################################### # 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 34942 _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 NOESY' . . . 34942 1 2 '2D NOESY' . . . 34942 1 3 '2D 1H-1H COSY' . . . 34942 1 4 '2D 1H-1H TOCSY' . . . 34942 1 5 '2D 1H-31P HPCOSY' . . . 34942 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 7GU H1' H 1 5.883 0.026 . 1 . . . . A 1 7GU H1' . 34942 1 2 . 1 . 1 1 1 7GU H2' H 1 1.993 0.026 . 1 . . . . A 1 7GU H2' . 34942 1 3 . 1 . 1 1 1 7GU H2'' H 1 2.444 0.028 . 1 . . . . A 1 7GU H2'' . 34942 1 4 . 1 . 1 1 1 7GU H3' H 1 4.685 0.027 . 1 . . . . A 1 7GU H3' . 34942 1 5 . 1 . 1 1 1 7GU H4' H 1 4.039 0.027 . 1 . . . . A 1 7GU H4' . 34942 1 6 . 1 . 1 1 1 7GU H7 H 1 6.208 0.027 . 1 . . . . A 1 7GU H7 . 34942 1 7 . 1 . 1 1 1 7GU H8 H 1 6.578 0.027 . 1 . . . . A 1 7GU H8 . 34942 1 8 . 1 . 1 2 2 7GU H1' H 1 5.033 0.027 . 1 . . . . A 2 7GU H1' . 34942 1 9 . 1 . 1 2 2 7GU H2' H 1 2.367 0.026 . 1 . . . . A 2 7GU H2' . 34942 1 10 . 1 . 1 2 2 7GU H3' H 1 4.837 0.026 . 1 . . . . A 2 7GU H3' . 34942 1 11 . 1 . 1 2 2 7GU H4' H 1 4.146 0.030 . 1 . . . . A 2 7GU H4' . 34942 1 12 . 1 . 1 2 2 7GU H7 H 1 6.115 0.025 . 1 . . . . A 2 7GU H7 . 34942 1 13 . 1 . 1 2 2 7GU H8 H 1 6.724 0.027 . 1 . . . . A 2 7GU H8 . 34942 1 14 . 1 . 1 2 2 7GU P P 31 -2.373 0.001 . 1 . . . . A 2 7GU P . 34942 1 15 . 1 . 1 3 3 7DA H1 H 1 4.962 0.027 . 1 . . . . A 3 7DA H1 . 34942 1 16 . 1 . 1 3 3 7DA H1' H 1 6.386 0.026 . 1 . . . . A 3 7DA H1' . 34942 1 17 . 1 . 1 3 3 7DA H2 H 1 7.861 0.027 . 1 . . . . A 3 7DA H2 . 34942 1 18 . 1 . 1 3 3 7DA H2' H 1 2.646 0.024 . 1 . . . . A 3 7DA H2' . 34942 1 19 . 1 . 1 3 3 7DA H2'' H 1 2.703 0.029 . 1 . . . . A 3 7DA H2'' . 34942 1 20 . 1 . 1 3 3 7DA H4' H 1 4.439 0.028 . 1 . . . . A 3 7DA H4' . 34942 1 21 . 1 . 1 3 3 7DA H7 H 1 6.113 0.028 . 1 . . . . A 3 7DA H7 . 34942 1 22 . 1 . 1 3 3 7DA H8 H 1 7.340 0.027 . 1 . . . . A 3 7DA H8 . 34942 1 23 . 1 . 1 3 3 7DA P P 31 -1.784 0.001 . 1 . . . . A 3 7DA P . 34942 1 24 . 1 . 1 4 4 DC H1' H 1 5.769 0.025 . 1 . . . . A 4 DC H1' . 34942 1 25 . 1 . 1 4 4 DC H2' H 1 1.605 0.024 . 1 . . . . A 4 DC H2' . 34942 1 26 . 1 . 1 4 4 DC H2'' H 1 2.515 0.027 . 1 . . . . A 4 DC H2'' . 34942 1 27 . 1 . 1 4 4 DC H3' H 1 4.643 0.027 . 1 . . . . A 4 DC H3' . 34942 1 28 . 1 . 1 4 4 DC H4' H 1 4.049 0.025 . 1 . . . . A 4 DC H4' . 34942 1 29 . 1 . 1 4 4 DC H5 H 1 5.125 0.026 . 1 . . . . A 4 DC H5 . 34942 1 30 . 1 . 1 4 4 DC H6 H 1 6.877 0.027 . 1 . . . . A 4 DC H6 . 34942 1 31 . 1 . 1 4 4 DC P P 31 -2.972 0.001 . 