################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6608 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 1 $sample_1 isotropic 6608 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 ARG HA H 1 4.004 0.005 . . . . . . 1 ARG HA . 6608 1 2 . 1 1 1 1 ARG HB2 H 1 1.828 0.005 . 1 . . . . 1 ARG HB2 . 6608 1 3 . 1 1 1 1 ARG HB3 H 1 1.828 0.005 . 1 . . . . 1 ARG HB3 . 6608 1 4 . 1 1 1 1 ARG HG2 H 1 1.447 0.005 . 1 . . . . 1 ARG HG2 . 6608 1 5 . 1 1 1 1 ARG HG3 H 1 1.447 0.005 . 1 . . . . 1 ARG HG3 . 6608 1 6 . 1 1 1 1 ARG HD2 H 1 3.019 0.005 . 1 . . . . 1 ARG HD2 . 6608 1 7 . 1 1 1 1 ARG HD3 H 1 3.019 0.005 . 1 . . . . 1 ARG HD3 . 6608 1 8 . 1 1 1 1 ARG HE H 1 6.883 0.005 . . . . . . 1 ARG HE . 6608 1 9 . 1 1 2 2 ARG H H 1 8.688 0.005 . . . . . . 2 ARG H . 6608 1 10 . 1 1 2 2 ARG HA H 1 4.642 0.005 . . . . . . 2 ARG HA . 6608 1 11 . 1 1 2 2 ARG HB2 H 1 1.704 0.005 . 1 . . . . 2 ARG HB2 . 6608 1 12 . 1 1 2 2 ARG HB3 H 1 1.704 0.005 . 1 . . . . 2 ARG HB3 . 6608 1 13 . 1 1 2 2 ARG HG2 H 1 1.541 0.005 . 2 . . . . 2 ARG HG2 . 6608 1 14 . 1 1 2 2 ARG HG3 H 1 1.593 0.005 . 2 . . . . 2 ARG HG3 . 6608 1 15 . 1 1 2 2 ARG HD2 H 1 3.112 0.005 . 1 . . . . 2 ARG HD2 . 6608 1 16 . 1 1 2 2 ARG HD3 H 1 3.112 0.005 . 1 . . . . 2 ARG HD3 . 6608 1 17 . 1 1 2 2 ARG HE H 1 7.112 0.005 . . . . . . 2 ARG HE . 6608 1 18 . 1 1 3 3 TRP H H 1 8.787 0.005 . . . . . . 3 TRP H . 6608 1 19 . 1 1 3 3 TRP HA H 1 4.852 0.005 . . . . . . 3 TRP HA . 6608 1 20 . 1 1 3 3 TRP HB2 H 1 3.217 0.005 . 2 . . . . 3 TRP HB2 . 6608 1 21 . 1 1 3 3 TRP HB3 H 1 3.297 0.005 . 2 . . . . 3 TRP HB3 . 6608 1 22 . 1 1 3 3 TRP HD1 H 1 7.214 0.005 . . . . . . 3 TRP HD1 . 6608 1 23 . 1 1 3 3 TRP HE1 H 1 10.092 0.005 . . . . . . 3 TRP HE1 . 6608 1 24 . 1 1 3 3 TRP HZ2 H 1 7.405 0.005 . . . . . . 3 TRP HZ2 . 6608 1 25 . 1 1 3 3 TRP HH2 H 1 7.132 0.005 . . . . . . 3 TRP HH2 . 6608 1 26 . 1 1 4 4 CYS H H 1 8.324 0.005 . . . . . . 4 CYS H . 6608 1 27 . 1 1 4 4 CYS HA H 1 5.464 0.005 . . . . . . 4 CYS HA . 6608 1 28 . 1 1 4 4 CYS HB2 H 1 2.550 0.005 . . . . . . 4 CYS HB2 . 6608 1 29 . 1 1 4 4 CYS HB3 H 1 2.958 0.005 . . . . . . 4 CYS HB3 . 6608 1 30 . 1 1 5 5 PHE H H 1 8.752 0.005 . . . . . . 5 PHE H . 6608 1 31 . 