################################### # 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 30292 _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 DQF-COSY; 2D 1H-1H TOCSY; 2D 1H-1H NOESY' . . . 30292 1 2 '2D 1H-1H TOCSY' . . . 30292 1 3 '2D 1H-1H TOCSY' . . . 30292 1 4 '2D 1H-1H TOCSY' . . . 30292 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 SER H H 1 8.080 0.02 . 1 . . . . A 1 SER H1 0 30292 1 2 . 1 1 1 1 SER HA H 1 4.270 0.02 . 1 . . . . A 1 SER HA 0 30292 1 3 . 1 1 1 1 SER HB2 H 1 3.730 0.02 . 1 . . . . A 1 SER HB2 0 30292 1 4 . 1 1 1 1 SER HB3 H 1 3.660 0.02 . 1 . . . . A 1 SER HB3 0 30292 1 5 . 1 1 2 2 ASP H H 1 8.380 0.02 . 1 . . . . A 2 ASP H 0 30292 1 6 . 1 1 2 2 ASP HA H 1 4.660 0.02 . 1 . . . . A 2 ASP HA 0 30292 1 7 . 1 1 2 2 ASP HB2 H 1 2.750 0.02 . 1 . . . . A 2 ASP HB2 0 30292 1 8 . 1 1 2 2 ASP HB3 H 1 2.840 0.02 . 1 . . . . A 2 ASP HB3 0 30292 1 9 . 1 1 3 3 THR H H 1 7.930 0.02 . 1 . . . . A 3 THR H 0 30292 1 10 . 1 1 3 3 THR HA H 1 4.070 0.02 . 1 . . . . A 3 THR HA 0 30292 1 11 . 1 1 3 3 THR HB H 1 3.690 0.02 . 1 . . . . A 3 THR HB 0 30292 1 12 . 1 1 3 3 THR HG21 H 1 1.050 0.02 . 1 . . . . A 3 THR HG21 0 30292 1 13 . 1 1 3 3 THR HG22 H 1 1.050 0.02 . 1 . . . . A 3 THR HG22 0 30292 1 14 . 1 1 3 3 THR HG23 H 1 1.050 0.02 . 1 . . . . A 3 THR HG23 0 30292 1 15 . 1 1 4 4 ARG H H 1 8.150 0.02 . 1 . . . . A 4 ARG H 0 30292 1 16 . 1 1 4 4 ARG HA H 1 3.950 0.02 . 1 . . . . A 4 ARG HA 0 30292 1 17 . 1 1 4 4 ARG HB2 H 1 1.610 0.02 . 2 . . . . A 4 ARG HB2 0 30292 1 18 . 1 1 4 4 ARG HB3 H 1 1.610 0.02 . 2 . . . . A 4 ARG HB3 0 30292 1 19 . 1 1 4 4 ARG HG2 H 1 1.490 0.02 . 2 . . . . A 4 ARG HG2 0 30292 1 20 . 1 1 4 4 ARG HG3 H 1 1.490 0.02 . 2 . . . . A 4 ARG HG3 0 30292 1 21 . 1 1 4 4 ARG HD2 H 1 3.120 0.02 . 2 . . . . A 4 ARG HD2 0 30292 1 22 . 1 1 4 4 ARG HD3 H 1 3.120 0.02 . 2 . . . . A 4 ARG HD3 0 30292 1 23 . 1 1 4 4 ARG HH11 H 1 7.320 0.02 . 2 . . . . A 4 ARG HH11 0 30292 1 24 . 1 1 4 4 ARG HH12 H 1 7.320 0.02 . 2 . . . . A 4 ARG HH12 0 30292 1 25 . 1 1 5 5 TYR H H 1 7.620 0.02 . 1 . . . . A 5 TYR H 0 30292 1 26 . 1 1 5 5 TYR HA H 1 4.380 0.02 . 1 . . . . A 5 TYR HA 0 30292 1 27 . 