################################### # 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 26009 _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 DQF-COSY' 1 $sample_1 isotropic 26009 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 26009 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 26009 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 3.971 0.000 . . . . . A 1 ARG HA . 26009 1 2 . 1 1 1 1 ARG HB2 H 1 1.826 0.004 . . . . . A 1 ARG HB2 . 26009 1 3 . 1 1 1 1 ARG HB3 H 1 1.826 0.004 . . . . . A 1 ARG HB3 . 26009 1 4 . 1 1 1 1 ARG HD2 H 1 3.095 0.003 . . . . . A 1 ARG HD2 . 26009 1 5 . 1 1 1 1 ARG HD3 H 1 3.095 0.003 . . . . . A 1 ARG HD3 . 26009 1 6 . 1 1 1 1 ARG HE H 1 7.380 0.048 . . . . . A 1 ARG HE . 26009 1 7 . 1 1 2 2 GLY H H 1 8.978 0.001 . . . . . A 2 GLY H . 26009 1 8 . 1 1 2 2 GLY HA2 H 1 3.894 0.000 . . . . . A 2 GLY HA2 . 26009 1 9 . 1 1 2 2 GLY HA3 H 1 3.894 0.000 . . . . . A 2 GLY HA3 . 26009 1 10 . 1 1 3 3 GLY H H 1 8.455 0.052 . . . . . A 3 GLY H . 26009 1 11 . 1 1 3 3 GLY HA2 H 1 3.894 0.037 . . . . . A 3 GLY HA2 . 26009 1 12 . 1 1 3 3 GLY HA3 H 1 3.894 0.037 . . . . . A 3 GLY HA3 . 26009 1 13 . 1 1 4 4 ARG H H 1 8.647 0.002 . . . . . A 4 ARG H . 26009 1 14 . 1 1 4 4 ARG HA H 1 4.202 0.058 . . . . . A 4 ARG HA . 26009 1 15 . 1 1 4 4 ARG HB2 H 1 1.711 0.001 . . . . . A 4 ARG HB2 . 26009 1 16 . 1 1 4 4 ARG HB3 H 1 1.711 0.001 . . . . . A 4 ARG HB3 . 26009 1 17 . 1 1 4 4 ARG HG2 H 1 1.531 0.000 . . . . . A 4 ARG HG2 . 26009 1 18 . 1 1 4 4 ARG HG3 H 1 1.531 0.000 . . . . . A 4 ARG HG3 . 26009 1 19 . 1 1 4 4 ARG HD2 H 1 3.042 0.000 . . . . . A 4 ARG HD2 . 26009 1 20 . 1 1 4 4 ARG HD3 H 1 3.042 0.000 . . . . . A 4 ARG HD3 . 26009 1 21 . 1 1 4 4 ARG HE H 1 7.518 0.046 . . . . . A 4 ARG HE . 26009 1 22 . 1 1 5 5 LEU H H 1 8.543 0.031 . . . . . A 5 LEU H . 26009 1 23 . 1 1 5 5 LEU HA H 1 4.214 0.059 . . . . . A 5 LEU HA . 26009 1 24 . 1 1 5 5 LEU HB2 H 1 1.616 0.059 . . . . . A 5 LEU HB2 . 26009 1 25 . 1 1 5 5 LEU HB3 H 1 1.616 0.059 . . . . . A 5 LEU HB3 . 26009 1 26 . 1 1 5 5 LEU HG H 1 1.507 0.059 . . . . . A 5 LEU HG . 26009 1 27 . 1 1 5 5 LEU HD11 H 1 0.769 0.001 . . . . . A 5 LEU HD11 . 26009 1 28 . 