################################### # 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 34516 _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 TOCSY' . . . 34516 1 2 '2D NOESY' . . . 34516 1 3 '2D 1H-13C HSQC' . . . 34516 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 11.416 0.002 . . . . . . A 1 DG H1 . 34516 1 2 . 1 . 1 1 1 DG H1' H 1 5.974 0.001 . . . . . . A 1 DG H1' . 34516 1 3 . 1 . 1 1 1 DG H2' H 1 2.712 0.001 . . . . . . A 1 DG H2' . 34516 1 4 . 1 . 1 1 1 DG H2'' H 1 2.216 0.001 . . . . . . A 1 DG H2'' . 34516 1 5 . 1 . 1 1 1 DG H3' H 1 4.798 0.001 . . . . . . A 1 DG H3' . 34516 1 6 . 1 . 1 1 1 DG H4' H 1 4.563 0.000 . . . . . . A 1 DG H4' . 34516 1 7 . 1 . 1 1 1 DG H5' H 1 3.936 0.003 . . . . . . A 1 DG H5' . 34516 1 8 . 1 . 1 1 1 DG H5'' H 1 3.886 0.001 . . . . . . A 1 DG H5'' . 34516 1 9 . 1 . 1 1 1 DG H8 H 1 7.826 0.001 . . . . . . A 1 DG H8 . 34516 1 10 . 1 . 1 1 1 DG C1' C 13 85.348 0.000 . . . . . . A 1 DG C1' . 34516 1 11 . 1 . 1 1 1 DG C5' C 13 64.645 0.005 . . . . . . A 1 DG C5' . 34516 1 12 . 1 . 1 1 1 DG C8 C 13 138.768 0.000 . . . . . . A 1 DG C8 . 34516 1 13 . 1 . 1 2 2 DG H1 H 1 11.091 0.002 . . . . . . A 2 DG H1 . 34516 1 14 . 1 . 1 2 2 DG H1' H 1 6.114 0.001 . . . . . . A 2 DG H1' . 34516 1 15 . 1 . 1 2 2 DG H2' H 1 2.936 0.001 . . . . . . A 2 DG H2' . 34516 1 16 . 1 . 1 2 2 DG H2'' H 1 2.606 0.000 . . . . . . A 2 DG H2'' . 34516 1 17 . 1 . 1 2 2 DG H3' H 1 5.033 0.000 . . . . . . A 2 DG H3' . 34516 1 18 . 1 . 1 2 2 DG H4' H 1 4.582 0.001 . . . . . . A 2 DG H4' . 34516 1 19 . 1 . 1 2 2 DG H5' H 1 4.290 0.000 . . . . . . A 2 DG H5' . 34516 1 20 . 1 . 1 2 2 DG H5'' H 1 4.226 0.000 . . . . . . A 2 DG H5'' . 34516 1 21 . 1 . 1 2 2 DG H8 H 1 7.740 0.000 . . . . . . A 2 DG H8 . 34516 1 22 . 1 . 1 2 2 DG H21 H 1 6.721 0.000 . . . . . . A 2 DG H21 . 34516 1 23 . 1 . 1 2 2 DG C1' C 13 84.584 0.000 . . . . . . A 2 DG C1' . 34516 1 24 . 1 . 1 3 3 DG H1 H 1 10.966 0.002 . . . . . . A 3 DG H1 . 34516 1 25 . 1 . 1 3 3 DG H1' H 1 6.388 0.002 . . . . . . A 3 DG H1' . 34516 1 26 . 1 . 1 3 3 DG H2' H 1 2.523 0.000 . . . . . . A 3 DG H2' . 34516 1 27 . 1 . 1 3 3 DG H2'' H 1 2.741 0.000 . . . . . . A 3 DG H2'' . 34516 1 28 . 1 . 1 3 3 DG H3' H 1 5.120 0.001 . . . . . . A 3 DG H3' . 34516 1 29 . 1 . 1 3 3 DG H4' H 1 4.603 0.002 . . . . . . A 3 DG H4' . 