1 1 5 5 TYR HB2 H 1 2.980 0.02 . 2 . . . . A 5 TYR HB2 0 30292 1 28 . 1 1 5 5 TYR HB3 H 1 2.800 0.02 . 2 . . . . A 5 TYR HB3 0 30292 1 29 . 1 1 5 5 TYR HD1 H 1 7.300 0.02 . 3 . . . . A 5 TYR HD1 0 30292 1 30 . 1 1 5 5 TYR HD2 H 1 7.300 0.02 . 3 . . . . A 5 TYR HD2 0 30292 1 31 . 1 1 5 5 TYR HE1 H 1 7.330 0.02 . 3 . . . . A 5 TYR HE1 0 30292 1 32 . 1 1 5 5 TYR HE2 H 1 7.330 0.02 . 3 . . . . A 5 TYR HE2 0 30292 1 33 . 1 1 6 6 ASN H H 1 7.790 0.02 . 1 . . . . A 6 ASN H 0 30292 1 34 . 1 1 6 6 ASN HA H 1 4.520 0.02 . 1 . . . . A 6 ASN HA 0 30292 1 35 . 1 1 6 6 ASN HB2 H 1 2.740 0.02 . 2 . . . . A 6 ASN HB2 0 30292 1 36 . 1 1 6 6 ASN HB3 H 1 2.740 0.02 . 2 . . . . A 6 ASN HB3 0 30292 1 37 . 1 1 6 6 ASN HD21 H 1 7.400 0.02 . 1 . . . . A 6 ASN HD21 0 30292 1 38 . 1 1 6 6 ASN HD22 H 1 6.980 0.02 . 1 . . . . A 6 ASN HD22 0 30292 1 39 . 1 1 7 7 LYS H H 1 8.150 0.02 . 1 . . . . A 7 LYS H 0 30292 1 40 . 1 1 7 7 LYS HA H 1 3.980 0.02 . 1 . . . . A 7 LYS HA 0 30292 1 41 . 1 1 7 7 LYS HB2 H 1 1.790 0.02 . 2 . . . . A 7 LYS HB2 0 30292 1 42 . 1 1 7 7 LYS HB3 H 1 1.790 0.02 . 2 . . . . A 7 LYS HB3 0 30292 1 43 . 1 1 7 7 LYS HG2 H 1 1.490 0.02 . 2 . . . . A 7 LYS HG2 0 30292 1 44 . 1 1 7 7 LYS HG3 H 1 1.490 0.02 . 2 . . . . A 7 LYS HG3 0 30292 1 45 . 1 1 7 7 LYS HD2 H 1 1.600 0.02 . 2 . . . . A 7 LYS HD2 0 30292 1 46 . 1 1 7 7 LYS HD3 H 1 1.600 0.02 . 2 . . . . A 7 LYS HD3 0 30292 1 47 . 1 1 7 7 LYS HE2 H 1 2.950 0.02 . 2 . . . . A 7 LYS HE2 0 30292 1 48 . 1 1 7 7 LYS HE3 H 1 2.950 0.02 . 2 . . . . A 7 LYS HE3 0 30292 1 49 . 1 1 8 8 ASP H H 1 8.030 0.02 . 1 . . . . A 8 ASP H 0 30292 1 50 . 1 1 8 8 ASP HA H 1 4.400 0.02 . 1 . . . . A 8 ASP HA 0 30292 1 51 . 1 1 8 8 ASP HB2 H 1 2.780 0.02 . 2 . . . . A 8 ASP HB2 0 30292 1 52 . 1 1 8 8 ASP HB3 H 1 2.780 0.02 . 2 . . . . A 8 ASP HB3 0 30292 1 53 . 1 1 9 9 PHE H H 1 7.920 0.02 . 1 . . . . A 9 PHE H 0 30292 1 54 . 1 1 9 9 PHE HA H 1 4.450 0.02 . 1 . . . . A 9 PHE HA 0 30292 1 55 . 1 1 9 9 PHE HB2 H 1 3.150 0.02 . 1 . . . . A 9 PHE HB2 0 30292 1 56 . 1 1 9 9 PHE HB3 H 1 3.000 0.02 . 1 . . . . A 9 PHE HB3 0 30292 1 57 . 1 1 9 9 PHE HD1 H 1 7.280 0.02 . 