################################### # 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 27829 _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 $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 NOESY' . . . 27829 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 . 1 . 1 1 1 DC H1' H 1 5.682 0.01 . 1 . . . . . 1 C H1' . 27829 1 2 . 1 . 1 1 1 DC H2' H 1 1.933 0.01 . 1 . . . . . 1 C H2' . 27829 1 3 . 1 . 1 1 1 DC H2'' H 1 2.392 0.01 . 1 . . . . . 1 C H2'' . 27829 1 4 . 1 . 1 1 1 DC H3' H 1 4.705 0.01 . 1 . . . . . 1 C H3' . 27829 1 5 . 1 . 1 1 1 DC H5 H 1 5.848 0.01 . 1 . . . . . 1 C H5 . 27829 1 6 . 1 . 1 1 1 DC H6 H 1 7.616 0.01 . 1 . . . . . 1 C H6 . 27829 1 7 . 1 . 1 2 2 DG H1' H 1 5.627 0.01 . 1 . . . . . 2 G H1' . 27829 1 8 . 1 . 1 2 2 DG H2' H 1 2.717 0.01 . 1 . . . . . 2 G H2' . 27829 1 9 . 1 . 1 2 2 DG H2'' H 1 2.760 0.01 . 1 . . . . . 2 G H2'' . 27829 1 10 . 1 . 1 2 2 DG H3' H 1 5.006 0.01 . 1 . . . . . 2 G H3' . 27829 1 11 . 1 . 1 2 2 DG H8 H 1 7.920 0.01 . 1 . . . . . 2 G H8 . 27829 1 12 . 1 . 1 3 3 DA H1' H 1 6.198 0.01 . 1 . . . . . 3 A H1' . 27829 1 13 . 1 . 1 3 3 DA H2 H 1 7.758 0.01 . 1 . . . . . 3 A H2 . 27829 1 14 . 1 . 1 3 3 DA H2' H 1 2.523 0.01 . 1 . . . . . 3 A H2' . 27829 1 15 . 1 . 1 3 3 DA H2'' H 1 2.849 0.01 . 1 . . . . . 3 A H2'' . 27829 1 16 . 1 . 1 3 3 DA H3' H 1 4.972 0.01 . 1 . . . . . 3 A H3' . 27829 1 17 . 1 . 1 3 3 DA H8 H 1 8.121 0.01 . 1 . . . . . 3 A H8 . 27829 1 18 . 1 . 1 4 4 DT H1' H 1 6.023 0.01 . 1 . . . . . 4 T H1' . 27829 1 19 . 1 . 1 4 4 DT H2' H 1 2.502 0.01 . 1 . . . . . 4 T H2' . 27829 1 20 . 1 . 1 4 4 DT H2'' H 1 2.570 0.01 . 1 . . . . . 4 T H2'' . 27829 1 21 . 1 . 1 4 4 DT H3' H 1 4.995 0.01 . 1 . . . . . 4 T H3' . 27829 1 22 . 1 . 1 4 4 DT H6 H 1 7.195 0.01 . 1 . . . . . 4 T H6 . 27829 1 23 . 1 . 1 4 4 DT H71 H 1 1.239 0.01 . 1 . . . . . 4 T CH3 . 27829 1 24 . 1 . 1 4 4 DT H72 H 1 1.239 0.01 . 1 . . . . . 4 T CH3 . 27829 1 25 . 1 . 1 4 4 DT H73 H 1 1.239 0.01 . 1 . . . . . 4 T CH3 . 27829 1 26 . 1 . 1 5 5 DA H1' H 1 6.250 0.01 . 1 . . . . . 5 A H1' . 27829 1 27 . 1 . 1 5 5 DA H2 H 1 7.116 0.01 . 1 . . . . . 5 A H2 . 27829 1 28 . 1 . 1 5 5 DA H2' H 1 2.796 0.01 . 1 . . . . . 5 A H2' . 27829 1 29 . 1 . 1 5 5 DA H2'' H 1 2.952 0.01 . 1 . . . . . 5 A H2'' . 27829 1 30 . 1 . 1 5 5 DA H3' H 1 5.003 0.01 . 1 . . . . . 5 A H3' . 27829 1 31 . 1 . 1 5 5 DA H8 H 1 8.417 0.01 . 1 . . . . . 5 A H8 . 27829 1 32 . 1 . 1 6 6 DT H1' H 1 5.908 0.01 . 1 . . . . . 6 T H1' . 27829 1 33 . 1 . 1 6 6 DT H2' H 1 2.082 0.01 . 1 . . . . . 6 T H2' . 27829 1 34 . 1 . 1 6 6 DT H2'' H 1 2.407 0.01 . 1 . . . . . 6 T H2'' . 27829 1 35 . 