1 1 5 5 LEU HD12 H 1 0.769 0.001 . . . . . A 5 LEU HD12 . 26009 1 29 . 1 1 5 5 LEU HD13 H 1 0.769 0.001 . . . . . A 5 LEU HD13 . 26009 1 30 . 1 1 5 5 LEU HD21 H 1 0.825 0.003 . . . . . A 5 LEU HD21 . 26009 1 31 . 1 1 5 5 LEU HD22 H 1 0.825 0.003 . . . . . A 5 LEU HD22 . 26009 1 32 . 1 1 5 5 LEU HD23 H 1 0.825 0.003 . . . . . A 5 LEU HD23 . 26009 1 33 . 1 1 6 6 CYS H H 1 8.010 0.055 . . . . . A 6 CYS H . 26009 1 34 . 1 1 6 6 CYS HA H 1 4.279 0.040 . . . . . A 6 CYS HA . 26009 1 35 . 1 1 6 6 CYS HB2 H 1 2.730 0.001 . . . . . A 6 CYS HB2 . 26009 1 36 . 1 1 6 6 CYS HB3 H 1 2.730 0.001 . . . . . A 6 CYS HB3 . 26009 1 37 . 1 1 7 7 TYR H H 1 8.073 0.002 . . . . . A 7 TYR H . 26009 1 38 . 1 1 7 7 TYR HA H 1 4.433 0.052 . . . . . A 7 TYR HA . 26009 1 39 . 1 1 7 7 TYR HB2 H 1 2.818 0.004 . . . . . A 7 TYR HB2 . 26009 1 40 . 1 1 7 7 TYR HB3 H 1 2.967 0.001 . . . . . A 7 TYR HB3 . 26009 1 41 . 1 1 7 7 TYR HD1 H 1 7.046 0.055 . . . . . A 7 TYR HD1 . 26009 1 42 . 1 1 7 7 TYR HD2 H 1 7.046 0.055 . . . . . A 7 TYR HD2 . 26009 1 43 . 1 1 7 7 TYR HE1 H 1 6.739 0.057 . . . . . A 7 TYR HE1 . 26009 1 44 . 1 1 7 7 TYR HE2 H 1 6.739 0.057 . . . . . A 7 TYR HE2 . 26009 1 45 . 1 1 8 8 CYS H H 1 7.876 0.044 . . . . . A 8 CYS H . 26009 1 46 . 1 1 8 8 CYS HA H 1 4.349 0.003 . . . . . A 8 CYS HA . 26009 1 47 . 1 1 8 8 CYS HB2 H 1 2.742 0.003 . . . . . A 8 CYS HB2 . 26009 1 48 . 1 1 8 8 CYS HB3 H 1 2.742 0.003 . . . . . A 8 CYS HB3 . 26009 1 49 . 1 1 9 9 ARG H H 1 8.402 0.002 . . . . . A 9 ARG H . 26009 1 50 . 1 1 9 9 ARG HA H 1 4.245 0.037 . . . . . A 9 ARG HA . 26009 1 51 . 1 1 9 9 ARG HB2 H 1 1.636 0.000 . . . . . A 9 ARG HB2 . 26009 1 52 . 1 1 9 9 ARG HB3 H 1 1.745 0.000 . . . . . A 9 ARG HB3 . 26009 1 53 . 1 1 9 9 ARG HG2 H 1 1.519 0.000 . . . . . A 9 ARG HG2 . 26009 1 54 . 1 1 9 9 ARG HG3 H 1 1.519 0.000 . . . . . A 9 ARG HG3 . 26009 1 55 . 1 1 9 9 ARG HD2 H 1 3.027 0.001 . . . . . A 9 ARG HD2 . 26009 1 56 . 1 1 9 9 ARG HD3 H 1 3.027 0.001 . . . . . A 9 ARG HD3 . 26009 1 57 . 1 1 9 9 ARG HE H 1 7.525 0.048 . . . . . A 9 ARG HE . 26009 1 58 . 1 1 10 10 PRO HA H 1 4.280 0.000 . . . . . A 10 PRO HA . 26009 1 59 . 1 1 10 10 PRO HB2 H 1 1.930 0.000 . . . . . A 10 PRO HB2 . 