################################### # 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 53642 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CTT-GT-pH6p8-H1'/H2'/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' . . . 53642 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 . . 53642 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 12.798 0.001 . 1 . . . . . 1 G H1 . 53642 1 2 . 1 . 1 1 1 DG H1' H 1 5.623 0.000 . 1 . . . . . 1 G H1' . 53642 1 3 . 1 . 1 1 1 DG H2' H 1 2.278 0.000 . 1 . . . . . 1 G H2' . 53642 1 4 . 1 . 1 1 1 DG H2'' H 1 2.430 0.001 . 1 . . . . . 1 G H2'' . 53642 1 5 . 1 . 1 1 1 DG H3' H 1 4.497 0.001 . 1 . . . . . 1 G H3' . 53642 1 6 . 1 . 1 1 1 DG H4' H 1 3.876 0.000 . 1 . . . . . 1 G H4' . 53642 1 7 . 1 . 1 1 1 DG H8 H 1 7.625 0.000 . 1 . . . . . 1 G H8 . 53642 1 8 . 1 . 1 2 2 DC H1' H 1 5.212 0.000 . 1 . . . . . 2 C H1' . 53642 1 9 . 1 . 1 2 2 DC H2' H 1 1.791 0.001 . 1 . . . . . 2 C H2' . 53642 1 10 . 1 . 1 2 2 DC H2'' H 1 2.071 0.001 . 1 . . . . . 2 C H2'' . 53642 1 11 . 1 . 1 2 2 DC H3' H 1 4.528 0.000 . 1 . . . . . 2 C H3' . 53642 1 12 . 1 . 1 2 2 DC H4' H 1 3.835 0.000 . 1 . . . . . 2 C H4' . 53642 1 13 . 1 . 1 2 2 DC H5 H 1 5.081 0.000 . 1 . . . . . 2 C H5 . 53642 1 14 . 1 . 1 2 2 DC H5' H 1 3.715 0.000 . 1 . . . . . 2 C H5' . 53642 1 15 . 1 . 1 2 2 DC H5'' H 1 3.764 0.000 . 1 . . . . . 2 C H5'' . 53642 1 16 . 1 . 1 2 2 DC H6 H 1 7.116 0.001 . 1 . . . . . 2 C H6 . 53642 1 17 . 1 . 1 2 2 DC H41 H 1 8.174 0.001 . 1 . . . . . 2 C H41 . 53642 1 18 . 1 . 1 2 2 DC H42 H 1 6.286 0.001 . 1 . . . . . 2 C H42 . 53642 1 19 . 1 . 1 3 3 DA H1' H 1 5.915 0.001 . 1 . . . . . 3 A H1' . 53642 1 20 . 1 . 1 3 3 DA H2 H 1 7.458 0.001 . 1 . . . . . 3 A H2 . 53642 1 21 . 1 . 1 3 3 DA H2' H 1 2.386 0.000 . 1 . . . . . 3 A H2' . 53642 1 22 . 1 . 1 3 3 DA H2'' H 1 2.537 0.000 . 1 . . . . . 3 A H2'' . 53642 1 23 . 1 . 1 3 3 DA H4' H 1 4.108 0.000 . 1 . . . . . 3 A H4' . 53642 1 24 . 1 . 1 3 3 DA H8 H 1 7.937 0.001 . 1 . . . . . 3 A H8 . 53642 1 25 . 1 . 1 4 4 DC H1' H 1 5.540 0.001 . 1 . . . . . 4 C H1' . 53642 1 26 . 1 . 1 4 4 DC H2' H 1 1.692 0.000 . 1 . . . . . 4 C H2' . 53642 1 27 . 1 . 1 4 4 DC H2'' H 1 2.115 0.000 . 1 . . . . . 4 C H2'' . 53642 1 28 . 1 . 1 4 4 DC H3' H 1 4.413 0.001 . 1 . . . . . 4 C H3' . 53642 1 29 . 1 . 1 4 4 DC H4' H 1 3.918 0.001 . 1 . . . . . 4 C H4' . 53642 1 30 . 1 . 1 4 4 DC H5 H 1 4.832 0.000 . 1 . . . . . 4 C H5 . 53642 1 31 . 1 . 1 4 4 DC H6 H 1 6.909 0.000 . 1 . . . . . 4 C H6 . 53642 1 32 . 1 . 1 4 4 DC H41 H 1 7.695 0.003 . 1 . . . . . 4 C H41 . 