################################### # 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 20012 _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 2 '2D 1H-1H NOESY' . . . 20012 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 PRO HA H 1 4.346 . . . . . . . 1 PRO HA . 20012 1 2 . 1 1 1 1 PRO HB2 H 1 1.905 . . . . . . . 1 PRO HB2 . 20012 1 3 . 1 1 1 1 PRO HB3 H 1 2.083 . . . . . . . 1 PRO HB3 . 20012 1 4 . 1 1 1 1 PRO HD2 H 1 3.341 . . . . . . . 1 PRO HD2 . 20012 1 5 . 1 1 1 1 PRO HD3 H 1 3.381 . . . . . . . 1 PRO HD3 . 20012 1 6 . 1 1 1 1 PRO HG2 H 1 1.202 . . . . . . . 1 PRO HG2 . 20012 1 7 . 1 1 1 1 PRO HG3 H 1 1.673 . . . . . . . 1 PRO HG3 . 20012 1 8 . 1 1 2 2 PHE H H 1 8.442 . . . . . . . 2 PHE H . 20012 1 9 . 1 1 2 2 PHE HA H 1 4.691 . . . . . . . 2 PHE HA . 20012 1 10 . 1 1 2 2 PHE HB2 H 1 3.219 . . . . . . . 2 PHE HB2 . 20012 1 11 . 1 1 2 2 PHE HB3 H 1 3.397 . . . . . . . 2 PHE HB3 . 20012 1 12 . 1 1 2 2 PHE HD1 H 1 7.211 . . . . . . . 2 PHE HD1 . 20012 1 13 . 1 1 2 2 PHE HD2 H 1 7.211 . . . . . . . 2 PHE HD2 . 20012 1 14 . 1 1 2 2 PHE HE1 H 1 7.297 . . . . . . . 2 PHE HE1 . 20012 1 15 . 1 1 2 2 PHE HE2 H 1 7.297 . . . . . . . 2 PHE HE2 . 20012 1 16 . 1 1 2 2 PHE HZ H 1 7.297 . . . . . . . 2 PHE HZ . 20012 1 17 . 1 1 3 3 TRP H H 1 7.457 . . . . . . . 3 TRP H . 20012 1 18 . 1 1 3 3 TRP HA H 1 4.494 . . . . . . . 3 TRP HA . 20012 1 19 . 1 1 3 3 TRP HB2 H 1 3.206 . . . . . . . 3 TRP HB2 . 20012 1 20 . 1 1 3 3 TRP HB3 H 1 3.382 . . . . . . . 3 TRP HB3 . 20012 1 21 . 1 1 3 3 TRP HD1 H 1 7.322 . . . . . . . 3 TRP HD1 . 20012 1 22 . 1 1 3 3 TRP HE1 H 1 10.026 . . . . . . . 3 TRP HE1 . 20012 1 23 . 1 1 3 3 TRP HE3 H 1 7.365 . . . . . . . 3 TRP HE3 . 20012 1 24 . 1 1 3 3 TRP HH2 H 1 7.192 . . . . . . . 3 TRP HH2 . 20012 1 25 . 1 1 3 3 TRP HZ2 H 1 7.500 . . . . . . . 3 TRP HZ2 . 20012 1 26 . 1 1 3 3 TRP HZ3 H 1 7.065 . . . . . . . 3 TRP HZ3 . 20012 1 27 . 1 1 4 4 ARG H H 1 7.667 . . . . . . . 4 ARG H . 20012 1 28 . 1 1 4 4 ARG HA H 1 4.052 . . . . . . . 4 ARG HA . 20012 1 29 . 1 1 4 4 ARG HB2 H 1 1.630 . . . . . . . 4 ARG HB2 . 20012 1 30 . 1 1 4 4 ARG HB3 H 1 1.667 . . . . . . . 4 ARG HB3 . 20012 1 31 . 1 1 4 4 ARG HD2 H 1 3.045 . . . . . . . 4 ARG HD2 . 20012 1 32 . 1 1 4 4 ARG HD3 H 1 3.045 . . . . . . . 4 ARG HD3 . 20012 1 33 . 1 1 4 4 ARG HE H 1 7.062 . . . . . . . 4 ARG HE . 20012 1 34 . 1 1 4 4 ARG HG2 H 1 1.025 . . . . . . . 4 ARG HG2 . 20012 1 35 . 1 1 4 4 ARG HG3 H 1 1.179 . . . . . . . 4 ARG HG3 . 20012 1 36 . 1 1 5 5 ILE H H 1 7.472 . . . . . . . 5 ILE H . 20012 1 37 . 1 1 5 5 ILE HA H 1 3.946 . . . . . . . 5 ILE HA . 20012 1 38 . 1 1 5 5 ILE HB H 1 1.949 . . . . . . . 5 ILE HB . 20012 1 39 . 1 1 5 5 ILE HD11 H 1 0.908 . . . . . . . 5 ILE HD1 . 20012 1 40 . 1 1 5 5 ILE HD12 H 1 0.908 . . . . . . . 5 ILE HD1 . 20012 1 41 . 1 1 5 5 ILE HD13 H 1 0.908 . . . . . . . 