################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4392 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4392 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DG H5'' H 1 3.681 . . 1 . . . . . . . . 4392 1 2 . 1 1 1 1 DG H5' H 1 3.681 . . 1 . . . . . . . . 4392 1 3 . 1 1 1 1 DG H4' H 1 4.134 . . 1 . . . . . . . . 4392 1 4 . 1 1 1 1 DG H3' H 1 4.823 . . 1 . . . . . . . . 4392 1 5 . 1 1 1 1 DG H2' H 1 2.695 . . 1 . . . . . . . . 4392 1 6 . 1 1 1 1 DG H1' H 1 5.527 . . 1 . . . . . . . . 4392 1 7 . 1 1 1 1 DG H8 H 1 7.821 . . 1 . . . . . . . . 4392 1 8 . 1 1 2 2 DA H5'' H 1 4.030 . . 1 . . . . . . . . 4392 1 9 . 1 1 2 2 DA H5' H 1 4.172 . . 1 . . . . . . . . 4392 1 10 . 1 1 2 2 DA H4' H 1 4.422 . . 1 . . . . . . . . 4392 1 11 . 1 1 2 2 DA H3' H 1 5.068 . . 1 . . . . . . . . 4392 1 12 . 1 1 2 2 DA H2' H 1 3.009 . . 1 . . . . . . . . 4392 1 13 . 1 1 2 2 DA H1' H 1 6.117 . . 1 . . . . . . . . 4392 1 14 . 1 1 2 2 DA H2 H 1 7.545 . . 1 . . . . . . . . 4392 1 15 . 1 1 2 2 DA H8 H 1 8.157 . . 1 . . . . . . . . 4392 1 16 . 1 1 3 3 DA H5'' H 1 4.239 . . 1 . . . . . . . . 4392 1 17 . 1 1 3 3 DA H5' H 1 4.239 . . 1 . . . . . . . . 4392 1 18 . 1 1 3 3 DA H4' H 1 4.411 . . 1 . . . . . . . . 4392 1 19 . 1 1 3 3 DA H3' H 1 5.005 . . 1 . . . . . . . . 4392 1 20 . 1 1 3 3 DA H2' H 1 2.591 . . 1 . . . . . . . . 4392 1 21 . 1 1 3 3 DA H1' H 1 5.920 . . 1 . . . . . . . . 4392 1 22 . 1 1 3 3 DA H2 H 1 7.699 . . 1 . . . . . . . . 4392 1 23 . 1 1 3 3 DA H8 H 1 8.138 . . 1 . . . . . . . . 4392 1 24 . 1 1 4 4 DC H5'' H 1 4.143 . . 1 . . . . . . . . 4392 1 25 . 1 1 4 4 DC H5' H 1 4.142 . . 1 . . . . . . . . 4392 1 26 . 1 1 4 4 DC H4' H 1 4.217 . . 1 . . . . . . . . 4392 1 27 . 1 1 4 4 DC H3' H 1 4.951 . . 1 . . . . . . . . 4392 1 28 . 1 1 4 4 DC H2' H 1 2.278 . . 1 . . . . . . . . 4392 1 29 . 1 1 4 4 DC H1' H 1 6.223 . . 1 . . . . . . . . 4392 1 30 . 1 1 4 4 DC H5 H 1 5.131 . . 1 . . . . . . . . 4392 1 31 . 1 1 4 4 DC H6 H 1 7.485 . . 1 . . . . . . . . 4392 1 32 . 1 1 5 5 DC H5'' H 1 3.694 . . 1 . . . . . . . . 4392 1 33 . 1 1 5 5 DC H5' H 1 3.899 . . 1 . . . . . . . . 4392 1 34 . 1 1 5 5 DC H4' H 1 3.329 . . 1 . . . . . . . . 4392 1 35 . 1 1 5 5 DC H3' H 1 4.616 . . 1 . . . . . . . . 4392 1 36 . 1 1 5 5 DC H2' H 1 2.543 . . 1 . . . . . . . . 4392 1 37 . 