################################### # 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 21102 _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 $AmB:Erg_Complex _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 13C-13C SPC5 q90' . . . 21102 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 2 $NMRFAM-SPARKY . . 21102 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 . 2 . 2 1 1 ERG C1 C 13 41.419 0.074 . 1 . . . . A 2 ERG C1 . 21102 1 2 . 3 . 2 2 2 ERG C1 C 13 42.226 0.028 . 1 . . . . B 3 ERG C1 . 21102 1 3 . 2 . 2 1 1 ERG C2 C 13 33.959 0.168 . 1 . . . . A 2 ERG C2 . 21102 1 4 . 3 . 2 2 2 ERG C2 C 13 33.343 0.028 . 1 . . . . B 3 ERG C2 . 21102 1 5 . 2 . 2 1 1 ERG C3 C 13 72.446 0.021 . 1 . . . . A 2 ERG C3 . 21102 1 6 . 3 . 2 2 2 ERG C3 C 13 71.54 0.024 . 1 . . . . B 3 ERG C3 . 21102 1 7 . 2 . 2 1 1 ERG C4 C 13 40.79 0 . 1 . . . . A 2 ERG C4 . 21102 1 8 . 2 . 2 1 1 ERG C5 C 13 142.677 0 . 1 . . . . A 2 ERG C5 . 21102 1 9 . 3 . 2 2 2 ERG C5 C 13 143.175 0.24 . 1 . . . . B 3 ERG C5 . 21102 1 10 . 2 . 2 1 1 ERG C6 C 13 122.389 0.162 . 1 . . . . A 2 ERG C6 . 21102 1 11 . 3 . 2 2 2 ERG C7 C 13 119.98 0.143 . 1 . . . . B 3 ERG C7 . 21102 1 12 . 2 . 2 1 1 ERG C8 C 13 142.009 0 . 1 . . . . A 2 ERG C8 . 21102 1 13 . 3 . 2 2 2 ERG C8 C 13 141.396 0 . 1 . . . . B 3 ERG C8 . 21102 1 14 . 2 . 2 1 1 ERG C9 C 13 48.62 0.121 . 1 . . . . A 2 ERG C9 . 21102 1 15 . 3 . 2 2 2 ERG C9 C 13 47.618 0.062 . 1 . . . . B 3 ERG C9 . 21102 1 16 . 2 . 2 1 1 ERG C10 C 13 39.774 0.122 . 1 . . . . A 2 ERG C10 . 21102 1 17 . 3 . 2 2 2 ERG C10 C 13 40.171 0.07 . 1 . . . . B 3 ERG C10 . 21102 1 18 . 2 . 2 1 1 ERG C11 C 13 23.806 0.099 . 1 . . . . A 2 ERG C11 . 21102 1 19 . 3 . 2 2 2 ERG C11 C 13 23.771 0 . 1 . . . . B 3 ERG C11 . 21102 1 20 . 2 . 2 1 1 ERG C12 C 13 42.979 0.026 . 1 . . . . A 2 ERG C12 . 21102 1 21 . 3 . 2 2 2 ERG C12 C 13 40.844 0 . 1 . . . . B 3 ERG C12 . 21102 1 22 . 2 . 2 1 1 ERG C13 C 13 44.671 0.025 . 1 . . . . A 2 ERG C13 . 21102 1 23 . 3 . 2 2 2 ERG C13 C 13 45.046 0.079 . 1 . . . . B 3 ERG C13 . 21102 1 24 . 2 . 2 1 1 ERG C14 C 13 55.701 0.035 . 1 . . . . A 2 ERG C14 . 21102 1 25 . 3 . 2 2 2 ERG C14 C 13 56.764 0.185 . 1 . . . . B 3 ERG C14 . 21102 1 26 . 2 . 2 1 1 ERG C15 C 13 26.265 0.112 . 1 . . . . A 2 ERG C15 . 21102 1 27 . 3 . 2 2 2 ERG C15 C 13 27.97 0.081 . 1 . . . . B 3 ERG C15 . 21102 1 28 . 2 . 2 1 1 ERG C16 C 13 31.964 0.293 . 1 . . . . A 2 ERG C16 . 21102 1 29 . 3 . 2 2 2 ERG C16 C 13 31.485 0.056 . 1 . . . . B 3 ERG C16 . 21102 1 30 . 2 . 2 1 1 ERG C17 C 13 58.299 0.061 . 1 . . . . A 2 ERG C17 . 21102 1 31 . 3 . 2 2 2 ERG C17 C 13 57.604 0.114 . 1 . . . . B 3 ERG C17 . 21102 1 32 . 2 . 2 1 1 ERG C18 C 13 14.183 0.034 . 1 . . . . A 2 ERG C18 . 21102 1 33 . 3 . 2 2 2 ERG C18 C 13 15.245 0.136 . 