################################### # 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 36146 _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 36146 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36146 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 36146 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 3 3 CYS H H 1 8.1970 0.01 . 1 . . . . A 3 CYS H . 36146 1 2 . 1 1 3 3 CYS HA H 1 4.6340 0.01 . 1 . . . . A 3 CYS HA . 36146 1 3 . 1 1 3 3 CYS HB2 H 1 3.1760 0.01 . 2 . . . . A 3 CYS HB2 . 36146 1 4 . 1 1 3 3 CYS HB3 H 1 2.5930 0.01 . 2 . . . . A 3 CYS HB3 . 36146 1 5 . 1 1 4 4 ALA H H 1 7.5860 0.01 . 1 . . . . A 4 ALA H . 36146 1 6 . 1 1 4 4 ALA HA H 1 4.1500 0.01 . 1 . . . . A 4 ALA HA . 36146 1 7 . 1 1 4 4 ALA HB1 H 1 1.4200 0.01 . 1 . . . . A 4 ALA HB1 . 36146 1 8 . 1 1 4 4 ALA HB2 H 1 1.4200 0.01 . 1 . . . . A 4 ALA HB2 . 36146 1 9 . 1 1 4 4 ALA HB3 H 1 1.4200 0.01 . 1 . . . . A 4 ALA HB3 . 36146 1 10 . 1 1 5 5 SER H H 1 7.9020 0.01 . 1 . . . . A 5 SER H . 36146 1 11 . 1 1 5 5 SER HA H 1 4.4890 0.01 . 1 . . . . A 5 SER HA . 36146 1 12 . 1 1 5 5 SER HB2 H 1 4.1020 0.01 . 2 . . . . A 5 SER HB2 . 36146 1 13 . 1 1 5 5 SER HB3 H 1 3.9390 0.01 . 2 . . . . A 5 SER HB3 . 36146 1 14 . 1 1 6 6 LEU H H 1 8.4780 0.01 . 1 . . . . A 6 LEU H . 36146 1 15 . 1 1 6 6 LEU HA H 1 4.0560 0.01 . 1 . . . . A 6 LEU HA . 36146 1 16 . 1 1 6 6 LEU HB2 H 1 1.6810 0.01 . 2 . . . . A 6 LEU HB2 . 36146 1 17 . 1 1 6 6 LEU HB3 H 1 1.5870 0.01 . 2 . . . . A 6 LEU HB3 . 36146 1 18 . 1 1 6 6 LEU HG H 1 1.5900 0.01 . 1 . . . . A 6 LEU HG . 36146 1 19 . 1 1 6 6 LEU HD11 H 1 0.8630 0.01 . 2 . . . . A 6 LEU HD11 . 36146 1 20 . 1 1 6 6 LEU HD12 H 1 0.8630 0.01 . 2 . . . . A 6 LEU HD12 . 36146 1 21 . 1 1 6 6 LEU HD13 H 1 0.8630 0.01 . 2 . . . . A 6 LEU HD13 . 36146 1 22 . 1 1 6 6 LEU HD21 H 1 0.9150 0.01 . 2 . . . . A 6 LEU HD21 . 36146 1 23 . 1 1 6 6 LEU HD22 H 1 0.9150 0.01 . 2 . . . . A 6 LEU HD22 . 36146 1 24 . 1 1 6 6 LEU HD23 H 1 0.9150 0.01 . 2 . . . . A 6 LEU HD23 . 36146 1 25 . 1 1 7 7 ARG H H 1 8.3480 0.01 . 1 . . . . A 7 ARG H . 