################################### # 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 21011 _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 NOESY' 1 $sample_1 isotropic 21011 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21011 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 1 1 LYS HA H 1 3.941 0.002 . 1 . . . . . 1 LYS HA . 21011 1 2 . 1 1 1 1 LYS HB2 H 1 1.804 0.004 . 2 . . . . . 1 LYS HB2 . 21011 1 3 . 1 1 1 1 LYS HB3 H 1 1.643 0.004 . 2 . . . . . 1 LYS HB3 . 21011 1 4 . 1 1 1 1 LYS HG2 H 1 1.313 0.004 . 2 . . . . . 1 LYS HG23 . 21011 1 5 . 1 1 1 1 LYS HG3 H 1 1.313 0.004 . 2 . . . . . 1 LYS HG23 . 21011 1 6 . 1 1 2 2 TRP H H 1 8.611 0.002 . 1 . . . . . 2 TRP H . 21011 1 7 . 1 1 2 2 TRP HA H 1 4.666 0.004 . 1 . . . . . 2 TRP HA . 21011 1 8 . 1 1 2 2 TRP HB2 H 1 3.199 0.003 . 2 . . . . . 2 TRP HB2 . 21011 1 9 . 1 1 2 2 TRP HB3 H 1 2.938 0.002 . 2 . . . . . 2 TRP HB3 . 21011 1 10 . 1 1 2 2 TRP HD1 H 1 7.233 0.001 . 1 . . . . . 2 TRP HD1 . 21011 1 11 . 1 1 2 2 TRP HE1 H 1 10.10 0.002 . 1 . . . . . 2 TRP HE1 . 21011 1 12 . 1 1 2 2 TRP HE3 H 1 7.553 0.002 . 1 . . . . . 2 TRP HE3 . 21011 1 13 . 1 1 2 2 TRP HZ2 H 1 7.463 0.002 . 1 . . . . . 2 TRP HZ2 . 21011 1 14 . 1 1 3 3 PHE H H 1 7.906 0.004 . 1 . . . . . 3 PHE H . 21011 1 15 . 1 1 3 3 PHE HA H 1 4.438 0.003 . 1 . . . . . 3 PHE HA . 21011 1 16 . 1 1 3 3 PHE HB2 H 1 2.945 0.005 . 2 . . . . . 3 PHE HB2 . 21011 1 17 . 1 1 3 3 PHE HB3 H 1 2.826 0.002 . 2 . . . . . 3 PHE HB3 . 21011 1 18 . 1 1 3 3 PHE HD1 H 1 7.292 0.002 . 3 . . . . . 3 PHE HD1 . 21011 1 19 . 1 1 3 3 PHE HE1 H 1 7.148 0.001 . 3 . . . . . 3 PHE HE1 . 21011 1 20 . 1 1 4 4 ARG H H 1 8.009 0.007 . 1 . . . . . 4 ARG H . 21011 1 21 . 1 1 4 4 ARG HA H 1 4.019 0.006 . 1 . . . . . 4 ARG HA . 21011 1 22 . 1 1 4 4 ARG HB2 H 1 1.598 0.000 . 2 . . . . . 4 ARG HB2 . 21011 1 23 . 1 1 4 4 ARG HB3 H 1 1.451 0.003 . 2 . . . . . 4 ARG HB3 . 21011 1 24 . 1 1 4 4 ARG HD2 H 1 3.126 0.009 . 2 . . . . . 4 ARG HD . 21011 1 25 . 1 1 4 4 ARG HD3 H 1 3.126 0.009 . 2 . . . . . 4 ARG HD . 21011 1 26 . 1 1 4 4 ARG HG2 H 1 1.348 0.000 . 2 . . . . . 4 ARG HG . 21011 1 27 . 1 1 4 4 ARG HG3 H 1 1.348 0.000 . 2 . . . . . 4 ARG HG . 21011 1 28 . 1 1 5 5 VAL H H 1 8.075 0.003 . 1 . . . . . 