################################### # 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 50601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'reference peptide containing isoAspartate at a pH value of 2.3 under denaturing conditions' _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' . . . 50601 1 2 '2D 1H-13C HMBC' . . . 50601 1 3 '2D 1H-1H TOCSY' . . . 50601 1 4 '2D 1H-1H COSY' . . . 50601 1 9 '2D 1H-15N HSQC' . . . 50601 1 10 '2D 1H-1H ROESY' . . . 50601 1 11 '2D 1H-13C HMBC selective for CO' . . . 50601 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 . . 50601 1 2 $software_2 . . 50601 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 2.068 0.005 . 1 . . . . . 1 ACE H . 50601 1 2 . 1 . 1 1 1 ACE CH3 C 13 24.478 0.100 . 1 . . . . . 1 ACE CH3 . 50601 1 3 . 1 . 1 1 1 ACE C C 13 177.586 0.100 . 1 . . . . . 1 ACE C . 50601 1 4 . 1 . 1 2 2 GLY H H 1 8.254 0.005 . 1 . . . . . 2 GLY H . 50601 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.969 0.005 . 1 . . . . . 2 GLY HA . 50601 1 6 . 1 . 1 2 2 GLY HA3 H 1 3.969 0.005 . 1 . . . . . 2 GLY HA . 50601 1 7 . 1 . 1 2 2 GLY C C 13 175.000 0.100 . 1 . . . . . 2 GLY C . 50601 1 8 . 1 . 1 2 2 GLY CA C 13 45.394 0.100 . 5 . . . . . 2 GLY CA . 50601 1 9 . 1 . 1 2 2 GLY N N 15 114.110 0.100 . 1 . . . . . 2 GLY N . 50601 1 10 . 1 . 1 3 3 GLY H H 1 8.345 0.005 . 1 . . . . . 3 GLY H . 50601 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.988 0.005 . 1 . . . . . 3 GLY HA . 50601 1 12 . 1 . 1 3 3 GLY HA3 H 1 3.988 0.005 . 1 . . . . . 3 GLY HA . 50601 1 13 . 1 . 1 3 3 GLY C C 13 173.809 0.100 . 1 . . . . . 3 GLY C . 50601 1 14 . 1 . 1 3 3 GLY CA C 13 44.968 0.100 . 5 . . . . . 3 GLY CA . 50601 1 15 . 1 . 1 3 3 GLY N N 15 108.503 0.100 . 1 . . . . . 3 GLY N . 50601 1 16 . 1 . 1 4 4 IAS H H 1 8.351 0.005 . 1 . . . . . 4 IAS H . 50601 1 17 . 1 . 1 4 4 IAS HA H 1 4.812 0.005 . 1 . . . . . 4 IAS HA . 50601 1 18 . 1 . 1 4 4 IAS HB2 H 1 2.931 0.005 . 1 . . . . . 4 IAS HB . 50601 1 19 . 1 . 1 4 4 IAS HB3 H 1 2.931 0.005 . 1 . . . . . 4 IAS HB . 50601 1 20 . 1 . 1 4 4 IAS C C 13 177.000 0.100 . 1 . . . . . 4 IAS C . 50601 1 21 . 1 . 1 4 4 IAS CA C 13 52.250 0.100 . 1 . . . . . 4 IAS CA . 50601 1 22 . 1 . 1 4 4 IAS CB C 13 39.428 0.100 . 1 . . . . . 4 IAS CB . 50601 1 23 . 1 . 1 4 4 IAS CG C 13 175.510 0.100 . 1 . . . . . 4 IAS CG . 50601 1 24 . 1 . 1 4 4 IAS N N 15 119.335 0.100 . 