################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4607 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4607 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 ILE H H 1 7.91 . . 1 . . . . . . . . 4607 1 2 . 1 1 1 1 ILE HA H 1 4.55 . . 1 . . . . . . . . 4607 1 3 . 1 1 1 1 ILE HB H 1 1.95 . . 1 . . . . . . . . 4607 1 4 . 1 1 1 1 ILE HG12 H 1 1.26 . . 1 . . . . . . . . 4607 1 5 . 1 1 1 1 ILE HG13 H 1 1.63 . . 2 . . . . . . . . 4607 1 6 . 1 1 1 1 ILE HG21 H 1 1.05 . . 1 . . . . . . . . 4607 1 7 . 1 1 1 1 ILE HG22 H 1 1.05 . . 1 . . . . . . . . 4607 1 8 . 1 1 1 1 ILE HG23 H 1 1.05 . . 1 . . . . . . . . 4607 1 9 . 1 1 1 1 ILE HD11 H 1 0.96 . . 1 . . . . . . . . 4607 1 10 . 1 1 1 1 ILE HD12 H 1 0.96 . . 1 . . . . . . . . 4607 1 11 . 1 1 1 1 ILE HD13 H 1 0.96 . . 1 . . . . . . . . 4607 1 12 . 1 1 2 2 PRO HA H 1 4.47 . . 1 . . . . . . . . 4607 1 13 . 1 1 2 2 PRO HB2 H 1 2.04 . . 2 . . . . . . . . 4607 1 14 . 1 1 2 2 PRO HB3 H 1 2.40 . . 2 . . . . . . . . 4607 1 15 . 1 1 2 2 PRO HG2 H 1 2.17 . . 2 . . . . . . . . 4607 1 16 . 1 1 2 2 PRO HG3 H 1 2.05 . . 2 . . . . . . . . 4607 1 17 . 1 1 2 2 PRO HD2 H 1 3.79 . . 2 . . . . . . . . 4607 1 18 . 1 1 2 2 PRO HD3 H 1 4.00 . . 2 . . . . . . . . 4607 1 19 . 1 1 3 3 GLU H H 1 8.82 . . 1 . . . . . . . . 4607 1 20 . 1 1 3 3 GLU HA H 1 4.35 . . 1 . . . . . . . . 4607 1 21 . 1 1 3 3 GLU HB2 H 1 2.13 . . 2 . . . . . . . . 4607 1 22 . 1 1 3 3 GLU HB3 H 1 2.19 . . 2 . . . . . . . . 4607 1 23 . 1 1 3 3 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 4607 1 24 . 1 1 3 3 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 4607 1 25 . 1 1 4 4 SER H H 1 8.39 . . 1 . . . . . . . . 4607 1 26 . 1 1 4 4 SER HA H 1 4.50 . . 1 . . . . . . . . 4607 1 27 . 1 1 4 4 SER HB2 H 1 4.00 . . 2 . . . . . . . . 4607 1 28 . 1 1 4 4 SER HB3 H 1 4.10 . . 2 . . . . . . . . 4607 1 29 . 1 1 5 5 SER H H 1 8.48 . . 1 . . . . . . . . 4607 1 30 . 1 1 5 5 SER HA H 1 4.48 . . 1 . . . . . . . . 4607 1 31 . 1 1 5 5 SER HB2 H 1 4.02 . . 2 . . . . . . . . 4607 1 32 . 1 1 5 5 SER HB3 H 1 4.08 . . 2 . . . . . . . . 4607 1 33 . 1 1 6 6 GLU H H 1 8.61 . . 1 . . . . . . . . 4607 1 34 . 1 1 6 6 GLU HA H 1 4.22 . . 1 . . . . . . . . 4607 1 35 . 1 1 6 6 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4607 1 36 . 1 1 6 6 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 4607 1 37 . 1 1 6 6 GLU HG2 H 1 2.42 . . 1 . . . . . . . . 4607 1 38 . 1 1 6 6 GLU HG3 H 1 2.42 . . 1 . . . . . . . . 4607 1 39 . 1 1 7 7 LEU H H 1 8.04 . . 1 . . . . . . . . 4607 1 40 . 1 1 7 7 LEU HA H 1 4.31 . . 1 . . . . . . . . 4607 1 41 . 1 1 7 7 LEU HB2 H 1 1.73 . . 2 . . . . . . . . 4607 1 42 . 1 1 7 7 LEU HB3 H 1 1.85 . . 2 . . . . . . . . 4607 1 43 . 1 1 7 7 LEU HG H 1 2.42 . . 2 . . . . . . . . 4607 1 44 . 1 1 7 7 LEU HD11 H 1 0.98 . . 2 . . . . . . . . 4607 1 45 . 