################################### # 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 25764 _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 COSY' . . . 25764 1 2 '2D 1H-1H TOCSY' . . . 25764 1 3 '2D 1H-1H ROESY' . . . 25764 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 2 2 GLU H H 1 8.411 . . 1 . . . A 1 GLU H . 25764 1 2 . 1 1 2 2 GLU HA H 1 4.136 . . 1 . . . A 1 GLU HA . 25764 1 3 . 1 1 2 2 GLU HB2 H 1 1.912 . . 2 . . . A 1 GLU HB2 . 25764 1 4 . 1 1 2 2 GLU HB3 H 1 1.912 . . 2 . . . A 1 GLU HB3 . 25764 1 5 . 1 1 2 2 GLU HG2 H 1 2.364 . . 2 . . . A 1 GLU HG2 . 25764 1 6 . 1 1 2 2 GLU HG3 H 1 2.276 . . 2 . . . A 1 GLU HG3 . 25764 1 7 . 1 1 3 3 ARG H H 1 8.402 . . 1 . . . A 2 ARG H . 25764 1 8 . 1 1 3 3 ARG HA H 1 4.258 . . 1 . . . A 2 ARG HA . 25764 1 9 . 1 1 3 3 ARG HB2 H 1 1.620 . . 2 . . . A 2 ARG HB2 . 25764 1 10 . 1 1 3 3 ARG HB3 H 1 1.564 . . 2 . . . A 2 ARG HB3 . 25764 1 11 . 1 1 3 3 ARG HG2 H 1 1.395 . . 2 . . . A 2 ARG HG2 . 25764 1 12 . 1 1 3 3 ARG HG3 H 1 1.395 . . 2 . . . A 2 ARG HG3 . 25764 1 13 . 1 1 3 3 ARG HD2 H 1 3.067 . . 2 . . . A 2 ARG HD2 . 25764 1 14 . 1 1 3 3 ARG HD3 H 1 3.067 . . 2 . . . A 2 ARG HD3 . 25764 1 15 . 1 1 3 3 ARG HE H 1 7.137 . . 1 . . . A 2 ARG HE . 25764 1 16 . 1 1 4 4 PHE H H 1 8.284 . . 1 . . . A 3 PHE H . 25764 1 17 . 1 1 4 4 PHE HA H 1 4.573 . . 1 . . . A 3 PHE HA . 25764 1 18 . 1 1 4 4 PHE HB2 H 1 3.012 . . 2 . . . A 3 PHE HB2 . 25764 1 19 . 1 1 4 4 PHE HB3 H 1 2.849 . . 2 . . . A 3 PHE HB3 . 25764 1 20 . 1 1 4 4 PHE HD1 H 1 7.002 . . 3 . . . A 3 PHE HD1 . 25764 1 21 . 1 1 4 4 PHE HD2 H 1 7.002 . . 3 . . . A 3 PHE HD2 . 25764 1 22 . 1 1 4 4 PHE HE1 H 1 7.554 . . 3 . . . A 3 PHE HE1 . 25764 1 23 . 1 1 4 4 PHE HE2 H 1 7.554 . . 3 . . . A 3 PHE HE2 . 25764 1 24 . 1 1 4 4 PHE HZ H 1 7.280 . . 1 . . . A 3 PHE HZ . 25764 1 25 . 1 1 5 5 TYR H H 1 8.190 . . 1 . . . A 4 TYR H . 25764 1 26 . 1 1 5 5 TYR HA H 1 4.708 . . 1 . . . A 4 TYR HA . 25764 1 27 . 1 1 5 5 TYR HB2 H 1 2.964 . . 2 . . . A 4 TYR HB2 . 25764 1 28 . 1 1 5 5 TYR HB3 H 1 2.863 . . 2 . . . A 4 TYR HB3 . 