################################### # 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 15359 _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' . . . 15359 1 2 '2D 1H-1H NOESY' . . . 15359 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 ARG HA H 1 4.058 . . 1 . . . . 1 ARG HA . 15359 1 2 . 1 1 1 1 ARG HB2 H 1 1.694 . . 2 . . . . 1 ARG HB1 . 15359 1 3 . 1 1 1 1 ARG HD2 H 1 2.996 . . 2 . . . . 1 ARG HD1 . 15359 1 4 . 1 1 1 1 ARG HE H 1 7.149 . . 1 . . . . 1 ARG HE . 15359 1 5 . 1 1 1 1 ARG HG2 H 1 1.456 . . 2 . . . . 1 ARG HG1 . 15359 1 6 . 1 1 2 2 TRP H H 1 8.553 . . 1 . . . . 2 TRP HN . 15359 1 7 . 1 1 2 2 TRP HA H 1 4.655 . . 1 . . . . 2 TRP HA . 15359 1 8 . 1 1 2 2 TRP HB2 H 1 2.643 . . 2 . . . . 2 TRP HB1 . 15359 1 9 . 1 1 2 2 TRP HB3 H 1 2.316 . . 2 . . . . 2 TRP HB2 . 15359 1 10 . 1 1 2 2 TRP HD1 H 1 6.844 . . 1 . . . . 2 TRP HD1 . 15359 1 11 . 1 1 2 2 TRP HE1 H 1 9.986 . . 2 . . . . 2 TRP HE1 . 15359 1 12 . 1 1 2 2 TRP HE3 H 1 7.369 . . 2 . . . . 2 TRP HE3 . 15359 1 13 . 1 1 2 2 TRP HH2 H 1 7.055 . . 1 . . . . 2 TRP HH2 . 15359 1 14 . 1 1 2 2 TRP HZ2 H 1 7.314 . . 2 . . . . 2 TRP HZ2 . 15359 1 15 . 1 1 3 3 CYS H H 1 7.998 . . 1 . . . . 3 CYS HN . 15359 1 16 . 1 1 3 3 CYS HA H 1 5.521 . . 1 . . . . 3 CYS HA . 15359 1 17 . 1 1 3 3 CYS HB2 H 1 2.656 . . 2 . . . . 3 CYS HB1 . 15359 1 18 . 1 1 3 3 CYS HB3 H 1 2.311 . . 2 . . . . 3 CYS HB2 . 15359 1 19 . 1 1 4 4 VAL H H 1 8.978 . . 1 . . . . 4 VAL HN . 15359 1 20 . 1 1 4 4 VAL HA H 1 4.398 . . 1 . . . . 4 VAL HA . 15359 1 21 . 1 1 4 4 VAL HB H 1 2.211 . . 1 . . . . 4 VAL HB . 15359 1 22 . 1 1 4 4 VAL HG11 H 1 1.008 . . 4 . . . . 4 VAL HG11 . 15359 1 23 . 1 1 4 4 VAL HG12 H 1 1.008 . . 4 . . . . 4 VAL HG11 . 15359 1 24 . 1 1 4 4 VAL HG13 H 1 1.008 . . 4 . . . . 4 VAL HG11 . 15359 1 25 . 1 1 4 4 VAL HG21 H 1 0.952 . . 4 . . . . 4 VAL HG21 . 15359 1 26 . 1 1 4 4 VAL HG22 H 1 0.952 . . 4 . . . . 4 VAL HG21 . 15359 1 27 . 1 1 4 4 VAL HG23 H 1 0.952 . . 4 . . . . 4 VAL HG21 . 15359 1 28 . 1 1 5 5 TYR H H 1 8.458 . . 1 . . . . 5 TYR HN . 15359 1 29 . 1 1 5 5 TYR HA H 1 5.087 . . 1 . . . . 5 TYR HA . 15359 1 30 . 1 1 5 5 TYR HB2 H 1 2.684 . . 2 . . . . 5 TYR HB1 . 15359 1 31 . 1 1 5 5 TYR HB3 H 1 2.443 . . 2 . . . . 5 TYR HB2 . 15359 1 32 . 1 1 5 5 TYR HD1 H 1 6.880 . . 2 . . . . 5 TYR HD1 . 15359 1 33 . 1 1 5 5 TYR HE1 H 1 6.657 . . 2 . . . . 5 TYR HE1 . 15359 1 34 . 1 1 6 6 ALA H H 1 8.823 . . 1 . . . . 6 ALA HN . 15359 1 35 . 