1 . . . . . 4 IAS N . 50601 1 25 . 1 . 1 5 5 GLY H H 1 8.416 0.005 . 1 . . . . . 5 GLY H . 50601 1 26 . 1 . 1 5 5 GLY HA2 H 1 3.983 0.005 . 1 . . . . . 5 GLY HA . 50601 1 27 . 1 . 1 5 5 GLY HA3 H 1 3.983 0.005 . 1 . . . . . 5 GLY HA . 50601 1 28 . 1 . 1 5 5 GLY C C 13 174.822 0.100 . 1 . . . . . 5 GLY C . 50601 1 29 . 1 . 1 5 5 GLY CA C 13 44.997 0.100 . 5 . . . . . 5 GLY CA . 50601 1 30 . 1 . 1 5 5 GLY N N 15 114.041 0.100 . 1 . . . . . 5 GLY N . 50601 1 31 . 1 . 1 6 6 GLY H H 1 8.327 0.005 . 1 . . . . . 6 GLY H . 50601 1 32 . 1 . 1 6 6 GLY HA2 H 1 3.945 0.005 . 1 . . . . . 6 GLY HA . 50601 1 33 . 1 . 1 6 6 GLY HA3 H 1 3.945 0.005 . 1 . . . . . 6 GLY HA . 50601 1 34 . 1 . 1 6 6 GLY C C 13 176.910 0.100 . 1 . . . . . 6 GLY C . 50601 1 35 . 1 . 1 6 6 GLY CA C 13 44.801 0.100 . 1 . . . . . 6 GLY CA . 50601 1 36 . 1 . 1 6 6 GLY N N 15 109.580 0.100 . 1 . . . . . 6 GLY N . 50601 1 37 . 1 . 1 7 7 NH2 HN1 H 1 7.513 0.100 . 2 . . . . . 6 Gly HN1 . 50601 1 38 . 1 . 1 7 7 NH2 HN2 H 1 7.127 0.100 . 2 . . . . . 6 Gly HN2 . 50601 1 39 . 1 . 1 7 7 NH2 N N 15 107.020 0.100 . 1 . . . . . 6 Gly N . 50601 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 8 50601 1 1 14 50601 1 1 29 50601 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 50601 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'reference peptide containing isoAspartate at a pH value of 7.4 under denaturing conditions' _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 5 '2D 1H-13C HSQC' . . . 50601 2 6 '2D 1H-13C HMBC' . . . 50601 2 7 '2D 1H-1H TOCSY' . . . 50601 2 8 '2D 1H-1H COSY' . . . 50601 2 12 '2D 1H-15N HSQC' . . . 50601 2 13 '2D 1H-1H ROESY' . . . 50601 2 14 '2D 1H-13C HMBC selective for CO' . . . 50601 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 . . 50601 2 2 $software_2 . . 50601 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 2.074 0.005 . 1 . . . . . 1 ACE H . 50601 2 2 . 1 . 1 1 1 ACE CH3 C 13 24.477 0.100 . 1 . . . . . 1 ACE CH3 . 50601 2 3 . 1 . 1 1 1 ACE C C 13 177.530 0.100 . 1 . . . . . 1 ACE C . 50601 2 4 . 1 . 1 2 2 GLY H H 1 8.236 0.005 . 1 . . . . . 2 Gly H . 50601 2 5 . 1 . 1 2 2 GLY HA2 H 1 3.975 0.005 . 1 . . . . . 2 Gly HA . 50601 2 6 . 1 . 1 2 2 GLY HA3 H 1 3.975 0.005 . 1 . . . . . 2 Gly HA . 50601 2 7 . 1 . 1 2 2 GLY C C 13 174.930 0.100 . 1 . . . . . 2 Gly C . 50601 2 8 . 1 . 1 2 2 GLY CA C 13 45.320 0.100 . 