################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18970 _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 $chemical_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 3 '2D 1H-1H NOESY' . . . 18970 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 LEU HA H 1 4.0550 . . 1 . . . A 1 LEU HA . 18970 1 2 . 1 1 1 1 LEU HB2 H 1 1.6800 . . 2 . . . A 1 LEU HB2 . 18970 1 3 . 1 1 1 1 LEU HB3 H 1 1.6980 . . 2 . . . A 1 LEU HB3 . 18970 1 4 . 1 1 1 1 LEU HG H 1 1.6010 . . 1 . . . A 1 LEU HG . 18970 1 5 . 1 1 1 1 LEU HD11 H 1 0.9140 . . 2 . . . A 1 LEU HD11 . 18970 1 6 . 1 1 1 1 LEU HD12 H 1 0.9140 . . 2 . . . A 1 LEU HD12 . 18970 1 7 . 1 1 1 1 LEU HD13 H 1 0.9140 . . 2 . . . A 1 LEU HD13 . 18970 1 8 . 1 1 1 1 LEU HD21 H 1 0.9100 . . 2 . . . A 1 LEU HD21 . 18970 1 9 . 1 1 1 1 LEU HD22 H 1 0.9100 . . 2 . . . A 1 LEU HD22 . 18970 1 10 . 1 1 1 1 LEU HD23 H 1 0.9100 . . 2 . . . A 1 LEU HD23 . 18970 1 11 . 1 1 1 1 LEU CA C 13 54.6100 . . 1 . . . A 1 LEU CA . 18970 1 12 . 1 1 1 1 LEU CB C 13 42.8700 . . 1 . . . A 1 LEU CB . 18970 1 13 . 1 1 1 1 LEU CD1 C 13 24.2570 . . 2 . . . A 1 LEU CD1 . 18970 1 14 . 1 1 1 1 LEU CD2 C 13 24.4200 . . 2 . . . A 1 LEU CD2 . 18970 1 15 . 1 1 2 2 VAL H H 1 8.6490 . . 1 . . . A 2 VAL H . 18970 1 16 . 1 1 2 2 VAL HA H 1 4.1680 . . 1 . . . A 2 VAL HA . 18970 1 17 . 1 1 2 2 VAL HB H 1 2.0230 . . 1 . . . A 2 VAL HB . 18970 1 18 . 1 1 2 2 VAL HG11 H 1 0.9160 . . 2 . . . A 2 VAL HG11 . 18970 1 19 . 1 1 2 2 VAL HG12 H 1 0.9160 . . 2 . . . A 2 VAL HG12 . 18970 1 20 . 1 1 2 2 VAL HG13 H 1 0.9160 . . 2 . . . A 2 VAL HG13 . 18970 1 21 . 1 1 2 2 VAL HG21 H 1 0.9090 . . 2 . . . A 2 VAL HG21 . 18970 1 22 . 1 1 2 2 VAL HG22 H 1 0.9090 . . 2 . . . A 2 VAL HG22 . 18970 1 23 . 1 1 2 2 VAL HG23 H 1 0.9090 . . 2 . . . A 2 VAL HG23 . 18970 1 24 . 1 1 2 2 VAL CA C 13 62.4900 . . 1 . . . A 2 VAL CA . 18970 1 25 . 1 1 2 2 VAL CB C 13 33.0100 . . 1 . . . A 2 VAL CB . 18970 1 26 . 1 1 2 2 VAL CG1 C 13 21.1100 . . 2 . . . A 2 VAL CG1 . 18970 1 27 . 1 1 3 3 ARG H H 1 8.6740 . . 1 . . . A 3 ARG H . 18970 1 28 . 1 1 3 3 ARG HA H 1 4.4040 . . 1 . . . A 3 ARG HA . 18970 1 29 . 