################################### # 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_pH_2_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_2_3 _Assigned_chem_shift_list.Entry_ID 28125 _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 1H-13C HSQC' . . . 28125 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 H1 H 1 2.050 0.005 . 1 . . . . . 1 ACE H1 . 28125 1 2 . 1 . 1 1 1 ACE H2 H 1 2.050 0.005 . 1 . . . . . 1 ACE H2 . 28125 1 3 . 1 . 1 1 1 ACE H3 H 1 2.050 0.005 . 1 . . . . . 1 ACE H3 . 28125 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.435 0.100 . 1 . . . . . 1 ACE CH3 . 28125 1 5 . 1 . 1 2 2 GLY HA2 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 1 6 . 1 . 1 2 2 GLY HA3 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 1 7 . 1 . 1 2 2 GLY CA C 13 45.369 0.100 . 5 . . . . . 2 GLY CA . 28125 1 8 . 1 . 1 3 3 GLY HA2 H 1 4.008 0.005 . 5 . . . . . 3 GLY HA . 28125 1 9 . 1 . 1 3 3 GLY HA3 H 1 4.008 0.005 . 5 . . . . . 3 GLY HA . 28125 1 10 . 1 . 1 3 3 GLY CA C 13 45.297 0.100 . 5 . . . . . 3 GLY CA . 28125 1 11 . 1 . 1 4 4 KYN HA H 1 5.001 0.005 . 1 . . . . . 4 KYN HA . 28125 1 12 . 1 . 1 4 4 KYN HB H 1 3.688 0.005 . 1 . . . . . 4 KYN HB . 28125 1 13 . 1 . 1 4 4 KYN HD1 H 1 7.142 0.005 . 1 . . . . . 4 KYN HD1 . 28125 1 14 . 1 . 1 4 4 KYN HE1 H 1 7.574 0.005 . 1 . . . . . 4 KYN HE1 . 28125 1 15 . 1 . 1 4 4 KYN HE2 H 1 7.977 0.005 . 1 . . . . . 4 KYN HE2 . 28125 1 16 . 1 . 1 4 4 KYN HZ H 1 7.167 0.005 . 1 . . . . . 4 KYN HZ . 28125 1 17 . 1 . 1 4 4 KYN C C 13 176.393 0.100 . 1 . . . . . 4 KYN C . 28125 1 18 . 1 . 1 4 4 KYN C1 C 13 203.002 0.100 . 1 . . . . . 4 KYN C1 . 28125 1 19 . 1 . 1 4 4 KYN CA C 13 52.485 0.100 . 1 . . . . . 4 KYN CA . 28125 1 20 . 1 . 1 4 4 KYN CB C 13 43.059 0.100 . 1 . . . . . 4 KYN CB . 28125 1 21 . 1 . 1 4 4 KYN CG C 13 144.811 0.100 . 1 . . . . . 4 KYN CG . 28125 1 22 . 1 . 1 4 4 KYN CD1 C 13 123.707 0.100 . 1 . . . . . 4 KYN CD1 . 28125 1 23 . 1 . 1 4 4 KYN CD2 C 13 124.375 0.100 . 1 . . . . . 4 KYN CD2 . 28125 1 24 . 1 . 1 4 4 KYN CE1 C 13 138.265 0.100 . 1 . . . . . 4 KYN CE1 . 28125 1 25 . 1 . 1 4 4 KYN CE2 C 13 134.368 0.100 . 1 . . . . . 4 KYN CE2 . 28125 1 26 . 1 . 1 4 4 KYN CZ C 13 124.829 0.100 . 1 . . . . . 4 KYN CZ . 28125 1 27 . 1 . 1 5 5 GLY HA2 H 1 4.008 0.005 . 5 . . . . . 5 GLY HA . 28125 1 28 . 1 . 1 5 5 GLY HA3 H 1 4.008 0.005 . 5 . . . . . 5 GLY HA . 28125 1 29 . 1 . 1 5 5 GLY CA C 13 45.297 0.100 . 5 . . . . . 5 GLY CA . 28125 1 30 . 1 . 1 6 6 GLY HA2 H 1 3.950 0.005 . 5 . . . . . 6 GLY HA . 28125 1 31 . 1 . 1 6 6 GLY HA3 H 1 3.950 0.005 . 5 . . . . . 6 GLY HA . 28125 1 32 . 1 . 1 6 6 GLY CA C 13 44.768 0.100 . 5 . . . . . 6 GLY CA . 