################################### # 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 18537 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-13C HSQC' . . . 18537 1 2 '2D DQF-COSY' . . . 18537 1 3 '2D 1H-1H TOCSY' . . . 18537 1 4 '2D 1H-1H NOESY' . . . 18537 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 SER HA H 1 4.208 0.005 . 1 . . . . 1 SER HA . 18537 1 2 . 1 1 1 1 SER HB2 H 1 3.997 0.005 . 1 . . . . 1 SER HB2 . 18537 1 3 . 1 1 1 1 SER HB3 H 1 3.997 0.005 . 1 . . . . 1 SER HB3 . 18537 1 4 . 1 1 1 1 SER CA C 13 58.0 0.1 . 1 . . . . 1 SER CA . 18537 1 5 . 1 1 1 1 SER CB C 13 63.5 0.1 . 1 . . . . 1 SER CB . 18537 1 6 . 1 1 2 2 GLY H H 1 8.732 0.005 . 1 . . . . 2 GLY H . 18537 1 7 . 1 1 2 2 GLY HA2 H 1 4.070 0.005 . 1 . . . . 2 GLY HA2 . 18537 1 8 . 1 1 2 2 GLY HA3 H 1 4.070 0.005 . 1 . . . . 2 GLY HA3 . 18537 1 9 . 1 1 2 2 GLY CA C 13 45.7 0.1 . 1 . . . . 2 GLY CA . 18537 1 10 . 1 1 3 3 SER H H 1 8.438 0.005 . 1 . . . . 3 SER H . 18537 1 11 . 1 1 3 3 SER HA H 1 4.479 0.005 . 1 . . . . 3 SER HA . 18537 1 12 . 1 1 3 3 SER HB2 H 1 3.873 0.005 . 1 . . . . 3 SER HB2 . 18537 1 13 . 1 1 3 3 SER HB3 H 1 3.873 0.005 . 1 . . . . 3 SER HB3 . 18537 1 14 . 1 1 3 3 SER CA C 13 59.0 0.1 . 1 . . . . 3 SER CA . 18537 1 15 . 1 1 3 3 SER CB C 13 64.5 0.1 . 1 . . . . 3 SER CB . 18537 1 16 . 1 1 4 4 GLY H H 1 8.507 0.005 . 1 . . . . 4 GLY H . 18537 1 17 . 1 1 4 4 GLY HA2 H 1 3.990 0.005 . 1 . . . . 4 GLY HA2 . 18537 1 18 . 1 1 4 4 GLY HA3 H 1 3.990 0.005 . 1 . . . . 4 GLY HA3 . 18537 1 19 . 1 1 4 4 GLY CA C 13 45.9 0.1 . 1 . . . . 4 GLY CA . 18537 1 20 . 1 1 5 5 CYS H H 1 8.339 0.005 . 1 . . . . 5 CYS H . 18537 1 21 . 1 1 5 5 CYS HA H 1 4.725 0.005 . 1 . . . . 5 CYS HA . 18537 1 22 . 1 1 5 5 CYS HB2 H 1 2.956 0.005 . 1 . . . . 5 CYS HB2 . 18537 1 23 . 1 1 5 5 CYS HB3 H 1 3.236 0.005 . 1 . . . . 5 CYS HB3 . 18537 1 24 . 1 1 5 5 CYS CB C 13 42.0 0.1 . 1 . . . . 5 CYS CB . 18537 1 25 . 1 1 6 6 GLY H H 1 8.392 0.005 . 1 . . . . 6 GLY H . 18537 1 26 . 1 1 6 6 GLY HA2 H 1 4.095 0.005 . 1 . . . . 6 GLY HA2 . 18537 1 27 . 1 1 6 6 GLY HA3 H 1 4.095 0.005 . 1 . . . . 6 GLY HA3 . 18537 1 28 . 1 1 6 6 GLY CA C 13 45.3 0.1 . 1 . . . . 6 GLY CA . 18537 1 29 . 1 1 7 7 PRO HA H 1 4.394 0.005 . 1 . . . . 7 PRO HA . 18537 1 30 . 1 1 7 7 PRO HB2 H 1 1.892 0.005 . 1 . . . . 7 PRO HB2 . 18537 1 31 . 1 1 7 7 PRO HB3 H 1 2.258 0.005 . 1 . . . . 7 PRO HB3 . 18537 1 32 . 1 1 7 7 PRO HG2 H 1 1.998 0.005 . 1 . . . . 7 PRO HG2 . 18537 1 33 . 