1 1 3 3 ARG HB2 H 1 1.7950 . . 2 . . . A 3 ARG HB2 . 18970 1 30 . 1 1 3 3 ARG HB3 H 1 1.8130 . . 2 . . . A 3 ARG HB3 . 18970 1 31 . 1 1 3 3 ARG HG3 H 1 1.7910 . . 2 . . . A 3 ARG HG3 . 18970 1 32 . 1 1 3 3 ARG HD2 H 1 3.1950 . . 2 . . . A 3 ARG HD2 . 18970 1 33 . 1 1 3 3 ARG HD3 H 1 3.2030 . . 2 . . . A 3 ARG HD3 . 18970 1 34 . 1 1 3 3 ARG HE H 1 7.2070 . . 1 . . . A 3 ARG HE . 18970 1 35 . 1 1 3 3 ARG CA C 13 56.3100 . . 1 . . . A 3 ARG CA . 18970 1 36 . 1 1 3 3 ARG CB C 13 31.0000 . . 1 . . . A 3 ARG CB . 18970 1 37 . 1 1 3 3 ARG CD C 13 43.4600 . . 1 . . . A 3 ARG CD . 18970 1 38 . 1 1 4 4 GLY H H 1 8.4840 . . 1 . . . A 4 GLY H . 18970 1 39 . 1 1 4 4 GLY HA2 H 1 3.9020 . . 2 . . . A 4 GLY HA2 . 18970 1 40 . 1 1 4 4 GLY HA3 H 1 3.9010 . . 2 . . . A 4 GLY HA3 . 18970 1 41 . 1 1 4 4 GLY CA C 13 44.9600 . . 1 . . . A 4 GLY CA . 18970 1 42 . 1 1 5 5 CYS H H 1 8.0440 . . 1 . . . A 5 CYS H . 18970 1 43 . 1 1 5 5 CYS HA H 1 4.6610 . . 1 . . . A 5 CYS HA . 18970 1 44 . 1 1 5 5 CYS HB2 H 1 2.6900 . . 2 . . . A 5 CYS HB2 . 18970 1 45 . 1 1 5 5 CYS HB3 H 1 3.0380 . . 2 . . . A 5 CYS HB3 . 18970 1 46 . 1 1 5 5 CYS CA C 13 57.0100 . . 1 . . . A 5 CYS CA . 18970 1 47 . 1 1 5 5 CYS CB C 13 37.5000 . . 1 . . . A 5 CYS CB . 18970 1 48 . 1 1 6 6 TRP H H 1 7.2270 . . 1 . . . A 6 TRP H . 18970 1 49 . 1 1 6 6 TRP HA H 1 5.1090 . . 1 . . . A 6 TRP HA . 18970 1 50 . 1 1 6 6 TRP HB2 H 1 2.9820 . . 2 . . . A 6 TRP HB2 . 18970 1 51 . 1 1 6 6 TRP HB3 H 1 3.2980 . . 2 . . . A 6 TRP HB3 . 18970 1 52 . 1 1 6 6 TRP HZ2 H 1 7.4880 . . 1 . . . A 6 TRP HZ2 . 18970 1 53 . 1 1 6 6 TRP CA C 13 56.6900 . . 1 . . . A 6 TRP CA . 18970 1 54 . 1 1 6 6 TRP CB C 13 32.1600 . . 1 . . . A 6 TRP CB . 18970 1 55 . 1 1 6 6 TRP CZ2 C 13 114.8340 . . 1 . . . A 6 TRP CZ2 . 18970 1 56 . 1 1 7 7 THR H H 1 9.2520 . . 1 . . . A 7 THR H . 18970 1 57 . 1 1 7 7 THR HA H 1 4.3300 . . 1 . . . A 7 THR HA . 18970 1 58 . 1 1 7 7 THR HB H 1 4.4470 . . 1 . . . A 7 THR HB . 18970 1 59 . 1 1 7 7 THR HG21 H 1 1.1760 . . 1 . . . A 7 THR HG21 . 18970 1 60 . 1 1 7 7 THR HG22 H 1 1.1760 . . 1 . . . A 7 THR HG22 . 18970 1 61 . 1 1 7 7 THR HG23 H 1 1.1760 . . 