################################### # 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 53695 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 35C_H2O _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-13C HMBC' . . . 53695 1 2 '2D 1H-1H NOESY' . . . 53695 1 3 '2D 1H-31P COSY' . . . 53695 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 1 $software_1 . . 53695 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 12.140 0.01 . 1 . . . . . 1 DG H1 . 53695 1 2 . 1 . 1 1 1 DG H1' H 1 5.953 0.01 . 1 . . . . . 1 DG H1' . 53695 1 3 . 1 . 1 1 1 DG H2' H 1 2.815 0.01 . 1 . . . . . 1 DG H2' . 53695 1 4 . 1 . 1 1 1 DG H2'' H 1 2.941 0.01 . 1 . . . . . 1 DG H2'' . 53695 1 5 . 1 . 1 1 1 DG H3' H 1 5.002 0.01 . 1 . . . . . 1 DG H3' . 53695 1 6 . 1 . 1 1 1 DG H4' H 1 4.399 0.01 . 1 . . . . . 1 DG H4' . 53695 1 7 . 1 . 1 1 1 DG H5' H 1 4.042 0.01 . 2 . . . . . 1 DG H5' . 53695 1 8 . 1 . 1 1 1 DG H5'' H 1 3.932 0.01 . 2 . . . . . 1 DG H5'' . 53695 1 9 . 1 . 1 1 1 DG H8 H 1 7.438 0.01 . 1 . . . . . 1 DG H8 . 53695 1 10 . 1 . 1 1 1 DG C5 C 13 116.348 0.20 . 1 . . . . . 1 DG C5 . 53695 1 11 . 1 . 1 2 2 DG H1 H 1 12.128 0.01 . 1 . . . . . 2 DG H1 . 53695 1 12 . 1 . 1 2 2 DG H1' H 1 6.051 0.01 . 1 . . . . . 2 DG H1' . 53695 1 13 . 1 . 1 2 2 DG H2' H 1 2.546 0.01 . 1 . . . . . 2 DG H2' . 53695 1 14 . 1 . 1 2 2 DG H2'' H 1 2.659 0.01 . 1 . . . . . 2 DG H2'' . 53695 1 15 . 1 . 1 2 2 DG H3' H 1 5.040 0.01 . 1 . . . . . 2 DG H3' . 53695 1 16 . 1 . 1 2 2 DG H4' H 1 4.470 0.01 . 1 . . . . . 2 DG H4' . 53695 1 17 . 1 . 1 2 2 DG H8 H 1 7.870 0.01 . 1 . . . . . 2 DG H8 . 53695 1 18 . 1 . 1 2 2 DG C5 C 13 115.009 0.20 . 1 . . . . . 2 DG C5 . 53695 1 19 . 1 . 1 2 2 DG P P 31 -4.131 0.05 . 1 . . . . . 2 DG P . 53695 1 20 . 1 . 1 3 3 DT H1' H 1 5.799 0.01 . 1 . . . . . 3 DT H1' . 53695 1 21 . 1 . 1 3 3 DT H2' H 1 2.001 0.01 . 1 . . . . . 3 DT H2' . 53695 1 22 . 1 . 1 3 3 DT H2'' H 1 2.342 0.01 . 1 . . . . . 3 DT H2'' . 53695 1 23 . 1 . 1 3 3 DT H3' H 1 4.745 0.01 . 1 . . . . . 3 DT H3' . 53695 1 24 . 1 . 1 3 3 DT H4' H 1 4.066 0.01 . 1 . . . . . 3 DT H4' . 53695 1 25 . 1 . 1 3 3 DT H5' H 1 4.402 0.01 . 2 . . . . . 3 DT H5' . 53695 1 26 . 1 . 1 3 3 DT H5'' H 1 4.148 0.01 . 2 . . . . . 