1 . 1 6 6 DT H3' H 1 4.857 0.01 . 1 . . . . . 6 T H3' . 27829 1 36 . 1 . 1 6 6 DT H6 H 1 7.248 0.01 . 1 . . . . . 6 T H6 . 27829 1 37 . 1 . 1 6 6 DT H71 H 1 1.197 0.01 . 1 . . . . . 6 T CH3 . 27829 1 38 . 1 . 1 6 6 DT H72 H 1 1.197 0.01 . 1 . . . . . 6 T CH3 . 27829 1 39 . 1 . 1 6 6 DT H73 H 1 1.197 0.01 . 1 . . . . . 6 T CH3 . 27829 1 40 . 1 . 1 7 7 DC H1' H 1 5.697 0.01 . 1 . . . . . 7 C H1' . 27829 1 41 . 1 . 1 7 7 DC H2' H 1 1.972 0.01 . 1 . . . . . 7 C H2' . 27829 1 42 . 1 . 1 7 7 DC H2'' H 1 2.377 0.01 . 1 . . . . . 7 C H2'' . 27829 1 43 . 1 . 1 7 7 DC H3' H 1 4.840 0.01 . 1 . . . . . 7 C H3' . 27829 1 44 . 1 . 1 7 7 DC H5 H 1 5.622 0.01 . 1 . . . . . 7 C H5 . 27829 1 45 . 1 . 1 7 7 DC H6 H 1 7.485 0.01 . 1 . . . . . 7 C H6 . 27829 1 46 . 1 . 1 8 8 DG H1' H 1 6.153 0.01 . 1 . . . . . 8 G H1' . 27829 1 47 . 1 . 1 8 8 DG H2' H 1 2.629 0.01 . 1 . . . . . 8 G H2' . 27829 1 48 . 1 . 1 8 8 DG H2'' H 1 2.383 0.01 . 1 . . . . . 8 G H2'' . 27829 1 49 . 1 . 1 8 8 DG H3' H 1 4.699 0.01 . 1 . . . . . 8 G H3' . 27829 1 50 . 1 . 1 8 8 DG H8 H 1 7.969 0.01 . 1 . . . . . 8 G H8 . 27829 1 51 . 2 . 1 1 1 DC H1' H 1 5.672 0.01 . 1 . . . . . 1 C H1' . 27829 1 52 . 2 . 1 1 1 DC H2' H 1 1.933 0.01 . 1 . . . . . 1 C H2' . 27829 1 53 . 2 . 1 1 1 DC H2'' H 1 2.392 0.01 . 1 . . . . . 1 C H2'' . 27829 1 54 . 2 . 1 1 1 DC H3' H 1 4.701 0.01 . 1 . . . . . 1 C H3' . 27829 1 55 . 2 . 1 1 1 DC H5 H 1 5.848 0.01 . 1 . . . . . 1 C H5 . 27829 1 56 . 2 . 1 1 1 DC H6 H 1 7.616 0.01 . 1 . . . . . 1 C H6 . 27829 1 57 . 2 . 1 2 2 DG H1' H 1 5.527 0.01 . 1 . . . . . 2 G H1' . 27829 1 58 . 2 . 1 2 2 DG H2' H 1 2.703 0.01 . 1 . . . . . 2 G H2' . 27829 1 59 . 2 . 1 2 2 DG H2'' H 1 2.755 0.01 . 1 . . . . . 2 G H2'' . 27829 1 60 . 2 . 1 2 2 DG H3' H 1 5.004 0.01 . 1 . . . . . 2 G H3' . 27829 1 61 . 2 . 1 2 2 DG H8 H 1 7.929 0.01 . 1 . . . . . 2 G H8 . 27829 1 62 . 2 . 1 3 3 DA H1' H 1 6.218 0.01 . 1 . . . . . 3 A H1' . 27829 1 63 . 2 . 1 3 3 DA H2 H 1 7.757 0.01 . 1 . . . . . 3 A H2 . 27829 1 64 . 2 . 1 3 3 DA H2' H 1 2.596 0.01 . 1 . . . . . 3 A H2' . 27829 1 65 . 2 . 1 3 3 DA H2'' H 1 2.924 0.01 . 1 . . . . . 3 A H2'' . 27829 1 66 . 2 . 1 3 3 DA H3' H 1 5.057 0.01 . 1 . . . . . 3 A H3' . 27829 1 67 . 2 . 1 3 3 DA H8 H 1 8.224 0.01 . 1 . . . . . 3 A H8 . 27829 1 68 . 2 . 1 4 4 DT H1' H 1 5.855 0.01 . 1 . . . . . 4 T H1' . 27829 1 69 . 2 . 1 4 4 DT H2' H 1 2.326 0.01 . 1 . . . . . 4 T H2' . 27829 1 70 . 2 . 1 4 4 DT H2'' H 1 2.397 0.01 . 1 . . . . . 4 T H2'' . 27829 1 71 . 2 . 1 4 4 DT H3' H 1 5.009 0.01 . 1 . . . . . 4 T H3' . 27829 1 72 . 2 . 1 4 4 DT H6 H 1 7.192 0.01 . 1 . . . . . 4 T H6 . 27829 1 73 . 2 . 