34516 1 30 . 1 . 1 3 3 DG H5' H 1 4.110 0.000 . . . . . . A 3 DG H5' . 34516 1 31 . 1 . 1 3 3 DG H8 H 1 7.776 0.001 . . . . . . A 3 DG H8 . 34516 1 32 . 1 . 1 3 3 DG C8 C 13 137.890 0.000 . . . . . . A 3 DG C8 . 34516 1 33 . 1 . 1 4 4 DT H1' H 1 6.533 0.000 . . . . . . A 4 DT H1' . 34516 1 34 . 1 . 1 5 5 DG H1 H 1 11.212 0.002 . . . . . . A 5 DG H1 . 34516 1 35 . 1 . 1 5 5 DG H1' H 1 6.233 0.003 . . . . . . A 5 DG H1' . 34516 1 36 . 1 . 1 5 5 DG H2' H 1 2.180 0.002 . . . . . . A 5 DG H2' . 34516 1 37 . 1 . 1 5 5 DG H2'' H 1 2.784 0.002 . . . . . . A 5 DG H2'' . 34516 1 38 . 1 . 1 5 5 DG H3' H 1 5.175 0.001 . . . . . . A 5 DG H3' . 34516 1 39 . 1 . 1 5 5 DG H4' H 1 4.564 0.002 . . . . . . A 5 DG H4' . 34516 1 40 . 1 . 1 5 5 DG H5' H 1 4.338 0.000 . . . . . . A 5 DG H5' . 34516 1 41 . 1 . 1 5 5 DG H5'' H 1 4.401 0.001 . . . . . . A 5 DG H5'' . 34516 1 42 . 1 . 1 5 5 DG H8 H 1 7.866 0.000 . . . . . . A 5 DG H8 . 34516 1 43 . 1 . 1 5 5 DG C1' C 13 86.413 0.000 . . . . . . A 5 DG C1' . 34516 1 44 . 1 . 1 6 6 DG H1 H 1 11.306 0.006 . . . . . . A 6 DG H1 . 34516 1 45 . 1 . 1 6 6 DG H1' H 1 5.983 0.001 . . . . . . A 6 DG H1' . 34516 1 46 . 1 . 1 6 6 DG H2' H 1 2.601 0.000 . . . . . . A 6 DG H2' . 34516 1 47 . 1 . 1 6 6 DG H2'' H 1 2.692 0.003 . . . . . . A 6 DG H2'' . 34516 1 48 . 1 . 1 6 6 DG H3' H 1 5.010 0.001 . . . . . . A 6 DG H3' . 34516 1 49 . 1 . 1 6 6 DG H4' H 1 4.550 0.005 . . . . . . A 6 DG H4' . 34516 1 50 . 1 . 1 6 6 DG H5' H 1 4.334 0.000 . . . . . . A 6 DG H5' . 34516 1 51 . 1 . 1 6 6 DG H5'' H 1 4.224 0.000 . . . . . . A 6 DG H5'' . 34516 1 52 . 1 . 1 6 6 DG H8 H 1 7.800 0.000 . . . . . . A 6 DG H8 . 34516 1 53 . 1 . 1 6 6 DG C1' C 13 83.700 0.000 . . . . . . A 6 DG C1' . 34516 1 54 . 1 . 1 6 6 DG C3' C 13 79.327 0.000 . . . . . . A 6 DG C3' . 34516 1 55 . 1 . 1 6 6 DG C8 C 13 138.341 0.000 . . . . . . A 6 DG C8 . 34516 1 56 . 1 . 1 7 7 DG H1 H 1 11.269 0.002 . . . . . . A 7 DG H1 . 34516 1 57 . 1 . 1 7 7 DG H1' H 1 6.131 0.000 . . . . . . A 7 DG H1' . 34516 1 58 . 1 . 1 7 7 DG H2' H 1 2.342 0.000 . . . . . . A 7 DG H2' . 34516 1 59 . 1 . 1 7 7 DG H2'' H 1 2.409 0.000 . . . . . . A 7 DG H2'' . 34516 1 60 . 1 . 1 7 7 DG H3' H 1 4.841 0.000 . . . . . . A 7 DG H3' . 34516 1 61 . 1 . 1 7 7 DG H4' H 1 4.492 0.000 . . . . . . A 7 DG H4' . 34516 1 62 . 