1 1 7 7 PRO HG3 H 1 1.998 0.005 . 1 . . . . 7 PRO HG3 . 18537 1 34 . 1 1 7 7 PRO HD2 H 1 3.616 0.005 . 1 . . . . 7 PRO HD2 . 18537 1 35 . 1 1 7 7 PRO HD3 H 1 3.616 0.005 . 1 . . . . 7 PRO HD3 . 18537 1 36 . 1 1 7 7 PRO CA C 13 64.0 0.1 . 1 . . . . 7 PRO CA . 18537 1 37 . 1 1 7 7 PRO CB C 13 32.6 0.1 . 1 . . . . 7 PRO CB . 18537 1 38 . 1 1 7 7 PRO CG C 13 27.7 0.1 . 1 . . . . 7 PRO CG . 18537 1 39 . 1 1 7 7 PRO CD C 13 50.3 0.1 . 1 . . . . 7 PRO CD . 18537 1 40 . 1 1 8 8 ARG H H 1 8.348 0.005 . 1 . . . . 8 ARG H . 18537 1 41 . 1 1 8 8 ARG HA H 1 4.305 0.005 . 1 . . . . 8 ARG HA . 18537 1 42 . 1 1 8 8 ARG HB2 H 1 1.759 0.005 . 1 . . . . 8 ARG HB2 . 18537 1 43 . 1 1 8 8 ARG HB3 H 1 1.819 0.005 . 1 . . . . 8 ARG HB3 . 18537 1 44 . 1 1 8 8 ARG HG2 H 1 1.590 0.005 . 2 . . . . 8 ARG HG2 . 18537 1 45 . 1 1 8 8 ARG HG3 H 1 1.618 0.005 . 2 . . . . 8 ARG HG3 . 18537 1 46 . 1 1 8 8 ARG HD2 H 1 3.178 0.005 . 1 . . . . 8 ARG HD2 . 18537 1 47 . 1 1 8 8 ARG HD3 H 1 3.178 0.005 . 1 . . . . 8 ARG HD3 . 18537 1 48 . 1 1 8 8 ARG HE H 1 7.159 0.005 . 1 . . . . 8 ARG HE . 18537 1 49 . 1 1 8 8 ARG HH11 H 1 6.960 0.010 . 1 . . . . 8 ARG HH11 . 18537 1 50 . 1 1 8 8 ARG HH12 H 1 7.065 0.010 . 1 . . . . 8 ARG HH12 . 18537 1 51 . 1 1 8 8 ARG HH21 H 1 6.960 0.010 . 1 . . . . 8 ARG HH21 . 18537 1 52 . 1 1 8 8 ARG HH22 H 1 7.065 0.010 . 1 . . . . 8 ARG HH22 . 18537 1 53 . 1 1 8 8 ARG CA C 13 56.8 0.1 . 1 . . . . 8 ARG CA . 18537 1 54 . 1 1 8 8 ARG CB C 13 31.2 0.1 . 1 . . . . 8 ARG CB . 18537 1 55 . 1 1 8 8 ARG CG C 13 27.6 0.1 . 1 . . . . 8 ARG CG . 18537 1 56 . 1 1 8 8 ARG CD C 13 43.9 0.1 . 1 . . . . 8 ARG CD . 18537 1 57 . 1 1 9 9 VAL H H 1 8.014 0.005 . 1 . . . . 9 VAL H . 18537 1 58 . 1 1 9 9 VAL HA H 1 4.092 0.005 . 1 . . . . 9 VAL HA . 18537 1 59 . 1 1 9 9 VAL HB H 1 1.995 0.005 . 1 . . . . 9 VAL HB . 18537 1 60 . 1 1 9 9 VAL HG11 H 1 0.822 0.005 . 1 . . . . 9 VAL MG1 . 18537 1 61 . 1 1 9 9 VAL HG12 H 1 0.822 0.005 . 1 . . . . 9 VAL MG1 . 18537 1 62 . 1 1 9 9 VAL HG13 H 1 0.822 0.005 . 1 . . . . 9 VAL MG1 . 18537 1 63 . 1 1 9 9 VAL HG21 H 1 0.865 0.005 . 1 . . . . 9 VAL MG2 . 18537 1 64 . 1 1 9 9 VAL HG22 H 1 0.865 0.005 . 1 . . . . 9 VAL MG2 . 18537 1 65 . 1 1 9 9 VAL HG23 H 1 0.865 0.005 . 1 . . . . 9 VAL MG2 . 18537 1 66 . 1 1 9 9 VAL CA C 13 62.7 0.1 . 1 . . . . 9 VAL CA . 18537 1 67 . 1 1 9 9 VAL CB C 13 33.3 0.1 . 1 . . . . 9 VAL CB . 18537 1 68 . 1 1 9 9 VAL CG1 C 13 21.7 0.1 . 1 . . . . 9 VAL CG1 . 18537 1 69 . 1 1 9 9 VAL CG2 C 13 21.1 0.1 . 1 . . . . 