1 1 7 7 LEU HD12 H 1 0.98 . . 2 . . . . . . . . 4607 1 46 . 1 1 7 7 LEU HD13 H 1 0.98 . . 2 . . . . . . . . 4607 1 47 . 1 1 7 7 LEU HD21 H 1 1.03 . . 2 . . . . . . . . 4607 1 48 . 1 1 7 7 LEU HD22 H 1 1.03 . . 2 . . . . . . . . 4607 1 49 . 1 1 7 7 LEU HD23 H 1 1.03 . . 2 . . . . . . . . 4607 1 50 . 1 1 8 8 THR H H 1 8.01 . . 1 . . . . . . . . 4607 1 51 . 1 1 8 8 THR HA H 1 4.21 . . 1 . . . . . . . . 4607 1 52 . 1 1 8 8 THR HB H 1 4.46 . . 2 . . . . . . . . 4607 1 53 . 1 1 8 8 THR HG21 H 1 1.36 . . 1 . . . . . . . . 4607 1 54 . 1 1 8 8 THR HG22 H 1 1.36 . . 1 . . . . . . . . 4607 1 55 . 1 1 8 8 THR HG23 H 1 1.36 . . 1 . . . . . . . . 4607 1 56 . 1 1 9 9 LEU H H 1 8.25 . . 1 . . . . . . . . 4607 1 57 . 1 1 9 9 LEU HA H 1 4.20 . . 1 . . . . . . . . 4607 1 58 . 1 1 9 9 LEU HB2 H 1 1.76 . . 2 . . . . . . . . 4607 1 59 . 1 1 9 9 LEU HB3 H 1 1.81 . . 2 . . . . . . . . 4607 1 60 . 1 1 9 9 LEU HG H 1 1.90 . . 1 . . . . . . . . 4607 1 61 . 1 1 9 9 LEU HD11 H 1 0.99 . . 2 . . . . . . . . 4607 1 62 . 1 1 9 9 LEU HD12 H 1 0.99 . . 2 . . . . . . . . 4607 1 63 . 1 1 9 9 LEU HD13 H 1 0.99 . . 2 . . . . . . . . 4607 1 64 . 1 1 9 9 LEU HD21 H 1 1.02 . . 2 . . . . . . . . 4607 1 65 . 1 1 9 9 LEU HD22 H 1 1.02 . . 2 . . . . . . . . 4607 1 66 . 1 1 9 9 LEU HD23 H 1 1.02 . . 2 . . . . . . . . 4607 1 67 . 1 1 10 10 GLN H H 1 8.25 . . 1 . . . . . . . . 4607 1 68 . 1 1 10 10 GLN HA H 1 4.02 . . 1 . . . . . . . . 4607 1 69 . 1 1 10 10 GLN HB2 H 1 2.23 . . 2 . . . . . . . . 4607 1 70 . 1 1 10 10 GLN HB3 H 1 2.30 . . 2 . . . . . . . . 4607 1 71 . 1 1 10 10 GLN HG2 H 1 1.93 . . 1 . . . . . . . . 4607 1 72 . 1 1 10 10 GLN HG3 H 1 1.93 . . 1 . . . . . . . . 4607 1 73 . 1 1 10 10 GLN HE21 H 1 7.47 . . 2 . . . . . . . . 4607 1 74 . 1 1 10 10 GLN HE22 H 1 7.10 . . 2 . . . . . . . . 4607 1 75 . 1 1 11 11 GLU H H 1 8.07 . . 1 . . . . . . . . 4607 1 76 . 1 1 11 11 GLU HA H 1 4.21 . . 1 . . . . . . . . 4607 1 77 . 1 1 11 11 GLU HB2 H 1 2.38 . . 2 . . . . . . . . 4607 1 78 . 1 1 11 11 GLU HB3 H 1 2.42 . . 2 . . . . . . . . 4607 1 79 . 1 1 11 11 GLU HG2 H 1 2.48 . . 1 . . . . . . . . 4607 1 80 . 1 1 11 11 GLU HG3 H 1 2.48 . . 1 . . . . . . . . 4607 1 81 . 1 1 12 12 LEU H H 1 8.33 . . 1 . . . . . . . . 4607 1 82 . 1 1 12 12 LEU HA H 1 4.21 . . 1 . . . . . . . . 4607 1 83 . 1 1 12 12 LEU HB2 H 1 1.99 . . 1 . . . . . . . . 4607 1 84 . 1 1 12 12 LEU HB3 H 1 1.99 . . 1 . . . . . . . . 4607 1 85 . 1 1 12 12 LEU HG H 1 1.88 . . 1 . . . . . . . . 4607 1 86 . 1 1 12 12 LEU HD11 H 1 0.97 . . 1 . . . . . . . . 4607 1 87 . 1 1 12 12 LEU HD12 H 1 0.97 . . 1 . . . . . . . . 4607 1 88 . 1 1 12 12 LEU HD13 H 1 0.97 . . 1 . . . . . . . . 4607 1 89 . 1 1 12 12 LEU HD21 H 1 0.97 . . 1 . . . . . . . . 4607 1 90 . 1 1 12 12 LEU HD22 H 1 0.97 . . 1 . . . . . . . . 4607 1 91 . 1 1 12 12 LEU HD23 H 1 0.97 . . 1 . . . . . . . . 4607 1 92 . 