################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 1773 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1773 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 3 3 PHE HD1 H 1 6.99 . . 1 . . . . . . . . 1773 1 2 . 1 1 3 3 PHE HD2 H 1 6.99 . . 1 . . . . . . . . 1773 1 3 . 1 1 3 3 PHE HE1 H 1 7.18 . . 1 . . . . . . . . 1773 1 4 . 1 1 3 3 PHE HE2 H 1 7.18 . . 1 . . . . . . . . 1773 1 5 . 1 1 3 3 PHE HZ H 1 7.48 . . 1 . . . . . . . . 1773 1 6 . 1 1 20 20 TYR HD1 H 1 7.21 . . 1 . . . . . . . . 1773 1 7 . 1 1 20 20 TYR HD2 H 1 7.21 . . 1 . . . . . . . . 1773 1 8 . 1 1 20 20 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 1773 1 9 . 1 1 20 20 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 1773 1 10 . 1 1 23 23 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 1773 1 11 . 1 1 23 23 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 1773 1 12 . 1 1 23 23 TYR HE1 H 1 6.7 . . 1 . . . . . . . . 1773 1 13 . 1 1 23 23 TYR HE2 H 1 6.7 . . 1 . . . . . . . . 1773 1 14 . 1 1 28 28 TRP HD1 H 1 7.26 . . 1 . . . . . . . . 1773 1 15 . 1 1 28 28 TRP HE3 H 1 6.68 . . 1 . . . . . . . . 1773 1 16 . 1 1 28 28 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 1773 1 17 . 1 1 28 28 TRP HZ3 H 1 6.19 . . 1 . . . . . . . . 1773 1 18 . 1 1 28 28 TRP HH2 H 1 6.73 . . 1 . . . . . . . . 1773 1 19 . 1 1 34 34 PHE HD1 H 1 7.21 . . 1 . . . . . . . . 1773 1 20 . 1 1 34 34 PHE HD2 H 1 7.21 . . 1 . . . . . . . . 1773 1 21 . 1 1 34 34 PHE HE1 H 1 7.35 . . 1 . . . . . . . . 1773 1 22 . 1 1 34 34 PHE HE2 H 1 7.35 . . 1 . . . . . . . . 1773 1 23 . 1 1 34 34 PHE HZ H 1 7.51 . . 1 . . . . . . . . 1773 1 24 . 1 1 38 38 PHE HD1 H 1 6.94 . . 1 . . . . . . . . 1773 1 25 . 1 1 38 38 PHE HD2 H 1 6.94 . . 1 . . . . . . . . 1773 1 26 . 1 1 38 38 PHE HE1 H 1 7.45 . . 1 . . . . . . . . 1773 1 27 . 1 1 38 38 PHE HE2 H 1 7.45 . . 1 . . . . . . . . 1773 1 28 . 1 1 38 38 PHE HZ H 1 6.94 . . 1 . . . . . . . . 1773 1 29 . 1 1 53 53 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 1773 1 30 . 1 1 53 53 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 1773 1 31 . 1 1 53 53 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 1773 1 32 . 1 1 53 53 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 1773 1 33 . 1 1 62 62 TRP HD1 H 1 7.08 . . 1 . . . . . . . . 1773 1 34 . 1 1 62 62 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 1773 1 35 . 1 1 62 62 TRP HH2 H 1 7.15 . . 1 . . . . . . . . 1773 1 36 . 1 1 63 63 TRP HD1 H 1 7.68 . . 1 . . . . . . . . 1773 1 37 . 1 1 63 63 TRP HE3 H 1 7.78 . . 1 . . . . . . . . 1773 1 38 . 1 1 63 63 TRP HZ2 H 1 7.18 . . 1 . . . . . . . . 1773 1 39 . 1 1 63 63 TRP HZ3 H 1 6.71 . . 1 . . . . . . . . 1773 1 40 . 1 1 63 63 TRP HH2 H 1 6.86 . . 1 . . . . . . . . 1773 1 41 . 1 1 108 108 TRP HD1 H 1 7.1 . . 1 . . . . . . . . 1773 1 42 . 1 1 108 108 TRP HE3 H 1 7.37 . . 1 . . . . . . . . 1773 1 43 . 1 1 108 108 TRP HZ2 H 1 6.92 . . 1 . . . . . . . . 1773 1 44 . 1 1 108 108 TRP HZ3 H 1 6.46 . . 1 . . . . . . . . 1773 1 45 . 1 1 108 108 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 1773 1 46 . 1 1 111 111 TRP HD1 H 1 7.03 . . 1 . . . . . . . . 1773 1 47 . 1 1 111 111 TRP HE3 H 1 7.25 . . 1 . . . . . . . . 1773 1 48 . 1 1 111 111 TRP HZ2 H 1 7.03 . . 1 . . . . . . . . 1773 1 49 . 1 1 111 111 TRP HZ3 H 1 7.03 . . 1 . . . . . . . . 1773 1 50 . 1 1 111 111 TRP HH2 H 1 7.35 . . 1 . . . . . . . . 1773 1 51 . 1 1 123 123 TRP HD1 H 1 7.54 . . 1 . . . . . . . . 1773 1 52 . 1 1 123 123 TRP HE3 H 1 7.5 . . 1 . . . . . . . . 1773 1 53 . 1 1 123 123 TRP HZ2 H 1 7.74 . . 1 . . . . . . . . 1773 1 54 . 1 1 123 123 TRP HZ3 H 1 7.13 . . 1 . . . . . . . . 1773 1 55 . 1 1 123 123 TRP HH2 H 1 7.09 . . 1 . . . . . . . . 1773 1 stop_ save_