################################### # 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 30484 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _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 SPARKY _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 DQF-COSY' . . . 30484 1 2 '2D 1H-1H TOCSY' . . . 30484 1 3 '2D 1H-13C HSQC' . . . 30484 1 4 '2D 1H-1H NOESY' . . . 30484 1 5 '2D 1H-1H NOESY' . . . 30484 1 6 '2D ECOSY' . . . 30484 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 DG H1' H 1 5.673 0.001 . 1 . . . . A 1 DG H1' . 30484 1 2 . 1 1 1 1 DG H2' H 1 2.475 0.001 . . . . . . A 1 DG H2' . 30484 1 3 . 1 1 1 1 DG H2'' H 1 2.632 0.002 . . . . . . A 1 DG H2'' . 30484 1 4 . 1 1 1 1 DG H3' H 1 4.812 0.000 . 1 . . . . A 1 DG H3' . 30484 1 5 . 1 1 1 1 DG H4' H 1 4.314 0.001 . 1 . . . . A 1 DG H4' . 30484 1 6 . 1 1 1 1 DG H5'' H 1 3.669 0.001 . . . . . . A 1 DG H5'' . 30484 1 7 . 1 1 1 1 DG H8 H 1 7.856 0.000 . 1 . . . . A 1 DG H8 . 30484 1 8 . 1 1 2 2 DG H1' H 1 5.668 0.002 . 1 . . . . A 2 DG H1' . 30484 1 9 . 1 1 2 2 DG H2' H 1 2.698 0.001 . . . . . . A 2 DG H2' . 30484 1 10 . 1 1 2 2 DG H2'' H 1 2.784 0.000 . . . . . . A 2 DG H2'' . 30484 1 11 . 1 1 2 2 DG H3' H 1 5.001 0.002 . 1 . . . . A 2 DG H3' . 30484 1 12 . 1 1 2 2 DG H4' H 1 4.377 0.002 . 1 . . . . A 2 DG H4' . 30484 1 13 . 1 1 2 2 DG H5' H 1 4.138 0.000 . . . . . . A 2 DG H5' . 30484 1 14 . 1 1 2 2 DG H5'' H 1 3.991 0.000 . . . . . . A 2 DG H5'' . 30484 1 15 . 1 1 2 2 DG H8 H 1 7.824 0.002 . 1 . . . . A 2 DG H8 . 30484 1 16 . 1 1 3 3 DG H1' H 1 5.792 0.001 . 1 . . . . A 3 DG H1' . 30484 1 17 . 1 1 3 3 DG H2' H 1 2.640 0.000 . . . . . . A 3 DG H2' . 30484 1 18 . 1 1 3 3 DG H2'' H 1 2.785 0.003 . . . . . . A 3 DG H2'' . 30484 1 19 . 1 1 3 3 DG H3' H 1 5.020 0.001 . 1 . . . . A 3 DG H3' . 30484 1 20 . 1 1 3 3 DG H4' H 1 4.420 0.001 . 1 . . . . A 3 DG H4' . 30484 1 21 . 1 1 3 3 DG H5' H 1 4.204 0.002 . . . . . . A 3 DG H5' . 30484 1 22 . 1 1 3 3 DG H8 H 1 7.730 0.002 . 1 . . . . A 3 DG H8 . 30484 1 23 . 1 1 4 4 DG H1' H 1 5.918 0.002 . 1 . . . . A 4 DG H1' . 30484 1 24 . 1 1 4 4 DG H2' H 1 2.554 0.002 . . . . . . A 4 DG H2' . 30484 1 25 . 1 1 4 4 DG H2'' H 1 2.741 0.002 . . . . . . A 4 DG H2'' . 30484 1 26 . 1 1 4 4 DG H3' H 1 4.995 0.002 . 1 . . . . A 4 DG H3' . 30484 1 27 . 1 1 4 4 DG H4' H 1 4.423 0.001 . 1 . . . . A 4 DG H4' . 30484 1 28 . 1 1 4 4 DG H5' H 1 4.218 0.000 . . . . . . A 4 DG H5' . 30484 1 29 . 1 1 4 4 DG H8 H 1 7.725 0.002 . 1 . . . . A 4 DG H8 . 30484 1 30 . 1 1 5 5 DC H1' H 1 5.702 0.002 . 