################################### # 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 36148 _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 0.01 _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 TOCSY' 1 $sample_1 isotropic 36148 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36148 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36148 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 2 2 ALA HA H 1 4.5800 0.01 . 1 . . . . A 2 ALA HA . 36148 1 2 . 1 1 2 2 ALA HB1 H 1 1.6750 0.01 . 1 . . . . A 2 ALA HB1 . 36148 1 3 . 1 1 2 2 ALA HB2 H 1 1.6750 0.01 . 1 . . . . A 2 ALA HB2 . 36148 1 4 . 1 1 2 2 ALA HB3 H 1 1.6750 0.01 . 1 . . . . A 2 ALA HB3 . 36148 1 5 . 1 1 3 3 LEU H H 1 8.2810 0.01 . 1 . . . . A 3 LEU H . 36148 1 6 . 1 1 3 3 LEU HA H 1 4.4950 0.01 . 1 . . . . A 3 LEU HA . 36148 1 7 . 1 1 3 3 LEU HB2 H 1 1.9300 0.01 . 1 . . . . A 3 LEU HB2 . 36148 1 8 . 1 1 3 3 LEU HB3 H 1 1.8650 0.01 . 1 . . . . A 3 LEU HB3 . 36148 1 9 . 1 1 3 3 LEU HG H 1 1.8860 0.01 . 1 . . . . A 3 LEU HG . 36148 1 10 . 1 1 3 3 LEU HD11 H 1 1.1250 0.01 . 1 . . . . A 3 LEU HD11 . 36148 1 11 . 1 1 3 3 LEU HD12 H 1 1.1250 0.01 . 1 . . . . A 3 LEU HD12 . 36148 1 12 . 1 1 3 3 LEU HD13 H 1 1.1250 0.01 . 1 . . . . A 3 LEU HD13 . 36148 1 13 . 1 1 3 3 LEU HD21 H 1 1.1470 0.01 . 1 . . . . A 3 LEU HD21 . 36148 1 14 . 1 1 3 3 LEU HD22 H 1 1.1470 0.01 . 1 . . . . A 3 LEU HD22 . 36148 1 15 . 1 1 3 3 LEU HD23 H 1 1.1470 0.01 . 1 . . . . A 3 LEU HD23 . 36148 1 16 . 1 1 4 4 ARG H H 1 8.2270 0.01 . 1 . . . . A 4 ARG H . 36148 1 17 . 1 1 4 4 ARG HA H 1 4.2870 0.01 . 1 . . . . A 4 ARG HA . 36148 1 18 . 1 1 4 4 ARG HB2 H 1 2.1470 0.01 . 1 . . . . A 4 ARG HB2 . 36148 1 19 . 1 1 4 4 ARG HB3 H 1 2.1470 0.01 . 1 . . . . A 4 ARG HB3 . 36148 1 20 . 1 1 4 4 ARG HG2 H 1 1.9640 0.01 . 1 . . . . A 4 ARG HG2 . 36148 1 21 . 1 1 4 4 ARG HG3 H 1 1.8810 0.01 . 1 . . . . A 4 ARG HG3 . 36148 1 22 . 1 1 4 4 ARG HD2 H 1 3.4420 0.01 . 1 . . . . A 4 ARG HD2 . 36148 1 23 . 1 1 4 4 ARG HD3 H 1 3.4420 0.01 . 1 . . . . A 4 ARG HD3 . 36148 1 24 . 1 1 5 5 ARG H H 1 8.1470 0.01 . 1 . . . . A 5 ARG H . 36148 1 25 . 1 1 5 5 ARG HA H 1 4.2950 0.01 . 1 . . . . A 5 ARG HA . 36148 1 26 . 1 1 5 5 ARG HB2 H 1 2.1450 0.01 . 1 . . . . A 5 ARG HB2 . 36148 1 27 . 1 1 5 5 ARG HB3 H 1 2.1450 0.01 . 1 . . . . A 5 ARG HB3 . 36148 1 28 . 1 1 5 5 ARG HG2 H 1 2.0060 0.01 . 1 . . . . A 5 ARG HG2 . 36148 1 29 . 1 1 5 5 ARG HG3 H 1 1.8710 0.01 . 1 . . . . A 5 ARG HG3 . 36148 1 30 . 