1 1 6 6 ALA HA H 1 4.498 . . 1 . . . . 6 ALA HA . 15359 1 36 . 1 1 6 6 ALA HB1 H 1 1.032 . . 1 . . . . 6 ALA HB1 . 15359 1 37 . 1 1 6 6 ALA HB2 H 1 1.032 . . 1 . . . . 6 ALA HB1 . 15359 1 38 . 1 1 6 6 ALA HB3 H 1 1.032 . . 1 . . . . 6 ALA HB1 . 15359 1 39 . 1 1 7 7 TYR H H 1 8.512 . . 1 . . . . 7 TYR HN . 15359 1 40 . 1 1 7 7 TYR HA H 1 5.585 . . 1 . . . . 7 TYR HA . 15359 1 41 . 1 1 7 7 TYR HB2 H 1 2.735 . . 2 . . . . 7 TYR HB1 . 15359 1 42 . 1 1 7 7 TYR HB3 H 1 2.688 . . 2 . . . . 7 TYR HB2 . 15359 1 43 . 1 1 7 7 TYR HD1 H 1 6.918 . . 2 . . . . 7 TYR HD1 . 15359 1 44 . 1 1 7 7 TYR HE1 H 1 6.516 . . 2 . . . . 7 TYR HE1 . 15359 1 45 . 1 1 8 8 VAL H H 1 9.229 . . 1 . . . . 8 VAL HN . 15359 1 46 . 1 1 8 8 VAL HA H 1 4.500 . . 1 . . . . 8 VAL HA . 15359 1 47 . 1 1 8 8 VAL HB H 1 2.010 . . 1 . . . . 8 VAL HB . 15359 1 48 . 1 1 8 8 VAL HG11 H 1 0.833 . . 4 . . . . 8 VAL HG11 . 15359 1 49 . 1 1 8 8 VAL HG12 H 1 0.833 . . 4 . . . . 8 VAL HG11 . 15359 1 50 . 1 1 8 8 VAL HG13 H 1 0.833 . . 4 . . . . 8 VAL HG11 . 15359 1 51 . 1 1 8 8 VAL HG21 H 1 0.794 . . 4 . . . . 8 VAL HG21 . 15359 1 52 . 1 1 8 8 VAL HG22 H 1 0.794 . . 4 . . . . 8 VAL HG21 . 15359 1 53 . 1 1 8 8 VAL HG23 H 1 0.794 . . 4 . . . . 8 VAL HG21 . 15359 1 54 . 1 1 9 9 ARG H H 1 8.692 . . 1 . . . . 9 ARG HN . 15359 1 55 . 1 1 9 9 ARG HA H 1 4.490 . . 1 . . . . 9 ARG HA . 15359 1 56 . 1 1 9 9 ARG HB2 H 1 1.606 . . 2 . . . . 9 ARG HB1 . 15359 1 57 . 1 1 9 9 ARG HD2 H 1 3.000 . . 2 . . . . 9 ARG HD1 . 15359 1 58 . 1 1 9 9 ARG HE H 1 7.338 . . 1 . . . . 9 ARG HE . 15359 1 59 . 1 1 9 9 ARG HG2 H 1 1.302 . . 2 . . . . 9 ARG HG1 . 15359 1 60 . 1 1 10 10 VAL H H 1 9.249 . . 1 . . . . 10 VAL HN . 15359 1 61 . 1 1 10 10 VAL HA H 1 4.120 . . 1 . . . . 10 VAL HA . 15359 1 62 . 1 1 10 10 VAL HB H 1 1.917 . . 1 . . . . 10 VAL HB . 15359 1 63 . 1 1 10 10 VAL HG11 H 1 0.862 . . 4 . . . . 10 VAL HG11 . 15359 1 64 . 1 1 10 10 VAL HG12 H 1 0.862 . . 4 . . . . 10 VAL HG11 . 15359 1 65 . 1 1 10 10 VAL HG13 H 1 0.862 . . 4 . . . . 10 VAL HG11 . 15359 1 66 . 1 1 11 11 ARG H H 1 9.613 . . 1 . . . . 11 ARG HN . 15359 1 67 . 1 1 11 11 ARG HA H 1 3.808 . . 1 . . . . 11 ARG HA . 15359 1 68 . 1 1 11 11 ARG HB2 H 1 1.959 . . 2 . . . . 11 ARG HB1 . 15359 1 69 . 1 1 11 11 ARG HB3 H 1 1.831 . . 2 . . . . 11 ARG HB2 . 15359 1 70 . 1 1 11 11 ARG HD2 H 1 3.225 . . 2 . . . . 11 ARG HD1 . 15359 1 71 . 1 1 11 11 ARG HE H 1 7.238 . . 1 . . . . 11 ARG HE . 15359 1 72 . 1 1 11 11 ARG HG2 H 1 1.570 . . 