################################### # 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 19222 _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_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 0.02 _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 1H-31P Hetero - Correlation' . . . 19222 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 2 2 DC P P 31 -4.24 0.02 . . . . . . 2 C P . 19222 1 2 . 1 1 3 3 DG P P 31 -3.80 0.02 . . . . . . 3 G P . 19222 1 3 . 1 1 4 4 DT P P 31 -4.45 0.02 . . . . . . 4 T P . 19222 1 4 . 1 1 5 5 DA P P 31 -4.29 0.02 . . . . . . 5 A P . 19222 1 5 . 1 1 6 6 DG P P 31 -4.20 0.02 . . . . . . 6 G P . 19222 1 6 . 1 1 7 7 DC P P 31 -4.17 0.02 . . . . . . 7 C P . 19222 1 7 . 1 1 8 8 DA P P 31 -4.24 0.02 . . . . . . 8 A P . 19222 1 8 . 1 1 9 9 DA P P 31 -4.27 0.02 . . . . . . 9 A P . 19222 1 9 . 1 1 10 10 DG P P 31 -4.20 0.02 . . . . . . 10 G P . 19222 1 10 . 1 1 11 11 DC P P 31 -4.07 0.02 . . . . . . 11 C P . 19222 1 11 . 1 1 12 12 DT P P 31 -4.18 0.02 . . . . . . 12 T P . 19222 1 12 . 2 2 2 2 DG P P 31 -4.20 0.02 . . . . . . 14 G P . 19222 1 13 . 2 2 3 3 DC P P 31 -4.18 0.02 . . . . . . 15 C P . 19222 1 14 . 2 2 4 4 DT P P 31 -4.39 0.02 . . . . . . 16 T P . 19222 1 15 . 2 2 5 5 DT P P 31 -4.46 0.02 . . . . . . 17 T P . 19222 1 16 . 2 2 6 6 DG P P 31 -4.17 0.02 . . . . . . 18 G P . 19222 1 17 . 2 2 7 7 DC P P 31 -4.05 0.02 . . . . . . 19 C P . 19222 1 18 . 2 2 8 8 DT P P 31 -4.50 0.02 . . . . . . 20 T P . 19222 1 19 . 2 2 9 9 DA P P 31 -4.18 0.02 . . . . . . 21 A P . 19222 1 20 . 2 2 10 10 DC P P 31 -4.20 0.02 . . . . . . 22 C P . 19222 1 21 . 2 2 11 11 DG P P 31 -4.06 0.02 . . . . . . 23 G P . 19222 1 22 . 2 2 12 12 DA P P 31 -4.11 0.02 . . . . . . 24 A P . 19222 1 23 . 3 3 2 2 DC P P 31 -4.19 0.02 . . . . . . 2 C P . 19222 1 24 . 3 3 3 3 DT P P 31 -4.45 0.02 . . . . . . 3 T P . 19222 1 25 . 3 3 4 4 DC P P 31 -4.25 0.02 . . . . . . 4 C P . 19222 1 26 . 3 3 5 5 DT P P 31 -4.37 0.02 . . . . . . 5 T P . 19222 1 27 . 3 3 6 6 DA P P 31 -4.25 0.02 . . . . . . 6 A P . 19222 1 28 . 3 3 7 7 DG P P 31 -4.27 0.02 . . . . . . 7 G P . 19222 1 29 . 3 3 8 8 DC P P 31 -4.1 0.02 . . . . . . 8 C P . 19222 1 30 . 3 3 9 9 DA P P 31 -4.25 0.02 . . . . . . 9 A P . 19222 1 31 . 3 3 10 10 DC P P 31 -4.33 0.02 . . . . . . 10 C P . 19222 1 32 . 3 3 11 11 DC P P 31 -4.12 0.02 . . . . . . 11 C P . 19222 1 33 . 3 3 12 12 DG P P 31 -3.83 0.02 . . . . . . 12 G P . 19222 1 34 . 4 4 2 2 DG P P 31 -4.07 0.02 . . . . . . 14 G P . 19222 1 35 . 