26009 1 60 . 1 1 10 10 PRO HB3 H 1 1.930 0.000 . . . . . A 10 PRO HB3 . 26009 1 61 . 1 1 10 10 PRO HG2 H 1 1.643 0.001 . . . . . A 10 PRO HG2 . 26009 1 62 . 1 1 10 10 PRO HG3 H 1 1.643 0.001 . . . . . A 10 PRO HG3 . 26009 1 63 . 1 1 10 10 PRO HD2 H 1 3.458 0.002 . . . . . A 10 PRO HD2 . 26009 1 64 . 1 1 10 10 PRO HD3 H 1 3.771 0.046 . . . . . A 10 PRO HD3 . 26009 1 65 . 1 1 11 11 ARG H H 1 8.198 0.001 . . . . . A 11 ARG H . 26009 1 66 . 1 1 11 11 ARG HA H 1 4.069 0.004 . . . . . A 11 ARG HA . 26009 1 67 . 1 1 11 11 ARG HB2 H 1 1.532 0.002 . . . . . A 11 ARG HB2 . 26009 1 68 . 1 1 11 11 ARG HB3 H 1 1.667 0.000 . . . . . A 11 ARG HB3 . 26009 1 69 . 1 1 11 11 ARG HG2 H 1 1.468 0.000 . . . . . A 11 ARG HG2 . 26009 1 70 . 1 1 11 11 ARG HG3 H 1 1.468 0.000 . . . . . A 11 ARG HG3 . 26009 1 71 . 1 1 11 11 ARG HD2 H 1 3.004 0.000 . . . . . A 11 ARG HD2 . 26009 1 72 . 1 1 11 11 ARG HD3 H 1 3.004 0.000 . . . . . A 11 ARG HD3 . 26009 1 73 . 1 1 11 11 ARG HE H 1 7.420 0.000 . . . . . A 11 ARG HE . 26009 1 74 . 1 1 12 12 PHE H H 1 7.999 0.058 . . . . . A 12 PHE H . 26009 1 75 . 1 1 12 12 PHE HA H 1 4.454 0.001 . . . . . A 12 PHE HA . 26009 1 76 . 1 1 12 12 PHE HB2 H 1 3.000 0.000 . . . . . A 12 PHE HB2 . 26009 1 77 . 1 1 12 12 PHE HB3 H 1 3.060 0.000 . . . . . A 12 PHE HB3 . 26009 1 78 . 1 1 12 12 PHE HD1 H 1 7.218 0.050 . . . . . A 12 PHE HD1 . 26009 1 79 . 1 1 12 12 PHE HD2 H 1 7.218 0.050 . . . . . A 12 PHE HD2 . 26009 1 80 . 1 1 12 12 PHE HE1 H 1 7.146 0.008 . . . . . A 12 PHE HE1 . 26009 1 81 . 1 1 12 12 PHE HE2 H 1 7.146 0.008 . . . . . A 12 PHE HE2 . 26009 1 82 . 1 1 13 13 CYS H H 1 8.197 0.001 . . . . . A 13 CYS H . 26009 1 83 . 1 1 13 13 CYS HA H 1 4.280 0.005 . . . . . A 13 CYS HA . 26009 1 84 . 1 1 13 13 CYS HB2 H 1 2.777 0.002 . . . . . A 13 CYS HB2 . 26009 1 85 . 1 1 13 13 CYS HB3 H 1 2.777 0.002 . . . . . A 13 CYS HB3 . 26009 1 86 . 1 1 14 14 VAL H H 1 7.908 0.055 . . . . . A 14 VAL H . 26009 1 87 . 1 1 14 14 VAL HA H 1 4.018 0.051 . . . . . A 14 VAL HA . 26009 1 88 . 1 1 14 14 VAL HB H 1 2.045 0.040 . . . . . A 14 VAL HB . 26009 1 89 . 1 1 14 14 VAL HG11 H 1 0.845 0.003 . . . . . A 14 VAL HG11 . 26009 1 90 . 