36146 1 26 . 1 1 7 7 ARG HA H 1 4.1500 0.01 . 1 . . . . A 7 ARG HA . 36146 1 27 . 1 1 7 7 ARG HB2 H 1 1.8200 0.01 . 2 . . . . A 7 ARG HB2 . 36146 1 28 . 1 1 7 7 ARG HB3 H 1 1.8200 0.01 . 2 . . . . A 7 ARG HB3 . 36146 1 29 . 1 1 7 7 ARG HG2 H 1 1.6430 0.01 . 2 . . . . A 7 ARG HG2 . 36146 1 30 . 1 1 7 7 ARG HG3 H 1 1.5640 0.01 . 2 . . . . A 7 ARG HG3 . 36146 1 31 . 1 1 7 7 ARG HD2 H 1 3.1780 0.01 . 2 . . . . A 7 ARG HD2 . 36146 1 32 . 1 1 7 7 ARG HD3 H 1 3.1780 0.01 . 2 . . . . A 7 ARG HD3 . 36146 1 33 . 1 1 7 7 ARG HE H 1 7.2860 0.01 . 1 . . . . A 7 ARG HE . 36146 1 34 . 1 1 8 8 ALA H H 1 8.0030 0.01 . 1 . . . . A 8 ALA H . 36146 1 35 . 1 1 8 8 ALA HA H 1 4.1050 0.01 . 1 . . . . A 8 ALA HA . 36146 1 36 . 1 1 8 8 ALA HB1 H 1 1.5300 0.01 . 1 . . . . A 8 ALA HB1 . 36146 1 37 . 1 1 8 8 ALA HB2 H 1 1.5300 0.01 . 1 . . . . A 8 ALA HB2 . 36146 1 38 . 1 1 8 8 ALA HB3 H 1 1.5300 0.01 . 1 . . . . A 8 ALA HB3 . 36146 1 39 . 1 1 9 9 ARG H H 1 7.9910 0.01 . 1 . . . . A 9 ARG H . 36146 1 40 . 1 1 9 9 ARG HA H 1 3.8940 0.01 . 1 . . . . A 9 ARG HA . 36146 1 41 . 1 1 9 9 ARG HB2 H 1 1.8250 0.01 . 2 . . . . A 9 ARG HB2 . 36146 1 42 . 1 1 9 9 ARG HB3 H 1 1.8240 0.01 . 2 . . . . A 9 ARG HB3 . 36146 1 43 . 1 1 9 9 ARG HG2 H 1 1.7180 0.01 . 2 . . . . A 9 ARG HG2 . 36146 1 44 . 1 1 9 9 ARG HG3 H 1 1.5840 0.01 . 2 . . . . A 9 ARG HG3 . 36146 1 45 . 1 1 9 9 ARG HD2 H 1 3.1160 0.01 . 2 . . . . A 9 ARG HD2 . 36146 1 46 . 1 1 9 9 ARG HD3 H 1 3.1160 0.01 . 2 . . . . A 9 ARG HD3 . 36146 1 47 . 1 1 9 9 ARG HE H 1 7.0830 0.01 . 1 . . . . A 9 ARG HE . 36146 1 48 . 1 1 10 10 HIS H H 1 7.9010 0.01 . 1 . . . . A 10 HIS H . 36146 1 49 . 1 1 10 10 HIS HA H 1 4.6950 0.01 . 1 . . . . A 10 HIS HA . 36146 1 50 . 1 1 10 10 HIS HB2 H 1 3.2880 0.01 . 2 . . . . A 10 HIS HB2 . 36146 1 51 . 1 1 10 10 HIS HB3 H 1 3.1780 0.01 . 2 . . . . A 10 HIS HB3 . 36146 1 52 . 1 1 11 11 THR H H 1 7.8260 0.01 . 1 . . . . A 11 THR H . 36146 1 53 . 1 1 11 11 THR HA H 1 4.4410 0.01 . 1 . . . . A 11 THR HA . 36146 1 54 . 1 1 11 11 THR HB H 1 4.1800 0.01 . 1 . . . . A 11 THR HB . 36146 1 55 . 