################################### # 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 36147 _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 36147 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36147 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36147 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 LEU H H 1 8.3270 0.01 . 1 . . . . A 3 LEU H . 36147 1 2 . 1 1 3 3 LEU HA H 1 4.5290 0.01 . 1 . . . . A 3 LEU HA . 36147 1 3 . 1 1 3 3 LEU HB2 H 1 1.8550 0.01 . 1 . . . . A 3 LEU HB2 . 36147 1 4 . 1 1 3 3 LEU HB3 H 1 1.8550 0.01 . 1 . . . . A 3 LEU HB3 . 36147 1 5 . 1 1 3 3 LEU HD11 H 1 1.1330 0.01 . 1 . . . . A 3 LEU HD11 . 36147 1 6 . 1 1 3 3 LEU HD12 H 1 1.1330 0.01 . 1 . . . . A 3 LEU HD12 . 36147 1 7 . 1 1 3 3 LEU HD13 H 1 1.1330 0.01 . 1 . . . . A 3 LEU HD13 . 36147 1 8 . 1 1 3 3 LEU HD21 H 1 1.0850 0.01 . 1 . . . . A 3 LEU HD21 . 36147 1 9 . 1 1 3 3 LEU HD22 H 1 1.0850 0.01 . 1 . . . . A 3 LEU HD22 . 36147 1 10 . 1 1 3 3 LEU HD23 H 1 1.0850 0.01 . 1 . . . . A 3 LEU HD23 . 36147 1 11 . 1 1 4 4 ARG H H 1 8.4780 0.01 . 1 . . . . A 4 ARG H . 36147 1 12 . 1 1 4 4 ARG HA H 1 4.3890 0.01 . 1 . . . . A 4 ARG HA . 36147 1 13 . 1 1 4 4 ARG HB2 H 1 2.1120 0.01 . 1 . . . . A 4 ARG HB2 . 36147 1 14 . 1 1 4 4 ARG HB3 H 1 2.1120 0.01 . 1 . . . . A 4 ARG HB3 . 36147 1 15 . 1 1 4 4 ARG HG2 H 1 1.9600 0.01 . 1 . . . . A 4 ARG HG2 . 36147 1 16 . 1 1 4 4 ARG HG3 H 1 1.8500 0.01 . 1 . . . . A 4 ARG HG3 . 36147 1 17 . 1 1 4 4 ARG HD2 H 1 3.4140 0.01 . 1 . . . . A 4 ARG HD2 . 36147 1 18 . 1 1 4 4 ARG HD3 H 1 3.4140 0.01 . 1 . . . . A 4 ARG HD3 . 36147 1 19 . 1 1 5 5 ARG H H 1 8.3600 0.01 . 1 . . . . A 5 ARG H . 36147 1 20 . 1 1 5 5 ARG HA H 1 4.3820 0.01 . 1 . . . . A 5 ARG HA . 36147 1 21 . 1 1 5 5 ARG HB2 H 1 2.0780 0.01 . 1 . . . . A 5 ARG HB2 . 36147 1 22 . 1 1 5 5 ARG HB3 H 1 2.0780 0.01 . 1 . . . . A 5 ARG HB3 . 36147 1 23 . 1 1 5 5 ARG HG2 H 1 1.9270 0.01 . 1 . . . . A 5 ARG HG2 . 36147 1 24 . 1 1 5 5 ARG HG3 H 1 1.8460 0.01 . 1 . . . . A 5 ARG HG3 . 36147 1 25 . 1 1 5 5 ARG HD2 H 1 3.4150 0.01 . 1 . . . . A 5 ARG HD2 . 36147 1 26 . 1 1 5 5 ARG HD3 H 1 3.4150 0.01 . 1 . . . . A 5 ARG HD3 . 36147 1 27 . 1 1 6 6 LEU H H 1 8.0790 0.01 . 1 . . . . A 6 LEU H . 36147 1 28 . 1 1 6 6 LEU HA H 1 4.4370 0.01 . 1 . . . . A 6 LEU HA . 