1 . . . . A 5 DC H1' . 30484 1 31 . 1 1 5 5 DC H2' H 1 1.879 0.000 . . . . . . A 5 DC H2' . 30484 1 32 . 1 1 5 5 DC H2'' H 1 2.315 0.002 . . . . . . A 5 DC H2'' . 30484 1 33 . 1 1 5 5 DC H3' H 1 4.846 0.001 . 1 . . . . A 5 DC H3' . 30484 1 34 . 1 1 5 5 DC H5 H 1 5.281 0.001 . 1 . . . . A 5 DC H5 . 30484 1 35 . 1 1 5 5 DC H5'' H 1 4.141 0.001 . . . . . . A 5 DC H5'' . 30484 1 36 . 1 1 5 5 DC H6 H 1 7.249 0.001 . 1 . . . . A 5 DC H6 . 30484 1 37 . 1 1 6 6 DG H1' H 1 5.512 0.001 . 1 . . . . A 6 DG H1' . 30484 1 38 . 1 1 6 6 DG H2' H 1 2.629 0.002 . . . . . . A 6 DG H2' . 30484 1 39 . 1 1 6 6 DG H2'' H 1 2.701 0.002 . . . . . . A 6 DG H2'' . 30484 1 40 . 1 1 6 6 DG H3' H 1 4.966 0.003 . 1 . . . . A 6 DG H3' . 30484 1 41 . 1 1 6 6 DG H4' H 1 4.311 0.002 . 1 . . . . A 6 DG H4' . 30484 1 42 . 1 1 6 6 DG H5' H 1 4.141 0.000 . . . . . . A 6 DG H5' . 30484 1 43 . 1 1 6 6 DG H5'' H 1 4.080 0.002 . . . . . . A 6 DG H5'' . 30484 1 44 . 1 1 6 6 DG H8 H 1 7.828 0.002 . 1 . . . . A 6 DG H8 . 30484 1 45 . 1 1 7 7 DG H1' H 1 5.627 0.001 . 1 . . . . A 7 DG H1' . 30484 1 46 . 1 1 7 7 DG H2' H 1 2.525 0.002 . . . . . . A 7 DG H2' . 30484 1 47 . 1 1 7 7 DG H2'' H 1 2.661 0.002 . . . . . . A 7 DG H2'' . 30484 1 48 . 1 1 7 7 DG H3' H 1 4.978 0.002 . 1 . . . . A 7 DG H3' . 30484 1 49 . 1 1 7 7 DG H4' H 1 4.342 0.001 . 1 . . . . A 7 DG H4' . 30484 1 50 . 1 1 7 7 DG H5'' H 1 4.124 0.000 . . . . . . A 7 DG H5'' . 30484 1 51 . 1 1 7 7 DG H8 H 1 7.689 0.001 . 1 . . . . A 7 DG H8 . 30484 1 52 . 1 1 8 8 DG H1' H 1 5.672 0.002 . 1 . . . . A 8 DG H1' . 30484 1 53 . 1 1 8 8 DG H2'' H 1 2.635 0.001 . . . . . . A 8 DG H2'' . 30484 1 54 . 1 1 8 8 DG H3' H 1 4.812 0.002 . 1 . . . . A 8 DG H3' . 30484 1 55 . 1 1 8 8 DG H4' H 1 4.343 0.000 . 1 . . . . A 8 DG H4' . 30484 1 56 . 1 1 8 8 DG H5' H 1 4.163 0.002 . . . . . . A 8 DG H5' . 30484 1 57 . 1 1 8 8 DG H5'' H 1 4.067 0.001 . . . . . . A 8 DG H5'' . 30484 1 58 . 1 1 8 8 DG H8 H 1 7.688 0.000 . 1 . . . . A 8 DG H8 . 30484 1 59 . 1 1 9 9 DA H1' H 1 6.359 0.001 . 1 . . . . A 9 DA H1' . 30484 1 60 . 1 1 9 9 DA H2' H 1 2.456 0.003 . . . . . . A 9 DA H2' . 30484 1 61 . 1 1 9 9 DA H2'' H 1 2.631 0.002 . . . . . . A 9 DA H2'' . 30484 1 62 . 1 1 9 9 DA H3' H 1 4.697 0.000 . 1 . . . . A 9 DA H3' . 30484 1 63 . 1 1 9 9 DA H4' H 1 4.247 0.002 . 1 . . . . A 9 DA H4' . 30484 1 64 . 1 1 9 9 DA H5' H 1 4.223 0.000 . . . . . . A 9 DA H5' . 30484 1 65 . 1 1 9 9 DA H5'' H 1 4.136 0.000 . . . . . . A 9 DA H5'' . 30484 1 66 . 1 1 9 9 DA H8 H 1 8.176 0.001 . 1 . . . . A 9 DA H8 . 30484 1 67 . 