################################### # 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 11538 _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 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11538 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11538 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 LYS HA H 1 4.161 0.001 . 1 . . . . 1 LYS HA . 11538 1 2 . 1 1 1 1 LYS HB2 H 1 1.865 0.001 . 2 . . . . 1 LYS HB1 . 11538 1 3 . 1 1 1 1 LYS HB3 H 1 1.865 0.001 . 2 . . . . 1 LYS HB2 . 11538 1 4 . 1 1 1 1 LYS HD2 H 1 1.640 0.000 . 2 . . . . 1 LYS HD1 . 11538 1 5 . 1 1 1 1 LYS HD3 H 1 1.640 0.000 . 2 . . . . 1 LYS HD2 . 11538 1 6 . 1 1 1 1 LYS HE2 H 1 2.959 0.000 . 2 . . . . 1 LYS HE1 . 11538 1 7 . 1 1 1 1 LYS HE3 H 1 2.959 0.000 . 2 . . . . 1 LYS HE2 . 11538 1 8 . 1 1 1 1 LYS HG2 H 1 1.434 0.002 . 2 . . . . 1 LYS HG1 . 11538 1 9 . 1 1 1 1 LYS HG3 H 1 1.434 0.002 . 2 . . . . 1 LYS HG2 . 11538 1 10 . 1 1 2 2 TRP H H 1 8.913 0.006 . 1 . . . . 2 TRP HN . 11538 1 11 . 1 1 2 2 TRP HA H 1 4.962 0.001 . 1 . . . . 2 TRP HA . 11538 1 12 . 1 1 2 2 TRP HB2 H 1 3.326 0.001 . 2 . . . . 2 TRP HB1 . 11538 1 13 . 1 1 2 2 TRP HB3 H 1 3.326 0.001 . 2 . . . . 2 TRP HB2 . 11538 1 14 . 1 1 2 2 TRP HD1 H 1 7.264 0.000 . 1 . . . . 2 TRP HD1 . 11538 1 15 . 1 1 2 2 TRP HE1 H 1 10.110 0.000 . 1 . . . . 2 TRP HE1 . 11538 1 16 . 1 1 2 2 TRP HE3 H 1 7.679 0.000 . 1 . . . . 2 TRP HE3 . 11538 1 17 . 1 1 2 2 TRP HZ2 H 1 7.451 0.000 . 1 . . . . 2 TRP HZ2 . 11538 1 18 . 1 1 3 3 CYS H H 1 8.306 0.000 . 1 . . . . 3 CYS HN . 11538 1 19 . 1 1 3 3 CYS HA H 1 5.461 0.001 . 1 . . . . 3 CYS HA . 11538 1 20 . 1 1 3 3 CYS HB2 H 1 2.570 0.001 . 2 . . . . 3 CYS HB1 . 11538 1 21 . 1 1 3 3 CYS HB3 H 1 2.979 0.001 . 2 . . . . 3 CYS HB2 . 11538 1 22 . 1 1 4 4 PHE H H 1 8.736 0.000 . 1 . . . . 4 PHE HN . 11538 1 23 . 1 1 4 4 PHE HA H 1 4.766 0.000 . 1 . . . . 4 PHE HA . 11538 1 24 . 1 1 4 4 PHE HB2 H 1 2.996 0.001 . 2 . . . . 4 PHE HB1 . 11538 1 25 . 1 1 4 4 PHE HB3 H 1 2.996 0.001 . 2 . . . . 4 PHE HB2 . 11538 1 26 . 1 1 4 4 PHE HD1 H 1 6.872 0.000 . 3 . . . . 4 PHE HD1 . 11538 1 27 . 1 1 4 4 PHE HD2 H 1 6.872 0.000 . 3 . . . . 4 PHE HD2 . 11538 1 28 . 1 1 4 4 PHE HE1 H 1 7.092 0.000 . 3 . . . . 4 PHE HE1 . 11538 1 29 . 