################################### # 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 34265 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $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 2 '2D 1H-1H NOESY' . . . 34265 1 5 '2D 1H-13C HSQC' . . . 34265 1 6 '2D 1H-31P COSY' . . . 34265 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.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 U H1' H 1 5.354 0.01 . 1 . . . . A 1 U H1' . 34265 1 2 . 1 1 1 1 U H2' H 1 4.057 0.01 . 1 . . . . A 1 U H2' . 34265 1 3 . 1 1 1 1 U H3' H 1 4.563 0.01 . 1 . . . . A 1 U H3' . 34265 1 4 . 1 1 1 1 U H4' H 1 4.328 0.01 . 1 . . . . A 1 U H4' . 34265 1 5 . 1 1 1 1 U H5 H 1 5.635 0.01 . 1 . . . . A 1 U H5 . 34265 1 6 . 1 1 1 1 U H5' H 1 4.036 0.01 . 2 . . . . A 1 U H5' . 34265 1 7 . 1 1 1 1 U H5'' H 1 4.168 0.01 . 2 . . . . A 1 U H5'' . 34265 1 8 . 1 1 1 1 U H6 H 1 7.890 0.01 . 1 . . . . A 1 U H6 . 34265 1 9 . 1 1 1 1 U C1' C 13 93.814 0.20 . 1 . . . . A 1 U C1' . 34265 1 10 . 1 1 1 1 U C2' C 13 74.986 0.20 . 1 . . . . A 1 U C2' . 34265 1 11 . 1 1 1 1 U C3' C 13 74.375 0.20 . 1 . . . . A 1 U C3' . 34265 1 12 . 1 1 1 1 U C4' C 13 84.071 0.20 . 1 . . . . A 1 U C4' . 34265 1 13 . 1 1 1 1 U C5 C 13 104.002 0.20 . 1 . . . . A 1 U C5 . 34265 1 14 . 1 1 1 1 U C5' C 13 65.480 0.20 . 1 . . . . A 1 U C5' . 34265 1 15 . 1 1 1 1 U C6 C 13 144.572 0.20 . 1 . . . . A 1 U C6 . 34265 1 16 . 1 1 1 1 U P P 31 -1.237 0.05 . 1 . . . . A 1 U P . 34265 1 17 . 1 1 2 2 G H1' H 1 5.839 0.01 . 1 . . . . A 2 G H1' . 34265 1 18 . 1 1 2 2 G H2' H 1 4.940 0.01 . 1 . . . . A 2 G H2' . 34265 1 19 . 1 1 2 2 G H3' H 1 4.885 0.01 . 1 . . . . A 2 G H3' . 34265 1 20 . 1 1 2 2 G H4' H 1 4.596 0.01 . 1 . . . . A 2 G H4' . 34265 1 21 . 1 1 2 2 G H5' H 1 4.225 0.01 . 2 . . . . A 2 G H5' . 34265 1 22 . 1 1 2 2 G H5'' H 1 4.374 0.01 . 2 . . . . A 2 G H5'' . 34265 1 23 . 1 1 2 2 G H8 H 1 8.250 0.01 . 1 . . . . A 2 G H8 . 34265 1 24 . 1 1 2 2 G C1' C 13 87.245 0.20 . 1 . . . . A 2 G C1' . 34265 1 25 . 1 1 2 2 G C2' C 13 75.827 0.20 . 1 . . . . A 2 G C2' . 34265 1 26 . 1 1 2 2 G C3' C 13 77.781 0.20 . 1 . . . . A 2 G C3' . 34265 1 27 . 1 1 2 2 G C4' C 13 85.258 0.20 . 1 . . . . A 2 G C4' . 34265 1 28 . 1 1 2 2 G C5' C 13 67.735 0.20 . 