################################### # 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 30188 _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 NOESY' . . . 30188 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.Ambiguity_set_ID _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 H H 1 7.82 0.03 . 1 . . . . A 1 GLY H . 30188 1 2 . 1 1 1 1 GLY HA2 H 1 3.77 0.02 . 1 . . . . A 1 GLY HA2 . 30188 1 3 . 1 1 1 1 GLY HA3 H 1 3.64 0.02 . 1 . . . . A 1 GLY HA3 . 30188 1 4 . 1 1 2 2 VAL H H 1 8.81 0.03 . 1 . . . . A 2 VAL H . 30188 1 5 . 1 1 2 2 VAL HA H 1 4.11 0.03 . 1 . . . . A 2 VAL HA . 30188 1 6 . 1 1 2 2 VAL HB H 1 1.74 0.04 . 1 . . . . A 2 VAL HB . 30188 1 7 . 1 1 2 2 VAL HG11 H 1 0.74 0.04 . 2 . . . . A 2 VAL HG11 . 30188 1 8 . 1 1 2 2 VAL HG12 H 1 0.74 0.04 . 2 . . . . A 2 VAL HG12 . 30188 1 9 . 1 1 2 2 VAL HG13 H 1 0.74 0.04 . 2 . . . . A 2 VAL HG13 . 30188 1 10 . 1 1 2 2 VAL HG21 H 1 0.74 0.04 . 2 . . . . A 2 VAL HG21 . 30188 1 11 . 1 1 2 2 VAL HG22 H 1 0.74 0.04 . 2 . . . . A 2 VAL HG22 . 30188 1 12 . 1 1 2 2 VAL HG23 H 1 0.74 0.04 . 2 . . . . A 2 VAL HG23 . 30188 1 13 . 1 1 3 3 GLY H H 1 8.28 0.03 . 1 . . . . A 3 GLY H . 30188 1 14 . 1 1 3 3 GLY HA2 H 1 4.02 0.06 . 1 . . . . A 3 GLY HA2 . 30188 1 15 . 1 1 3 3 GLY HA3 H 1 3.34 0.03 . 1 . . . . A 3 GLY HA3 . 30188 1 16 . 1 1 4 4 PHE H H 1 8.21 0.02 . 1 . . . . A 4 PHE H . 30188 1 17 . 1 1 4 4 PHE HA H 1 4.47 0.03 . 1 . . . . A 4 PHE HA . 30188 1 18 . 1 1 4 4 PHE HB2 H 1 2.84 0.04 . 1 . . . . A 4 PHE HB2 . 30188 1 19 . 1 1 4 4 PHE HB3 H 1 2.51 0.04 . 1 . . . . A 4 PHE HB3 . 30188 1 20 . 1 1 4 4 PHE HD1 H 1 6.94 0.02 . 3 . . . . A 4 PHE HD1 . 30188 1 21 . 1 1 4 4 PHE HD2 H 1 6.94 0.02 . 3 . . . . A 4 PHE HD2 . 30188 1 22 . 1 1 4 4 PHE HE1 H 1 7.12 0.02 . 3 . . . . A 4 PHE HE1 . 30188 1 23 . 1 1 4 4 PHE HE2 H 1 7.12 0.02 . 3 . . . . A 4 PHE HE2 . 30188 1 24 . 1 1 4 4 PHE HZ H 1 7.09 0.04 . 1 . . . . A 4 PHE HZ . 30188 1 25 . 1 1 5 5 GLY H H 1 7.67 0.03 . 1 . . . . A 5 GLY H . 30188 1 26 . 1 1 5 5 GLY HA2 H 1 4.42 0.02 . 