################################### # 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 30116 _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' . . . 30116 1 6 '2D 1H-31P CORR' . . . 30116 1 7 '2D NOESY 150 ms' . . . 30116 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 . . 30116 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 0.002 32 . . . . A 1 DA H1' . 30116 1 2 . 1 1 1 1 DA H2 H 1 8.042 0.002 12 . . . . A 1 DA H2 . 30116 1 3 . 1 1 1 1 DA H2' H 1 2.760 0.004 28 . . . . A 1 DA H2' . 30116 1 4 . 1 1 1 1 DA H2'' H 1 2.915 0.004 28 . . . . A 1 DA H2'' . 30116 1 5 . 1 1 1 1 DA H3' H 1 4.884 0.007 30 . . . . A 1 DA H3' . 30116 1 6 . 1 1 1 1 DA H4' H 1 4.299 0.004 21 . . . . A 1 DA H4' . 30116 1 7 . 1 1 1 1 DA H8 H 1 8.297 0.002 28 . . . . A 1 DA H8 . 30116 1 8 . 1 1 2 2 DT H1' H 1 6.071 0.004 28 . . . . A 2 DT H1' . 30116 1 9 . 1 1 2 2 DT H2' H 1 2.241 0.004 32 . . . . A 2 DT H2' . 30116 1 10 . 1 1 2 2 DT H2'' H 1 2.544 0.004 32 . . . . A 2 DT H2'' . 30116 1 11 . 1 1 2 2 DT H3' H 1 4.905 0.006 30 . . . . A 2 DT H3' . 30116 1 12 . 1 1 2 2 DT H4' H 1 4.301 0.006 22 . . . . A 2 DT H4' . 30116 1 13 . 1 1 2 2 DT H6 H 1 7.446 0.003 48 . . . . A 2 DT H6 . 30116 1 14 . 1 1 2 2 DT H71 H 1 1.357 0.002 40 . . . . A 2 DT H71 . 30116 1 15 . 1 1 2 2 DT H72 H 1 1.357 0.002 40 . . . . A 2 DT H71 . 30116 1 16 . 1 1 2 2 DT H73 H 1 1.357 0.002 40 . . . . A 2 DT H71 . 30116 1 17 . 1 1 2 2 DT P P 31 -0.77 . . . . . . A 2 DT P . 30116 1 18 . 1 1 3 3 DC H1' H 1 6.025 0.004 24 . . . . A 3 DC H1' . 30116 1 19 . 1 1 3 3 DC H2' H 1 2.210 0.004 28 . . . . A 3 DC H2' . 30116 1 20 . 1 1 3 3 DC H2'' H 1 2.501 0.004 28 . . . . A 3 DC H2'' . 30116 1 21 . 1 1 3 3 DC H3' H 1 4.855 0.005 6 . . . . A 3 DC H3' . 30116 1 22 . 1 1 3 3 DC H4' H 1 4.234 0.006 22 . . . . A 3 DC H4' . 30116 1 23 . 1 1 3 3 DC H5 H 1 5.623 0.002 32 . . . . A 3 DC H5 . 30116 1 24 . 1 1 3 3 DC H6 H 1 7.596 0.003 40 . . . . A 3 DC H6 . 30116 1 25 . 1 1 3 3 DC P P 31 -0.63 . . . . . . A 3 DC P . 30116 1 26 . 1 1 4 4 DC H1' H 1 5.744 0.002 28 . . . . A 4 DC H1' . 30116 1 27 . 1 1 4 4 DC H2' H 1 2.083 0.003 28 . . . . A 4 DC H2' . 30116 1 28 . 1 1 4 4 DC H2'' H 1 2.392 0.005 32 . . . . A 4 DC H2'' . 30116 1 29 . 1 1 4 4 DC H3' H 1 4.884 0.002 25 . . . . A 4 DC H3' . 30116 1 30 . 1 1 4 4 DC H4' H 1 4.171 0.044 22 . . . . A 4 DC H4' . 30116 1 31 . 1 1 4 4 DC H5 H 1 5.580 0.002 24 . . . . A 4 DC H5 . 30116 1 32 . 1 1 4 4 DC H6 H 1 7.398 0.002 40 . . . . A 4 DC H6 . 30116 1 33 . 1 1 4 4 DC P P 31 -0.42 . . . . . . A 4 DC P . 