1 1 5 5 PHE HA H 1 4.763 0.005 . . . . . . 5 PHE HA . 6608 1 32 . 1 1 5 5 PHE HB2 H 1 2.946 0.005 . 2 . . . . 5 PHE HB2 . 6608 1 33 . 1 1 5 5 PHE HB3 H 1 3.017 0.005 . 2 . . . . 5 PHE HB3 . 6608 1 34 . 1 1 5 5 PHE HD1 H 1 6.876 0.005 . 1 . . . . 5 PHE HD1 . 6608 1 35 . 1 1 5 5 PHE HD2 H 1 6.876 0.005 . 1 . . . . 5 PHE HD2 . 6608 1 36 . 1 1 5 5 PHE HE1 H 1 7.078 0.005 . 1 . . . . 5 PHE HE1 . 6608 1 37 . 1 1 5 5 PHE HE2 H 1 7.078 0.005 . 1 . . . . 5 PHE HE2 . 6608 1 38 . 1 1 5 5 PHE HZ H 1 7.620 0.005 . . . . . . 5 PHE HZ . 6608 1 39 . 1 1 6 6 ARG H H 1 8.572 0.005 . . . . . . 6 ARG H . 6608 1 40 . 1 1 6 6 ARG HA H 1 4.722 0.005 . . . . . . 6 ARG HA . 6608 1 41 . 1 1 6 6 ARG HD2 H 1 3.075 0.005 . 1 . . . . 6 ARG HD2 . 6608 1 42 . 1 1 6 6 ARG HD3 H 1 3.075 0.005 . 1 . . . . 6 ARG HD3 . 6608 1 43 . 1 1 7 7 VAL H H 1 8.812 0.005 . . . . . . 7 VAL H . 6608 1 44 . 1 1 7 7 VAL HA H 1 4.159 0.005 . . . . . . 7 VAL HA . 6608 1 45 . 1 1 7 7 VAL HB H 1 1.368 0.005 . . . . . . 7 VAL HB . 6608 1 46 . 1 1 7 7 VAL HG11 H 1 0.740 0.005 . 2 . . . . 7 VAL HG1 . 6608 1 47 . 1 1 7 7 VAL HG12 H 1 0.740 0.005 . 2 . . . . 7 VAL HG1 . 6608 1 48 . 1 1 7 7 VAL HG13 H 1 0.740 0.005 . 2 . . . . 7 VAL HG1 . 6608 1 49 . 1 1 7 7 VAL HG21 H 1 0.765 0.005 . 2 . . . . 7 VAL HG2 . 6608 1 50 . 1 1 7 7 VAL HG22 H 1 0.765 0.005 . 2 . . . . 7 VAL HG2 . 6608 1 51 . 1 1 7 7 VAL HG23 H 1 0.765 0.005 . 2 . . . . 7 VAL HG2 . 6608 1 52 . 1 1 8 8 CYS H H 1 8.532 0.005 . . . . . . 8 CYS H . 6608 1 53 . 1 1 8 8 CYS HA H 1 5.088 0.005 . . . . . . 8 CYS HA . 6608 1 54 . 1 1 8 8 CYS HB2 H 1 2.759 0.005 . . . . . . 8 CYS HB2 . 6608 1 55 . 1 1 8 8 CYS HB3 H 1 2.923 0.005 . . . . . . 8 CYS HB3 . 6608 1 56 . 1 1 9 9 TYR H H 1 8.915 0.005 . . . . . . 9 TYR H . 6608 1 57 . 1 1 9 9 TYR HA H 1 4.760 0.005 . . . . . . 9 TYR HA . 6608 1 58 . 1 1 9 9 TYR HB2 H 1 2.971 0.005 . 2 . . . . 9 TYR HB2 . 6608 1 59 . 1 1 9 9 TYR HB3 H 1 3.073 0.005 . 2 . . . . 9 TYR HB3 . 6608 1 60 . 1 1 9 9 TYR HD1 H 1 7.177 0.005 . 1 . . . . 9 TYR HD1 . 6608 1 61 . 1 1 9 9 TYR HD2 H 1 7.177 0.005 . 1 . . . . 9 TYR HD2 . 6608 1 62 . 1 1 9 9 TYR HE1 H 1 6.824 0.005 . 1 . . . . 9 TYR HE1 . 6608 1 63 . 1 1 9 9 TYR HE2 H 1 6.824 0.005 . 1 . . . . 9 TYR HE2 . 