5 VAL H . 21011 1 29 . 1 1 5 5 VAL HA H 1 4.034 0.007 . 1 . . . . . 5 VAL HA . 21011 1 30 . 1 1 5 5 VAL HB H 1 1.946 0.002 . 1 . . . . . 5 VAL HB . 21011 1 31 . 1 1 5 5 VAL HG11 H 1 0.883 0.007 . 2 . . . . . 5 VAL HG12 . 21011 1 32 . 1 1 5 5 VAL HG12 H 1 0.883 0.007 . 2 . . . . . 5 VAL HG12 . 21011 1 33 . 1 1 5 5 VAL HG13 H 1 0.883 0.007 . 2 . . . . . 5 VAL HG12 . 21011 1 34 . 1 1 5 5 VAL HG21 H 1 0.825 0.001 . 2 . . . . . 5 VAL HG . 21011 1 35 . 1 1 5 5 VAL HG22 H 1 0.825 0.001 . 2 . . . . . 5 VAL HG . 21011 1 36 . 1 1 5 5 VAL HG23 H 1 0.825 0.001 . 2 . . . . . 5 VAL HG . 21011 1 37 . 1 1 6 6 TYR H H 1 8.507 0.002 . 1 . . . . . 6 TYR H . 21011 1 38 . 1 1 6 6 TYR HA H 1 4.564 0.004 . 1 . . . . . 6 TYR HA . 21011 1 39 . 1 1 6 6 TYR HB2 H 1 3.134 0.003 . 2 . . . . . 6 TYR HB2 . 21011 1 40 . 1 1 6 6 TYR HB3 H 1 2.935 0.001 . 2 . . . . . 6 TYR HB3 . 21011 1 41 . 1 1 6 6 TYR HD1 H 1 7.094 0.000 . 3 . . . . . 6 TYR HD1 . 21011 1 42 . 1 1 7 7 ARG H H 1 8.328 0.003 . 1 . . . . . 7 ARG H . 21011 1 43 . 1 1 7 7 ARG HA H 1 4.289 0.006 . 1 . . . . . 7 ARG HA . 21011 1 44 . 1 1 7 7 ARG HB2 H 1 1.812 0.004 . 2 . . . . . 7 ARG HB2 . 21011 1 45 . 1 1 7 7 ARG HB3 H 1 1.643 0.005 . 2 . . . . . 7 ARG HB3 . 21011 1 46 . 1 1 7 7 ARG HD2 H 1 3.193 0.003 . 2 . . . . . 7 ARG HD . 21011 1 47 . 1 1 7 7 ARG HD3 H 1 3.193 0.003 . 2 . . . . . 7 ARG HD . 21011 1 48 . 1 1 7 7 ARG HG2 H 1 1.551 0.009 . 2 . . . . . 7 ARG HG . 21011 1 49 . 1 1 7 7 ARG HG3 H 1 1.551 0.009 . 2 . . . . . 7 ARG HG . 21011 1 50 . 1 1 8 8 GLY H H 1 7.784 0.001 . 1 . . . . . 8 GLY H . 21011 1 51 . 1 1 8 8 GLY HA2 H 1 3.866 0.006 . 2 . . . . . 8 GLY HA . 21011 1 52 . 1 1 8 8 GLY HA3 H 1 3.866 0.006 . 2 . . . . . 8 GLY HA . 21011 1 53 . 1 1 9 9 ILE H H 1 7.990 0.003 . 1 . . . . . 9 ILE H . 21011 1 54 . 1 1 9 9 ILE HA H 1 4.140 0.001 . 1 . . . . . 9 ILE HA . 21011 1 55 . 1 1 9 9 ILE HB H 1 1.770 0.004 . 1 . . . . . 9 ILE HB . 21011 1 56 . 1 1 9 9 ILE HD11 H 1 0.823 0.004 . 1 . . . . . 9 ILE HD . 21011 1 57 . 1 1 9 9 ILE HD12 H 1 0.823 0.004 . 1 . . . . . 9 ILE HD . 21011 1 58 . 1 1 9 9 ILE HD13 H 1 0.823 0.004 . 1 . . . . . 9 ILE HD . 21011 1 59 . 1 1 9 9 ILE HG12 H 1 0.871 0.008 . 2 . . . . . 9 ILE HG12 . 21011 1 60 . 1 1 9 9 ILE HG21 H 1 1.322 0.004 . 