################################### # 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 34599 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34599 1 2 '2D 1H-1H TOCSY' . . . 34599 1 3 '2D 1H-1H COSY' . . . 34599 1 4 '2D 1H-1H NOESY' . . . 34599 1 5 '2D 1H-1H TOCSY' . . . 34599 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 DC H1' H 1 5.837 0.044 . . . . . . A 1 DC H1' . 34599 1 2 . 1 . 1 1 1 DC H2' H 1 2.524 0.024 . . . . . . A 1 DC H2' . 34599 1 3 . 1 . 1 1 1 DC H2'' H 1 2.671 0.005 . . . . . . A 1 DC H2'' . 34599 1 4 . 1 . 1 1 1 DC H3' H 1 4.671 0.011 . . . . . . A 1 DC H3' . 34599 1 5 . 1 . 1 1 1 DC H4' H 1 4.180 0.005 . . . . . . A 1 DC H4' . 34599 1 6 . 1 . 1 1 1 DC H5 H 1 6.048 0.012 . . . . . . A 1 DC H5 . 34599 1 7 . 1 . 1 1 1 DC H5' H 1 3.897 0.003 . . . . . . A 1 DC H5' . 34599 1 8 . 1 . 1 1 1 DC H5'' H 1 3.974 0.000 . . . . . . A 1 DC H5'' . 34599 1 9 . 1 . 1 1 1 DC H6 H 1 8.046 0.005 . . . . . . A 1 DC H6 . 34599 1 10 . 1 . 1 1 1 DC H41 H 1 8.337 0.005 . . . . . . A 1 DC H41 . 34599 1 11 . 1 . 1 1 1 DC H42 H 1 7.295 0.003 . . . . . . A 1 DC H42 . 34599 1 12 . 1 . 1 2 2 DT H1' H 1 6.151 0.012 . . . . . . A 2 DT H1' . 34599 1 13 . 1 . 1 2 2 DT H2' H 1 2.476 0.009 . . . . . . A 2 DT H2' . 34599 1 14 . 1 . 1 2 2 DT H2'' H 1 2.784 0.014 . . . . . . A 2 DT H2'' . 34599 1 15 . 1 . 1 2 2 DT H3 H 1 13.932 0.005 . . . . . . A 2 DT H3 . 34599 1 16 . 1 . 1 2 2 DT H3' H 1 4.997 0.003 . . . . . . A 2 DT H3' . 34599 1 17 . 1 . 1 2 2 DT H4' H 1 4.305 0.060 . . . . . . A 2 DT H4' . 34599 1 18 . 1 . 1 2 2 DT H6 H 1 7.865 0.026 . . . . . . A 2 DT H6 . 34599 1 19 . 1 . 1 2 2 DT H71 H 1 1.759 0.014 . 1 . . . . A 2 DT H71 . 34599 1 20 . 1 . 1 2 2 DT H72 H 1 1.759 0.014 . 1 . . . . A 2 DT H72 . 34599 1 21 . 1 . 1 2 2 DT H73 H 1 1.759 0.014 . 1 . . . . A 2 DT H73 . 34599 1 22 . 1 . 1 3 3 DA H1' H 1 6.210 0.007 . . . . . . A 3 DA H1' . 34599 1 23 . 1 . 1 3 3 DA H2 H 1 7.153 0.008 . . . . . . A 3 DA H2 . 34599 1 24 . 1 . 1 3 3 DA H2' H 1 2.667 0.007 . . . . . . A 3 DA H2' . 34599 1 25 . 1 . 1 3 3 DA H2'' H 1 2.857 0.010 . . . . . . A 3 DA H2'' . 34599 1 26 . 1 . 1 3 3 DA H3' H 1 5.030 0.009 . . . . . . A 3 DA H3' . 34599 1 27 . 1 . 1 3 3 DA H4' H 1 4.442 0.005 . . . . . . A 3 DA H4' . 