30116 1 34 . 1 1 5 5 G H1' H 1 5.405 0.003 20 . . . . A 5 G H1' . 30116 1 35 . 1 1 5 5 G H2' H 1 4.782 0.003 12 . . . . A 5 G H2' . 30116 1 36 . 1 1 5 5 G H3' H 1 4.723 0.005 18 . . . . A 5 G H3' . 30116 1 37 . 1 1 5 5 G H4' H 1 4.396 0.003 17 . . . . A 5 G H4' . 30116 1 38 . 1 1 5 5 G H8 H 1 7.881 0.002 36 . . . . A 5 G H8 . 30116 1 39 . 1 1 5 5 G P P 31 -0.50 . . . . . . A 5 G P . 30116 1 40 . 1 1 6 6 DG H1' H 1 5.992 0.003 28 . . . . A 6 DG H1' . 30116 1 41 . 1 1 6 6 DG H2' H 1 2.549 0.005 28 . . . . A 6 DG H2' . 30116 1 42 . 1 1 6 6 DG H2'' H 1 2.761 0.001 28 . . . . A 6 DG H2'' . 30116 1 43 . 1 1 6 6 DG H3' H 1 4.773 0.005 30 . . . . A 6 DG H3' . 30116 1 44 . 1 1 6 6 DG H4' H 1 4.371 0.005 22 . . . . A 6 DG H4' . 30116 1 45 . 1 1 6 6 DG H8 H 1 7.809 0.003 36 . . . . A 6 DG H8 . 30116 1 46 . 1 1 6 6 DG P P 31 0.85 . . . . . . A 6 DG P . 30116 1 47 . 1 1 7 7 DT H1' H 1 5.703 0.003 20 . . . . A 7 DT H1' . 30116 1 48 . 1 1 7 7 DT H2' H 1 2.063 0.005 24 . . . . A 7 DT H2' . 30116 1 49 . 1 1 7 7 DT H2'' H 1 2.406 0.002 24 . . . . A 7 DT H2'' . 30116 1 50 . 1 1 7 7 DT H3' H 1 4.831 0.003 6 . . . . A 7 DT H3' . 30116 1 51 . 1 1 7 7 DT H4' H 1 4.187 0.005 22 . . . . A 7 DT H4' . 30116 1 52 . 1 1 7 7 DT H6 H 1 7.402 0.003 44 . . . . A 7 DT H6 . 30116 1 53 . 1 1 7 7 DT H71 H 1 1.410 0.002 32 . . . . A 7 DT H71 . 30116 1 54 . 1 1 7 7 DT H72 H 1 1.410 0.002 32 . . . . A 7 DT H71 . 30116 1 55 . 1 1 7 7 DT H73 H 1 1.410 0.002 32 . . . . A 7 DT H71 . 30116 1 56 . 1 1 7 7 DT P P 31 -1.07 . . . . . . A 7 DT P . 30116 1 57 . 1 1 8 8 DA H1' H 1 6.096 0.002 28 . . . . A 8 DA H1' . 30116 1 58 . 1 1 8 8 DA H2 H 1 7.513 0.002 8 . . . . A 8 DA H2 . 30116 1 59 . 1 1 8 8 DA H2' H 1 2.678 0.008 24 . . . . A 8 DA H2' . 30116 1 60 . 1 1 8 8 DA H2'' H 1 2.884 0.004 24 . . . . A 8 DA H2'' . 30116 1 61 . 1 1 8 8 DA H3' H 1 5.020 0.006 26 . . . . A 8 DA H3' . 30116 1 62 . 1 1 8 8 DA H4' H 1 4.401 0.007 22 . . . . A 8 DA H4' . 30116 1 63 . 1 1 8 8 DA H8 H 1 8.209 0.002 40 . . . . A 8 DA H8 . 30116 1 64 . 1 1 8 8 DA P P 31 -0.69 . . . . . . A 8 DA P . 30116 1 65 . 1 1 9 9 DG H1' H 1 6.034 0.004 24 . . . . A 9 DG H1' . 30116 1 66 . 1 1 9 9 DG H2' H 1 2.276 0.003 20 . . . . A 9 DG H2' . 30116 1 67 . 1 1 9 9 DG H2'' H 1 2.424 0.006 20 . . . . A 9 DG H2'' . 30116 1 68 . 1 1 9 9 DG H3' H 1 4.632 0.002 21 . . . . A 9 DG H3' . 30116 1 69 . 1 1 9 9 DG H4' H 1 4.185 0.002 21 . . . . A 9 DG H4' . 30116 1 70 . 1 1 9 9 DG H8 H 1 7.713 0.002 40 . . . . A 9 DG H8 . 30116 1 71 . 1 1 9 9 DG P P 31 -0.54 . . . . . . A 9 DG P . 