1 1 14 14 VAL HG12 H 1 0.845 0.003 . . . . . A 14 VAL HG12 . 26009 1 91 . 1 1 14 14 VAL HG13 H 1 0.845 0.003 . . . . . A 14 VAL HG13 . 26009 1 92 . 1 1 14 14 VAL HG21 H 1 0.845 0.003 . . . . . A 14 VAL HG21 . 26009 1 93 . 1 1 14 14 VAL HG22 H 1 0.845 0.003 . . . . . A 14 VAL HG22 . 26009 1 94 . 1 1 14 14 VAL HG23 H 1 0.845 0.003 . . . . . A 14 VAL HG23 . 26009 1 95 . 1 1 15 15 CYS H H 1 8.286 0.002 . . . . . A 15 CYS H . 26009 1 96 . 1 1 15 15 CYS HA H 1 4.350 0.002 . . . . . A 15 CYS HA . 26009 1 97 . 1 1 15 15 CYS HB2 H 1 2.796 0.000 . . . . . A 15 CYS HB2 . 26009 1 98 . 1 1 15 15 CYS HB3 H 1 2.796 0.000 . . . . . A 15 CYS HB3 . 26009 1 99 . 1 1 16 16 VAL H H 1 7.947 0.057 . . . . . A 16 VAL H . 26009 1 100 . 1 1 16 16 VAL HA H 1 4.086 0.052 . . . . . A 16 VAL HA . 26009 1 101 . 1 1 16 16 VAL HB H 1 2.052 0.049 . . . . . A 16 VAL HB . 26009 1 102 . 1 1 16 16 VAL HG11 H 1 0.792 0.005 . . . . . A 16 VAL HG11 . 26009 1 103 . 1 1 16 16 VAL HG12 H 1 0.792 0.005 . . . . . A 16 VAL HG12 . 26009 1 104 . 1 1 16 16 VAL HG13 H 1 0.792 0.005 . . . . . A 16 VAL HG13 . 26009 1 105 . 1 1 16 16 VAL HG21 H 1 0.792 0.005 . . . . . A 16 VAL HG21 . 26009 1 106 . 1 1 16 16 VAL HG22 H 1 0.792 0.005 . . . . . A 16 VAL HG22 . 26009 1 107 . 1 1 16 16 VAL HG23 H 1 0.792 0.005 . . . . . A 16 VAL HG23 . 26009 1 108 . 1 1 17 17 GLY H H 1 8.327 0.002 . . . . . A 17 GLY H . 26009 1 109 . 1 1 17 17 GLY HA2 H 1 3.866 0.055 . . . . . A 17 GLY HA2 . 26009 1 110 . 1 1 17 17 GLY HA3 H 1 3.866 0.055 . . . . . A 17 GLY HA3 . 26009 1 111 . 1 1 18 18 ARG H H 1 8.015 0.044 . . . . . A 18 ARG H . 26009 1 112 . 1 1 18 18 ARG HA H 1 4.168 0.004 . . . . . A 18 ARG HA . 26009 1 113 . 1 1 18 18 ARG HB2 H 1 1.790 0.004 . . . . . A 18 ARG HB2 . 26009 1 114 . 1 1 18 18 ARG HB3 H 1 1.790 0.004 . . . . . A 18 ARG HB3 . 26009 1 115 . 1 1 18 18 ARG HG2 H 1 1.500 0.000 . . . . . A 18 ARG HG2 . 26009 1 116 . 1 1 18 18 ARG HG3 H 1 1.600 0.002 . . . . . A 18 ARG HG3 . 26009 1 117 . 1 1 18 18 ARG HD2 H 1 3.053 0.001 . . . . . A 18 ARG HD2 . 26009 1 118 . 1 1 18 18 ARG HD3 H 1 3.053 0.001 . . . . . A 18 ARG HD3 . 26009 1 119 . 1 1 18 18 ARG HE H 1 7.419 0.042 . . . . . A 18 ARG HE . 26009 1 stop_ save_