53642 1 33 . 1 . 1 4 4 DC H42 H 1 6.399 0.001 . 1 . . . . . 4 C H42 . 53642 1 34 . 1 . 1 5 5 DT H1' H 1 5.447 0.002 . 1 . . . . . 5 T H1' . 53642 1 35 . 1 . 1 5 5 DT H2' H 1 1.600 0.000 . 1 . . . . . 5 T H2' . 53642 1 36 . 1 . 1 5 5 DT H2'' H 1 1.968 0.000 . 1 . . . . . 5 T H2'' . 53642 1 37 . 1 . 1 5 5 DT H3 H 1 11.443 0.001 . 1 . . . . . 5 T H3 . 53642 1 38 . 1 . 1 5 5 DT H3' H 1 4.435 0.001 . 1 . . . . . 5 T H3' . 53642 1 39 . 1 . 1 5 5 DT H4' H 1 3.632 0.000 . 1 . . . . . 5 T H4' . 53642 1 40 . 1 . 1 5 5 DT H6 H 1 7.012 0.000 . 1 . . . . . 5 T H6 . 53642 1 41 . 1 . 1 5 5 DT H71 H 1 1.364 0.002 . 2 . . . . . 5 T H71 . 53642 1 42 . 1 . 1 5 5 DT H72 H 1 1.364 0.002 . 2 . . . . . 5 T H72 . 53642 1 43 . 1 . 1 5 5 DT H73 H 1 1.364 0.002 . 2 . . . . . 5 T H73 . 53642 1 44 . 1 . 1 6 6 DT H1' H 1 5.372 0.001 . 1 . . . . . 6 T H1' . 53642 1 45 . 1 . 1 6 6 DT H2' H 1 1.960 0.000 . 1 . . . . . 6 T H2' . 53642 1 46 . 1 . 1 6 6 DT H2'' H 1 2.151 0.000 . 1 . . . . . 6 T H2'' . 53642 1 47 . 1 . 1 6 6 DT H3 H 1 13.950 0.001 . 1 . . . . . 6 T H3 . 53642 1 48 . 1 . 1 6 6 DT H3' H 1 4.536 0.001 . 1 . . . . . 6 T H3' . 53642 1 49 . 1 . 1 6 6 DT H4' H 1 3.857 0.000 . 1 . . . . . 6 T H4' . 53642 1 50 . 1 . 1 6 6 DT H6 H 1 7.102 0.000 . 1 . . . . . 6 T H6 . 53642 1 51 . 1 . 1 6 6 DT H71 H 1 1.207 0.001 . 2 . . . . . 6 T H71 . 53642 1 52 . 1 . 1 6 6 DT H72 H 1 1.207 0.001 . 2 . . . . . 6 T H72 . 53642 1 53 . 1 . 1 6 6 DT H73 H 1 1.207 0.001 . 2 . . . . . 6 T H73 . 53642 1 54 . 1 . 1 7 7 DG H1 H 1 12.298 0.001 . 1 . . . . . 7 G H1 . 53642 1 55 . 1 . 1 7 7 DG H1' H 1 5.503 0.001 . 1 . . . . . 7 G H1' . 53642 1 56 . 1 . 1 7 7 DG H2' H 1 2.037 0.001 . 1 . . . . . 7 G H2' . 53642 1 57 . 1 . 1 7 7 DG H2'' H 1 2.227 0.001 . 1 . . . . . 7 G H2'' . 53642 1 58 . 1 . 1 7 7 DG H3' H 1 4.577 0.002 . 1 . . . . . 7 G H3' . 53642 1 59 . 1 . 1 7 7 DG H4' H 1 3.953 0.000 . 1 . . . . . 7 G H4' . 53642 1 60 . 1 . 1 7 7 DG H8 H 1 7.408 0.001 . 1 . . . . . 7 G H8 . 53642 1 61 . 1 . 1 8 8 DC H1' H 1 5.505 0.001 . 1 . . . . . 8 C H1' . 53642 1 62 . 1 . 1 8 8 DC H2' H 1 1.399 0.001 . 1 . . . . . 8 C H2' . 53642 1 63 . 1 . 1 8 8 DC H2'' H 1 1.893 0.000 . 1 . . . . . 8 C H2'' . 53642 1 64 . 1 . 1 8 8 DC H3' H 1 4.439 0.000 . 1 . . . . . 8 C H3' . 53642 1 65 . 1 . 1 8 8 DC H4' H 1 3.820 0.000 . 1 . . . . . 8 C H4' . 53642 1 66 . 1 . 1 8 8 DC H5 H 1 4.609 0.001 . 1 . . . . . 8 C H5 . 53642 1 67 . 1 . 1 8 8 DC H6 H 1 6.643 0.001 . 1 . . . . . 8 C H6 . 53642 1 68 . 1 . 1 8 8 DC H41 H 1 8.024 0.001 . 1 . . . . . 8 C H41 . 53642 1 69 . 1 . 1 8 8 DC H42 H 1 6.413 0.001 . 