1 1 13 13 LEU H H 1 8.60 . . 1 . . . . . . . . 4607 1 93 . 1 1 13 13 LEU HA H 1 4.28 . . 1 . . . . . . . . 4607 1 94 . 1 1 13 13 LEU HB2 H 1 1.87 . . 1 . . . . . . . . 4607 1 95 . 1 1 13 13 LEU HB3 H 1 1.87 . . 1 . . . . . . . . 4607 1 96 . 1 1 13 13 LEU HG H 1 1.59 . . 1 . . . . . . . . 4607 1 97 . 1 1 13 13 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4607 1 98 . 1 1 13 13 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4607 1 99 . 1 1 13 13 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4607 1 100 . 1 1 13 13 LEU HD21 H 1 0.95 . . 1 . . . . . . . . 4607 1 101 . 1 1 13 13 LEU HD22 H 1 0.95 . . 1 . . . . . . . . 4607 1 102 . 1 1 13 13 LEU HD23 H 1 0.95 . . 1 . . . . . . . . 4607 1 103 . 1 1 14 14 GLY H H 1 8.06 . . 1 . . . . . . . . 4607 1 104 . 1 1 14 14 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 4607 1 105 . 1 1 14 14 GLY HA3 H 1 4.02 . . 1 . . . . . . . . 4607 1 106 . 1 1 15 15 GLU H H 1 8.19 . . 1 . . . . . . . . 4607 1 107 . 1 1 15 15 GLU HA H 1 4.24 . . 1 . . . . . . . . 4607 1 108 . 1 1 15 15 GLU HB2 H 1 2.24 . . 1 . . . . . . . . 4607 1 109 . 1 1 15 15 GLU HB3 H 1 2.24 . . 1 . . . . . . . . 4607 1 110 . 1 1 15 15 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 4607 1 111 . 1 1 15 15 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 4607 1 112 . 1 1 16 16 GLU H H 1 8.48 . . 1 . . . . . . . . 4607 1 113 . 1 1 16 16 GLU HA H 1 4.24 . . 1 . . . . . . . . 4607 1 114 . 1 1 16 16 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4607 1 115 . 1 1 16 16 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 4607 1 116 . 1 1 16 16 GLU HG2 H 1 2.47 . . 1 . . . . . . . . 4607 1 117 . 1 1 16 16 GLU HG3 H 1 2.47 . . 1 . . . . . . . . 4607 1 118 . 1 1 17 17 ARG H H 1 8.04 . . 1 . . . . . . . . 4607 1 119 . 1 1 17 17 ARG HA H 1 4.33 . . 1 . . . . . . . . 4607 1 120 . 1 1 17 17 ARG HB2 H 1 1.99 . . 1 . . . . . . . . 4607 1 121 . 1 1 17 17 ARG HB3 H 1 1.99 . . 1 . . . . . . . . 4607 1 122 . 1 1 17 17 ARG HG2 H 1 1.78 . . 2 . . . . . . . . 4607 1 123 . 1 1 17 17 ARG HG3 H 1 1.86 . . 2 . . . . . . . . 4607 1 124 . 1 1 17 17 ARG HE H 1 7.38 . . 1 . . . . . . . . 4607 1 125 . 1 1 17 17 ARG HD2 H 1 3.29 . . 1 . . . . . . . . 4607 1 126 . 1 1 17 17 ARG HD3 H 1 3.29 . . 1 . . . . . . . . 4607 1 127 . 1 1 18 18 ARG H H 1 8.00 . . 1 . . . . . . . . 4607 1 128 . 1 1 18 18 ARG HA H 1 4.31 . . 1 . . . . . . . . 4607 1 129 . 1 1 18 18 ARG HB2 H 1 1.99 . . 1 . . . . . . . . 4607 1 130 . 1 1 18 18 ARG HB3 H 1 1.99 . . 1 . . . . . . . . 4607 1 131 . 1 1 18 18 ARG HG2 H 1 1.75 . . 2 . . . . . . . . 4607 1 132 . 1 1 18 18 ARG HG3 H 1 1.84 . . 2 . . . . . . . . 4607 1 133 . 1 1 18 18 ARG HE H 1 7.50 . . 1 . . . . . . . . 4607 1 134 . 1 1 18 18 ARG HD2 H 1 3.30 . . 1 . . . . . . . . 4607 1 135 . 1 1 18 18 ARG HD3 H 1 3.30 . . 1 . . . . . . . . 4607 1 stop_ save_