30116 1 72 . 2 2 1 1 DC H1' H 1 5.895 0.003 28 . . . . B 10 DC H1' . 30116 1 73 . 2 2 1 1 DC H2' H 1 2.214 0.004 28 . . . . B 10 DC H2' . 30116 1 74 . 2 2 1 1 DC H2'' H 1 2.574 0.003 28 . . . . B 10 DC H2'' . 30116 1 75 . 2 2 1 1 DC H3' H 1 4.681 0.006 30 . . . . B 10 DC H3' . 30116 1 76 . 2 2 1 1 DC H4' H 1 4.119 0.004 21 . . . . B 10 DC H4' . 30116 1 77 . 2 2 1 1 DC H5 H 1 5.969 0.002 8 . . . . B 10 DC H5 . 30116 1 78 . 2 2 1 1 DC H6 H 1 7.897 0.003 28 . . . . B 10 DC H6 . 30116 1 79 . 2 2 2 2 DT H1' H 1 5.763 0.001 24 . . . . B 11 DT H1' . 30116 1 80 . 2 2 2 2 DT H2' H 1 2.263 0.004 28 . . . . B 11 DT H2' . 30116 1 81 . 2 2 2 2 DT H2'' H 1 2.566 0.002 28 . . . . B 11 DT H2'' . 30116 1 82 . 2 2 2 2 DT H3' H 1 4.922 0.005 26 . . . . B 11 DT H3' . 30116 1 83 . 2 2 2 2 DT H4' H 1 4.217 0.005 22 . . . . B 11 DT H4' . 30116 1 84 . 2 2 2 2 DT H6 H 1 7.611 0.001 44 . . . . B 11 DT H6 . 30116 1 85 . 2 2 2 2 DT H71 H 1 1.752 0.002 36 . . . . B 11 DT H71 . 30116 1 86 . 2 2 2 2 DT H72 H 1 1.752 0.002 36 . . . . B 11 DT H71 . 30116 1 87 . 2 2 2 2 DT H73 H 1 1.752 0.002 36 . . . . B 11 DT H71 . 30116 1 88 . 2 2 2 2 DT P P 31 -0.73 . . . . . . B 11 DT P . 30116 1 89 . 2 2 3 3 DA H1' H 1 6.253 0.004 28 . . . . B 12 DA H1' . 30116 1 90 . 2 2 3 3 DA H2 H 1 7.564 0.001 8 . . . . B 12 DA H2 . 30116 1 91 . 2 2 3 3 DA H2' H 1 2.748 0.005 28 . . . . B 12 DA H2' . 30116 1 92 . 2 2 3 3 DA H2'' H 1 2.918 0.004 28 . . . . B 12 DA H2'' . 30116 1 93 . 2 2 3 3 DA H3' H 1 5.054 0.005 26 . . . . B 12 DA H3' . 30116 1 94 . 2 2 3 3 DA H4' H 1 4.456 0.006 22 . . . . B 12 DA H4' . 30116 1 95 . 2 2 3 3 DA H8 H 1 8.332 0.002 48 . . . . B 12 DA H8 . 30116 1 96 . 2 2 3 3 DA P P 31 -0.52 . . . . . . B 12 DA P . 30116 1 97 . 2 2 4 4 DC H1' H 1 5.805 0.002 28 . . . . B 13 DC H1' . 30116 1 98 . 2 2 4 4 DC H2' H 1 2.009 0.005 32 . . . . B 13 DC H2' . 30116 1 99 . 2 2 4 4 DC H2'' H 1 2.410 0.003 32 . . . . B 13 DC H2'' . 30116 1 100 . 2 2 4 4 DC H3' H 1 4.740 0.005 30 . . . . B 13 DC H3' . 30116 1 101 . 2 2 4 4 DC H4' H 1 4.214 0.003 21 . . . . B 13 DC H4' . 30116 1 102 . 2 2 4 4 DC H5 H 1 5.297 0.002 24 . . . . B 13 DC H5 . 30116 1 103 . 2 2 4 4 DC H6 H 1 7.299 0.002 48 . . . . B 13 DC H6 . 30116 1 104 . 2 2 4 4 DC P P 31 -0.66 . . . . . . B 13 DC P . 30116 1 105 . 2 2 5 5 DC H1' H 1 5.505 0.003 24 . . . . B 14 DC H1' . 30116 1 106 . 2 2 5 5 DC H2' H 1 1.974 0.004 24 . . . . B 14 DC H2' . 30116 1 107 . 2 2 5 5 DC H2'' H 1 2.314 0.003 24 . . . . B 14 DC H2'' . 30116 1 108 . 2 2 5 5 DC H3' H 1 4.795 0.005 26 . . . . B 14 DC H3' . 