################################### # 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 53626 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TTT-GT-pH6p8-H1'H6/H8 _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' . . . 53626 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 2 $software_2 . . 53626 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 DG H1 H 1 12.799 0.001 . 1 . . . . . 1 G H1 . 53626 1 2 . 1 . 1 1 1 DG H1' H 1 5.612 0.000 . 1 . . . . . 1 G H1' . 53626 1 3 . 1 . 1 1 1 DG H2' H 1 2.268 0.001 . 1 . . . . . 1 G H2' . 53626 1 4 . 1 . 1 1 1 DG H2'' H 1 2.419 0.000 . 1 . . . . . 1 G H2'' . 53626 1 5 . 1 . 1 1 1 DG H8 H 1 7.629 0.001 . 1 . . . . . 1 G H8 . 53626 1 6 . 1 . 1 2 2 DC H1' H 1 5.085 0.001 . 1 . . . . . 2 C H1' . 53626 1 7 . 1 . 1 2 2 DC H2' H 1 1.733 0.000 . 1 . . . . . 2 C H2' . 53626 1 8 . 1 . 1 2 2 DC H2'' H 1 2.006 0.001 . 1 . . . . . 2 C H2'' . 53626 1 9 . 1 . 1 2 2 DC H5 H 1 5.087 0.001 . 1 . . . . . 2 C H5 . 53626 1 10 . 1 . 1 2 2 DC H6 H 1 7.101 0.001 . 1 . . . . . 2 C H6 . 53626 1 11 . 1 . 1 2 2 DC H41 H 1 8.199 0.002 . 1 . . . . . 2 C H41 . 53626 1 12 . 1 . 1 2 2 DC H42 H 1 6.224 0.001 . 1 . . . . . 2 C H42 . 53626 1 13 . 1 . 1 3 3 DA H1' H 1 5.652 0.000 . 1 . . . . . 3 A H1' . 53626 1 14 . 1 . 1 3 3 DA H2 H 1 7.084 0.001 . 1 . . . . . 3 A H2 . 53626 1 15 . 1 . 1 3 3 DA H2' H 1 2.400 0.000 . 1 . . . . . 3 A H2' . 53626 1 16 . 1 . 1 3 3 DA H2'' H 1 2.536 0.001 . 1 . . . . . 3 A H2'' . 53626 1 17 . 1 . 1 3 3 DA H8 H 1 7.863 0.000 . 1 . . . . . 3 A H8 . 53626 1 18 . 1 . 1 3 3 DA H61 H 1 5.955 0.000 . 1 . . . . . 3 A H61 . 53626 1 19 . 1 . 1 3 3 DA H62 H 1 7.056 0.000 . 1 . . . . . 3 A H62 . 53626 1 20 . 1 . 1 4 4 DA H1' H 1 5.771 0.001 . 1 . . . . . 4 A H1' . 53626 1 21 . 1 . 1 4 4 DA H2 H 1 7.315 0.001 . 1 . . . . . 4 A H2 . 53626 1 22 . 1 . 1 4 4 DA H2' H 1 2.210 0.000 . 1 . . . . . 4 A H2' . 53626 1 23 . 1 . 1 4 4 DA H2'' H 1 2.407 0.001 . 1 . . . . . 4 A H2'' . 53626 1 24 . 1 . 1 4 4 DA H8 H 1 7.742 0.000 . 1 . . . . . 4 A H8 . 53626 1 25 . 1 . 1 4 4 DA H61 H 1 6.027 0.000 . 1 . . . . . 4 A H61 . 53626 1 26 . 1 . 1 4 4 DA H62 H 1 7.373 0.009 . 1 . . . . . 4 A H62 . 53626 1 27 . 1 . 1 5 5 DT H2' H 1 1.602 0.001 . 1 . . . . . 5 T H2' . 53626 1 28 . 1 . 1 5 5 DT H2'' H 1 1.680 0.001 . 1 . . . . . 5 T H2'' . 53626 1 29 . 1 . 1 5 5 DT H3 H 1 11.145 0.001 . 1 . . . . . 5 T H3 . 53626 1 30 . 1 . 1 5 5 DT H6 H 1 6.706 0.001 . 1 . . . . . 5 T H6 . 53626 1 31 . 1 . 1 5 5 DT H71 H 1 1.407 0.001 . 2 . . . . . 5 T H71 . 53626 1 32 . 1 . 1 5 5 DT H72 H 1 1.407 0.001 . 2 . . . . . 5 T H72 . 53626 1 33 . 1 . 1 5 5 DT H73 H 1 1.407 0.001 . 2 . . . . . 5 T H73 . 53626 1 34 . 1 . 