################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28029 _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 . _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 13C/13C spin diffusion' . . . 28029 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 2 2 GLY C C 13 172.700 . . . . . . . . 51 G C . 28029 1 2 . 1 . 1 2 2 GLY CA C 13 44.800 . . . . . . . . 51 G CA . 28029 1 3 . 1 . 1 3 3 GLN C C 13 174.800 . . . . . . . . 52 Q C . 28029 1 4 . 1 . 1 3 3 GLN CA C 13 54.400 . . . . . . . . 52 Q CA . 28029 1 5 . 1 . 1 3 3 GLN CB C 13 34.100 . . . . . . . . 52 Q CB . 28029 1 6 . 1 . 1 4 4 SER C C 13 171.900 . . . . . . . . 53 S C . 28029 1 7 . 1 . 1 4 4 SER CA C 13 56.300 . . . . . . . . 53 S CA . 28029 1 8 . 1 . 1 4 4 SER CB C 13 65.900 . . . . . . . . 53 S CB . 28029 1 9 . 1 . 1 5 5 SER C C 13 172.400 . . . . . . . . 54 S C . 28029 1 10 . 1 . 1 5 5 SER CA C 13 65.200 . . . . . . . . 54 S CA . 28029 1 11 . 1 . 1 5 5 SER CB C 13 57.600 . . . . . . . . 54 S CB . 28029 1 12 . 1 . 1 6 6 TYR C C 13 174.800 . . . . . . . . 55 Y C . 28029 1 13 . 1 . 1 6 6 TYR CA C 13 59.800 . . . . . . . . 55 Y CA . 28029 1 14 . 1 . 1 6 6 TYR CB C 13 40.600 . . . . . . . . 55 Y CB . 28029 1 15 . 1 . 1 7 7 SER C C 13 172.300 . . . . . . . . 56 S C . 28029 1 16 . 1 . 1 7 7 SER CA C 13 58.200 . . . . . . . . 56 S CA . 28029 1 17 . 1 . 1 7 7 SER CB C 13 65.400 . . . . . . . . 56 S CB . 28029 1 18 . 1 . 1 8 8 SER C C 13 173.700 . . . . . . . . 57 S C . 28029 1 19 . 1 . 1 8 8 SER CA C 13 55.900 . . . . . . . . 57 S CA . 28029 1 20 . 1 . 1 8 8 SER CB C 13 67.200 . . . . . . . . 57 S CB . 28029 1 21 . 1 . 1 10 10 GLY C C 13 172.500 . . . . . . . . 59 G C . 28029 1 22 . 1 . 1 10 10 GLY CA C 13 45.500 . . . . . . . . 59 G CA . 28029 1 23 . 1 . 1 11 11 GLN C C 13 174.600 . . . . . . . . 60 Q C . 28029 1 24 . 1 . 1 11 11 GLN CA C 13 55.000 . . . . . . . . 60 Q CA . 28029 1 25 . 1 . 1 11 11 GLN CB C 13 33.200 . . . . . . . . 60 Q CB . 28029 1 26 . 1 . 1 13 13 GLN C C 13 174.900 . . . . . . . . 62 Q C . 28029 1 27 . 1 . 1 13 13 GLN CA C 13 55.400 . . . . . . . . 62 Q CA . 28029 1 28 . 1 . 1 13 13 GLN CB C 13 31.900 . . . . . . . . 62 Q CB . 28029 1 29 . 1 . 1 14 14 ASN C C 13 175.200 . . . . . . . . 63 N C . 28029 1 30 . 1 . 1 14 14 ASN CA C 13 53.100 . . . . . . . . 63 N CA . 28029 1 31 . 1 . 1 14 14 ASN CB C 13 40.700 . . . . . . . . 63 N CB . 28029 1 32 . 1 . 1 15 15 THR C C 13 175.000 . . . . . . . . 64 T C . 28029 1 33 . 1 . 1 15 15 THR CA C 13 60.200 . . . . . . . . 64 T CA . 28029 1 34 . 1 . 1 15 15 THR CB C 13 70.300 . . . . . . . . 64 T CB . 