################################### # 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_pH_2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3 _Assigned_chem_shift_list.Entry_ID 28126 _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 sulfur, 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' . . . 28126 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 2.068 0.005 . 1 . . . . . 1 ACE H1 . 28126 1 2 . 1 . 1 1 1 ACE H2 H 1 2.068 0.005 . 1 . . . . . 1 ACE H2 . 28126 1 3 . 1 . 1 1 1 ACE H3 H 1 2.068 0.005 . 1 . . . . . 1 ACE H3 . 28126 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.569 0.100 . 1 . . . . . 1 ACE CH3 . 28126 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.971 0.001 . 1 . . . . . 2 GLY HA . 28126 1 6 . 1 . 1 2 2 GLY HA3 H 1 3.971 0.001 . 1 . . . . . 2 GLY HA . 28126 1 7 . 1 . 1 2 2 GLY CA C 13 45.373 0.100 . 1 . . . . . 2 GLY CA . 28126 1 8 . 1 . 1 3 3 GLY HA2 H 1 3.988 0.005 . 1 . . . . . 3 GLY HA . 28126 1 9 . 1 . 1 3 3 GLY HA3 H 1 3.988 0.005 . 1 . . . . . 3 GLY HA . 28126 1 10 . 1 . 1 3 3 GLY CA C 13 45.294 0.100 . 1 . . . . . 3 GLY CA . 28126 1 11 . 1 . 1 4 4 MHO HA H 1 4.519 0.005 . 1 . . . . . 4 MHO HA . 28126 1 12 . 1 . 1 4 4 MHO HB2 H 1 2.283 0.005 . 2 . . . . . 4 MHO HB2 . 28126 1 13 . 1 . 1 4 4 MHO HB3 H 1 2.158 0.005 . 2 . . . . . 4 MHO HB3 . 28126 1 14 . 1 . 1 4 4 MHO HG2 H 1 2.942 0.005 . 2 . . . . . 4 MHO HG2 . 28126 1 15 . 1 . 1 4 4 MHO HG3 H 1 2.910 0.005 . 2 . . . . . 4 MHO HG3 . 28126 1 16 . 1 . 1 4 4 MHO HE H 1 2.714 0.005 . 1 . . . . . 4 MHO HE . 28126 1 17 . 1 . 1 4 4 MHO CA C 13 55.310 0.100 . 1 . . . . . 4 MHO CA . 28126 1 18 . 1 . 1 4 4 MHO CB C 13 27.179 0.100 . 1 . . . . . 4 MHO CB . 28126 1 19 . 1 . 1 4 4 MHO CG C 13 51.519 0.100 . 1 . . . . . 4 MHO CG . 28126 1 20 . 1 . 1 4 4 MHO CE C 13 39.465 0.100 . 1 . . . . . 4 MHO CE . 28126 1 21 . 1 . 1 5 5 ALA HA H 1 4.343 0.005 . 1 . . . . . 5 ALA HA . 28126 1 22 . 1 . 1 5 5 ALA HB1 H 1 1.421 0.005 . 1 . . . . . 5 ALA HB . 28126 1 23 . 1 . 1 5 5 ALA HB2 H 1 1.421 0.005 . 1 . . . . . 5 ALA HB . 28126 1 24 . 1 . 1 5 5 ALA HB3 H 1 1.421 0.005 . 1 . . . . . 5 ALA HB . 28126 1 25 . 1 . 1 5 5 ALA CA C 13 52.848 0.100 . 1 . . . . . 5 ALA CA . 28126 1 26 . 1 . 1 5 5 ALA CB C 13 19.091 0.100 . 1 . . . . . 5 ALA CB . 28126 1 27 . 1 . 1 6 6 GLY HA2 H 1 3.918 0.005 . 1 . . . . . 6 GLY HA . 28126 1 28 . 1 . 1 6 6 GLY HA3 H 1 3.918 0.005 . 1 . . . . . 6 GLY HA . 28126 1 29 . 1 . 1 6 6 GLY CA C 13 44.964 0.100 . 1 . . . . . 6 GLY CA . 28126 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_pH_2_3-2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3-2 _Assigned_chem_shift_list.Entry_ID 28126 _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 sulfur, 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' . . . 28126 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 4.535 0.005 . 1 . . . . . 4 MHO HA . 28126 2 2 . 1 . 1 4 4 MHO CA C 13 55.138 0.100 . 1 . . . . . 4 MHO CA . 