36147 1 29 . 1 1 6 6 LEU HB2 H 1 1.9360 0.01 . 1 . . . . A 6 LEU HB2 . 36147 1 30 . 1 1 6 6 LEU HB3 H 1 1.8650 0.01 . 1 . . . . A 6 LEU HB3 . 36147 1 31 . 1 1 6 6 LEU HG H 1 1.8670 0.01 . 1 . . . . A 6 LEU HG . 36147 1 32 . 1 1 6 6 LEU HD11 H 1 1.1430 0.01 . 1 . . . . A 6 LEU HD11 . 36147 1 33 . 1 1 6 6 LEU HD12 H 1 1.1430 0.01 . 1 . . . . A 6 LEU HD12 . 36147 1 34 . 1 1 6 6 LEU HD13 H 1 1.1430 0.01 . 1 . . . . A 6 LEU HD13 . 36147 1 35 . 1 1 6 6 LEU HD21 H 1 1.0890 0.01 . 1 . . . . A 6 LEU HD21 . 36147 1 36 . 1 1 6 6 LEU HD22 H 1 1.0890 0.01 . 1 . . . . A 6 LEU HD22 . 36147 1 37 . 1 1 6 6 LEU HD23 H 1 1.0890 0.01 . 1 . . . . A 6 LEU HD23 . 36147 1 38 . 1 1 7 7 GLY H H 1 8.4250 0.01 . 1 . . . . A 7 GLY H . 36147 1 39 . 1 1 7 7 GLY HA2 H 1 4.0920 0.01 . 1 . . . . A 7 GLY HA2 . 36147 1 40 . 1 1 7 7 GLY HA3 H 1 4.0330 0.01 . 1 . . . . A 7 GLY HA3 . 36147 1 41 . 1 1 8 8 ARG H H 1 8.1130 0.01 . 1 . . . . A 8 ARG H . 36147 1 42 . 1 1 8 8 ARG HA H 1 4.3790 0.01 . 1 . . . . A 8 ARG HA . 36147 1 43 . 1 1 8 8 ARG HB2 H 1 2.0980 0.01 . 1 . . . . A 8 ARG HB2 . 36147 1 44 . 1 1 8 8 ARG HB3 H 1 2.0980 0.01 . 1 . . . . A 8 ARG HB3 . 36147 1 45 . 1 1 8 8 ARG HG2 H 1 1.9550 0.01 . 1 . . . . A 8 ARG HG2 . 36147 1 46 . 1 1 8 8 ARG HG3 H 1 1.8500 0.01 . 1 . . . . A 8 ARG HG3 . 36147 1 47 . 1 1 8 8 ARG HD2 H 1 3.4000 0.01 . 1 . . . . A 8 ARG HD2 . 36147 1 48 . 1 1 8 8 ARG HD3 H 1 3.4000 0.01 . 1 . . . . A 8 ARG HD3 . 36147 1 49 . 1 1 9 9 LYS H H 1 8.1620 0.01 . 1 . . . . A 9 LYS H . 36147 1 50 . 1 1 9 9 LYS HA H 1 4.3880 0.01 . 1 . . . . A 9 LYS HA . 36147 1 51 . 1 1 9 9 LYS HB2 H 1 2.1650 0.01 . 1 . . . . A 9 LYS HB2 . 36147 1 52 . 1 1 9 9 LYS HB3 H 1 2.1650 0.01 . 1 . . . . A 9 LYS HB3 . 36147 1 53 . 1 1 9 9 LYS HG2 H 1 1.7700 0.01 . 1 . . . . A 9 LYS HG2 . 36147 1 54 . 1 1 9 9 LYS HG3 H 1 1.6480 0.01 . 1 . . . . A 9 LYS HG3 . 36147 1 55 . 1 1 9 9 LYS HD2 H 1 1.8980 0.01 . 1 . . . . A 9 LYS HD2 . 36147 1 56 . 1 1 9 9 LYS HD3 H 1 1.8980 0.01 . 1 . . . . A 9 LYS HD3 . 36147 1 57 . 1 1 9 9 LYS HE2 H 1 3.1750 0.01 . 1 . . . . A 9 LYS HE2 . 36147 1 58 . 1 1 9 9 LYS HE3 H 1 3.1750 0.01 . 1 . . . . A 9 LYS HE3 . 36147 1 59 . 1 1 10 10 ILE H H 1 8.3170 0.01 . 1 . . . . A 10 ILE H . 36147 1 60 . 1 1 10 10 ILE HA H 1 4.1210 0.01 . 1 . . . . A 10 ILE HA . 