################################### # 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 6839 _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 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 $sample_1 isotropic 6839 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 3.969 0.01 . 1 . . . . 1 ARG HA . 6839 1 2 . 1 1 1 1 ARG HB2 H 1 1.779 0.01 . 1 . . . . 1 ARG HB2 . 6839 1 3 . 1 1 1 1 ARG HB3 H 1 1.779 0.01 . 1 . . . . 1 ARG HB3 . 6839 1 4 . 1 1 1 1 ARG HG2 H 1 1.391 0.01 . 2 . . . . 1 ARG HG2 . 6839 1 5 . 1 1 1 1 ARG HG3 H 1 1.470 0.01 . 2 . . . . 1 ARG HG3 . 6839 1 6 . 1 1 1 1 ARG HD2 H 1 2.953 0.01 . 1 . . . . 1 ARG HD2 . 6839 1 7 . 1 1 1 1 ARG HD3 H 1 2.953 0.01 . 1 . . . . 1 ARG HD3 . 6839 1 8 . 1 1 2 2 ARG H H 1 8.562 0.01 . 1 . . . . 2 ARG H . 6839 1 9 . 1 1 2 2 ARG HA H 1 4.526 0.01 . 1 . . . . 2 ARG HA . 6839 1 10 . 1 1 2 2 ARG HB2 H 1 1.669 0.01 . 1 . . . . 2 ARG HB2 . 6839 1 11 . 1 1 2 2 ARG HB3 H 1 1.669 0.01 . 1 . . . . 2 ARG HB3 . 6839 1 12 . 1 1 2 2 ARG HG2 H 1 1.491 0.01 . 2 . . . . 2 ARG HG2 . 6839 1 13 . 1 1 2 2 ARG HG3 H 1 1.559 0.01 . 2 . . . . 2 ARG HG3 . 6839 1 14 . 1 1 2 2 ARG HD2 H 1 3.072 0.01 . 1 . . . . 2 ARG HD2 . 6839 1 15 . 1 1 2 2 ARG HD3 H 1 3.072 0.01 . 1 . . . . 2 ARG HD3 . 6839 1 16 . 1 1 2 2 ARG HE H 1 7.148 0.01 . 1 . . . . 2 ARG HE . 6839 1 17 . 1 1 3 3 TRP H H 1 8.615 0.01 . 1 . . . . 3 TRP H . 6839 1 18 . 1 1 3 3 TRP HA H 1 4.710 0.01 . 1 . . . . 3 TRP HA . 6839 1 19 . 1 1 3 3 TRP HB2 H 1 3.189 0.01 . 1 . . . . 3 TRP HB2 . 6839 1 20 . 1 1 3 3 TRP HB3 H 1 3.189 0.01 . 1 . . . . 3 TRP HB3 . 6839 1 21 . 1 1 3 3 TRP HD1 H 1 7.214 0.01 . 1 . . . . 3 TRP HD1 . 6839 1 22 . 1 1 3 3 TRP HE1 H 1 10.431 0.01 . 1 . . . . 3 TRP HE1 . 6839 1 23 . 1 1 3 3 TRP HZ2 H 1 7.378 0.01 . 1 . . . . 3 TRP HZ2 . 6839 1 24 . 1 1 4 4 CYS H H 1 8.218 0.01 . 1 . . . . 4 CYS H . 6839 1 25 . 1 1 4 4 CYS HA H 1 5.353 0.01 . 1 . . . . 4 CYS HA . 6839 1 26 . 1 1 4 4 CYS HB2 H 1 2.596 0.01 . 2 . . . . 4 CYS HB2 . 6839 1 27 . 1 1 4 4 CYS HB3 H 1 2.932 0.01 . 2 . . . . 4 CYS HB3 . 6839 1 28 . 1 1 5 5 PHE H H 1 8.562 0.01 . 1 . . . . 5 PHE H . 6839 1 29 . 1 1 5 5 PHE HA H 1 4.790 0.01 . 1 . . . . 5 PHE HA . 6839 1 30 . 1 1 5 5 PHE HB2 H 1 2.948 0.01 . 1 . . . . 5 PHE HB2 . 6839 1 31 . 