################################### # 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_chemical_shifts_G4R _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_G4R _Assigned_chem_shift_list.Entry_ID 4164 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 4164 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 SIN HA H 1 2.68 . . 1 . . . . . . . . 4164 1 2 . 1 1 1 1 SIN H21 H 1 2.59 . . 2 . . . . . . . . 4164 1 3 . 1 1 2 2 ASP H H 1 8.85 . . 1 . . . . . . . . 4164 1 4 . 1 1 2 2 ASP HA H 1 4.38 . . 1 . . . . . . . . 4164 1 5 . 1 1 2 2 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 4164 1 6 . 1 1 2 2 ASP HB3 H 1 2.63 . . 2 . . . . . . . . 4164 1 7 . 1 1 3 3 ORN H H 1 8.37 . . 1 . . . . . . . . 4164 1 8 . 1 1 3 3 ORN HA H 1 4.15 . . 1 . . . . . . . . 4164 1 9 . 1 1 3 3 ORN HB2 H 1 1.58 . . 2 . . . . . . . . 4164 1 10 . 1 1 3 3 ORN HB3 H 1 1.54 . . 2 . . . . . . . . 4164 1 11 . 1 1 3 3 ORN HG2 H 1 1.46 . . 2 . . . . . . . . 4164 1 12 . 1 1 3 3 ORN HD2 H 1 2.83 . . 2 . . . . . . . . 4164 1 13 . 1 1 4 4 BHD H H 1 8.82 . . 1 . . . . . . . . 4164 1 14 . 1 1 4 4 BHD HA H 1 5.06 . . 1 . . . . . . . . 4164 1 15 . 1 1 4 4 BHD HB H 1 4.42 . . 2 . . . . . . . . 4164 1 16 . 1 1 5 5 DAB HA H 1 4.16 . . 1 . . . . . . . . 4164 1 17 . 1 1 5 5 DAB HB2 H 1 2.03 . . 2 . . . . . . . . 4164 1 18 . 1 1 5 5 DAB HB3 H 1 1.91 . . 2 . . . . . . . . 4164 1 19 . 1 1 5 5 DAB HG2 H 1 3.36 . . 2 . . . . . . . . 4164 1 20 . 1 1 5 5 DAB HG3 H 1 3.02 . . 2 . . . . . . . . 4164 1 21 . 1 1 6 6 GLY H H 1 8.32 . . 1 . . . . . . . . 4164 1 22 . 1 1 6 6 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 4164 1 23 . 1 1 7 7 SER H H 1 8.38 . . 1 . . . . . . . . 4164 1 24 . 1 1 7 7 SER HA H 1 4.32 . . 1 . . . . . . . . 4164 1 25 . 1 1 7 7 SER HB2 H 1 3.74 . . 2 . . . . . . . . 4164 1 26 . 1 1 8 8 ONH H H 1 8.45 . . 1 . . . . . . . . 4164 1 27 . 1 1 8 8 ONH HA H 1 4.32 . . 1 . . . . . . . . 4164 1 28 . 1 1 8 8 ONH HB2 H 1 1.87 . . 2 . . . . . . . . 4164 1 29 . 1 1 8 8 ONH HB3 H 1 1.66 . . 2 . . . . . . . . 4164 1 30 . 1 1 8 8 ONH HG2 H 1 1.82 . . 2 . . . . . . . . 4164 1 31 . 1 1 8 8 ONH HG3 H 1 1.77 . . 2 . . . . . . . . 4164 1 32 . 1 1 8 8 ONH HD2 H 1 3.54 . . 2 . . . . . . . . 4164 1 33 . 1 1 8 8 ONH HD3 H 1 3.48 . . 2 . . . . . . . . 4164 1 34 . 1 1 9 9 CHR H4 H 1 7.78 . . . . . . . . . . . 4164 1 35 . 1 1 9 9 CHR HO5 H 1 7.05 . . . . . . . . . . . 4164 1 36 . 1 1 9 9 CHR H8 H 1 6.77 . . . . . . . . . . . 4164 1 37 . 1 1 9 9 CHR H11 H 1 5.49 . . . . . . . . . . . 4164 1 38 . 1 1 9 9 CHR HN21 H 1 2.59 . . 2 . . . . . . . . 4164 1 39 . 1 1 9 9 CHR HN22 H 1 2.26 . . 2 . . . . . . . . 4164 1 40 . 1 1 9 9 CHR HN31 H 1 3.55 . . 2 . . . . . . . . 4164 1 41 . 1 1 9 9 CHR HN32 H 1 3.27 . . 2 . . . . . . . . 4164 1 42 . 1 1 9 9 CHR HO6 H 1 8.52 . . . . . . . . . . . 4164 1 stop_ save_