################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4456 _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 $sample_1 . 4456 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 VAL HA H 1 3.98 0.01 . 1 . . . . . . . . 4456 1 2 . 1 1 1 1 VAL HB H 1 2.08 0.01 . 1 . . . . . . . . 4456 1 3 . 1 1 1 1 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1 4 . 1 1 1 1 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1 5 . 1 1 1 1 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1 6 . 1 1 1 1 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1 7 . 1 1 1 1 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1 8 . 1 1 1 1 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1 9 . 1 1 2 2 LEU H H 1 7.76 0.01 . 1 . . . . . . . . 4456 1 10 . 1 1 2 2 LEU HA H 1 4.27 0.01 . 1 . . . . . . . . 4456 1 11 . 1 1 2 2 LEU HB2 H 1 1.66 0.01 . 4 . . . . . . . . 4456 1 12 . 1 1 2 2 LEU HB3 H 1 1.66 0.01 . 4 . . . . . . . . 4456 1 13 . 1 1 2 2 LEU HG H 1 1.66 0.01 . 4 . . . . . . . . 4456 1 14 . 1 1 2 2 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 4456 1 15 . 1 1 2 2 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 4456 1 16 . 1 1 2 2 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 4456 1 17 . 1 1 2 2 LEU HD21 H 1 0.96 0.01 . 2 . . . . . . . . 4456 1 18 . 1 1 2 2 LEU HD22 H 1 0.96 0.01 . 2 . . . . . . . . 4456 1 19 . 1 1 2 2 LEU HD23 H 1 0.96 0.01 . 2 . . . . . . . . 4456 1 20 . 1 1 3 3 ALA H H 1 7.63 0.01 . 1 . . . . . . . . 4456 1 21 . 1 1 3 3 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 4456 1 22 . 1 1 3 3 ALA HB1 H 1 1.14 0.01 . 1 . . . . . . . . 4456 1 23 . 1 1 3 3 ALA HB2 H 1 1.14 0.01 . 1 . . . . . . . . 4456 1 24 . 1 1 3 3 ALA HB3 H 1 1.14 0.01 . 1 . . . . . . . . 4456 1 25 . 1 1 4 4 MET H H 1 7.91 0.01 . 1 . . . . . . . . 4456 1 26 . 1 1 4 4 MET HA H 1 4.24 0.01 . 1 . . . . . . . . 4456 1 27 . 1 1 4 4 MET HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4456 1 28 . 1 1 4 4 MET HB3 H 1 2.16 0.01 . 2 . . . . . . . . 4456 1 29 . 1 1 4 4 MET HG2 H 1 2.47 0.01 . 2 . . . . . . . . 4456 1 30 . 1 1 4 4 MET HG3 H 1 2.58 0.01 . 2 . . . . . . . . 4456 1 31 . 1 1 5 5 TRP H H 1 8.10 0.01 . 1 . . . . . . . . 4456 1 32 . 1 1 5 5 TRP HA H 1 4.50 0.01 . 1 . . . . . . . . 4456 1 33 . 1 1 5 5 TRP HB2 H 1 3.43 0.01 . 1 . . . . . . . . 4456 1 34 . 1 1 5 5 TRP HB3 H 1 3.43 0.01 . 1 . . . . . . . . 4456 1 35 . 1 1 5 5 TRP HD1 H 1 7.23 0.01 . 1 . . . . . . . . 4456 1 36 . 1 1 5 5 TRP HE1 H 1 9.70 0.01 . 1 . . . . . . . . 4456 1 37 . 1 1 5 5 TRP HE3 H 1 7.56 0.01 . 1 . . . . . . . . 4456 1 38 . 1 1 5 5 TRP HZ2 H 1 7.38 0.01 . 1 . . . . . . . . 4456 1 39 . 1 1 5 5 TRP HZ3 H 1 7.01 0.01 . 1 . . . . . . . . 4456 1 40 . 1 1 5 5 TRP HH2 H 1 7.10 0.01 . 1 . . . . . . . . 4456 1 41 . 1 1 6 6 LYS H H 1 7.97 0.01 . 1 . . . . . . . . 4456 1 42 . 1 1 6 6 LYS HA H 1 4.00 0.01 . 1 . . . . . . . . 4456 1 43 . 1 1 6 6 LYS HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4456 1 44 . 1 1 6 6 LYS HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4456 1 45 . 1 1 6 6 LYS HG2 H 1 1.33 0.01 . 2 . . . . . . . . 4456 1 46 . 1 1 6 6 LYS HG3 H 1 1.44 0.01 . 2 . . . . . . . . 4456 1 47 . 1 1 6 6 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 4456 1 48 . 1 1 6 6 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 4456 1 49 . 1 1 6 6 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4456 1 50 . 1 1 6 6 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 4456 1 51 . 