1 . . . . A 5 GLY HA2 . 30188 1 27 . 1 1 5 5 GLY HA3 H 1 3.35 0.02 . 1 . . . . A 5 GLY HA3 . 30188 1 28 . 1 1 6 6 ARG H H 1 8.62 0.03 . 1 . . . . A 6 ARG H . 30188 1 29 . 1 1 6 6 ARG HA H 1 4.79 0.03 . 1 . . . . A 6 ARG HA . 30188 1 30 . 1 1 6 6 ARG HB2 H 1 1.57 0.03 . 2 . . . . A 6 ARG HB2 . 30188 1 31 . 1 1 6 6 ARG HB3 H 1 1.57 0.03 . 2 . . . . A 6 ARG HB3 . 30188 1 32 . 1 1 6 6 ARG HG2 H 1 1.21 0.04 . 1 . . . . A 6 ARG HG2 . 30188 1 33 . 1 1 6 6 ARG HG3 H 1 1.19 0.03 . 1 . . . . A 6 ARG HG3 . 30188 1 34 . 1 1 6 6 ARG HD2 H 1 3.06 0.02 . 1 . . . . A 6 ARG HD2 . 30188 1 35 . 1 1 6 6 ARG HD3 H 1 2.91 0.03 . 1 . . . . A 6 ARG HD3 . 30188 1 36 . 1 1 6 6 ARG HE H 1 7.00 0.02 . 1 . . . . A 6 ARG HE . 30188 1 37 . 1 1 6 6 ARG HH11 H 1 6.76 0.01 . 2 . . . . A 6 ARG HH11 . 30188 1 38 . 1 1 6 6 ARG HH12 H 1 6.76 0.01 . 2 . . . . A 6 ARG HH12 . 30188 1 39 . 1 1 6 6 ARG HH21 H 1 6.71 0.01 . 2 . . . . A 6 ARG HH21 . 30188 1 40 . 1 1 6 6 ARG HH22 H 1 6.71 0.01 . 2 . . . . A 6 ARG HH22 . 30188 1 41 . 1 1 7 7 PRO HA H 1 4.39 0.02 . 1 . . . . A 7 PRO HA . 30188 1 42 . 1 1 7 7 PRO HB2 H 1 1.65 0.03 . 1 . . . . A 7 PRO HB2 . 30188 1 43 . 1 1 7 7 PRO HB3 H 1 2.33 0.02 . 1 . . . . A 7 PRO HB3 . 30188 1 44 . 1 1 7 7 PRO HG2 H 1 1.78 0.02 . 1 . . . . A 7 PRO HG2 . 30188 1 45 . 1 1 7 7 PRO HG3 H 1 1.93 0.03 . 1 . . . . A 7 PRO HG3 . 30188 1 46 . 1 1 7 7 PRO HD2 H 1 3.35 0.02 . 1 . . . . A 7 PRO HD2 . 30188 1 47 . 1 1 7 7 PRO HD3 H 1 3.63 0.02 . 1 . . . . A 7 PRO HD3 . 30188 1 48 . 1 1 8 8 ASP H H 1 7.84 0.02 . 1 . . . . A 8 ASP H . 30188 1 49 . 1 1 8 8 ASP HA H 1 4.37 0.03 . 1 . . . . A 8 ASP HA . 30188 1 50 . 1 1 8 8 ASP HB2 H 1 3.08 0.05 . 1 . . . . A 8 ASP HB2 . 30188 1 51 . 1 1 8 8 ASP HB3 H 1 1.59 0.04 . 1 . . . . A 8 ASP HB3 . 30188 1 52 . 1 1 9 9 SER H H 1 8.91 0.02 . 1 . . . . A 9 SER H . 30188 1 53 . 1 1 9 9 SER HA H 1 3.92 0.04 . 1 . . . . A 9 SER HA . 30188 1 54 . 1 1 9 9 SER HB2 H 1 3.67 0.04 . 1 . . . . A 9 SER HB2 . 30188 1 55 . 1 1 9 9 SER HB3 H 1 3.67 0.04 . 1 . . . . A 9 SER HB3 . 30188 1 56 . 