1 . . . . A 2 G C5' . 34265 1 29 . 1 1 2 2 G C8 C 13 139.023 0.20 . 1 . . . . A 2 G C8 . 34265 1 30 . 1 1 2 2 G P P 31 -4.322 0.05 . 1 . . . . A 2 G P . 34265 1 31 . 1 1 3 3 G H1' H 1 6.074 0.01 . 1 . . . . A 3 G H1' . 34265 1 32 . 1 1 3 3 G H2' H 1 4.910 0.01 . 1 . . . . A 3 G H2' . 34265 1 33 . 1 1 3 3 G H3' H 1 4.436 0.01 . 1 . . . . A 3 G H3' . 34265 1 34 . 1 1 3 3 G H4' H 1 4.696 0.01 . 1 . . . . A 3 G H4' . 34265 1 35 . 1 1 3 3 G H5' H 1 4.492 0.01 . 2 . . . . A 3 G H5' . 34265 1 36 . 1 1 3 3 G H5'' H 1 4.384 0.01 . 2 . . . . A 3 G H5'' . 34265 1 37 . 1 1 3 3 G H8 H 1 7.937 0.01 . 1 . . . . A 3 G H8 . 34265 1 38 . 1 1 3 3 G C1' C 13 93.248 0.20 . 1 . . . . A 3 G C1' . 34265 1 39 . 1 1 3 3 G C2' C 13 75.009 0.20 . 1 . . . . A 3 G C2' . 34265 1 40 . 1 1 3 3 G C3' C 13 74.788 0.20 . 1 . . . . A 3 G C3' . 34265 1 41 . 1 1 3 3 G C4' C 13 83.786 0.20 . 1 . . . . A 3 G C4' . 34265 1 42 . 1 1 3 3 G C5' C 13 69.983 0.20 . 1 . . . . A 3 G C5' . 34265 1 43 . 1 1 3 3 G C8 C 13 139.114 0.20 . 1 . . . . A 3 G C8 . 34265 1 44 . 1 1 3 3 G P P 31 -2.220 0.05 . 1 . . . . A 3 G P . 34265 1 45 . 1 1 4 4 U H1' H 1 5.421 0.01 . 1 . . . . A 4 U H1' . 34265 1 46 . 1 1 4 4 U H2' H 1 4.226 0.01 . 1 . . . . A 4 U H2' . 34265 1 47 . 1 1 4 4 U H3' H 1 4.401 0.01 . 1 . . . . A 4 U H3' . 34265 1 48 . 1 1 4 4 U H4' H 1 4.518 0.01 . 1 . . . . A 4 U H4' . 34265 1 49 . 1 1 4 4 U H5 H 1 4.549 0.01 . 1 . . . . A 4 U H5 . 34265 1 50 . 1 1 4 4 U H5' H 1 4.200 0.01 . 2 . . . . A 4 U H5' . 34265 1 51 . 1 1 4 4 U H5'' H 1 4.669 0.01 . 2 . . . . A 4 U H5'' . 34265 1 52 . 1 1 4 4 U H6 H 1 7.447 0.01 . 1 . . . . A 4 U H6 . 34265 1 53 . 1 1 4 4 U C1' C 13 95.963 0.20 . 1 . . . . A 4 U C1' . 34265 1 54 . 1 1 4 4 U C2' C 13 74.484 0.20 . 1 . . . . A 4 U C2' . 34265 1 55 . 1 1 4 4 U C3' C 13 73.066 0.20 . 1 . . . . A 4 U C3' . 34265 1 56 . 1 1 4 4 U C4' C 13 82.769 0.20 . 1 . . . . A 4 U C4' . 34265 1 57 . 1 1 4 4 U C5 C 13 101.196 0.20 . 1 . . . . A 4 U C5 . 34265 1 58 . 1 1 4 4 U C5' C 13 64.691 0.20 . 1 . . . . A 4 U C5' . 34265 1 59 . 1 1 4 4 U P P 31 -3.401 0.05 . 1 . . . . A 4 U P . 34265 1 60 . 1 1 5 5 G H1' H 1 5.877 0.01 . 1 . . . . A 5 G H1' . 34265 1 61 . 1 1 5 5 G H2' H 1 4.303 0.01 . 1 . . . . A 5 G H2' . 34265 1 62 . 