36147 1 61 . 1 1 10 10 ILE HB H 1 2.1000 0.01 . 1 . . . . A 10 ILE HB . 36147 1 62 . 1 1 10 10 ILE HG12 H 1 1.3650 0.01 . 1 . . . . A 10 ILE HG12 . 36147 1 63 . 1 1 10 10 ILE HG13 H 1 1.8270 0.01 . 1 . . . . A 10 ILE HG13 . 36147 1 64 . 1 1 10 10 ILE HG21 H 1 1.0850 0.01 . 1 . . . . A 10 ILE HG21 . 36147 1 65 . 1 1 10 10 ILE HG22 H 1 1.0850 0.01 . 1 . . . . A 10 ILE HG22 . 36147 1 66 . 1 1 10 10 ILE HG23 H 1 1.0850 0.01 . 1 . . . . A 10 ILE HG23 . 36147 1 67 . 1 1 10 10 ILE HD11 H 1 1.0360 0.01 . 1 . . . . A 10 ILE HD11 . 36147 1 68 . 1 1 10 10 ILE HD12 H 1 1.0360 0.01 . 1 . . . . A 10 ILE HD12 . 36147 1 69 . 1 1 10 10 ILE HD13 H 1 1.0360 0.01 . 1 . . . . A 10 ILE HD13 . 36147 1 70 . 1 1 11 11 ALA H H 1 8.2930 0.01 . 1 . . . . A 11 ALA H . 36147 1 71 . 1 1 11 11 ALA HA H 1 4.3390 0.01 . 1 . . . . A 11 ALA HA . 36147 1 72 . 1 1 11 11 ALA HB1 H 1 1.6210 0.01 . 1 . . . . A 11 ALA HB1 . 36147 1 73 . 1 1 11 11 ALA HB2 H 1 1.6210 0.01 . 1 . . . . A 11 ALA HB2 . 36147 1 74 . 1 1 11 11 ALA HB3 H 1 1.6210 0.01 . 1 . . . . A 11 ALA HB3 . 36147 1 75 . 1 1 12 12 HIS H H 1 8.2220 0.01 . 1 . . . . A 12 HIS H . 36147 1 76 . 1 1 12 12 HIS HA H 1 4.6440 0.01 . 1 . . . . A 12 HIS HA . 36147 1 77 . 1 1 12 12 HIS HB2 H 1 3.4130 0.01 . 1 . . . . A 12 HIS HB2 . 36147 1 78 . 1 1 12 12 HIS HB3 H 1 3.4470 0.01 . 1 . . . . A 12 HIS HB3 . 36147 1 79 . 1 1 13 13 GLY H H 1 8.3640 0.01 . 1 . . . . A 13 GLY H . 36147 1 80 . 1 1 13 13 GLY HA2 H 1 4.1450 0.01 . 1 . . . . A 13 GLY HA2 . 36147 1 81 . 1 1 13 13 GLY HA3 H 1 4.1450 0.01 . 1 . . . . A 13 GLY HA3 . 36147 1 82 . 1 1 14 14 VAL H H 1 8.2430 0.01 . 1 . . . . A 14 VAL H . 36147 1 83 . 1 1 14 14 VAL HA H 1 4.1570 0.01 . 1 . . . . A 14 VAL HA . 36147 1 84 . 1 1 14 14 VAL HB H 1 2.3470 0.01 . 1 . . . . A 14 VAL HB . 36147 1 85 . 1 1 14 14 VAL HG11 H 1 1.2000 0.01 . 1 . . . . A 14 VAL HG11 . 36147 1 86 . 1 1 14 14 VAL HG12 H 1 1.2000 0.01 . 1 . . . . A 14 VAL HG12 . 36147 1 87 . 1 1 14 14 VAL HG13 H 1 1.2000 0.01 . 1 . . . . A 14 VAL HG13 . 36147 1 88 . 1 1 14 14 VAL HG21 H 1 1.1410 0.01 . 1 . . . . A 14 VAL HG21 . 36147 1 89 . 1 1 14 14 VAL HG22 H 1 1.1410 0.01 . 1 . . . . A 14 VAL HG22 . 36147 1 90 . 1 1 14 14 VAL HG23 H 1 1.1410 0.01 . 1 . . . . A 14 VAL HG23 . 36147 1 91 . 1 1 15 15 LYS H H 1 8.1560 0.01 . 