1 . . . A 7 THR HG23 . 18970 1 62 . 1 1 7 7 THR CA C 13 61.8500 . . 1 . . . A 7 THR CA . 18970 1 63 . 1 1 7 7 THR CB C 13 70.4400 . . 1 . . . A 7 THR CB . 18970 1 64 . 1 1 7 7 THR CG2 C 13 22.2700 . . 1 . . . A 7 THR CG2 . 18970 1 65 . 1 1 8 8 LYS H H 1 8.4660 . . 1 . . . A 8 LYS H . 18970 1 66 . 1 1 8 8 LYS HA H 1 4.4550 . . 1 . . . A 8 LYS HA . 18970 1 67 . 1 1 8 8 LYS HB2 H 1 1.7010 . . 2 . . . A 8 LYS HB2 . 18970 1 68 . 1 1 8 8 LYS HB3 H 1 1.9850 . . 2 . . . A 8 LYS HB3 . 18970 1 69 . 1 1 8 8 LYS HG2 H 1 1.4430 . . 2 . . . A 8 LYS HG2 . 18970 1 70 . 1 1 8 8 LYS HG3 H 1 1.5170 . . 2 . . . A 8 LYS HG3 . 18970 1 71 . 1 1 8 8 LYS HD2 H 1 1.7090 . . 2 . . . A 8 LYS HD2 . 18970 1 72 . 1 1 8 8 LYS HD3 H 1 1.7090 . . 2 . . . A 8 LYS HD3 . 18970 1 73 . 1 1 8 8 LYS HE2 H 1 3.0380 . . 2 . . . A 8 LYS HE2 . 18970 1 74 . 1 1 8 8 LYS HE3 H 1 3.0330 . . 2 . . . A 8 LYS HE3 . 18970 1 75 . 1 1 8 8 LYS HZ1 H 1 7.5000 . . 1 . . . A 8 LYS HZ1 . 18970 1 76 . 1 1 8 8 LYS HZ2 H 1 7.5000 . . 1 . . . A 8 LYS HZ2 . 18970 1 77 . 1 1 8 8 LYS HZ3 H 1 7.5000 . . 1 . . . A 8 LYS HZ3 . 18970 1 78 . 1 1 8 8 LYS CA C 13 55.8800 . . 1 . . . A 8 LYS CA . 18970 1 79 . 1 1 8 8 LYS CE C 13 42.2000 . . 1 . . . A 8 LYS CE . 18970 1 80 . 1 1 9 9 SER H H 1 7.5080 . . 1 . . . A 9 SER H . 18970 1 81 . 1 1 9 9 SER HA H 1 4.3880 . . 1 . . . A 9 SER HA . 18970 1 82 . 1 1 9 9 SER HB2 H 1 3.7750 . . 2 . . . A 9 SER HB2 . 18970 1 83 . 1 1 9 9 SER HB3 H 1 3.8780 . . 2 . . . A 9 SER HB3 . 18970 1 84 . 1 1 9 9 SER CA C 13 57.5900 . . 1 . . . A 9 SER CA . 18970 1 85 . 1 1 9 9 SER CB C 13 65.1450 . . 1 . . . A 9 SER CB . 18970 1 86 . 1 1 10 10 TYR H H 1 8.4920 . . 1 . . . A 10 TYR H . 18970 1 87 . 1 1 10 10 TYR HA H 1 4.6140 . . 1 . . . A 10 TYR HA . 18970 1 88 . 1 1 10 10 TYR HB2 H 1 2.8890 . . 2 . . . A 10 TYR HB2 . 18970 1 89 . 1 1 10 10 TYR HB3 H 1 2.9520 . . 2 . . . A 10 TYR HB3 . 18970 1 90 . 1 1 10 10 TYR HE2 H 1 6.8480 . . 3 . . . A 10 TYR HE2 . 18970 1 91 . 1 1 10 10 TYR CA C 13 55.5600 . . 1 . . . A 10 TYR CA . 18970 1 92 . 1 1 10 10 TYR CB C 13 40.5200 . . 1 . . . A 10 TYR CB . 18970 1 93 . 1 1 10 10 TYR CE2 C 13 118.4740 . . 1 . . . A 10 TYR CE2 . 