################################### # 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 6557 _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_reference _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 . 6557 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 ASN HA H 1 4.250 0.01 . 1 . . . . . . . . 6557 1 2 . 1 1 1 1 ASN HB2 H 1 3.300 0.01 . 2 . . . . . . . . 6557 1 3 . 1 1 1 1 ASN HB3 H 1 3.060 0.01 . 2 . . . . . . . . 6557 1 4 . 1 1 2 2 SER H H 1 9.130 0.01 . 1 . . . . . . . . 6557 1 5 . 1 1 2 2 SER HA H 1 4.260 0.01 . 1 . . . . . . . . 6557 1 6 . 1 1 2 2 SER HB2 H 1 3.900 0.01 . 1 . . . . . . . . 6557 1 7 . 1 1 2 2 SER HB3 H 1 3.900 0.01 . 1 . . . . . . . . 6557 1 8 . 1 1 3 3 THR H H 1 7.910 0.01 . 1 . . . . . . . . 6557 1 9 . 1 1 3 3 THR HA H 1 4.090 0.01 . 1 . . . . . . . . 6557 1 10 . 1 1 3 3 THR HB H 1 4.250 0.01 . 1 . . . . . . . . 6557 1 11 . 1 1 3 3 THR HG21 H 1 1.180 0.01 . 1 . . . . . . . . 6557 1 12 . 1 1 3 3 THR HG22 H 1 1.180 0.01 . 1 . . . . . . . . 6557 1 13 . 1 1 3 3 THR HG23 H 1 1.180 0.01 . 1 . . . . . . . . 6557 1 14 . 1 1 4 4 THR H H 1 8.310 0.01 . 1 . . . . . . . . 6557 1 15 . 1 1 4 4 THR HA H 1 4.070 0.01 . 1 . . . . . . . . 6557 1 16 . 1 1 4 4 THR HB H 1 4.170 0.01 . 1 . . . . . . . . 6557 1 17 . 1 1 4 4 THR HG21 H 1 1.190 0.01 . 1 . . . . . . . . 6557 1 18 . 1 1 4 4 THR HG22 H 1 1.190 0.01 . 1 . . . . . . . . 6557 1 19 . 1 1 4 4 THR HG23 H 1 1.190 0.01 . 1 . . . . . . . . 6557 1 20 . 1 1 5 5 PHE H H 1 8.220 0.01 . 1 . . . . . . . . 6557 1 21 . 1 1 5 5 PHE HA H 1 4.260 0.01 . 1 . . . . . . . . 6557 1 22 . 1 1 5 5 PHE HB2 H 1 3.120 0.01 . 2 . . . . . . . . 6557 1 23 . 1 1 5 5 PHE HB3 H 1 3.040 0.01 . 2 . . . . . . . . 6557 1 24 . 1 1 5 5 PHE HD1 H 1 7.020 0.01 . 1 . . . . . . . . 6557 1 25 . 1 1 5 5 PHE HD2 H 1 7.020 0.01 . 1 . . . . . . . . 6557 1 26 . 1 1 5 5 PHE HE1 H 1 7.110 0.01 . 1 . . . . . . . . 6557 1 27 . 1 1 5 5 PHE HE2 H 1 7.110 0.01 . 1 . . . . . . . . 6557 1 28 . 1 1 5 5 PHE HZ H 1 7.060 0.01 . 3 . . . . . . . . 6557 1 29 . 1 1 6 6 HIS H H 1 8.090 0.01 . 1 . . . . . . . . 6557 1 30 . 1 1 6 6 HIS HA H 1 4.100 0.01 . 1 . . . . . . . . 6557 1 31 . 1 1 6 6 HIS HB2 H 1 3.310 0.01 . 1 . . . . . . . . 6557 1 32 . 1 1 6 6 HIS HB3 H 1 3.310 0.01 . 1 . . . . . . . . 6557 1 33 . 1 1 6 6 HIS HD2 H 1 7.350 0.01 . 1 . . . . . . . . 6557 1 34 . 1 1 6 6 HIS HE1 H 1 8.680 0.01 . 1 . . . . . . . . 6557 1 35 . 1 1 7 7 GLN H H 1 8.280 0.01 . 1 . . . . . . . . 6557 1 36 . 1 1 7 7 GLN HA H 1 3.920 0.01 . 1 . . . . . . . . 6557 1 37 . 