28126 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_pH_7_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4 _Assigned_chem_shift_list.Entry_ID 28126 _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 'Methionine sulfoxide, has a chiral center at the sulfur, 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 4 '2D 1H-13C HSQC' . . . 28126 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 2.069 0.005 . 1 . . . . . 1 ACE H1 . 28126 3 2 . 1 . 1 1 1 ACE H2 H 1 2.069 0.005 . 1 . . . . . 1 ACE H2 . 28126 3 3 . 1 . 1 1 1 ACE H3 H 1 2.069 0.005 . 1 . . . . . 1 ACE H3 . 28126 3 4 . 1 . 1 1 1 ACE CH3 C 13 24.478 0.100 . 1 . . . . . 1 ACE CH3 . 28126 3 5 . 1 . 1 2 2 GLY HA2 H 1 3.967 0.005 . 1 . . . . . 2 GLY HA . 28126 3 6 . 1 . 1 2 2 GLY HA3 H 1 3.967 0.005 . 1 . . . . . 2 GLY HA . 28126 3 7 . 1 . 1 2 2 GLY CA C 13 45.348 0.100 . 1 . . . . . 2 GLY CA . 28126 3 8 . 1 . 1 3 3 GLY HA2 H 1 3.986 0.005 . 1 . . . . . 3 GLY HA . 28126 3 9 . 1 . 1 3 3 GLY HA3 H 1 3.986 0.005 . 1 . . . . . 3 GLY HA . 28126 3 10 . 1 . 1 3 3 GLY CA C 13 45.215 0.100 . 1 . . . . . 3 GLY CA . 28126 3 11 . 1 . 1 4 4 MHO HA H 1 4.520 0.005 . 1 . . . . . 4 MHO HA . 28126 3 12 . 1 . 1 4 4 MHO HB2 H 1 2.282 0.005 . 2 . . . . . 4 MHO HB2 . 28126 3 13 . 1 . 1 4 4 MHO HB3 H 1 2.157 0.005 . 2 . . . . . 4 MHO HB3 . 28126 3 14 . 1 . 1 4 4 MHO HG2 H 1 2.938 0.005 . 2 . . . . . 4 MHO HG2 . 28126 3 15 . 1 . 1 4 4 MHO HG3 H 1 2.910 0.005 . 2 . . . . . 4 MHO HG3 . 28126 3 16 . 1 . 1 4 4 MHO HE H 1 2.713 0.005 . 1 . . . . . 4 MHO HE . 28126 3 17 . 1 . 1 4 4 MHO CA C 13 55.249 0.100 . 1 . . . . . 4 MHO CA . 28126 3 18 . 1 . 1 4 4 MHO CB C 13 27.118 0.100 . 1 . . . . . 4 MHO CB . 28126 3 19 . 1 . 1 4 4 MHO CG C 13 51.443 0.100 . 1 . . . . . 4 MHO CG . 28126 3 20 . 1 . 1 4 4 MHO CE C 13 39.379 0.100 . 1 . . . . . 4 MHO CE . 28126 3 21 . 1 . 1 5 5 ALA HA H 1 4.345 0.005 . 1 . . . . . 5 ALA HA . 28126 3 22 . 1 . 1 5 5 ALA HB1 H 1 1.423 0.005 . 1 . . . . . 5 ALA HB . 28126 3 23 . 1 . 1 5 5 ALA HB2 H 1 1.423 0.005 . 1 . . . . . 5 ALA HB . 28126 3 24 . 1 . 1 5 5 ALA HB3 H 1 1.423 0.005 . 1 . . . . . 5 ALA HB . 28126 3 25 . 1 . 1 5 5 ALA CA C 13 52.756 0.100 . 1 . . . . . 5 ALA CA . 28126 3 26 . 1 . 1 5 5 ALA CB C 13 19.015 0.100 . 1 . . . . . 5 ALA CB . 28126 3 27 . 1 . 1 6 6 GLY HA2 H 1 3.924 0.005 . 1 . . . . . 6 GLY HA . 28126 3 28 . 1 . 1 6 6 GLY HA3 H 1 3.924 0.005 . 1 . . . . . 6 GLY HA . 28126 3 29 . 1 . 1 6 6 GLY CA C 13 44.907 0.100 . 1 . . . . . 6 GLY CA . 28126 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_pH_7_4-2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4-2 _Assigned_chem_shift_list.Entry_ID 28126 _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 'Methionine sulfoxide, has a chiral center at the sulfur, 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 4 '2D 1H-13C HSQC' . . . 28126 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 4.534 0.005 . 1 . . . . . 4 MHO HA . 28126 4 2 . 1 . 1 4 4 MHO CA C 13 54.977 0.100 . 1 . . . . . 4 MHO CA . 28126 4 stop_ save_