1 4 4 DT H71 H 1 1.456 0.01 . 1 . . . . . 4 T CH3 . 27829 1 74 . 2 . 1 4 4 DT H72 H 1 1.456 0.01 . 1 . . . . . 4 T CH3 . 27829 1 75 . 2 . 1 4 4 DT H73 H 1 1.456 0.01 . 1 . . . . . 4 T CH3 . 27829 1 76 . 2 . 1 5 5 DA H1' H 1 6.156 0.01 . 1 . . . . . 5 A H1' . 27829 1 77 . 2 . 1 5 5 DA H2 H 1 7.285 0.01 . 1 . . . . . 5 A H2 . 27829 1 78 . 2 . 1 5 5 DA H2' H 1 2.751 0.01 . 1 . . . . . 5 A H2' . 27829 1 79 . 2 . 1 5 5 DA H2'' H 1 2.932 0.01 . 1 . . . . . 5 A H2'' . 27829 1 80 . 2 . 1 5 5 DA H3' H 1 4.969 0.01 . 1 . . . . . 5 A H3' . 27829 1 81 . 2 . 1 5 5 DA H8 H 1 8.454 0.01 . 1 . . . . . 5 A H8 . 27829 1 82 . 2 . 1 6 6 DT H1' H 1 5.893 0.01 . 1 . . . . . 6 T H1' . 27829 1 83 . 2 . 1 6 6 DT H2' H 1 2.098 0.01 . 1 . . . . . 6 T H2' . 27829 1 84 . 2 . 1 6 6 DT H2'' H 1 2.459 0.01 . 1 . . . . . 6 T H2'' . 27829 1 85 . 2 . 1 6 6 DT H3' H 1 4.854 0.01 . 1 . . . . . 6 T H3' . 27829 1 86 . 2 . 1 6 6 DT H6 H 1 7.242 0.01 . 1 . . . . . 6 T H6 . 27829 1 87 . 2 . 1 6 6 DT H71 H 1 1.246 0.01 . 1 . . . . . 6 T CH3 . 27829 1 88 . 2 . 1 6 6 DT H72 H 1 1.246 0.01 . 1 . . . . . 6 T CH3 . 27829 1 89 . 2 . 1 6 6 DT H73 H 1 1.246 0.01 . 1 . . . . . 6 T CH3 . 27829 1 90 . 2 . 1 7 7 DC H1' H 1 5.697 0.01 . 1 . . . . . 7 C H1' . 27829 1 91 . 2 . 1 7 7 DC H2' H 1 1.972 0.01 . 1 . . . . . 7 C H2' . 27829 1 92 . 2 . 1 7 7 DC H2'' H 1 2.377 0.01 . 1 . . . . . 7 C H2'' . 27829 1 93 . 2 . 1 7 7 DC H3' H 1 4.840 0.01 . 1 . . . . . 7 C H3' . 27829 1 94 . 2 . 1 7 7 DC H5 H 1 5.622 0.01 . 1 . . . . . 7 C H5 . 27829 1 95 . 2 . 1 7 7 DC H6 H 1 7.485 0.01 . 1 . . . . . 7 C H6 . 27829 1 96 . 2 . 1 8 8 DG H1' H 1 6.153 0.01 . 1 . . . . . 8 G H1' . 27829 1 97 . 2 . 1 8 8 DG H2' H 1 2.629 0.01 . 1 . . . . . 8 G H2' . 27829 1 98 . 2 . 1 8 8 DG H2'' H 1 2.383 0.01 . 1 . . . . . 8 G H2'' . 27829 1 99 . 2 . 1 8 8 DG H3' H 1 4.699 0.01 . 1 . . . . . 8 G H3' . 27829 1 100 . 2 . 1 8 8 DG H8 H 1 7.969 0.01 . 1 . . . . . 8 G H8 . 27829 1 101 . 3 . 2 1 1 C1305 H3 H 1 6.968 0.01 . 1 . . . . . 1 C1305 H3 . 27829 1 102 . 3 . 2 1 1 C1305 H4 H 1 6.171 0.01 . 1 . . . . . 1 C1305 H4 . 27829 1 103 . 3 . 2 1 1 C1305 H7 H 1 6.396 0.01 . 1 . . . . . 1 C1305 H7 . 27829 1 104 . 3 . 2 1 1 C1305 H9 H 1 7.048 0.01 . 1 . . . . . 1 C1305 H9 . 27829 1 105 . 3 . 2 1 1 C1305 H10 H 1 7.820 0.01 . 1 . . . . . 1 C1305 H10 . 27829 1 106 . 3 . 2 1 1 C1305 H15 H 1 3.472 0.01 . 1 . . . . . 1 C1305 H15 . 27829 1 107 . 3 . 2 1 1 C1305 H16 H 1 2.114 0.01 . 1 . . . . . 1 C1305 H16 . 27829 1 108 . 3 . 2 1 1 C1305 H17 H 1 3.294 0.01 . 1 . . . . . 1 C1305 H17 . 27829 1 109 . 3 . 2 1 1 C1305 H18 H 1 2.987 0.01 . 1 . . . . . 1 C1305 H18 . 27829 1 stop_ save_