1 . 1 7 7 DG H8 H 1 7.603 0.001 . . . . . . A 7 DG H8 . 34516 1 63 . 1 . 1 10 10 DG H1 H 1 11.316 0.003 . . . . . . A 10 DG H1 . 34516 1 64 . 1 . 1 10 10 DG H1' H 1 6.004 0.000 . . . . . . A 10 DG H1' . 34516 1 65 . 1 . 1 10 10 DG H8 H 1 7.867 0.000 . . . . . . A 10 DG H8 . 34516 1 66 . 1 . 1 11 11 DG H1 H 1 11.101 0.001 . . . . . . A 11 DG H1 . 34516 1 67 . 1 . 1 11 11 DG H1' H 1 6.147 0.001 . . . . . . A 11 DG H1' . 34516 1 68 . 1 . 1 11 11 DG H2' H 1 2.757 0.000 . . . . . . A 11 DG H2' . 34516 1 69 . 1 . 1 11 11 DG H2'' H 1 2.951 0.000 . . . . . . A 11 DG H2'' . 34516 1 70 . 1 . 1 11 11 DG H3' H 1 5.063 0.000 . . . . . . A 11 DG H3' . 34516 1 71 . 1 . 1 11 11 DG H4' H 1 4.582 0.000 . . . . . . A 11 DG H4' . 34516 1 72 . 1 . 1 11 11 DG H5' H 1 4.290 0.000 . . . . . . A 11 DG H5' . 34516 1 73 . 1 . 1 11 11 DG H5'' H 1 4.229 0.000 . . . . . . A 11 DG H5'' . 34516 1 74 . 1 . 1 11 11 DG H8 H 1 7.897 0.001 . . . . . . A 11 DG H8 . 34516 1 75 . 1 . 1 11 11 DG H21 H 1 6.603 0.000 . . . . . . A 11 DG H21 . 34516 1 76 . 1 . 1 11 11 DG C1' C 13 84.346 0.000 . . . . . . A 11 DG C1' . 34516 1 77 . 1 . 1 12 12 DG H1 H 1 11.162 0.001 . . . . . . A 12 DG H1 . 34516 1 78 . 1 . 1 12 12 DG H1' H 1 6.377 0.001 . . . . . . A 12 DG H1' . 34516 1 79 . 1 . 1 12 12 DG H2' H 1 2.514 0.000 . . . . . . A 12 DG H2' . 34516 1 80 . 1 . 1 12 12 DG H2'' H 1 2.709 0.000 . . . . . . A 12 DG H2'' . 34516 1 81 . 1 . 1 12 12 DG H3' H 1 5.126 0.005 . . . . . . A 12 DG H3' . 34516 1 82 . 1 . 1 12 12 DG H4' H 1 4.587 0.000 . . . . . . A 12 DG H4' . 34516 1 83 . 1 . 1 12 12 DG H8 H 1 7.766 0.000 . . . . . . A 12 DG H8 . 34516 1 84 . 1 . 1 12 12 DG C1' C 13 84.656 0.000 . . . . . . A 12 DG C1' . 34516 1 85 . 1 . 1 12 12 DG C3' C 13 80.552 0.000 . . . . . . A 12 DG C3' . 34516 1 86 . 1 . 1 12 12 DG C8 C 13 138.019 0.000 . . . . . . A 12 DG C8 . 34516 1 87 . 1 . 1 13 13 DT H1' H 1 6.532 0.000 . . . . . . A 13 DT H1' . 34516 1 88 . 1 . 1 13 13 DT H2' H 1 2.748 0.001 . . . . . . A 13 DT H2' . 34516 1 89 . 1 . 1 13 13 DT H2'' H 1 2.509 0.002 . . . . . . A 13 DT H2'' . 34516 1 90 . 1 . 1 13 13 DT H3' H 1 5.102 0.000 . . . . . . A 13 DT H3' . 34516 1 91 . 1 . 1 13 13 DT H4' H 1 4.577 0.005 . . . . . . A 13 DT H4' . 34516 1 92 . 1 . 1 13 13 DT H5' H 1 4.341 0.002 . . . . . . A 13 DT H5' . 34516 1 93 . 1 . 