1 . . . . A 15 LYS H . 36147 1 92 . 1 1 15 15 LYS HA H 1 4.3800 0.01 . 1 . . . . A 15 LYS HA . 36147 1 93 . 1 1 15 15 LYS HB2 H 1 2.0070 0.01 . 1 . . . . A 15 LYS HB2 . 36147 1 94 . 1 1 15 15 LYS HB3 H 1 2.0070 0.01 . 1 . . . . A 15 LYS HB3 . 36147 1 95 . 1 1 15 15 LYS HG2 H 1 1.6600 0.01 . 1 . . . . A 15 LYS HG2 . 36147 1 96 . 1 1 15 15 LYS HG3 H 1 1.6070 0.01 . 1 . . . . A 15 LYS HG3 . 36147 1 97 . 1 1 15 15 LYS HD2 H 1 1.8820 0.01 . 1 . . . . A 15 LYS HD2 . 36147 1 98 . 1 1 15 15 LYS HD3 H 1 1.8820 0.01 . 1 . . . . A 15 LYS HD3 . 36147 1 99 . 1 1 15 15 LYS HE2 H 1 3.1590 0.01 . 1 . . . . A 15 LYS HE2 . 36147 1 100 . 1 1 15 15 LYS HE3 H 1 3.1590 0.01 . 1 . . . . A 15 LYS HE3 . 36147 1 101 . 1 1 16 16 LYS H H 1 8.1200 0.01 . 1 . . . . A 16 LYS H . 36147 1 102 . 1 1 16 16 LYS HA H 1 4.3210 0.01 . 1 . . . . A 16 LYS HA . 36147 1 103 . 1 1 16 16 LYS HB2 H 1 1.8110 0.01 . 1 . . . . A 16 LYS HB2 . 36147 1 104 . 1 1 16 16 LYS HB3 H 1 1.8110 0.01 . 1 . . . . A 16 LYS HB3 . 36147 1 105 . 1 1 16 16 LYS HG2 H 1 1.4000 0.01 . 1 . . . . A 16 LYS HG2 . 36147 1 106 . 1 1 16 16 LYS HG3 H 1 1.2870 0.01 . 1 . . . . A 16 LYS HG3 . 36147 1 107 . 1 1 16 16 LYS HD2 H 1 1.7730 0.01 . 1 . . . . A 16 LYS HD2 . 36147 1 108 . 1 1 16 16 LYS HD3 H 1 1.7730 0.01 . 1 . . . . A 16 LYS HD3 . 36147 1 109 . 1 1 16 16 LYS HE2 H 1 3.1120 0.01 . 1 . . . . A 16 LYS HE2 . 36147 1 110 . 1 1 16 16 LYS HE3 H 1 3.0960 0.01 . 1 . . . . A 16 LYS HE3 . 36147 1 111 . 1 1 17 17 TYR H H 1 8.1780 0.01 . 1 . . . . A 17 TYR H . 36147 1 112 . 1 1 17 17 TYR HA H 1 4.7830 0.01 . 1 . . . . A 17 TYR HA . 36147 1 113 . 1 1 17 17 TYR HB2 H 1 3.3470 0.01 . 1 . . . . A 17 TYR HB2 . 36147 1 114 . 1 1 17 17 TYR HB3 H 1 3.1280 0.01 . 1 . . . . A 17 TYR HB3 . 36147 1 115 . 1 1 17 17 TYR HD1 H 1 7.3450 0.01 . 1 . . . . A 17 TYR HD1 . 36147 1 116 . 1 1 17 17 TYR HD2 H 1 7.3450 0.01 . 1 . . . . A 17 TYR HD2 . 36147 1 117 . 1 1 17 17 TYR HE1 H 1 7.0110 0.01 . 1 . . . . A 17 TYR HE1 . 36147 1 118 . 1 1 17 17 TYR HE2 H 1 7.0110 0.01 . 1 . . . . A 17 TYR HE2 . 36147 1 119 . 1 1 18 18 GLY H H 1 8.2410 0.01 . 1 . . . . A 18 GLY H . 36147 1 120 . 1 1 18 18 GLY HA2 H 1 4.1070 0.01 . 1 . . . . A 18 GLY HA2 . 36147 1 121 . 1 1 18 18 GLY HA3 H 1 4.0500 0.01 . 1 . . . . A 18 GLY HA3 . 36147 1 stop_ save_