1 1 5 5 DC H1' H 1 4.803 . . 1 . . . . . . . . 4392 1 38 . 1 1 5 5 DC H5 H 1 5.376 . . 1 . . . . . . . . 4392 1 39 . 1 1 5 5 DC H6 H 1 7.420 . . 1 . . . . . . . . 4392 1 40 . 1 1 6 6 DG H5'' H 1 3.202 . . 1 . . . . . . . . 4392 1 41 . 1 1 6 6 DG H5' H 1 3.716 . . 1 . . . . . . . . 4392 1 42 . 1 1 6 6 DG H4' H 1 3.274 . . 1 . . . . . . . . 4392 1 43 . 1 1 6 6 DG H3' H 1 4.718 . . 1 . . . . . . . . 4392 1 44 . 1 1 6 6 DG H2' H 1 2.671 . . 1 . . . . . . . . 4392 1 45 . 1 1 6 6 DG H1' H 1 5.430 . . 1 . . . . . . . . 4392 1 46 . 1 1 6 6 DG H8 H 1 7.457 . . 1 . . . . . . . . 4392 1 47 . 1 1 7 7 DG H5'' H 1 3.539 . . 1 . . . . . . . . 4392 1 48 . 1 1 7 7 DG H5' H 1 3.539 . . 1 . . . . . . . . 4392 1 49 . 1 1 7 7 DG H4' H 1 3.868 . . 1 . . . . . . . . 4392 1 50 . 1 1 7 7 DG H3' H 1 4.619 . . 1 . . . . . . . . 4392 1 51 . 1 1 7 7 DG H2' H 1 1.986 . . 1 . . . . . . . . 4392 1 52 . 1 1 7 7 DG H1' H 1 5.221 . . 1 . . . . . . . . 4392 1 53 . 1 1 7 7 DG H8 H 1 7.511 . . 1 . . . . . . . . 4392 1 54 . 1 1 8 8 DT H5'' H 1 3.610 . . 1 . . . . . . . . 4392 1 55 . 1 1 8 8 DT H5' H 1 3.805 . . 1 . . . . . . . . 4392 1 56 . 1 1 8 8 DT H4' H 1 2.041 . . 1 . . . . . . . . 4392 1 57 . 1 1 8 8 DT H3' H 1 4.427 . . 1 . . . . . . . . 4392 1 58 . 1 1 8 8 DT H2' H 1 1.870 . . 1 . . . . . . . . 4392 1 59 . 1 1 8 8 DT H1' H 1 5.415 . . 1 . . . . . . . . 4392 1 60 . 1 1 8 8 DT H71 H 1 1.518 . . 1 . . . . . . . . 4392 1 61 . 1 1 8 8 DT H72 H 1 1.518 . . 1 . . . . . . . . 4392 1 62 . 1 1 8 8 DT H73 H 1 1.518 . . 1 . . . . . . . . 4392 1 63 . 1 1 8 8 DT H6 H 1 6.881 . . 1 . . . . . . . . 4392 1 64 . 1 1 9 9 DT H5'' H 1 3.693 . . 1 . . . . . . . . 4392 1 65 . 1 1 9 9 DT H5' H 1 4.077 . . 1 . . . . . . . . 4392 1 66 . 1 1 9 9 DT H4' H 1 4.305 . . 1 . . . . . . . . 4392 1 67 . 1 1 9 9 DT H3' H 1 4.903 . . 1 . . . . . . . . 4392 1 68 . 1 1 9 9 DT H2' H 1 2.469 . . 1 . . . . . . . . 4392 1 69 . 1 1 9 9 DT H1' H 1 6.146 . . 1 . . . . . . . . 4392 1 70 . 1 1 9 9 DT H71 H 1 1.558 . . 1 . . . . . . . . 4392 1 71 . 1 1 9 9 DT H72 H 1 1.558 . . 1 . . . . . . . . 4392 1 72 . 1 1 9 9 DT H73 H 1 1.558 . . 1 . . . . . . . . 4392 1 73 . 1 1 9 9 DT H6 H 1 7.376 . . 1 . . . . . . . . 4392 1 74 . 1 1 10 10 DC H5'' H 1 4.040 . . 1 . . . . . . . . 4392 1 75 . 1 1 10 10 DC H5' H 1 4.040 . . 1 . . . . . . . . 