 11 11 ARG HG2 H 1 1.573 . . 2 . . . A 11 ARG HG2 . 25424 1 55 . 1 1 11 11 ARG HG3 H 1 1.347 . . 2 . . . A 11 ARG HG3 . 25424 1 56 . 1 1 12 12 TRP H H 1 8.676 . . 1 . . . A 12 TRP H . 25424 1 57 . 1 1 12 12 TRP HA H 1 4.315 . . 1 . . . A 12 TRP HA . 25424 1 58 . 1 1 12 12 TRP HB2 H 1 3.327 . . 2 . . . A 12 TRP HB2 . 25424 1 59 . 1 1 12 12 TRP HB3 H 1 3.111 . . 2 . . . A 12 TRP HB3 . 25424 1 60 . 1 1 12 12 TRP HD1 H 1 7.475 . . 1 . . . A 12 TRP HD1 . 25424 1 61 . 1 1 12 12 TRP HE1 H 1 10.202 . . 2 . . . A 12 TRP HE1 . 25424 1 62 . 1 1 12 12 TRP HZ2 H 1 7.243 . . 2 . . . A 12 TRP HZ2 . 25424 1 63 . 1 1 13 13 GLY H H 1 8.348 . . 1 . . . A 13 GLY H . 25424 1 64 . 1 1 13 13 GLY HA2 H 1 3.821 . . 2 . . . A 13 GLY HA2 . 25424 1 65 . 1 1 13 13 GLY HA3 H 1 3.154 . . 2 . . . A 13 GLY HA3 . 25424 1 66 . 1 1 14 14 GLU H H 1 7.908 . . 1 . . . A 14 GLU H . 25424 1 67 . 1 1 14 14 GLU HA H 1 4.709 . . 1 . . . A 14 GLU HA . 25424 1 68 . 1 1 14 14 GLU HB2 H 1 1.789 . . 2 . . . A 14 GLU HB2 . 25424 1 69 . 1 1 14 14 GLU HB3 H 1 1.441 . . 2 . . . A 14 GLU HB3 . 25424 1 70 . 1 1 14 14 GLU HG2 H 1 2.481 . . 2 . . . A 14 GLU HG2 . 25424 1 71 . 1 1 14 14 GLU HG3 H 1 2.072 . . 2 . . . A 14 GLU HG3 . 25424 1 72 . 1 1 15 15 ARG H H 1 9.226 . . 1 . . . A 15 ARG H . 25424 1 73 . 1 1 15 15 ARG HA H 1 4.673 . . 1 . . . A 15 ARG HA . 25424 1 74 . 1 1 15 15 ARG HB2 H 1 1.638 . . 2 . . . A 15 ARG HB1 . 25424 1 75 . 1 1 15 15 ARG HG2 H 1 1.439 . . 2 . . . A 15 ARG HG1 . 25424 1 76 . 1 1 16 16 HIS H H 1 9.458 . . 1 . . . A 16 HIS H . 25424 1 77 . 1 1 16 16 HIS HA H 1 5.263 . . 1 . . . A 16 HIS HA . 25424 1 78 . 1 1 16 16 HIS HB2 H 1 3.373 . . 2 . . . A 16 HIS HB2 . 25424 1 79 . 1 1 16 16 HIS HB3 H 1 3.295 . . 2 . . . A 16 HIS HB3 . 25424 1 80 . 1 1 16 16 HIS HD2 H 1 7.671 . . 2 . . . A 16 HIS HD2 . 25424 1 81 . 1 1 17 17 SER H H 1 8.861 . . 1 . . . A 17 SER H . 25424 1 82 . 1 1 17 17 SER HA H 1 4.610 . . 1 . . . A 17 SER HA . 25424 1 83 . 1 1 17 17 SER HB2 H 1 3.867 . . 2 . . . A 17 SER HB2 . 25424 1 84 . 1 1 17 17 SER HB3 H 1 3.364 . . 2 . . . A 17 SER HB3 . 25424 1 85 . 1 1 18 18 GLY H H 1 7.157 . . 1 . . . A 18 GLY H . 25424 1 86 . 