1 . . . . A 4 DC P . 34942 1 32 . 1 . 1 5 5 DT H1' H 1 5.986 0.028 . 1 . . . . A 5 DT H1' . 34942 1 33 . 1 . 1 5 5 DT H2' H 1 2.088 0.027 . 1 . . . . A 5 DT H2' . 34942 1 34 . 1 . 1 5 5 DT H2'' H 1 2.359 0.026 . 1 . . . . A 5 DT H2'' . 34942 1 35 . 1 . 1 5 5 DT H3' H 1 4.769 0.028 . 1 . . . . A 5 DT H3' . 34942 1 36 . 1 . 1 5 5 DT H4' H 1 4.100 0.028 . 1 . . . . A 5 DT H4' . 34942 1 37 . 1 . 1 5 5 DT H6 H 1 7.221 0.030 . 1 . . . . A 5 DT H6 . 34942 1 38 . 1 . 1 5 5 DT H71 H 1 1.646 0.028 . 1 . . . . A 5 DT H71 . 34942 1 39 . 1 . 1 5 5 DT H72 H 1 1.646 0.028 . 1 . . . . A 5 DT H72 . 34942 1 40 . 1 . 1 5 5 DT H73 H 1 1.646 0.028 . 1 . . . . A 5 DT H73 . 34942 1 41 . 1 . 1 5 5 DT P P 31 -1.292 0.000 . 1 . . . . A 5 DT P . 34942 1 42 . 1 . 1 6 6 DC H1' H 1 5.877 0.028 . 1 . . . . A 6 DC H1' . 34942 1 43 . 1 . 1 6 6 DC H2' H 1 0.571 0.028 . 1 . . . . A 6 DC H2' . 34942 1 44 . 1 . 1 6 6 DC H2'' H 1 1.663 0.027 . 1 . . . . A 6 DC H2'' . 34942 1 45 . 1 . 1 6 6 DC H3' H 1 4.581 0.024 . 1 . . . . A 6 DC H3' . 34942 1 46 . 1 . 1 6 6 DC H4' H 1 3.763 0.026 . 1 . . . . A 6 DC H4' . 34942 1 47 . 1 . 1 6 6 DC H5 H 1 5.826 0.026 . 1 . . . . A 6 DC H5 . 34942 1 48 . 1 . 1 6 6 DC H6 H 1 7.123 0.028 . 1 . . . . A 6 DC H6 . 34942 1 49 . 1 . 1 6 6 DC P P 31 -2.961 0.004 . 1 . . . . A 6 DC P . 34942 1 50 . 1 . 1 7 7 7GU H1' H 1 4.646 0.009 . 1 . . . . A 7 7GU H1' . 34942 1 51 . 1 . 1 7 7 7GU H2' H 1 2.257 0.025 . 1 . . . . A 7 7GU H2' . 34942 1 52 . 1 . 1 7 7 7GU H2'' H 1 2.409 0.026 . 1 . . . . A 7 7GU H2'' . 34942 1 53 . 1 . 1 7 7 7GU H3' H 1 4.660 0.058 . 1 . . . . A 7 7GU H3' . 34942 1 54 . 1 . 1 7 7 7GU H4' H 1 3.866 0.026 . 1 . . . . A 7 7GU H4' . 34942 1 55 . 1 . 1 7 7 7GU H7 H 1 6.180 0.027 . 1 . . . . A 7 7GU H7 . 34942 1 56 . 1 . 1 7 7 7GU H8 H 1 6.769 0.027 . 1 . . . . A 7 7GU H8 . 34942 1 57 . 1 . 1 7 7 7GU P P 31 -2.535 0.000 . 1 . . . . A 7 7GU P . 34942 1 58 . 1 . 1 8 8 7DA H1 H 1 4.897 0.027 . 1 . . . . A 8 7DA H1 . 34942 1 59 . 1 . 1 8 8 7DA H1' H 1 5.422 0.026 . 1 . . . . A 8 7DA H1' . 34942 1 60 . 1 . 1 8 8 7DA H2 H 1 7.735 0.028 . 1 . . . . A 8 7DA H2 . 34942 1 61 . 1 . 1 8 8 7DA H2' H 1 2.469 0.024 . 1 . . . . A 8 7DA H2' . 34942 1 62 . 1 . 1 8 8 7DA H2'' H 1 2.559 0.026 . 1 . . . . A 8 7DA H2'' . 34942 1 63 . 1 . 1 8 8 7DA H4' H 1 4.289 0.026 . 1 . . . . A 8 7DA H4' . 34942 1 64 . 1 . 1 8 8 7DA H7 H 1 6.146 0.027 . 1 . . . . A 8 7DA H7 . 34942 1 65 . 1 . 1 8 8 7DA H8 H 1 7.258 0.028 . 1 . . . . A 8 7DA H8 . 34942 1 66 . 1 . 1 8 8 7DA P P 31 -1.516 0.005 . 1 . . . . A 8 7DA P . 