25764 1 29 . 1 1 5 5 TYR HD1 H 1 7.048 . . 3 . . . A 4 TYR HD1 . 25764 1 30 . 1 1 5 5 TYR HD2 H 1 7.048 . . 3 . . . A 4 TYR HD2 . 25764 1 31 . 1 1 5 5 TYR HE1 H 1 6.764 . . 3 . . . A 4 TYR HE1 . 25764 1 32 . 1 1 5 5 TYR HE2 H 1 6.764 . . 3 . . . A 4 TYR HE2 . 25764 1 33 . 1 1 6 6 GLU H H 1 8.405 . . 1 . . . A 5 GLU H . 25764 1 34 . 1 1 6 6 GLU HA H 1 4.400 . . 1 . . . A 5 GLU HA . 25764 1 35 . 1 1 6 6 GLU HB2 H 1 2.047 . . 2 . . . A 5 GLU HB2 . 25764 1 36 . 1 1 6 6 GLU HB3 H 1 2.047 . . 2 . . . A 5 GLU HB3 . 25764 1 37 . 1 1 6 6 GLU HG2 H 1 2.357 . . 2 . . . A 5 GLU HG2 . 25764 1 38 . 1 1 6 6 GLU HG3 H 1 2.357 . . 2 . . . A 5 GLU HG3 . 25764 1 39 . 1 1 7 7 LYS H H 1 8.487 . . 1 . . . A 6 LYS H . 25764 1 40 . 1 1 7 7 LYS HA H 1 4.450 . . 1 . . . A 6 LYS HA . 25764 1 41 . 1 1 7 7 LYS HB2 H 1 1.825 . . 2 . . . A 6 LYS HB2 . 25764 1 42 . 1 1 7 7 LYS HB3 H 1 1.816 . . 2 . . . A 6 LYS HB3 . 25764 1 43 . 1 1 7 7 LYS HG2 H 1 1.525 . . 2 . . . A 6 LYS HG2 . 25764 1 44 . 1 1 7 7 LYS HG3 H 1 1.429 . . 2 . . . A 6 LYS HG3 . 25764 1 45 . 1 1 7 7 LYS HD2 H 1 1.709 . . 2 . . . A 6 LYS HD2 . 25764 1 46 . 1 1 7 7 LYS HD3 H 1 1.709 . . 2 . . . A 6 LYS HD3 . 25764 1 47 . 1 1 7 7 LYS HE2 H 1 2.989 . . 2 . . . A 6 LYS HE2 . 25764 1 48 . 1 1 7 7 LYS HE3 H 1 2.989 . . 2 . . . A 6 LYS HE3 . 25764 1 49 . 1 1 7 7 LYS HZ1 H 1 7.624 . . 1 . . . A 6 LYS HZ1 . 25764 1 50 . 1 1 7 7 LYS HZ2 H 1 7.624 . . 1 . . . A 6 LYS HZ2 . 25764 1 51 . 1 1 7 7 LYS HZ3 H 1 7.624 . . 1 . . . A 6 LYS HZ3 . 25764 1 52 . 1 1 8 8 4G6 HAA H 1 1.175 . . 1 . . . A 7 4G6 HAA . 25764 1 53 . 1 1 8 8 4G6 HAD H 1 1.282 . . 1 . . . A 7 4G6 HAD . 25764 1 54 . 1 1 8 8 4G6 HAG H 1 3.499 . . 1 . . . A 7 4G6 HAG . 25764 1 55 . 1 1 8 8 4G6 HAH H 1 3.542 . . 1 . . . A 7 4G6 HAH . 25764 1 56 . 1 1 8 8 4G6 HAI H 1 8.022 . . 1 . . . A 7 4G6 HAI . 25764 1 57 . 1 1 9 9 DPR HA H 1 4.277 . . 1 . . . A 8 DPR HA . 25764 1 58 . 1 1 9 9 DPR HB2 H 1 2.241 . . 2 . . . A 8 DPR HB2 . 25764 1 59 . 1 1 9 9 DPR HB3 H 1 1.915 . . 2 . . . A 8 DPR HB3 . 25764 1 60 . 1 1 9 9 DPR HD2 H 1 3.792 . . 