1 1 5 5 G H3' H 1 4.993 0.01 . 1 . . . . A 5 G H3' . 34265 1 63 . 1 1 5 5 G H4' H 1 4.494 0.01 . 1 . . . . A 5 G H4' . 34265 1 64 . 1 1 5 5 G H5' H 1 4.183 0.01 . 2 . . . . A 5 G H5' . 34265 1 65 . 1 1 5 5 G H5'' H 1 4.707 0.01 . 2 . . . . A 5 G H5'' . 34265 1 66 . 1 1 5 5 G H8 H 1 8.417 0.01 . 1 . . . . A 5 G H8 . 34265 1 67 . 1 1 5 5 G C1' C 13 92.290 0.20 . 1 . . . . A 5 G C1' . 34265 1 68 . 1 1 5 5 G C2' C 13 75.376 0.20 . 1 . . . . A 5 G C2' . 34265 1 69 . 1 1 5 5 G C3' C 13 72.516 0.20 . 1 . . . . A 5 G C3' . 34265 1 70 . 1 1 5 5 G C4' C 13 81.548 0.20 . 1 . . . . A 5 G C4' . 34265 1 71 . 1 1 5 5 G C5' C 13 64.393 0.20 . 1 . . . . A 5 G C5' . 34265 1 72 . 1 1 5 5 G C8 C 13 138.825 0.20 . 1 . . . . A 5 G C8 . 34265 1 73 . 1 1 5 5 G P P 31 -5.103 0.05 . 1 . . . . A 5 G P . 34265 1 74 . 1 1 6 6 G H1' H 1 6.236 0.01 . 1 . . . . A 6 G H1' . 34265 1 75 . 1 1 6 6 G H2' H 1 4.174 0.01 . 1 . . . . A 6 G H2' . 34265 1 76 . 1 1 6 6 G H3' H 1 4.593 0.01 . 1 . . . . A 6 G H3' . 34265 1 77 . 1 1 6 6 G H4' H 1 4.435 0.01 . 1 . . . . A 6 G H4' . 34265 1 78 . 1 1 6 6 G H5' H 1 4.174 0.01 . 2 . . . . A 6 G H5' . 34265 1 79 . 1 1 6 6 G H5'' H 1 4.664 0.01 . 2 . . . . A 6 G H5'' . 34265 1 80 . 1 1 6 6 G H8 H 1 7.606 0.01 . 1 . . . . A 6 G H8 . 34265 1 81 . 1 1 6 6 G C1' C 13 91.610 0.20 . 1 . . . . A 6 G C1' . 34265 1 82 . 1 1 6 6 G C2' C 13 77.461 0.20 . 1 . . . . A 6 G C2' . 34265 1 83 . 1 1 6 6 G C3' C 13 72.270 0.20 . 1 . . . . A 6 G C3' . 34265 1 84 . 1 1 6 6 G C4' C 13 81.735 0.20 . 1 . . . . A 6 G C4' . 34265 1 85 . 1 1 6 6 G C5' C 13 64.794 0.20 . 1 . . . . A 6 G C5' . 34265 1 86 . 1 1 6 6 G C8 C 13 135.483 0.20 . 1 . . . . A 6 G C8 . 34265 1 87 . 1 1 6 6 G P P 31 -3.945 0.05 . 1 . . . . A 6 G P . 34265 1 88 . 1 1 7 7 U H1' H 1 5.908 0.01 . 1 . . . . A 7 U H1' . 34265 1 89 . 1 1 7 7 U H2' H 1 3.939 0.01 . 1 . . . . A 7 U H2' . 34265 1 90 . 1 1 7 7 U H3' H 1 4.365 0.01 . 1 . . . . A 7 U H3' . 34265 1 91 . 1 1 7 7 U H4' H 1 4.269 0.01 . 1 . . . . A 7 U H4' . 34265 1 92 . 1 1 7 7 U H5 H 1 5.071 0.01 . 1 . . . . A 7 U H5 . 34265 1 93 . 1 1 7 7 U H5' H 1 4.092 0.01 . 2 . . . . A 7 U H5' . 34265 1 94 . 1 1 7 7 U H6 H 1 7.779 0.01 . 1 . . . . A 7 U H6 . 34265 1 95 . 1 1 7 7 U C1' C 13 88.617 0.20 . 