6608 1 64 . 1 1 10 10 ARG H H 1 8.930 0.005 . . . . . . 10 ARG H . 6608 1 65 . 1 1 10 10 ARG HA H 1 3.898 0.005 . . . . . . 10 ARG HA . 6608 1 66 . 1 1 10 10 ARG HB2 H 1 1.733 0.005 . 2 . . . . 10 ARG HB2 . 6608 1 67 . 1 1 10 10 ARG HB3 H 1 1.887 0.005 . 2 . . . . 10 ARG HB3 . 6608 1 68 . 1 1 10 10 ARG HG2 H 1 1.264 0.005 . 2 . . . . 10 ARG HG2 . 6608 1 69 . 1 1 10 10 ARG HG3 H 1 1.382 0.005 . 2 . . . . 10 ARG HG3 . 6608 1 70 . 1 1 10 10 ARG HD2 H 1 3.104 0.005 . 1 . . . . 10 ARG HD2 . 6608 1 71 . 1 1 10 10 ARG HD3 H 1 3.104 0.005 . 1 . . . . 10 ARG HD3 . 6608 1 72 . 1 1 10 10 ARG HE H 1 7.088 0.005 . . . . . . 10 ARG HE . 6608 1 73 . 1 1 11 11 GLY H H 1 8.500 0.005 . . . . . . 11 GLY H . 6608 1 74 . 1 1 11 11 GLY HA2 H 1 3.596 0.005 . 2 . . . . 11 GLY HA2 . 6608 1 75 . 1 1 11 11 GLY HA3 H 1 4.118 0.005 . 2 . . . . 11 GLY HA3 . 6608 1 76 . 1 1 12 12 ARG H H 1 7.941 0.005 . . . . . . 12 ARG H . 6608 1 77 . 1 1 12 12 ARG HA H 1 4.474 0.005 . . . . . . 12 ARG HA . 6608 1 78 . 1 1 12 12 ARG HB2 H 1 1.605 0.005 . 1 . . . . 12 ARG HB2 . 6608 1 79 . 1 1 12 12 ARG HB3 H 1 1.605 0.005 . 1 . . . . 12 ARG HB3 . 6608 1 80 . 1 1 12 12 ARG HG2 H 1 1.388 0.005 . 1 . . . . 12 ARG HG2 . 6608 1 81 . 1 1 12 12 ARG HG3 H 1 1.388 0.005 . 1 . . . . 12 ARG HG3 . 6608 1 82 . 1 1 12 12 ARG HD2 H 1 3.052 0.005 . 1 . . . . 12 ARG HD2 . 6608 1 83 . 1 1 12 12 ARG HD3 H 1 3.052 0.005 . 1 . . . . 12 ARG HD3 . 6608 1 84 . 1 1 12 12 ARG HE H 1 7.049 0.005 . . . . . . 12 ARG HE . 6608 1 85 . 1 1 13 13 PHE H H 1 8.042 0.005 . . . . . . 13 PHE H . 6608 1 86 . 1 1 13 13 PHE HA H 1 4.702 0.005 . . . . . . 13 PHE HA . 6608 1 87 . 1 1 13 13 PHE HB2 H 1 3.218 0.005 . 1 . . . . 13 PHE HB2 . 6608 1 88 . 1 1 13 13 PHE HB3 H 1 3.218 0.005 . 1 . . . . 13 PHE HB3 . 6608 1 89 . 1 1 13 13 PHE HD1 H 1 7.289 0.005 . 1 . . . . 13 PHE HD1 . 6608 1 90 . 1 1 13 13 PHE HD2 H 1 7.289 0.005 . 1 . . . . 13 PHE HD2 . 6608 1 91 . 1 1 13 13 PHE HE1 H 1 7.341 0.005 . 1 . . . . 13 PHE HE1 . 6608 1 92 . 1 1 13 13 PHE HE2 H 1 7.341 0.005 . 1 . . . . 13 PHE HE2 . 6608 1 93 . 1 1 14 14 CYS H H 1 8.442 0.005 . . . . . . 14 CYS H . 6608 1 94 . 1 1 14 14 CYS HA H 1 5.534 0.005 . . . . . . 14 CYS HA . 6608 1 95 . 1 1 14 14 CYS HB2 H 1 2.581 0.005 . 