################################### # 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 50599 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'reference peptide containing N-term 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' . . . 50599 1 3 '2D 1H-1H COSY' . . . 50599 1 5 '2D 1H-1H TOCSY' . . . 50599 1 7 '2D 1H-13C HMBC' . . . 50599 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 . . 50599 1 2 $software_2 . . 50599 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 PRO HA H 1 4.442 0.005 . 1 . . . . . 1 PRO HA . 50599 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.488 0.005 . 2 . . . . . 1 PRO HB2 . 50599 1 3 . 1 . 1 1 1 PRO HB3 H 1 2.107 0.005 . 2 . . . . . 1 PRO HB3 . 50599 1 4 . 1 . 1 1 1 PRO HG2 H 1 2.084 0.005 . 1 . . . . . 1 PRO HG . 50599 1 5 . 1 . 1 1 1 PRO HG3 H 1 2.084 0.005 . 1 . . . . . 1 PRO HG . 50599 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.443 0.005 . 2 . . . . . 1 PRO HD2 . 50599 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.405 0.005 . 2 . . . . . 1 PRO HD3 . 50599 1 8 . 1 . 1 1 1 PRO C C 13 173.033 0.100 . 1 . . . . . 1 PRO C . 50599 1 9 . 1 . 1 1 1 PRO CA C 13 62.615 0.100 . 1 . . . . . 1 PRO CA . 50599 1 10 . 1 . 1 1 1 PRO CB C 13 32.353 0.101 . 1 . . . . . 1 PRO CB . 50599 1 11 . 1 . 1 1 1 PRO CG C 13 26.672 0.100 . 1 . . . . . 1 PRO CG . 50599 1 12 . 1 . 1 1 1 PRO CD C 13 49.268 0.100 . 1 . . . . . 1 PRO CD . 50599 1 13 . 1 . 1 2 2 GLY HA2 H 1 4.084 0.005 . 1 . . . . . 2 GLY HA . 50599 1 14 . 1 . 1 2 2 GLY HA3 H 1 4.084 0.005 . 1 . . . . . 2 GLY HA . 50599 1 15 . 1 . 1 2 2 GLY C C 13 174.242 0.100 . 1 . . . . . 2 GLY C . 50599 1 16 . 1 . 1 2 2 GLY CA C 13 45.271 0.100 . 1 . . . . . 2 GLY CA . 50599 1 17 . 1 . 1 3 3 GLY HA2 H 1 4.019 0.005 . 1 . . . . . 3 GLY HA . 50599 1 18 . 1 . 1 3 3 GLY HA3 H 1 4.019 0.005 . 1 . . . . . 3 GLY HA . 50599 1 19 . 1 . 1 3 3 GLY C C 13 174.609 0.100 . 1 . . . . . 3 GLY C . 50599 1 20 . 1 . 1 3 3 GLY CA C 13 45.236 0.100 . 1 . . . . . 3 GLY CA . 50599 1 21 . 1 . 1 4 4 GLY HA2 H 1 3.946 0.005 . 1 . . . . . 4 GLY HA . 50599 1 22 . 1 . 1 4 4 GLY HA3 H 1 3.946 0.005 . 1 . . . . . 4 GLY HA . 50599 1 23 . 1 . 1 4 4 GLY C C 13 176.759 0.100 . 1 . . . . . 4 GLY C . 50599 1 24 . 1 . 1 4 4 GLY CA C 13 44.762 0.100 . 1 . . . . . 4 GLY CA . 50599 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 50599 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'reference peptide containing N-term Pro at a pH value of 7.4' _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 2 '2D 1H-13C HSQC' . . . 50599 2 4 '2D 1H-1H COSY' . . . 50599 2 6 '2D 1H-1H TOCSY' . . . 50599 2 7 '2D 1H-13C HMBC' . . . 50599 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 . . 50599 2 2 $software_2 . . 50599 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 PRO HA H 1 4.410 0.005 . 1 . . . . . 1 PRO HA . 50599 2 2 . 1 . 1 1 1 PRO HB2 H 1 2.470 0.005 . 2 . . . . . 1 PRO HB2 . 50599 2 3 . 1 . 1 1 1 PRO HB3 H 1 2.088 0.005 . 2 . . . . . 1 PRO HB3 . 50599 2 4 . 1 . 1 1 1 PRO HG2 H 1 2.071 0.005 . 1 . . . . . 1 PRO HG . 50599 2 5 . 1 . 1 1 1 PRO HG3 H 1 2.071 0.005 . 1 . . . . . 1 PRO HG . 50599 2 6 . 1 . 1 1 1 PRO HD2 H 1 3.410 0.005 . 2 . . . . . 1 PRO HD2 . 50599 2 7 . 1 . 1 1 1 PRO HD3 H 1 3.390 0.005 . 2 . . . . . 1 PRO HD3 . 50599 2 8 . 1 . 1 1 1 PRO C C 13 173.418 0.100 . 1 . . . . . 1 PRO C . 50599 2 9 . 1 . 1 1 1 PRO CA C 13 62.616 0.100 . 1 . . . . . 1 PRO CA . 50599 2 10 . 1 . 1 1 1 PRO CB C 13 32.371 0.101 . 1 . . . . . 1 PRO CB . 50599 2 11 . 1 . 1 1 1 PRO CG C 13 26.717 0.100 . 1 . . . . . 1 PRO CG . 50599 2 12 . 1 . 1 1 1 PRO CD C 13 49.257 0.101 . 1 . . . . . 1 PRO CD . 50599 2 13 . 1 . 1 2 2 GLY HA2 H 1 4.081 0.005 . 1 . . . . . 2 GLY HA . 50599 2 14 . 1 . 1 2 2 GLY HA3 H 1 4.081 0.005 . 1 . . . . . 2 GLY HA . 50599 2 15 . 1 . 1 2 2 GLY C C 13 174.250 0.100 . 1 . . . . . 2 GLY C . 50599 2 16 . 1 . 1 2 2 GLY CA C 13 44.250 0.100 . 1 . . . . . 2 GLY CA . 50599 2 17 . 1 . 1 3 3 GLY HA2 H 1 4.020 0.005 . 1 . . . . . 3 GLY HA . 50599 2 18 . 1 . 1 3 3 GLY HA3 H 1 4.020 0.005 . 1 . . . . . 3 GLY HA . 50599 2 19 . 1 . 1 3 3 GLY C C 13 174.562 0.100 . 1 . . . . . 3 GLY C . 50599 2 20 . 1 . 1 3 3 GLY CA C 13 45.210 0.100 . 1 . . . . . 3 GLY CA . 50599 2 21 . 1 . 1 4 4 GLY HA2 H 1 3.946 0.005 . 1 . . . . . 4 GLY HA . 50599 2 22 . 1 . 1 4 4 GLY HA3 H 1 3.946 0.005 . 1 . . . . . 4 GLY HA . 50599 2 23 . 1 . 1 4 4 GLY C C 13 176.718 0.100 . 1 . . . . . 4 GLY C . 50599 2 24 . 1 . 1 4 4 GLY CA C 13 44.754 0.100 . 1 . . . . . 4 GLY CA . 50599 2 stop_ save_