28125 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_pH_7_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4 _Assigned_chem_shift_list.Entry_ID 28125 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 $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 4 '2D 1H-13C HSQC' . . . 28125 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 H1 H 1 2.047 0.005 . 1 . . . . . 1 ACE H1 . 28125 2 2 . 1 . 1 1 1 ACE H2 H 1 2.047 0.005 . 1 . . . . . 1 ACE H2 . 28125 2 3 . 1 . 1 1 1 ACE H3 H 1 2.047 0.005 . 1 . . . . . 1 ACE H3 . 28125 2 4 . 1 . 1 1 1 ACE CH3 C 13 24.433 0.100 . 1 . . . . . 1 ACE CH3 . 28125 2 5 . 1 . 1 2 2 GLY HA2 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 2 6 . 1 . 1 2 2 GLY HA3 H 1 3.954 0.005 . 5 . . . . . 2 GLY HA . 28125 2 7 . 1 . 1 2 2 GLY CA C 13 45.349 0.100 . 5 . . . . . 2 GLY CA . 28125 2 8 . 1 . 1 3 3 GLY HA2 H 1 4.006 0.005 . 5 . . . . . 3 GLY HA . 28125 2 9 . 1 . 1 3 3 GLY HA3 H 1 4.006 0.005 . 5 . . . . . 3 GLY HA . 28125 2 10 . 1 . 1 3 3 GLY CA C 13 45.259 0.100 . 5 . . . . . 3 GLY CA . 28125 2 11 . 1 . 1 4 4 KYN HA H 1 4.964 0.005 . 1 . . . . . 4 KYN HA . 28125 2 12 . 1 . 1 4 4 KYN HB H 1 3.676 0.005 . 2 . . . . . 4 KYN HB . 28125 2 13 . 1 . 1 4 4 KYN HD1 H 1 6.783 0.005 . 1 . . . . . 4 KYN HD1 . 28125 2 14 . 1 . 1 4 4 KYN HE1 H 1 7.403 0.005 . 1 . . . . . 4 KYN HE1 . 28125 2 15 . 1 . 1 4 4 KYN HE2 H 1 7.818 0.005 . 1 . . . . . 4 KYN HE2 . 28125 2 16 . 1 . 1 4 4 KYN HZ H 1 6.846 0.005 . 1 . . . . . 4 KYN HZ . 28125 2 17 . 1 . 1 4 4 KYN HBA H 1 3.602 0.005 . 2 . . . . . 4 KYN HBA . 28125 2 18 . 1 . 1 4 4 KYN C1 C 13 202.986 0.100 . 1 . . . . . 4 KYN C1 . 28125 2 19 . 1 . 1 4 4 KYN CA C 13 52.671 0.100 . 1 . . . . . 4 KYN CA . 28125 2 20 . 1 . 1 4 4 KYN CB C 13 42.836 0.100 . 1 . . . . . 4 KYN CB . 28125 2 21 . 1 . 1 4 4 KYN CG C 13 153.204 0.100 . 1 . . . . . 4 KYN CG . 28125 2 22 . 1 . 1 4 4 KYN CD1 C 13 119.387 0.100 . 1 . . . . . 4 KYN CD1 . 28125 2 23 . 1 . 1 4 4 KYN CD2 C 13 120.098 0.100 . 1 . . . . . 4 KYN CD2 . 28125 2 24 . 1 . 1 4 4 KYN CE1 C 13 138.343 0.100 . 1 . . . . . 4 KYN CE1 . 28125 2 25 . 1 . 1 4 4 KYN CE2 C 13 134.162 0.100 . 1 . . . . . 4 KYN CE2 . 28125 2 26 . 1 . 1 4 4 KYN CZ C 13 120.662 0.100 . 1 . . . . . 4 KYN CZ . 28125 2 27 . 1 . 1 5 5 GLY HA2 H 1 4.006 0.005 . 5 . . . . . 5 GLY HA . 28125 2 28 . 1 . 1 5 5 GLY HA3 H 1 4.006 0.005 . 5 . . . . . 5 GLY HA . 28125 2 29 . 1 . 1 5 5 GLY CA C 13 45.259 0.100 . 5 . . . . . 5 GLY CA . 28125 2 30 . 1 . 1 6 6 GLY HA2 H 1 3.951 0.005 . 5 . . . . . 6 GLY HA . 28125 2 31 . 1 . 1 6 6 GLY HA3 H 1 3.951 0.005 . 5 . . . . . 6 GLY HA . 28125 2 32 . 1 . 1 6 6 GLY CA C 13 44.745 0.100 . 5 . . . . . 6 GLY CA . 28125 2 stop_ save_