2 . . . . 14 CYS HB2 . 6608 1 96 . 1 1 14 14 CYS HB3 H 1 3.029 0.005 . 2 . . . . 14 CYS HB3 . 6608 1 97 . 1 1 15 15 TYR H H 1 9.085 0.005 . . . . . . 15 TYR H . 6608 1 98 . 1 1 15 15 TYR HA H 1 4.829 0.005 . . . . . . 15 TYR HA . 6608 1 99 . 1 1 15 15 TYR HB2 H 1 2.971 0.005 . 2 . . . . 15 TYR HB2 . 6608 1 100 . 1 1 15 15 TYR HB3 H 1 3.052 0.005 . 2 . . . . 15 TYR HB3 . 6608 1 101 . 1 1 15 15 TYR HD1 H 1 7.017 0.005 . 1 . . . . 15 TYR HD1 . 6608 1 102 . 1 1 15 15 TYR HD2 H 1 7.017 0.005 . 1 . . . . 15 TYR HD2 . 6608 1 103 . 1 1 15 15 TYR HE1 H 1 6.679 0.005 . 1 . . . . 15 TYR HE1 . 6608 1 104 . 1 1 15 15 TYR HE2 H 1 6.679 0.005 . 1 . . . . 15 TYR HE2 . 6608 1 105 . 1 1 16 16 ARG H H 1 8.557 0.005 . . . . . . 16 ARG H . 6608 1 106 . 1 1 16 16 ARG HA H 1 4.708 0.005 . . . . . . 16 ARG HA . 6608 1 107 . 1 1 17 17 LYS H H 1 8.712 0.005 . . . . . . 17 LYS H . 6608 1 108 . 1 1 17 17 LYS HA H 1 4.489 0.005 . . . . . . 17 LYS HA . 6608 1 109 . 1 1 17 17 LYS HB2 H 1 1.299 0.005 . 2 . . . . 17 LYS HB2 . 6608 1 110 . 1 1 17 17 LYS HB3 H 1 1.402 0.005 . 2 . . . . 17 LYS HB3 . 6608 1 111 . 1 1 18 18 CYS H H 1 8.630 0.005 . . . . . . 18 CYS H . 6608 1 112 . 1 1 18 18 CYS HA H 1 5.406 0.005 . . . . . . 18 CYS HA . 6608 1 113 . 1 1 18 18 CYS HB2 H 1 2.783 0.005 . 2 . . . . 18 CYS HB2 . 6608 1 114 . 1 1 18 18 CYS HB3 H 1 2.936 0.005 . 2 . . . . 18 CYS HB3 . 6608 1 115 . 1 1 19 19 AAR H H 1 8.871 0.005 . . . . . . 19 ARG_NH2 H . 6608 1 116 . 1 1 19 19 AAR HA H 1 4.509 0.005 . . . . . . 19 ARG_NH2 HA . 6608 1 117 . 1 1 19 19 AAR HB2 H 1 1.771 0.005 . 2 . . . . 19 ARG_NH2 HB2 . 6608 1 118 . 1 1 19 19 AAR HB3 H 1 1.933 0.005 . 2 . . . . 19 ARG_NH2 HB3 . 6608 1 119 . 1 1 19 19 AAR HG2 H 1 1.730 0.005 . 1 . . . . 19 ARG_NH2 HG2 . 6608 1 120 . 1 1 19 19 AAR HG3 H 1 1.730 0.005 . 1 . . . . 19 ARG_NH2 HG3 . 6608 1 121 . 1 1 19 19 AAR HD2 H 1 3.194 0.005 . 1 . . . . 19 ARG_NH2 HD2 . 6608 1 122 . 1 1 19 19 AAR HD3 H 1 3.194 0.005 . 1 . . . . 19 ARG_NH2 HD3 . 6608 1 123 . 1 1 19 19 AAR HE H 1 7.189 0.005 . . . . . . 19 ARG_NH2 HE . 6608 1 124 . 1 1 19 19 AAR HT1 H 1 7.304 0.005 . 1 . . . . 19 ARG_NH2 HT1 . 6608 1 125 . 1 1 19 19 AAR HT2 H 1 7.827 0.005 . 1 . . . . 19 ARG_NH2 HT2 . 6608 1 stop_ save_