################################### # 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 15613 _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 . _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 TOCSY' . . . 15613 1 3 '2D 1H-1H NOESY' . . . 15613 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 3 $AMIX . . 15613 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 DA H1' H 1 5.88 . . . . . . . 1 A H1' . 15613 1 2 . 1 1 1 1 DA H2 H 1 7.5 . . . . . . . 1 A H2 . 15613 1 3 . 1 1 1 1 DA H2' H 1 2.5 . . . . . . . 1 A H2' . 15613 1 4 . 1 1 1 1 DA H2'' H 1 2.71 . . . . . . . 1 A H2'' . 15613 1 5 . 1 1 1 1 DA H3' H 1 4.79 . . . . . . . 1 A H3' . 15613 1 6 . 1 1 1 1 DA H4' H 1 4.11 . . . . . . . 1 A H4' . 15613 1 7 . 1 1 1 1 DA H8 H 1 8.03 . . . . . . . 1 A H8 . 15613 1 8 . 1 1 2 2 DA H1' H 1 6.21 . . . . . . . 2 A H1' . 15613 1 9 . 1 1 2 2 DA H2 H 1 7.48 . . . . . . . 2 A H2 . 15613 1 10 . 1 1 2 2 DA H2' H 1 2.6 . . . . . . . 2 A H2' . 15613 1 11 . 1 1 2 2 DA H2'' H 1 2.91 . . . . . . . 2 A H2'' . 15613 1 12 . 1 1 2 2 DA H3' H 1 4.8 . . . . . . . 2 A H3' . 15613 1 13 . 1 1 2 2 DA H4' H 1 4.41 . . . . . . . 2 A H4' . 15613 1 14 . 1 1 2 2 DA H8 H 1 8.18 . . . . . . . 2 A H8 . 15613 1 15 . 1 1 3 3 DT H3 H 1 13.59 . . . . . . . 3 T NH . 15613 1 16 . 1 1 3 3 DT H1' H 1 5.82 . . . . . . . 3 T H1' . 15613 1 17 . 1 1 3 3 DT H2' H 1 1.97 . . . . . . . 3 T H2' . 15613 1 18 . 1 1 3 3 DT H2'' H 1 2.41 . . . . . . . 3 T H2'' . 15613 1 19 . 1 1 3 3 DT H3' H 1 4.75 . . . . . . . 3 T H3' . 15613 1 20 . 1 1 3 3 DT H4' H 1 4.15 . . . . . . . 3 T H4' . 15613 1 21 . 1 1 3 3 DT H6 H 1 7.03 . . . . . . . 3 T H6 . 15613 1 22 . 1 1 3 3 DT H71 H 1 1.3 . . . . . . . 3 T H7 . 15613 1 23 . 1 1 3 3 DT H72 H 1 1.3 . . . . . . . 3 T H7 . 15613 1 24 . 1 1 3 3 DT H73 H 1 1.3 . . . . . . . 3 T H7 . 15613 1 25 . 1 1 4 4 DC H1' H 1 6.27 . . . . . . . 4 C H1' . 15613 1 26 . 1 1 4 4 DC H2' H 1 1.93 . . . . . . . 4 C H2' . 15613 1 27 . 1 1 4 4 DC H2'' H 1 2.43 . . . . . . . 4 C H2'' . 15613 1 28 . 1 1 4 4 DC H3' H 1 4.8 . . . . . . . 4 C H3' . 15613 1 29 . 1 1 4 4 DC H4' H 1 3.98 . . . . . . . 4 C H4' . 15613 1 30 . 1 1 4 4 DC H5 H 1 5.32 . . . . . . . 4 C H5 . 15613 1 31 . 1 1 4 4 DC H6 H 1 7.4 . . . . . . . 4 C H6 . 15613 1 32 . 