################################### # 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 28123 _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 $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 'Methionine sulfoxide, has a chiral center at the sulfor, therefore we see 2 signal sets for MHO4 CA/HA.' _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-13C HSQC' . . . 28123 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 ACE H1 H 1 2.071 0.000 . 1 . . . . . 1 ACE H . 28123 1 2 . 1 . 1 1 1 ACE H2 H 1 2.071 0.000 . 1 . . . . . 1 ACE H . 28123 1 3 . 1 . 1 1 1 ACE H3 H 1 2.071 0.000 . 1 . . . . . 1 ACE H . 28123 1 4 . 1 . 1 2 2 GLY HA2 H 1 3.967 0.000 . 2 . . . . . 2 GLY HA . 28123 1 5 . 1 . 1 2 2 GLY HA3 H 1 3.967 0.000 . 2 . . . . . 2 GLY HA . 28123 1 6 . 1 . 1 2 2 GLY CA C 13 45.424 0.000 . 1 . . . . . 2 GLY CA . 28123 1 7 . 1 . 1 3 3 GLY HA2 H 1 4.011 0.000 . 2 . . . . . 3 GLY HA . 28123 1 8 . 1 . 1 3 3 GLY HA3 H 1 4.011 0.000 . 2 . . . . . 3 GLY HA . 28123 1 9 . 1 . 1 3 3 GLY CA C 13 45.345 0.000 . 1 . . . . . 3 GLY CA . 28123 1 10 . 1 . 1 4 4 MHO HA H 1 4.556 0.000 . 1 . . . . . 4 MHO HA . 28123 1 11 . 1 . 1 4 4 MHO HB2 H 1 2.333 0.004 . 2 . . . . . 4 MHO HB2 . 28123 1 12 . 1 . 1 4 4 MHO HB3 H 1 2.182 0.004 . 2 . . . . . 4 MHO HB3 . 28123 1 13 . 1 . 1 4 4 MHO HG2 H 1 2.958 0.006 . 2 . . . . . 4 MHO HG2 . 28123 1 14 . 1 . 1 4 4 MHO HG3 H 1 2.919 0.002 . 2 . . . . . 4 MHO HG3 . 28123 1 15 . 1 . 1 4 4 MHO HE H 1 2.717 0.000 . 1 . . . . . 4 MHO HE . 28123 1 16 . 1 . 1 4 4 MHO CA C 13 55.494 0.000 . 1 . . . . . 4 MHO CA . 28123 1 17 . 1 . 1 4 4 MHO CB C 13 27.059 0.003 . 1 . . . . . 4 MHO CB . 28123 1 18 . 1 . 1 4 4 MHO CG C 13 51.618 0.001 . 1 . . . . . 4 MHO CG . 28123 1 19 . 1 . 1 4 4 MHO CE C 13 39.462 0.000 . 1 . . . . . 4 MHO CE . 28123 1 20 . 1 . 1 5 5 GLY HA2 H 1 4.011 0.000 . 2 . . . . . 5 GLY HA . 28123 1 21 . 1 . 1 5 5 GLY HA3 H 1 4.011 0.000 . 2 . . . . . 5 GLY HA . 28123 1 22 . 1 . 1 5 5 GLY CA C 13 45.344 0.000 . 1 . . . . . 5 GLY CA . 28123 1 23 . 1 . 1 6 6 GLY HA2 H 1 3.939 0.000 . 2 . . . . . 6 GLY HA . 28123 1 24 . 1 . 1 6 6 GLY HA3 H 1 3.939 0.000 . 2 . . . . . 6 GLY HA . 28123 1 25 . 1 . 1 6 6 GLY CA C 13 44.874 0.000 . 1 . . . . . 6 GLY CA . 28123 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_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 28123 _Assigned_chem_shift_list.ID 2 _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 $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 'Methionine sulfoxide, has a chiral center at the sulfor, therefore we see 2 signal sets for MHO4 CA/HA.' _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-13C HSQC' . . . 