1 1 11 11 THR HG21 H 1 1.1720 0.01 . 1 . . . . A 11 THR HG21 . 36146 1 56 . 1 1 11 11 THR HG22 H 1 1.1720 0.01 . 1 . . . . A 11 THR HG22 . 36146 1 57 . 1 1 11 11 THR HG23 H 1 1.1720 0.01 . 1 . . . . A 11 THR HG23 . 36146 1 58 . 1 1 12 12 ILE H H 1 8.2300 0.01 . 1 . . . . A 12 ILE H . 36146 1 59 . 1 1 12 12 ILE HA H 1 4.5950 0.01 . 1 . . . . A 12 ILE HA . 36146 1 60 . 1 1 12 12 ILE HB H 1 1.9440 0.01 . 1 . . . . A 12 ILE HB . 36146 1 61 . 1 1 12 12 ILE HG12 H 1 1.6120 0.01 . 2 . . . . A 12 ILE HG12 . 36146 1 62 . 1 1 12 12 ILE HG13 H 1 1.1760 0.01 . 2 . . . . A 12 ILE HG13 . 36146 1 63 . 1 1 12 12 ILE HG21 H 1 0.9420 0.01 . 1 . . . . A 12 ILE HG21 . 36146 1 64 . 1 1 12 12 ILE HG22 H 1 0.9420 0.01 . 1 . . . . A 12 ILE HG22 . 36146 1 65 . 1 1 12 12 ILE HG23 H 1 0.9420 0.01 . 1 . . . . A 12 ILE HG23 . 36146 1 66 . 1 1 12 12 ILE HD11 H 1 0.8520 0.01 . 1 . . . . A 12 ILE HD11 . 36146 1 67 . 1 1 12 12 ILE HD12 H 1 0.8520 0.01 . 1 . . . . A 12 ILE HD12 . 36146 1 68 . 1 1 12 12 ILE HD13 H 1 0.8520 0.01 . 1 . . . . A 12 ILE HD13 . 36146 1 69 . 1 1 13 13 PRO HA H 1 4.1200 0.01 . 1 . . . . A 13 PRO HA . 36146 1 70 . 1 1 13 13 PRO HB2 H 1 2.3690 0.01 . 2 . . . . A 13 PRO HB2 . 36146 1 71 . 1 1 13 13 PRO HB3 H 1 2.0000 0.01 . 2 . . . . A 13 PRO HB3 . 36146 1 72 . 1 1 13 13 PRO HG2 H 1 2.1800 0.01 . 2 . . . . A 13 PRO HG2 . 36146 1 73 . 1 1 13 13 PRO HG3 H 1 2.0000 0.01 . 2 . . . . A 13 PRO HG3 . 36146 1 74 . 1 1 13 13 PRO HD2 H 1 3.8700 0.01 . 2 . . . . A 13 PRO HD2 . 36146 1 75 . 1 1 13 13 PRO HD3 H 1 3.8700 0.01 . 2 . . . . A 13 PRO HD3 . 36146 1 76 . 1 1 14 14 GLN H H 1 8.7350 0.01 . 1 . . . . A 14 GLN H . 36146 1 77 . 1 1 14 14 GLN HA H 1 4.2140 0.01 . 1 . . . . A 14 GLN HA . 36146 1 78 . 1 1 14 14 GLN HB2 H 1 2.0730 0.01 . 2 . . . . A 14 GLN HB2 . 36146 1 79 . 1 1 14 14 GLN HB3 H 1 2.0730 0.01 . 2 . . . . A 14 GLN HB3 . 36146 1 80 . 1 1 14 14 GLN HG2 H 1 2.4250 0.01 . 2 . . . . A 14 GLN HG2 . 36146 1 81 . 1 1 14 14 GLN HG3 H 1 2.3740 0.01 . 2 . . . . A 14 GLN HG3 . 36146 1 82 . 1 1 14 14 GLN HE21 H 1 6.8950 0.01 . 2 . . . . A 14 GLN HE21 . 36146 1 83 . 