34599 1 28 . 1 . 1 3 3 DA H5' H 1 4.224 0.000 . . . . . . A 3 DA H5' . 34599 1 29 . 1 . 1 3 3 DA H5'' H 1 4.284 0.000 . . . . . . A 3 DA H5'' . 34599 1 30 . 1 . 1 3 3 DA H8 H 1 8.270 0.025 . . . . . . A 3 DA H8 . 34599 1 31 . 1 . 1 3 3 DA H61 H 1 6.226 0.007 . . . . . . A 3 DA H61 . 34599 1 32 . 1 . 1 3 3 DA H62 H 1 8.018 0.003 . . . . . . A 3 DA H62 . 34599 1 33 . 1 . 1 4 4 DC H1' H 1 5.759 0.006 . . . . . . A 4 DC H1' . 34599 1 34 . 1 . 1 4 4 DC H2' H 1 2.170 0.010 . . . . . . A 4 DC H2' . 34599 1 35 . 1 . 1 4 4 DC H2'' H 1 2.485 0.003 . . . . . . A 4 DC H2'' . 34599 1 36 . 1 . 1 4 4 DC H3' H 1 4.803 0.014 . . . . . . A 4 DC H3' . 34599 1 37 . 1 . 1 4 4 DC H4' H 1 4.210 0.008 . . . . . . A 4 DC H4' . 34599 1 38 . 1 . 1 4 4 DC H5 H 1 5.275 0.006 . . . . . . A 4 DC H5 . 34599 1 39 . 1 . 1 4 4 DC H6 H 1 7.352 0.011 . . . . . . A 4 DC H6 . 34599 1 40 . 1 . 1 4 4 DC H41 H 1 8.233 0.005 . . . . . . A 4 DC H41 . 34599 1 41 . 1 . 1 4 4 DC H42 H 1 6.828 0.004 . . . . . . A 4 DC H42 . 34599 1 42 . 1 . 1 5 5 DA H1' H 1 6.197 0.009 . . . . . . A 5 DA H1' . 34599 1 43 . 1 . 1 5 5 DA H2 H 1 7.524 0.004 . . . . . . A 5 DA H2 . 34599 1 44 . 1 . 1 5 5 DA H2' H 1 2.601 0.008 . . . . . . A 5 DA H2' . 34599 1 45 . 1 . 1 5 5 DA H2'' H 1 2.830 0.009 . . . . . . A 5 DA H2'' . 34599 1 46 . 1 . 1 5 5 DA H3' H 1 4.957 0.011 . . . . . . A 5 DA H3' . 34599 1 47 . 1 . 1 5 5 DA H4' H 1 4.383 0.001 . . . . . . A 5 DA H4' . 34599 1 48 . 1 . 1 5 5 DA H8 H 1 8.073 0.014 . . . . . . A 5 DA H8 . 34599 1 49 . 1 . 1 6 6 DC H1' H 1 5.781 0.007 . . . . . . A 6 DC H1' . 34599 1 50 . 1 . 1 6 6 DC H2' H 1 2.438 0.012 . . . . . . A 6 DC H2' . 34599 1 51 . 1 . 1 6 6 DC H2'' H 1 2.133 0.015 . . . . . . A 6 DC H2'' . 34599 1 52 . 1 . 1 6 6 DC H3' H 1 4.791 0.011 . . . . . . A 6 DC H3' . 34599 1 53 . 1 . 1 6 6 DC H4' H 1 4.168 0.010 . . . . . . A 6 DC H4' . 34599 1 54 . 1 . 1 6 6 DC H5 H 1 5.172 0.005 . . . . . . A 6 DC H5 . 34599 1 55 . 1 . 1 6 6 DC H6 H 1 7.247 0.013 . . . . . . A 6 DC H6 . 34599 1 56 . 1 . 1 6 6 DC H41 H 1 8.172 0.004 . . . . . . A 6 DC H41 . 34599 1 57 . 1 . 1 6 6 DC H42 H 1 6.566 0.004 . . . . . . A 6 DC H42 . 34599 1 58 . 1 . 1 7 7 DG H1 H 1 12.724 0.009 . . . . . . A 7 DG H1 . 