1 6 6 DA H1' H 1 5.726 0.001 . 1 . . . . . 6 A H1' . 53626 1 35 . 1 . 1 6 6 DA H2 H 1 6.933 0.001 . 1 . . . . . 6 A H2 . 53626 1 36 . 1 . 1 6 6 DA H2' H 1 2.401 0.000 . 1 . . . . . 6 A H2' . 53626 1 37 . 1 . 1 6 6 DA H2'' H 1 2.541 0.001 . 1 . . . . . 6 A H2'' . 53626 1 38 . 1 . 1 6 6 DA H8 H 1 7.831 0.001 . 1 . . . . . 6 A H8 . 53626 1 39 . 1 . 1 6 6 DA H61 H 1 5.887 0.003 . 1 . . . . . 6 A H61 . 53626 1 40 . 1 . 1 6 6 DA H62 H 1 7.449 0.000 . 1 . . . . . 6 A H62 . 53626 1 41 . 1 . 1 7 7 DG H1 H 1 12.458 0.001 . 1 . . . . . 7 G H1 . 53626 1 42 . 1 . 1 7 7 DG H1' H 1 5.397 0.000 . 1 . . . . . 7 G H1' . 53626 1 43 . 1 . 1 7 7 DG H2' H 1 1.831 0.002 . 1 . . . . . 7 G H2' . 53626 1 44 . 1 . 1 7 7 DG H2'' H 1 2.141 0.001 . 1 . . . . . 7 G H2'' . 53626 1 45 . 1 . 1 7 7 DG H8 H 1 7.096 0.000 . 1 . . . . . 7 G H8 . 53626 1 46 . 1 . 1 8 8 DC H1' H 1 5.475 0.001 . 1 . . . . . 8 C H1' . 53626 1 47 . 1 . 1 8 8 DC H2' H 1 1.320 0.000 . 1 . . . . . 8 C H2' . 53626 1 48 . 1 . 1 8 8 DC H2'' H 1 1.854 0.000 . 1 . . . . . 8 C H2'' . 53626 1 49 . 1 . 1 8 8 DC H5 H 1 4.473 0.000 . 1 . . . . . 8 C H5 . 53626 1 50 . 1 . 1 8 8 DC H6 H 1 6.546 0.001 . 1 . . . . . 8 C H6 . 53626 1 51 . 1 . 1 8 8 DC H41 H 1 7.942 0.001 . 1 . . . . . 8 C H41 . 53626 1 52 . 1 . 1 8 8 DC H42 H 1 6.282 0.001 . 1 . . . . . 8 C H42 . 53626 1 53 . 1 . 1 9 9 DG H8 H 1 7.719 0.001 . 1 . . . . . 9 G H8 . 53626 1 54 . 1 . 1 12 12 DG H1 H 1 12.558 0.001 . 1 . . . . . 12 G H1 . 53626 1 55 . 1 . 1 12 12 DG H1' H 1 5.082 0.001 . 1 . . . . . 12 G H1' . 53626 1 56 . 1 . 1 12 12 DG H2' H 1 2.112 0.002 . 1 . . . . . 12 G H2' . 53626 1 57 . 1 . 1 12 12 DG H2'' H 1 2.326 0.000 . 1 . . . . . 12 G H2'' . 53626 1 58 . 1 . 1 12 12 DG H8 H 1 7.718 0.001 . 1 . . . . . 12 G H8 . 53626 1 59 . 1 . 1 13 13 DC H1' H 1 5.748 0.000 . 1 . . . . . 13 C H1' . 53626 1 60 . 1 . 1 13 13 DC H2' H 1 1.866 0.000 . 1 . . . . . 13 C H2' . 53626 1 61 . 1 . 1 13 13 DC H2'' H 1 2.230 0.001 . 1 . . . . . 13 C H2'' . 53626 1 62 . 1 . 1 13 13 DC H5 H 1 4.985 0.001 . 1 . . . . . 13 C H5 . 53626 1 63 . 1 . 1 13 13 DC H6 H 1 7.187 0.001 . 1 . . . . . 13 C H6 . 53626 1 64 . 1 . 1 13 13 DC H41 H 1 7.799 0.000 . 1 . . . . . 13 C H41 . 53626 1 65 . 1 . 1 13 13 DC H42 H 1 6.218 0.001 . 1 . . . . . 13 C H42 . 53626 1 66 . 1 . 1 14 14 DT H1' H 1 5.655 0.001 . 1 . . . . . 14 T H1' . 53626 1 67 . 1 . 1 14 14 DT H2' H 1 2.048 0.001 . 1 . . . . . 14 T H2' . 53626 1 68 . 1 . 1 14 14 DT H2'' H 1 2.331 0.000 . 1 . . . . . 14 T H2'' . 53626 1 69 . 1 . 1 14 14 DT H3 H 1 13.530 0.001 . 1 . . . . . 14 T H3 . 53626 1 70 . 1 . 1 14 14 DT H6 H 1 7.118 0.001 . 1 . . . . . 14 T H6 . 53626 1 71 . 1 . 1 14 14 DT H71 H 1 1.317 0.001 . 