1 1 18 18 GLY HA2 H 1 4.175 . . 2 . . . A 18 GLY HA2 . 25424 1 87 . 1 1 18 18 GLY HA3 H 1 3.538 . . 2 . . . A 18 GLY HA3 . 25424 1 88 . 1 1 19 19 LYS H H 1 8.418 . . 1 . . . A 19 LYS H . 25424 1 89 . 1 1 19 19 LYS HB2 H 1 1.925 . . 2 . . . A 19 LYS HB2 . 25424 1 90 . 1 1 19 19 LYS HB3 H 1 1.800 . . 2 . . . A 19 LYS HB3 . 25424 1 91 . 1 1 19 19 LYS HG2 H 1 1.339 . . 2 . . . A 19 LYS HG1 . 25424 1 92 . 1 1 20 20 CYS HB2 H 1 3.226 . . 2 . . . . 20 CYS HB2 . 25424 1 93 . 1 1 23 23 GLN H H 1 8.372 . . 1 . . . A 23 GLN H . 25424 1 94 . 1 1 23 23 GLN HA H 1 4.586 . . 1 . . . A 23 GLN HA . 25424 1 95 . 1 1 23 23 GLN HB2 H 1 2.788 . . 2 . . . A 23 GLN HB2 . 25424 1 96 . 1 1 23 23 GLN HB3 H 1 2.636 . . 2 . . . A 23 GLN HB3 . 25424 1 97 . 1 1 23 23 GLN HG2 H 1 1.777 . . 2 . . . A 23 GLN HG2 . 25424 1 98 . 1 1 23 23 GLN HG3 H 1 0.845 . . 2 . . . A 23 GLN HG3 . 25424 1 99 . 1 1 23 23 GLN HE21 H 1 9.038 . . 2 . . . A 23 GLN HE21 . 25424 1 100 . 1 1 25 25 GLY H H 1 8.619 . . 1 . . . A 25 GLY H . 25424 1 101 . 1 1 25 25 GLY HA2 H 1 4.205 . . 2 . . . A 25 GLY HA2 . 25424 1 102 . 1 1 25 25 GLY HA3 H 1 3.978 . . 2 . . . A 25 GLY HA3 . 25424 1 103 . 1 1 26 26 SER H H 1 8.733 . . 1 . . . A 26 SER H . 25424 1 104 . 1 1 26 26 SER HA H 1 4.420 . . 1 . . . A 26 SER HA . 25424 1 105 . 1 1 26 26 SER HB2 H 1 3.983 . . 2 . . . A 26 SER HB2 . 25424 1 106 . 1 1 27 27 THR H H 1 7.909 . . 1 . . . A 27 THR H . 25424 1 107 . 1 1 27 27 THR HA H 1 3.730 . . 1 . . . A 27 THR HA . 25424 1 108 . 1 1 27 27 THR HG21 H 1 1.085 . . 1 . . . A 27 THR HG21 . 25424 1 109 . 1 1 27 27 THR HG22 H 1 1.085 . . 1 . . . A 27 THR HG21 . 25424 1 110 . 1 1 27 27 THR HG23 H 1 1.085 . . 1 . . . A 27 THR HG21 . 25424 1 111 . 1 1 28 28 TYR H H 1 8.213 . . 1 . . . A 28 TYR H . 25424 1 112 . 1 1 28 28 TYR HA H 1 4.720 . . 1 . . . A 28 TYR HA . 25424 1 113 . 1 1 28 28 TYR HB2 H 1 2.909 . . 2 . . . A 28 TYR HB2 . 25424 1 114 . 1 1 28 28 TYR HB3 H 1 2.613 . . 2 . . . A 28 TYR HB3 . 25424 1 115 . 1 1 28 28 TYR HD2 H 1 6.782 . . 3 . . . A 28 TYR HD2 . 25424 1 116 . 1 1 28 28 TYR HE2 H 1 6.628 . . 3 . . . A 28 TYR HE2 . 25424 1 117 . 1 1 29 29 ARG H H 1 6.694 . . 1 . . . A 29 ARG H . 