################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36023 _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 $chem_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' 1 $sample_1 isotropic 36023 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36023 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 CYS H H 1 8.488 0.002 . 1 . . . A 1 CYS H . 36023 1 2 . 1 1 1 1 CYS HA H 1 5.180 0.010 . 1 . . . A 1 CYS HA . 36023 1 3 . 1 1 1 1 CYS HB2 H 1 2.952 0.001 . . . . . A 1 CYS HB2 . 36023 1 4 . 1 1 1 1 CYS HB3 H 1 2.875 0.009 . . . . . A 1 CYS HB3 . 36023 1 5 . 1 1 2 2 PHE H H 1 8.655 0.002 . 1 . . . A 2 PHE H . 36023 1 6 . 1 1 2 2 PHE HA H 1 4.894 0.000 . 1 . . . A 2 PHE HA . 36023 1 7 . 1 1 2 2 PHE HB2 H 1 3.362 0.002 . . . . . A 2 PHE HB2 . 36023 1 8 . 1 1 2 2 PHE HB3 H 1 3.039 0.002 . . . . . A 2 PHE HB3 . 36023 1 9 . 1 1 2 2 PHE HD1 H 1 7.318 0.002 . . . . . A 2 PHE HD1 . 36023 1 10 . 1 1 3 3 PRO HA H 1 4.409 0.001 . 1 . . . A 3 PRO HA . 36023 1 11 . 1 1 3 3 PRO HB2 H 1 2.417 0.001 . . . . . A 3 PRO HB2 . 36023 1 12 . 1 1 3 3 PRO HB3 H 1 2.173 0.000 . . . . . A 3 PRO HB3 . 36023 1 13 . 1 1 3 3 PRO HG2 H 1 2.064 0.001 . . . . . A 3 PRO HG2 . 36023 1 14 . 1 1 3 3 PRO HD2 H 1 4.027 0.002 . . . . . A 3 PRO HD2 . 36023 1 15 . 1 1 3 3 PRO HD3 H 1 3.960 0.004 . . . . . A 3 PRO HD3 . 36023 1 16 . 1 1 4 4 ASP H H 1 7.933 0.002 . 1 . . . A 4 ASP H . 36023 1 17 . 1 1 4 4 ASP HA H 1 4.557 0.002 . 1 . . . A 4 ASP HA . 36023 1 18 . 1 1 4 4 ASP HB2 H 1 3.129 0.000 . . . . . A 4 ASP HB2 . 36023 1 19 . 1 1 4 4 ASP HB3 H 1 2.823 0.000 . . . . . A 4 ASP HB3 . 36023 1 20 . 1 1 5 5 GLY H H 1 8.412 0.002 . 1 . . . A 5 GLY H . 36023 1 21 . 1 1 5 5 GLY HA2 H 1 4.251 0.002 . . . . . A 5 GLY HA2 . 36023 1 22 . 1 1 5 5 GLY HA3 H 1 3.799 0.002 . . . . . A 5 GLY HA3 . 36023 1 23 . 1 1 6 6 ARG H H 1 7.847 0.002 . 1 . . . A 6 ARG H . 36023 1 24 . 1 1 6 6 ARG HA H 1 4.436 0.002 . 1 . . . A 6 ARG HA . 36023 1 25 . 1 1 6 6 ARG HB2 H 1 1.965 0.005 . . . . . A 6 ARG HB2 . 36023 1 26 . 1 1 6 6 ARG HB3 H 1 1.855 0.002 . . . . . A 6 ARG HB3 . 36023 1 27 . 1 1 6 6 ARG HG2 H 1 1.593 0.005 . . . . . A 6 ARG HG2 . 36023 1 28 . 1 1 6 6 ARG HD2 H 1 3.175 0.000 . . . . . A 6 ARG HD2 . 36023 1 29 . 1 1 6 6 ARG HE H 1 7.417 0.002 . 1 . . . A 6 ARG HE . 36023 1 30 . 1 1 7 7 CYS H H 1 8.562 0.007 . 1 . . . A 7 CYS H . 36023 1 31 . 1 1 7 7 CYS HA H 1 5.481 0.010 . 1 . . . A 7 CYS HA . 36023 1 32 . 1 1 7 7 CYS HB2 H 1 3.098 0.013 . . . . . A 7 CYS HB2 . 36023 1 33 . 1 1 7 7 CYS HB3 H 1 2.713 0.010 . . . . . A 7 CYS HB3 . 36023 1 34 . 1 1 8 8 LYS H H 1 9.166 0.005 . 1 . . . A 8 LYS H . 36023 1 35 . 1 1 8 8 LYS HA H 1 4.529 0.000 . 1 . . . A 8 LYS HA . 36023 1 36 . 1 1 8 8 LYS HB2 H 1 1.880 0.004 . . . . . A 8 LYS HB2 . 36023 1 37 . 1 1 8 8 LYS HB3 H 1 1.831 0.000 . . . . . A 8 LYS HB3 . 36023 1 38 . 1 1 8 8 LYS HG2 H 1 1.465 0.000 . . . . . A 8 LYS HG2 . 36023 1 39 . 1 1 8 8 LYS HD2 H 1 1.723 0.000 . . . . . A 8 LYS HD2 . 36023 1 40 . 