28029 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 28029 _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 . _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 13C/13C spin diffusion' . . . 28029 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 2 2 GLY C C 13 172.600 . . . . . . . . 51 G C . 28029 2 2 . 1 . 1 2 2 GLY CA C 13 45.100 . . . . . . . . 51 G CA . 28029 2 3 . 1 . 1 3 3 GLN C C 13 175.200 . . . . . . . . 52 Q C . 28029 2 4 . 1 . 1 3 3 GLN CA C 13 54.300 . . . . . . . . 52 Q CA . 28029 2 5 . 1 . 1 3 3 GLN CB C 13 33.900 . . . . . . . . 52 Q CB . 28029 2 6 . 1 . 1 4 4 SER C C 13 171.900 . . . . . . . . 53 S C . 28029 2 7 . 1 . 1 4 4 SER CA C 13 56.500 . . . . . . . . 53 S CA . 28029 2 8 . 1 . 1 4 4 SER CB C 13 66.200 . . . . . . . . 53 S CB . 28029 2 9 . 1 . 1 5 5 SER C C 13 172.300 . . . . . . . . 54 S C . 28029 2 10 . 1 . 1 5 5 SER CA C 13 65.400 . . . . . . . . 54 S CA . 28029 2 11 . 1 . 1 5 5 SER CB C 13 57.200 . . . . . . . . 54 S CB . 28029 2 12 . 1 . 1 6 6 TYR C C 13 175.000 . . . . . . . . 55 Y C . 28029 2 13 . 1 . 1 6 6 TYR CA C 13 57.600 . . . . . . . . 55 Y CA . 28029 2 14 . 1 . 1 6 6 TYR CB C 13 42.500 . . . . . . . . 55 Y CB . 28029 2 15 . 1 . 1 7 7 SER C C 13 174.300 . . . . . . . . 56 S C . 28029 2 16 . 1 . 1 7 7 SER CA C 13 58.100 . . . . . . . . 56 S CA . 28029 2 17 . 1 . 1 7 7 SER CB C 13 67.800 . . . . . . . . 56 S CB . 28029 2 18 . 1 . 1 8 8 SER C C 13 172.700 . . . . . . . . 57 S C . 28029 2 19 . 1 . 1 8 8 SER CA C 13 56.400 . . . . . . . . 57 S CA . 28029 2 20 . 1 . 1 8 8 SER CB C 13 65.700 . . . . . . . . 57 S CB . 28029 2 21 . 1 . 1 10 10 GLY C C 13 172.100 . . . . . . . . 59 G C . 28029 2 22 . 1 . 1 10 10 GLY CA C 13 45.800 . . . . . . . . 59 G CA . 28029 2 23 . 1 . 1 11 11 GLN C C 13 175.700 . . . . . . . . 60 Q C . 28029 2 24 . 1 . 1 11 11 GLN CA C 13 54.800 . . . . . . . . 60 Q CA . 28029 2 25 . 1 . 1 11 11 GLN CB C 13 33.600 . . . . . . . . 60 Q CB . 28029 2 26 . 1 . 1 13 13 GLN C C 13 175.100 . . . . . . . . 62 Q C . 28029 2 27 . 1 . 1 13 13 GLN CA C 13 55.500 . . . . . . . . 62 Q CA . 28029 2 28 . 1 . 1 13 13 GLN CB C 13 31.700 . . . . . . . . 62 Q CB . 28029 2 29 . 1 . 1 14 14 ASN C C 13 175.200 . . . . . . . . 63 N C . 28029 2 30 . 1 . 1 14 14 ASN CA C 13 53.400 . . . . . . . . 63 N CA . 28029 2 31 . 1 . 1 14 14 ASN CB C 13 40.900 . . . . . . . . 63 N CB . 28029 2 32 . 1 . 1 15 15 THR C C 13 174.600 . . . . . . . . 64 T C . 28029 2 33 . 1 . 1 15 15 THR CA C 13 61.700 . . . . . . . . 64 T CA . 28029 2 34 . 1 . 1 15 15 THR CB C 13 71.200 . . . . . . . . 64 T CB . 28029 2 stop_ save_