################################### # 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 50598 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'reference peptide containing C-term Asp at a pH value of 2.3' _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-13C HSQC' . . . 50598 1 3 '2D 1H-1H COSY' . . . 50598 1 5 '2D 1H-1H TOCSY' . . . 50598 1 7 '2D 1H-15N HSQC' . . . 50598 1 8 '2D 1H-1H ROESY' . . . 50598 1 9 '2D 1H-13C HMBC selective for CO' . . . 50598 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50598 1 2 $software_2 . . 50598 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 H H 1 2.075 0.005 . 1 . . . . . 1 ACE H . 50598 1 2 . 1 . 1 1 1 ACE C C 13 177.630 0.100 . 1 . . . . . 1 ACE C . 50598 1 3 . 1 . 1 1 1 ACE CH3 C 13 24.471 0.100 . 1 . . . . . 1 ACE CH3 . 50598 1 4 . 1 . 1 2 2 GLY H H 1 8.250 0.005 . 1 . . . . . 2 GLY H . 50598 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.979 0.005 . 1 . . . . . 2 GLY HA . 50598 1 6 . 1 . 1 2 2 GLY HA3 H 1 3.979 0.005 . 1 . . . . . 2 GLY HA . 50598 1 7 . 1 . 1 2 2 GLY C C 13 175.157 0.100 . 1 . . . . . 2 GLY C . 50598 1 8 . 1 . 1 2 2 GLY CA C 13 45.365 0.100 . 1 . . . . . 2 GLY CA . 50598 1 9 . 1 . 1 2 2 GLY N N 15 114.168 0.100 . 1 . . . . . 2 GLY N . 50598 1 10 . 1 . 1 3 3 GLY H H 1 8.402 0.005 . 1 . . . . . 3 GLY H . 50598 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.999 0.005 . 1 . . . . . 3 GLY HA . 50598 1 12 . 1 . 1 3 3 GLY HA3 H 1 3.999 0.005 . 1 . . . . . 3 GLY HA . 50598 1 13 . 1 . 1 3 3 GLY C C 13 174.729 0.100 . 1 . . . . . 3 GLY C . 50598 1 14 . 1 . 1 3 3 GLY CA C 13 45.183 0.100 . 1 . . . . . 3 GLY CA . 50598 1 15 . 1 . 1 3 3 GLY N N 15 108.802 0.100 . 1 . . . . . 3 GLY N . 50598 1 16 . 1 . 1 4 4 GLY H H 1 8.330 0.005 . 1 . . . . . 4 GLY H . 50598 1 17 . 1 . 1 4 4 GLY HA2 H 1 3.997 0.005 . 1 . . . . . 4 GLY HA . 50598 1 18 . 1 . 1 4 4 GLY HA3 H 1 3.997 0.005 . 1 . . . . . 4 GLY HA . 50598 1 19 . 1 . 1 4 4 GLY C C 13 173.780 0.100 . 1 . . . . . 4 GLY C . 50598 1 20 . 1 . 1 4 4 GLY CA C 13 45.005 0.100 . 1 . . . . . 4 GLY CA . 50598 1 21 . 1 . 1 4 4 GLY N N 15 108.680 0.100 . 1 . . . . . 4 GLY N . 50598 1 22 . 1 . 1 5 5 ASP H H 1 8.349 0.005 . 1 . . . . . 5 ASP H . 50598 1 23 . 1 . 1 5 5 ASP HA H 1 4.791 0.005 . 1 . . . . . 5 ASP HA . 50598 1 24 . 1 . 1 5 5 ASP HB2 H 1 2.969 0.005 . 1 . . . . . 5 ASP HB2 . 50598 1 25 . 1 . 1 5 5 ASP HB3 H 1 2.969 0.005 . 1 . . . . . 5 ASP HB3 . 50598 1 26 . 1 . 1 5 5 ASP C C 13 177.294 0.200 . 1 . . . . . 5 ASP C . 50598 1 27 . 1 . 1 5 5 ASP CA C 13 52.025 0.100 . 1 . . . . . 5 ASP CA . 50598 1 28 . 1 . 1 5 5 ASP CB C 13 38.435 0.100 . 1 . . . . . 5 ASP CB . 50598 1 29 . 1 . 1 5 5 ASP CG C 13 177.511 0.200 . 1 . . . . . 5 ASP CG . 50598 1 30 . 1 . 1 5 5 ASP N N 15 119.328 0.200 . 1 . . . . . 5 ASP N . 