1 1 7 7 GLN HB2 H 1 2.190 0.01 . 2 . . . . . . . . 6557 1 38 . 1 1 7 7 GLN HB3 H 1 2.020 0.01 . 2 . . . . . . . . 6557 1 39 . 1 1 7 7 GLN HG2 H 1 2.460 0.01 . 2 . . . . . . . . 6557 1 40 . 1 1 7 7 GLN HG3 H 1 2.310 0.01 . 2 . . . . . . . . 6557 1 41 . 1 1 7 7 GLN HE21 H 1 6.740 0.01 . 1 . . . . . . . . 6557 1 42 . 1 1 7 7 GLN HE22 H 1 7.540 0.01 . 1 . . . . . . . . 6557 1 43 . 1 1 8 8 ALA H H 1 8.130 0.01 . 1 . . . . . . . . 6557 1 44 . 1 1 8 8 ALA HA H 1 4.020 0.01 . 1 . . . . . . . . 6557 1 45 . 1 1 8 8 ALA HB1 H 1 1.380 0.01 . 1 . . . . . . . . 6557 1 46 . 1 1 8 8 ALA HB2 H 1 1.380 0.01 . 1 . . . . . . . . 6557 1 47 . 1 1 8 8 ALA HB3 H 1 1.380 0.01 . 1 . . . . . . . . 6557 1 48 . 1 1 9 9 LEU H H 1 7.420 0.01 . 1 . . . . . . . . 6557 1 49 . 1 1 9 9 LEU HA H 1 3.930 0.01 . 1 . . . . . . . . 6557 1 50 . 1 1 9 9 LEU HB2 H 1 1.630 0.01 . 2 . . . . . . . . 6557 1 51 . 1 1 9 9 LEU HB3 H 1 1.340 0.01 . 2 . . . . . . . . 6557 1 52 . 1 1 9 9 LEU HG H 1 1.470 0.01 . 1 . . . . . . . . 6557 1 53 . 1 1 9 9 LEU HD11 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 54 . 1 1 9 9 LEU HD12 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 55 . 1 1 9 9 LEU HD13 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 56 . 1 1 9 9 LEU HD21 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 57 . 1 1 9 9 LEU HD22 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 58 . 1 1 9 9 LEU HD23 H 1 0.600 0.01 . 1 . . . . . . . . 6557 1 59 . 1 1 10 10 LEU H H 1 7.380 0.01 . 1 . . . . . . . . 6557 1 60 . 1 1 10 10 LEU HA H 1 4.160 0.01 . 1 . . . . . . . . 6557 1 61 . 1 1 10 10 LEU HB2 H 1 1.700 0.01 . 2 . . . . . . . . 6557 1 62 . 1 1 10 10 LEU HB3 H 1 1.500 0.01 . 2 . . . . . . . . 6557 1 63 . 1 1 10 10 LEU HG H 1 1.680 0.01 . 1 . . . . . . . . 6557 1 64 . 1 1 10 10 LEU HD11 H 1 0.800 0.01 . 1 . . . . . . . . 6557 1 65 . 1 1 10 10 LEU HD12 H 1 0.800 0.01 . 1 . . . . . . . . 6557 1 66 . 1 1 10 10 LEU HD13 H 1 0.800 0.01 . 1 . . . . . . . . 6557 1 67 . 1 1 10 10 LEU HD21 H 1 0.770 0.01 . 1 . . . . . . . . 6557 1 68 . 1 1 10 10 LEU HD22 H 1 0.770 0.01 . 1 . . . . . . . . 6557 1 69 . 1 1 10 10 LEU HD23 H 1 0.770 0.01 . 1 . . . . . . . . 6557 1 70 . 1 1 11 11 ASP H H 1 7.810 0.01 . 1 . . . . . . . . 6557 1 71 . 1 1 11 11 ASP HA H 1 4.840 0.01 . 1 . . . . . . . . 6557 1 72 . 1 1 11 11 ASP HB2 H 1 3.100 0.01 . 2 . . . . . . . . 6557 1 73 . 1 1 11 11 ASP HB3 H 1 2.610 0.01 . 2 . . . . . . . . 6557 1 74 . 1 1 12 12 PRO HA H 1 4.240 0.01 . 1 . . . . . . . . 6557 1 75 . 1 1 12 12 PRO HB2 H 1 2.320 0.01 . 2 . . . . . . . . 