1 . . . . . 9 ILE HG21 . 21011 1 61 . 1 1 9 9 ILE HG22 H 1 1.104 0.002 . 1 . . . . . 9 ILE HG23 . 21011 1 62 . 1 1 9 9 ILE HG23 H 1 1.104 0.002 . 1 . . . . . 9 ILE HG23 . 21011 1 63 . 1 1 10 10 TYR H H 1 8.361 0.002 . 1 . . . . . 10 TYR H . 21011 1 64 . 1 1 10 10 TYR HA H 1 4.572 0.004 . 1 . . . . . 10 TYR HA . 21011 1 65 . 1 1 10 10 TYR HB2 H 1 3.136 0.009 . 2 . . . . . 10 TYR HB2 . 21011 1 66 . 1 1 10 10 TYR HB3 H 1 2.946 0.002 . 2 . . . . . 10 TYR HB3 . 21011 1 67 . 1 1 10 10 TYR HD1 H 1 7.095 0.006 . 3 . . . . . 10 TYR HD1 . 21011 1 68 . 1 1 11 11 ARG H H 1 8.137 0.003 . 1 . . . . . 11 ARG H . 21011 1 69 . 1 1 11 11 ARG HA H 1 4.274 0.008 . 1 . . . . . 11 ARG HA . 21011 1 70 . 1 1 11 11 ARG HB2 H 1 1.741 0.000 . 2 . . . . . 11 ARG HB2 . 21011 1 71 . 1 1 11 11 ARG HB3 H 1 1.650 0.003 . 2 . . . . . 11 ARG HB3 . 21011 1 72 . 1 1 11 11 ARG HD2 H 1 3.139 0.001 . 2 . . . . . 11 ARG HD . 21011 1 73 . 1 1 11 11 ARG HD3 H 1 3.139 0.001 . 2 . . . . . 11 ARG HD . 21011 1 74 . 1 1 11 11 ARG HG2 H 1 1.534 0.000 . 2 . . . . . 11 ARG HG . 21011 1 75 . 1 1 11 11 ARG HG3 H 1 1.534 0.000 . 2 . . . . . 11 ARG HG . 21011 1 76 . 1 1 11 11 ARG HH11 H 1 7.145 0.000 . 2 . . . . . 11 ARG HH11 . 21011 1 77 . 1 1 12 12 ARG H H 1 8.329 0.005 . 1 . . . . . 12 ARG H . 21011 1 78 . 1 1 12 12 ARG HA H 1 4.222 0.004 . 1 . . . . . 12 ARG HA . 21011 1 79 . 1 1 12 12 ARG HB2 H 1 1.745 0.000 . 2 . . . . . 12 ARG HB2 . 21011 1 80 . 1 1 12 12 ARG HB3 H 1 1.640 0.002 . 2 . . . . . 12 ARG HB3 . 21011 1 81 . 1 1 12 12 ARG HG2 H 1 1.539 0.002 . 2 . . . . . 12 ARG HG . 21011 1 82 . 1 1 12 12 ARG HG3 H 1 1.539 0.002 . 2 . . . . . 12 ARG HG . 21011 1 83 . 1 1 13 13 ARG H H 1 8.439 0.001 . 1 . . . . . 13 ARG H . 21011 1 84 . 1 1 13 13 ARG HA H 1 4.283 0.002 . 1 . . . . . 13 ARG HA . 21011 1 85 . 1 1 13 13 ARG HB2 H 1 1.824 0.007 . 2 . . . . . 13 ARG HB2 . 21011 1 86 . 1 1 13 13 ARG HB3 H 1 1.755 0.001 . 2 . . . . . 13 ARG HB3 . 21011 1 87 . 1 1 13 13 ARG HD2 H 1 3.193 0.001 . 2 . . . . . 13 ARG HD . 21011 1 88 . 1 1 13 13 ARG HD3 H 1 3.193 0.001 . 2 . . . . . 13 ARG HD . 21011 1 89 . 1 1 13 13 ARG HG2 H 1 1.637 0.003 . 2 . . . . . 13 ARG HG . 21011 1 90 . 1 1 13 13 ARG HG3 H 1 1.637 0.003 . 2 . . . . . 13 ARG HG . 21011 1 stop_ save_