1 . . . . A 7 U C1' . 34265 1 96 . 1 1 7 7 U C2' C 13 78.392 0.20 . 1 . . . . A 7 U C2' . 34265 1 97 . 1 1 7 7 U C3' C 13 73.344 0.20 . 1 . . . . A 7 U C3' . 34265 1 98 . 1 1 7 7 U C4' C 13 87.488 0.20 . 1 . . . . A 7 U C4' . 34265 1 99 . 1 1 7 7 U C5 C 13 103.481 0.20 . 1 . . . . A 7 U C5 . 34265 1 100 . 1 1 7 7 U C5' C 13 67.286 0.20 . 1 . . . . A 7 U C5' . 34265 1 101 . 1 1 7 7 U C6 C 13 143.790 0.20 . 1 . . . . A 7 U C6 . 34265 1 102 . 1 1 7 7 U P P 31 -3.130 0.05 . 1 . . . . A 7 U P . 34265 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 34265 _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 $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 1H-1H NOESY' . . . 34265 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.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 U H1' H 1 5.310 0.01 . 1 . . . . A 1 U H1' . 34265 2 2 . 1 1 1 1 U H2' H 1 3.970 0.01 . 1 . . . . A 1 U H2' . 34265 2 3 . 1 1 1 1 U H3' H 1 4.555 0.01 . 1 . . . . A 1 U H3' . 34265 2 4 . 1 1 1 1 U H4' H 1 4.308 0.01 . 1 . . . . A 1 U H4' . 34265 2 5 . 1 1 1 1 U H5 H 1 5.628 0.01 . 1 . . . . A 1 U H5 . 34265 2 6 . 1 1 1 1 U H5' H 1 4.018 0.01 . 2 . . . . A 1 U H5' . 34265 2 7 . 1 1 1 1 U H5'' H 1 4.188 0.01 . 2 . . . . A 1 U H5'' . 34265 2 8 . 1 1 1 1 U H6 H 1 7.958 0.01 . 1 . . . . A 1 U H6 . 34265 2 9 . 1 1 2 2 G H1' H 1 5.833 0.01 . 1 . . . . A 2 G H1' . 34265 2 10 . 1 1 2 2 G H2' H 1 4.980 0.01 . 1 . . . . A 2 G H2' . 34265 2 11 . 1 1 2 2 G H3' H 1 4.894 0.01 . 1 . . . . A 2 G H3' . 34265 2 12 . 1 1 2 2 G H4' H 1 4.589 0.01 . 1 . . . . A 2 G H4' . 34265 2 13 . 1 1 2 2 G H5' H 1 4.177 0.01 . 2 . . . . A 2 G H5' . 34265 2 14 . 1 1 2 2 G H5'' H 1 4.391 0.01 . 2 . . . . A 2 G H5'' . 34265 2 15 . 1 1 2 2 G H8 H 1 8.318 0.01 . 1 . . . . A 2 G H8 . 34265 2 16 . 1 1 3 3 G H1' H 1 6.133 0.01 . 1 . . . . A 3 G H1' . 34265 2 17 . 1 1 3 3 G H2' H 1 4.901 0.01 . 1 . . . . A 3 G H2' . 34265 2 18 . 1 1 3 3 G H3' H 1 4.419 0.01 . 1 . . . . A 3 G H3' . 34265 2 19 . 1 1 3 3 G H4' H 1 4.698 0.01 . 1 . . . . A 3 G H4' . 34265 2 20 . 1 1 3 3 G H5' H 1 4.374 0.01 . 2 . . . . A 3 G H5' . 34265 2 21 . 1 1 3 3 G H5'' H 1 4.512 0.01 . 2 . . . . A 3 G H5'' . 34265 2 22 . 1 1 3 3 G H8 H 1 8.023 0.01 . 1 . . . . A 3 G H8 . 34265 2 23 . 