3 . . . . A 9 PHE HD1 0 30292 1 58 . 1 1 9 9 PHE HD2 H 1 7.280 0.02 . 3 . . . . A 9 PHE HD2 0 30292 1 59 . 1 1 9 9 PHE HE1 H 1 7.390 0.02 . 3 . . . . A 9 PHE HE1 0 30292 1 60 . 1 1 9 9 PHE HE2 H 1 7.390 0.02 . 3 . . . . A 9 PHE HE2 0 30292 1 61 . 1 1 10 10 ILE H H 1 7.820 0.02 . 1 . . . . A 10 ILE H 0 30292 1 62 . 1 1 10 10 ILE HA H 1 3.620 0.02 . 1 . . . . A 10 ILE HA 0 30292 1 63 . 1 1 10 10 ILE HB H 1 1.790 0.02 . 1 . . . . A 10 ILE HB 0 30292 1 64 . 1 1 10 10 ILE HG12 H 1 1.550 0.02 . 2 . . . . A 10 ILE HG12 0 30292 1 65 . 1 1 10 10 ILE HG13 H 1 1.550 0.02 . 2 . . . . A 10 ILE HG13 0 30292 1 66 . 1 1 10 10 ILE HG21 H 1 1.100 0.02 . 1 . . . . A 10 ILE HG21 0 30292 1 67 . 1 1 10 10 ILE HG22 H 1 1.100 0.02 . 1 . . . . A 10 ILE HG22 0 30292 1 68 . 1 1 10 10 ILE HG23 H 1 1.100 0.02 . 1 . . . . A 10 ILE HG23 0 30292 1 69 . 1 1 10 10 ILE HD11 H 1 0.800 0.02 . 1 . . . . A 10 ILE HD11 0 30292 1 70 . 1 1 10 10 ILE HD12 H 1 0.800 0.02 . 1 . . . . A 10 ILE HD12 0 30292 1 71 . 1 1 10 10 ILE HD13 H 1 0.800 0.02 . 1 . . . . A 10 ILE HD13 0 30292 1 72 . 1 1 11 11 ASN H H 1 8.150 0.02 . 1 . . . . A 11 ASN H 0 30292 1 73 . 1 1 11 11 ASN HA H 1 4.350 0.02 . 1 . . . . A 11 ASN HA 0 30292 1 74 . 1 1 11 11 ASN HB2 H 1 2.700 0.02 . . . . . . A 11 ASN HB2 0 30292 1 75 . 1 1 11 11 ASN HB3 H 1 2.700 0.02 . . . . . . A 11 ASN HB3 0 30292 1 76 . 1 1 11 11 ASN HD21 H 1 7.340 0.02 . . . . . . A 11 ASN HD21 0 30292 1 77 . 1 1 11 11 ASN HD22 H 1 7.340 0.02 . . . . . . A 11 ASN HD22 0 30292 1 78 . 1 1 12 12 ASN H H 1 7.880 0.02 . 1 . . . . A 12 ASN H 0 30292 1 79 . 1 1 12 12 ASN HA H 1 4.500 0.02 . 1 . . . . A 12 ASN HA 0 30292 1 80 . 1 1 12 12 ASN HB2 H 1 2.800 0.02 . 1 . . . . A 12 ASN HB2 0 30292 1 81 . 1 1 12 12 ASN HB3 H 1 2.700 0.02 . 1 . . . . A 12 ASN HB3 0 30292 1 82 . 1 1 12 12 ASN HD21 H 1 7.330 0.02 . 1 . . . . A 12 ASN HD21 0 30292 1 83 . 1 1 12 12 ASN HD22 H 1 6.850 0.02 . 1 . . . . A 12 ASN HD22 0 30292 1 84 . 1 1 13 13 LYS H H 1 8.150 0.02 . 1 . . . . A 13 LYS H 0 30292 1 85 . 1 1 13 13 LYS HA H 1 3.950 0.02 . 1 . . . . A 13 LYS HA 0 30292 1 86 . 1 1 13 13 LYS HB2 H 1 1.700 0.02 . 2 . . . . A 13 LYS HB2 0 30292 1 87 . 