1 1 14 14 GLN HE22 H 1 7.5540 0.01 . 2 . . . . A 14 GLN HE22 . 36146 1 84 . 1 1 15 15 CYS H H 1 8.0740 0.01 . 1 . . . . A 15 CYS H . 36146 1 85 . 1 1 15 15 CYS HA H 1 4.8850 0.01 . 1 . . . . A 15 CYS HA . 36146 1 86 . 1 1 15 15 CYS HB2 H 1 3.1640 0.01 . 2 . . . . A 15 CYS HB2 . 36146 1 87 . 1 1 15 15 CYS HB3 H 1 3.0240 0.01 . 2 . . . . A 15 CYS HB3 . 36146 1 88 . 1 1 16 16 ARG H H 1 7.7250 0.01 . 1 . . . . A 16 ARG H . 36146 1 89 . 1 1 16 16 ARG HA H 1 4.2800 0.01 . 1 . . . . A 16 ARG HA . 36146 1 90 . 1 1 16 16 ARG HB2 H 1 1.8500 0.01 . 2 . . . . A 16 ARG HB2 . 36146 1 91 . 1 1 16 16 ARG HB3 H 1 1.8100 0.01 . 2 . . . . A 16 ARG HB3 . 36146 1 92 . 1 1 16 16 ARG HG2 H 1 1.6570 0.01 . 2 . . . . A 16 ARG HG2 . 36146 1 93 . 1 1 16 16 ARG HG3 H 1 1.6380 0.01 . 2 . . . . A 16 ARG HG3 . 36146 1 94 . 1 1 16 16 ARG HD2 H 1 3.1400 0.01 . 2 . . . . A 16 ARG HD2 . 36146 1 95 . 1 1 16 16 ARG HD3 H 1 3.1400 0.01 . 2 . . . . A 16 ARG HD3 . 36146 1 96 . 1 1 16 16 ARG HE H 1 7.1630 0.01 . 1 . . . . A 16 ARG HE . 36146 1 97 . 1 1 17 17 LYS H H 1 8.0980 0.01 . 1 . . . . A 17 LYS H . 36146 1 98 . 1 1 17 17 LYS HA H 1 4.2230 0.01 . 1 . . . . A 17 LYS HA . 36146 1 99 . 1 1 17 17 LYS HB2 H 1 1.6930 0.01 . 2 . . . . A 17 LYS HB2 . 36146 1 100 . 1 1 17 17 LYS HB3 H 1 1.7000 0.01 . 2 . . . . A 17 LYS HB3 . 36146 1 101 . 1 1 17 17 LYS HG2 H 1 1.2000 0.01 . 2 . . . . A 17 LYS HG2 . 36146 1 102 . 1 1 17 17 LYS HG3 H 1 1.2020 0.01 . 2 . . . . A 17 LYS HG3 . 36146 1 103 . 1 1 17 17 LYS HD2 H 1 1.5830 0.01 . 2 . . . . A 17 LYS HD2 . 36146 1 104 . 1 1 17 17 LYS HD3 H 1 1.5830 0.01 . 2 . . . . A 17 LYS HD3 . 36146 1 105 . 1 1 17 17 LYS HE2 H 1 2.9000 0.01 . 2 . . . . A 17 LYS HE2 . 36146 1 106 . 1 1 17 17 LYS HE3 H 1 2.9000 0.01 . 2 . . . . A 17 LYS HE3 . 36146 1 107 . 1 1 17 17 LYS HZ1 H 1 7.2540 0.01 . 1 . . . . A 17 LYS HZ1 . 36146 1 108 . 1 1 17 17 LYS HZ2 H 1 7.2540 0.01 . 1 . . . . A 17 LYS HZ2 . 36146 1 109 . 1 1 17 17 LYS HZ3 H 1 7.2540 0.01 . 1 . . . . A 17 LYS HZ3 . 36146 1 110 . 1 1 18 18 PHE H H 1 7.9660 0.01 . 1 . . . . A 18 PHE H . 36146 1 111 . 