9 VAL CG2 . 18537 1 70 . 1 1 10 10 MET H H 1 8.364 0.005 . 1 . . . . 10 MET H . 18537 1 71 . 1 1 10 10 MET HA H 1 4.438 0.005 . 1 . . . . 10 MET HA . 18537 1 72 . 1 1 10 10 MET HB2 H 1 1.925 0.005 . 1 . . . . 10 MET HB2 . 18537 1 73 . 1 1 10 10 MET HB3 H 1 1.925 0.005 . 1 . . . . 10 MET HB3 . 18537 1 74 . 1 1 10 10 MET HG2 H 1 2.428 0.005 . 2 . . . . 10 MET HG2 . 18537 1 75 . 1 1 10 10 MET HG3 H 1 2.509 0.005 . 2 . . . . 10 MET HG3 . 18537 1 76 . 1 1 10 10 MET HE1 H 1 2.020 0.005 . 1 . . . . 10 MET ME . 18537 1 77 . 1 1 10 10 MET HE2 H 1 2.020 0.005 . 1 . . . . 10 MET ME . 18537 1 78 . 1 1 10 10 MET HE3 H 1 2.020 0.005 . 1 . . . . 10 MET ME . 18537 1 79 . 1 1 10 10 MET CA C 13 55.8 0.1 . 1 . . . . 10 MET CA . 18537 1 80 . 1 1 10 10 MET CB C 13 33.4 0.1 . 1 . . . . 10 MET CB . 18537 1 81 . 1 1 10 10 MET CG C 13 32.4 0.1 . 1 . . . . 10 MET CG . 18537 1 82 . 1 1 10 10 MET CE C 13 17.4 0.1 . 1 . . . . 10 MET CE . 18537 1 83 . 1 1 11 11 HIS H H 1 8.497 0.005 . 1 . . . . 11 HIS H . 18537 1 84 . 1 1 11 11 HIS HA H 1 4.684 0.005 . 1 . . . . 11 HIS HA . 18537 1 85 . 1 1 11 11 HIS HB2 H 1 3.190 0.005 . 2 . . . . 11 HIS HB2 . 18537 1 86 . 1 1 11 11 HIS HB3 H 1 3.290 0.005 . 2 . . . . 11 HIS HB3 . 18537 1 87 . 1 1 11 11 HIS HD2 H 1 7.294 0.005 . 1 . . . . 11 HIS HD2 . 18537 1 88 . 1 1 11 11 HIS HE1 H 1 8.602 0.005 . 1 . . . . 11 HIS HE1 . 18537 1 89 . 1 1 11 11 HIS CA C 13 55.8 0.1 . 1 . . . . 11 HIS CA . 18537 1 90 . 1 1 11 11 HIS CB C 13 29.4 0.1 . 1 . . . . 11 HIS CB . 18537 1 91 . 1 1 11 11 HIS CD2 C 13 120.6 0.1 . 1 . . . . 11 HIS CD2 . 18537 1 92 . 1 1 12 12 GLY H H 1 8.410 0.005 . 1 . . . . 12 GLY H . 18537 1 93 . 1 1 12 12 GLY HA2 H 1 3.845 0.005 . 2 . . . . 12 GLY HA2 . 18537 1 94 . 1 1 12 12 GLY HA3 H 1 3.975 0.005 . 2 . . . . 12 GLY HA3 . 18537 1 95 . 1 1 12 12 GLY CA C 13 45.7 0.1 . 1 . . . . 12 GLY CA . 18537 1 96 . 1 1 13 13 LEU H H 1 8.105 0.005 . 1 . . . . 13 LEU H . 18537 1 97 . 1 1 13 13 LEU HA H 1 4.281 0.005 . 1 . . . . 13 LEU HA . 18537 1 98 . 1 1 13 13 LEU HB2 H 1 1.550 0.005 . 1 . . . . 13 LEU HB2 . 18537 1 99 . 1 1 13 13 LEU HB3 H 1 1.439 0.005 . 1 . . . . 13 LEU HB3 . 18537 1 100 . 1 1 13 13 LEU HG H 1 1.502 0.005 . 1 . . . . 13 LEU HG . 18537 1 101 . 1 1 13 13 LEU HD11 H 1 0.818 0.005 . 2 . . . . 13 LEU MD1 . 18537 1 102 . 1 1 13 13 LEU HD12 H 1 0.818 0.005 . 2 . . . . 13 LEU MD1 . 18537 1 103 . 1 1 13 13 LEU HD13 H 1 0.818 0.005 . 2 . . . . 13 LEU MD1 . 18537 1 104 . 1 1 13 13 LEU HD21 H 1 0.882 0.005 . 