30116 1 109 . 2 2 5 5 DC H4' H 1 4.056 0.006 22 . . . . B 14 DC H4' . 30116 1 110 . 2 2 5 5 DC H5 H 1 5.497 0.003 20 . . . . B 14 DC H5 . 30116 1 111 . 2 2 5 5 DC H6 H 1 7.370 0.003 44 . . . . B 14 DC H6 . 30116 1 112 . 2 2 5 5 DC P P 31 -0.50 . . . . . . B 14 DC P . 30116 1 113 . 2 2 6 6 DG H1' H 1 5.593 0.002 24 . . . . B 15 DG H1' . 30116 1 114 . 2 2 6 6 DG H2' H 1 2.620 0.004 24 . . . . B 15 DG H2' . 30116 1 115 . 2 2 6 6 DG H2'' H 1 2.731 0.004 24 . . . . B 15 DG H2'' . 30116 1 116 . 2 2 6 6 DG H3' H 1 4.970 0.005 26 . . . . B 15 DG H3' . 30116 1 117 . 2 2 6 6 DG H4' H 1 4.321 0.005 22 . . . . B 15 DG H4' . 30116 1 118 . 2 2 6 6 DG H8 H 1 7.773 0.002 40 . . . . B 15 DG H8 . 30116 1 119 . 2 2 6 6 DG P P 31 -0.40 . . . . . . B 15 DG P . 30116 1 120 . 2 2 7 7 DG H1' H 1 5.677 0.001 24 . . . . B 16 DG H1' . 30116 1 121 . 2 2 7 7 DG H2' H 1 2.603 0.004 24 . . . . B 16 DG H2' . 30116 1 122 . 2 2 7 7 DG H2'' H 1 2.746 0.002 24 . . . . B 16 DG H2'' . 30116 1 123 . 2 2 7 7 DG H3' H 1 5.001 0.005 26 . . . . B 16 DG H3' . 30116 1 124 . 2 2 7 7 DG H4' H 1 4.377 0.003 21 . . . . B 16 DG H4' . 30116 1 125 . 2 2 7 7 DG H8 H 1 7.718 0.001 40 . . . . B 16 DG H8 . 30116 1 126 . 2 2 7 7 DG P P 31 -0.48 . . . . . . B 16 DG P . 30116 1 127 . 2 2 8 8 DA H1' H 1 6.278 0.002 32 . . . . B 17 DA H1' . 30116 1 128 . 2 2 8 8 DA H2 H 1 8.010 0.002 12 . . . . B 17 DA H2 . 30116 1 129 . 2 2 8 8 DA H2' H 1 2.631 0.004 28 . . . . B 17 DA H2' . 30116 1 130 . 2 2 8 8 DA H2'' H 1 2.891 0.003 28 . . . . B 17 DA H2'' . 30116 1 131 . 2 2 8 8 DA H3' H 1 4.975 0.004 30 . . . . B 17 DA H3' . 30116 1 132 . 2 2 8 8 DA H4' H 1 4.440 0.003 21 . . . . B 17 DA H4' . 30116 1 133 . 2 2 8 8 DA H8 H 1 8.178 0.002 48 . . . . B 17 DA H8 . 30116 1 134 . 2 2 8 8 DA P P 31 -0.48 . . . . . . B 17 DA P . 30116 1 135 . 2 2 9 9 DT H1' H 1 6.124 0.001 20 . . . . B 18 DT H1' . 30116 1 136 . 2 2 9 9 DT H2' H 1 2.139 0.003 20 . . . . B 18 DT H2' . 30116 1 137 . 2 2 9 9 DT H2'' H 1 2.139 0.003 20 . . . . B 18 DT H2'' . 30116 1 138 . 2 2 9 9 DT H3' H 1 4.513 0.002 20 . . . . B 18 DT H3' . 30116 1 139 . 2 2 9 9 DT H4' H 1 4.021 0.003 17 . . . . B 18 DT H4' . 30116 1 140 . 2 2 9 9 DT H6 H 1 7.225 0.001 40 . . . . B 18 DT H6 . 30116 1 141 . 2 2 9 9 DT H71 H 1 1.451 0.001 31 . . . . B 18 DT H71 . 30116 1 142 . 2 2 9 9 DT H72 H 1 1.451 0.001 31 . . . . B 18 DT H71 . 30116 1 143 . 2 2 9 9 DT H73 H 1 1.451 0.001 31 . . . . B 18 DT H71 . 30116 1 144 . 2 2 9 9 DT P P 31 -0.67 . . . . . . B 18 DT P . 30116 1 stop_ save_