################################### # 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 52049 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name VAQAQINI _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 DARR' . . . 52049 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 . . 52049 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 VAL C C 13 170.894 0.085 . 1 . . . . . 101 VAL C . 52049 1 2 . 1 . 1 1 1 VAL CA C 13 60.812 0.051 . 1 . . . . . 101 VAL CA . 52049 1 3 . 1 . 1 1 1 VAL CB C 13 33.112 0.102 . 1 . . . . . 101 VAL CB . 52049 1 4 . 1 . 1 1 1 VAL CG1 C 13 20.176 0.336 . . . . . . . 101 VAL CG1 . 52049 1 5 . 1 . 1 1 1 VAL CG2 C 13 18.821 0.125 . . . . . . . 101 VAL CG2 . 52049 1 6 . 1 . 1 2 2 ALA C C 13 174.009 0.032 . 1 . . . . . 102 ALA C . 52049 1 7 . 1 . 1 2 2 ALA CA C 13 49.519 0.159 . 1 . . . . . 102 ALA CA . 52049 1 8 . 1 . 1 2 2 ALA CB C 13 38.298 12.974 . 1 . . . . . 102 ALA CB . 52049 1 9 . 1 . 1 3 3 GLN C C 13 173.517 0.069 . 1 . . . . . 103 GLN C . 52049 1 10 . 1 . 1 3 3 GLN CA C 13 53.895 0.067 . 1 . . . . . 103 GLN CA . 52049 1 11 . 1 . 1 3 3 GLN CB C 13 55.329 52.895 . 1 . . . . . 103 GLN CB . 52049 1 12 . 1 . 1 3 3 GLN CG C 13 32.494 0.585 . 1 . . . . . 103 GLN CG . 52049 1 13 . 1 . 1 4 4 ALA C C 13 175.108 0.022 . 1 . . . . . 104 ALA C . 52049 1 14 . 1 . 1 4 4 ALA CA C 13 49.360 0.088 . 1 . . . . . 104 ALA CA . 52049 1 15 . 1 . 1 4 4 ALA CB C 13 26.612 8.627 . 1 . . . . . 104 ALA CB . 52049 1 16 . 1 . 1 5 5 GLN C C 13 174.658 0.065 . 1 . . . . . 105 GLN C . 52049 1 17 . 1 . 1 5 5 GLN CA C 13 53.991 0.069 . 1 . . . . . 105 GLN CA . 52049 1 18 . 1 . 1 5 5 GLN CB C 13 31.691 0.298 . 1 . . . . . 105 GLN CB . 52049 1 19 . 1 . 1 5 5 GLN CG C 13 31.602 0.060 . 1 . . . . . 105 GLN CG . 52049 1 20 . 1 . 1 6 6 ILE C C 13 174.386 0.039 . 1 . . . . . 106 ILE C . 52049 1 21 . 1 . 1 6 6 ILE CA C 13 59.809 0.083 . 1 . . . . . 106 ILE CA . 52049 1 22 . 1 . 1 6 6 ILE CB C 13 42.129 0.007 . 1 . . . . . 106 ILE CB . 52049 1 23 . 1 . 1 6 6 ILE CG1 C 13 28.345 0.007 . 1 . . . . . 106 ILE CG1 . 52049 1 24 . 1 . 1 6 6 ILE CG2 C 13 16.507 0.007 . 1 . . . . . 106 ILE CG2 . 52049 1 25 . 1 . 1 6 6 ILE CD1 C 13 14.878 0.007 . 1 . . . . . 106 ILE CD1 . 52049 1 26 . 1 . 1 7 7 ASN C C 13 172.263 0.558 . 1 . . . . . 107 ASN C . 52049 1 27 . 1 . 1 7 7 ASN CA C 13 52.610 0.080 . 1 . . . . . 107 ASN CA . 52049 1 28 . 1 . 1 7 7 ASN CB C 13 41.551 0.128 . 1 . . . . . 107 ASN CB . 52049 1 29 . 1 . 1 8 8 ILE C C 13 176.346 1.350 . 1 . . . . . 108 ILE C . 52049 1 30 . 1 . 1 8 8 ILE CA C 13 58.962 0.520 . 1 . . . . . 108 ILE CA . 52049 1 31 . 1 . 1 8 8 ILE CB C 13 39.914 0.183 . 1 . . . . . 108 ILE CB . 52049 1 32 . 1 . 1 8 8 ILE CG1 C 13 26.944 0.120 . 1 . . . . . 108 ILE CG1 . 52049 1 33 . 1 . 1 8 8 ILE CG2 C 13 30.174 42.241 . 1 . . . . . 108 ILE CG2 . 52049 1 34 . 1 . 1 8 8 ILE CD1 C 13 13.626 0.265 . 1 . . . . . 108 ILE CD1 . 52049 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 52049 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name GUCA _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 13C-13C DARR' . . . 52049 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 . . 52049 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 . 2 . 2 1 1 G C8 C 13 131.001 0.160 . 1 . . . . . 121 G C8 . 52049 2 2 . 2 . 2 2 2 U C6 C 13 143.857 0.203 . 1 . . . . . 122 U C6 . 52049 2 3 . 2 . 2 3 3 C C6 C 13 138.397 0.070 . 1 . . . . . 123 C C6 . 52049 2 4 . 2 . 2 4 4 A C2 C 13 152.027 0.208 . 1 . . . . . 124 A C2 . 52049 2 5 . 2 . 2 4 4 A C8 C 13 142.084 0.169 . 1 . . . . . 124 A C8 . 52049 2 stop_ save_