4 4 3 3 DG P P 31 -3.85 0.02 . . . . . . 15 G P . 19222 1 36 . 4 4 4 4 DT P P 31 -4.45 0.02 . . . . . . 16 T P . 19222 1 37 . 4 4 5 5 DG P P 31 -4.31 0.02 . . . . . . 17 G P . 19222 1 38 . 4 4 6 6 DC P P 31 -4.09 0.02 . . . . . . 18 C P . 19222 1 39 . 4 4 7 7 DT P P 31 -4.5 0.02 . . . . . . 19 T P . 19222 1 40 . 4 4 8 8 DA P P 31 -4.25 0.02 . . . . . . 20 A P . 19222 1 41 . 4 4 9 9 DG P P 31 -4.24 0.02 . . . . . . 21 G P . 19222 1 42 . 4 4 10 10 DA P P 31 -4.02 0.02 . . . . . . 22 A P . 19222 1 43 . 4 4 11 11 DG P P 31 -4.24 0.02 . . . . . . 23 G P . 19222 1 44 . 4 4 12 12 DC P P 31 -4.05 0.02 . . . . . . 24 C P . 19222 1 45 . 5 5 2 2 DC P P 31 -4.11 0.02 . . . . . . 2 C P . 19222 1 46 . 5 5 3 3 DG P P 31 -3.92 0.02 . . . . . . 3 G P . 19222 1 47 . 5 5 4 4 DC P P 31 -4.12 0.02 . . . . . . 4 C P . 19222 1 48 . 5 5 5 5 DT P P 31 -4.35 0.02 . . . . . . 5 T P . 19222 1 49 . 5 5 6 6 DT P P 31 -4.46 0.02 . . . . . . 6 T P . 19222 1 50 . 5 5 7 7 DA P P 31 -4.23 0.02 . . . . . . 7 A P . 19222 1 51 . 5 5 8 8 DA P P 31 -4.34 0.02 . . . . . . 8 A P . 19222 1 52 . 5 5 9 9 DA P P 31 -4.18 0.02 . . . . . . 9 A P . 19222 1 53 . 5 5 10 10 DC P P 31 -4.27 0.02 . . . . . . 10 C P . 19222 1 54 . 5 5 11 11 DG P P 31 -4.22 0.02 . . . . . . 11 G P . 19222 1 55 . 5 5 12 12 DC P P 31 -4.07 0.02 . . . . . . 12 C P . 19222 1 56 . 6 6 2 2 DC P P 31 -4.29 0.02 . . . . . . 14 C P . 19222 1 57 . 6 6 3 3 DG P P 31 -3.87 0.02 . . . . . . 15 G P . 19222 1 58 . 6 6 4 4 DT P P 31 -4.41 0.02 . . . . . . 16 T P . 19222 1 59 . 6 6 5 5 DT P P 31 -4.51 0.02 . . . . . . 17 T P . 19222 1 60 . 6 6 6 6 DT P P 31 -4.41 0.02 . . . . . . 18 T P . 19222 1 61 . 6 6 7 7 DA P P 31 -4.29 0.02 . . . . . . 19 A P . 19222 1 62 . 6 6 8 8 DA P P 31 -4.18 0.02 . . . . . . 20 A P . 19222 1 63 . 6 6 9 9 DG P P 31 -4.19 0.02 . . . . . . 21 G P . 19222 1 64 . 6 6 10 10 DC P P 31 -4.17 0.02 . . . . . . 22 C P . 19222 1 65 . 6 6 11 11 DG P P 31 -4.12 0.02 . . . . . . 23 G P . 19222 1 66 . 6 6 12 12 DG P P 31 -3.93 0.02 . . . . . . 24 G P . 19222 1 67 . 7 7 2 2 DG P P 31 -4.14 0.02 . . . . . . 2 G P . 19222 1 68 . 7 7 3 3 DC P P 31 -4.25 0.02 . . . . . . 3 C P . 19222 1 69 . 7 7 4 4 DA P P 31 -4.03 0.02 . . . . . . 4 A P . 19222 1 70 . 7 7 5 5 DC P P 31 -4.33 0.02 . . . . . . 5 C P . 19222 1 71 . 7 7 6 6 DG P P 31 -4.01 0.02 . . . . . . 6 G P . 19222 1 72 . 7 7 7 7 DT P P 31 -4.47 0.02 . . . . . . 7 T P . 19222 1 73 . 7 7 8 8 DA P P 31 -4.26 0.02 . . . . . . 8 A P . 19222 1 74 . 7 7 9 9 DC P P 31 -4.26 0.02 . . . . . . 9 C P . 19222 1 75 . 