6557 1 76 . 1 1 12 12 PRO HB3 H 1 1.940 0.01 . 2 . . . . . . . . 6557 1 77 . 1 1 12 12 PRO HG2 H 1 2.000 0.01 . 1 . . . . . . . . 6557 1 78 . 1 1 12 12 PRO HG3 H 1 2.000 0.01 . 1 . . . . . . . . 6557 1 79 . 1 1 12 12 PRO HD2 H 1 4.030 0.01 . 2 . . . . . . . . 6557 1 80 . 1 1 12 12 PRO HD3 H 1 3.880 0.01 . 2 . . . . . . . . 6557 1 81 . 1 1 13 13 ARG H H 1 8.430 0.01 . 1 . . . . . . . . 6557 1 82 . 1 1 13 13 ARG HA H 1 4.030 0.01 . 1 . . . . . . . . 6557 1 83 . 1 1 13 13 ARG HB2 H 1 1.840 0.01 . 1 . . . . . . . . 6557 1 84 . 1 1 13 13 ARG HB3 H 1 1.840 0.01 . 1 . . . . . . . . 6557 1 85 . 1 1 13 13 ARG HG2 H 1 1.680 0.01 . 2 . . . . . . . . 6557 1 86 . 1 1 13 13 ARG HD2 H 1 3.210 0.01 . 2 . . . . . . . . 6557 1 87 . 1 1 13 13 ARG HD3 H 1 3.100 0.01 . 2 . . . . . . . . 6557 1 88 . 1 1 14 14 VAL H H 1 7.470 0.01 . 1 . . . . . . . . 6557 1 89 . 1 1 14 14 VAL HA H 1 3.910 0.01 . 1 . . . . . . . . 6557 1 90 . 1 1 14 14 VAL HB H 1 2.320 0.01 . 1 . . . . . . . . 6557 1 91 . 1 1 14 14 VAL HG11 H 1 0.950 0.01 . 1 . . . . . . . . 6557 1 92 . 1 1 14 14 VAL HG12 H 1 0.950 0.01 . 1 . . . . . . . . 6557 1 93 . 1 1 14 14 VAL HG13 H 1 0.950 0.01 . 1 . . . . . . . . 6557 1 94 . 1 1 14 14 VAL HG21 H 1 0.930 0.01 . 1 . . . . . . . . 6557 1 95 . 1 1 14 14 VAL HG22 H 1 0.930 0.01 . 1 . . . . . . . . 6557 1 96 . 1 1 14 14 VAL HG23 H 1 0.930 0.01 . 1 . . . . . . . . 6557 1 97 . 1 1 15 15 ARG H H 1 8.010 0.01 . 1 . . . . . . . . 6557 1 98 . 1 1 15 15 ARG HA H 1 4.090 0.01 . 1 . . . . . . . . 6557 1 99 . 1 1 15 15 ARG HB2 H 1 1.920 0.01 . 2 . . . . . . . . 6557 1 100 . 1 1 15 15 ARG HB3 H 1 1.840 0.01 . 2 . . . . . . . . 6557 1 101 . 1 1 15 15 ARG HG2 H 1 1.680 0.01 . 2 . . . . . . . . 6557 1 102 . 1 1 15 15 ARG HD2 H 1 3.180 0.01 . 1 . . . . . . . . 6557 1 103 . 1 1 15 15 ARG HD3 H 1 3.180 0.01 . 1 . . . . . . . . 6557 1 104 . 1 1 16 16 GLY H H 1 8.110 0.01 . 1 . . . . . . . . 6557 1 105 . 1 1 16 16 GLY HA2 H 1 3.840 0.01 . 2 . . . . . . . . 6557 1 106 . 1 1 16 16 GLY HA3 H 1 3.730 0.01 . 2 . . . . . . . . 6557 1 107 . 1 1 17 17 LEU H H 1 7.590 0.01 . 1 . . . . . . . . 6557 1 108 . 1 1 17 17 LEU HA H 1 4.120 0.01 . 1 . . . . . . . . 6557 1 109 . 1 1 17 17 LEU HB2 H 1 1.550 0.01 . 2 . . . . . . . . 6557 1 110 . 1 1 17 17 LEU HB3 H 1 1.230 0.01 . 2 . . . . . . . . 6557 1 111 . 1 1 17 17 LEU HG H 1 1.540 0.01 . 1 . . . . . . . . 6557 1 112 . 1 1 17 17 LEU HD11 H 1 0.820 0.01 . 1 . . . . . . . . 6557 1 113 . 1 1 17 17 LEU HD12 H 1 0.820 0.01 . 1 . . . . . . . . 6557 1 114 . 1 1 17 17 LEU HD13 H 1 0.820 0.01 . 