################################### # 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 30111 _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 . _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 NOESY 250 ms' . . . 30111 1 6 '2D 1H-31P CORR' . . . 30111 1 7 '2D NOESY 150 ms' . . . 30111 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 4 $software_4 . . 30111 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 6.272 0.003 32 . . . . A 1 DA H1' . 30111 1 2 . 1 1 1 1 DA H2 H 1 8.042 0.005 15 . . . . A 1 DA H2 . 30111 1 3 . 1 1 1 1 DA H2' H 1 2.762 0.006 28 . . . . A 1 DA H2' . 30111 1 4 . 1 1 1 1 DA H2'' H 1 2.914 0.006 28 . . . . A 1 DA H2'' . 30111 1 5 . 1 1 1 1 DA H3' H 1 4.882 0.006 30 . . . . A 1 DA H3' . 30111 1 6 . 1 1 1 1 DA H4' H 1 4.300 0.005 21 . . . . A 1 DA H4' . 30111 1 7 . 1 1 1 1 DA H8 H 1 8.295 0.005 29 . . . . A 1 DA H8 . 30111 1 8 . 1 1 2 2 DT H1' H 1 6.077 0.004 37 . . . . A 2 DT H1' . 30111 1 9 . 1 1 2 2 DT H2' H 1 2.243 0.006 32 . . . . A 2 DT H2' . 30111 1 10 . 1 1 2 2 DT H2'' H 1 2.551 0.004 32 . . . . A 2 DT H2'' . 30111 1 11 . 1 1 2 2 DT H3' H 1 4.905 0.003 29 . . . . A 2 DT H3' . 30111 1 12 . 1 1 2 2 DT H4' H 1 4.302 0.004 22 . . . . A 2 DT H4' . 30111 1 13 . 1 1 2 2 DT H6 H 1 7.447 0.004 53 . . . . A 2 DT H6 . 30111 1 14 . 1 1 2 2 DT H71 H 1 1.358 0.005 42 . . . . A 2 DT H71 . 30111 1 15 . 1 1 2 2 DT H72 H 1 1.358 0.005 42 . . . . A 2 DT H71 . 30111 1 16 . 1 1 2 2 DT H73 H 1 1.358 0.005 42 . . . . A 2 DT H71 . 30111 1 17 . 1 1 2 2 DT P P 31 -0.77 . . . . . . A 2 DT P . 30111 1 18 . 1 1 3 3 DC H1' H 1 6.033 0.004 25 . . . . A 3 DC H1' . 30111 1 19 . 1 1 3 3 DC H2' H 1 2.186 0.005 28 . . . . A 3 DC H2' . 30111 1 20 . 1 1 3 3 DC H2'' H 1 2.497 0.007 28 . . . . A 3 DC H2'' . 30111 1 21 . 1 1 3 3 DC H3' H 1 4.842 0.003 5 . . . . A 3 DC H3' . 30111 1 22 . 1 1 3 3 DC H4' H 1 4.231 0.004 21 . . . . A 3 DC H4' . 30111 1 23 . 1 1 3 3 DC H5 H 1 5.629 0.004 33 . . . . A 3 DC H5 . 30111 1 24 . 1 1 3 3 DC H6 H 1 7.591 0.003 48 . . . . A 3 DC H6 . 30111 1 25 . 1 1 3 3 DC P P 31 -0.65 . . . . . . A 3 DC P . 30111 1 26 . 1 1 4 4 DC H1' H 1 5.575 0.002 21 . . . . A 4 DC H1' . 30111 1 27 . 1 1 4 4 DC H2' H 1 2.009 0.004 24 . . . . A 4 DC H2' . 30111 1 28 . 1 1 4 4 DC H2'' H 1 2.382 0.006 24 . . . . A 4 DC H2'' . 30111 1 29 . 1 1 4 4 DC H3' H 1 4.842 0.005 6 . . . . A 4 DC H3' . 30111 1 30 . 1 1 4 4 DC H4' H 1 4.122 0.001 21 . . . . A 4 DC H4' . 30111 1 31 . 1 1 4 4 DC H5 H 1 5.598 0.001 25 . . . . A 4 DC H5 . 30111 1 32 . 1 1 4 4 DC H6 H 1 7.429 0.005 41 . . . . A 4 DC H6 . 30111 1 33 . 