2 . . . . 13 LEU MD2 . 18537 1 105 . 1 1 13 13 LEU HD22 H 1 0.882 0.005 . 2 . . . . 13 LEU MD2 . 18537 1 106 . 1 1 13 13 LEU HD23 H 1 0.882 0.005 . 2 . . . . 13 LEU MD2 . 18537 1 107 . 1 1 13 13 LEU CA C 13 55.7 0.1 . 1 . . . . 13 LEU CA . 18537 1 108 . 1 1 13 13 LEU CB C 13 43.1 0.1 . 1 . . . . 13 LEU CB . 18537 1 109 . 1 1 13 13 LEU CG C 13 27.4 0.1 . 1 . . . . 13 LEU CG . 18537 1 110 . 1 1 13 13 LEU CD1 C 13 24.0 0.1 . 2 . . . . 13 LEU CD1 . 18537 1 111 . 1 1 13 13 LEU CD2 C 13 25.3 0.1 . 2 . . . . 13 LEU CD2 . 18537 1 112 . 1 1 14 14 HIS H H 1 8.533 0.005 . 1 . . . . 14 HIS H . 18537 1 113 . 1 1 14 14 HIS HA H 1 4.694 0.005 . 1 . . . . 14 HIS HA . 18537 1 114 . 1 1 14 14 HIS HB2 H 1 3.168 0.005 . 2 . . . . 14 HIS HB2 . 18537 1 115 . 1 1 14 14 HIS HB3 H 1 3.271 0.005 . 2 . . . . 14 HIS HB3 . 18537 1 116 . 1 1 14 14 HIS HD2 H 1 7.270 0.005 . 1 . . . . 14 HIS HD2 . 18537 1 117 . 1 1 14 14 HIS HE1 H 1 8.585 0.005 . 1 . . . . 14 HIS HE1 . 18537 1 118 . 1 1 14 14 HIS CA C 13 55.4 0.1 . 1 . . . . 14 HIS CA . 18537 1 119 . 1 1 14 14 HIS CB C 13 29.2 0.1 . 1 . . . . 14 HIS CB . 18537 1 120 . 1 1 14 14 HIS CD2 C 13 120.6 0.1 . 1 . . . . 14 HIS CD2 . 18537 1 121 . 1 1 15 15 LEU H H 1 8.327 0.005 . 1 . . . . 15 LEU H . 18537 1 122 . 1 1 15 15 LEU HA H 1 4.327 0.005 . 1 . . . . 15 LEU HA . 18537 1 123 . 1 1 15 15 LEU HB2 H 1 1.551 0.005 . 2 . . . . 15 LEU HB2 . 18537 1 124 . 1 1 15 15 LEU HB3 H 1 1.608 0.005 . 2 . . . . 15 LEU HB3 . 18537 1 125 . 1 1 15 15 LEU HG H 1 1.551 0.005 . 1 . . . . 15 LEU HG . 18537 1 126 . 1 1 15 15 LEU HD11 H 1 0.834 0.005 . 2 . . . . 15 LEU MD1 . 18537 1 127 . 1 1 15 15 LEU HD12 H 1 0.834 0.005 . 2 . . . . 15 LEU MD1 . 18537 1 128 . 1 1 15 15 LEU HD13 H 1 0.834 0.005 . 2 . . . . 15 LEU MD1 . 18537 1 129 . 1 1 15 15 LEU HD21 H 1 0.879 0.005 . 2 . . . . 15 LEU MD2 . 18537 1 130 . 1 1 15 15 LEU HD22 H 1 0.879 0.005 . 2 . . . . 15 LEU MD2 . 18537 1 131 . 1 1 15 15 LEU HD23 H 1 0.879 0.005 . 2 . . . . 15 LEU MD2 . 18537 1 132 . 1 1 15 15 LEU CA C 13 55.9 0.1 . 1 . . . . 15 LEU CA . 18537 1 133 . 1 1 15 15 LEU CB C 13 42.9 0.1 . 1 . . . . 15 LEU CB . 18537 1 134 . 1 1 15 15 LEU CG C 13 27.4 0.1 . 1 . . . . 15 LEU CG . 18537 1 135 . 1 1 15 15 LEU CD1 C 13 24.0 0.1 . 2 . . . . 15 LEU CD1 . 18537 1 136 . 1 1 15 15 LEU CD2 C 13 25.5 0.1 . 2 . . . . 15 LEU CD2 . 18537 1 137 . 1 1 16 16 GLY H H 1 8.468 0.005 . 1 . . . . 16 GLY H . 18537 1 138 . 1 1 16 16 GLY HA2 H 1 3.903 0.005 . 2 . . . . 16 GLY HA2 . 18537 1 stop_ save_