1 1 7 7 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 4456 1 52 . 1 1 7 7 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . 4456 1 53 . 1 1 7 7 VAL HB H 1 2.23 0.01 . 1 . . . . . . . . 4456 1 54 . 1 1 7 7 VAL HG11 H 1 0.99 0.01 . 2 . . . . . . . . 4456 1 55 . 1 1 7 7 VAL HG12 H 1 0.99 0.01 . 2 . . . . . . . . 4456 1 56 . 1 1 7 7 VAL HG13 H 1 0.99 0.01 . 2 . . . . . . . . 4456 1 57 . 1 1 7 7 VAL HG21 H 1 1.08 0.01 . 2 . . . . . . . . 4456 1 58 . 1 1 7 7 VAL HG22 H 1 1.08 0.01 . 2 . . . . . . . . 4456 1 59 . 1 1 7 7 VAL HG23 H 1 1.08 0.01 . 2 . . . . . . . . 4456 1 60 . 1 1 8 8 GLY H H 1 8.00 0.01 . 1 . . . . . . . . 4456 1 61 . 1 1 8 8 GLY HA2 H 1 3.85 0.01 . 2 . . . . . . . . 4456 1 62 . 1 1 8 8 GLY HA3 H 1 3.90 0.01 . 2 . . . . . . . . 4456 1 63 . 1 1 9 9 PHE H H 1 8.02 0.01 . 1 . . . . . . . . 4456 1 64 . 1 1 9 9 PHE HA H 1 4.21 0.01 . 1 . . . . . . . . 4456 1 65 . 1 1 9 9 PHE HB2 H 1 2.84 0.01 . 1 . . . . . . . . 4456 1 66 . 1 1 9 9 PHE HB3 H 1 2.84 0.01 . 1 . . . . . . . . 4456 1 67 . 1 1 9 9 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 4456 1 68 . 1 1 9 9 PHE HD2 H 1 6.88 0.01 . 1 . . . . . . . . 4456 1 69 . 1 1 9 9 PHE HE1 H 1 7.21 0.01 . 1 . . . . . . . . 4456 1 70 . 1 1 9 9 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 4456 1 71 . 1 1 10 10 PHE H H 1 8.02 0.01 . 1 . . . . . . . . 4456 1 72 . 1 1 10 10 PHE HA H 1 4.42 0.01 . 1 . . . . . . . . 4456 1 73 . 1 1 10 10 PHE HB2 H 1 3.07 0.01 . 2 . . . . . . . . 4456 1 74 . 1 1 10 10 PHE HB3 H 1 3.26 0.01 . 2 . . . . . . . . 4456 1 75 . 1 1 10 10 PHE HD1 H 1 7.31 0.01 . 1 . . . . . . . . 4456 1 76 . 1 1 10 10 PHE HD2 H 1 7.31 0.01 . 1 . . . . . . . . 4456 1 77 . 1 1 10 10 PHE HE1 H 1 7.37 0.01 . 1 . . . . . . . . 4456 1 78 . 1 1 10 10 PHE HE2 H 1 7.37 0.01 . 1 . . . . . . . . 4456 1 79 . 1 1 11 11 LYS H H 1 8.09 0.01 . 1 . . . . . . . . 4456 1 80 . 1 1 11 11 LYS HA H 1 4.19 0.01 . 1 . . . . . . . . 4456 1 81 . 1 1 11 11 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4456 1 82 . 1 1 11 11 LYS HB3 H 1 1.89 0.01 . 1 . . . . . . . . 4456 1 83 . 1 1 11 11 LYS HG2 H 1 1.45 0.01 . 2 . . . . . . . . 4456 1 84 . 1 1 11 11 LYS HG3 H 1 1.55 0.01 . 2 . . . . . . . . 4456 1 85 . 1 1 11 11 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . 4456 1 86 . 1 1 11 11 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . 4456 1 87 . 1 1 11 11 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4456 1 88 . 1 1 11 11 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4456 1 89 . 1 1 12 12 ARG H H 1 7.87 0.01 . 1 . . . . . . . . 4456 1 90 . 1 1 12 12 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . 4456 1 91 . 1 1 12 12 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . 4456 1 92 . 1 1 12 12 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4456 1 93 . 1 1 12 12 ARG HG2 H 1 1.65 0.01 . 1 . . . . . . . . 4456 1 94 . 1 1 12 12 ARG HG3 H 1 1.65 0.01 . 1 . . . . . . . . 4456 1 95 . 1 1 12 12 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1 96 . 1 1 12 12 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1 97 . 1 1 12 12 ARG HE H 1 7.39 0.01 . 1 . . . . . . . . 4456 1 98 . 1 1 12 12 ARG HH11 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 99 . 1 1 12 12 ARG HH12 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 100 . 1 1 12 12 ARG HH21 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 101 . 