34599 1 59 . 1 . 1 7 7 DG H1' H 1 5.925 0.009 . . . . . . A 7 DG H1' . 34599 1 60 . 1 . 1 7 7 DG H2' H 1 2.543 0.018 . . . . . . A 7 DG H2' . 34599 1 61 . 1 . 1 7 7 DG H2'' H 1 2.726 0.012 . . . . . . A 7 DG H2'' . 34599 1 62 . 1 . 1 7 7 DG H3' H 1 4.907 0.011 . . . . . . A 7 DG H3' . 34599 1 63 . 1 . 1 7 7 DG H4' H 1 4.299 0.086 . . . . . . A 7 DG H4' . 34599 1 64 . 1 . 1 7 7 DG H8 H 1 7.594 0.015 . . . . . . A 7 DG H8 . 34599 1 65 . 1 . 1 8 8 DG H1' H 1 6.182 0.003 . . . . . . A 8 DG H1' . 34599 1 66 . 1 . 1 8 8 DG H2' H 1 2.383 0.005 . . . . . . A 8 DG H2' . 34599 1 67 . 1 . 1 8 8 DG H3' H 1 4.615 0.009 . . . . . . A 8 DG H3' . 34599 1 68 . 1 . 1 8 8 DG H4' H 1 4.238 0.011 . . . . . . A 8 DG H4' . 34599 1 69 . 1 . 1 8 8 DG H8 H 1 7.589 0.009 . . . . . . A 8 DG H8 . 34599 1 70 . 2 . 2 1 1 C H1' H 1 5.500 0.037 . . . . . . B 9 C H1' . 34599 1 71 . 2 . 2 1 1 C H2' H 1 4.457 0.044 . . . . . . B 9 C H2' . 34599 1 72 . 2 . 2 1 1 C H3' H 1 4.314 0.003 . . . . . . B 9 C H3' . 34599 1 73 . 2 . 2 1 1 C H5 H 1 5.929 0.022 . . . . . . B 9 C H5 . 34599 1 74 . 2 . 2 1 1 C H5' H 1 4.072 0.000 . . . . . . B 9 C H5' . 34599 1 75 . 2 . 2 1 1 C H5'' H 1 3.917 0.000 . . . . . . B 9 C H5'' . 34599 1 76 . 2 . 2 1 1 C H6 H 1 8.060 0.009 . . . . . . B 9 C H6 . 34599 1 77 . 2 . 2 1 1 C H41 H 1 8.126 0.004 . . . . . . B 9 C H41 . 34599 1 78 . 2 . 2 1 1 C H42 H 1 7.029 0.003 . . . . . . B 9 C H42 . 34599 1 79 . 2 . 2 2 2 C H1' H 1 5.530 0.000 . . . . . . B 10 C H1' . 34599 1 80 . 2 . 2 2 2 C H2' H 1 4.603 0.068 . . . . . . B 10 C H2' . 34599 1 81 . 2 . 2 2 2 C H3' H 1 4.595 0.027 . . . . . . B 10 C H3' . 34599 1 82 . 2 . 2 2 2 C H5 H 1 5.629 0.017 . . . . . . B 10 C H5 . 34599 1 83 . 2 . 2 2 2 C H6 H 1 7.920 0.005 . . . . . . B 10 C H6 . 34599 1 84 . 2 . 2 2 2 C H41 H 1 8.408 0.014 . . . . . . B 10 C H41 . 34599 1 85 . 2 . 2 2 2 C H42 H 1 6.912 0.004 . . . . . . B 10 C H42 . 34599 1 86 . 2 . 2 3 3 G H1 H 1 12.977 0.006 . . . . . . B 11 G H1 . 34599 1 87 . 2 . 2 3 3 G H1' H 1 5.684 0.004 . . . . . . B 11 G H1' . 34599 1 88 . 2 . 2 3 3 G H2' H 1 4.532 0.013 . . . . . . B 11 G H2' . 34599 1 89 . 2 . 2 3 3 G H3' H 1 4.690 0.002 . . . . . . B 11 G H3' . 34599 1 90 . 2 . 2 3 3 G H8 H 1 7.687 0.010 . . . . . . B 11 G H8 . 