################################### # 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 15042 _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 '1H NOESY' . . . 15042 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 VAL HA H 1 3.658 . . . . . . . 1 VAL HA . 15042 1 2 . 1 1 1 1 VAL HB H 1 2.083 . . . . . . . 1 VAL HB . 15042 1 3 . 1 1 1 1 VAL HG11 H 1 0.921 . . . . . . . 1 VAL HG1 . 15042 1 4 . 1 1 1 1 VAL HG12 H 1 0.921 . . . . . . . 1 VAL HG1 . 15042 1 5 . 1 1 1 1 VAL HG13 H 1 0.921 . . . . . . . 1 VAL HG1 . 15042 1 6 . 1 1 2 2 ARG H H 1 8.188 . . . . . . . 2 ARG H . 15042 1 7 . 1 1 2 2 ARG HA H 1 4.254 . . . . . . . 2 ARG HA . 15042 1 8 . 1 1 2 2 ARG HB2 H 1 1.616 . . . . . . . 2 ARG HB2 . 15042 1 9 . 1 1 2 2 ARG HB3 H 1 1.581 . . . . . . . 2 ARG HB3 . 15042 1 10 . 1 1 2 2 ARG HG2 H 1 1.455 . . . . . . . 2 ARG HG2 . 15042 1 11 . 1 1 2 2 ARG HG3 H 1 1.414 . . . . . . . 2 ARG HG3 . 15042 1 12 . 1 1 2 2 ARG HD2 H 1 3.030 . . . . . . . 2 ARG HD2 . 15042 1 13 . 1 1 2 2 ARG HE H 1 7.259 . . . . . . . 2 ARG HE . 15042 1 14 . 1 1 3 3 ARG H H 1 8.153 . . . . . . . 3 ARG H . 15042 1 15 . 1 1 3 3 ARG HA H 1 4.249 . . . . . . . 3 ARG HA . 15042 1 16 . 1 1 3 3 ARG HB2 H 1 1.681 . . . . . . . 3 ARG HB2 . 15042 1 17 . 1 1 3 3 ARG HB3 H 1 1.573 . . . . . . . 3 ARG HB3 . 15042 1 18 . 1 1 3 3 ARG HG2 H 1 1.505 . . . . . . . 3 ARG HG2 . 15042 1 19 . 1 1 3 3 ARG HG3 H 1 1.454 . . . . . . . 3 ARG HG3 . 15042 1 20 . 1 1 3 3 ARG HD2 H 1 3.115 . . . . . . . 3 ARG HD2 . 15042 1 21 . 1 1 3 3 ARG HE H 1 7.192 . . . . . . . 3 ARG HE . 15042 1 22 . 1 1 4 4 TYR H H 1 7.966 . . . . . . . 4 TYR H . 15042 1 23 . 1 1 4 4 TYR HA H 1 4.241 . . . . . . . 4 TYR HA . 15042 1 24 . 1 1 4 4 TYR HB2 H 1 2.474 . . . . . . . 4 TYR HB2 . 15042 1 25 . 1 1 4 4 TYR HB3 H 1 2.403 . . . . . . . 4 TYR HB3 . 15042 1 26 . 1 1 4 4 TYR HD1 H 1 6.379 . . . . . . . 4 TYR HD1 . 15042 1 27 . 1 1 4 4 TYR HE1 H 1 6.466 . . . . . . . 4 TYR HE1 . 15042 1 28 . 1 1 5 5 PRO HA H 1 4.404 . . . . . . . 5 PRO HA . 15042 1 29 . 1 1 5 5 PRO HB2 H 1 1.779 . . . . . . . 5 PRO HB2 . 15042 1 30 . 1 1 5 5 PRO HB3 H 1 0.171 . . . . . . . 5 PRO HB3 . 15042 1 31 . 1 1 5 5 PRO HG2 H 1 1.518 . . . . . . . 5 PRO HG2 . 15042 1 32 . 1 1 5 5 PRO HG3 H 1 1.014 . . . . . . . 5 PRO HG3 . 15042 1 33 . 1 1 5 5 PRO HD2 H 1 3.405 . . . . . . . 