################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5394 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 '2D NOESY' 1 $sample_1 . 5394 1 2 '2D TOCSY' 1 $sample_1 . 5394 1 3 DQF-COSY 1 $sample_1 . 5394 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.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 H8 H 1 8.08 0.01 . 1 . . . . . . . . . 5394 1 2 . 1 1 1 1 G H1' H 1 5.8 0.01 . 1 . . . . . . . . . 5394 1 3 . 1 1 1 1 G H2' H 1 4.64 0.01 . 1 . . . . . . . . . 5394 1 4 . 1 1 2 2 G H1 H 1 13.4 0.01 . 1 . . . . . . . . . 5394 1 5 . 1 1 2 2 G H8 H 1 7.47 0.01 . 1 . . . . . . . . . 5394 1 6 . 1 1 2 2 G H1' H 1 5.88 0.01 . 1 . . . . . . . . . 5394 1 7 . 1 1 2 2 G H2' H 1 4.46 0.01 . 1 . . . . . . . . . 5394 1 8 . 1 1 2 2 G H3' H 1 4.52 0.01 . 1 . . . . . . . . . 5394 1 9 . 1 1 3 3 U H3 H 1 13.85 0.01 . 1 . . . . . . . . . 5394 1 10 . 1 1 3 3 U H6 H 1 7.73 0.01 . 1 . . . . . . . . . 5394 1 11 . 1 1 3 3 U H5 H 1 5.1 0.01 . 1 . . . . . . . . . 5394 1 12 . 1 1 3 3 U H1' H 1 5.54 0.01 . 1 . . . . . . . . . 5394 1 13 . 1 1 3 3 U H2' H 1 4.44 0.01 . 1 . . . . . . . . . 5394 1 14 . 1 1 3 3 U H3' H 1 4.52 0.01 . 1 . . . . . . . . . 5394 1 15 . 1 1 4 4 G H1 H 1 13.58 0.01 . 1 . . . . . . . . . 5394 1 16 . 1 1 4 4 G H8 H 1 7.72 0.01 . 1 . . . . . . . . . 5394 1 17 . 1 1 4 4 G H1' H 1 5.8 0.01 . 1 . . . . . . . . . 5394 1 18 . 1 1 4 4 G H2' H 1 4.65 0.01 . 1 . . . . . . . . . 5394 1 19 . 1 1 4 4 G H3' H 1 4.45 0.01 . 1 . . . . . . . . . 5394 1 20 . 1 1 5 5 PSU HN3 H 1 10.55 0.01 . 1 . . . . . . . . . 5394 1 21 . 1 1 5 5 PSU H6 H 1 7.05 0.01 . 1 . . . . . . . . . 5394 1 22 . 1 1 5 5 PSU H1' H 1 4.42 0.01 . 1 . . . . . . . . . 5394 1 23 . 1 1 5 5 PSU H2' H 1 4.43 0.01 . 1 . . . . . . . . . 5394 1 24 . 1 1 5 5 PSU H3' H 1 4.6 0.01 . 1 . . . . . . . . . 5394 1 25 . 1 1 6 6 A H8 H 1 8.04 0.01 . 1 . . . . . . . . . 5394 1 26 . 1 1 6 6 A H2 H 1 6.84 0.01 . 1 . . . . . . . . . 5394 1 27 . 1 1 6 6 A H1' H 1 5.77 0.01 . 1 . . . . . . . . . 5394 1 28 . 1 1 6 6 A H2' H 1 4.57 0.01 . 1 . . . . . . . . . 5394 1 29 . 1 1 6 6 A H3' H 1 4.68 0.01 . 1 . . . . . . . . . 5394 1 30 . 1 1 7 7 G H1 H 1 12.65 0.01 . 1 . . . . . . . . . 5394 1 31 . 1 1 7 7 G H8 H 1 7.23 0.01 . 