1 1 12 12 ARG HH22 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 102 . 1 1 13 13 ASN H H 1 8.07 0.01 . 1 . . . . . . . . 4456 1 103 . 1 1 13 13 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 4456 1 104 . 1 1 13 13 ASN HB2 H 1 2.58 0.01 . 2 . . . . . . . . 4456 1 105 . 1 1 13 13 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 4456 1 106 . 1 1 14 14 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 4456 1 107 . 1 1 14 14 ARG HA H 1 4.63 0.01 . 1 . . . . . . . . 4456 1 108 . 1 1 14 14 ARG HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4456 1 109 . 1 1 14 14 ARG HB3 H 1 1.88 0.01 . 1 . . . . . . . . 4456 1 110 . 1 1 14 14 ARG HG2 H 1 1.71 0.01 . 1 . . . . . . . . 4456 1 111 . 1 1 14 14 ARG HG3 H 1 1.71 0.01 . 1 . . . . . . . . 4456 1 112 . 1 1 14 14 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1 113 . 1 1 14 14 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1 114 . 1 1 14 14 ARG HE H 1 7.39 0.01 . 1 . . . . . . . . 4456 1 115 . 1 1 14 14 ARG HH11 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 116 . 1 1 14 14 ARG HH12 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 117 . 1 1 14 14 ARG HH21 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 118 . 1 1 14 14 ARG HH22 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1 119 . 1 1 15 15 PRO HA H 1 4.60 0.01 . 1 . . . . . . . . 4456 1 120 . 1 1 15 15 PRO HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4456 1 121 . 1 1 15 15 PRO HB3 H 1 2.34 0.01 . 2 . . . . . . . . 4456 1 122 . 1 1 15 15 PRO HG2 H 1 2.00 0.01 . 2 . . . . . . . . 4456 1 123 . 1 1 15 15 PRO HG3 H 1 2.09 0.01 . 2 . . . . . . . . 4456 1 124 . 1 1 15 15 PRO HD2 H 1 3.60 0.01 . 2 . . . . . . . . 4456 1 125 . 1 1 15 15 PRO HD3 H 1 3.79 0.01 . 2 . . . . . . . . 4456 1 126 . 1 1 16 16 PRO HA H 1 4.49 0.01 . 1 . . . . . . . . 4456 1 127 . 1 1 16 16 PRO HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4456 1 128 . 1 1 16 16 PRO HB3 H 1 2.21 0.01 . 2 . . . . . . . . 4456 1 129 . 1 1 16 16 PRO HG2 H 1 2.04 0.01 . 1 . . . . . . . . 4456 1 130 . 1 1 16 16 PRO HG3 H 1 2.04 0.01 . 1 . . . . . . . . 4456 1 131 . 1 1 16 16 PRO HD2 H 1 3.60 0.01 . 2 . . . . . . . . 4456 1 132 . 1 1 16 16 PRO HD3 H 1 3.74 0.01 . 2 . . . . . . . . 4456 1 133 . 1 1 17 17 LEU H H 1 7.90 0.01 . 1 . . . . . . . . 4456 1 134 . 1 1 17 17 LEU HA H 1 4.39 0.01 . 1 . . . . . . . . 4456 1 135 . 1 1 17 17 LEU HB2 H 1 1.67 0.01 . 4 . . . . . . . . 4456 1 136 . 1 1 17 17 LEU HB3 H 1 1.67 0.01 . 4 . . . . . . . . 4456 1 137 . 1 1 17 17 LEU HG H 1 1.67 0.01 . 4 . . . . . . . . 4456 1 138 . 1 1 17 17 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . 4456 1 139 . 1 1 17 17 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . 4456 1 140 . 1 1 17 17 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . 4456 1 141 . 1 1 17 17 LEU HD21 H 1 0.95 0.01 . 2 . . . . . . . . 4456 1 142 . 1 1 17 17 LEU HD22 H 1 0.95 0.01 . 2 . . . . . . . . 4456 1 143 . 1 1 17 17 LEU HD23 H 1 0.95 0.01 . 2 . . . . . . . . 4456 1 144 . 1 1 18 18 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 4456 1 145 . 1 1 18 18 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 4456 1 146 . 1 1 18 18 GLU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4456 1 147 . 1 1 18 18 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4456 1 148 . 1 1 18 18 GLU HG2 H 1 2.30 0.01 . 1 . . . . . . . . 4456 1 149 . 1 1 18 18 GLU HG3 H 1 2.30 0.01 . 1 . . . . . . . . 4456 1 stop_ save_