1 1 13 13 LYS HB3 H 1 1.700 0.02 . 2 . . . . A 13 LYS HB3 0 30292 1 88 . 1 1 13 13 LYS HG2 H 1 1.450 0.02 . 2 . . . . A 13 LYS HG2 0 30292 1 89 . 1 1 13 13 LYS HG3 H 1 1.450 0.02 . 2 . . . . A 13 LYS HG3 0 30292 1 90 . 1 1 13 13 LYS HD2 H 1 1.620 0.02 . 2 . . . . A 13 LYS HD2 0 30292 1 91 . 1 1 13 13 LYS HD3 H 1 1.620 0.02 . 2 . . . . A 13 LYS HD3 0 30292 1 92 . 1 1 13 13 LYS HE2 H 1 2.950 0.02 . 2 . . . . A 13 LYS HE2 0 30292 1 93 . 1 1 13 13 LYS HE3 H 1 2.950 0.02 . 2 . . . . A 13 LYS HE3 0 30292 1 94 . 1 1 14 14 LEU H H 1 8.110 0.02 . 1 . . . . A 14 LEU H 0 30292 1 95 . 1 1 14 14 LEU HA H 1 3.900 0.02 . 1 . . . . A 14 LEU HA 0 30292 1 96 . 1 1 14 14 LEU HB2 H 1 1.650 0.02 . 2 . . . . A 14 LEU HB2 0 30292 1 97 . 1 1 14 14 LEU HB3 H 1 1.650 0.02 . 2 . . . . A 14 LEU HB3 0 30292 1 98 . 1 1 14 14 LEU HG H 1 1.600 0.02 . 1 . . . . A 14 LEU HG 0 30292 1 99 . 1 1 14 14 LEU HD11 H 1 0.780 0.02 . 2 . . . . A 14 LEU HD11 0 30292 1 100 . 1 1 14 14 LEU HD12 H 1 0.780 0.02 . 2 . . . . A 14 LEU HD12 0 30292 1 101 . 1 1 14 14 LEU HD13 H 1 0.780 0.02 . 2 . . . . A 14 LEU HD13 0 30292 1 102 . 1 1 14 14 LEU HD21 H 1 0.780 0.02 . 2 . . . . A 14 LEU HD21 0 30292 1 103 . 1 1 14 14 LEU HD22 H 1 0.780 0.02 . 2 . . . . A 14 LEU HD22 0 30292 1 104 . 1 1 14 14 LEU HD23 H 1 0.780 0.02 . 2 . . . . A 14 LEU HD23 0 30292 1 105 . 1 1 15 15 LEU H H 1 8.250 0.02 . 1 . . . . A 15 LEU H 0 30292 1 106 . 1 1 15 15 LEU HA H 1 4.000 0.02 . 1 . . . . A 15 LEU HA 0 30292 1 107 . 1 1 15 15 LEU HB2 H 1 1.700 0.02 . 2 . . . . A 15 LEU HB2 0 30292 1 108 . 1 1 15 15 LEU HB3 H 1 1.700 0.02 . 2 . . . . A 15 LEU HB3 0 30292 1 109 . 1 1 15 15 LEU HG H 1 1.400 0.02 . 1 . . . . A 15 LEU HG 0 30292 1 110 . 1 1 15 15 LEU HD11 H 1 0.750 0.02 . 2 . . . . A 15 LEU HD11 0 30292 1 111 . 1 1 15 15 LEU HD12 H 1 0.750 0.02 . 2 . . . . A 15 LEU HD12 0 30292 1 112 . 1 1 15 15 LEU HD13 H 1 0.750 0.02 . 2 . . . . A 15 LEU HD13 0 30292 1 113 . 1 1 15 15 LEU HD21 H 1 0.750 0.02 . 2 . . . . A 15 LEU HD21 0 30292 1 114 . 1 1 15 15 LEU HD22 H 1 0.750 0.02 . 2 . . . . A 15 LEU HD22 0 30292 1 115 . 1 1 15 15 LEU HD23 H 1 0.750 0.02 . 2 . . . . A 15 LEU HD23 0 30292 1 116 . 