1 1 4 4 DC H41 H 1 6.42 . . . . . . . 4 C H41 . 15613 1 33 . 1 1 5 5 DT H3 H 1 14 . . . . . . . 5 T NH . 15613 1 34 . 1 1 5 5 DT H1' H 1 5.51 . . . . . . . 5 T H1' . 15613 1 35 . 1 1 5 5 DT H2' H 1 1.9 . . . . . . . 5 T H2' . 15613 1 36 . 1 1 5 5 DT H2'' H 1 1.93 . . . . . . . 5 T H2'' . 15613 1 37 . 1 1 5 5 DT H3' H 1 4.82 . . . . . . . 5 T H3' . 15613 1 38 . 1 1 5 5 DT H4' H 1 4.18 . . . . . . . 5 T H4' . 15613 1 39 . 1 1 5 5 DT H5' H 1 3.67 . . . . . . . 5 T H5' . 15613 1 40 . 1 1 5 5 DT H6 H 1 7.18 . . . . . . . 5 T H6 . 15613 1 41 . 1 1 5 5 DT H71 H 1 1.51 . . . . . . . 5 T H7 . 15613 1 42 . 1 1 5 5 DT H72 H 1 1.51 . . . . . . . 5 T H7 . 15613 1 43 . 1 1 5 5 DT H73 H 1 1.51 . . . . . . . 5 T H7 . 15613 1 44 . 1 1 6 6 DT H3 H 1 13.47 . . . . . . . 6 T NH . 15613 1 45 . 1 1 6 6 DT H1' H 1 5.71 . . . . . . . 6 T H1' . 15613 1 46 . 1 1 6 6 DT H2' H 1 1.87 . . . . . . . 6 T H2' . 15613 1 47 . 1 1 6 6 DT H2'' H 1 2.13 . . . . . . . 6 T H2'' . 15613 1 48 . 1 1 6 6 DT H3' H 1 4.6 . . . . . . . 6 T H3' . 15613 1 49 . 1 1 6 6 DT H4' H 1 4.16 . . . . . . . 6 T H4' . 15613 1 50 . 1 1 6 6 DT H5' H 1 3.16 . . . . . . . 6 T H5' . 15613 1 51 . 1 1 6 6 DT H6 H 1 7.17 . . . . . . . 6 T H6 . 15613 1 52 . 1 1 6 6 DT H71 H 1 1.52 . . . . . . . 6 T H7 . 15613 1 53 . 1 1 6 6 DT H72 H 1 1.52 . . . . . . . 6 T H7 . 15613 1 54 . 1 1 6 6 DT H73 H 1 1.52 . . . . . . . 6 T H7 . 15613 1 55 . 1 1 7 7 DT H3 H 1 13.16 . . . . . . . 7 T NH . 15613 1 56 . 1 1 7 7 DT H1' H 1 5.81 . . . . . . . 7 T H1' . 15613 1 57 . 1 1 7 7 DT H2' H 1 2.3 . . . . . . . 7 T H2' . 15613 1 58 . 1 1 7 7 DT H2'' H 1 2.46 . . . . . . . 7 T H2'' . 15613 1 59 . 1 1 7 7 DT H3' H 1 4.81 . . . . . . . 7 T H3' . 15613 1 60 . 1 1 7 7 DT H4' H 1 4.07 . . . . . . . 7 T H4' . 15613 1 61 . 1 1 7 7 DT H5' H 1 3.15 . . . . . . . 7 T H5' . 15613 1 62 . 1 1 7 7 DT H6 H 1 7.24 . . . . . . . 7 T H6 . 15613 1 63 . 1 1 7 7 DT H71 H 1 1.48 . . . . . . . 7 T H7 . 15613 1 64 . 1 1 7 7 DT H72 H 1 1.48 . . . . . . . 7 T H7 . 15613 1 65 . 1 1 7 7 DT H73 H 1 1.48 . . . . . . . 7 T H7 . 15613 1 66 . 1 1 8 8 DA H1' H 1 5.6 . . . . . . . 8 A H1' . 15613 1 67 . 1 1 8 8 DA H2 H 1 6.9 . . . . . . . 8 A H2 . 15613 1 68 . 1 1 8 8 DA H2' H 1 2.65 . . . . . . . 8 A H2' . 15613 1 69 . 