1 1 4 4 DC P P 31 -0.51 . . . . . . A 4 DC P . 30111 1 34 . 1 1 5 5 DG H1' H 1 5.671 0.003 24 . . . . A 5 DG H1' . 30111 1 35 . 1 1 5 5 DG H2' H 1 2.724 0.005 24 . . . . A 5 DG H2' . 30111 1 36 . 1 1 5 5 DG H2'' H 1 2.757 0.002 24 . . . . A 5 DG H2'' . 30111 1 37 . 1 1 5 5 DG H3' H 1 4.996 0.003 25 . . . . A 5 DG H3' . 30111 1 38 . 1 1 5 5 DG H4' H 1 4.355 0.004 22 . . . . A 5 DG H4' . 30111 1 39 . 1 1 5 5 DG H8 H 1 7.874 0.003 40 . . . . A 5 DG H8 . 30111 1 40 . 1 1 5 5 DG P P 31 -0.36 . . . . . . A 5 DG P . 30111 1 41 . 1 1 6 6 DG H1' H 1 5.941 0.005 29 . . . . A 6 DG H1' . 30111 1 42 . 1 1 6 6 DG H2' H 1 2.521 0.008 28 . . . . A 6 DG H2' . 30111 1 43 . 1 1 6 6 DG H2'' H 1 2.742 0.004 28 . . . . A 6 DG H2'' . 30111 1 44 . 1 1 6 6 DG H3' H 1 4.925 0.003 29 . . . . A 6 DG H3' . 30111 1 45 . 1 1 6 6 DG H4' H 1 4.390 0.004 21 . . . . A 6 DG H4' . 30111 1 46 . 1 1 6 6 DG H8 H 1 7.703 0.004 48 . . . . A 6 DG H8 . 30111 1 47 . 1 1 6 6 DG P P 31 -0.43 . . . . . . A 6 DG P . 30111 1 48 . 1 1 7 7 DT H1' H 1 5.616 0.004 25 . . . . A 7 DT H1' . 30111 1 49 . 1 1 7 7 DT H2' H 1 1.988 0.005 24 . . . . A 7 DT H2' . 30111 1 50 . 1 1 7 7 DT H2'' H 1 2.318 0.006 24 . . . . A 7 DT H2'' . 30111 1 51 . 1 1 7 7 DT H3' H 1 4.836 0.001 5 . . . . A 7 DT H3' . 30111 1 52 . 1 1 7 7 DT H4' H 1 4.141 0.002 21 . . . . A 7 DT H4' . 30111 1 53 . 1 1 7 7 DT H6 H 1 7.228 0.004 45 . . . . A 7 DT H6 . 30111 1 54 . 1 1 7 7 DT H71 H 1 1.463 0.004 36 . . . . A 7 DT H71 . 30111 1 55 . 1 1 7 7 DT H72 H 1 1.463 0.004 36 . . . . A 7 DT H71 . 30111 1 56 . 1 1 7 7 DT H73 H 1 1.463 0.004 36 . . . . A 7 DT H71 . 30111 1 57 . 1 1 7 7 DT P P 31 -0.80 . . . . . . A 7 DT P . 30111 1 58 . 1 1 8 8 DA H1' H 1 6.079 0.003 29 . . . . A 8 DA H1' . 30111 1 59 . 1 1 8 8 DA H2 H 1 7.544 0.002 17 . . . . A 8 DA H2 . 30111 1 60 . 1 1 8 8 DA H2' H 1 2.692 0.009 24 . . . . A 8 DA H2' . 30111 1 61 . 1 1 8 8 DA H2'' H 1 2.880 0.005 24 . . . . A 8 DA H2'' . 30111 1 62 . 1 1 8 8 DA H3' H 1 5.021 0.003 27 . . . . A 8 DA H3' . 30111 1 63 . 1 1 8 8 DA H4' H 1 4.396 0.006 22 . . . . A 8 DA H4' . 30111 1 64 . 1 1 8 8 DA H8 H 1 8.195 0.004 41 . . . . A 8 DA H8 . 30111 1 65 . 1 1 8 8 DA P P 31 -0.59 . . . . . . A 8 DA P . 30111 1 66 . 1 1 9 9 DG H1' H 1 6.027 0.005 25 . . . . A 9 DG H1' . 30111 1 67 . 1 1 9 9 DG H2' H 1 2.270 0.004 20 . . . . A 9 DG H2' . 30111 1 68 . 1 1 9 9 DG H2'' H 1 2.432 0.006 20 . . . . A 9 DG H2'' . 30111 1 69 . 1 1 9 9 DG H3' H 1 4.629 0.004 21 . . . . A 9 DG H3' . 30111 1 70 . 1 1 9 9 DG H4' H 1 4.185 0.003 21 . . . . A 9 DG H4' . 30111 1 71 . 