7 7 10 10 DG P P 31 -4.09 0.02 . . . . . . 10 G P . 19222 1 76 . 7 7 11 11 DC P P 31 -4.17 0.02 . . . . . . 11 C P . 19222 1 77 . 7 7 12 12 DG P P 31 -3.98 0.02 . . . . . . 12 G P . 19222 1 78 . 8 8 2 2 DG P P 31 -4.14 0.02 . . . . . . 14 G P . 19222 1 79 . 8 8 3 3 DC P P 31 -4.25 0.02 . . . . . . 15 C P . 19222 1 80 . 8 8 4 4 DG P P 31 -3.99 0.02 . . . . . . 16 G P . 19222 1 81 . 8 8 5 5 DT P P 31 -4.43 0.02 . . . . . . 17 T P . 19222 1 82 . 8 8 6 6 DA P P 31 -4.26 0.02 . . . . . . 18 A P . 19222 1 83 . 8 8 7 7 DC P P 31 -4.26 0.02 . . . . . . 19 C P . 19222 1 84 . 8 8 8 8 DG P P 31 -4.09 0.02 . . . . . . 20 G P . 19222 1 85 . 8 8 9 9 DT P P 31 -4.47 0.02 . . . . . . 21 T P . 19222 1 86 . 8 8 10 10 DG P P 31 -4.26 0.02 . . . . . . 22 G P . 19222 1 87 . 8 8 11 11 DC P P 31 -4.04 0.02 . . . . . . 23 C P . 19222 1 88 . 8 8 12 12 DG P P 31 -3.87 0.02 . . . . . . 24 G P . 19222 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 19222 _Assigned_chem_shift_list.ID 2 _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 0.02 _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 1H-31P Hetero - Correlation' . . . 19222 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 2 2 DC P P 31 -4.17 0.02 . . . . . . 2 C P . 19222 2 2 . 1 1 3 3 DG P P 31 -3.78 0.02 . . . . . . 3 G P . 19222 2 3 . 1 1 4 4 DT P P 31 -4.42 0.02 . . . . . . 4 T P . 19222 2 4 . 1 1 5 5 DA P P 31 -4.27 0.02 . . . . . . 5 A P . 19222 2 5 . 1 1 6 6 DG P P 31 -4.16 0.02 . . . . . . 6 G P . 19222 2 6 . 1 1 7 7 DC P P 31 -4.15 0.02 . . . . . . 7 C P . 19222 2 7 . 1 1 8 8 DA P P 31 -4.22 0.02 . . . . . . 8 A P . 19222 2 8 . 1 1 9 9 DA P P 31 -4.24 0.02 . . . . . . 9 A P . 19222 2 9 . 1 1 10 10 DG P P 31 -4.16 0.02 . . . . . . 10 G P . 19222 2 10 . 1 1 11 11 DC P P 31 -4.04 0.02 . . . . . . 11 C P . 19222 2 11 . 1 1 12 12 DT P P 31 -4.11 0.02 . . . . . . 12 T P . 19222 2 12 . 2 2 2 2 DG P P 31 -4.15 0.02 . . . . . . 14 G P . 19222 2 13 . 2 2 3 3 DC P P 31 -4.16 0.02 . . . . . . 15 C P . 19222 2 14 . 2 2 4 4 DT P P 31 -4.35 0.02 . . . . . . 16 T P . 19222 2 15 . 2 2 5 5 DT P P 31 -4.42 0.02 . . . . . . 17 T P . 19222 2 16 . 2 2 6 6 DG P P 31 -4.15 0.02 . . . . . . 18 G P . 19222 2 17 . 2 2 7 7 DC P P 31 -4.02 0.02 . . . . . . 19 C P . 19222 2 18 . 2 2 8 8 DT P P 31 -4.46 0.02 . . . . . . 20 T P . 19222 2 19 . 2 2 9 9 DA P P 31 -4.16 0.02 . . . . . . 21 A P . 19222 2 20 . 2 2 10 10 DC P P 31 -4.16 0.02 . . . . . . 22 C P . 19222 2 21 . 2 2 11 11 DG P P 31 -4.04 0.02 . . . . . . 23 G P . 19222 2 22 . 