1 . . . . B 3 ERG C18 . 21102 1 34 . 2 . 2 1 1 ERG C19 C 13 19.604 0 . 1 . . . . A 2 ERG C19 . 21102 1 35 . 3 . 2 2 2 ERG C19 C 13 18.499 0.063 . 1 . . . . B 3 ERG C19 . 21102 1 36 . 1 . 1 1 1 AMF C1 C 13 174.756 0.293 . 1 . . . . A 1 AMF C1 . 21102 1 37 . 1 . 1 1 1 AMF C2 C 13 43.165 0.021 . 1 . . . . A 1 AMF C2 . 21102 1 38 . 1 . 1 1 1 AMF C3 C 13 71.596 0.157 . 1 . . . . A 1 AMF C3 . 21102 1 39 . 1 . 1 1 1 AMF C4 C 13 46.072 0.063 . 1 . . . . A 1 AMF C4 . 21102 1 40 . 1 . 1 1 1 AMF C5 C 13 74.52 0.057 . 1 . . . . A 1 AMF C5 . 21102 1 41 . 1 . 1 1 1 AMF C6 C 13 37.481 0.055 . 1 . . . . A 1 AMF C6 . 21102 1 42 . 1 . 1 1 1 AMF C7 C 13 32.776 0.07 . 1 . . . . A 1 AMF C7 . 21102 1 43 . 1 . 1 1 1 AMF C8 C 13 76.647 0.078 . 1 . . . . A 1 AMF C8 . 21102 1 44 . 1 . 1 1 1 AMF C9 C 13 78.193 0.055 . 1 . . . . A 1 AMF C9 . 21102 1 45 . 1 . 1 1 1 AMF C10 C 13 41.468 0.053 . 1 . . . . A 1 AMF C10 . 21102 1 46 . 1 . 1 1 1 AMF C11 C 13 71.992 0.051 . 1 . . . . A 1 AMF C11 . 21102 1 47 . 1 . 1 1 1 AMF C12 C 13 49.637 0.05 . 1 . . . . A 1 AMF C12 . 21102 1 48 . 1 . 1 1 1 AMF C13 C 13 100.649 0.017 . 1 . . . . A 1 AMF C13 . 21102 1 49 . 1 . 1 1 1 AMF C14 C 13 45.814 0.041 . 1 . . . . A 1 AMF C14 . 21102 1 50 . 1 . 1 1 1 AMF C15 C 13 68.961 0.058 . 1 . . . . A 1 AMF C15 . 21102 1 51 . 1 . 1 1 1 AMF C16 C 13 61.069 0.113 . 1 . . . . A 1 AMF C16 . 21102 1 52 . 1 . 1 1 1 AMF C17 C 13 69.021 0.024 . 1 . . . . A 1 AMF C17 . 21102 1 53 . 1 . 1 1 1 AMF C18 C 13 40.826 0.049 . 1 . . . . A 1 AMF C18 . 21102 1 54 . 1 . 1 1 1 AMF C19 C 13 80.536 0.272 . 1 . . . . A 1 AMF C19 . 21102 1 55 . 1 . 1 1 1 AMF C34 C 13 45.269 0.038 . 1 . . . . A 1 AMF C34 . 21102 1 56 . 1 . 1 1 1 AMF C35 C 13 82.72 0.098 . 1 . . . . A 1 AMF C35 . 21102 1 57 . 1 . 1 1 1 AMF C36 C 13 43.426 0.01 . 1 . . . . A 1 AMF C36 . 21102 1 58 . 1 . 1 1 1 AMF C37 C 13 71.58 0.098 . 1 . . . . A 1 AMF C37 . 21102 1 59 . 1 . 1 1 1 AMF C38 C 13 19.755 0.004 . 1 . . . . A 1 AMF C38 . 21102 1 60 . 1 . 1 1 1 AMF C39 C 13 15.473 0.083 . 1 . . . . A 1 AMF C39 . 21102 1 61 . 1 . 1 1 1 AMF C40 C 13 21.186 0 . 1 . . . . A 1 AMF C40 . 21102 1 62 . 1 . 1 1 1 AMF C41 C 13 181.973 0.256 . 1 . . . . A 1 AMF C41 . 21102 1 63 . 1 . 1 1 1 AMF C101 C 13 99.494 0.027 . 1 . . . . A 1 AMF C10 . 21102 1 64 . 1 . 1 1 1 AMF C102 C 13 69.167 0.003 . 1 . . . . A 1 AMF C10 . 21102 1 65 . 1 . 1 1 1 AMF C103 C 13 58.041 0.02 . 1 . . . . A 1 AMF C10 . 21102 1 66 . 1 . 1 1 1 AMF C104 C 13 71.677 0.023 . 1 . . . . A 1 AMF C10 . 21102 1 67 . 1 . 1 1 1 AMF C105 C 13 75.534 0.023 . 1 . . . . A 1 AMF C10 . 21102 1 68 . 1 . 1 1 1 AMF C106 C 13 21.141 0.011 . 1 . . . . A 1 AMF C10 . 