1 1 4 4 PHE HE2 H 1 7.092 0.000 . 3 . . . . 4 PHE HE2 . 11538 1 30 . 1 1 4 4 PHE HZ H 1 7.159 0.000 . 1 . . . . 4 PHE HZ . 11538 1 31 . 1 1 5 5 ARG H H 1 8.544 0.000 . 1 . . . . 5 ARG HN . 11538 1 32 . 1 1 5 5 ARG HA H 1 4.963 0.001 . 1 . . . . 5 ARG HA . 11538 1 33 . 1 1 5 5 ARG HB2 H 1 1.638 0.000 . 2 . . . . 5 ARG HB1 . 11538 1 34 . 1 1 5 5 ARG HB3 H 1 1.733 0.000 . 2 . . . . 5 ARG HB2 . 11538 1 35 . 1 1 5 5 ARG HD2 H 1 3.112 0.003 . 2 . . . . 5 ARG HD1 . 11538 1 36 . 1 1 5 5 ARG HD3 H 1 3.112 0.003 . 2 . . . . 5 ARG HD2 . 11538 1 37 . 1 1 5 5 ARG HE H 1 7.157 0.000 . 1 . . . . 5 ARG HE . 11538 1 38 . 1 1 5 5 ARG HG2 H 1 1.488 0.001 . 2 . . . . 5 ARG HG1 . 11538 1 39 . 1 1 5 5 ARG HG3 H 1 1.488 0.001 . 2 . . . . 5 ARG HG2 . 11538 1 40 . 1 1 6 6 VAL H H 1 8.843 0.000 . 1 . . . . 6 VAL HN . 11538 1 41 . 1 1 6 6 VAL HA H 1 4.366 0.000 . 1 . . . . 6 VAL HA . 11538 1 42 . 1 1 6 6 VAL HB H 1 1.722 0.000 . 1 . . . . 6 VAL HB . 11538 1 43 . 1 1 6 6 VAL HG11 H 1 0.905 0.000 . 2 . . . . 6 VAL HG11 . 11538 1 44 . 1 1 6 6 VAL HG12 H 1 0.905 0.000 . 2 . . . . 6 VAL HG12 . 11538 1 45 . 1 1 6 6 VAL HG13 H 1 0.905 0.000 . 2 . . . . 6 VAL HG13 . 11538 1 46 . 1 1 6 6 VAL HG21 H 1 0.905 0.000 . 2 . . . . 6 VAL HG21 . 11538 1 47 . 1 1 6 6 VAL HG22 H 1 0.905 0.000 . 2 . . . . 6 VAL HG22 . 11538 1 48 . 1 1 6 6 VAL HG23 H 1 0.905 0.000 . 2 . . . . 6 VAL HG23 . 11538 1 49 . 1 1 7 7 CYS H H 1 8.623 0.000 . 1 . . . . 7 CYS HN . 11538 1 50 . 1 1 7 7 CYS HA H 1 5.639 0.001 . 1 . . . . 7 CYS HA . 11538 1 51 . 1 1 7 7 CYS HB2 H 1 2.663 0.003 . 2 . . . . 7 CYS HB1 . 11538 1 52 . 1 1 7 7 CYS HB3 H 1 3.042 0.003 . 2 . . . . 7 CYS HB2 . 11538 1 53 . 1 1 8 8 TYR H H 1 9.113 0.000 . 1 . . . . 8 TYR HN . 11538 1 54 . 1 1 8 8 TYR HA H 1 4.750 0.001 . 1 . . . . 8 TYR HA . 11538 1 55 . 1 1 8 8 TYR HB2 H 1 3.039 0.000 . 1 . . . . 8 TYR HB1 . 11538 1 56 . 1 1 8 8 TYR HB3 H 1 3.039 0.000 . 1 . . . . 8 TYR HB2 . 11538 1 57 . 1 1 8 8 TYR HD1 H 1 7.236 0.001 . 3 . . . . 8 TYR HD1 . 11538 1 58 . 1 1 8 8 TYR HD2 H 1 7.236 0.001 . 3 . . . . 8 TYR HD2 . 11538 1 59 . 1 1 8 8 TYR HE1 H 1 6.847 0.001 . 3 . . . . 8 TYR HE1 . 11538 1 60 . 1 1 8 8 TYR HE2 H 1 6.847 0.001 . 3 . . . . 8 TYR HE2 . 11538 1 61 . 1 1 9 9 ARG H H 1 9.213 0.001 . 