1 1 5 5 ARG HD2 H 1 3.4410 0.01 . 1 . . . . A 5 ARG HD2 . 36148 1 31 . 1 1 5 5 ARG HD3 H 1 3.4410 0.01 . 1 . . . . A 5 ARG HD3 . 36148 1 32 . 1 1 5 5 ARG HE H 1 7.5410 0.01 . 1 . . . . A 5 ARG HE . 36148 1 33 . 1 1 6 6 LEU H H 1 7.9900 0.01 . 1 . . . . A 6 LEU H . 36148 1 34 . 1 1 6 6 LEU HA H 1 4.3820 0.01 . 1 . . . . A 6 LEU HA . 36148 1 35 . 1 1 6 6 LEU HB2 H 1 2.0820 0.01 . 1 . . . . A 6 LEU HB2 . 36148 1 36 . 1 1 6 6 LEU HB3 H 1 1.8730 0.01 . 1 . . . . A 6 LEU HB3 . 36148 1 37 . 1 1 6 6 LEU HG H 1 1.8720 0.01 . 1 . . . . A 6 LEU HG . 36148 1 38 . 1 1 6 6 LEU HD11 H 1 1.1610 0.01 . 1 . . . . A 6 LEU HD11 . 36148 1 39 . 1 1 6 6 LEU HD12 H 1 1.1610 0.01 . 1 . . . . A 6 LEU HD12 . 36148 1 40 . 1 1 6 6 LEU HD13 H 1 1.1610 0.01 . 1 . . . . A 6 LEU HD13 . 36148 1 41 . 1 1 6 6 LEU HD21 H 1 1.1120 0.01 . 1 . . . . A 6 LEU HD21 . 36148 1 42 . 1 1 6 6 LEU HD22 H 1 1.1120 0.01 . 1 . . . . A 6 LEU HD22 . 36148 1 43 . 1 1 6 6 LEU HD23 H 1 1.1120 0.01 . 1 . . . . A 6 LEU HD23 . 36148 1 44 . 1 1 7 7 ALA H H 1 8.4100 0.01 . 1 . . . . A 7 ALA H . 36148 1 45 . 1 1 7 7 ALA HA H 1 4.2270 0.01 . 1 . . . . A 7 ALA HA . 36148 1 46 . 1 1 7 7 ALA HB1 H 1 1.6960 0.01 . 1 . . . . A 7 ALA HB1 . 36148 1 47 . 1 1 7 7 ALA HB2 H 1 1.6960 0.01 . 1 . . . . A 7 ALA HB2 . 36148 1 48 . 1 1 7 7 ALA HB3 H 1 1.6960 0.01 . 1 . . . . A 7 ALA HB3 . 36148 1 49 . 1 1 8 8 ARG H H 1 8.0230 0.01 . 1 . . . . A 8 ARG H . 36148 1 50 . 1 1 8 8 ARG HA H 1 4.2660 0.01 . 1 . . . . A 8 ARG HA . 36148 1 51 . 1 1 8 8 ARG HB2 H 1 2.1580 0.01 . 1 . . . . A 8 ARG HB2 . 36148 1 52 . 1 1 8 8 ARG HB3 H 1 2.1580 0.01 . 1 . . . . A 8 ARG HB3 . 36148 1 53 . 1 1 8 8 ARG HG2 H 1 2.0520 0.01 . 1 . . . . A 8 ARG HG2 . 36148 1 54 . 1 1 8 8 ARG HG3 H 1 2.0520 0.01 . 1 . . . . A 8 ARG HG3 . 36148 1 55 . 1 1 8 8 ARG HD2 H 1 3.4330 0.01 . 1 . . . . A 8 ARG HD2 . 36148 1 56 . 1 1 8 8 ARG HD3 H 1 3.4330 0.01 . 1 . . . . A 8 ARG HD3 . 36148 1 57 . 1 1 9 9 LYS H H 1 8.0210 0.01 . 1 . . . . A 9 LYS H . 36148 1 58 . 1 1 9 9 LYS HA H 1 4.3430 0.01 . 1 . . . . A 9 LYS HA . 36148 1 59 . 1 1 9 9 LYS HB2 H 1 2.6290 0.01 . 1 . . . . A 9 LYS HB2 . 36148 1 60 . 1 1 9 9 LYS HB3 H 1 2.6290 0.01 . 1 . . . . A 9 LYS HB3 . 36148 1 61 . 1 1 9 9 LYS HG2 H 1 1.8670 0.01 . 1 . . . . A 9 LYS HG2 . 36148 1 62 . 1 1 9 9 LYS HG3 H 1 1.6880 0.01 . 1 . . . . A 9 LYS HG3 . 36148 1 63 . 1 1 9 9 LYS HD2 H 1 1.9250 0.01 . 1 . . . . A 9 LYS HD2 . 36148 1 64 . 1 1 9 9 LYS HD3 H 1 1.9250 0.01 . 1 . . . . A 9 LYS HD3 . 36148 1 65 . 1 1 9 9 LYS HE2 H 1 3.1880 0.01 . 