1 . . . . . . . . . 5394 1 32 . 1 1 7 7 G H1' H 1 5.38 0.01 . 1 . . . . . . . . . 5394 1 33 . 1 1 7 7 G H2' H 1 4.25 0.01 . 1 . . . . . . . . . 5394 1 34 . 1 1 7 7 G H3' H 1 4.35 0.01 . 1 . . . . . . . . . 5394 1 35 . 1 1 8 8 U H6 H 1 7.6 0.01 . 1 . . . . . . . . . 5394 1 36 . 1 1 8 8 U H5 H 1 5.05 0.01 . 1 . . . . . . . . . 5394 1 37 . 1 1 8 8 U H1' H 1 5.45 0.01 . 1 . . . . . . . . . 5394 1 38 . 1 1 8 8 U H2' H 1 4.22 0.01 . 1 . . . . . . . . . 5394 1 39 . 1 1 8 8 U H3' H 1 4.46 0.01 . 1 . . . . . . . . . 5394 1 40 . 1 1 9 9 A H8 H 1 8.11 0.01 . 1 . . . . . . . . . 5394 1 41 . 1 1 9 9 A H2 H 1 7.41 0.01 . 1 . . . . . . . . . 5394 1 42 . 1 1 9 9 A H1' H 1 6.03 0.01 . 1 . . . . . . . . . 5394 1 43 . 1 1 9 9 A H2' H 1 4.12 0.01 . 1 . . . . . . . . . 5394 1 44 . 1 1 9 9 A H3' H 1 4.26 0.01 . 1 . . . . . . . . . 5394 1 stop_ save_ ################################### # 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_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5394 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 '2D NOESY' 1 $sample_1 . 5394 2 2 '2D TOCSY' 1 $sample_1 . 5394 2 3 DQF-COSY 1 $sample_1 . 5394 2 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.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 . 2 2 1 1 U H6 H 1 8.09 0.01 . 1 . . . . . . . . . 5394 2 2 . 2 2 1 1 U H5 H 1 5.82 0.01 . 1 . . . . . . . . . 5394 2 3 . 2 2 1 1 U H1' H 1 5.58 0.01 . 1 . . . . . . . . . 5394 2 4 . 2 2 1 1 U H2' H 1 4.57 0.01 . 1 . . . . . . . . . 5394 2 5 . 2 2 1 1 U H3' H 1 4.31 0.01 . 1 . . . . . . . . . 5394 2 6 . 2 2 2 2 A H8 H 1 8.39 0.01 . 1 . . . . . . . . . 5394 2 7 . 2 2 2 2 A H2 H 1 7.43 0.01 . 1 . . . . . . . . . 5394 2 8 . 2 2 2 2 A H1' H 1 6.02 0.01 . 1 . . . . . . . . . 5394 2 9 . 2 2 2 2 A H2' H 1 4.64 0.01 . 1 . . . . . . . . . 5394 2 10 . 2 2 2 2 A H3' H 1 4.54 0.01 . 1 . . . . . . . . . 5394 2 11 . 2 2 3 3 C H6 H 1 7.59 0.01 . 1 . . . . . . . . . 5394 2 12 . 2 2 3 3 C H5 H 1 5.27 0.01 . 1 . . . . . . . . . 5394 2 13 . 2 2 3 3 C H1' H 1 5.38 0.01 . 1 . . . . . . . . . 5394 2 14 . 2 2 3 3 C H2' H 1 4.16 0.01 . 1 . . . . . . . . . 5394 2 15 . 2 2 3 3 C H3' H 1 4.37 0.01 . 1 . . . . . . . . . 5394 2 16 . 2 2 4 4 U H3 H 1 13.11 0.01 . 