1 1 5 5 PHE HB3 H 1 2.948 0.01 . 1 . . . . 5 PHE HB3 . 6839 1 32 . 1 1 5 5 PHE HD1 H 1 7.052 0.01 . 1 . . . . 5 PHE HD1 . 6839 1 33 . 1 1 5 5 PHE HD2 H 1 7.052 0.01 . 1 . . . . 5 PHE HD2 . 6839 1 34 . 1 1 5 5 PHE HE1 H 1 7.097 0.01 . 1 . . . . 5 PHE HE1 . 6839 1 35 . 1 1 5 5 PHE HE2 H 1 7.097 0.01 . 1 . . . . 5 PHE HE2 . 6839 1 36 . 1 1 6 6 ARG H H 1 8.312 0.01 . 1 . . . . 6 ARG H . 6839 1 37 . 1 1 6 6 ARG HA H 1 5.072 0.01 . 1 . . . . 6 ARG HA . 6839 1 38 . 1 1 6 6 ARG HB2 H 1 1.681 0.01 . 1 . . . . 6 ARG HB2 . 6839 1 39 . 1 1 6 6 ARG HB3 H 1 1.681 0.01 . 1 . . . . 6 ARG HB3 . 6839 1 40 . 1 1 6 6 ARG HG2 H 1 1.370 0.01 . 2 . . . . 6 ARG HG2 . 6839 1 41 . 1 1 6 6 ARG HG3 H 1 1.495 0.01 . 2 . . . . 6 ARG HG3 . 6839 1 42 . 1 1 6 6 ARG HD2 H 1 3.019 0.01 . 1 . . . . 6 ARG HD2 . 6839 1 43 . 1 1 6 6 ARG HD3 H 1 3.019 0.01 . 1 . . . . 6 ARG HD3 . 6839 1 44 . 1 1 6 6 ARG HE H 1 7.200 0.01 . 1 . . . . 6 ARG HE . 6839 1 45 . 1 1 7 7 VAL H H 1 8.658 0.01 . 1 . . . . 7 VAL H . 6839 1 46 . 1 1 7 7 VAL HA H 1 4.454 0.01 . 1 . . . . 7 VAL HA . 6839 1 47 . 1 1 7 7 VAL HB H 1 1.939 0.01 . 1 . . . . 7 VAL HB . 6839 1 48 . 1 1 7 7 VAL HG11 H 1 0.971 0.01 . 1 . . . . 7 VAL HG11 . 6839 1 49 . 1 1 7 7 VAL HG12 H 1 0.971 0.01 . 1 . . . . 7 VAL HG12 . 6839 1 50 . 1 1 7 7 VAL HG13 H 1 0.971 0.01 . 1 . . . . 7 VAL HG13 . 6839 1 51 . 1 1 7 7 VAL HG21 H 1 0.971 0.01 . 1 . . . . 7 VAL HG21 . 6839 1 52 . 1 1 7 7 VAL HG22 H 1 0.971 0.01 . 1 . . . . 7 VAL HG22 . 6839 1 53 . 1 1 7 7 VAL HG23 H 1 0.971 0.01 . 1 . . . . 7 VAL HG23 . 6839 1 54 . 1 1 8 8 CYS H H 1 8.578 0.01 . 1 . . . . 8 CYS H . 6839 1 55 . 1 1 8 8 CYS HA H 1 5.448 0.01 . 1 . . . . 8 CYS HA . 6839 1 56 . 1 1 8 8 CYS HB2 H 1 2.579 0.01 . 2 . . . . 8 CYS HB2 . 6839 1 57 . 1 1 8 8 CYS HB3 H 1 3.008 0.01 . 2 . . . . 8 CYS HB3 . 6839 1 58 . 1 1 9 9 TYR H H 1 8.872 0.01 . 1 . . . . 9 TYR H . 6839 1 59 . 1 1 9 9 TYR HA H 1 4.778 0.01 . 1 . . . . 9 TYR HA . 6839 1 60 . 1 1 9 9 TYR HB2 H 1 2.865 0.01 . 1 . . . . 9 TYR HB2 . 6839 1 61 . 1 1 9 9 TYR HB3 H 1 2.865 0.01 . 1 . . . . 9 TYR HB3 . 6839 1 62 . 1 1 9 9 TYR HD1 H 1 7.045 0.01 . 1 . . . . 9 TYR HD1 . 6839 1 63 . 1 1 9 9 TYR HD2 H 1 7.045 0.01 . 1 . . . . 9 TYR HD2 . 6839 1 64 . 1 1 9 9 TYR HE1 H 1 6.768 0.01 . 1 . . . . 9 TYR HE1 . 6839 1 65 . 