3 DT H5'' . 53695 1 27 . 1 . 1 3 3 DT H6 H 1 7.295 0.01 . 1 . . . . . 3 DT H6 . 53695 1 28 . 1 . 1 3 3 DT P P 31 -4.457 0.05 . 1 . . . . . 3 DT P . 53695 1 29 . 1 . 1 4 4 DT H1' H 1 5.838 0.01 . 1 . . . . . 4 DT H1' . 53695 1 30 . 1 . 1 4 4 DT H3' H 1 4.625 0.01 . 1 . . . . . 4 DT H3' . 53695 1 31 . 1 . 1 4 4 DT H4' H 1 3.859 0.01 . 1 . . . . . 4 DT H4' . 53695 1 32 . 1 . 1 4 4 DT H5' H 1 3.884 0.01 . 2 . . . . . 4 DT H5' . 53695 1 33 . 1 . 1 4 4 DT H6 H 1 7.485 0.01 . 1 . . . . . 4 DT H6 . 53695 1 34 . 1 . 1 4 4 DT P P 31 -3.648 0.05 . 1 . . . . . 4 DT P . 53695 1 35 . 1 . 1 5 5 DT H3' H 1 4.480 0.01 . 1 . . . . . 5 DT H3' . 53695 1 36 . 1 . 1 5 5 DT H6 H 1 7.339 0.01 . 1 . . . . . 5 DT H6 . 53695 1 37 . 1 . 1 5 5 DT P P 31 -3.740 0.05 . 1 . . . . . 5 DT P . 53695 1 38 . 1 . 1 7 7 DG H1 H 1 11.857 0.01 . 1 . . . . . 7 DG H1 . 53695 1 39 . 1 . 1 7 7 DG H1' H 1 6.061 0.01 . 1 . . . . . 7 DG H1' . 53695 1 40 . 1 . 1 7 7 DG H2' H 1 3.620 0.01 . 1 . . . . . 7 DG H2' . 53695 1 41 . 1 . 1 7 7 DG H2'' H 1 3.019 0.01 . 1 . . . . . 7 DG H2'' . 53695 1 42 . 1 . 1 7 7 DG H3' H 1 4.909 0.01 . 1 . . . . . 7 DG H3' . 53695 1 43 . 1 . 1 7 7 DG H8 H 1 7.519 0.01 . 1 . . . . . 7 DG H8 . 53695 1 44 . 1 . 1 7 7 DG C5 C 13 116.513 0.20 . 1 . . . . . 7 DG C5 . 53695 1 45 . 1 . 1 8 8 DG H1 H 1 11.815 0.01 . 1 . . . . . 8 DG H1 . 53695 1 46 . 1 . 1 8 8 DG H1' H 1 6.221 0.01 . 1 . . . . . 8 DG H1' . 53695 1 47 . 1 . 1 8 8 DG H2' H 1 2.648 0.01 . 1 . . . . . 8 DG H2' . 53695 1 48 . 1 . 1 8 8 DG H2'' H 1 2.531 0.01 . 1 . . . . . 8 DG H2'' . 53695 1 49 . 1 . 1 8 8 DG H3' H 1 5.121 0.01 . 1 . . . . . 8 DG H3' . 53695 1 50 . 1 . 1 8 8 DG H4' H 1 4.556 0.01 . 1 . . . . . 8 DG H4' . 53695 1 51 . 1 . 1 8 8 DG H5' H 1 4.289 0.01 . 2 . . . . . 8 DG H5' . 53695 1 52 . 1 . 1 8 8 DG H8 H 1 8.188 0.01 . 1 . . . . . 8 DG H8 . 53695 1 53 . 1 . 1 8 8 DG C5 C 13 114.668 0.20 . 1 . . . . . 8 DG C5 . 53695 1 54 . 1 . 1 8 8 DG P P 31 -4.393 0.05 . 1 . . . . . 8 DG P . 53695 1 55 . 1 . 1 9 9 DT H1' H 1 6.470 0.01 . 1 . . . . . 9 DT H1' . 53695 1 56 . 1 . 1 9 9 DT H2' H 1 2.458 0.01 . 1 . . . . . 9 DT H2' . 53695 1 57 . 1 . 1 9 9 DT H2'' H 1 2.621 0.01 . 1 . . . . . 9 DT H2'' . 53695 1 58 . 1 . 1 9 9 DT H3' H 1 5.041 0.01 . 