1 1 8 8 LYS HE2 H 1 2.931 0.000 . . . . . A 8 LYS HE2 . 36023 1 41 . 1 1 9 9 ARG H H 1 8.668 0.006 . 1 . . . A 9 ARG H . 36023 1 42 . 1 1 9 9 ARG HA H 1 4.217 0.000 . 1 . . . A 9 ARG HA . 36023 1 43 . 1 1 9 9 ARG HB2 H 1 1.790 0.002 . . . . . A 9 ARG HB2 . 36023 1 44 . 1 1 9 9 ARG HB3 H 1 1.615 0.003 . . . . . A 9 ARG HB3 . 36023 1 45 . 1 1 9 9 ARG HG2 H 1 1.418 0.002 . . . . . A 9 ARG HG2 . 36023 1 46 . 1 1 9 9 ARG HE H 1 7.281 0.000 . 1 . . . A 9 ARG HE . 36023 1 47 . 1 1 10 10 PRO HA H 1 4.408 0.000 . 1 . . . A 10 PRO HA . 36023 1 48 . 1 1 10 10 PRO HB2 H 1 2.386 0.000 . . . . . A 10 PRO HB2 . 36023 1 49 . 1 1 10 10 PRO HB3 H 1 2.173 0.000 . . . . . A 10 PRO HB3 . 36023 1 50 . 1 1 10 10 PRO HD2 H 1 3.957 0.000 . . . . . A 10 PRO HD2 . 36023 1 51 . 1 1 10 10 PRO HD3 H 1 4.026 0.000 . . . . . A 10 PRO HD3 . 36023 1 52 . 1 1 11 11 PRO HA H 1 4.351 0.001 . 1 . . . A 11 PRO HA . 36023 1 53 . 1 1 11 11 PRO HB2 H 1 2.280 0.002 . . . . . A 11 PRO HB2 . 36023 1 54 . 1 1 11 11 PRO HB3 H 1 2.166 0.000 . . . . . A 11 PRO HB3 . 36023 1 55 . 1 1 11 11 PRO HG2 H 1 1.938 0.000 . . . . . A 11 PRO HG2 . 36023 1 56 . 1 1 11 11 PRO HD2 H 1 3.915 0.000 . . . . . A 11 PRO HD2 . 36023 1 57 . 1 1 12 12 GLY H H 1 8.640 0.001 . 1 . . . A 12 GLY H . 36023 1 58 . 1 1 12 12 GLY HA2 H 1 3.998 0.001 . . . . . A 12 GLY HA2 . 36023 1 59 . 1 1 12 12 GLY HA3 H 1 3.559 0.000 . . . . . A 12 GLY HA3 . 36023 1 60 . 1 1 13 13 PHE H H 1 7.807 0.006 . 1 . . . A 13 PHE H . 36023 1 61 . 1 1 13 13 PHE HA H 1 4.166 0.000 . 1 . . . A 13 PHE HA . 36023 1 62 . 1 1 13 13 PHE HB2 H 1 3.322 0.004 . . . . . A 13 PHE HB2 . 36023 1 63 . 1 1 13 13 PHE HB3 H 1 2.739 0.003 . . . . . A 13 PHE HB3 . 36023 1 64 . 1 1 14 14 SER H H 1 8.488 0.001 . 1 . . . A 14 SER H . 36023 1 65 . 1 1 14 14 SER HA H 1 4.694 0.002 . 1 . . . A 14 SER HA . 36023 1 66 . 1 1 14 14 SER HB2 H 1 3.926 0.000 . . . . . A 14 SER HB2 . 36023 1 67 . 1 1 14 14 SER HB3 H 1 3.836 0.002 . . . . . A 14 SER HB3 . 36023 1 68 . 1 1 15 15 PRO HA H 1 4.585 0.002 . 1 . . . A 15 PRO HA . 36023 1 69 . 1 1 15 15 PRO HB2 H 1 2.146 0.001 . . . . . A 15 PRO HB2 . 36023 1 70 . 1 1 15 15 PRO HB3 H 1 2.081 0.000 . . . . . A 15 PRO HB3 . 36023 1 71 . 1 1 15 15 PRO HG2 H 1 1.952 0.001 . . . . . A 15 PRO HG2 . 36023 1 72 . 1 1 15 15 PRO HG3 H 1 1.910 0.009 . . . . . A 15 PRO HG3 . 36023 1 73 . 1 1 15 15 PRO HD2 H 1 3.803 0.001 . . . . . A 15 PRO HD2 . 36023 1 74 . 1 1 15 15 PRO HD3 H 1 3.698 0.000 . . . . . A 15 PRO HD3 . 36023 1 75 . 1 1 16 16 LEU H H 1 8.477 0.001 . 1 . . . A 16 LEU H . 36023 1 76 . 1 1 16 16 LEU HA H 1 4.505 0.005 . 1 . . . A 16 LEU HA . 36023 1 77 . 1 1 16 16 LEU HB2 H 1 1.534 0.003 . . . . . A 16 LEU HB2 . 36023 1 78 . 1 1 16 16 LEU HG H 1 1.412 0.000 . 1 . . . A 16 LEU HG . 36023 1 79 . 1 1 16 16 LEU HD11 H 1 0.840 0.003 . . . . . A 16 LEU HD11 . 36023 1 80 . 1 1 16 16 LEU HD12 H 1 0.840 0.003 . . . . . A 16 LEU HD12 . 36023 1 81 . 1 1 16 16 LEU HD13 H 1 0.840 0.003 . . . . . A 16 LEU HD13 . 36023 1 stop_ save_