1 1 9 9 DG H8 H 1 7.715 0.003 40 . . . . A 9 DG H8 . 30111 1 72 . 1 1 9 9 DG P P 31 -0.53 . . . . . . A 9 DG P . 30111 1 73 . 2 2 1 1 DC H1' H 1 5.896 0.005 29 . . . . B 10 DC H1' . 30111 1 74 . 2 2 1 1 DC H2' H 1 2.186 0.008 32 . . . . B 10 DC H2' . 30111 1 75 . 2 2 1 1 DC H2'' H 1 2.568 0.006 28 . . . . B 10 DC H2'' . 30111 1 76 . 2 2 1 1 DC H3' H 1 4.682 0.004 33 . . . . B 10 DC H3' . 30111 1 77 . 2 2 1 1 DC H4' H 1 4.115 0.006 21 . . . . B 10 DC H4' . 30111 1 78 . 2 2 1 1 DC H5 H 1 5.961 0.006 17 . . . . B 10 DC H5 . 30111 1 79 . 2 2 1 1 DC H6 H 1 7.877 0.005 32 . . . . B 10 DC H6 . 30111 1 80 . 2 2 2 2 DT H1' H 1 5.726 0.005 33 . . . . B 11 DT H1' . 30111 1 81 . 2 2 2 2 DT H2' H 1 2.262 0.003 28 . . . . B 11 DT H2' . 30111 1 82 . 2 2 2 2 DT H2'' H 1 2.562 0.004 28 . . . . B 11 DT H2'' . 30111 1 83 . 2 2 2 2 DT H3' H 1 4.921 0.002 26 . . . . B 11 DT H3' . 30111 1 84 . 2 2 2 2 DT H4' H 1 4.213 0.004 22 . . . . B 11 DT H4' . 30111 1 85 . 2 2 2 2 DT H6 H 1 7.592 0.005 48 . . . . B 11 DT H6 . 30111 1 86 . 2 2 2 2 DT H71 H 1 1.743 0.004 38 . . . . B 11 DT H71 . 30111 1 87 . 2 2 2 2 DT H72 H 1 1.743 0.004 38 . . . . B 11 DT H71 . 30111 1 88 . 2 2 2 2 DT H73 H 1 1.743 0.004 38 . . . . B 11 DT H71 . 30111 1 89 . 2 2 2 2 DT P P 31 -0.73 . . . . . . B 11 DT P . 30111 1 90 . 2 2 3 3 DA H1' H 1 6.264 0.005 36 . . . . B 12 DA H1' . 30111 1 91 . 2 2 3 3 DA H2 H 1 7.574 0.004 9 . . . . B 12 DA H2 . 30111 1 92 . 2 2 3 3 DA H2' H 1 2.768 0.007 28 . . . . B 12 DA H2' . 30111 1 93 . 2 2 3 3 DA H2'' H 1 2.923 0.006 28 . . . . B 12 DA H2'' . 30111 1 94 . 2 2 3 3 DA H3' H 1 5.060 0.004 27 . . . . B 12 DA H3' . 30111 1 95 . 2 2 3 3 DA H4' H 1 4.463 0.004 23 . . . . B 12 DA H4' . 30111 1 96 . 2 2 3 3 DA H8 H 1 8.352 0.003 49 . . . . B 12 DA H8 . 30111 1 97 . 2 2 3 3 DA P P 31 -0.51 . . . . . . B 12 DA P . 30111 1 98 . 2 2 4 4 DC H1' H 1 5.830 0.004 29 . . . . B 13 DC H1' . 30111 1 99 . 2 2 4 4 DC H2' H 1 2.005 0.004 32 . . . . B 13 DC H2' . 30111 1 100 . 2 2 4 4 DC H2'' H 1 2.403 0.005 32 . . . . B 13 DC H2'' . 30111 1 101 . 2 2 4 4 DC H3' H 1 4.773 0.004 30 . . . . B 13 DC H3' . 30111 1 102 . 2 2 4 4 DC H4' H 1 4.209 0.003 21 . . . . B 13 DC H4' . 30111 1 103 . 2 2 4 4 DC H5 H 1 5.275 0.004 33 . . . . B 13 DC H5 . 30111 1 104 . 2 2 4 4 DC H6 H 1 7.306 0.004 49 . . . . B 13 DC H6 . 30111 1 105 . 2 2 4 4 DC P P 31 -0.66 . . . . . . B 13 DC P . 30111 1 106 . 2 2 5 5 DC H1' H 1 5.514 0.005 25 . . . . B 14 DC H1' . 30111 1 107 . 2 2 5 5 DC H2' H 1 1.891 0.004 28 . . . . B 14 DC H2' . 30111 1 108 . 2 2 5 5 DC H2'' H 1 2.291 0.004 28 . . . . B 14 DC H2'' . 