1 1 4 4 U H1' H 1 5.406 0.01 . 1 . . . . A 4 U H1' . 34265 2 24 . 1 1 4 4 U H2' H 1 4.235 0.01 . 1 . . . . A 4 U H2' . 34265 2 25 . 1 1 4 4 U H3' H 1 4.402 0.01 . 1 . . . . A 4 U H3' . 34265 2 26 . 1 1 4 4 U H4' H 1 4.508 0.01 . 1 . . . . A 4 U H4' . 34265 2 27 . 1 1 4 4 U H5 H 1 4.488 0.01 . 1 . . . . A 4 U H5 . 34265 2 28 . 1 1 4 4 U H5' H 1 4.208 0.01 . 2 . . . . A 4 U H5' . 34265 2 29 . 1 1 4 4 U H5'' H 1 4.696 0.01 . 2 . . . . A 4 U H5'' . 34265 2 30 . 1 1 4 4 U H6 H 1 7.455 0.01 . 1 . . . . A 4 U H6 . 34265 2 31 . 1 1 5 5 G H1' H 1 5.845 0.01 . 1 . . . . A 5 G H1' . 34265 2 32 . 1 1 5 5 G H2' H 1 4.312 0.01 . 1 . . . . A 5 G H2' . 34265 2 33 . 1 1 5 5 G H3' H 1 4.986 0.01 . 1 . . . . A 5 G H3' . 34265 2 34 . 1 1 5 5 G H4' H 1 4.504 0.01 . 1 . . . . A 5 G H4' . 34265 2 35 . 1 1 5 5 G H5' H 1 4.169 0.01 . 2 . . . . A 5 G H5' . 34265 2 36 . 1 1 5 5 G H5'' H 1 4.708 0.01 . 2 . . . . A 5 G H5'' . 34265 2 37 . 1 1 5 5 G H8 H 1 8.433 0.01 . 1 . . . . A 5 G H8 . 34265 2 38 . 1 1 6 6 G H1' H 1 6.232 0.01 . 1 . . . . A 6 G H1' . 34265 2 39 . 1 1 6 6 G H2' H 1 4.168 0.01 . 1 . . . . A 6 G H2' . 34265 2 40 . 1 1 6 6 G H3' H 1 4.571 0.01 . 1 . . . . A 6 G H3' . 34265 2 41 . 1 1 6 6 G H4' H 1 4.438 0.01 . 1 . . . . A 6 G H4' . 34265 2 42 . 1 1 6 6 G H5' H 1 4.152 0.01 . 2 . . . . A 6 G H5' . 34265 2 43 . 1 1 6 6 G H5'' H 1 4.655 0.01 . 2 . . . . A 6 G H5'' . 34265 2 44 . 1 1 6 6 G H8 H 1 7.592 0.01 . 1 . . . . A 6 G H8 . 34265 2 45 . 1 1 7 7 U H1' H 1 5.891 0.01 . 1 . . . . A 7 U H1' . 34265 2 46 . 1 1 7 7 U H2' H 1 3.907 0.01 . 1 . . . . A 7 U H2' . 34265 2 47 . 1 1 7 7 U H3' H 1 4.354 0.01 . 1 . . . . A 7 U H3' . 34265 2 48 . 1 1 7 7 U H4' H 1 4.256 0.01 . 1 . . . . A 7 U H4' . 34265 2 49 . 1 1 7 7 U H5 H 1 5.071 0.01 . 1 . . . . A 7 U H5 . 34265 2 50 . 1 1 7 7 U H5' H 1 4.072 0.01 . 2 . . . . A 7 U H5' . 34265 2 51 . 1 1 7 7 U H6 H 1 7.773 0.01 . 1 . . . . A 7 U H6 . 34265 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 34265 _Assigned_chem_shift_list.ID 3 _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 $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 3 '2D 1H-1H NOESY' . . . 34265 3 4 '2D 1H-1H TOCSY' . . . 34265 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.