5 PRO HD2 . 15042 1 34 . 1 1 5 5 PRO HD3 H 1 2.890 . . . . . . . 5 PRO HD3 . 15042 1 35 . 1 1 6 6 TRP H H 1 8.531 . . . . . . . 6 TRP H . 15042 1 36 . 1 1 6 6 TRP HA H 1 4.328 . . . . . . . 6 TRP HA . 15042 1 37 . 1 1 6 6 TRP HB2 H 1 3.354 . . . . . . . 6 TRP HB2 . 15042 1 38 . 1 1 6 6 TRP HB3 H 1 3.609 . . . . . . . 6 TRP HB3 . 15042 1 39 . 1 1 6 6 TRP HD1 H 1 7.782 . . . . . . . 6 TRP HD1 . 15042 1 40 . 1 1 6 6 TRP HE1 H 1 11.327 . . . . . . . 6 TRP HE1 . 15042 1 41 . 1 1 6 6 TRP HE3 H 1 7.631 . . . . . . . 6 TRP HE3 . 15042 1 42 . 1 1 6 6 TRP HZ2 H 1 7.591 . . . . . . . 6 TRP HZ2 . 15042 1 43 . 1 1 6 6 TRP HZ3 H 1 7.051 . . . . . . . 6 TRP HZ3 . 15042 1 44 . 1 1 6 6 TRP HH2 H 1 7.133 . . . . . . . 6 TRP HH2 . 15042 1 45 . 1 1 7 7 TRP H H 1 5.861 . . . . . . . 7 TRP H . 15042 1 46 . 1 1 7 7 TRP HA H 1 4.161 . . . . . . . 7 TRP HA . 15042 1 47 . 1 1 7 7 TRP HB2 H 1 3.046 . . . . . . . 7 TRP HB2 . 15042 1 48 . 1 1 7 7 TRP HB3 H 1 1.101 . . . . . . . 7 TRP HB3 . 15042 1 49 . 1 1 7 7 TRP HD1 H 1 5.861 . . . . . . . 7 TRP HD1 . 15042 1 50 . 1 1 7 7 TRP HE1 H 1 10.775 . . . . . . . 7 TRP HE1 . 15042 1 51 . 1 1 7 7 TRP HE3 H 1 7.110 . . . . . . . 7 TRP HE3 . 15042 1 52 . 1 1 7 7 TRP HZ2 H 1 7.379 . . . . . . . 7 TRP HZ2 . 15042 1 53 . 1 1 7 7 TRP HZ3 H 1 7.013 . . . . . . . 7 TRP HZ3 . 15042 1 54 . 1 1 7 7 TRP HH2 H 1 7.136 . . . . . . . 7 TRP HH2 . 15042 1 55 . 1 1 8 8 TRP H H 1 7.312 . . . . . . . 8 TRP H . 15042 1 56 . 1 1 8 8 TRP HA H 1 4.327 . . . . . . . 8 TRP HA . 15042 1 57 . 1 1 8 8 TRP HB2 H 1 3.083 . . . . . . . 8 TRP HB2 . 15042 1 58 . 1 1 8 8 TRP HB3 H 1 2.748 . . . . . . . 8 TRP HB3 . 15042 1 59 . 1 1 8 8 TRP HD1 H 1 6.605 . . . . . . . 8 TRP HD1 . 15042 1 60 . 1 1 8 8 TRP HE1 H 1 10.022 . . . . . . . 8 TRP HE1 . 15042 1 61 . 1 1 8 8 TRP HE3 H 1 7.131 . . . . . . . 8 TRP HE3 . 15042 1 62 . 1 1 8 8 TRP HZ2 H 1 7.370 . . . . . . . 8 TRP HZ2 . 15042 1 63 . 1 1 8 8 TRP HZ3 H 1 6.965 . . . . . . . 8 TRP HZ3 . 15042 1 64 . 1 1 8 8 TRP HH2 H 1 7.066 . . . . . . . 8 TRP HH2 . 15042 1 65 . 1 1 9 9 PRO HA H 1 4.062 . . . . . . . 9 PRO HA . 15042 1 66 . 1 1 9 9 PRO HB2 H 1 2.155 . . . . . . . 9 PRO HB2 . 15042 1 67 . 1 1 9 9 PRO HB3 H 1 1.393 . . . . . . . 9 PRO HB3 . 15042 1 68 . 1 1 9 9 PRO HG2 H 1 1.855 . . . . . . . 9 PRO HG2 . 