4392 1 76 . 1 1 10 10 DC H4' H 1 3.976 . . 1 . . . . . . . . 4392 1 77 . 1 1 10 10 DC H3' H 1 4.511 . . 1 . . . . . . . . 4392 1 78 . 1 1 10 10 DC H2' H 1 2.179 . . 1 . . . . . . . . 4392 1 79 . 1 1 10 10 DC H1' H 1 6.160 . . 1 . . . . . . . . 4392 1 80 . 1 1 10 10 DC H5 H 1 5.650 . . 1 . . . . . . . . 4392 1 81 . 1 1 10 10 DC H6 H 1 7.535 . . 1 . . . . . . . . 4392 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_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_2 _Assigned_chem_shift_list.Entry_ID 4392 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4392 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DG H2' H 1 2.447 . . 1 . . . . . . . . 4392 2 2 . 1 1 2 2 DA H2' H 1 2.732 . . 1 . . . . . . . . 4392 2 3 . 1 1 3 3 DA H2' H 1 2.659 . . 1 . . . . . . . . 4392 2 4 . 1 1 4 4 DC H2' H 1 2.109 . . 1 . . . . . . . . 4392 2 5 . 1 1 5 5 DC H2' H 1 2.005 . . 1 . . . . . . . . 4392 2 6 . 1 1 6 6 DG H2' H 1 2.277 . . 1 . . . . . . . . 4392 2 7 . 1 1 7 7 DG H2' H 1 2.648 . . 1 . . . . . . . . 4392 2 8 . 1 1 8 8 DT H2' H 1 1.518 . . 1 . . . . . . . . 4392 2 9 . 1 1 9 9 DT H2' H 1 2.239 . . 1 . . . . . . . . 4392 2 10 . 1 1 10 10 DC H2' H 1 2.179 . . 1 . . . . . . . . 4392 2 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_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_3 _Assigned_chem_shift_list.Entry_ID 4392 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4392 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 3 2 1 1 AR1 1FOR_H1 H 1 7.703 . . 1 . . . . . . . . 4392 3 2 . 3 2 1 1 AR1 2MIM_H5 H 1 6.684 . . 1 . . . . . . . . 4392 3 3 . 3 2 1 1 AR1 2MIM_HNA H 1 3.871 . . 1 . . . . . . . . 4392 3 4 . 3 2 1 1 AR1 3MIM_H5 H 1 7.626 . . 1 . . . . . . . . 4392 3 5 . 3 2 1 1 AR1 3MIM_HNA H 1 4.062 . . 1 . . . . . . . . 4392 3 6 . 3 2 1 1 AR1 4MIM_H5 H 1 7.638 . . 1 . . . . . . . . 4392 3 7 . 3 2 1 1 AR1 4MIM_HNA H 1 4.062 . . 1 . . . . . . . . 4392 3 8 . 3 2 1 1 AR1 TAI_H11 H 1 3.474 . . 1 . . . . . . . . 4392 3 9 . 3 2 1 1 AR1 TAI_H12 H 1 3.431 . . 1 . . . . . . . . 4392 3 10 . 3 2 1 1 AR1 TAI_H21 H 1 3.955 . . 1 . . . . . . . . 4392 3 11 . 3 2 1 1 AR1 TAI_H22 H 1 3.340 . . 1 . . . . . . . . 4392 3 12 . 3 2 1 1 AR1 TAI_H1 H 1 3.170 . . 1 . . . . . . . . 4392 3 13 . 3 2 1 1 AR1 TAI_H2 H 1 2.982 . . 1 . . . . . . . . 4392 3 stop_ save_