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 U H1' H 1 5.299 0.01 . 1 . . . . A 1 U H1' . 34265 3 2 . 1 1 1 1 U H2' H 1 3.928 0.01 . 1 . . . . A 1 U H2' . 34265 3 3 . 1 1 1 1 U H3 H 1 10.857 0.01 . 1 . . . . A 1 U H3 . 34265 3 4 . 1 1 1 1 U H3' H 1 4.581 0.01 . 1 . . . . A 1 U H3' . 34265 3 5 . 1 1 1 1 U H4' H 1 4.303 0.01 . 1 . . . . A 1 U H4' . 34265 3 6 . 1 1 1 1 U H5 H 1 5.641 0.01 . 1 . . . . A 1 U H5 . 34265 3 7 . 1 1 1 1 U H5' H 1 4.042 0.01 . 2 . . . . A 1 U H5' . 34265 3 8 . 1 1 1 1 U H5'' H 1 4.228 0.01 . 2 . . . . A 1 U H5'' . 34265 3 9 . 1 1 1 1 U H6 H 1 8.004 0.01 . 1 . . . . A 1 U H6 . 34265 3 10 . 1 1 2 2 G H1 H 1 11.244 0.01 . 1 . . . . A 2 G H1 . 34265 3 11 . 1 1 2 2 G H1' H 1 5.826 0.01 . 1 . . . . A 2 G H1' . 34265 3 12 . 1 1 2 2 G H2' H 1 5.023 0.01 . 1 . . . . A 2 G H2' . 34265 3 13 . 1 1 2 2 G H3' H 1 4.913 0.01 . 1 . . . . A 2 G H3' . 34265 3 14 . 1 1 2 2 G H4' H 1 4.597 0.01 . 1 . . . . A 2 G H4' . 34265 3 15 . 1 1 2 2 G H5' H 1 4.164 0.01 . 2 . . . . A 2 G H5' . 34265 3 16 . 1 1 2 2 G H5'' H 1 4.410 0.01 . 2 . . . . A 2 G H5'' . 34265 3 17 . 1 1 2 2 G H8 H 1 8.383 0.01 . 1 . . . . A 2 G H8 . 34265 3 18 . 1 1 2 2 G H21 H 1 9.869 0.01 . 1 . . . . A 2 G H21 . 34265 3 19 . 1 1 2 2 G H22 H 1 6.925 0.01 . 1 . . . . A 2 G H22 . 34265 3 20 . 1 1 3 3 G H1 H 1 11.302 0.01 . 1 . . . . A 3 G H1 . 34265 3 21 . 1 1 3 3 G H1' H 1 6.176 0.01 . 1 . . . . A 3 G H1' . 34265 3 22 . 1 1 3 3 G H2' H 1 4.918 0.01 . 1 . . . . A 3 G H2' . 34265 3 23 . 1 1 3 3 G H3' H 1 4.419 0.01 . 1 . . . . A 3 G H3' . 34265 3 24 . 1 1 3 3 G H4' H 1 4.725 0.01 . 1 . . . . A 3 G H4' . 34265 3 25 . 1 1 3 3 G H5' H 1 4.532 0.01 . 2 . . . . A 3 G H5' . 34265 3 26 . 1 1 3 3 G H5'' H 1 4.384 0.01 . 2 . . . . A 3 G H5'' . 34265 3 27 . 1 1 3 3 G H8 H 1 8.107 0.01 . 1 . . . . A 3 G H8 . 34265 3 28 . 1 1 3 3 G H21 H 1 9.729 0.01 . 1 . . . . A 3 G H21 . 34265 3 29 . 1 1 4 4 U H1' H 1 5.396 0.01 . 1 . . . . A 4 U H1' . 34265 3 30 . 1 1 4 4 U H2' H 1 4.258 0.01 . 1 . . . . A 4 U H2' . 34265 3 31 . 1 1 4 4 U H3 H 1 9.967 0.01 . 1 . . . . A 4 U H3 . 34265 3 32 . 1 1 4 4 U H3' H 1 4.421 0.01 . 1 . . . . A 4 U H3' . 34265 3 33 . 1 1 4 4 U H4' H 1 4.522 0.01 . 1 . . . . A 4 U H4' . 34265 3 34 . 1 1 4 4 U H5 H 1 4.447 0.01 . 