################################### # 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 50600 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'reference peptide containing Asp-Pro 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' . . . 50600 1 3 '2D 1H-1H COSY' . . . 50600 1 5 '2D 1H-1H TOCSY' . . . 50600 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 . . 50600 1 2 $software_2 . . 50600 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 2.066 0.005 . 1 . . . . . 1 ACE H . 50600 1 2 . 1 . 1 1 1 ACE CH3 C 13 24.464 0.100 . 1 . . . . . 1 ACE CH3 . 50600 1 3 . 1 . 1 1 1 ACE C C 13 177.529 0.100 . 1 . . . . . 1 ACE C . 50600 1 4 . 1 . 1 2 2 GLY HA2 H 1 3.953 0.005 . 1 . . . . . 2 GLY HA . 50600 1 5 . 1 . 1 2 2 GLY HA3 H 1 3.953 0.005 . 1 . . . . . 2 GLY HA . 50600 1 6 . 1 . 1 2 2 GLY C C 13 174.964 0.100 . 1 . . . . . 2 GLY C . 50600 1 7 . 1 . 1 2 2 GLY CA C 13 45.303 0.100 . 5 . . . . . 2 GLY CA . 50600 1 8 . 1 . 1 3 3 GLY HA2 H 1 3.960 0.005 . 1 . . . . . 3 GLY HA . 50600 1 9 . 1 . 1 3 3 GLY HA3 H 1 3.960 0.005 . 1 . . . . . 3 GLY HA . 50600 1 10 . 1 . 1 3 3 GLY C C 13 173.685 0.100 . 1 . . . . . 3 GLY C . 50600 1 11 . 1 . 1 3 3 GLY CA C 13 44.916 0.100 . 5 . . . . . 3 GLY CA . 50600 1 12 . 1 . 1 4 4 ASP HA H 1 5.004 0.005 . 1 . . . . . 4 ASP HA . 50600 1 13 . 1 . 1 4 4 ASP HB2 H 1 2.940 0.005 . 2 . . . . . 4 ASP HB2 . 50600 1 14 . 1 . 1 4 4 ASP HB3 H 1 2.759 0.005 . 2 . . . . . 4 ASP HB3 . 50600 1 15 . 1 . 1 4 4 ASP C C 13 173.145 0.100 . 1 . . . . . 4 ASP C . 50600 1 16 . 1 . 1 4 4 ASP CA C 13 51.156 0.100 . 1 . . . . . 4 ASP CA . 50600 1 17 . 1 . 1 4 4 ASP CB C 13 37.966 0.101 . 1 . . . . . 4 ASP CB . 50600 1 18 . 1 . 1 4 4 ASP CG C 13 177.012 0.100 . 1 . . . . . 4 ASP CG . 50600 1 19 . 1 . 1 5 5 PRO HA H 1 4.431 0.005 . 1 . . . . . 5 PRO HA . 50600 1 20 . 1 . 1 5 5 PRO HB2 H 1 2.290 0.005 . 2 . . . . . 5 PRO HB2 . 50600 1 21 . 1 . 1 5 5 PRO HB3 H 1 2.000 0.005 . 2 . . . . . 5 PRO HB3 . 50600 1 22 . 1 . 1 5 5 PRO HG2 H 1 2.070 0.005 . 2 . . . . . 5 PRO HG2 . 50600 1 23 . 1 . 1 5 5 PRO HG3 H 1 2.022 0.005 . 2 . . . . . 5 PRO HG3 . 50600 1 24 . 1 . 1 5 5 PRO HD2 H 1 3.773 0.005 . 2 . . . . . 5 PRO HD . 50600 1 25 . 1 . 1 5 5 PRO HD3 H 1 3.740 0.005 . 2 . . . . . 5 PRO HD . 50600 1 26 . 1 . 1 5 5 PRO C C 13 177.529 0.100 . 1 . . . . . 5 PRO C . 50600 1 27 . 1 . 1 5 5 PRO CA C 13 63.886 0.100 . 1 . . . . . 5 PRO CA . 50600 1 28 . 1 . 1 5 5 PRO CB C 13 32.035 0.100 . 1 . . . . . 5 PRO CB . 50600 1 29 . 1 . 1 5 5 PRO CG C 13 27.421 0.100 . 1 . . . . . 5 PRO CG . 50600 1 30 . 1 . 1 5 5 PRO CD C 13 50.714 0.100 . 1 . . . . . 5 PRO CD . 50600 1 31 . 1 . 1 6 6 GLY HA2 H 1 3.998 0.005 . 1 . . . . . 6 GLY HA . 50600 1 32 . 1 . 1 6 6 GLY HA3 H 1 3.998 0.005 . 1 . . . . . 6 GLY HA . 50600 1 33 . 1 . 1 6 6 GLY C C 13 174.593 0.100 . 1 . . . . . 6 GLY C . 50600 1 34 . 1 . 1 6 6 GLY CA C 13 45.255 0.100 . 1 . . . . . 6 GLY CA . 50600 1 35 . 1 . 1 7 7 GLY HA2 H 1 3.935 0.005 . 1 . . . . . 7 GLY HA . 50600 1 36 . 1 . 1 7 7 GLY HA3 H 1 3.935 0.005 . 1 . . . . . 7 GLY HA . 50600 1 37 . 1 . 1 7 7 GLY C C 13 176.724 0.100 . 1 . . . . . 7 GLY C . 50600 1 38 . 1 . 1 7 7 GLY CA C 13 44.823 0.100 . 1 . . . . . 7 GLY CA . 