1 13 13 DT H5'' H 1 4.279 0.000 . . . . . . A 13 DT H5'' . 34516 1 94 . 1 . 1 13 13 DT H6 H 1 7.830 0.000 . . . . . . A 13 DT H6 . 34516 1 95 . 1 . 1 13 13 DT H71 H 1 1.990 0.001 . . . . . . A 13 DT H71 . 34516 1 96 . 1 . 1 13 13 DT C1' C 13 87.663 0.000 . . . . . . A 13 DT C1' . 34516 1 97 . 1 . 1 13 13 DT C3' C 13 78.199 0.000 . . . . . . A 13 DT C3' . 34516 1 98 . 1 . 1 13 13 DT C4' C 13 87.409 0.000 . . . . . . A 13 DT C4' . 34516 1 99 . 1 . 1 13 13 DT C5' C 13 67.793 0.003 . . . . . . A 13 DT C5' . 34516 1 100 . 1 . 1 13 13 DT C6 C 13 139.920 0.000 . . . . . . A 13 DT C6 . 34516 1 101 . 1 . 1 14 14 DG H1 H 1 11.096 0.002 . . . . . . A 14 DG H1 . 34516 1 102 . 1 . 1 14 14 DG H1' H 1 6.201 0.003 . . . . . . A 14 DG H1' . 34516 1 103 . 1 . 1 14 14 DG H2' H 1 2.198 0.004 . . . . . . A 14 DG H2' . 34516 1 104 . 1 . 1 14 14 DG H2'' H 1 2.721 0.002 . . . . . . A 14 DG H2'' . 34516 1 105 . 1 . 1 14 14 DG H3' H 1 5.180 0.002 . . . . . . A 14 DG H3' . 34516 1 106 . 1 . 1 14 14 DG H4' H 1 4.547 0.003 . . . . . . A 14 DG H4' . 34516 1 107 . 1 . 1 14 14 DG H5' H 1 4.335 0.000 . . . . . . A 14 DG H5' . 34516 1 108 . 1 . 1 14 14 DG H5'' H 1 4.227 0.000 . . . . . . A 14 DG H5'' . 34516 1 109 . 1 . 1 14 14 DG H8 H 1 7.890 0.003 . . . . . . A 14 DG H8 . 34516 1 110 . 1 . 1 14 14 DG C1' C 13 86.349 0.000 . . . . . . A 14 DG C1' . 34516 1 111 . 1 . 1 14 14 DG C3' C 13 80.948 0.000 . . . . . . A 14 DG C3' . 34516 1 112 . 1 . 1 15 15 DG H1 H 1 11.041 0.001 . . . . . . A 15 DG H1 . 34516 1 113 . 1 . 1 15 15 DG H1' H 1 5.946 0.000 . . . . . . A 15 DG H1' . 34516 1 114 . 1 . 1 15 15 DG H2' H 1 2.779 0.000 . . . . . . A 15 DG H2' . 34516 1 115 . 1 . 1 15 15 DG H2'' H 1 2.612 0.000 . . . . . . A 15 DG H2'' . 34516 1 116 . 1 . 1 15 15 DG H3' H 1 5.044 0.000 . . . . . . A 15 DG H3' . 34516 1 117 . 1 . 1 15 15 DG H4' H 1 4.522 0.003 . . . . . . A 15 DG H4' . 34516 1 118 . 1 . 1 15 15 DG H5' H 1 4.303 0.000 . . . . . . A 15 DG H5' . 34516 1 119 . 1 . 1 15 15 DG H5'' H 1 4.184 0.000 . . . . . . A 15 DG H5'' . 34516 1 120 . 1 . 1 15 15 DG H8 H 1 7.792 0.001 . . . . . . A 15 DG H8 . 34516 1 121 . 1 . 1 15 15 DG H21 H 1 5.951 0.000 . . . . . . A 15 DG H21 . 34516 1 122 . 1 . 1 15 15 DG C1' C 13 83.797 0.000 . . . . . . A 15 DG C1' . 34516 1 123 . 1 . 1 15 15 DG C4' C 13 87.305 0.000 . . . . . . A 15 DG C4' . 