2 2 12 12 DA P P 31 -4.07 0.02 . . . . . . 24 A P . 19222 2 23 . 3 3 2 2 DC P P 31 -4.25 0.02 . . . . . . 2 C P . 19222 2 24 . 3 3 3 3 DT P P 31 -4.41 0.02 . . . . . . 3 T P . 19222 2 25 . 3 3 4 4 DC P P 31 -4.22 0.02 . . . . . . 4 C P . 19222 2 26 . 3 3 5 5 DT P P 31 -4.34 0.02 . . . . . . 5 T P . 19222 2 27 . 3 3 6 6 DA P P 31 -4.23 0.02 . . . . . . 6 A P . 19222 2 28 . 3 3 7 7 DG P P 31 -4.24 0.02 . . . . . . 7 G P . 19222 2 29 . 3 3 8 8 DC P P 31 -4.07 0.02 . . . . . . 8 C P . 19222 2 30 . 3 3 9 9 DA P P 31 -4.23 0.02 . . . . . . 9 A P . 19222 2 31 . 3 3 10 10 DC P P 31 -4.3 0.02 . . . . . . 10 C P . 19222 2 32 . 3 3 11 11 DC P P 31 -4.09 0.02 . . . . . . 11 C P . 19222 2 33 . 3 3 12 12 DG P P 31 -3.91 0.02 . . . . . . 12 G P . 19222 2 34 . 4 4 2 2 DG P P 31 -4.11 0.02 . . . . . . 14 G P . 19222 2 35 . 4 4 3 3 DG P P 31 -3.85 0.02 . . . . . . 15 G P . 19222 2 36 . 4 4 4 4 DT P P 31 -4.42 0.02 . . . . . . 16 T P . 19222 2 37 . 4 4 5 5 DG P P 31 -4.29 0.02 . . . . . . 17 G P . 19222 2 38 . 4 4 6 6 DC P P 31 -4.09 0.02 . . . . . . 18 C P . 19222 2 39 . 4 4 7 7 DT P P 31 -4.46 0.02 . . . . . . 19 T P . 19222 2 40 . 4 4 8 8 DA P P 31 -4.24 0.02 . . . . . . 20 A P . 19222 2 41 . 4 4 9 9 DG P P 31 -4.23 0.02 . . . . . . 21 G P . 19222 2 42 . 4 4 10 10 DA P P 31 -3.99 0.02 . . . . . . 22 A P . 19222 2 43 . 4 4 11 11 DG P P 31 -4.23 0.02 . . . . . . 23 G P . 19222 2 44 . 4 4 12 12 DC P P 31 -4.15 0.02 . . . . . . 24 C P . 19222 2 45 . 5 5 2 2 DC P P 31 -4.08 0.02 . . . . . . 2 C P . 19222 2 46 . 5 5 3 3 DG P P 31 -3.91 0.02 . . . . . . 3 G P . 19222 2 47 . 5 5 4 4 DC P P 31 -4.11 0.02 . . . . . . 4 C P . 19222 2 48 . 5 5 5 5 DT P P 31 -4.33 0.02 . . . . . . 5 T P . 19222 2 49 . 5 5 6 6 DT P P 31 -4.43 0.02 . . . . . . 6 T P . 19222 2 50 . 5 5 7 7 DA P P 31 -4.23 0.02 . . . . . . 7 A P . 19222 2 51 . 5 5 8 8 DA P P 31 -4.29 0.02 . . . . . . 8 A P . 19222 2 52 . 5 5 9 9 DA P P 31 -4.17 0.02 . . . . . . 9 A P . 19222 2 53 . 5 5 10 10 DC P P 31 -4.23 0.02 . . . . . . 10 C P . 19222 2 54 . 5 5 11 11 DG P P 31 -4.18 0.02 . . . . . . 11 G P . 19222 2 55 . 5 5 12 12 DC P P 31 -4.05 0.02 . . . . . . 12 C P . 19222 2 56 . 6 6 2 2 DC P P 31 -4.25 0.02 . . . . . . 14 C P . 19222 2 57 . 6 6 3 3 DG P P 31 -3.91 0.02 . . . . . . 15 G P . 19222 2 58 . 6 6 4 4 DT P P 31 -4.38 0.02 . . . . . . 16 T P . 19222 2 59 . 6 6 5 5 DT P P 31 -4.47 0.02 . . . . . . 17 T P . 19222 2 60 . 6 6 6 6 DT P P 31 -4.38 0.02 . . . . . . 18 T P . 19222 2 61 . 6 6 7 7 DA P P 31 -4.26 0.02 . . . . . . 19 A P . 19222 2 62 . 