1 . . . . . . . . 6557 1 115 . 1 1 17 17 LEU HD21 H 1 0.740 0.01 . 1 . . . . . . . . 6557 1 116 . 1 1 17 17 LEU HD22 H 1 0.740 0.01 . 1 . . . . . . . . 6557 1 117 . 1 1 17 17 LEU HD23 H 1 0.740 0.01 . 1 . . . . . . . . 6557 1 118 . 1 1 18 18 TYR H H 1 7.540 0.01 . 1 . . . . . . . . 6557 1 119 . 1 1 18 18 TYR HA H 1 4.280 0.01 . 1 . . . . . . . . 6557 1 120 . 1 1 18 18 TYR HB2 H 1 2.660 0.01 . 2 . . . . . . . . 6557 1 121 . 1 1 18 18 TYR HB3 H 1 2.610 0.01 . 2 . . . . . . . . 6557 1 122 . 1 1 18 18 TYR HD1 H 1 6.980 0.01 . 1 . . . . . . . . 6557 1 123 . 1 1 18 18 TYR HD2 H 1 6.980 0.01 . 1 . . . . . . . . 6557 1 124 . 1 1 18 18 TYR HE1 H 1 6.600 0.01 . 1 . . . . . . . . 6557 1 125 . 1 1 18 18 TYR HE2 H 1 6.600 0.01 . 1 . . . . . . . . 6557 1 126 . 1 1 19 19 PHE H H 1 8.050 0.01 . 1 . . . . . . . . 6557 1 127 . 1 1 19 19 PHE HA H 1 4.870 0.01 . 1 . . . . . . . . 6557 1 128 . 1 1 19 19 PHE HB2 H 1 3.050 0.01 . 2 . . . . . . . . 6557 1 129 . 1 1 19 19 PHE HB3 H 1 2.850 0.01 . 2 . . . . . . . . 6557 1 130 . 1 1 19 19 PHE HD1 H 1 7.240 0.01 . 1 . . . . . . . . 6557 1 131 . 1 1 19 19 PHE HD2 H 1 7.240 0.01 . 1 . . . . . . . . 6557 1 132 . 1 1 19 19 PHE HE1 H 1 7.200 0.01 . 1 . . . . . . . . 6557 1 133 . 1 1 19 19 PHE HE2 H 1 7.200 0.01 . 1 . . . . . . . . 6557 1 134 . 1 1 19 19 PHE HZ H 1 7.130 0.01 . 3 . . . . . . . . 6557 1 135 . 1 1 20 20 PRO HA H 1 4.390 0.01 . 1 . . . . . . . . 6557 1 136 . 1 1 20 20 PRO HB2 H 1 2.200 0.01 . 2 . . . . . . . . 6557 1 137 . 1 1 20 20 PRO HB3 H 1 1.900 0.01 . 2 . . . . . . . . 6557 1 138 . 1 1 20 20 PRO HG2 H 1 1.880 0.01 . 1 . . . . . . . . 6557 1 139 . 1 1 20 20 PRO HG3 H 1 1.880 0.01 . 1 . . . . . . . . 6557 1 140 . 1 1 20 20 PRO HD2 H 1 3.410 0.01 . 1 . . . . . . . . 6557 1 141 . 1 1 20 20 PRO HD3 H 1 3.410 0.01 . 1 . . . . . . . . 6557 1 142 . 1 1 21 21 ALA H H 1 8.380 0.01 . 1 . . . . . . . . 6557 1 143 . 1 1 21 21 ALA HA H 1 4.250 0.01 . 1 . . . . . . . . 6557 1 144 . 1 1 21 21 ALA HB1 H 1 1.360 0.01 . 1 . . . . . . . . 6557 1 145 . 1 1 21 21 ALA HB2 H 1 1.360 0.01 . 1 . . . . . . . . 6557 1 146 . 1 1 21 21 ALA HB3 H 1 1.360 0.01 . 1 . . . . . . . . 6557 1 147 . 1 1 22 22 GLY H H 1 8.220 0.01 . 1 . . . . . . . . 6557 1 148 . 1 1 22 22 GLY HA2 H 1 3.930 0.01 . 2 . . . . . . . . 6557 1 149 . 1 1 22 22 GLY HA3 H 1 3.810 0.01 . 2 . . . . . . . . 6557 1 150 . 1 1 23 23 GLY H H 1 8.070 0.01 . 1 . . . . . . . . 6557 1 151 . 1 1 23 23 GLY HA2 H 1 3.840 0.01 . 1 . . . . . . . . 6557 1 152 . 1 1 23 23 GLY HA3 H 1 3.840 0.01 . 1 . . . . . . . . 6557 1 stop_ save_