34516 1 124 . 1 . 1 15 15 DG C8 C 13 138.164 0.000 . . . . . . A 15 DG C8 . 34516 1 125 . 1 . 1 16 16 DG H1 H 1 10.729 0.000 . . . . . . A 16 DG H1 . 34516 1 126 . 1 . 1 16 16 DG H1' H 1 5.908 0.001 . . . . . . A 16 DG H1' . 34516 1 127 . 1 . 1 16 16 DG H2' H 1 2.689 0.002 . . . . . . A 16 DG H2' . 34516 1 128 . 1 . 1 16 16 DG H2'' H 1 2.380 0.002 . . . . . . A 16 DG H2'' . 34516 1 129 . 1 . 1 16 16 DG H3' H 1 4.950 0.001 . . . . . . A 16 DG H3' . 34516 1 130 . 1 . 1 16 16 DG H4' H 1 4.388 0.003 . . . . . . A 16 DG H4' . 34516 1 131 . 1 . 1 16 16 DG H5' H 1 4.110 0.005 . . . . . . A 16 DG H5' . 34516 1 132 . 1 . 1 16 16 DG H5'' H 1 4.241 0.002 . . . . . . A 16 DG H5'' . 34516 1 133 . 1 . 1 16 16 DG H8 H 1 7.407 0.001 . . . . . . A 16 DG H8 . 34516 1 134 . 1 . 1 16 16 DG C1' C 13 84.076 0.000 . . . . . . A 16 DG C1' . 34516 1 135 . 1 . 1 16 16 DG C3' C 13 79.438 0.000 . . . . . . A 16 DG C3' . 34516 1 136 . 1 . 1 16 16 DG C4' C 13 87.076 0.005 . . . . . . A 16 DG C4' . 34516 1 137 . 1 . 1 16 16 DG C5 C 13 116.606 0.000 . . . . . . A 16 DG C5 . 34516 1 138 . 1 . 1 16 16 DG C5' C 13 68.807 0.000 . . . . . . A 16 DG C5' . 34516 1 139 . 1 . 1 17 17 DA H1' H 1 6.085 0.001 . . . . . . A 17 DA H1' . 34516 1 140 . 1 . 1 17 17 DA H2 H 1 7.495 0.001 . . . . . . A 17 DA H2 . 34516 1 141 . 1 . 1 17 17 DA H2' H 1 2.441 0.003 . . . . . . A 17 DA H2' . 34516 1 142 . 1 . 1 17 17 DA H2'' H 1 2.325 0.002 . . . . . . A 17 DA H2'' . 34516 1 143 . 1 . 1 17 17 DA H3' H 1 4.635 0.000 . . . . . . A 17 DA H3' . 34516 1 144 . 1 . 1 17 17 DA H4' H 1 4.138 0.003 . . . . . . A 17 DA H4' . 34516 1 145 . 1 . 1 17 17 DA H5' H 1 4.233 0.000 . . . . . . A 17 DA H5' . 34516 1 146 . 1 . 1 17 17 DA H5'' H 1 4.132 0.000 . . . . . . A 17 DA H5'' . 34516 1 147 . 1 . 1 17 17 DA H8 H 1 8.025 0.000 . . . . . . A 17 DA H8 . 34516 1 148 . 1 . 1 17 17 DA C1' C 13 84.830 0.000 . . . . . . A 17 DA C1' . 34516 1 149 . 1 . 1 17 17 DA C2 C 13 154.785 0.000 . . . . . . A 17 DA C2 . 34516 1 150 . 1 . 1 17 17 DA C3' C 13 71.993 0.006 . . . . . . A 17 DA C3' . 34516 1 151 . 1 . 1 17 17 DA C4' C 13 87.296 0.005 . . . . . . A 17 DA C4' . 34516 1 152 . 1 . 1 17 17 DA C5' C 13 67.019 0.003 . . . . . . A 17 DA C5' . 34516 1 153 . 1 . 1 17 17 DA C8 C 13 141.719 0.014 . . . . . . A 17 DA C8 . 34516 1 stop_ save_