1 . . . . . 8 C H42 . 53642 1 70 . 1 . 1 9 9 DG H8 H 1 7.735 0.001 . 1 . . . . . 9 G H8 . 53642 1 71 . 1 . 1 11 11 DA H1' H 1 5.972 0.000 . 1 . . . . . 11 A H1' . 53642 1 72 . 1 . 1 11 11 DA H2'' H 1 2.497 0.001 . 1 . . . . . 11 A H2'' . 53642 1 73 . 1 . 1 11 11 DA H3' H 1 4.463 0.003 . 1 . . . . . 11 A H3' . 53642 1 74 . 1 . 1 11 11 DA H8 H 1 7.708 0.001 . 1 . . . . . 11 A H8 . 53642 1 75 . 1 . 1 12 12 DG H1 H 1 12.618 0.001 . 1 . . . . . 12 G H1 . 53642 1 76 . 1 . 1 12 12 DG H1' H 1 5.008 0.002 . 1 . . . . . 12 G H1' . 53642 1 77 . 1 . 1 12 12 DG H2' H 1 2.074 0.000 . 1 . . . . . 12 G H2' . 53642 1 78 . 1 . 1 12 12 DG H2'' H 1 2.259 0.000 . 1 . . . . . 12 G H2'' . 53642 1 79 . 1 . 1 12 12 DG H3' H 1 4.542 0.001 . 1 . . . . . 12 G H3' . 53642 1 80 . 1 . 1 12 12 DG H4' H 1 4.021 0.000 . 1 . . . . . 12 G H4' . 53642 1 81 . 1 . 1 12 12 DG H8 H 1 7.680 0.000 . 1 . . . . . 12 G H8 . 53642 1 82 . 1 . 1 13 13 DC H1' H 1 5.300 0.001 . 1 . . . . . 13 C H1' . 53642 1 83 . 1 . 1 13 13 DC H2' H 1 1.779 0.001 . 1 . . . . . 13 C H2' . 53642 1 84 . 1 . 1 13 13 DC H2'' H 1 2.128 0.000 . 1 . . . . . 13 C H2'' . 53642 1 85 . 1 . 1 13 13 DC H3' H 1 4.559 0.000 . 1 . . . . . 13 C H3' . 53642 1 86 . 1 . 1 13 13 DC H4' H 1 3.908 0.000 . 1 . . . . . 13 C H4' . 53642 1 87 . 1 . 1 13 13 DC H5 H 1 5.021 0.000 . 1 . . . . . 13 C H5 . 53642 1 88 . 1 . 1 13 13 DC H6 H 1 7.072 0.000 . 1 . . . . . 13 C H6 . 53642 1 89 . 1 . 1 13 13 DC H41 H 1 7.925 0.001 . 1 . . . . . 13 C H41 . 53642 1 90 . 1 . 1 13 13 DC H42 H 1 6.093 0.001 . 1 . . . . . 13 C H42 . 53642 1 91 . 1 . 1 14 14 DA H1' H 1 5.758 0.000 . 1 . . . . . 14 A H1' . 53642 1 92 . 1 . 1 14 14 DA H2 H 1 6.985 0.000 . 1 . . . . . 14 A H2 . 53642 1 93 . 1 . 1 14 14 DA H2' H 1 2.421 0.000 . 1 . . . . . 14 A H2' . 53642 1 94 . 1 . 1 14 14 DA H2'' H 1 2.573 0.000 . 1 . . . . . 14 A H2'' . 53642 1 95 . 1 . 1 14 14 DA H4' H 1 4.045 0.001 . 1 . . . . . 14 A H4' . 53642 1 96 . 1 . 1 14 14 DA H8 H 1 7.879 0.001 . 1 . . . . . 14 A H8 . 53642 1 97 . 1 . 1 15 15 DG H1 H 1 10.308 0.001 . 1 . . . . . 15 G H1 . 53642 1 98 . 1 . 1 15 15 DG H1' H 1 5.340 0.001 . 1 . . . . . 15 G H1' . 53642 1 99 . 1 . 1 15 15 DG H2' H 1 2.162 0.000 . 1 . . . . . 15 G H2' . 53642 1 100 . 1 . 1 15 15 DG H2'' H 1 2.279 0.000 . 1 . . . . . 15 G H2'' . 53642 1 101 . 1 . 1 15 15 DG H3' H 1 4.577 0.001 . 1 . . . . . 15 G H3' . 53642 1 102 . 1 . 1 15 15 DG H4' H 1 4.023 0.001 . 1 . . . . . 15 G H4' . 53642 1 103 . 1 . 1 15 15 DG H8 H 1 7.182 0.000 . 1 . . . . . 15 G H8 . 53642 1 104 . 1 . 1 15 15 DG H21 H 1 5.255 0.001 . 