34599 1 91 . 2 . 2 4 4 U H1' H 1 5.483 0.005 . . . . . . B 12 U H1' . 34599 1 92 . 2 . 2 4 4 U H2' H 1 4.593 0.095 . . . . . . B 12 U H2' . 34599 1 93 . 2 . 2 4 4 U H3 H 1 13.429 0.007 . . . . . . B 12 U H3 . 34599 1 94 . 2 . 2 4 4 U H3' H 1 4.728 0.000 . . . . . . B 12 U H3' . 34599 1 95 . 2 . 2 4 4 U H5 H 1 5.160 0.006 . . . . . . B 12 U H5 . 34599 1 96 . 2 . 2 4 4 U H6 H 1 7.742 0.014 . . . . . . B 12 U H6 . 34599 1 97 . 2 . 2 5 5 G H1 H 1 12.602 0.007 . . . . . . B 13 G H1 . 34599 1 98 . 2 . 2 5 5 G H1' H 1 5.737 0.006 . . . . . . B 13 G H1' . 34599 1 99 . 2 . 2 5 5 G H2' H 1 4.493 0.007 . . . . . . B 13 G H2' . 34599 1 100 . 2 . 2 5 5 G H3' H 1 4.776 0.000 . . . . . . B 13 G H3' . 34599 1 101 . 2 . 2 5 5 G H8 H 1 7.725 0.010 . . . . . . B 13 G H8 . 34599 1 102 . 2 . 2 5 5 G H21 H 1 5.552 0.002 . . . . . . B 13 G H21 . 34599 1 103 . 2 . 2 5 5 G H22 H 1 7.614 0.001 . . . . . . B 13 G H22 . 34599 1 104 . 2 . 2 6 6 U H1' H 1 5.410 0.005 . . . . . . B 14 U H1' . 34599 1 105 . 2 . 2 6 6 U H2' H 1 4.544 0.023 . . . . . . B 14 U H2' . 34599 1 106 . 2 . 2 6 6 U H3 H 1 13.476 0.005 . . . . . . B 14 U H3 . 34599 1 107 . 2 . 2 6 6 U H5 H 1 5.189 0.005 . . . . . . B 14 U H5 . 34599 1 108 . 2 . 2 6 6 U H6 H 1 7.811 0.023 . . . . . . B 14 U H6 . 34599 1 109 . 2 . 2 7 7 A H1' H 1 5.994 0.013 . . . . . . B 15 A H1' . 34599 1 110 . 2 . 2 7 7 A H2 H 1 7.086 0.008 . . . . . . B 15 A H2 . 34599 1 111 . 2 . 2 7 7 A H2' H 1 4.596 0.150 . . . . . . B 15 A H2' . 34599 1 112 . 2 . 2 7 7 A H3' H 1 4.696 0.002 . . . . . . B 15 A H3' . 34599 1 113 . 2 . 2 7 7 A H4' H 1 4.574 0.000 . . . . . . B 15 A H4' . 34599 1 114 . 2 . 2 7 7 A H8 H 1 8.098 0.011 . . . . . . B 15 A H8 . 34599 1 115 . 2 . 2 7 7 A H61 H 1 6.609 0.001 . . . . . . B 15 A H61 . 34599 1 116 . 2 . 2 7 7 A H62 H 1 7.985 0.010 . . . . . . B 15 A H62 . 34599 1 117 . 2 . 2 8 8 G H1' H 1 5.760 0.016 . . . . . . B 16 G H1' . 34599 1 118 . 2 . 2 8 8 G H2' H 1 4.264 0.000 . . . . . . B 16 G H2' . 34599 1 119 . 2 . 2 8 8 G H4' H 1 4.460 0.000 . . . . . . B 16 G H4' . 34599 1 120 . 2 . 2 8 8 G H5'' H 1 3.920 0.000 . . . . . . B 16 G H5'' . 34599 1 121 . 2 . 2 8 8 G H8 H 1 7.444 0.002 . . . . . . B 16 G H8 . 34599 1 stop_ save_