6 6 8 8 DA P P 31 -4.17 0.02 . . . . . . 20 A P . 19222 2 63 . 6 6 9 9 DG P P 31 -4.17 0.02 . . . . . . 21 G P . 19222 2 64 . 6 6 10 10 DC P P 31 -4.15 0.02 . . . . . . 22 C P . 19222 2 65 . 6 6 11 11 DG P P 31 -4.11 0.02 . . . . . . 23 G P . 19222 2 66 . 6 6 12 12 DG P P 31 -3.92 0.02 . . . . . . 24 G P . 19222 2 67 . 7 7 2 2 DG P P 31 -4.1 0.02 . . . . . . 2 G P . 19222 2 68 . 7 7 3 3 DC P P 31 -4.23 0.02 . . . . . . 3 C P . 19222 2 69 . 7 7 4 4 DA P P 31 -4.03 0.02 . . . . . . 4 A P . 19222 2 70 . 7 7 5 5 DC P P 31 -4.31 0.02 . . . . . . 5 C P . 19222 2 71 . 7 7 6 6 DG P P 31 -3.99 0.02 . . . . . . 6 G P . 19222 2 72 . 7 7 7 7 DT P P 31 -4.44 0.02 . . . . . . 7 T P . 19222 2 73 . 7 7 8 8 DA P P 31 -4.24 0.02 . . . . . . 8 A P . 19222 2 74 . 7 7 9 9 DC P P 31 -4.24 0.02 . . . . . . 9 C P . 19222 2 75 . 7 7 10 10 DG P P 31 -4.07 0.02 . . . . . . 10 G P . 19222 2 76 . 7 7 11 11 DC P P 31 -4.14 0.02 . . . . . . 11 C P . 19222 2 77 . 7 7 12 12 DG P P 31 -3.96 0.02 . . . . . . 12 G P . 19222 2 78 . 8 8 2 2 DG P P 31 -4.1 0.02 . . . . . . 14 G P . 19222 2 79 . 8 8 3 3 DC P P 31 -4.23 0.02 . . . . . . 15 C P . 19222 2 80 . 8 8 4 4 DG P P 31 -3.98 0.02 . . . . . . 16 G P . 19222 2 81 . 8 8 5 5 DT P P 31 -4.4 0.02 . . . . . . 17 T P . 19222 2 82 . 8 8 6 6 DA P P 31 -4.24 0.02 . . . . . . 18 A P . 19222 2 83 . 8 8 7 7 DC P P 31 -4.24 0.02 . . . . . . 19 C P . 19222 2 84 . 8 8 8 8 DG P P 31 -4.07 0.02 . . . . . . 20 G P . 19222 2 85 . 8 8 9 9 DT P P 31 -4.44 0.02 . . . . . . 21 T P . 19222 2 86 . 8 8 10 10 DG P P 31 -4.24 0.02 . . . . . . 22 G P . 19222 2 87 . 8 8 11 11 DC P P 31 -4.02 0.02 . . . . . . 23 C P . 19222 2 88 . 8 8 12 12 DG P P 31 -3.91 0.02 . . . . . . 24 G P . 19222 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 19222 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 0.02 _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 1H-31P Hetero - Correlation' . . . 19222 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 . 1 1 2 2 DC P P 31 -4.11 0.02 . . . . . . 2 C P . 19222 3 2 . 1 1 3 3 DG P P 31 -3.80 0.02 . . . . . . 3 G P . 19222 3 3 . 1 1 4 4 DT P P 31 -4.38 0.02 . . . . . . 4 T P . 19222 3 4 . 1 1 5 5 DA P P 31 -4.24 0.02 . . . . . . 5 A P . 19222 3 5 . 1 1 6 6 DG P P 31 -4.13 0.02 . . . . . . 6 G P . 19222 3 6 . 1 1 7 7 DC P P 31 -4.16 0.02 . . . . . . 7 C P . 19222 3 7 . 1 1 8 8 DA P P 31 -4.21 0.02 . . . . . . 8 A P . 19222 3 8 . 1 1 9 9 DA P P 31 -4.22 0.02 . . . . . . 9 A P . 19222 3 9 . 1 1 10 10 DG P P 31 -4.13 0.02 . . . . . . 