1 1 16 16 ASN H H 1 7.890 0.02 . 1 . . . . A 16 ASN H 0 30292 1 117 . 1 1 16 16 ASN HA H 1 4.380 0.02 . 1 . . . . A 16 ASN HA 0 30292 1 118 . 1 1 16 16 ASN HB2 H 1 2.800 0.02 . 2 . . . . A 16 ASN HB2 0 30292 1 119 . 1 1 16 16 ASN HB3 H 1 2.800 0.02 . 2 . . . . A 16 ASN HB3 0 30292 1 120 . 1 1 16 16 ASN HD21 H 1 7.420 0.02 . 1 . . . . A 16 ASN HD21 0 30292 1 121 . 1 1 16 16 ASN HD22 H 1 7.330 0.02 . 1 . . . . A 16 ASN HD22 0 30292 1 122 . 1 1 17 17 GLU H H 1 8.170 0.02 . 1 . . . . A 17 GLU H 0 30292 1 123 . 1 1 17 17 GLU HA H 1 4.050 0.02 . 1 . . . . A 17 GLU HA 0 30292 1 124 . 1 1 17 17 GLU HB2 H 1 2.000 0.02 . 2 . . . . A 17 GLU HB2 0 30292 1 125 . 1 1 17 17 GLU HB3 H 1 2.000 0.02 . 2 . . . . A 17 GLU HB3 0 30292 1 126 . 1 1 17 17 GLU HG2 H 1 2.400 0.02 . 2 . . . . A 17 GLU HG2 0 30292 1 127 . 1 1 17 17 GLU HG3 H 1 2.400 0.02 . 2 . . . . A 17 GLU HG3 0 30292 1 128 . 1 1 18 18 HIS H H 1 8.150 0.02 . 1 . . . . A 18 HIS H 0 30292 1 129 . 1 1 18 18 HIS HA H 1 4.400 0.02 . 1 . . . . A 18 HIS HA 0 30292 1 130 . 1 1 18 18 HIS HB2 H 1 3.280 0.02 . 1 . . . . A 18 HIS HB2 0 30292 1 131 . 1 1 18 18 HIS HB3 H 1 3.150 0.02 . 1 . . . . A 18 HIS HB3 0 30292 1 132 . 1 1 18 18 HIS HD2 H 1 7.100 0.02 . 1 . . . . A 18 HIS HD2 0 30292 1 133 . 1 1 18 18 HIS HE1 H 1 8.000 0.02 . 1 . . . . A 18 HIS HE1 0 30292 1 134 . 1 1 19 19 ALA H H 1 8.850 0.02 . 1 . . . . A 19 ALA H 0 30292 1 135 . 1 1 19 19 ALA HA H 1 4.080 0.02 . 1 . . . . A 19 ALA HA 0 30292 1 136 . 1 1 19 19 ALA HB1 H 1 1.300 0.02 . 1 . . . . A 19 ALA HB1 0 30292 1 137 . 1 1 19 19 ALA HB2 H 1 1.300 0.02 . 1 . . . . A 19 ALA HB2 0 30292 1 138 . 1 1 19 19 ALA HB3 H 1 1.300 0.02 . 1 . . . . A 19 ALA HB3 0 30292 1 139 . 1 1 20 20 HIS H H 1 7.850 0.02 . 1 . . . . A 20 HIS H 0 30292 1 140 . 1 1 20 20 HIS HA H 1 4.490 0.02 . 1 . . . . A 20 HIS HA 0 30292 1 141 . 1 1 20 20 HIS HB2 H 1 3.070 0.02 . 1 . . . . A 20 HIS HB2 0 30292 1 142 . 1 1 20 20 HIS HB3 H 1 3.330 0.02 . 1 . . . . A 20 HIS HB3 0 30292 1 143 . 1 1 20 20 HIS HD2 H 1 7.000 0.02 . 1 . . . . A 20 HIS HD2 0 30292 1 144 . 1 1 20 20 HIS HE1 H 1 8.200 0.02 . 1 . . . . A 20 HIS HE1 0 30292 1 stop_ save_