2 2 1 1 DT H1' H 1 6.151 0.001 . 1 . . . . B 10 DT H1' . 30484 1 68 . 2 2 1 1 DT H2' H 1 2.238 0.001 . . . . . . B 10 DT H2' . 30484 1 69 . 2 2 1 1 DT H2'' H 1 2.578 0.002 . . . . . . B 10 DT H2'' . 30484 1 70 . 2 2 1 1 DT H3' H 1 4.763 0.002 . 1 . . . . B 10 DT H3' . 30484 1 71 . 2 2 1 1 DT H5' H 1 4.171 0.002 . . . . . . B 10 DT H5' . 30484 1 72 . 2 2 1 1 DT H5'' H 1 3.769 0.001 . . . . . . B 10 DT H5'' . 30484 1 73 . 2 2 1 1 DT H6 H 1 7.592 0.001 . 1 . . . . B 10 DT H6 . 30484 1 74 . 2 2 2 2 DC H1' H 1 6.066 0.001 . . . . . . B 11 DC H1' . 30484 1 75 . 2 2 2 2 DC H2' H 1 2.297 0.001 . . . . . . B 11 DC H2' . 30484 1 76 . 2 2 2 2 DC H2'' H 1 2.528 0.001 . . . . . . B 11 DC H2'' . 30484 1 77 . 2 2 2 2 DC H3' H 1 4.876 0.000 . . . . . . B 11 DC H3' . 30484 1 78 . 2 2 2 2 DC H4' H 1 4.258 0.001 . . . . . . B 11 DC H4' . 30484 1 79 . 2 2 2 2 DC H5 H 1 5.870 0.001 . . . . . . B 11 DC H5 . 30484 1 80 . 2 2 2 2 DC H5' H 1 4.207 0.002 . . . . . . B 11 DC H5' . 30484 1 81 . 2 2 2 2 DC H5'' H 1 4.106 0.001 . . . . . . B 11 DC H5'' . 30484 1 82 . 2 2 2 2 DC H6 H 1 7.728 0.002 . . . . . . B 11 DC H6 . 30484 1 83 . 2 2 3 3 DC H1' H 1 5.995 0.000 . . . . . . B 12 DC H1' . 30484 1 84 . 2 2 3 3 DC H2' H 1 2.181 0.001 . . . . . . B 12 DC H2' . 30484 1 85 . 2 2 3 3 DC H2'' H 1 2.481 0.003 . . . . . . B 12 DC H2'' . 30484 1 86 . 2 2 3 3 DC H3' H 1 4.865 0.001 . . . . . . B 12 DC H3' . 30484 1 87 . 2 2 3 3 DC H4' H 1 4.219 0.001 . . . . . . B 12 DC H4' . 30484 1 88 . 2 2 3 3 DC H5 H 1 5.686 0.001 . . . . . . B 12 DC H5 . 30484 1 89 . 2 2 3 3 DC H5' H 1 4.158 0.000 . . . . . . B 12 DC H5' . 30484 1 90 . 2 2 3 3 DC H5'' H 1 4.109 0.002 . . . . . . B 12 DC H5'' . 30484 1 91 . 2 2 3 3 DC H6 H 1 7.572 0.001 . . . . . . B 12 DC H6 . 30484 1 92 . 2 2 4 4 DC H1' H 1 5.591 0.001 . . . . . . B 13 DC H1' . 30484 1 93 . 2 2 4 4 DC H2' H 1 2.081 0.001 . . . . . . B 13 DC H2' . 30484 1 94 . 2 2 4 4 DC H2'' H 1 2.408 0.001 . . . . . . B 13 DC H2'' . 30484 1 95 . 2 2 4 4 DC H3' H 1 4.858 0.001 . . . . . . B 13 DC H3' . 30484 1 96 . 2 2 4 4 DC H5 H 1 5.651 0.001 . . . . . . B 13 DC H5 . 30484 1 97 . 2 2 4 4 DC H5' H 1 4.129 0.002 . . . . . . B 13 DC H5' . 30484 1 98 . 2 2 4 4 DC H5'' H 1 4.114 0.000 . . . . . . B 13 DC H5'' . 30484 1 99 . 2 2 4 4 DC H6 H 1 7.465 0.001 . . . . . . B 13 DC H6 . 30484 1 100 . 2 2 5 5 DG H1' H 1 5.902 0.001 . . . . . . B 14 DG H1' . 30484 1 101 . 2 2 5 5 DG H2' H 1 2.691 0.001 . . . . . . B 14 DG H2' . 30484 1 102 . 2 2 5 5 DG H2'' H 1 2.722 0.002 . . . . . . B 14 DG H2'' . 30484 1 103 . 