1 1 9 9 TYR HE2 H 1 6.768 0.01 . 1 . . . . 9 TYR HE2 . 6839 1 66 . 1 1 10 10 ARG H H 1 9.094 0.01 . 1 . . . . 10 ARG H . 6839 1 67 . 1 1 10 10 ARG HA H 1 3.712 0.01 . 1 . . . . 10 ARG HA . 6839 1 68 . 1 1 10 10 ARG HB2 H 1 1.451 0.01 . 2 . . . . 10 ARG HB2 . 6839 1 69 . 1 1 10 10 ARG HB3 H 1 1.860 0.01 . 2 . . . . 10 ARG HB3 . 6839 1 70 . 1 1 10 10 ARG HG2 H 1 0.867 0.01 . 2 . . . . 10 ARG HG2 . 6839 1 71 . 1 1 10 10 ARG HG3 H 1 1.099 0.01 . 2 . . . . 10 ARG HG3 . 6839 1 72 . 1 1 10 10 ARG HD2 H 1 2.955 0.01 . 1 . . . . 10 ARG HD2 . 6839 1 73 . 1 1 10 10 ARG HD3 H 1 2.955 0.01 . 1 . . . . 10 ARG HD3 . 6839 1 74 . 1 1 10 10 ARG HE H 1 7.174 0.01 . 1 . . . . 10 ARG HE . 6839 1 75 . 1 1 11 11 GLY H H 1 8.276 0.01 . 1 . . . . 11 GLY H . 6839 1 76 . 1 1 11 11 GLY HA2 H 1 3.541 0.01 . 2 . . . . 11 GLY HA2 . 6839 1 77 . 1 1 11 11 GLY HA3 H 1 4.009 0.01 . 2 . . . . 11 GLY HA3 . 6839 1 78 . 1 1 12 12 ARG H H 1 7.941 0.01 . 1 . . . . 12 ARG H . 6839 1 79 . 1 1 12 12 ARG HA H 1 4.382 0.01 . 1 . . . . 12 ARG HA . 6839 1 80 . 1 1 12 12 ARG HB2 H 1 1.509 0.01 . 1 . . . . 12 ARG HB2 . 6839 1 81 . 1 1 12 12 ARG HB3 H 1 1.509 0.01 . 1 . . . . 12 ARG HB3 . 6839 1 82 . 1 1 12 12 ARG HG2 H 1 1.277 0.01 . 2 . . . . 12 ARG HG2 . 6839 1 83 . 1 1 12 12 ARG HG3 H 1 1.208 0.01 . 2 . . . . 12 ARG HG3 . 6839 1 84 . 1 1 12 12 ARG HD2 H 1 2.987 0.01 . 1 . . . . 12 ARG HD2 . 6839 1 85 . 1 1 12 12 ARG HD3 H 1 2.987 0.01 . 1 . . . . 12 ARG HD3 . 6839 1 86 . 1 1 12 12 ARG HE H 1 7.247 0.01 . 1 . . . . 12 ARG HE . 6839 1 87 . 1 1 13 13 PHE H H 1 7.624 0.01 . 1 . . . . 13 PHE H . 6839 1 88 . 1 1 13 13 PHE HA H 1 4.811 0.01 . 1 . . . . 13 PHE HA . 6839 1 89 . 1 1 13 13 PHE HB2 H 1 3.175 0.01 . 2 . . . . 13 PHE HB2 . 6839 1 90 . 1 1 13 13 PHE HB3 H 1 3.250 0.01 . 2 . . . . 13 PHE HB3 . 6839 1 91 . 1 1 14 14 CYS H H 1 8.394 0.01 . 1 . . . . 14 CYS H . 6839 1 92 . 1 1 14 14 CYS HA H 1 5.594 0.01 . 1 . . . . 14 CYS HA . 6839 1 93 . 1 1 14 14 CYS HB2 H 1 2.578 0.01 . 2 . . . . 14 CYS HB2 . 6839 1 94 . 1 1 14 14 CYS HB3 H 1 2.964 0.01 . 2 . . . . 14 CYS HB3 . 6839 1 95 . 1 1 15 15 TYR H H 1 9.065 0.01 . 1 . . . . 15 TYR H . 6839 1 96 . 1 1 15 15 TYR HA H 1 4.691 0.01 . 1 . . . . 15 TYR HA . 6839 1 97 . 1 1 15 15 TYR HB2 H 1 2.801 0.01 . 2 . . . . 15 TYR HB2 . 6839 1 98 . 