################################### # 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 18736 _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' . . . 18736 1 2 '2D 1H-1H NOESY' . . . 18736 1 3 '2D DQF-COSY' . . . 18736 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 GLY HA2 H 1 3.895 0.000 . 1 . . . A 1 GLY HA2 . 18736 1 2 . 1 1 1 1 GLY HA3 H 1 3.895 0.000 . 1 . . . A 1 GLY HA3 . 18736 1 3 . 1 1 2 2 CYS H H 1 8.939 0.000 . 1 . . . A 2 CYS H . 18736 1 4 . 1 1 2 2 CYS HA H 1 4.514 0.000 . 1 . . . A 2 CYS HA . 18736 1 5 . 1 1 2 2 CYS HB2 H 1 3.241 0.000 . 1 . . . A 2 CYS HB2 . 18736 1 6 . 1 1 2 2 CYS HB3 H 1 2.645 0.000 . 1 . . . A 2 CYS HB3 . 18736 1 7 . 1 1 3 3 CYS H H 1 8.753 0.001 . 1 . . . A 3 CYS H . 18736 1 8 . 1 1 3 3 CYS HA H 1 4.468 0.000 . 1 . . . A 3 CYS HA . 18736 1 9 . 1 1 3 3 CYS HB2 H 1 2.791 0.000 . 1 . . . A 3 CYS HB2 . 18736 1 10 . 1 1 3 3 CYS HB3 H 1 3.332 0.000 . 1 . . . A 3 CYS HB3 . 18736 1 11 . 1 1 4 4 SER H H 1 7.910 0.000 . 1 . . . A 4 SER H . 18736 1 12 . 1 1 4 4 SER HA H 1 4.622 0.000 . 1 . . . A 4 SER HA . 18736 1 13 . 1 1 4 4 SER HB2 H 1 4.041 0.000 . 1 . . . A 4 SER HB2 . 18736 1 14 . 1 1 4 4 SER HB3 H 1 3.961 0.000 . 1 . . . A 4 SER HB3 . 18736 1 15 . 1 1 5 5 ASP H H 1 7.980 0.001 . 1 . . . A 5 ASP H . 18736 1 16 . 1 1 5 5 ASP HA H 1 5.356 0.001 . 1 . . . A 5 ASP HA . 18736 1 17 . 1 1 5 5 ASP HB2 H 1 2.769 0.000 . 1 . . . A 5 ASP HB2 . 18736 1 18 . 1 1 5 5 ASP HB3 H 1 3.159 0.000 . 1 . . . A 5 ASP HB3 . 18736 1 19 . 1 1 6 6 PRO HA H 1 4.224 0.000 . 1 . . . A 6 PRO HA . 18736 1 20 . 1 1 6 6 PRO HB2 H 1 2.167 0.002 . 1 . . . A 6 PRO HB2 . 18736 1 21 . 1 1 6 6 PRO HB3 H 1 2.321 0.000 . 1 . . . A 6 PRO HB3 . 18736 1 22 . 1 1 6 6 PRO HG2 H 1 2.299 0.001 . 1 . . . A 6 PRO HG2 . 18736 1 23 . 1 1 6 6 PRO HG3 H 1 2.047 0.001 . 1 . . . A 6 PRO HG3 . 18736 1 24 . 1 1 6 6 PRO HD2 H 1 4.337 0.000 . 1 . . . A 6 PRO HD2 . 18736 1 25 . 1 1 6 6 PRO HD3 H 1 3.855 0.000 . 1 . . . A 6 PRO HD3 . 18736 1 26 . 1 1 7 7 PRO HA H 1 4.384 0.000 . 1 . . . A 7 PRO HA . 18736 1 27 . 1 1 7 7 PRO HB2 H 1 1.863 0.000 . 1 . . . A 7 PRO HB2 . 18736 1 28 . 1 1 7 7 PRO HB3 H 1 2.282 0.001 . 1 . . . A 7 PRO HB3 . 18736 1 29 . 1 1 7 7 PRO HG2 H 1 1.993 0.000 . 1 . . . A 7 PRO HG2 . 