################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 36700 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36700 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36700 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 G H1 H 1 12.47 0.01 . 1 . . . . A 1 G H1 . 36700 1 2 . 1 . 1 1 1 G H1' H 1 5.83 0.01 . 1 . . . . A 1 G H1' . 36700 1 3 . 1 . 1 1 1 G H8 H 1 8.06 0.01 . 1 . . . . A 1 G H8 . 36700 1 4 . 1 . 1 2 2 C H1' H 1 5.42 0.01 . 1 . . . . A 2 C H1' . 36700 1 5 . 1 . 1 2 2 C H5 H 1 5.12 0.01 . 1 . . . . A 2 C H5 . 36700 1 6 . 1 . 1 2 2 C H6 H 1 7.64 0.01 . 1 . . . . A 2 C H6 . 36700 1 7 . 1 . 1 2 2 C H41 H 1 8.36 0.01 . 1 . . . . A 2 C H41 . 36700 1 8 . 1 . 1 2 2 C H42 H 1 6.73 0.01 . 1 . . . . A 2 C H42 . 36700 1 9 . 1 . 1 3 3 A H1' H 1 6.04 0.01 . 1 . . . . A 3 A H1' . 36700 1 10 . 1 . 1 3 3 A H2 H 1 7.86 0.01 . 1 . . . . A 3 A H2 . 36700 1 11 . 1 . 1 3 3 A H8 H 1 8.15 0.01 . 1 . . . . A 3 A H8 . 36700 1 12 . 1 . 1 4 4 G H1 H 1 12.46 0.01 . 1 . . . . A 4 G H1 . 36700 1 13 . 1 . 1 4 4 G H1' H 1 5.54 0.01 . 1 . . . . A 4 G H1' . 36700 1 14 . 1 . 1 4 4 G H8 H 1 7.09 0.01 . 1 . . . . A 4 G H8 . 36700 1 15 . 1 . 1 5 5 C H1' H 1 5.35 0.01 . 1 . . . . A 5 C H1' . 36700 1 16 . 1 . 1 5 5 C H5 H 1 5.01 0.01 . 1 . . . . A 5 C H5 . 36700 1 17 . 1 . 1 5 5 C H6 H 1 7.52 0.01 . 1 . . . . A 5 C H6 . 36700 1 18 . 1 . 1 5 5 C H41 H 1 8.20 0.01 . 1 . . . . A 5 C H41 . 36700 1 19 . 1 . 1 5 5 C H42 H 1 6.77 0.01 . 1 . . . . A 5 C H42 . 36700 1 20 . 1 . 1 6 6 A H1' H 1 6.02 0.01 . 1 . . . . A 6 A H1' . 36700 1 21 . 1 . 1 6 6 A H2 H 1 7.78 0.01 . 1 . . . . A 6 A H2 . 36700 1 22 . 1 . 1 6 6 A H8 H 1 8.10 0.01 . 1 . . . . A 6 A H8 . 36700 1 23 . 1 . 1 7 7 G H1 H 1 12.42 0.01 . 1 . . . . A 7 G H1 . 36700 1 24 . 1 . 1 7 7 G H1' H 1 5.56 0.01 . 1 . . . . A 7 G H1' . 36700 1 25 . 1 . 1 7 7 G H8 H 1 7.08 0.01 . 1 . . . . A 7 G H8 . 36700 1 26 . 1 . 1 8 8 C H1' H 1 5.35 0.01 . 1 . . . . A 8 C H1' . 36700 1 27 . 1 . 1 8 8 C H5 H 1 5.01 0.01 . 1 . . . . A 8 C H5 . 36700 1 28 . 1 . 1 8 8 C H6 H 1 7.54 0.01 . 1 . . . . A 8 C H6 . 36700 1 29 . 1 . 1 8 8 C H41 H 1 8.29 0.01 . 1 . . . . A 8 C H41 . 36700 1 30 . 1 . 1 8 8 C H42 H 1 6.76 0.01 . 1 . . . . A 8 C H42 . 36700 1 31 . 1 . 1 9 9 A H1' H 1 6.01 0.01 . 1 . . . . A 9 A H1' . 36700 1 32 . 1 . 1 9 9 A H2 H 1 7.85 0.01 . 1 . . . . A 9 A H2 . 36700 1 33 . 1 . 1 9 9 A H8 H 1 8.11 0.01 . 1 . . . . A 9 A H8 . 36700 1 34 . 1 . 1 10 10 G H1 H 1 12.39 0.01 . 1 . . . . A 10 G H1 . 36700 1 35 . 1 . 1 10 10 G H1' H 1 5.57 0.01 . 1 . . . . A 10 G H1' . 36700 1 36 . 1 . 1 10 10 G H8 H 1 7.07 0.01 . 1 . . . . A 10 G H8 . 36700 1 37 . 1 . 1 11 11 C H1' H 1 5.40 0.01 . 1 . . . . A 11 C H1' . 36700 1 38 . 1 . 1 11 11 C H5 H 1 4.98 0.01 . 1 . . . . A 11 C H5 . 36700 1 39 . 1 . 1 11 11 C H6 H 1 7.46 0.01 . 1 . . . . A 11 C H6 . 36700 1 40 . 1 . 1 11 11 C H41 H 1 7.93 0.01 . 1 . . . . A 11 C H41 . 36700 1 41 . 1 . 1 11 11 C H42 H 1 6.67 0.01 . 1 . . . . A 11 C H42 . 36700 1 42 . 1 . 1 12 12 A H1' H 1 5.82 0.01 . 1 . . . . A 12 A H1' . 36700 1 43 . 1 . 1 12 12 A H2 H 1 7.01 0.01 . 1 . . . . A 12 A H2 . 36700 1 44 . 1 . 1 12 12 A H8 H 1 7.76 0.01 . 1 . . . . A 12 A H8 . 36700 1 45 . 1 . 1 13 13 G H1' H 1 5.24 0.01 . 1 . . . . A 13 G H1' . 36700 1 46 . 1 . 1 13 13 G H8 H 1 7.33 0.01 . 1 . . . . A 13 G H8 . 36700 1 47 . 1 . 1 14 14 C H1' H 1 5.72 0.01 . 1 . . . . A 14 C H1' . 36700 1 48 . 1 . 1 14 14 C H5 H 1 5.51 0.01 . 1 . . . . A 14 C H5 . 36700 1 49 . 1 . 1 14 14 C H6 H 1 7.61 0.01 . 1 . . . . A 14 C H6 . 36700 1 stop_ save_