1 . . . . . 15 G H21 . 53642 1 105 . 1 . 1 15 15 DG H22 H 1 5.255 0.001 . 1 . . . . . 15 G H22 . 53642 1 106 . 1 . 1 16 16 DG H1 H 1 12.473 0.001 . 1 . . . . . 16 G H1 . 53642 1 107 . 1 . 1 16 16 DG H1' H 1 5.559 0.000 . 1 . . . . . 16 G H1' . 53642 1 108 . 1 . 1 16 16 DG H2' H 1 2.075 0.001 . 1 . . . . . 16 G H2' . 53642 1 109 . 1 . 1 16 16 DG H2'' H 1 2.375 0.001 . 1 . . . . . 16 G H2'' . 53642 1 110 . 1 . 1 16 16 DG H3' H 1 4.518 0.000 . 1 . . . . . 16 G H3' . 53642 1 111 . 1 . 1 16 16 DG H4' H 1 4.018 0.002 . 1 . . . . . 16 G H4' . 53642 1 112 . 1 . 1 16 16 DG H8 H 1 7.147 0.000 . 1 . . . . . 16 G H8 . 53642 1 113 . 1 . 1 17 17 DT H1' H 1 5.491 0.000 . 1 . . . . . 17 T H1' . 53642 1 114 . 1 . 1 17 17 DT H2' H 1 1.684 0.000 . 1 . . . . . 17 T H2' . 53642 1 115 . 1 . 1 17 17 DT H2'' H 1 2.075 0.001 . 1 . . . . . 17 T H2'' . 53642 1 116 . 1 . 1 17 17 DT H3 H 1 13.498 0.001 . 1 . . . . . 17 T H3 . 53642 1 117 . 1 . 1 17 17 DT H3' H 1 4.521 0.000 . 1 . . . . . 17 T H3' . 53642 1 118 . 1 . 1 17 17 DT H4' H 1 3.820 0.001 . 1 . . . . . 17 T H4' . 53642 1 119 . 1 . 1 17 17 DT H6 H 1 6.809 0.001 . 1 . . . . . 17 T H6 . 53642 1 120 . 1 . 1 17 17 DT H71 H 1 0.949 0.001 . 2 . . . . . 17 T H71 . 53642 1 121 . 1 . 1 17 17 DT H72 H 1 0.949 0.001 . 2 . . . . . 17 T H72 . 53642 1 122 . 1 . 1 17 17 DT H73 H 1 0.949 0.001 . 2 . . . . . 17 T H73 . 53642 1 123 . 1 . 1 18 18 DG H1 H 1 12.602 0.001 . 1 . . . . . 18 G H1 . 53642 1 124 . 1 . 1 18 18 DG H1' H 1 5.558 0.002 . 1 . . . . . 18 G H1' . 53642 1 125 . 1 . 1 18 18 DG H2' H 1 2.267 0.001 . 1 . . . . . 18 G H2' . 53642 1 126 . 1 . 1 18 18 DG H2'' H 1 2.361 0.001 . 1 . . . . . 18 G H2'' . 53642 1 127 . 1 . 1 18 18 DG H3' H 1 4.623 0.000 . 1 . . . . . 18 G H3' . 53642 1 128 . 1 . 1 18 18 DG H4' H 1 4.014 0.000 . 1 . . . . . 18 G H4' . 53642 1 129 . 1 . 1 18 18 DG H8 H 1 7.563 0.000 . 1 . . . . . 18 G H8 . 53642 1 130 . 1 . 1 19 19 DC H1' H 1 5.852 0.000 . 1 . . . . . 19 C H1' . 53642 1 131 . 1 . 1 19 19 DC H2' H 1 1.822 0.001 . 1 . . . . . 19 C H2' . 53642 1 132 . 1 . 1 19 19 DC H4' H 1 3.715 0.000 . 1 . . . . . 19 C H4' . 53642 1 133 . 1 . 1 19 19 DC H5 H 1 5.112 0.001 . 1 . . . . . 19 C H5 . 53642 1 134 . 1 . 1 19 19 DC H5' H 1 3.905 0.000 . 1 . . . . . 19 C H5' . 53642 1 135 . 1 . 1 19 19 DC H5'' H 1 4.150 0.000 . 1 . . . . . 19 C H5'' . 53642 1 136 . 1 . 1 19 19 DC H6 H 1 7.135 0.000 . 1 . . . . . 19 C H6 . 53642 1 137 . 1 . 1 19 19 DC H41 H 1 7.921 0.000 . 1 . . . . . 19 C H41 . 53642 1 138 . 1 . 1 19 19 DC H42 H 1 6.435 0.001 . 1 . . . . . 19 C H42 . 53642 1 stop_ save_