21102 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_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shift_list_2 _Assigned_chem_shift_list.Entry_ID 21102 _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 $AmB:Erg_Complex _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 5 '2D 13C-13C DARR 50 ms' . . . 21102 2 9 '2D 13C-13C CORD 500 ms' . . . 21102 2 10 '2D 13C-13C CORD 100 ms' . . . 21102 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 AMF C1 C 13 174.276 0.220 . 1 . . . . A 1 AMF C1 . 21102 2 2 . 1 . 1 1 1 AMF C2 C 13 43.288 0.185 . 1 . . . . A 1 AMF C2 . 21102 2 3 . 1 . 1 1 1 AMF C3 C 13 70.718 0.078 . 1 . . . . A 1 AMF C3 . 21102 2 4 . 1 . 1 1 1 AMF C4 C 13 46.308 0.133 . 1 . . . . A 1 AMF C4 . 21102 2 5 . 1 . 1 1 1 AMF C5 C 13 73.942 0.163 . 1 . . . . A 1 AMF C5 . 21102 2 6 . 1 . 1 1 1 AMF C6 C 13 37.293 0.111 . 1 . . . . A 1 AMF C6 . 21102 2 7 . 1 . 1 1 1 AMF C7 C 13 32.457 0.151 . 1 . . . . A 1 AMF C7 . 21102 2 8 . 1 . 1 1 1 AMF C8 C 13 76.522 0.236 . 1 . . . . A 1 AMF C8 . 21102 2 9 . 1 . 1 1 1 AMF C9 C 13 77.645 0.155 . 1 . . . . A 1 AMF C9 . 21102 2 10 . 1 . 1 1 1 AMF C10 C 13 41.573 0.166 . 1 . . . . A 1 AMF C10 . 21102 2 11 . 1 . 1 1 1 AMF C11 C 13 71.103 0.060 . 1 . . . . A 1 AMF C11 . 21102 2 12 . 1 . 1 1 1 AMF C12 C 13 49.568 0.133 . 1 . . . . A 1 AMF C12 . 21102 2 13 . 1 . 1 1 1 AMF C13 C 13 99.997 0.096 . 1 . . . . A 1 AMF C13 . 21102 2 14 . 1 . 1 1 1 AMF C14 C 13 45.348 0.080 . 1 . . . . A 1 AMF C14 . 21102 2 15 . 1 . 1 1 1 AMF C15 C 13 68.580 0.057 . 1 . . . . A 1 AMF C15 . 21102 2 16 . 1 . 1 1 1 AMF C16 C 13 60.953 0.109 . 1 . . . . A 1 AMF C16 . 21102 2 17 . 1 . 1 1 1 AMF C17 C 13 68.538 0.096 . 1 . . . . A 1 AMF C17 . 21102 2 18 . 1 . 1 1 1 AMF C18 C 13 39.864 0.178 . 1 . . . . A 1 AMF C18 . 21102 2 19 . 1 . 1 1 1 AMF C19 C 13 79.829 0.232 . 1 . . . . A 1 AMF C19 . 21102 2 20 . 1 . 1 1 1 AMF C34 C 13 45.193 0.206 . 1 . . . . A 1 AMF C34 . 21102 2 21 . 1 . 1 1 1 AMF C35 C 13 82.041 0.249 . 1 . . . . A 1 AMF C35 . 21102 2 22 . 1 . 1 1 1 AMF C36 C 13 43.036 0.095 . 1 . . . . A 1 AMF C36 . 21102 2 23 . 1 . 1 1 1 AMF C37 C 13 71.148 0.119 . 1 . . . . A 1 AMF C37 . 21102 2 24 . 1 . 1 1 1 AMF C38 C 13 19.298 0.103 . 1 . . . . A 1 AMF C38 . 21102 2 25 . 1 . 1 1 1 AMF C39 C 13 14.879 0.209 . 1 . . . . A 1 AMF C39 . 21102 2 26 . 1 . 1 1 1 AMF C40 C 13 20.853 0.129 . 1 . . . . A 1 AMF C40 . 21102 2 27 . 1 . 1 1 1 AMF C41 C 13 181.817 0.077 . 1 . . . . A 1 AMF C41 . 21102 2 28 . 1 . 1 1 1 AMF C101 C 13 98.512 0.171 . 1 . . . . A 1 AMF C101 . 21102 2 29 . 1 . 1 1 1 AMF C102 C 13 68.746 0.049 . 1 . . . . A 1 AMF C102 . 21102 2 30 . 1 . 1 1 1 AMF C103 C 13 57.659 0.077 . 1 . . . . A 1 AMF C103 . 21102 2 31 . 1 . 1 1 1 AMF C104 C 13 71.368 0.047 . 1 . . . . A 1 AMF C104 . 21102 2 32 . 1 . 1 1 1 AMF C105 C 13 75.187 0.099 . 1 . . . . A 1 AMF C105 . 21102 2 33 . 1 . 1 1 1 AMF C106 C 13 19.938 0.225 . 1 . . . . A 1 AMF C106 . 21102 2 stop_ save_