2 . . . A 8 DPR HD2 . 25764 1 61 . 1 1 9 9 DPR HD3 H 1 3.792 . . 2 . . . A 8 DPR HD3 . 25764 1 62 . 1 1 9 9 DPR HG2 H 1 0.925 . . 2 . . . A 8 DPR HG2 . 25764 1 63 . 1 1 9 9 DPR HG3 H 1 0.925 . . 2 . . . A 8 DPR HG3 . 25764 1 64 . 1 1 10 10 VAL H H 1 8.625 . . 1 . . . A 9 VAL H . 25764 1 65 . 1 1 10 10 VAL HA H 1 4.526 . . 1 . . . A 9 VAL HA . 25764 1 66 . 1 1 10 10 VAL HB H 1 2.024 . . 1 . . . A 9 VAL HB . 25764 1 67 . 1 1 10 10 VAL HG11 H 1 0.941 . . 1 . . . A 9 VAL HG11 . 25764 1 68 . 1 1 10 10 VAL HG12 H 1 0.941 . . 1 . . . A 9 VAL HG12 . 25764 1 69 . 1 1 10 10 VAL HG13 H 1 0.941 . . 1 . . . A 9 VAL HG13 . 25764 1 70 . 1 1 10 10 VAL HG21 H 1 0.941 . . 1 . . . A 9 VAL HG21 . 25764 1 71 . 1 1 10 10 VAL HG22 H 1 0.941 . . 1 . . . A 9 VAL HG22 . 25764 1 72 . 1 1 10 10 VAL HG23 H 1 0.941 . . 1 . . . A 9 VAL HG23 . 25764 1 73 . 1 1 11 11 GLN H H 1 8.609 . . 1 . . . A 10 GLN H . 25764 1 74 . 1 1 11 11 GLN HA H 1 4.474 . . 1 . . . A 10 GLN HA . 25764 1 75 . 1 1 11 11 GLN HB2 H 1 1.974 . . 2 . . . A 10 GLN HB2 . 25764 1 76 . 1 1 11 11 GLN HB3 H 1 1.974 . . 2 . . . A 10 GLN HB3 . 25764 1 77 . 1 1 11 11 GLN HG2 H 1 2.253 . . 2 . . . A 10 GLN HG2 . 25764 1 78 . 1 1 11 11 GLN HG3 H 1 2.253 . . 2 . . . A 10 GLN HG3 . 25764 1 79 . 1 1 12 12 LYS H H 1 8.350 . . 1 . . . A 11 LYS H . 25764 1 80 . 1 1 12 12 LYS HA H 1 4.315 . . 1 . . . A 11 LYS HA . 25764 1 81 . 1 1 12 12 LYS HB2 H 1 1.733 . . 2 . . . A 11 LYS HB2 . 25764 1 82 . 1 1 12 12 LYS HB3 H 1 1.733 . . 2 . . . A 11 LYS HB3 . 25764 1 83 . 1 1 12 12 LYS HG2 H 1 1.356 . . 2 . . . A 11 LYS HG2 . 25764 1 84 . 1 1 12 12 LYS HG3 H 1 1.356 . . 2 . . . A 11 LYS HG3 . 25764 1 85 . 1 1 12 12 LYS HD2 H 1 1.650 . . 2 . . . A 11 LYS HD2 . 25764 1 86 . 1 1 12 12 LYS HD3 H 1 1.650 . . 2 . . . A 11 LYS HD3 . 25764 1 87 . 1 1 12 12 LYS HE2 H 1 2.959 . . 2 . . . A 11 LYS HE2 . 25764 1 88 . 1 1 12 12 LYS HE3 H 1 2.959 . . 2 . . . A 11 LYS HE3 . 25764 1 89 . 1 1 12 12 LYS HZ1 H 1 7.621 . . 1 . . . A 11 LYS HZ1 . 25764 1 90 . 1 1 12 12 LYS HZ2 H 1 7.621 . . 1 . . . A 11 LYS HZ2 . 25764 1 91 . 