5 . . . . . 2 Gly CA . 50601 2 9 . 1 . 1 2 2 GLY N N 15 114.031 0.100 . 1 . . . . . 2 Gly N . 50601 2 10 . 1 . 1 3 3 GLY H H 1 8.326 0.005 . 1 . . . . . 3 Gly H . 50601 2 11 . 1 . 1 3 3 GLY HA2 H 1 3.976 0.005 . 1 . . . . . 3 Gly HA . 50601 2 12 . 1 . 1 3 3 GLY HA3 H 1 3.976 0.005 . 1 . . . . . 3 Gly HA . 50601 2 13 . 1 . 1 3 3 GLY C C 13 173.220 0.100 . 1 . . . . . 3 Gly C . 50601 2 14 . 1 . 1 3 3 GLY CA C 13 45.039 0.100 . 5 . . . . . 3 Gly CA . 50601 2 15 . 1 . 1 3 3 GLY N N 15 108.848 0.100 . 1 . . . . . 3 Gly N . 50601 2 16 . 1 . 1 4 4 IAS H H 1 8.076 0.005 . 1 . . . . . 4 IAS H . 50601 2 17 . 1 . 1 4 4 IAS HA H 1 4.550 0.005 . 1 . . . . . 4 IAS HA . 50601 2 18 . 1 . 1 4 4 IAS HB2 H 1 2.828 0.005 . 2 . . . . . 4 IAS HB2 . 50601 2 19 . 1 . 1 4 4 IAS HB3 H 1 2.750 0.005 . 2 . . . . . 4 IAS HB3 . 50601 2 20 . 1 . 1 4 4 IAS C C 13 179.540 0.100 . 1 . . . . . 4 IAS C . 50601 2 21 . 1 . 1 4 4 IAS CA C 13 54.787 0.100 . 1 . . . . . 4 IAS CA . 50601 2 22 . 1 . 1 4 4 IAS CB C 13 40.839 0.100 . 1 . . . . . 4 IAS CB . 50601 2 23 . 1 . 1 4 4 IAS CG C 13 176.530 0.100 . 1 . . . . . 4 IAS CG . 50601 2 24 . 1 . 1 4 4 IAS N N 15 124.220 0.100 . 1 . . . . . 4 IAS N . 50601 2 25 . 1 . 1 5 5 GLY H H 1 8.350 0.005 . 1 . . . . . 5 Gly H . 50601 2 26 . 1 . 1 5 5 GLY HA2 H 1 3.966 0.005 . 1 . . . . . 5 Gly HA . 50601 2 27 . 1 . 1 5 5 GLY HA3 H 1 3.966 0.005 . 1 . . . . . 5 Gly HA . 50601 2 28 . 1 . 1 5 5 GLY C C 13 175.016 0.100 . 1 . . . . . 5 Gly C . 50601 2 29 . 1 . 1 5 5 GLY CA C 13 43.320 0.100 . 5 . . . . . 5 Gly CA . 50601 2 30 . 1 . 1 5 5 GLY N N 15 114.145 0.100 . 1 . . . . . 5 Gly N . 50601 2 31 . 1 . 1 6 6 GLY H H 1 8.416 0.005 . 1 . . . . . 6 Gly H . 50601 2 32 . 1 . 1 6 6 GLY HA2 H 1 3.937 0.005 . 1 . . . . . 6 Gly HA . 50601 2 33 . 1 . 1 6 6 GLY HA3 H 1 3.937 0.005 . 1 . . . . . 6 Gly HA . 50601 2 34 . 1 . 1 6 6 GLY C C 13 176.953 0.100 . 1 . . . . . 6 Gly C . 50601 2 35 . 1 . 1 6 6 GLY CA C 13 44.824 0.100 . 1 . . . . . 6 Gly CA . 50601 2 36 . 1 . 1 6 6 GLY N N 15 109.737 0.100 . 1 . . . . . 6 Gly N . 50601 2 37 . 1 . 1 7 7 NH2 HN1 H 1 7.506 0.100 . 2 . . . . . 6 Gly HN1 . 50601 2 38 . 1 . 1 7 7 NH2 HN2 H 1 7.129 0.100 . 2 . . . . . 6 Gly HN2 . 50601 2 39 . 1 . 1 7 7 NH2 N N 15 106.985 0.100 . 1 . . . . . 6 Gly N . 50601 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 50601 2 1 14 50601 2 1 29 50601 2 stop_ save_