1 1 10 10 ILE H H 1 7.40 0.03 . 1 . . . . A 10 ILE H . 30188 1 57 . 1 1 10 10 ILE HA H 1 3.98 0.03 . 1 . . . . A 10 ILE HA . 30188 1 58 . 1 1 10 10 ILE HB H 1 1.37 0.05 . 1 . . . . A 10 ILE HB . 30188 1 59 . 1 1 10 10 ILE HG12 H 1 0.86 0.05 . 1 . . . . A 10 ILE HG12 . 30188 1 60 . 1 1 10 10 ILE HG13 H 1 1.27 0.04 . 1 . . . . A 10 ILE HG13 . 30188 1 61 . 1 1 10 10 ILE HG21 H 1 0.70 0.04 . 1 . . . . A 10 ILE HG21 . 30188 1 62 . 1 1 10 10 ILE HG22 H 1 0.70 0.04 . 1 . . . . A 10 ILE HG22 . 30188 1 63 . 1 1 10 10 ILE HG23 H 1 0.70 0.04 . 1 . . . . A 10 ILE HG23 . 30188 1 64 . 1 1 10 10 ILE HD11 H 1 0.62 0.04 . 1 . . . . A 10 ILE HD11 . 30188 1 65 . 1 1 10 10 ILE HD12 H 1 0.62 0.04 . 1 . . . . A 10 ILE HD12 . 30188 1 66 . 1 1 10 10 ILE HD13 H 1 0.62 0.04 . 1 . . . . A 10 ILE HD13 . 30188 1 67 . 1 1 11 11 LEU H H 1 8.18 0.03 . 1 . . . . A 11 LEU H . 30188 1 68 . 1 1 11 11 LEU HA H 1 3.96 0.03 . 1 . . . . A 11 LEU HA . 30188 1 69 . 1 1 11 11 LEU HB2 H 1 1.58 0.04 . 2 . . . . A 11 LEU HB2 . 30188 1 70 . 1 1 11 11 LEU HB3 H 1 1.58 0.04 . 2 . . . . A 11 LEU HB3 . 30188 1 71 . 1 1 11 11 LEU HG H 1 1.43 0.05 . 1 . . . . A 11 LEU HG . 30188 1 72 . 1 1 11 11 LEU HD11 H 1 0.76 0.03 . 2 . . . . A 11 LEU HD11 . 30188 1 73 . 1 1 11 11 LEU HD12 H 1 0.76 0.03 . 2 . . . . A 11 LEU HD12 . 30188 1 74 . 1 1 11 11 LEU HD13 H 1 0.76 0.03 . 2 . . . . A 11 LEU HD13 . 30188 1 75 . 1 1 11 11 LEU HD21 H 1 0.76 0.03 . 2 . . . . A 11 LEU HD21 . 30188 1 76 . 1 1 11 11 LEU HD22 H 1 0.76 0.03 . 2 . . . . A 11 LEU HD22 . 30188 1 77 . 1 1 11 11 LEU HD23 H 1 0.76 0.03 . 2 . . . . A 11 LEU HD23 . 30188 1 78 . 1 1 12 12 THR H H 1 7.45 0.03 . 1 . . . . A 12 THR H . 30188 1 79 . 1 1 12 12 THR HA H 1 4.34 0.03 . 1 . . . . A 12 THR HA . 30188 1 80 . 1 1 12 12 THR HB H 1 4.06 0.04 . 1 . . . . A 12 THR HB . 30188 1 81 . 1 1 12 12 THR HG21 H 1 1.04 0.03 . 1 . . . . A 12 THR HG21 . 30188 1 82 . 1 1 12 12 THR HG22 H 1 1.04 0.03 . 1 . . . . A 12 THR HG22 . 30188 1 83 . 1 1 12 12 THR HG23 H 1 1.04 0.03 . 1 . . . . A 12 THR HG23 . 30188 1 84 . 