1 . . . . . . . . . 5394 2 17 . 2 2 4 4 U H6 H 1 7.78 0.01 . 1 . . . . . . . . . 5394 2 18 . 2 2 4 4 U H5 H 1 5.37 0.01 . 1 . . . . . . . . . 5394 2 19 . 2 2 4 4 U H1' H 1 5.69 0.01 . 1 . . . . . . . . . 5394 2 20 . 2 2 4 4 U H2' H 1 4.27 0.01 . 1 . . . . . . . . . 5394 2 21 . 2 2 4 4 U H3' H 1 4.60 0.01 . 1 . . . . . . . . . 5394 2 22 . 2 2 5 5 A H8 H 1 8.26 0.01 . 1 . . . . . . . . . 5394 2 23 . 2 2 5 5 A H2 H 1 7.64 0.01 . 1 . . . . . . . . . 5394 2 24 . 2 2 5 5 A H1' H 1 6.04 0.01 . 1 . . . . . . . . . 5394 2 25 . 2 2 5 5 A H2' H 1 4.56 0.01 . 1 . . . . . . . . . 5394 2 26 . 2 2 5 5 A H3' H 1 4.36 0.01 . 1 . . . . . . . . . 5394 2 27 . 2 2 6 6 A H8 H 1 8.23 0.01 . 1 . . . . . . . . . 5394 2 28 . 2 2 6 6 A H2 H 1 7.85 0.01 . 1 . . . . . . . . . 5394 2 29 . 2 2 6 6 A H1' H 1 5.91 0.01 . 1 . . . . . . . . . 5394 2 30 . 2 2 6 6 A H2' H 1 4.62 0.01 . 1 . . . . . . . . . 5394 2 31 . 2 2 6 6 A H3' H 1 4.37 0.01 . 1 . . . . . . . . . 5394 2 32 . 2 2 7 7 C H6 H 1 7.55 0.01 . 1 . . . . . . . . . 5394 2 33 . 2 2 7 7 C H5 H 1 5.09 0.01 . 1 . . . . . . . . . 5394 2 34 . 2 2 7 7 C H1' H 1 5.4 0.01 . 1 . . . . . . . . . 5394 2 35 . 2 2 7 7 C H2' H 1 4.36 0.01 . 1 . . . . . . . . . 5394 2 36 . 2 2 7 7 C H3' H 1 4.43 0.01 . 1 . . . . . . . . . 5394 2 37 . 2 2 8 8 A H8 H 1 8.1 0.01 . 1 . . . . . . . . . 5394 2 38 . 2 2 8 8 A H2 H 1 7.48 0.01 . 1 . . . . . . . . . 5394 2 39 . 2 2 8 8 A H1' H 1 5.92 0.01 . 1 . . . . . . . . . 5394 2 40 . 2 2 8 8 A H2' H 1 4.53 0.01 . 1 . . . . . . . . . 5394 2 41 . 2 2 8 8 A H3' H 1 4.33 0.01 . 1 . . . . . . . . . 5394 2 42 . 2 2 9 9 C H6 H 1 7.55 0.01 . 1 . . . . . . . . . 5394 2 43 . 2 2 9 9 C H5 H 1 5.16 0.01 . 1 . . . . . . . . . 5394 2 44 . 2 2 9 9 C H1' H 1 5.4 0.01 . 1 . . . . . . . . . 5394 2 45 . 2 2 9 9 C H2' H 1 4.11 0.01 . 1 . . . . . . . . . 5394 2 46 . 2 2 9 9 C H3' H 1 4.34 0.01 . 1 . . . . . . . . . 5394 2 47 . 2 2 10 10 C H6 H 1 7.64 0.01 . 1 . . . . . . . . . 5394 2 48 . 2 2 10 10 C H5 H 1 5.41 0.01 . 1 . . . . . . . . . 5394 2 49 . 2 2 10 10 C H1' H 1 5.66 0.01 . 1 . . . . . . . . . 5394 2 50 . 2 2 10 10 C H2' H 1 3.98 0.01 . 1 . . . . . . . . . 5394 2 51 . 2 2 10 10 C H3' H 1 4.12 0.01 . 1 . . . . . . . . . 5394 2 stop_ save_