1 1 8 8 DA H2'' H 1 2.69 . . . . . . . 8 A H2'' . 15613 1 70 . 1 1 8 8 DA H3' H 1 4.93 . . . . . . . 8 A H3' . 15613 1 71 . 1 1 8 8 DA H4' H 1 4.12 . . . . . . . 8 A H4' . 15613 1 72 . 1 1 8 8 DA H8 H 1 8.05 . . . . . . . 8 A H8 . 15613 1 73 . 1 1 9 9 DA H1' H 1 5.48 . . . . . . . 9 A H1' . 15613 1 74 . 1 1 9 9 DA H2 H 1 7.26 . . . . . . . 9 A H2 . 15613 1 75 . 1 1 9 9 DA H2' H 1 2.44 . . . . . . . 9 A H2' . 15613 1 76 . 1 1 9 9 DA H2'' H 1 2.69 . . . . . . . 9 A H2'' . 15613 1 77 . 1 1 9 9 DA H3' H 1 4.91 . . . . . . . 9 A H3' . 15613 1 78 . 1 1 9 9 DA H4' H 1 4.12 . . . . . . . 9 A H4' . 15613 1 79 . 1 1 9 9 DA H8 H 1 7.95 . . . . . . . 9 A H8 . 15613 1 80 . 1 1 10 10 DA H1' H 1 5.82 . . . . . . . 10 A H1' . 15613 1 81 . 1 1 10 10 DA H2 H 1 7.84 . . . . . . . 10 A H2 . 15613 1 82 . 1 1 10 10 DA H2' H 1 2.27 . . . . . . . 10 A H2' . 15613 1 83 . 1 1 10 10 DA H2'' H 1 2.46 . . . . . . . 10 A H2'' . 15613 1 84 . 1 1 10 10 DA H3' H 1 4.83 . . . . . . . 10 A H3' . 15613 1 85 . 1 1 10 10 DA H4' H 1 4.16 . . . . . . . 10 A H4' . 15613 1 86 . 1 1 10 10 DA H8 H 1 7.83 . . . . . . . 10 A H8 . 15613 1 87 . 1 1 10 10 DA H61 H 1 6.01 . . . . . . . 10 A H61 . 15613 1 88 . 1 1 11 11 DG H1 H 1 12.8 . . . . . . . 11 G NH . 15613 1 89 . 1 1 11 11 DG H1' H 1 5.83 . . . . . . . 11 G H1' . 15613 1 90 . 1 1 11 11 DG H2' H 1 2.6 . . . . . . . 11 G H2' . 15613 1 91 . 1 1 11 11 DG H2'' H 1 2.74 . . . . . . . 11 G H2'' . 15613 1 92 . 1 1 11 11 DG H3' H 1 4.96 . . . . . . . 11 G H3' . 15613 1 93 . 1 1 11 11 DG H4' H 1 4.13 . . . . . . . 11 G H4' . 15613 1 94 . 1 1 11 11 DG H8 H 1 8.2 . . . . . . . 11 G H8 . 15613 1 95 . 1 1 11 11 DG H21 H 1 8.32 . . . . . . . 11 G H21 . 15613 1 96 . 1 1 12 12 DA H1' H 1 6.19 . . . . . . . 12 A H1' . 15613 1 97 . 1 1 12 12 DA H2 H 1 7.96 . . . . . . . 12 A H2 . 15613 1 98 . 1 1 12 12 DA H2' H 1 2.39 . . . . . . . 12 A H2' . 15613 1 99 . 1 1 12 12 DA H2'' H 1 2.62 . . . . . . . 12 A H2'' . 15613 1 100 . 1 1 12 12 DA H3' H 1 4.89 . . . . . . . 12 A H3' . 15613 1 101 . 1 1 12 12 DA H4' H 1 4.16 . . . . . . . 12 A H4' . 15613 1 102 . 1 1 12 12 DA H8 H 1 7.93 . . . . . . . 12 A H8 . 15613 1 103 . 1 1 13 13 DT H1' H 1 6.06 . . . . . . . 13 T H1' . 15613 1 104 . 1 1 13 13 DT H2' H 1 1.98 . . . . . . . 13 T H2' . 