2 . . . . . 14 T H71 . 53626 1 72 . 1 . 1 14 14 DT H72 H 1 1.317 0.001 . 2 . . . . . 14 T H72 . 53626 1 73 . 1 . 1 14 14 DT H73 H 1 1.317 0.001 . 2 . . . . . 14 T H73 . 53626 1 74 . 1 . 1 15 15 DG H1 H 1 9.486 0.001 . 1 . . . . . 15 G H1 . 53626 1 75 . 1 . 1 15 15 DG H1' H 1 5.592 0.001 . 1 . . . . . 15 G H1' . 53626 1 76 . 1 . 1 15 15 DG H2' H 1 2.126 0.001 . 1 . . . . . 15 G H2' . 53626 1 77 . 1 . 1 15 15 DG H2'' H 1 2.399 0.001 . 1 . . . . . 15 G H2'' . 53626 1 78 . 1 . 1 15 15 DG H8 H 1 7.453 0.001 . 1 . . . . . 15 G H8 . 53626 1 79 . 1 . 1 15 15 DG H21 H 1 4.917 0.001 . 1 . . . . . 15 G H21 . 53626 1 80 . 1 . 1 15 15 DG H22 H 1 4.917 0.001 . 1 . . . . . 15 G H22 . 53626 1 81 . 1 . 1 16 16 DT H1' H 1 5.585 0.001 . 1 . . . . . 16 T H1' . 53626 1 82 . 1 . 1 16 16 DT H2' H 1 1.666 0.002 . 1 . . . . . 16 T H2' . 53626 1 83 . 1 . 1 16 16 DT H2'' H 1 2.149 0.000 . 1 . . . . . 16 T H2'' . 53626 1 84 . 1 . 1 16 16 DT H3 H 1 13.687 0.001 . 1 . . . . . 16 T H3 . 53626 1 85 . 1 . 1 16 16 DT H6 H 1 6.901 0.002 . 1 . . . . . 16 T H6 . 53626 1 86 . 1 . 1 16 16 DT H71 H 1 0.955 0.000 . 2 . . . . . 16 T H71 . 53626 1 87 . 1 . 1 16 16 DT H72 H 1 0.955 0.000 . 2 . . . . . 16 T H72 . 53626 1 88 . 1 . 1 16 16 DT H73 H 1 0.955 0.000 . 2 . . . . . 16 T H73 . 53626 1 89 . 1 . 1 17 17 DT H1' H 1 5.457 0.001 . 1 . . . . . 17 T H1' . 53626 1 90 . 1 . 1 17 17 DT H2' H 1 1.784 0.001 . 1 . . . . . 17 T H2' . 53626 1 91 . 1 . 1 17 17 DT H2'' H 1 2.097 0.001 . 1 . . . . . 17 T H2'' . 53626 1 92 . 1 . 1 17 17 DT H3 H 1 13.711 0.001 . 1 . . . . . 17 T H3 . 53626 1 93 . 1 . 1 17 17 DT H6 H 1 7.032 0.001 . 1 . . . . . 17 T H6 . 53626 1 94 . 1 . 1 17 17 DT H71 H 1 1.284 0.001 . 2 . . . . . 17 T H71 . 53626 1 95 . 1 . 1 17 17 DT H72 H 1 1.284 0.001 . 2 . . . . . 17 T H72 . 53626 1 96 . 1 . 1 17 17 DT H73 H 1 1.284 0.001 . 2 . . . . . 17 T H73 . 53626 1 97 . 1 . 1 18 18 DG H1 H 1 12.580 0.000 . 1 . . . . . 18 G H1 . 53626 1 98 . 1 . 1 18 18 DG H1' H 1 5.581 0.001 . 1 . . . . . 18 G H1' . 53626 1 99 . 1 . 1 18 18 DG H2' H 1 2.306 0.000 . 1 . . . . . 18 G H2' . 53626 1 100 . 1 . 1 18 18 DG H2'' H 1 2.384 0.000 . 1 . . . . . 18 G H2'' . 53626 1 101 . 1 . 1 18 18 DG H8 H 1 7.608 0.001 . 1 . . . . . 18 G H8 . 53626 1 102 . 1 . 1 19 19 DC H1' H 1 5.856 0.000 . 1 . . . . . 19 C H1' . 53626 1 103 . 1 . 1 19 19 DC H2' H 1 1.829 0.000 . 1 . . . . . 19 C H2' . 53626 1 104 . 1 . 1 19 19 DC H5 H 1 5.131 0.000 . 1 . . . . . 19 C H5 . 53626 1 105 . 1 . 1 19 19 DC H6 H 1 7.145 0.000 . 1 . . . . . 19 C H6 . 53626 1 106 . 1 . 1 19 19 DC H41 H 1 7.943 0.001 . 1 . . . . . 19 C H41 . 53626 1 107 . 1 . 1 19 19 DC H42 H 1 6.446 0.001 . 1 . . . . . 19 C H42 . 53626 1 stop_ save_