1 . . . . 9 ARG HN . 11538 1 62 . 1 1 9 9 ARG HA H 1 3.731 0.000 . 1 . . . . 9 ARG HA . 11538 1 63 . 1 1 9 9 ARG HB2 H 1 1.626 0.000 . 2 . . . . 9 ARG HB1 . 11538 1 64 . 1 1 9 9 ARG HB3 H 1 1.937 0.000 . 2 . . . . 9 ARG HB2 . 11538 1 65 . 1 1 9 9 ARG HD2 H 1 3.048 0.000 . 2 . . . . 9 ARG HD1 . 11538 1 66 . 1 1 9 9 ARG HD3 H 1 3.048 0.000 . 2 . . . . 9 ARG HD2 . 11538 1 67 . 1 1 9 9 ARG HG2 H 1 0.993 0.001 . 2 . . . . 9 ARG HG1 . 11538 1 68 . 1 1 9 9 ARG HG3 H 1 1.271 0.001 . 2 . . . . 9 ARG HG2 . 11538 1 69 . 1 1 10 10 GLY H H 1 8.529 0.001 . 1 . . . . 10 GLY HN . 11538 1 70 . 1 1 10 10 GLY HA2 H 1 3.576 0.000 . 2 . . . . 10 GLY HA1 . 11538 1 71 . 1 1 10 10 GLY HA3 H 1 4.165 0.000 . 2 . . . . 10 GLY HA2 . 11538 1 72 . 1 1 11 11 ILE H H 1 7.792 0.000 . 1 . . . . 11 ILE HN . 11538 1 73 . 1 1 11 11 ILE HA H 1 4.314 0.001 . 1 . . . . 11 ILE HA . 11538 1 74 . 1 1 11 11 ILE HB H 1 2.011 0.000 . 1 . . . . 11 ILE HB . 11538 1 75 . 1 1 11 11 ILE HD11 H 1 0.890 0.001 . 4 . . . . 11 ILE HD11 . 11538 1 76 . 1 1 11 11 ILE HD12 H 1 0.890 0.001 . 4 . . . . 11 ILE HD12 . 11538 1 77 . 1 1 11 11 ILE HD13 H 1 0.890 0.001 . 4 . . . . 11 ILE HD13 . 11538 1 78 . 1 1 11 11 ILE HG12 H 1 1.163 0.000 . 2 . . . . 11 ILE HG11 . 11538 1 79 . 1 1 11 11 ILE HG13 H 1 1.514 0.000 . 2 . . . . 11 ILE HG12 . 11538 1 80 . 1 1 11 11 ILE HG21 H 1 0.774 0.003 . 4 . . . . 11 ILE HG21 . 11538 1 81 . 1 1 11 11 ILE HG22 H 1 0.774 0.003 . 4 . . . . 11 ILE HG22 . 11538 1 82 . 1 1 11 11 ILE HG23 H 1 0.774 0.003 . 4 . . . . 11 ILE HG23 . 11538 1 83 . 1 1 12 12 CYS H H 1 8.532 0.002 . 1 . . . . 12 CYS HN . 11538 1 84 . 1 1 12 12 CYS HA H 1 5.682 0.001 . 1 . . . . 12 CYS HA . 11538 1 85 . 1 1 12 12 CYS HB2 H 1 2.553 0.000 . 2 . . . . 12 CYS HB1 . 11538 1 86 . 1 1 12 12 CYS HB3 H 1 2.955 0.002 . 2 . . . . 12 CYS HB2 . 11538 1 87 . 1 1 13 13 TYR H H 1 9.164 0.001 . 1 . . . . 13 TYR HN . 11538 1 88 . 1 1 13 13 TYR HA H 1 4.767 0.000 . 1 . . . . 13 TYR HA . 11538 1 89 . 1 1 13 13 TYR HB2 H 1 2.850 0.000 . 2 . . . . 13 TYR HB1 . 11538 1 90 . 1 1 13 13 TYR HB3 H 1 3.054 0.001 . 2 . . . . 13 TYR HB2 . 11538 1 91 . 1 1 13 13 TYR HD1 H 1 7.036 0.001 . 3 . . . . 13 TYR HD1 . 11538 1 92 . 1 1 13 13 TYR HD2 H 1 7.036 0.001 . 3 . . . . 13 TYR HD2 . 11538 1 93 . 