5 ILE HD1 . 20012 1 42 . 1 1 5 5 ILE HG12 H 1 1.212 . . . . . . . 5 ILE HG12 . 20012 1 43 . 1 1 5 5 ILE HG13 H 1 1.608 . . . . . . . 5 ILE HG13 . 20012 1 44 . 1 1 5 5 ILE HG21 H 1 0.946 . . . . . . . 5 ILE HG2 . 20012 1 45 . 1 1 5 5 ILE HG22 H 1 0.946 . . . . . . . 5 ILE HG2 . 20012 1 46 . 1 1 5 5 ILE HG23 H 1 0.946 . . . . . . . 5 ILE HG2 . 20012 1 47 . 1 1 6 6 ARG H H 1 7.936 . . . . . . . 6 ARG H . 20012 1 48 . 1 1 6 6 ARG HA H 1 4.296 . . . . . . . 6 ARG HA . 20012 1 49 . 1 1 6 6 ARG HB2 H 1 1.789 . . . . . . . 6 ARG HB2 . 20012 1 50 . 1 1 6 6 ARG HB3 H 1 1.936 . . . . . . . 6 ARG HB3 . 20012 1 51 . 1 1 6 6 ARG HD2 H 1 3.250 . . . . . . . 6 ARG HD2 . 20012 1 52 . 1 1 6 6 ARG HD3 H 1 3.250 . . . . . . . 6 ARG HD3 . 20012 1 53 . 1 1 6 6 ARG HE H 1 7.206 . . . . . . . 6 ARG HE . 20012 1 54 . 1 1 6 6 ARG HG2 H 1 1.710 . . . . . . . 6 ARG HG2 . 20012 1 55 . 1 1 6 6 ARG HG3 H 1 1.710 . . . . . . . 6 ARG HG3 . 20012 1 56 . 1 1 7 7 ILE H H 1 7.829 . . . . . . . 7 ILE H . 20012 1 57 . 1 1 7 7 ILE HA H 1 4.071 . . . . . . . 7 ILE HA . 20012 1 58 . 1 1 7 7 ILE HB H 1 2.018 . . . . . . . 7 ILE HB . 20012 1 59 . 1 1 7 7 ILE HD11 H 1 0.958 . . . . . . . 7 ILE HD1 . 20012 1 60 . 1 1 7 7 ILE HD12 H 1 0.958 . . . . . . . 7 ILE HD1 . 20012 1 61 . 1 1 7 7 ILE HD13 H 1 0.958 . . . . . . . 7 ILE HD1 . 20012 1 62 . 1 1 7 7 ILE HG12 H 1 1.334 . . . . . . . 7 ILE HG12 . 20012 1 63 . 1 1 7 7 ILE HG13 H 1 1.642 . . . . . . . 7 ILE HG13 . 20012 1 64 . 1 1 7 7 ILE HG21 H 1 0.987 . . . . . . . 7 ILE HG2 . 20012 1 65 . 1 1 7 7 ILE HG22 H 1 0.987 . . . . . . . 7 ILE HG2 . 20012 1 66 . 1 1 7 7 ILE HG23 H 1 0.987 . . . . . . . 7 ILE HG2 . 20012 1 67 . 1 1 8 8 ARG H H 1 7.804 . . . . . . . 8 ARG H . 20012 1 68 . 1 1 8 8 ARG HA H 1 4.271 . . . . . . . 8 ARG HA . 20012 1 69 . 1 1 8 8 ARG HB2 H 1 1.907 . . . . . . . 8 ARG HB2 . 20012 1 70 . 1 1 8 8 ARG HB3 H 1 1.993 . . . . . . . 8 ARG HB3 . 20012 1 71 . 1 1 8 8 ARG HD2 H 1 3.247 . . . . . . . 8 ARG HD2 . 20012 1 72 . 1 1 8 8 ARG HD3 H 1 3.247 . . . . . . . 8 ARG HD3 . 20012 1 73 . 1 1 8 8 ARG HE H 1 7.206 . . . . . . . 8 ARG HE . 20012 1 74 . 1 1 8 8 ARG HG2 H 1 1.742 . . . . . . . 8 ARG HG2 . 20012 1 75 . 1 1 8 8 ARG HG3 H 1 1.742 . . . . . . . 8 ARG HG3 . 20012 1 76 . 1 1 9 9 ARG H H 1 7.962 . . . . . . . 9 ARG H . 20012 1 77 . 1 1 9 9 ARG HA H 1 4.269 . . . . . . . 9 ARG HA . 20012 1 78 . 1 1 9 9 ARG HB2 H 1 1.827 . . . . . . . 9 ARG HB2 . 20012 1 79 . 1 1 9 9 ARG HB3 H 1 1.985 . . . . . . . 9 ARG HB3 . 20012 1 80 . 1 1 9 9 ARG HD2 H 1 3.217 . . . . . . . 9 ARG HD2 . 20012 1 81 . 1 1 9 9 ARG HD3 H 1 3.217 . . . . . . . 9 ARG HD3 . 20012 1 82 . 1 1 9 9 ARG HE H 1 7.150 . . . . . . . 9 ARG HE . 20012 1 83 . 1 1 9 9 ARG HG2 H 1 1.733 . . . . . . . 9 ARG HG2 . 20012 1 84 . 1 1 9 9 ARG HG3 H 1 1.733 . . . . . . . 9 ARG HG3 . 20012 1 stop_ save_