50598 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50598 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'reference peptide containing C-term Asp at a pH value of 7.4' _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 $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 2 '2D 1H-13C HSQC' . . . 50598 2 4 '2D 1H-1H COSY' . . . 50598 2 6 '2D 1H-1H TOCSY' . . . 50598 2 10 '2D 1H-15N HSQC' . . . 50598 2 11 '2D 1H-1H ROESY' . . . 50598 2 12 '2D 1H-13C HMBC selective for CO' . . . 50598 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50598 2 2 $software_2 . . 50598 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 1 1 ACE H H 1 2.077 0.005 . 1 . . . . . 1 ACE H . 50598 2 2 . 1 . 1 1 1 ACE C C 13 177.577 0.100 . 1 . . . . . 1 ACE C . 50598 2 3 . 1 . 1 1 1 ACE CH3 C 13 24.481 0.100 . 1 . . . . . 1 ACE CH3 . 50598 2 4 . 1 . 1 2 2 GLY H H 1 8.270 0.005 . 1 . . . . . 2 GLY H . 50598 2 5 . 1 . 1 2 2 GLY HA2 H 1 3.986 0.005 . 1 . . . . . 2 GLY HA . 50598 2 6 . 1 . 1 2 2 GLY HA3 H 1 3.986 0.005 . 1 . . . . . 2 GLY HA . 50598 2 7 . 1 . 1 2 2 GLY C C 13 175.077 0.100 . 1 . . . . . 2 GLY C . 50598 2 8 . 1 . 1 2 2 GLY CA C 13 45.331 0.100 . 5 . . . . . 2 GLY CA . 50598 2 9 . 1 . 1 2 2 GLY N N 15 114.138 0.100 . 1 . . . . . 2 GLY N . 50598 2 10 . 1 . 1 3 3 GLY H H 1 8.406 0.005 . 1 . . . . . 3 GLY H . 50598 2 11 . 1 . 1 3 3 GLY HA2 H 1 4.015 0.005 . 1 . . . . . 3 GLY HA . 50598 2 12 . 1 . 1 3 3 GLY HA3 H 1 4.015 0.005 . 1 . . . . . 3 GLY HA . 50598 2 13 . 1 . 1 3 3 GLY C C 13 174.581 0.100 . 1 . . . . . 3 GLY C . 50598 2 14 . 1 . 1 3 3 GLY CA C 13 45.176 0.100 . 1 . . . . . 3 GLY CA . 50598 2 15 . 1 . 1 3 3 GLY N N 15 108.806 0.100 . 1 . . . . . 3 GLY N . 50598 2 16 . 1 . 1 4 4 GLY H H 1 8.297 0.005 . 1 . . . . . 4 GLY H . 50598 2 17 . 1 . 1 4 4 GLY HA2 H 1 3.988 0.005 . 1 . . . . . 4 GLY HA . 50598 2 18 . 1 . 1 4 4 GLY HA3 H 1 3.988 0.005 . 1 . . . . . 4 GLY HA . 50598 2 19 . 1 . 1 4 4 GLY C C 13 173.111 0.100 . 1 . . . . . 4 GLY C . 50598 2 20 . 1 . 1 4 4 GLY CA C 13 45.068 0.100 . 5 . . . . . 4 GLY CA . 50598 2 21 . 1 . 1 4 4 GLY N N 15 109.261 0.100 . 1 . . . . . 4 GLY N . 50598 2 22 . 1 . 1 5 5 ASP H H 1 8.029 0.005 . 1 . . . . . 5 ASP H . 50598 2 23 . 1 . 1 5 5 ASP HA H 1 4.429 0.005 . 1 . . . . . 5 ASP HA . 50598 2 24 . 1 . 1 5 5 ASP HB2 H 1 2.695 0.005 . 2 . . . . . 5 ASP HB2 . 50598 2 25 . 1 . 1 5 5 ASP HB3 H 1 2.590 0.005 . 2 . . . . . 5 ASP HB3 . 50598 2 26 . 1 . 1 5 5 ASP C C 13 181.007 0.200 . 1 . . . . . 5 ASP C . 50598 2 27 . 1 . 1 5 5 ASP CA C 13 55.868 0.100 . 1 . . . . . 5 ASP CA . 50598 2 28 . 1 . 1 5 5 ASP CB C 13 42.335 0.101 . 1 . . . . . 5 ASP CB . 50598 2 29 . 1 . 1 5 5 ASP CG C 13 181.530 0.200 . 1 . . . . . 5 ASP CG . 50598 2 30 . 1 . 1 5 5 ASP N N 15 125.964 0.200 . 1 . . . . . 5 ASP N . 50598 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 8 50598 2 1 20 50598 2 stop_ save_