1 1 13 13 GLN H H 1 7.87 0.02 . 1 . . . . A 13 GLN H . 30188 1 85 . 1 1 13 13 GLN HA H 1 4.50 0.03 . 1 . . . . A 13 GLN HA . 30188 1 86 . 1 1 13 13 GLN HB2 H 1 1.78 0.04 . 2 . . . . A 13 GLN HB2 . 30188 1 87 . 1 1 13 13 GLN HB3 H 1 1.78 0.04 . 2 . . . . A 13 GLN HB3 . 30188 1 88 . 1 1 13 13 GLN HG2 H 1 2.15 0.02 . 1 . . . . A 13 GLN HG2 . 30188 1 89 . 1 1 13 13 GLN HG3 H 1 2.15 0.03 . 1 . . . . A 13 GLN HG3 . 30188 1 90 . 1 1 13 13 GLN HE21 H 1 7.34 0.04 . 1 . . . . A 13 GLN HE21 . 30188 1 91 . 1 1 13 13 GLN HE22 H 1 6.71 0.03 . 1 . . . . A 13 GLN HE22 . 30188 1 92 . 1 1 14 14 GLU H H 1 8.72 0.02 . 1 . . . . A 14 GLU H . 30188 1 93 . 1 1 14 14 GLU HA H 1 5.02 0.03 . 1 . . . . A 14 GLU HA . 30188 1 94 . 1 1 14 14 GLU HB2 H 1 1.85 0.04 . 2 . . . . A 14 GLU HB2 . 30188 1 95 . 1 1 14 14 GLU HB3 H 1 1.85 0.04 . 2 . . . . A 14 GLU HB3 . 30188 1 96 . 1 1 14 14 GLU HG2 H 1 2.40 0.04 . 1 . . . . A 14 GLU HG2 . 30188 1 97 . 1 1 14 14 GLU HG3 H 1 2.13 0.04 . 1 . . . . A 14 GLU HG3 . 30188 1 98 . 1 1 15 15 GLN H H 1 9.03 0.02 . 1 . . . . A 15 GLN H . 30188 1 99 . 1 1 15 15 GLN HA H 1 3.81 0.03 . 1 . . . . A 15 GLN HA . 30188 1 100 . 1 1 15 15 GLN HB2 H 1 1.14 0.02 . 2 . . . . A 15 GLN HB2 . 30188 1 101 . 1 1 15 15 GLN HB3 H 1 1.14 0.02 . 2 . . . . A 15 GLN HB3 . 30188 1 102 . 1 1 15 15 GLN HG2 H 1 1.82 0.03 . 2 . . . . A 15 GLN HG2 . 30188 1 103 . 1 1 15 15 GLN HG3 H 1 1.68 0.03 . 2 . . . . A 15 GLN HG3 . 30188 1 104 . 1 1 15 15 GLN HE21 H 1 7.27 0.02 . 1 . . . . A 15 GLN HE21 . 30188 1 105 . 1 1 15 15 GLN HE22 H 1 6.76 0.04 . 1 . . . . A 15 GLN HE22 . 30188 1 106 . 1 1 16 16 ALA H H 1 7.71 0.04 . 1 . . . . A 16 ALA H . 30188 1 107 . 1 1 16 16 ALA HA H 1 4.18 0.02 . 1 . . . . A 16 ALA HA . 30188 1 108 . 1 1 16 16 ALA HB1 H 1 1.28 0.03 . 1 . . . . A 16 ALA HB1 . 30188 1 109 . 1 1 16 16 ALA HB2 H 1 1.28 0.03 . 1 . . . . A 16 ALA HB2 . 30188 1 110 . 1 1 16 16 ALA HB3 H 1 1.28 0.03 . 1 . . . . A 16 ALA HB3 . 30188 1 111 . 1 1 17 17 LYS H H 1 8.08 0.03 . 1 . . . . A 17 LYS H . 30188 1 112 . 