2 . . . . 11 ARG HG1 . 15359 1 73 . 1 1 12 12 GLY H H 1 8.505 . . 1 . . . . 12 GLY HN . 15359 1 74 . 1 1 12 12 GLY HA2 H 1 4.188 . . 2 . . . . 12 GLY HA1 . 15359 1 75 . 1 1 12 12 GLY HA3 H 1 3.501 . . 2 . . . . 12 GLY HA2 . 15359 1 76 . 1 1 13 13 VAL H H 1 7.804 . . 1 . . . . 13 VAL HN . 15359 1 77 . 1 1 13 13 VAL HA H 1 4.205 . . 1 . . . . 13 VAL HA . 15359 1 78 . 1 1 13 13 VAL HB H 1 2.046 . . 1 . . . . 13 VAL HB . 15359 1 79 . 1 1 13 13 VAL HG11 H 1 0.870 . . 4 . . . . 13 VAL HG11 . 15359 1 80 . 1 1 13 13 VAL HG12 H 1 0.870 . . 4 . . . . 13 VAL HG11 . 15359 1 81 . 1 1 13 13 VAL HG13 H 1 0.870 . . 4 . . . . 13 VAL HG11 . 15359 1 82 . 1 1 14 14 LEU H H 1 8.690 . . 1 . . . . 14 LEU HN . 15359 1 83 . 1 1 14 14 LEU HA H 1 4.497 . . 1 . . . . 14 LEU HA . 15359 1 84 . 1 1 14 14 LEU HB2 H 1 1.477 . . 2 . . . . 14 LEU HB1 . 15359 1 85 . 1 1 14 14 LEU HD11 H 1 0.712 . . 4 . . . . 14 LEU HD11 . 15359 1 86 . 1 1 14 14 LEU HD12 H 1 0.712 . . 4 . . . . 14 LEU HD11 . 15359 1 87 . 1 1 14 14 LEU HD13 H 1 0.712 . . 4 . . . . 14 LEU HD11 . 15359 1 88 . 1 1 14 14 LEU HD21 H 1 0.654 . . 4 . . . . 14 LEU HD21 . 15359 1 89 . 1 1 14 14 LEU HD22 H 1 0.654 . . 4 . . . . 14 LEU HD21 . 15359 1 90 . 1 1 14 14 LEU HD23 H 1 0.654 . . 4 . . . . 14 LEU HD21 . 15359 1 91 . 1 1 15 15 VAL H H 1 9.423 . . 1 . . . . 15 VAL HN . 15359 1 92 . 1 1 15 15 VAL HA H 1 4.244 . . 1 . . . . 15 VAL HA . 15359 1 93 . 1 1 15 15 VAL HB H 1 2.080 . . 1 . . . . 15 VAL HB . 15359 1 94 . 1 1 15 15 VAL HG11 H 1 0.911 . . 4 . . . . 15 VAL HG11 . 15359 1 95 . 1 1 15 15 VAL HG12 H 1 0.911 . . 4 . . . . 15 VAL HG11 . 15359 1 96 . 1 1 15 15 VAL HG13 H 1 0.911 . . 4 . . . . 15 VAL HG11 . 15359 1 97 . 1 1 15 15 VAL HG21 H 1 0.808 . . 4 . . . . 15 VAL HG21 . 15359 1 98 . 1 1 15 15 VAL HG22 H 1 0.808 . . 4 . . . . 15 VAL HG21 . 15359 1 99 . 1 1 15 15 VAL HG23 H 1 0.808 . . 4 . . . . 15 VAL HG21 . 15359 1 100 . 1 1 16 16 ARG H H 1 8.491 . . 1 . . . . 16 ARG HN . 15359 1 101 . 1 1 16 16 ARG HA H 1 4.588 . . 1 . . . . 16 ARG HA . 15359 1 102 . 1 1 16 16 ARG HB2 H 1 1.640 . . 2 . . . . 16 ARG HB1 . 15359 1 103 . 1 1 16 16 ARG HB3 H 1 1.399 . . 2 . . . . 16 ARG HB2 . 15359 1 104 . 1 1 16 16 ARG HD2 H 1 2.716 . . 2 . . . . 16 ARG HD1 . 15359 1 105 . 1 1 16 16 ARG HD3 H 1 2.443 . . 2 . . . . 16 ARG HD2 . 15359 1 106 . 1 1 16 16 ARG HE H 1 6.670 . . 1 . . . . 16 ARG HE . 15359 1 107 . 1 1 16 16 ARG HG2 H 1 1.136 . . 2 . . . . 16 ARG HG1 . 15359 1 108 . 1 1 16 16 ARG HG3 H 1 0.861 . . 