18970 1 94 . 1 1 11 11 PRO HA H 1 4.2920 . . 1 . . . A 11 PRO HA . 18970 1 95 . 1 1 11 11 PRO HB2 H 1 2.0940 . . 2 . . . A 11 PRO HB2 . 18970 1 96 . 1 1 11 11 PRO HD2 H 1 3.3910 . . 2 . . . A 11 PRO HD2 . 18970 1 97 . 1 1 11 11 PRO HD3 H 1 3.4910 . . 2 . . . A 11 PRO HD3 . 18970 1 98 . 1 1 11 11 PRO CA C 13 62.0200 . . 1 . . . A 11 PRO CA . 18970 1 99 . 1 1 11 11 PRO CB C 13 32.9500 . . 1 . . . A 11 PRO CB . 18970 1 100 . 1 1 11 11 PRO CD C 13 50.1700 . . 1 . . . A 11 PRO CD . 18970 1 101 . 1 1 12 12 PRO HA H 1 4.3270 . . 1 . . . A 12 PRO HA . 18970 1 102 . 1 1 12 12 PRO HB2 H 1 2.5040 . . 2 . . . A 12 PRO HB2 . 18970 1 103 . 1 1 12 12 PRO HD2 H 1 3.5210 . . 2 . . . A 12 PRO HD2 . 18970 1 104 . 1 1 12 12 PRO HD3 H 1 3.6630 . . 2 . . . A 12 PRO HD3 . 18970 1 105 . 1 1 12 12 PRO CA C 13 63.7500 . . 1 . . . A 12 PRO CA . 18970 1 106 . 1 1 12 12 PRO CB C 13 32.8900 . . 1 . . . A 12 PRO CB . 18970 1 107 . 1 1 12 12 PRO CD C 13 50.7250 . . 1 . . . A 12 PRO CD . 18970 1 108 . 1 1 13 13 LYS H H 1 8.2090 . . 1 . . . A 13 LYS H . 18970 1 109 . 1 1 13 13 LYS HA H 1 4.9750 . . 1 . . . A 13 LYS HA . 18970 1 110 . 1 1 13 13 LYS HB2 H 1 1.6320 . . 2 . . . A 13 LYS HB2 . 18970 1 111 . 1 1 13 13 LYS HB3 H 1 1.7840 . . 2 . . . A 13 LYS HB3 . 18970 1 112 . 1 1 13 13 LYS HG2 H 1 1.4120 . . 2 . . . A 13 LYS HG2 . 18970 1 113 . 1 1 13 13 LYS HG3 H 1 1.4540 . . 2 . . . A 13 LYS HG3 . 18970 1 114 . 1 1 13 13 LYS HD2 H 1 1.6550 . . 2 . . . A 13 LYS HD2 . 18970 1 115 . 1 1 13 13 LYS HD3 H 1 1.6550 . . 2 . . . A 13 LYS HD3 . 18970 1 116 . 1 1 13 13 LYS HE2 H 1 2.9390 . . 2 . . . A 13 LYS HE2 . 18970 1 117 . 1 1 13 13 LYS HE3 H 1 2.9370 . . 2 . . . A 13 LYS HE3 . 18970 1 118 . 1 1 13 13 LYS HZ1 H 1 7.5000 . . 1 . . . A 13 LYS HZ1 . 18970 1 119 . 1 1 13 13 LYS HZ2 H 1 7.5000 . . 1 . . . A 13 LYS HZ2 . 18970 1 120 . 1 1 13 13 LYS HZ3 H 1 7.5000 . . 1 . . . A 13 LYS HZ3 . 18970 1 121 . 1 1 13 13 LYS CA C 13 53.2800 . . 1 . . . A 13 LYS CA . 18970 1 122 . 1 1 13 13 LYS CE C 13 42.1800 . . 1 . . . A 13 LYS CE . 18970 1 123 . 1 1 14 14 PRO HA H 1 4.1170 . . 1 . . . A 14 PRO HA . 18970 1 124 . 1 1 14 14 PRO HD2 H 1 3.5210 . . 