1 . . . . . 9 DT H3' . 53695 1 59 . 1 . 1 9 9 DT H4' H 1 4.502 0.01 . 1 . . . . . 9 DT H4' . 53695 1 60 . 1 . 1 9 9 DT H5' H 1 4.297 0.01 . 2 . . . . . 9 DT H5' . 53695 1 61 . 1 . 1 9 9 DT H5'' H 1 4.259 0.01 . 2 . . . . . 9 DT H5'' . 53695 1 62 . 1 . 1 9 9 DT H6 H 1 7.783 0.01 . 1 . . . . . 9 DT H6 . 53695 1 63 . 1 . 1 9 9 DT P P 31 -3.932 0.05 . 1 . . . . . 9 DT P . 53695 1 64 . 1 . 1 10 10 DT H1' H 1 6.565 0.01 . 1 . . . . . 10 DT H1' . 53695 1 65 . 1 . 1 10 10 DT H2' H 1 2.553 0.01 . 1 . . . . . 10 DT H2' . 53695 1 66 . 1 . 1 10 10 DT H2'' H 1 2.697 0.01 . 1 . . . . . 10 DT H2'' . 53695 1 67 . 1 . 1 10 10 DT H3' H 1 5.072 0.01 . 1 . . . . . 10 DT H3' . 53695 1 68 . 1 . 1 10 10 DT H4' H 1 4.556 0.01 . 1 . . . . . 10 DT H4' . 53695 1 69 . 1 . 1 10 10 DT H5' H 1 4.314 0.01 . 2 . . . . . 10 DT H5' . 53695 1 70 . 1 . 1 10 10 DT H5'' H 1 4.286 0.01 . 2 . . . . . 10 DT H5'' . 53695 1 71 . 1 . 1 10 10 DT H6 H 1 7.924 0.01 . 1 . . . . . 10 DT H6 . 53695 1 72 . 1 . 1 10 10 DT P P 31 -3.510 0.05 . 1 . . . . . 10 DT P . 53695 1 73 . 1 . 1 11 11 DG H1 H 1 11.846 0.01 . 1 . . . . . 11 DG H1 . 53695 1 74 . 1 . 1 11 11 DG H1' H 1 5.906 0.01 . 1 . . . . . 11 DG H1' . 53695 1 75 . 1 . 1 11 11 DG H2' H 1 3.049 0.01 . 1 . . . . . 11 DG H2' . 53695 1 76 . 1 . 1 11 11 DG H2'' H 1 2.781 0.01 . 1 . . . . . 11 DG H2'' . 53695 1 77 . 1 . 1 11 11 DG H3' H 1 5.061 0.01 . 1 . . . . . 11 DG H3' . 53695 1 78 . 1 . 1 11 11 DG H5' H 1 4.464 0.01 . 2 . . . . . 11 DG H5' . 53695 1 79 . 1 . 1 11 11 DG H5'' H 1 4.237 0.01 . 2 . . . . . 11 DG H5'' . 53695 1 80 . 1 . 1 11 11 DG H8 H 1 7.251 0.01 . 1 . . . . . 11 DG H8 . 53695 1 81 . 1 . 1 11 11 DG C5 C 13 116.394 0.20 . 1 . . . . . 11 DG C5 . 53695 1 82 . 1 . 1 11 11 DG P P 31 -2.772 0.05 . 1 . . . . . 11 DG P . 53695 1 83 . 1 . 1 12 12 DG H1' H 1 6.070 0.01 . 1 . . . . . 12 DG H1' . 53695 1 84 . 1 . 1 12 12 DG H2' H 1 2.636 0.01 . 1 . . . . . 12 DG H2' . 53695 1 85 . 1 . 1 12 12 DG H2'' H 1 2.659 0.01 . 1 . . . . . 12 DG H2'' . 53695 1 86 . 1 . 1 12 12 DG H3' H 1 5.027 0.01 . 1 . . . . . 12 DG H3' . 53695 1 87 . 1 . 1 12 12 DG H4' H 1 4.494 0.01 . 1 . . . . . 12 DG H4' . 53695 1 88 . 1 . 1 12 12 DG H5' H 1 4.199 0.01 . 2 . . . . . 12 DG H5' . 53695 1 89 . 