1 1 15 15 TYR HB3 H 1 2.890 0.01 . 2 . . . . 15 TYR HB3 . 6839 1 99 . 1 1 15 15 TYR HD1 H 1 6.953 0.01 . 1 . . . . 15 TYR HD1 . 6839 1 100 . 1 1 15 15 TYR HD2 H 1 6.953 0.01 . 1 . . . . 15 TYR HD2 . 6839 1 101 . 1 1 15 15 TYR HE1 H 1 6.672 0.01 . 1 . . . . 15 TYR HE1 . 6839 1 102 . 1 1 15 15 TYR HE2 H 1 6.672 0.01 . 1 . . . . 15 TYR HE2 . 6839 1 103 . 1 1 16 16 ARG H H 1 7.943 0.01 . 1 . . . . 16 ARG H . 6839 1 104 . 1 1 16 16 ARG HA H 1 4.947 0.01 . 1 . . . . 16 ARG HA . 6839 1 105 . 1 1 16 16 ARG HB2 H 1 1.573 0.01 . 2 . . . . 16 ARG HB2 . 6839 1 106 . 1 1 16 16 ARG HB3 H 1 1.442 0.01 . 2 . . . . 16 ARG HB3 . 6839 1 107 . 1 1 16 16 ARG HG2 H 1 1.280 0.01 . 2 . . . . 16 ARG HG2 . 6839 1 108 . 1 1 16 16 ARG HG3 H 1 1.365 0.01 . 2 . . . . 16 ARG HG3 . 6839 1 109 . 1 1 16 16 ARG HD2 H 1 2.997 0.01 . 1 . . . . 16 ARG HD2 . 6839 1 110 . 1 1 16 16 ARG HD3 H 1 2.997 0.01 . 1 . . . . 16 ARG HD3 . 6839 1 111 . 1 1 17 17 LYS H H 1 8.203 0.01 . 1 . . . . 17 LYS H . 6839 1 112 . 1 1 17 17 LYS HA H 1 4.406 0.01 . 1 . . . . 17 LYS HA . 6839 1 113 . 1 1 17 17 LYS HB2 H 1 1.486 0.01 . 1 . . . . 17 LYS HB2 . 6839 1 114 . 1 1 17 17 LYS HB3 H 1 1.486 0.01 . 1 . . . . 17 LYS HB3 . 6839 1 115 . 1 1 18 18 CYS H H 1 8.558 0.01 . 1 . . . . 18 CYS H . 6839 1 116 . 1 1 18 18 CYS HA H 1 5.434 0.01 . 1 . . . . 18 CYS HA . 6839 1 117 . 1 1 18 18 CYS HB2 H 1 2.787 0.01 . 2 . . . . 18 CYS HB2 . 6839 1 118 . 1 1 18 18 CYS HB3 H 1 2.934 0.01 . 2 . . . . 18 CYS HB3 . 6839 1 119 . 1 1 19 19 AAR H H 1 8.725 0.01 . 1 . . . . 19 ARG H . 6839 1 120 . 1 1 19 19 AAR HA H 1 4.394 0.01 . 1 . . . . 19 ARG HA . 6839 1 121 . 1 1 19 19 AAR HB2 H 1 1.630 0.01 . 1 . . . . 19 ARG HB2 . 6839 1 122 . 1 1 19 19 AAR HB3 H 1 1.630 0.01 . 1 . . . . 19 ARG HB3 . 6839 1 123 . 1 1 19 19 AAR HG2 H 1 1.865 0.01 . 1 . . . . 19 ARG HG2 . 6839 1 124 . 1 1 19 19 AAR HG3 H 1 1.865 0.01 . 1 . . . . 19 ARG HG3 . 6839 1 125 . 1 1 19 19 AAR HD2 H 1 3.152 0.01 . 1 . . . . 19 ARG HD2 . 6839 1 126 . 1 1 19 19 AAR HD3 H 1 3.152 0.01 . 1 . . . . 19 ARG HD3 . 6839 1 127 . 1 1 19 19 AAR HE H 1 6.881 0.01 . 1 . . . . 19 ARG HE . 6839 1 128 . 1 1 19 19 AAR HT1 H 1 7.152 0.01 . 2 . . . . 19 ARG_NH2 HT1 . 6839 1 129 . 1 1 19 19 AAR HT2 H 1 7.911 0.01 . 2 . . . . 19 ARG_NH2 HT2 . 6839 1 stop_ save_