50600 1 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 7 50600 1 1 11 50600 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 50600 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'reference peptide containing Asp-Pro 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' . . . 50600 2 4 '2D 1H-1H COSY' . . . 50600 2 6 '2D 1H-1H TOCSY' . . . 50600 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 . . 50600 2 2 $software_2 . . 50600 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 2.067 0.005 . 1 . . . . . 1 ACE H . 50600 2 2 . 1 . 1 1 1 ACE CH3 C 13 24.467 0.100 . 1 . . . . . 1 ACE CH3 . 50600 2 3 . 1 . 1 1 1 ACE C C 13 177.501 0.100 . 1 . . . . . 1 ACE C . 50600 2 4 . 1 . 1 2 2 GLY HA2 H 1 3.960 0.005 . 1 . . . . . 2 GLY HA . 50600 2 5 . 1 . 1 2 2 GLY HA3 H 1 3.960 0.005 . 1 . . . . . 2 GLY HA . 50600 2 6 . 1 . 1 2 2 GLY C C 13 174.783 0.100 . 1 . . . . . 2 GLY C . 50600 2 7 . 1 . 1 2 2 GLY CA C 13 45.317 0.100 . 5 . . . . . 2 GLY CA . 50600 2 8 . 1 . 1 3 3 GLY HA2 H 1 3.962 0.005 . 1 . . . . . 3 GLY HA . 50600 2 9 . 1 . 1 3 3 GLY HA3 H 1 3.962 0.005 . 1 . . . . . 3 GLY HA . 50600 2 10 . 1 . 1 3 3 GLY C C 13 173.580 0.100 . 1 . . . . . 3 GLY C . 50600 2 11 . 1 . 1 3 3 GLY CA C 13 44.783 0.100 . 5 . . . . . 3 GLY CA . 50600 2 12 . 1 . 1 4 4 ASP HA H 1 4.889 0.005 . 1 . . . . . 4 ASP HA . 50600 2 13 . 1 . 1 4 4 ASP HB2 H 1 2.727 0.005 . 2 . . . . . 4 ASP HB2 . 50600 2 14 . 1 . 1 4 4 ASP HB3 H 1 2.559 0.005 . 2 . . . . . 4 ASP HB3 . 50600 2 15 . 1 . 1 4 4 ASP C C 13 175.123 0.100 . 1 . . . . . 4 ASP C . 50600 2 16 . 1 . 1 4 4 ASP CA C 13 52.423 0.100 . 1 . . . . . 4 ASP CA . 50600 2 17 . 1 . 1 4 4 ASP CB C 13 41.331 0.100 . 1 . . . . . 4 ASP CB . 50600 2 18 . 1 . 1 4 4 ASP CG C 13 180.074 0.100 . 1 . . . . . 4 ASP CG . 50600 2 19 . 1 . 1 5 5 PRO HA H 1 4.445 0.005 . 1 . . . . . 5 PRO HA . 50600 2 20 . 1 . 1 5 5 PRO HB2 H 1 2.296 0.005 . 2 . . . . . 5 PRO HB2 . 50600 2 21 . 1 . 1 5 5 PRO HB3 H 1 2.010 0.005 . 2 . . . . . 5 PRO HB3 . 50600 2 22 . 1 . 1 5 5 PRO HG2 H 1 2.043 0.005 . 1 . . . . . 5 PRO HG . 50600 2 23 . 1 . 1 5 5 PRO HG3 H 1 2.043 0.005 . 1 . . . . . 5 PRO HG . 50600 2 24 . 1 . 1 5 5 PRO HD2 H 1 3.886 0.005 . 2 . . . . . 5 PRO HD2 . 50600 2 25 . 1 . 1 5 5 PRO HD3 H 1 3.790 0.005 . 2 . . . . . 5 PRO HD3 . 50600 2 26 . 1 . 1 5 5 PRO C C 13 177.700 0.100 . 1 . . . . . 5 PRO C . 50600 2 27 . 1 . 1 5 5 PRO CA C 13 63.879 0.100 . 1 . . . . . 5 PRO CA . 50600 2 28 . 1 . 1 5 5 PRO CB C 13 32.069 0.100 . 1 . . . . . 5 PRO CB . 50600 2 29 . 1 . 1 5 5 PRO CG C 13 27.300 0.100 . 1 . . . . . 5 PRO CG . 50600 2 30 . 1 . 1 5 5 PRO CD C 13 50.849 0.100 . 1 . . . . . 5 PRO CD . 50600 2 31 . 1 . 1 6 6 GLY HA2 H 1 3.995 0.005 . 1 . . . . . 6 GLY HA . 50600 2 32 . 1 . 1 6 6 GLY HA3 H 1 3.995 0.005 . 1 . . . . . 6 GLY HA . 50600 2 33 . 1 . 1 6 6 GLY C C 13 174.630 0.100 . 1 . . . . . 6 GLY C . 50600 2 34 . 1 . 1 6 6 GLY CA C 13 45.355 0.100 . 1 . . . . . 6 GLY CA . 50600 2 35 . 1 . 1 7 7 GLY HA2 H 1 3.936 0.005 . 1 . . . . . 7 GLY HA . 50600 2 36 . 1 . 1 7 7 GLY HA3 H 1 3.936 0.005 . 1 . . . . . 7 GLY HA . 50600 2 37 . 1 . 1 7 7 GLY C C 13 176.798 0.100 . 1 . . . . . 7 GLY C . 50600 2 38 . 1 . 1 7 7 GLY CA C 13 44.875 0.100 . 1 . . . . . 7 GLY CA . 50600 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 7 50600 2 1 11 50600 2 stop_ save_