30111 1 109 . 2 2 5 5 DC H3' H 1 4.798 0.004 30 . . . . B 14 DC H3' . 30111 1 110 . 2 2 5 5 DC H4' H 1 4.053 0.002 21 . . . . B 14 DC H4' . 30111 1 111 . 2 2 5 5 DC H5 H 1 5.488 0.004 37 . . . . B 14 DC H5 . 30111 1 112 . 2 2 5 5 DC H6 H 1 7.344 0.004 45 . . . . B 14 DC H6 . 30111 1 113 . 2 2 5 5 DC P P 31 -0.54 . . . . . . B 14 DC P . 30111 1 114 . 2 2 6 6 DG H1' H 1 5.540 0.006 25 . . . . B 15 DG H1' . 30111 1 115 . 2 2 6 6 DG H2' H 1 2.638 0.007 24 . . . . B 15 DG H2' . 30111 1 116 . 2 2 6 6 DG H2'' H 1 2.723 0.003 24 . . . . B 15 DG H2'' . 30111 1 117 . 2 2 6 6 DG H3' H 1 4.971 0.003 25 . . . . B 15 DG H3' . 30111 1 118 . 2 2 6 6 DG H4' H 1 4.308 0.005 23 . . . . B 15 DG H4' . 30111 1 119 . 2 2 6 6 DG H8 H 1 7.812 0.004 45 . . . . B 15 DG H8 . 30111 1 120 . 2 2 6 6 DG P P 31 -0.43 . . . . . . B 15 DG P . 30111 1 121 . 2 2 7 7 DG H1' H 1 5.674 0.004 24 . . . . B 16 DG H1' . 30111 1 122 . 2 2 7 7 DG H2' H 1 2.608 0.005 24 . . . . B 16 DG H2' . 30111 1 123 . 2 2 7 7 DG H2'' H 1 2.742 0.004 24 . . . . B 16 DG H2'' . 30111 1 124 . 2 2 7 7 DG H3' H 1 5.000 0.004 25 . . . . B 16 DG H3' . 30111 1 125 . 2 2 7 7 DG H4' H 1 4.380 0.003 21 . . . . B 16 DG H4' . 30111 1 126 . 2 2 7 7 DG H8 H 1 7.728 0.002 45 . . . . B 16 DG H8 . 30111 1 127 . 2 2 7 7 DG P P 31 -0.43 . . . . . . B 16 DG P . 30111 1 128 . 2 2 8 8 DA H1' H 1 6.273 0.005 32 . . . . B 17 DA H1' . 30111 1 129 . 2 2 8 8 DA H2 H 1 8.008 0.002 17 . . . . B 17 DA H2 . 30111 1 130 . 2 2 8 8 DA H2' H 1 2.631 0.005 28 . . . . B 17 DA H2' . 30111 1 131 . 2 2 8 8 DA H2'' H 1 2.889 0.004 28 . . . . B 17 DA H2'' . 30111 1 132 . 2 2 8 8 DA H3' H 1 4.970 0.004 30 . . . . B 17 DA H3' . 30111 1 133 . 2 2 8 8 DA H4' H 1 4.435 0.003 27 . . . . B 17 DA H4' . 30111 1 134 . 2 2 8 8 DA H8 H 1 8.177 0.004 49 . . . . B 17 DA H8 . 30111 1 135 . 2 2 8 8 DA P P 31 -0.43 . . . . . . B 17 DA P . 30111 1 136 . 2 2 9 9 DT H1' H 1 6.119 0.005 29 . . . . B 18 DT H1' . 30111 1 137 . 2 2 9 9 DT H2' H 1 2.135 0.005 20 . . . . B 18 DT H2' . 30111 1 138 . 2 2 9 9 DT H2'' H 1 2.135 0.005 20 . . . . B 18 DT H2'' . 30111 1 139 . 2 2 9 9 DT H3' H 1 4.511 0.004 20 . . . . B 18 DT H3' . 30111 1 140 . 2 2 9 9 DT H4' H 1 4.032 0.062 17 . . . . B 18 DT H4' . 30111 1 141 . 2 2 9 9 DT H6 H 1 7.221 0.004 41 . . . . B 18 DT H6 . 30111 1 142 . 2 2 9 9 DT H71 H 1 1.452 0.005 40 . . . . B 18 DT H71 . 30111 1 143 . 2 2 9 9 DT H72 H 1 1.452 0.005 40 . . . . B 18 DT H71 . 30111 1 144 . 2 2 9 9 DT H73 H 1 1.452 0.005 40 . . . . B 18 DT H71 . 30111 1 145 . 2 2 9 9 DT P P 31 -0.67 . . . . . . B 18 DT P . 30111 1 stop_ save_