18736 1 30 . 1 1 7 7 PRO HG3 H 1 2.056 0.000 . 1 . . . A 7 PRO HG3 . 18736 1 31 . 1 1 7 7 PRO HD2 H 1 3.630 0.000 . 1 . . . A 7 PRO HD2 . 18736 1 32 . 1 1 7 7 PRO HD3 H 1 3.630 0.000 . 1 . . . A 7 PRO HD3 . 18736 1 33 . 1 1 8 8 CYS H H 1 7.639 0.001 . 1 . . . A 8 CYS H . 18736 1 34 . 1 1 8 8 CYS HA H 1 4.304 0.000 . 1 . . . A 8 CYS HA . 18736 1 35 . 1 1 8 8 CYS HB2 H 1 3.345 0.000 . 1 . . . A 8 CYS HB2 . 18736 1 36 . 1 1 8 8 CYS HB3 H 1 3.345 0.000 . 1 . . . A 8 CYS HB3 . 18736 1 37 . 1 1 9 9 ARG H H 1 8.752 0.001 . 1 . . . A 9 ARG H . 18736 1 38 . 1 1 9 9 ARG HA H 1 4.004 0.001 . 1 . . . A 9 ARG HA . 18736 1 39 . 1 1 9 9 ARG HB2 H 1 2.026 0.000 . 1 . . . A 9 ARG HB2 . 18736 1 40 . 1 1 9 9 ARG HB3 H 1 1.913 0.000 . 1 . . . A 9 ARG HB3 . 18736 1 41 . 1 1 9 9 ARG HG2 H 1 1.532 0.000 . 1 . . . A 9 ARG HG2 . 18736 1 42 . 1 1 9 9 ARG HG3 H 1 1.726 0.000 . 1 . . . A 9 ARG HG3 . 18736 1 43 . 1 1 9 9 ARG HD2 H 1 3.297 0.000 . 1 . . . A 9 ARG HD2 . 18736 1 44 . 1 1 9 9 ARG HD3 H 1 3.297 0.000 . 1 . . . A 9 ARG HD3 . 18736 1 45 . 1 1 9 9 ARG HE H 1 7.251 0.000 . 1 . . . A 9 ARG HE . 18736 1 46 . 1 1 9 9 ARG HH11 H 1 7.067 0.000 . 1 . . . A 9 ARG HH11 . 18736 1 47 . 1 1 9 9 ARG HH21 H 1 6.633 0.000 . 1 . . . A 9 ARG HH21 . 18736 1 48 . 1 1 9 9 ARG HH22 H 1 6.633 0.000 . 1 . . . A 9 ARG HH22 . 18736 1 49 . 1 1 10 10 ASN H H 1 8.516 0.000 . 1 . . . A 10 ASN H . 18736 1 50 . 1 1 10 10 ASN HA H 1 4.392 0.001 . 1 . . . A 10 ASN HA . 18736 1 51 . 1 1 10 10 ASN HB2 H 1 2.806 0.000 . 1 . . . A 10 ASN HB2 . 18736 1 52 . 1 1 10 10 ASN HB3 H 1 2.806 0.000 . 1 . . . A 10 ASN HB3 . 18736 1 53 . 1 1 10 10 ASN HD21 H 1 7.034 0.000 . 1 . . . A 10 ASN HD21 . 18736 1 54 . 1 1 10 10 ASN HD22 H 1 7.617 0.000 . 1 . . . A 10 ASN HD22 . 18736 1 55 . 1 1 11 11 LYS H H 1 7.321 0.001 . 1 . . . A 11 LYS H . 18736 1 56 . 1 1 11 11 LYS HA H 1 4.246 0.000 . 1 . . . A 11 LYS HA . 18736 1 57 . 1 1 11 11 LYS HB2 H 1 1.813 0.000 . 1 . . . A 11 LYS HB2 . 18736 1 58 . 1 1 11 11 LYS HB3 H 1 1.680 0.000 . 1 . . . A 11 LYS HB3 . 18736 1 59 . 1 1 11 11 LYS HG2 H 1 1.371 0.001 . 1 . . . A 11 LYS HG2 . 18736 1 60 . 1 1 11 11 LYS HG3 H 1 1.518 0.000 . 1 . . . A 11 LYS HG3 . 18736 1 61 . 1 1 12 12 HIS H H 1 7.663 0.001 . 1 . . . A 12 HIS H . 18736 1 62 . 