1 1 18 18 PHE HA H 1 4.5530 0.01 . 1 . . . . A 18 PHE HA . 36146 1 112 . 1 1 18 18 PHE HB2 H 1 3.1620 0.01 . 2 . . . . A 18 PHE HB2 . 36146 1 113 . 1 1 18 18 PHE HB3 H 1 3.0340 0.01 . 2 . . . . A 18 PHE HB3 . 36146 1 114 . 1 1 18 18 PHE HD1 H 1 7.2550 0.01 . 3 . . . . A 18 PHE HD1 . 36146 1 115 . 1 1 18 18 PHE HD2 H 1 7.2550 0.01 . 3 . . . . A 18 PHE HD2 . 36146 1 116 . 1 1 18 18 PHE HE1 H 1 7.2550 0.01 . 3 . . . . A 18 PHE HE1 . 36146 1 117 . 1 1 18 18 PHE HE2 H 1 7.2550 0.01 . 3 . . . . A 18 PHE HE2 . 36146 1 118 . 1 1 18 18 PHE HZ H 1 7.3420 0.01 . 1 . . . . A 18 PHE HZ . 36146 1 119 . 1 1 19 19 GLY H H 1 8.2510 0.01 . 1 . . . . A 19 GLY H . 36146 1 120 . 1 1 19 19 GLY HA2 H 1 3.8830 0.01 . 2 . . . . A 19 GLY HA2 . 36146 1 121 . 1 1 19 19 GLY HA3 H 1 3.8830 0.01 . 2 . . . . A 19 GLY HA3 . 36146 1 122 . 1 1 20 20 ARG H H 1 8.1630 0.01 . 1 . . . . A 20 ARG H . 36146 1 123 . 1 1 20 20 ARG HA H 1 4.3060 0.01 . 1 . . . . A 20 ARG HA . 36146 1 124 . 1 1 20 20 ARG HB2 H 1 1.8510 0.01 . 2 . . . . A 20 ARG HB2 . 36146 1 125 . 1 1 20 20 ARG HB3 H 1 1.7670 0.01 . 2 . . . . A 20 ARG HB3 . 36146 1 126 . 1 1 20 20 ARG HG2 H 1 1.6180 0.01 . 2 . . . . A 20 ARG HG2 . 36146 1 127 . 1 1 20 20 ARG HG3 H 1 1.6180 0.01 . 2 . . . . A 20 ARG HG3 . 36146 1 128 . 1 1 20 20 ARG HD2 H 1 3.1740 0.01 . 2 . . . . A 20 ARG HD2 . 36146 1 129 . 1 1 20 20 ARG HD3 H 1 3.1740 0.01 . 2 . . . . A 20 ARG HD3 . 36146 1 130 . 1 1 21 21 ARG H H 1 8.3920 0.01 . 1 . . . . A 21 ARG H . 36146 1 131 . 1 1 21 21 ARG HA H 1 4.2780 0.01 . 1 . . . . A 21 ARG HA . 36146 1 132 . 1 1 21 21 ARG HB2 H 1 1.8540 0.01 . 2 . . . . A 21 ARG HB2 . 36146 1 133 . 1 1 21 21 ARG HB3 H 1 1.7720 0.01 . 2 . . . . A 21 ARG HB3 . 36146 1 134 . 1 1 21 21 ARG HG2 H 1 1.6600 0.01 . 2 . . . . A 21 ARG HG2 . 36146 1 135 . 1 1 21 21 ARG HG3 H 1 1.6120 0.01 . 2 . . . . A 21 ARG HG3 . 36146 1 136 . 1 1 21 21 ARG HD2 H 1 3.1700 0.01 . 2 . . . . A 21 ARG HD2 . 36146 1 137 . 1 1 21 21 ARG HD3 H 1 3.1700 0.01 . 2 . . . . A 21 ARG HD3 . 36146 1 138 . 1 1 21 21 ARG HE H 1 7.2540 0.01 . 1 . . . . A 21 ARG HE . 36146 1 stop_ save_