2 . . . A 14 PRO HD2 . 18970 1 125 . 1 1 14 14 PRO HD3 H 1 3.7710 . . 2 . . . A 14 PRO HD3 . 18970 1 126 . 1 1 14 14 PRO CA C 13 62.7500 . . 1 . . . A 14 PRO CA . 18970 1 127 . 1 1 14 14 PRO CD C 13 50.6500 . . 1 . . . A 14 PRO CD . 18970 1 128 . 1 1 15 15 CYS H H 1 7.8600 . . 1 . . . A 15 CYS H . 18970 1 129 . 1 1 15 15 CYS HA H 1 4.0840 . . 1 . . . A 15 CYS HA . 18970 1 130 . 1 1 15 15 CYS HB2 H 1 2.7180 . . 2 . . . A 15 CYS HB2 . 18970 1 131 . 1 1 15 15 CYS HB3 H 1 3.1210 . . 2 . . . A 15 CYS HB3 . 18970 1 132 . 1 1 15 15 CYS CA C 13 55.3900 . . 1 . . . A 15 CYS CA . 18970 1 133 . 1 1 15 15 CYS CB C 13 41.0950 . . 1 . . . A 15 CYS CB . 18970 1 134 . 1 1 16 16 PHE H H 1 8.3450 . . 1 . . . A 16 PHE H . 18970 1 135 . 1 1 16 16 PHE HA H 1 4.6110 . . 1 . . . A 16 PHE HA . 18970 1 136 . 1 1 16 16 PHE HB2 H 1 3.0020 . . 2 . . . A 16 PHE HB2 . 18970 1 137 . 1 1 16 16 PHE HB3 H 1 3.0020 . . 2 . . . A 16 PHE HB3 . 18970 1 138 . 1 1 16 16 PHE CA C 13 57.6800 . . 1 . . . A 16 PHE CA . 18970 1 139 . 1 1 16 16 PHE CB C 13 40.1300 . . 1 . . . A 16 PHE CB . 18970 1 140 . 1 1 17 17 VAL H H 1 8.0490 . . 1 . . . A 17 VAL H . 18970 1 141 . 1 1 17 17 VAL HA H 1 3.9880 . . 1 . . . A 17 VAL HA . 18970 1 142 . 1 1 17 17 VAL HB H 1 1.9230 . . 1 . . . A 17 VAL HB . 18970 1 143 . 1 1 17 17 VAL HG11 H 1 0.8440 . . 2 . . . A 17 VAL HG11 . 18970 1 144 . 1 1 17 17 VAL HG12 H 1 0.8440 . . 2 . . . A 17 VAL HG12 . 18970 1 145 . 1 1 17 17 VAL HG13 H 1 0.8440 . . 2 . . . A 17 VAL HG13 . 18970 1 146 . 1 1 17 17 VAL CA C 13 62.0700 . . 1 . . . A 17 VAL CA . 18970 1 147 . 1 1 17 17 VAL CB C 13 33.3600 . . 1 . . . A 17 VAL CB . 18970 1 148 . 1 1 17 17 VAL CG1 C 13 21.0300 . . 2 . . . A 17 VAL CG1 . 18970 1 149 . 1 1 18 18 ARG H H 1 8.3450 . . 1 . . . A 18 ARG H . 18970 1 150 . 1 1 18 18 ARG HA H 1 4.1690 . . 1 . . . A 18 ARG HA . 18970 1 151 . 1 1 18 18 ARG HD2 H 1 3.2150 . . 2 . . . A 18 ARG HD2 . 18970 1 152 . 1 1 18 18 ARG HD3 H 1 3.2140 . . 2 . . . A 18 ARG HD3 . 18970 1 153 . 1 1 18 18 ARG HE H 1 7.2320 . . 1 . . . A 18 ARG HE . 18970 1 154 . 1 1 18 18 ARG CA C 13 56.1700 . . 1 . . . A 18 ARG CA . 18970 1 stop_ save_