28123 2 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 4 4 MHO HA H 1 4.568 0.000 . 1 . . . . . 14 MHO HA . 28123 2 2 . 1 . 1 4 4 MHO CA C 13 55.320 0.000 . 1 . . . . . 14 MHO CA . 28123 2 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_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 28123 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-13C HSQC' . . . 28123 3 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 ACE H1 H 1 2.071 0.005 . 1 . . . . . 1 ACE H . 28123 3 2 . 1 . 1 1 1 ACE H2 H 1 2.071 0.005 . 1 . . . . . 1 ACE H . 28123 3 3 . 1 . 1 1 1 ACE H3 H 1 2.071 0.005 . 1 . . . . . 1 ACE H . 28123 3 4 . 1 . 1 2 2 GLY HA2 H 1 3.964 0.005 . 1 . . . . . 2 GLY HA . 28123 3 5 . 1 . 1 2 2 GLY HA3 H 1 3.964 0.005 . 1 . . . . . 2 GLY HA . 28123 3 6 . 1 . 1 2 2 GLY CA C 13 45.309 0.100 . 1 . . . . . 2 GLY CA . 28123 3 7 . 1 . 1 3 3 GLY HA2 H 1 4.011 0.005 . 1 . . . . . 3 GLY HA . 28123 3 8 . 1 . 1 3 3 GLY HA3 H 1 4.011 0.005 . 1 . . . . . 3 GLY HA . 28123 3 9 . 1 . 1 3 3 GLY CA C 13 45.255 0.100 . 1 . . . . . 3 GLY CA . 28123 3 10 . 1 . 1 4 4 MHO HA H 1 4.562 0.005 . 1 . . . . . 4 MHO HA . 28123 3 11 . 1 . 1 4 4 MHO HB2 H 1 2.326 0.005 . 2 . . . . . 4 MHO HB2 . 28123 3 12 . 1 . 1 4 4 MHO HB3 H 1 2.176 0.005 . 2 . . . . . 4 MHO HB3 . 28123 3 13 . 1 . 1 4 4 MHO HG2 H 1 2.954 0.005 . 2 . . . . . 4 MHO HG2 . 28123 3 14 . 1 . 1 4 4 MHO HG3 H 1 2.918 0.005 . 2 . . . . . 4 MHO HG3 . 28123 3 15 . 1 . 1 4 4 MHO HE H 1 2.716 0.005 . 1 . . . . . 4 MHO HE . 28123 3 16 . 1 . 1 4 4 MHO CA C 13 55.478 0.100 . 1 . . . . . 4 MHO CA . 28123 3 17 . 1 . 1 4 4 MHO CB C 13 26.987 0.100 . 1 . . . . . 4 MHO CB . 28123 3 18 . 1 . 1 4 4 MHO CG C 13 51.538 0.105 . 1 . . . . . 4 MHO CG . 28123 3 19 . 1 . 1 4 4 MHO CE C 13 39.372 0.100 . 1 . . . . . 4 MHO CE . 28123 3 20 . 1 . 1 5 5 GLY HA2 H 1 4.011 0.005 . 1 . . . . . 5 GLY HA . 28123 3 21 . 1 . 1 5 5 GLY HA3 H 1 4.011 0.005 . 1 . . . . . 5 GLY HA . 28123 3 22 . 1 . 1 5 5 GLY CA C 13 45.255 0.100 . 1 . . . . . 5 GLY CA . 28123 3 23 . 1 . 1 6 6 GLY HA2 H 1 3.941 0.005 . 1 . . . . . 6 GLY HA . 28123 3 24 . 1 . 1 6 6 GLY HA3 H 1 3.941 0.005 . 1 . . . . . 6 GLY HA . 28123 3 25 . 1 . 1 6 6 GLY CA C 13 44.814 0.100 . 1 . . . . . 6 GLY CA . 28123 3 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_assigned_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 28123 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-13C HSQC' . . . 28123 4 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 4 4 MHO HA H 1 4.568 0.005 . 1 . . . . . 14 MHO HA . 28123 4 2 . 1 . 1 4 4 MHO CA C 13 55.178 0.100 . 1 . . . . . 14 MHO CA . 28123 4 stop_ save_