15613 1 105 . 1 1 13 13 DT H2'' H 1 2.4 . . . . . . . 13 T H2'' . 15613 1 106 . 1 1 13 13 DT H3' H 1 4.67 . . . . . . . 13 T H3' . 15613 1 107 . 1 1 13 13 DT H4' H 1 4 . . . . . . . 13 T H4' . 15613 1 108 . 1 1 13 13 DT H6 H 1 7.07 . . . . . . . 13 T H6 . 15613 1 109 . 1 1 13 13 DT H71 H 1 1.11 . . . . . . . 13 T H7 . 15613 1 110 . 1 1 13 13 DT H72 H 1 1.11 . . . . . . . 13 T H7 . 15613 1 111 . 1 1 13 13 DT H73 H 1 1.11 . . . . . . . 13 T H7 . 15613 1 112 . 1 1 14 14 DT H1' H 1 6.24 . . . . . . . 14 T H1' . 15613 1 113 . 1 1 14 14 DT H2' H 1 2.19 . . . . . . . 14 T H2' . 15613 1 114 . 1 1 14 14 DT H2'' H 1 2.18 . . . . . . . 14 T H2'' . 15613 1 115 . 1 1 14 14 DT H3' H 1 4.52 . . . . . . . 14 T H3' . 15613 1 116 . 1 1 14 14 DT H4' H 1 4.04 . . . . . . . 14 T H4' . 15613 1 117 . 1 1 14 14 DT H5' H 1 3.19 . . . . . . . 14 T H5' . 15613 1 118 . 1 1 14 14 DT H6 H 1 7.3 . . . . . . . 14 T H6 . 15613 1 119 . 1 1 14 14 DT H71 H 1 1.49 . . . . . . . 14 T H7 . 15613 1 120 . 1 1 14 14 DT H72 H 1 1.49 . . . . . . . 14 T H7 . 15613 1 121 . 1 1 14 14 DT H73 H 1 1.49 . . . . . . . 14 T H7 . 15613 1 122 . 2 2 1 1 PZD H1A H 1 4.13 . . . . . . . . PZD H1A . 15613 1 123 . 2 2 1 1 PZD H4A H 1 3.98 . . . . . . . . PZD H4A . 15613 1 124 . 2 2 1 1 PZD H5A H 1 3.84 . . . . . . . . PZD H5A . 15613 1 125 . 2 2 1 1 PZD H8A H 1 7.17 . . . . . . . . PZD H8A . 15613 1 126 . 2 2 1 1 PZD H9A H 1 6.6 . . . . . . . . PZD H9A . 15613 1 127 . 2 2 1 1 PZD H10A H 1 7.45 . . . . . . . . PZD H10A . 15613 1 128 . 2 2 1 1 PZD H11A H 1 7.47 . . . . . . . . PZD H11A . 15613 1 129 . 2 2 1 1 PZD H12A H 1 7.79 . . . . . . . . PZD H12A . 15613 1 130 . 2 2 1 1 PZD H13A H 1 7.8 . . . . . . . . PZD H13A . 15613 1 131 . 2 2 1 1 PZD H14A H 1 7.85 . . . . . . . . PZD H14A . 15613 1 132 . 2 2 1 1 PZD H15A H 1 8.2 . . . . . . . . PZD H15A . 15613 1 133 . 2 2 1 1 PZD H16A H 1 7.6 . . . . . . . . PZD H16A . 15613 1 134 . 2 2 1 1 PZD H17A H 1 8.05 . . . . . . . . PZD H17A . 15613 1 135 . 2 2 1 1 PZD H18A H 1 3.99 . . . . . . . . PZD H18A . 15613 1 136 . 2 2 1 1 PZD H19A H 1 4.03 . . . . . . . . PZD H19A . 15613 1 137 . 2 2 1 1 PZD H20A H 1 5.84 . . . . . . . . PZD H20A . 15613 1 138 . 2 2 1 1 PZD H21A H 1 8.3 . . . . . . . . PZD H21A . 15613 1 stop_ save_