1 . . . . A 9 LYS HE2 . 36148 1 66 . 1 1 9 9 LYS HE3 H 1 3.1820 0.01 . 1 . . . . A 9 LYS HE3 . 36148 1 67 . 1 1 10 10 ILE H H 1 8.5940 0.01 . 1 . . . . A 10 ILE H . 36148 1 68 . 1 1 10 10 ILE HA H 1 3.9710 0.01 . 1 . . . . A 10 ILE HA . 36148 1 69 . 1 1 10 10 ILE HB H 1 2.1260 0.01 . 1 . . . . A 10 ILE HB . 36148 1 70 . 1 1 10 10 ILE HG12 H 1 1.3370 0.01 . 1 . . . . A 10 ILE HG12 . 36148 1 71 . 1 1 10 10 ILE HG13 H 1 1.9410 0.01 . 1 . . . . A 10 ILE HG13 . 36148 1 72 . 1 1 10 10 ILE HG21 H 1 1.1110 0.01 . 1 . . . . A 10 ILE HG21 . 36148 1 73 . 1 1 10 10 ILE HG22 H 1 1.1110 0.01 . 1 . . . . A 10 ILE HG22 . 36148 1 74 . 1 1 10 10 ILE HG23 H 1 1.1110 0.01 . 1 . . . . A 10 ILE HG23 . 36148 1 75 . 1 1 10 10 ILE HD11 H 1 1.0220 0.01 . 1 . . . . A 10 ILE HD11 . 36148 1 76 . 1 1 10 10 ILE HD12 H 1 1.0220 0.01 . 1 . . . . A 10 ILE HD12 . 36148 1 77 . 1 1 10 10 ILE HD13 H 1 1.0220 0.01 . 1 . . . . A 10 ILE HD13 . 36148 1 78 . 1 1 11 11 ALA H H 1 8.4830 0.01 . 1 . . . . A 11 ALA H . 36148 1 79 . 1 1 11 11 ALA HA H 1 4.2320 0.01 . 1 . . . . A 11 ALA HA . 36148 1 80 . 1 1 11 11 ALA HB1 H 1 1.6880 0.01 . 1 . . . . A 11 ALA HB1 . 36148 1 81 . 1 1 11 11 ALA HB2 H 1 1.6880 0.01 . 1 . . . . A 11 ALA HB2 . 36148 1 82 . 1 1 11 11 ALA HB3 H 1 1.6880 0.01 . 1 . . . . A 11 ALA HB3 . 36148 1 83 . 1 1 12 12 HIS H H 1 8.1790 0.01 . 1 . . . . A 12 HIS H . 36148 1 84 . 1 1 12 12 HIS HA H 1 4.5020 0.01 . 1 . . . . A 12 HIS HA . 36148 1 85 . 1 1 12 12 HIS HB2 H 1 3.5310 0.01 . 1 . . . . A 12 HIS HB2 . 36148 1 86 . 1 1 12 12 HIS HB3 H 1 3.5310 0.01 . 1 . . . . A 12 HIS HB3 . 36148 1 87 . 1 1 13 13 ALA H H 1 8.3040 0.01 . 1 . . . . A 13 ALA H . 36148 1 88 . 1 1 13 13 ALA HA H 1 4.3540 0.01 . 1 . . . . A 13 ALA HA . 36148 1 89 . 1 1 13 13 ALA HB1 H 1 1.8390 0.01 . 1 . . . . A 13 ALA HB1 . 36148 1 90 . 1 1 13 13 ALA HB2 H 1 1.8390 0.01 . 1 . . . . A 13 ALA HB2 . 36148 1 91 . 1 1 13 13 ALA HB3 H 1 1.8390 0.01 . 1 . . . . A 13 ALA HB3 . 36148 1 92 . 1 1 14 14 VAL H H 1 8.6780 0.01 . 1 . . . . A 14 VAL H . 36148 1 93 . 1 1 14 14 VAL HA H 1 3.9780 0.01 . 1 . . . . A 14 VAL HA . 36148 1 94 . 1 1 14 14 VAL HB H 1 2.3810 0.01 . 1 . . . . A 14 VAL HB . 36148 1 95 . 1 1 14 14 VAL HG11 H 1 1.2580 0.01 . 1 . . . . A 14 VAL HG11 . 36148 1 96 . 1 1 14 14 VAL HG12 H 1 1.2580 0.01 . 1 . . . . A 14 VAL HG12 . 36148 1 97 . 1 1 14 14 VAL HG13 H 1 1.2580 0.01 . 1 . . . . A 14 VAL HG13 . 36148 1 98 . 1 1 14 14 VAL HG21 H 1 1.1450 0.01 . 1 . . . . A 14 VAL HG21 . 