1 1 17 17 LYS HA H 1 4.08 0.04 . 1 . . . . A 17 LYS HA . 30188 1 113 . 1 1 17 17 LYS HB2 H 1 1.53 0.02 . 1 . . . . A 17 LYS HB2 . 30188 1 114 . 1 1 17 17 LYS HB3 H 1 1.49 0.02 . 1 . . . . A 17 LYS HB3 . 30188 1 115 . 1 1 17 17 LYS HG2 H 1 1.31 0.03 . 1 . . . . A 17 LYS HG2 . 30188 1 116 . 1 1 17 17 LYS HG3 H 1 1.25 0.04 . 1 . . . . A 17 LYS HG3 . 30188 1 117 . 1 1 17 17 LYS HD2 H 1 1.66 0.02 . 2 . . . . A 17 LYS HD2 . 30188 1 118 . 1 1 17 17 LYS HD3 H 1 1.66 0.02 . 2 . . . . A 17 LYS HD3 . 30188 1 119 . 1 1 17 17 LYS HE2 H 1 2.83 0.04 . 2 . . . . A 17 LYS HE2 . 30188 1 120 . 1 1 17 17 LYS HE3 H 1 2.83 0.04 . 2 . . . . A 17 LYS HE3 . 30188 1 121 . 1 1 17 17 LYS HZ1 H 1 7.44 0.04 . 1 . . . . A 17 LYS HZ1 . 30188 1 122 . 1 1 17 17 LYS HZ2 H 1 7.44 0.04 . 1 . . . . A 17 LYS HZ2 . 30188 1 123 . 1 1 17 17 LYS HZ3 H 1 7.44 0.04 . 1 . . . . A 17 LYS HZ3 . 30188 1 124 . 1 1 18 18 PRO HA H 1 4.21 0.04 . 1 . . . . A 18 PRO HA . 30188 1 125 . 1 1 18 18 PRO HB2 H 1 2.08 0.05 . 2 . . . . A 18 PRO HB2 . 30188 1 126 . 1 1 18 18 PRO HB3 H 1 2.08 0.05 . 2 . . . . A 18 PRO HB3 . 30188 1 127 . 1 1 18 18 PRO HG2 H 1 1.75 0.03 . 1 . . . . A 18 PRO HG2 . 30188 1 128 . 1 1 18 18 PRO HG3 H 1 1.85 0.03 . 1 . . . . A 18 PRO HG3 . 30188 1 129 . 1 1 18 18 PRO HD2 H 1 3.43 0.04 . 2 . . . . A 18 PRO HD2 . 30188 1 130 . 1 1 18 18 PRO HD3 H 1 3.43 0.04 . 2 . . . . A 18 PRO HD3 . 30188 1 131 . 1 1 19 19 MET H H 1 8.39 0.03 . 1 . . . . A 19 MET H . 30188 1 132 . 1 1 19 19 MET HA H 1 4.30 0.03 . 1 . . . . A 19 MET HA . 30188 1 133 . 1 1 19 19 MET HB2 H 1 1.98 0.02 . 1 . . . . A 19 MET HB2 . 30188 1 134 . 1 1 19 19 MET HB3 H 1 1.83 0.02 . 1 . . . . A 19 MET HB3 . 30188 1 135 . 1 1 19 19 MET HG2 H 1 2.46 0.03 . 1 . . . . A 19 MET HG2 . 30188 1 136 . 1 1 19 19 MET HG3 H 1 2.39 0.03 . 1 . . . . A 19 MET HG3 . 30188 1 137 . 1 1 19 19 MET HE1 H 1 1.91 0.03 . 1 . . . . A 19 MET HE1 . 30188 1 138 . 1 1 19 19 MET HE2 H 1 1.91 0.03 . 1 . . . . A 19 MET HE2 . 30188 1 139 . 1 1 19 19 MET HE3 H 1 1.91 0.03 . 1 . . . . A 19 MET HE3 . 30188 1 stop_ save_