10 G P . 19222 3 10 . 1 1 11 11 DC P P 31 -4.02 0.02 . . . . . . 11 C P . 19222 3 11 . 1 1 12 12 DT P P 31 -4.06 0.02 . . . . . . 12 T P . 19222 3 12 . 2 2 2 2 DG P P 31 -4.12 0.02 . . . . . . 14 G P . 19222 3 13 . 2 2 3 3 DC P P 31 -4.16 0.02 . . . . . . 15 C P . 19222 3 14 . 2 2 4 4 DT P P 31 -4.32 0.02 . . . . . . 16 T P . 19222 3 15 . 2 2 5 5 DT P P 31 -4.39 0.02 . . . . . . 17 T P . 19222 3 16 . 2 2 6 6 DG P P 31 -4.16 0.02 . . . . . . 18 G P . 19222 3 17 . 2 2 7 7 DC P P 31 -4.03 0.02 . . . . . . 19 C P . 19222 3 18 . 2 2 8 8 DT P P 31 -4.42 0.02 . . . . . . 20 T P . 19222 3 19 . 2 2 9 9 DA P P 31 -4.16 0.02 . . . . . . 21 A P . 19222 3 20 . 2 2 10 10 DC P P 31 -4.13 0.02 . . . . . . 22 C P . 19222 3 21 . 2 2 11 11 DG P P 31 -4.03 0.02 . . . . . . 23 G P . 19222 3 22 . 2 2 12 12 DA P P 31 -4.04 0.02 . . . . . . 24 A P . 19222 3 23 . 3 3 2 2 DC P P 31 -4.21 0.02 . . . . . . 2 C P . 19222 3 24 . 3 3 3 3 DT P P 31 -4.38 0.02 . . . . . . 3 T P . 19222 3 25 . 3 3 4 4 DC P P 31 -4.21 0.02 . . . . . . 4 C P . 19222 3 26 . 3 3 5 5 DT P P 31 -4.32 0.02 . . . . . . 5 T P . 19222 3 27 . 3 3 6 6 DA P P 31 -4.23 0.02 . . . . . . 6 A P . 19222 3 28 . 3 3 7 7 DG P P 31 -4.23 0.02 . . . . . . 7 G P . 19222 3 29 . 3 3 8 8 DC P P 31 -4.07 0.02 . . . . . . 8 C P . 19222 3 30 . 3 3 9 9 DA P P 31 -4.23 0.02 . . . . . . 9 A P . 19222 3 31 . 3 3 10 10 DC P P 31 -4.29 0.02 . . . . . . 10 C P . 19222 3 32 . 3 3 11 11 DC P P 31 -4.08 0.02 . . . . . . 11 C P . 19222 3 33 . 3 3 12 12 DG P P 31 -3.88 0.02 . . . . . . 12 G P . 19222 3 34 . 4 4 2 2 DG P P 31 -4.09 0.02 . . . . . . 14 G P . 19222 3 35 . 4 4 3 3 DG P P 31 -3.87 0.02 . . . . . . 15 G P . 19222 3 36 . 4 4 4 4 DT P P 31 -4.49 0.02 . . . . . . 16 T P . 19222 3 37 . 4 4 5 5 DG P P 31 -4.27 0.02 . . . . . . 17 G P . 19222 3 38 . 4 4 6 6 DC P P 31 -4.09 0.02 . . . . . . 18 C P . 19222 3 39 . 4 4 7 7 DT P P 31 -4.43 0.02 . . . . . . 19 T P . 19222 3 40 . 4 4 8 8 DA P P 31 -4.23 0.02 . . . . . . 20 A P . 19222 3 41 . 4 4 9 9 DG P P 31 -4.22 0.02 . . . . . . 21 G P . 19222 3 42 . 4 4 10 10 DA P P 31 -3.99 0.02 . . . . . . 22 A P . 19222 3 43 . 4 4 11 11 DG P P 31 -4.22 0.02 . . . . . . 23 G P . 19222 3 44 . 4 4 12 12 DC P P 31 -4.16 0.02 . . . . . . 24 C P . 19222 3 45 . 5 5 2 2 DC P P 31 -4.04 0.02 . . . . . . 2 C P . 19222 3 46 . 5 5 3 3 DG P P 31 -3.9 0.02 . . . . . . 3 G P . 19222 3 47 . 5 5 4 4 DC P P 31 -4.09 0.02 . . . . . . 4 C P . 19222 3 48 . 5 5 5 5 DT P P 31 -4.3 0.02 . . . . . . 5 T P . 19222 3 49 . 5 5 6 6 DT P P 31 -4.39 0.02 . . . . . . 