36148 1 99 . 1 1 14 14 VAL HG22 H 1 1.1450 0.01 . 1 . . . . A 14 VAL HG22 . 36148 1 100 . 1 1 14 14 VAL HG23 H 1 1.1450 0.01 . 1 . . . . A 14 VAL HG23 . 36148 1 101 . 1 1 15 15 LYS H H 1 8.0590 0.01 . 1 . . . . A 15 LYS H . 36148 1 102 . 1 1 15 15 LYS HA H 1 4.2900 0.01 . 1 . . . . A 15 LYS HA . 36148 1 103 . 1 1 15 15 LYS HB2 H 1 2.0850 0.01 . 1 . . . . A 15 LYS HB2 . 36148 1 104 . 1 1 15 15 LYS HB3 H 1 2.0850 0.01 . 1 . . . . A 15 LYS HB3 . 36148 1 105 . 1 1 15 15 LYS HG2 H 1 1.7350 0.01 . 1 . . . . A 15 LYS HG2 . 36148 1 106 . 1 1 15 15 LYS HG3 H 1 1.6500 0.01 . 1 . . . . A 15 LYS HG3 . 36148 1 107 . 1 1 15 15 LYS HD2 H 1 1.8850 0.01 . 1 . . . . A 15 LYS HD2 . 36148 1 108 . 1 1 15 15 LYS HD3 H 1 1.8850 0.01 . 1 . . . . A 15 LYS HD3 . 36148 1 109 . 1 1 15 15 LYS HE2 H 1 3.1720 0.01 . 1 . . . . A 15 LYS HE2 . 36148 1 110 . 1 1 15 15 LYS HE3 H 1 3.1720 0.01 . 1 . . . . A 15 LYS HE3 . 36148 1 111 . 1 1 16 16 LYS H H 1 8.0990 0.01 . 1 . . . . A 16 LYS H . 36148 1 112 . 1 1 16 16 LYS HA H 1 4.2270 0.01 . 1 . . . . A 16 LYS HA . 36148 1 113 . 1 1 16 16 LYS HB2 H 1 1.7580 0.01 . 1 . . . . A 16 LYS HB2 . 36148 1 114 . 1 1 16 16 LYS HB3 H 1 1.7570 0.01 . 1 . . . . A 16 LYS HB3 . 36148 1 115 . 1 1 16 16 LYS HG2 H 1 1.3350 0.01 . 1 . . . . A 16 LYS HG2 . 36148 1 116 . 1 1 16 16 LYS HG3 H 1 1.1230 0.01 . 1 . . . . A 16 LYS HG3 . 36148 1 117 . 1 1 16 16 LYS HD2 H 1 1.7110 0.01 . 1 . . . . A 16 LYS HD2 . 36148 1 118 . 1 1 16 16 LYS HD3 H 1 1.7110 0.01 . 1 . . . . A 16 LYS HD3 . 36148 1 119 . 1 1 16 16 LYS HE2 H 1 3.0860 0.01 . 1 . . . . A 16 LYS HE2 . 36148 1 120 . 1 1 16 16 LYS HE3 H 1 3.0860 0.01 . 1 . . . . A 16 LYS HE3 . 36148 1 121 . 1 1 17 17 TYR H H 1 8.3530 0.01 . 1 . . . . A 17 TYR H . 36148 1 122 . 1 1 17 17 TYR HA H 1 4.8040 0.01 . 1 . . . . A 17 TYR HA . 36148 1 123 . 1 1 17 17 TYR HB2 H 1 3.4200 0.01 . 1 . . . . A 17 TYR HB2 . 36148 1 124 . 1 1 17 17 TYR HB3 H 1 3.1260 0.01 . 1 . . . . A 17 TYR HB3 . 36148 1 125 . 1 1 17 17 TYR HD1 H 1 7.4050 0.01 . 1 . . . . A 17 TYR HD1 . 36148 1 126 . 1 1 17 17 TYR HD2 H 1 7.4050 0.01 . 1 . . . . A 17 TYR HD2 . 36148 1 127 . 1 1 17 17 TYR HE1 H 1 7.0220 0.01 . 1 . . . . A 17 TYR HE1 . 36148 1 128 . 1 1 17 17 TYR HE2 H 1 7.0220 0.01 . 1 . . . . A 17 TYR HE2 . 36148 1 129 . 1 1 18 18 GLY H H 1 8.2740 0.01 . 1 . . . . A 18 GLY H . 36148 1 130 . 1 1 18 18 GLY HA2 H 1 4.1310 0.01 . 1 . . . . A 18 GLY HA2 . 36148 1 131 . 1 1 18 18 GLY HA3 H 1 4.1310 0.01 . 1 . . . . A 18 GLY HA3 . 36148 1 stop_ save_