25424 1 118 . 1 1 29 29 ARG HB2 H 1 1.899 . . 2 . . . A 29 ARG HB2 . 25424 1 119 . 1 1 29 29 ARG HB3 H 1 1.561 . . 2 . . . A 29 ARG HB3 . 25424 1 120 . 1 1 29 29 ARG HG2 H 1 1.430 . . 2 . . . A 29 ARG HG2 . 25424 1 121 . 1 1 29 29 ARG HG3 H 1 1.563 . . 2 . . . A 29 ARG HG3 . 25424 1 122 . 1 1 29 29 ARG HD2 H 1 2.530 . . 2 . . . A 29 ARG HD2 . 25424 1 123 . 1 1 29 29 ARG HD3 H 1 2.275 . . 2 . . . A 29 ARG HD3 . 25424 1 124 . 1 1 29 29 ARG HE H 1 6.696 . . 1 . . . A 29 ARG HE . 25424 1 125 . 1 1 30 30 LEU H H 1 8.720 . . 1 . . . A 30 LEU H . 25424 1 126 . 1 1 30 30 LEU HA H 1 4.643 . . 1 . . . A 30 LEU HA . 25424 1 127 . 1 1 30 30 LEU HB2 H 1 1.656 . . 2 . . . A 30 LEU HB2 . 25424 1 128 . 1 1 30 30 LEU HD11 H 1 0.870 . . 4 . . . A 30 LEU HD11 . 25424 1 129 . 1 1 30 30 LEU HD12 H 1 0.870 . . 4 . . . A 30 LEU HD11 . 25424 1 130 . 1 1 30 30 LEU HD13 H 1 0.870 . . 4 . . . A 30 LEU HD11 . 25424 1 131 . 1 1 31 31 CYS H H 1 8.772 . . 1 . . . A 31 CYS H . 25424 1 132 . 1 1 31 31 CYS HA H 1 5.482 . . 1 . . . A 31 CYS HA . 25424 1 133 . 1 1 31 31 CYS HB2 H 1 2.767 . . 2 . . . A 31 CYS HB1 . 25424 1 134 . 1 1 31 31 CYS HB3 H 1 3.234 . . 2 . . . A 31 CYS HB3 . 25424 1 135 . 1 1 32 32 CYS H H 1 9.400 . . 1 . . . A 32 CYS H . 25424 1 136 . 1 1 32 32 CYS HA H 1 5.476 . . 1 . . . A 32 CYS HA . 25424 1 137 . 1 1 32 32 CYS HB2 H 1 3.079 . . 2 . . . A 32 CYS HB2 . 25424 1 138 . 1 1 32 32 CYS HB3 H 1 2.848 . . 2 . . . A 32 CYS HB3 . 25424 1 139 . 1 1 33 33 ARG H H 1 8.718 . . 1 . . . A 33 ARG H . 25424 1 140 . 1 1 33 33 ARG HA H 1 4.514 . . 1 . . . A 33 ARG HA . 25424 1 141 . 1 1 33 33 ARG HB2 H 1 1.911 . . 2 . . . A 33 ARG HB2 . 25424 1 142 . 1 1 33 33 ARG HD2 H 1 3.169 . . 2 . . . A 33 ARG HD1 . 25424 1 143 . 1 1 34 34 ARG H H 1 8.415 . . 1 . . . A 34 ARG H . 25424 1 144 . 1 1 34 34 ARG HA H 1 3.992 . . 1 . . . A 34 ARG HA . 25424 1 145 . 1 1 34 34 ARG HB2 H 1 1.718 . . 2 . . . A 34 ARG HB2 . 25424 1 146 . 1 1 34 34 ARG HB3 H 1 1.632 . . 2 . . . A 34 ARG HB3 . 25424 1 147 . 1 1 34 34 ARG HG2 H 1 1.518 . . 2 . . . A 34 ARG HG2 . 25424 1 148 . 1 1 34 34 ARG HD2 H 1 3.083 . . 2 . . . A 34 ARG HD1 . 25424 1 stop_ save_