1 1 12 12 HIS HA H 1 5.189 0.000 . 1 . . . A 12 HIS HA . 18736 1 63 . 1 1 12 12 HIS HB2 H 1 3.341 0.000 . 1 . . . A 12 HIS HB2 . 18736 1 64 . 1 1 12 12 HIS HB3 H 1 3.059 0.001 . 1 . . . A 12 HIS HB3 . 18736 1 65 . 1 1 12 12 HIS HD2 H 1 7.671 0.000 . 1 . . . A 12 HIS HD2 . 18736 1 66 . 1 1 12 12 HIS HE1 H 1 8.781 0.000 . 1 . . . A 12 HIS HE1 . 18736 1 67 . 1 1 13 13 PRO HA H 1 4.451 0.000 . 1 . . . A 13 PRO HA . 18736 1 68 . 1 1 13 13 PRO HB2 H 1 2.328 0.001 . 1 . . . A 13 PRO HB2 . 18736 1 69 . 1 1 13 13 PRO HB3 H 1 2.328 0.001 . 1 . . . A 13 PRO HB3 . 18736 1 70 . 1 1 13 13 PRO HG2 H 1 2.042 0.001 . 1 . . . A 13 PRO HG2 . 18736 1 71 . 1 1 13 13 PRO HG3 H 1 2.042 0.001 . 1 . . . A 13 PRO HG3 . 18736 1 72 . 1 1 13 13 PRO HD2 H 1 3.633 0.000 . 1 . . . A 13 PRO HD2 . 18736 1 73 . 1 1 13 13 PRO HD3 H 1 3.362 0.000 . 1 . . . A 13 PRO HD3 . 18736 1 74 . 1 1 14 14 ASP H H 1 8.806 0.000 . 1 . . . A 14 ASP H . 18736 1 75 . 1 1 14 14 ASP HA H 1 4.450 0.000 . 1 . . . A 14 ASP HA . 18736 1 76 . 1 1 14 14 ASP HB2 H 1 2.751 0.001 . 1 . . . A 14 ASP HB2 . 18736 1 77 . 1 1 14 14 ASP HB3 H 1 2.849 0.000 . 1 . . . A 14 ASP HB3 . 18736 1 78 . 1 1 15 15 LEU H H 1 7.636 0.001 . 1 . . . A 15 LEU H . 18736 1 79 . 1 1 15 15 LEU HA H 1 4.373 0.001 . 1 . . . A 15 LEU HA . 18736 1 80 . 1 1 15 15 LEU HB2 H 1 1.825 0.000 . 1 . . . A 15 LEU HB2 . 18736 1 81 . 1 1 15 15 LEU HB3 H 1 1.825 0.000 . 1 . . . A 15 LEU HB3 . 18736 1 82 . 1 1 15 15 LEU HG H 1 1.559 0.001 . 1 . . . A 15 LEU HG . 18736 1 83 . 1 1 15 15 LEU HD11 H 1 0.766 0.001 . 1 . . . A 15 LEU HD11 . 18736 1 84 . 1 1 15 15 LEU HD12 H 1 0.766 0.001 . 1 . . . A 15 LEU HD12 . 18736 1 85 . 1 1 15 15 LEU HD13 H 1 0.766 0.001 . 1 . . . A 15 LEU HD13 . 18736 1 86 . 1 1 15 15 LEU HD21 H 1 0.850 0.001 . 1 . . . A 15 LEU HD21 . 18736 1 87 . 1 1 15 15 LEU HD22 H 1 0.850 0.001 . 1 . . . A 15 LEU HD22 . 18736 1 88 . 1 1 15 15 LEU HD23 H 1 0.850 0.001 . 1 . . . A 15 LEU HD23 . 18736 1 89 . 1 1 16 16 CYS H H 1 7.744 0.000 . 1 . . . A 16 CYS H . 18736 1 90 . 1 1 16 16 CYS HA H 1 4.940 0.000 . 1 . . . A 16 CYS HA . 18736 1 91 . 1 1 16 16 CYS HB2 H 1 2.651 0.000 . 1 . . . A 16 CYS HB2 . 18736 1 92 . 1 1 16 16 CYS HB3 H 1 3.334 0.000 . 1 . . . A 16 CYS HB3 . 18736 1 stop_ save_