1 . . . . A 4 U H5 . 34265 3 35 . 1 1 4 4 U H5' H 1 4.178 0.01 . 2 . . . . A 4 U H5' . 34265 3 36 . 1 1 4 4 U H6 H 1 7.462 0.01 . 1 . . . . A 4 U H6 . 34265 3 37 . 1 1 4 4 U HO2' H 1 6.867 0.01 . 1 . . . . A 4 U HO2' . 34265 3 38 . 1 1 5 5 G H1 H 1 11.474 0.01 . 1 . . . . A 5 G H1 . 34265 3 39 . 1 1 5 5 G H1' H 1 5.842 0.01 . 1 . . . . A 5 G H1' . 34265 3 40 . 1 1 5 5 G H2' H 1 4.335 0.01 . 1 . . . . A 5 G H2' . 34265 3 41 . 1 1 5 5 G H3' H 1 4.999 0.01 . 1 . . . . A 5 G H3' . 34265 3 42 . 1 1 5 5 G H5' H 1 4.178 0.01 . 2 . . . . A 5 G H5' . 34265 3 43 . 1 1 5 5 G H5'' H 1 4.732 0.01 . 2 . . . . A 5 G H5'' . 34265 3 44 . 1 1 5 5 G H8 H 1 8.445 0.01 . 1 . . . . A 5 G H8 . 34265 3 45 . 1 1 5 5 G H21 H 1 10.075 0.01 . 1 . . . . A 5 G H21 . 34265 3 46 . 1 1 5 5 G H22 H 1 6.132 0.01 . 1 . . . . A 5 G H22 . 34265 3 47 . 1 1 5 5 G HO2' H 1 6.731 0.01 . 1 . . . . A 5 G HO2' . 34265 3 48 . 1 1 6 6 G H1 H 1 11.400 0.01 . 1 . . . . A 6 G H1 . 34265 3 49 . 1 1 6 6 G H1' H 1 6.242 0.01 . 1 . . . . A 6 G H1' . 34265 3 50 . 1 1 6 6 G H2' H 1 4.185 0.01 . 1 . . . . A 6 G H2' . 34265 3 51 . 1 1 6 6 G H3' H 1 4.575 0.01 . 1 . . . . A 6 G H3' . 34265 3 52 . 1 1 6 6 G H4' H 1 4.448 0.01 . 1 . . . . A 6 G H4' . 34265 3 53 . 1 1 6 6 G H5' H 1 4.160 0.01 . 2 . . . . A 6 G H5' . 34265 3 54 . 1 1 6 6 G H5'' H 1 4.674 0.01 . 2 . . . . A 6 G H5'' . 34265 3 55 . 1 1 6 6 G H8 H 1 7.596 0.01 . 1 . . . . A 6 G H8 . 34265 3 56 . 1 1 6 6 G H21 H 1 9.625 0.01 . 1 . . . . A 6 G H21 . 34265 3 57 . 1 1 6 6 G H22 H 1 7.429 0.01 . 1 . . . . A 6 G H22 . 34265 3 58 . 1 1 6 6 G HO2' H 1 6.740 0.01 . 1 . . . . A 6 G HO2' . 34265 3 59 . 1 1 7 7 U H1' H 1 5.891 0.01 . 1 . . . . A 7 U H1' . 34265 3 60 . 1 1 7 7 U H2' H 1 3.907 0.01 . 1 . . . . A 7 U H2' . 34265 3 61 . 1 1 7 7 U H3 H 1 11.209 0.01 . 1 . . . . A 7 U H3 . 34265 3 62 . 1 1 7 7 U H3' H 1 4.365 0.01 . 1 . . . . A 7 U H3' . 34265 3 63 . 1 1 7 7 U H4' H 1 4.260 0.01 . 1 . . . . A 7 U H4' . 34265 3 64 . 1 1 7 7 U H5 H 1 5.085 0.01 . 1 . . . . A 7 U H5 . 34265 3 65 . 1 1 7 7 U H5' H 1 4.076 0.01 . 2 . . . . A 7 U H5' . 34265 3 66 . 1 1 7 7 U H6 H 1 7.781 0.01 . 1 . . . . A 7 U H6 . 34265 3 67 . 1 1 7 7 U HO2' H 1 7.077 0.01 . 1 . . . . A 7 U HO2' . 34265 3 stop_ save_