1 . 1 12 12 DG H8 H 1 7.960 0.01 . 1 . . . . . 12 DG H8 . 53695 1 90 . 1 . 1 12 12 DG C5 C 13 114.660 0.20 . 1 . . . . . 12 DG C5 . 53695 1 91 . 1 . 1 12 12 DG P P 31 -3.952 0.05 . 1 . . . . . 12 DG P . 53695 1 92 . 1 . 1 13 13 DT H1' H 1 5.718 0.01 . 1 . . . . . 13 DT H1' . 53695 1 93 . 1 . 1 13 13 DT H2' H 1 1.643 0.01 . 1 . . . . . 13 DT H2' . 53695 1 94 . 1 . 1 13 13 DT H2'' H 1 2.319 0.01 . 1 . . . . . 13 DT H2'' . 53695 1 95 . 1 . 1 13 13 DT H3' H 1 4.650 0.01 . 1 . . . . . 13 DT H3' . 53695 1 96 . 1 . 1 13 13 DT H4' H 1 4.067 0.01 . 1 . . . . . 13 DT H4' . 53695 1 97 . 1 . 1 13 13 DT H5' H 1 4.435 0.01 . 2 . . . . . 13 DT H5' . 53695 1 98 . 1 . 1 13 13 DT H5'' H 1 4.143 0.01 . 2 . . . . . 13 DT H5'' . 53695 1 99 . 1 . 1 13 13 DT H6 H 1 7.146 0.01 . 1 . . . . . 13 DT H6 . 53695 1 100 . 1 . 1 13 13 DT P P 31 -4.660 0.05 . 1 . . . . . 13 DT P . 53695 1 101 . 1 . 1 17 17 DG H1 H 1 12.030 0.01 . 1 . . . . . 17 DG H1 . 53695 1 102 . 1 . 1 17 17 DG H1' H 1 6.112 0.01 . 1 . . . . . 17 DG H1' . 53695 1 103 . 1 . 1 17 17 DG H2' H 1 3.558 0.01 . 1 . . . . . 17 DG H2' . 53695 1 104 . 1 . 1 17 17 DG H2'' H 1 2.965 0.01 . 1 . . . . . 17 DG H2'' . 53695 1 105 . 1 . 1 17 17 DG H3' H 1 4.938 0.01 . 1 . . . . . 17 DG H3' . 53695 1 106 . 1 . 1 17 17 DG H8 H 1 7.572 0.01 . 1 . . . . . 17 DG H8 . 53695 1 107 . 1 . 1 17 17 DG C5 C 13 116.306 0.20 . 1 . . . . . 17 DG C5 . 53695 1 108 . 1 . 1 18 18 DG H1 H 1 11.928 0.01 . 1 . . . . . 18 DG H1 . 53695 1 109 . 1 . 1 18 18 DG H1' H 1 6.250 0.01 . 1 . . . . . 18 DG H1' . 53695 1 110 . 1 . 1 18 18 DG H2' H 1 2.643 0.01 . 1 . . . . . 18 DG H2' . 53695 1 111 . 1 . 1 18 18 DG H2'' H 1 2.454 0.01 . 1 . . . . . 18 DG H2'' . 53695 1 112 . 1 . 1 18 18 DG H3' H 1 4.792 0.01 . 1 . . . . . 18 DG H3' . 53695 1 113 . 1 . 1 18 18 DG H4' H 1 4.274 0.01 . 1 . . . . . 18 DG H4' . 53695 1 114 . 1 . 1 18 18 DG H5' H 1 4.299 0.01 . 2 . . . . . 18 DG H5' . 53695 1 115 . 1 . 1 18 18 DG H5'' H 1 4.216 0.01 . 2 . . . . . 18 DG H5'' . 53695 1 116 . 1 . 1 18 18 DG H8 H 1 8.128 0.01 . 1 . . . . . 18 DG H8 . 53695 1 117 . 1 . 1 18 18 DG C5 C 13 114.733 0.20 . 1 . . . . . 18 DG C5 . 53695 1 118 . 1 . 1 18 18 DG P P 31 -4.274 0.05 . 1 . . . . . 18 DG P . 53695 1 stop_ save_