15042 1 69 . 1 1 9 9 PRO HG3 H 1 1.823 . . . . . . . 9 PRO HG3 . 15042 1 70 . 1 1 9 9 PRO HD2 H 1 3.690 . . . . . . . 9 PRO HD2 . 15042 1 71 . 1 1 9 9 PRO HD3 H 1 3.646 . . . . . . . 9 PRO HD3 . 15042 1 72 . 1 1 10 10 TYR H H 1 7.303 . . . . . . . 10 TYR H . 15042 1 73 . 1 1 10 10 TYR HA H 1 4.206 . . . . . . . 10 TYR HA . 15042 1 74 . 1 1 10 10 TYR HB2 H 1 3.064 . . . . . . . 10 TYR HB2 . 15042 1 75 . 1 1 10 10 TYR HB3 H 1 3.124 . . . . . . . 10 TYR HB3 . 15042 1 76 . 1 1 10 10 TYR HD1 H 1 7.221 . . . . . . . 10 TYR HD1 . 15042 1 77 . 1 1 10 10 TYR HE1 H 1 7.038 . . . . . . . 10 TYR HE1 . 15042 1 78 . 1 1 11 11 LEU H H 1 7.532 . . . . . . . 11 LEU H . 15042 1 79 . 1 1 11 11 LEU HA H 1 4.129 . . . . . . . 11 LEU HA . 15042 1 80 . 1 1 11 11 LEU HB2 H 1 1.535 . . . . . . . 11 LEU HB2 . 15042 1 81 . 1 1 11 11 LEU HB3 H 1 1.454 . . . . . . . 11 LEU HB3 . 15042 1 82 . 1 1 11 11 LEU HG H 1 1.729 . . . . . . . 11 LEU HG . 15042 1 83 . 1 1 11 11 LEU HD11 H 1 0.782 . . . . . . . 11 LEU HD1 . 15042 1 84 . 1 1 11 11 LEU HD12 H 1 0.782 . . . . . . . 11 LEU HD1 . 15042 1 85 . 1 1 11 11 LEU HD13 H 1 0.782 . . . . . . . 11 LEU HD1 . 15042 1 86 . 1 1 12 12 ARG H H 1 7.345 . . . . . . . 12 ARG H . 15042 1 87 . 1 1 12 12 ARG HA H 1 4.089 . . . . . . . 12 ARG HA . 15042 1 88 . 1 1 12 12 ARG HB2 H 1 1.606 . . . . . . . 12 ARG HB2 . 15042 1 89 . 1 1 12 12 ARG HB3 H 1 1.442 . . . . . . . 12 ARG HB3 . 15042 1 90 . 1 1 12 12 ARG HG2 H 1 1.368 . . . . . . . 12 ARG HG2 . 15042 1 91 . 1 1 12 12 ARG HD2 H 1 2.988 . . . . . . . 12 ARG HD2 . 15042 1 92 . 1 1 12 12 ARG HE H 1 7.347 . . . . . . . 12 ARG HE . 15042 1 93 . 1 1 13 13 ARG H H 1 7.880 . . . . . . . 13 ARG H . 15042 1 94 . 1 1 13 13 ARG HA H 1 4.178 . . . . . . . 13 ARG HA . 15042 1 95 . 1 1 13 13 ARG HB2 H 1 1.893 . . . . . . . 13 ARG HB2 . 15042 1 96 . 1 1 13 13 ARG HB3 H 1 1.781 . . . . . . . 13 ARG HB3 . 15042 1 97 . 1 1 13 13 ARG HG2 H 1 1.670 . . . . . . . 13 ARG HG2 . 15042 1 98 . 1 1 13 13 ARG HG3 H 1 1.630 . . . . . . . 13 ARG HG3 . 15042 1 99 . 1 1 13 13 ARG HD2 H 1 3.161 . . . . . . . 13 ARG HD2 . 15042 1 100 . 1 1 13 13 ARG HE H 1 7.440 . . . . . . . 13 ARG HE . 15042 1 101 . 1 1 14 14 NH2 HN1 H 1 6.882 . . . . . . . 14 ARG NH1 . 15042 1 102 . 1 1 14 14 NH2 HN2 H 1 7.483 . . . . . . . 14 ARG NH2 . 15042 1 stop_ save_