2 2 5 5 DG H3' H 1 4.992 0.001 . . . . . . B 14 DG H3' . 30484 1 104 . 2 2 5 5 DG H4' H 1 4.386 0.001 . . . . . . B 14 DG H4' . 30484 1 105 . 2 2 5 5 DG H5' H 1 4.128 0.000 . . . . . . B 14 DG H5' . 30484 1 106 . 2 2 5 5 DG H5'' H 1 4.056 0.000 . . . . . . B 14 DG H5'' . 30484 1 107 . 2 2 5 5 DG H8 H 1 7.921 0.001 . . . . . . B 14 DG H8 . 30484 1 108 . 2 2 6 6 DC H1' H 1 5.941 0.002 . . . . . . B 15 DC H1' . 30484 1 109 . 2 2 6 6 DC H2' H 1 2.213 0.003 . . . . . . B 15 DC H2' . 30484 1 110 . 2 2 6 6 DC H2'' H 1 2.497 0.000 . . . . . . B 15 DC H2'' . 30484 1 111 . 2 2 6 6 DC H3' H 1 4.778 0.003 . . . . . . B 15 DC H3' . 30484 1 112 . 2 2 6 6 DC H4' H 1 4.211 0.003 . . . . . . B 15 DC H4' . 30484 1 113 . 2 2 6 6 DC H5 H 1 5.378 0.001 . . . . . . B 15 DC H5 . 30484 1 114 . 2 2 6 6 DC H5' H 1 4.254 0.000 . . . . . . B 15 DC H5' . 30484 1 115 . 2 2 6 6 DC H5'' H 1 4.168 0.000 . . . . . . B 15 DC H5'' . 30484 1 116 . 2 2 6 6 DC H6 H 1 7.396 0.001 . . . . . . B 15 DC H6 . 30484 1 117 . 2 2 7 7 DC H1' H 1 5.903 0.002 . . . . . . B 16 DC H1' . 30484 1 118 . 2 2 7 7 DC H2' H 1 2.239 0.002 . . . . . . B 16 DC H2' . 30484 1 119 . 2 2 7 7 DC H2'' H 1 2.483 0.000 . . . . . . B 16 DC H2'' . 30484 1 120 . 2 2 7 7 DC H3' H 1 4.810 0.002 . . . . . . B 16 DC H3' . 30484 1 121 . 2 2 7 7 DC H5 H 1 5.604 0.001 . . . . . . B 16 DC H5 . 30484 1 122 . 2 2 7 7 DC H6 H 1 7.568 0.001 . . . . . . B 16 DC H6 . 30484 1 123 . 2 2 8 8 DC H1' H 1 6.063 0.000 . . . . . . B 17 DC H1' . 30484 1 124 . 2 2 8 8 DC H2' H 1 2.244 0.001 . . . . . . B 17 DC H2' . 30484 1 125 . 2 2 8 8 DC H2'' H 1 2.488 0.001 . . . . . . B 17 DC H2'' . 30484 1 126 . 2 2 8 8 DC H3' H 1 4.834 0.001 . . . . . . B 17 DC H3' . 30484 1 127 . 2 2 8 8 DC H5 H 1 5.746 0.001 . . . . . . B 17 DC H5 . 30484 1 128 . 2 2 8 8 DC H5' H 1 4.166 0.002 . . . . . . B 17 DC H5' . 30484 1 129 . 2 2 8 8 DC H5'' H 1 4.091 0.002 . . . . . . B 17 DC H5'' . 30484 1 130 . 2 2 8 8 DC H6 H 1 7.644 0.001 . . . . . . B 17 DC H6 . 30484 1 131 . 2 2 9 9 DC H1' H 1 6.285 0.001 . . . . . . B 18 DC H1' . 30484 1 132 . 2 2 9 9 DC H2' H 1 2.300 0.001 . . . . . . B 18 DC H2' . 30484 1 133 . 2 2 9 9 DC H3' H 1 4.573 0.001 . . . . . . B 18 DC H3' . 30484 1 134 . 2 2 9 9 DC H4' H 1 4.067 0.001 . . . . . . B 18 DC H4' . 30484 1 135 . 2 2 9 9 DC H5 H 1 5.893 0.001 . . . . . . B 18 DC H5 . 30484 1 136 . 2 2 9 9 DC H5' H 1 4.158 0.002 . . . . . . B 18 DC H5' . 30484 1 137 . 2 2 9 9 DC H5'' H 1 4.064 0.000 . . . . . . B 18 DC H5'' . 30484 1 138 . 2 2 9 9 DC H6 H 1 7.753 0.001 . . . . . . B 18 DC H6 . 30484 1 stop_ save_