6 T P . 19222 3 50 . 5 5 7 7 DA P P 31 -4.21 0.02 . . . . . . 7 A P . 19222 3 51 . 5 5 8 8 DA P P 31 -4.22 0.02 . . . . . . 8 A P . 19222 3 52 . 5 5 9 9 DA P P 31 -4.16 0.02 . . . . . . 9 A P . 19222 3 53 . 5 5 10 10 DC P P 31 -4.2 0.02 . . . . . . 10 C P . 19222 3 54 . 5 5 11 11 DG P P 31 -4.15 0.02 . . . . . . 11 G P . 19222 3 55 . 5 5 12 12 DC P P 31 -4.03 0.02 . . . . . . 12 C P . 19222 3 56 . 6 6 2 2 DC P P 31 -4.21 0.02 . . . . . . 14 C P . 19222 3 57 . 6 6 3 3 DG P P 31 -3.9 0.02 . . . . . . 15 G P . 19222 3 58 . 6 6 4 4 DT P P 31 -4.34 0.02 . . . . . . 16 T P . 19222 3 59 . 6 6 5 5 DT P P 31 -4.42 0.02 . . . . . . 17 T P . 19222 3 60 . 6 6 6 6 DT P P 31 -4.34 0.02 . . . . . . 18 T P . 19222 3 61 . 6 6 7 7 DA P P 31 -4.23 0.02 . . . . . . 19 A P . 19222 3 62 . 6 6 8 8 DA P P 31 -4.16 0.02 . . . . . . 20 A P . 19222 3 63 . 6 6 9 9 DG P P 31 -4.15 0.02 . . . . . . 21 G P . 19222 3 64 . 6 6 10 10 DC P P 31 -4.12 0.02 . . . . . . 22 C P . 19222 3 65 . 6 6 11 11 DG P P 31 -4.09 0.02 . . . . . . 23 G P . 19222 3 66 . 6 6 12 12 DG P P 31 -3.91 0.02 . . . . . . 24 G P . 19222 3 67 . 7 7 2 2 DG P P 31 -4.05 0.02 . . . . . . 2 G P . 19222 3 68 . 7 7 3 3 DC P P 31 -4.21 0.02 . . . . . . 3 C P . 19222 3 69 . 7 7 4 4 DA P P 31 -4.02 0.02 . . . . . . 4 A P . 19222 3 70 . 7 7 5 5 DC P P 31 -4.27 0.02 . . . . . . 5 C P . 19222 3 71 . 7 7 6 6 DG P P 31 -3.98 0.02 . . . . . . 6 G P . 19222 3 72 . 7 7 7 7 DT P P 31 -4.4 0.02 . . . . . . 7 T P . 19222 3 73 . 7 7 8 8 DA P P 31 -4.22 0.02 . . . . . . 8 A P . 19222 3 74 . 7 7 9 9 DC P P 31 -4.21 0.02 . . . . . . 9 C P . 19222 3 75 . 7 7 10 10 DG P P 31 -4.05 0.02 . . . . . . 10 G P . 19222 3 76 . 7 7 11 11 DC P P 31 -4.11 0.02 . . . . . . 11 C P . 19222 3 77 . 7 7 12 12 DG P P 31 -3.95 0.02 . . . . . . 12 G P . 19222 3 78 . 8 8 2 2 DG P P 31 -4.05 0.02 . . . . . . 14 G P . 19222 3 79 . 8 8 3 3 DC P P 31 -4.21 0.02 . . . . . . 15 C P . 19222 3 80 . 8 8 4 4 DG P P 31 -3.98 0.02 . . . . . . 16 G P . 19222 3 81 . 8 8 5 5 DT P P 31 -4.36 0.02 . . . . . . 17 T P . 19222 3 82 . 8 8 6 6 DA P P 31 -4.22 0.02 . . . . . . 18 A P . 19222 3 83 . 8 8 7 7 DC P P 31 -4.21 0.02 . . . . . . 19 C P . 19222 3 84 . 8 8 8 8 DG P P 31 -4.04 0.02 . . . . . . 20 G P . 19222 3 85 . 8 8 9 9 DT P P 31 -4.4 0.02 . . . . . . 21 T P . 19222 3 86 . 8 8 10 10 DG P P 31 -4.22 0.02 . . . . . . 22 G P . 19222 3 87 . 8 8 11 11 DC P P 31 -4.00 0.02 . . . . . . 23 C P . 19222 3 88 . 8 8 12 12 DG P P 31 -3.9 0.02 . . . . . . 24 G P . 19222 3 stop_ save_