1 1 13 13 TYR HE1 H 1 6.734 0.003 . 3 . . . . 13 TYR HE1 . 11538 1 94 . 1 1 13 13 TYR HE2 H 1 6.734 0.003 . 3 . . . . 13 TYR HE2 . 11538 1 95 . 1 1 14 14 ARG H H 1 8.637 0.001 . 1 . . . . 14 ARG HN . 11538 1 96 . 1 1 14 14 ARG HA H 1 4.809 0.001 . 1 . . . . 14 ARG HA . 11538 1 97 . 1 1 14 14 ARG HB2 H 1 1.697 0.000 . 2 . . . . 14 ARG HB1 . 11538 1 98 . 1 1 14 14 ARG HB3 H 1 1.697 0.000 . 2 . . . . 14 ARG HB2 . 11538 1 99 . 1 1 14 14 ARG HG2 H 1 1.346 0.000 . 2 . . . . 14 ARG HG1 . 11538 1 100 . 1 1 14 14 ARG HG3 H 1 1.462 0.000 . 2 . . . . 14 ARG HG2 . 11538 1 101 . 1 1 15 15 ARG H H 1 8.710 0.000 . 1 . . . . 15 ARG HN . 11538 1 102 . 1 1 15 15 ARG HA H 1 4.561 0.001 . 1 . . . . 15 ARG HA . 11538 1 103 . 1 1 15 15 ARG HB2 H 1 1.460 0.001 . 2 . . . . 15 ARG HB1 . 11538 1 104 . 1 1 15 15 ARG HB3 H 1 1.460 0.001 . 2 . . . . 15 ARG HB2 . 11538 1 105 . 1 1 15 15 ARG HE H 1 7.155 0.000 . 1 . . . . 15 ARG HE . 11538 1 106 . 1 1 15 15 ARG HG2 H 1 1.242 0.000 . 2 . . . . 15 ARG HG1 . 11538 1 107 . 1 1 15 15 ARG HG3 H 1 1.242 0.000 . 2 . . . . 15 ARG HG2 . 11538 1 108 . 1 1 16 16 CYS H H 1 8.622 0.000 . 1 . . . . 16 CYS HN . 11538 1 109 . 1 1 16 16 CYS HA H 1 5.458 0.001 . 1 . . . . 16 CYS HA . 11538 1 110 . 1 1 16 16 CYS HB2 H 1 2.775 0.001 . 2 . . . . 16 CYS HB1 . 11538 1 111 . 1 1 16 16 CYS HB3 H 1 2.995 0.000 . 2 . . . . 16 CYS HB2 . 11538 1 112 . 1 1 17 17 ARG H H 1 8.919 0.000 . 1 . . . . 17 ARG HN . 11538 1 113 . 1 1 17 17 ARG HA H 1 4.567 0.001 . 1 . . . . 17 ARG HA . 11538 1 114 . 1 1 17 17 ARG HB2 H 1 1.996 0.001 . 2 . . . . 17 ARG HB1 . 11538 1 115 . 1 1 17 17 ARG HB3 H 1 1.996 0.001 . 2 . . . . 17 ARG HB2 . 11538 1 116 . 1 1 17 17 ARG HD2 H 1 3.233 0.000 . 2 . . . . 17 ARG HD1 . 11538 1 117 . 1 1 17 17 ARG HD3 H 1 3.233 0.000 . 2 . . . . 17 ARG HD2 . 11538 1 118 . 1 1 17 17 ARG HG2 H 1 1.827 0.000 . 2 . . . . 17 ARG HG1 . 11538 1 119 . 1 1 17 17 ARG HG3 H 1 1.827 0.000 . 2 . . . . 17 ARG HG2 . 11538 1 120 . 1 1 18 18 NH2 HN1 H 1 7.870 0.000 . 2 . . . . 18 NH2 HN1 . 11538 1 121 . 1 1 18 18 NH2 HN2 H 1 7.284 0.000 . 2 . . . . 18 NH2 HN2 . 11538 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 75 11538 1 1 76 11538 1 1 77 11538 1 1 80 11538 1 1 81 11538 1 1 82 11538 1 stop_ save_