1 1 12 12 LYS HZ3 H 1 7.621 . . 1 . . . A 11 LYS HZ3 . 25764 1 92 . 1 1 13 13 PHE H H 1 8.588 . . 1 . . . A 12 PHE H . 25764 1 93 . 1 1 13 13 PHE HA H 1 4.678 . . 1 . . . A 12 PHE HA . 25764 1 94 . 1 1 13 13 PHE HB2 H 1 2.988 . . 2 . . . A 12 PHE HB2 . 25764 1 95 . 1 1 13 13 PHE HB3 H 1 2.925 . . 2 . . . A 12 PHE HB3 . 25764 1 96 . 1 1 13 13 PHE HD1 H 1 7.168 . . 3 . . . A 12 PHE HD1 . 25764 1 97 . 1 1 13 13 PHE HD2 H 1 7.168 . . 3 . . . A 12 PHE HD2 . 25764 1 98 . 1 1 13 13 PHE HE1 H 1 7.282 . . 3 . . . A 12 PHE HE1 . 25764 1 99 . 1 1 13 13 PHE HE2 H 1 7.282 . . 3 . . . A 12 PHE HE2 . 25764 1 100 . 1 1 13 13 PHE HZ H 1 7.268 . . 1 . . . A 12 PHE HZ . 25764 1 101 . 1 1 14 14 ILE H H 1 8.276 . . 1 . . . A 13 ILE H . 25764 1 102 . 1 1 14 14 ILE HA H 1 4.162 . . 1 . . . A 13 ILE HA . 25764 1 103 . 1 1 14 14 ILE HB H 1 1.756 . . 1 . . . A 13 ILE HB . 25764 1 104 . 1 1 14 14 ILE HG12 H 1 1.414 . . 2 . . . A 13 ILE HG12 . 25764 1 105 . 1 1 14 14 ILE HG13 H 1 0.818 . . 2 . . . A 13 ILE HG13 . 25764 1 106 . 1 1 14 14 ILE HG21 H 1 0.631 . . 1 . . . A 13 ILE HG21 . 25764 1 107 . 1 1 14 14 ILE HG22 H 1 0.631 . . 1 . . . A 13 ILE HG22 . 25764 1 108 . 1 1 14 14 ILE HG23 H 1 0.631 . . 1 . . . A 13 ILE HG23 . 25764 1 109 . 1 1 14 14 ILE HD11 H 1 1.137 . . 1 . . . A 13 ILE HD11 . 25764 1 110 . 1 1 14 14 ILE HD12 H 1 1.137 . . 1 . . . A 13 ILE HD12 . 25764 1 111 . 1 1 14 14 ILE HD13 H 1 1.137 . . 1 . . . A 13 ILE HD13 . 25764 1 112 . 1 1 15 15 ARG H H 1 8.353 . . 1 . . . A 14 ARG HN . 25764 1 113 . 1 1 15 15 ARG HA H 1 4.196 . . 1 . . . A 14 ARG HA . 25764 1 114 . 1 1 15 15 ARG HB2 H 1 1.631 . . 2 . . . A 14 ARG HB2 . 25764 1 115 . 1 1 15 15 ARG HB3 H 1 1.526 . . 2 . . . A 14 ARG HB3 . 25764 1 116 . 1 1 15 15 ARG HG2 H 1 1.405 . . 2 . . . A 14 ARG HG2 . 25764 1 117 . 1 1 15 15 ARG HG3 H 1 1.405 . . 2 . . . A 14 ARG HG3 . 25764 1 118 . 1 1 15 15 ARG HD2 H 1 3.056 . . 2 . . . A 14 ARG HD2 . 25764 1 119 . 1 1 15 15 ARG HD3 H 1 3.056 . . 2 . . . A 14 ARG HD3 . 25764 1 120 . 1 1 15 15 ARG HE H 1 7.140 . . 1 . . . A 14 ARG HE . 25764 1 stop_ save_