34942 1 67 . 1 . 1 9 9 7GU H1' H 1 6.281 0.028 . 1 . . . . A 9 7GU H1' . 34942 1 68 . 1 . 1 9 9 7GU H2' H 1 2.552 0.025 . 1 . . . . A 9 7GU H2' . 34942 1 69 . 1 . 1 9 9 7GU H2'' H 1 2.644 0.030 . 1 . . . . A 9 7GU H2'' . 34942 1 70 . 1 . 1 9 9 7GU H3' H 1 4.870 0.025 . 1 . . . . A 9 7GU H3' . 34942 1 71 . 1 . 1 9 9 7GU H4' H 1 4.403 0.026 . 1 . . . . A 9 7GU H4' . 34942 1 72 . 1 . 1 9 9 7GU H7 H 1 5.496 0.027 . 1 . . . . A 9 7GU H7 . 34942 1 73 . 1 . 1 9 9 7GU H8 H 1 6.778 0.027 . 1 . . . . A 9 7GU H8 . 34942 1 74 . 1 . 1 9 9 7GU P P 31 -1.287 0.004 . 1 . . . . A 9 7GU P . 34942 1 75 . 1 . 1 10 10 DT H1' H 1 5.828 0.026 . 1 . . . . A 10 DT H1' . 34942 1 76 . 1 . 1 10 10 DT H2' H 1 1.748 0.028 . 1 . . . . A 10 DT H2' . 34942 1 77 . 1 . 1 10 10 DT H2'' H 1 2.399 0.025 . 1 . . . . A 10 DT H2'' . 34942 1 78 . 1 . 1 10 10 DT H3' H 1 4.574 0.026 . 1 . . . . A 10 DT H3' . 34942 1 79 . 1 . 1 10 10 DT H4' H 1 4.091 0.028 . 1 . . . . A 10 DT H4' . 34942 1 80 . 1 . 1 10 10 DT H6 H 1 6.600 0.027 . 1 . . . . A 10 DT H6 . 34942 1 81 . 1 . 1 10 10 DT H71 H 1 1.378 0.028 . 1 . . . . A 10 DT H71 . 34942 1 82 . 1 . 1 10 10 DT H72 H 1 1.378 0.028 . 1 . . . . A 10 DT H72 . 34942 1 83 . 1 . 1 10 10 DT H73 H 1 1.378 0.028 . 1 . . . . A 10 DT H73 . 34942 1 84 . 1 . 1 10 10 DT P P 31 -1.389 0.000 . 1 . . . . A 10 DT P . 34942 1 85 . 1 . 1 11 11 DC H1' H 1 5.931 0.028 . 1 . . . . A 11 DC H1' . 34942 1 86 . 1 . 1 11 11 DC H2' H 1 2.080 0.029 . 1 . . . . A 11 DC H2' . 34942 1 87 . 1 . 1 11 11 DC H2'' H 1 2.473 0.026 . 1 . . . . A 11 DC H2'' . 34942 1 88 . 1 . 1 11 11 DC H3' H 1 4.721 0.148 . 1 . . . . A 11 DC H3' . 34942 1 89 . 1 . 1 11 11 DC H4' H 1 4.158 0.026 . 1 . . . . A 11 DC H4' . 34942 1 90 . 1 . 1 11 11 DC H5 H 1 5.804 0.026 . 1 . . . . A 11 DC H5 . 34942 1 91 . 1 . 1 11 11 DC H6 H 1 7.591 0.027 . 1 . . . . A 11 DC H6 . 34942 1 92 . 1 . 1 11 11 DC P P 31 -2.728 0.005 . 1 . . . . A 11 DC P . 34942 1 93 . 1 . 1 12 12 DC H1' H 1 6.299 0.027 . 1 . . . . A 12 DC H1' . 34942 1 94 . 1 . 1 12 12 DC H2' H 1 2.226 0.025 . 1 . . . . A 12 DC H2' . 34942 1 95 . 1 . 1 12 12 DC H2'' H 1 2.353 0.027 . 1 . . . . A 12 DC H2'' . 34942 1 96 . 1 . 1 12 12 DC H3' H 1 4.445 0.028 . 1 . . . . A 12 DC H3' . 34942 1 97 . 1 . 1 12 12 DC H4' H 1 4.045 0.027 . 1 . . . . A 12 DC H4' . 34942 1 98 . 1 . 1 12 12 DC H5 H 1 5.933 0.028 . 1 . . . . A 12 DC H5 . 34942 1 99 . 1 . 1 12 12 DC H6 H 1 7.672 0.027 . 1 . . . . A 12 DC H6 . 34942 1 100 . 1 . 1 12 12 DC P P 31 -2.655 0.001 . 1 . . . . A 12 DC P . 34942 1 stop_ save_