2 . . . . 16 ARG HG2 . 15359 1 109 . 1 1 17 17 TYR H H 1 9.263 . . 1 . . . . 17 TYR HN . 15359 1 110 . 1 1 17 17 TYR HA H 1 4.585 . . 1 . . . . 17 TYR HA . 15359 1 111 . 1 1 17 17 TYR HB2 H 1 2.856 . . 2 . . . . 17 TYR HB1 . 15359 1 112 . 1 1 17 17 TYR HD1 H 1 6.905 . . 2 . . . . 17 TYR HD1 . 15359 1 113 . 1 1 17 17 TYR HE1 H 1 6.704 . . 2 . . . . 17 TYR HE1 . 15359 1 114 . 1 1 18 18 ARG H H 1 8.666 . . 1 . . . . 18 ARG HN . 15359 1 115 . 1 1 18 18 ARG HA H 1 4.490 . . 1 . . . . 18 ARG HA . 15359 1 116 . 1 1 18 18 ARG HB2 H 1 1.638 . . 2 . . . . 18 ARG HB1 . 15359 1 117 . 1 1 18 18 ARG HB3 H 1 1.390 . . 2 . . . . 18 ARG HB2 . 15359 1 118 . 1 1 18 18 ARG HD2 H 1 2.852 . . 2 . . . . 18 ARG HD1 . 15359 1 119 . 1 1 18 18 ARG HE H 1 6.913 . . 1 . . . . 18 ARG HE . 15359 1 120 . 1 1 18 18 ARG HG2 H 1 1.211 . . 2 . . . . 18 ARG HG1 . 15359 1 121 . 1 1 18 18 ARG HG3 H 1 0.946 . . 2 . . . . 18 ARG HG2 . 15359 1 122 . 1 1 19 19 ARG H H 1 8.824 . . 1 . . . . 19 ARG HN . 15359 1 123 . 1 1 19 19 ARG HA H 1 4.501 . . 1 . . . . 19 ARG HA . 15359 1 124 . 1 1 19 19 ARG HB2 H 1 1.628 . . 2 . . . . 19 ARG HB1 . 15359 1 125 . 1 1 19 19 ARG HB3 H 1 1.458 . . 2 . . . . 19 ARG HB2 . 15359 1 126 . 1 1 19 19 ARG HD2 H 1 3.042 . . 2 . . . . 19 ARG HD1 . 15359 1 127 . 1 1 19 19 ARG HD3 H 1 2.970 . . 2 . . . . 19 ARG HD2 . 15359 1 128 . 1 1 19 19 ARG HE H 1 6.946 . . 1 . . . . 19 ARG HE . 15359 1 129 . 1 1 19 19 ARG HG2 H 1 1.310 . . 2 . . . . 19 ARG HG1 . 15359 1 130 . 1 1 20 20 CYS H H 1 8.529 . . 1 . . . . 20 CYS HN . 15359 1 131 . 1 1 20 20 CYS HA H 1 5.738 . . 1 . . . . 20 CYS HA . 15359 1 132 . 1 1 20 20 CYS HB2 H 1 2.843 . . 2 . . . . 20 CYS HB1 . 15359 1 133 . 1 1 20 20 CYS HB3 H 1 2.696 . . 2 . . . . 20 CYS HB2 . 15359 1 134 . 1 1 21 21 TRP H H 1 9.028 . . 1 . . . . 21 TRP HN . 15359 1 135 . 1 1 21 21 TRP HA H 1 4.629 . . 1 . . . . 21 TRP HA . 15359 1 136 . 1 1 21 21 TRP HB2 H 1 3.258 . . 2 . . . . 21 TRP HB1 . 15359 1 137 . 1 1 21 21 TRP HB3 H 1 3.068 . . 2 . . . . 21 TRP HB2 . 15359 1 138 . 1 1 21 21 TRP HD1 H 1 7.118 . . 1 . . . . 21 TRP HD1 . 15359 1 139 . 1 1 21 21 TRP HE1 H 1 9.872 . . 2 . . . . 21 TRP HE1 . 15359 1 140 . 1 1 21 21 TRP HE3 H 1 7.199 . . 2 . . . . 21 TRP HE3 . 15359 1 141 . 1 1 21 21 TRP HH2 H 1 6.868 . . 1 . . . . 21 TRP HH2 . 15359 1 142 . 1 1 21 21 TRP HZ2 H 1 7.203 . . 2 . . . . 21 TRP HZ2 . 15359 1 143 . 1 1 21 21 TRP HZ3 H 1 7.012 . . 2 . . . . 21 TRP HZ3 . 15359 1 stop_ save_