################################### # 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 50625 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chem_shift_list_1H _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-15N HSQC' . . . 50625 1 2 '2D 1H-13C HSQC' . . . 50625 1 3 '2D 1H-1H NOESY' . . . 50625 1 4 '2D 1H-1H NOESY' . . . 50625 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 2 $software_2 . . 50625 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 11.82 . . . . . . . . 1 DG H1 . 50625 1 2 . 1 . 1 1 1 DG H1' H 1 5.89 . . . . . . . . 1 DG H1' . 50625 1 3 . 1 . 1 1 1 DG H2' H 1 2.87 . . . . . . . . 1 DG H2' . 50625 1 4 . 1 . 1 1 1 DG H2'' H 1 2.89 . . . . . . . . 1 DG H2'' . 50625 1 5 . 1 . 1 1 1 DG H3' H 1 4.98 . . . . . . . . 1 DG H3' . 50625 1 6 . 1 . 1 1 1 DG H4' H 1 4.33 . . . . . . . . 1 DG H4' . 50625 1 7 . 1 . 1 1 1 DG H5' H 1 3.83 . . . . . . . . 1 DG H5' . 50625 1 8 . 1 . 1 1 1 DG H5'' H 1 4.04 . . . . . . . . 1 DG H5'' . 50625 1 9 . 1 . 1 1 1 DG H8 H 1 7.38 . . . . . . . . 1 DG H8 . 50625 1 10 . 1 . 1 1 1 DG H21 H 1 10.44 . . . . . . . . 1 DG H21 . 50625 1 11 . 1 . 1 1 1 DG H22 H 1 6.33 . . . . . . . . 1 DG H22 . 50625 1 12 . 1 . 1 2 2 DG H1 H 1 11.73 . . . . . . . . 2 DG H1 . 50625 1 13 . 1 . 1 2 2 DG H1' H 1 5.68 . . . . . . . . 2 DG H1' . 50625 1 14 . 1 . 1 2 2 DG H2' H 1 2.61 . . . . . . . . 2 DG H2' . 50625 1 15 . 1 . 1 2 2 DG H2'' H 1 2.64 . . . . . . . . 2 DG H2'' . 50625 1 16 . 1 . 1 2 2 DG H3' H 1 5.09 . . . . . . . . 2 DG H3' . 50625 1 17 . 1 . 1 2 2 DG H4' H 1 4.34 . . . . . . . . 2 DG H4' . 50625 1 18 . 1 . 1 2 2 DG H5' H 1 4.18 . . . . . . . . 2 DG H5' . 50625 1 19 . 1 . 1 2 2 DG H8 H 1 8.18 . . . . . . . . 2 DG H8 . 50625 1 20 . 1 . 1 2 2 DG H21 H 1 10.03 . . . . . . . . 2 DG H21 . 50625 1 21 . 1 . 1 2 2 DG H22 H 1 6.67 . . . . . . . . 2 DG H22 . 50625 1 22 . 1 . 1 3 3 DG H1 H 1 11.35 . . . . . . . . 3 DG H1 . 50625 1 23 . 1 . 1 3 3 DG H1' H 1 6.10 . . . . . . . . 3 DG H1' . 50625 1 24 . 1 . 1 3 3 DG H2' H 1 2.66 . . . . . . . . 3 DG H2' . 50625 1 25 . 1 . 1 3 3 DG H2'' H 1 2.70 . . . . . . . . 3 DG H2'' . 50625 1 26 . 1 . 1 3 3 DG H3' H 1 5.02 . . . . . . . . 3 DG H3' . 50625 1 27 . 1 . 1 3 3 DG H4' H 1 4.23 . . . . . . . . 3 DG H4' . 50625 1 28 . 1 . 1 3 3 DG H5' H 1 4.08 . . . . . . . . 3 DG H5' . 50625 1 29 . 1 . 1 3 3 DG H5'' H 1 4.20 . . . . . . . . 3 DG H5'' . 50625 1 30 . 1 . 1 3 3 DG H8 H 1 8.03 . . . . . . . . 3 DG H8 . 50625 1 31 . 1 . 1 3 3 DG H21 H 1 8.74 . . . . . . . . 3 DG H21 . 50625 1 32 . 1 . 1 3 3 DG H22 H 1 7.14 . . . . . . . . 3 DG H22 . 50625 1 33 . 1 . 1 4 4 DT H1' H 1 6.00 . . . . . . . . 4 DT H1' . 50625 1 34 . 1 . 1 4 4 DT H2' H 1 2.14 . . . . . . . . 4 DT H2' . 50625 1 35 . 1 . 1 4 4 DT H2'' H 1 2.40 . . . . . . . . 4 DT H2'' . 50625 1 36 . 1 . 1 4 4 DT H3' H 1 4.69 . . . . . . . . 4 DT H3' . 50625 1 37 . 1 . 1 4 4 DT H4' H 1 3.96 . . . . . . . . 4 DT H4' . 50625 1 38 . 1 . 1 4 4 DT H5' H 1 4.48 . . . . . . . . 4 DT H5' . 50625 1 39 . 1 . 1 4 4 DT H6 H 1 7.44 . . . . . . . . 4 DT H6 . 50625 1 40 . 1 . 1 4 4 DT H71 H 1 1.76 . . . . . . . . 4 DT H71 . 50625 1 41 . 1 . 1 4 4 DT H72 H 1 1.76 . . . . . . . . 4 DT H72 . 50625 1 42 . 1 . 1 4 4 DT H73 H 1 1.76 . . . . . . . . 4 DT H73 . 50625 1 43 . 1 . 1 5 5 DT H1' H 1 5.83 . . . . . . . . 5 DT H1' . 50625 1 44 . 1 . 1 5 5 DT H2' H 1 1.65 . . . . . . . . 5 DT H2' . 50625 1 45 . 1 . 1 5 5 DT H2'' H 1 2.03 . . . . . . . . 5 DT H2'' . 50625 1 46 . 1 . 1 5 5 DT H3' H 1 4.45 . . . . . . . . 5 DT H3' . 50625 1 47 . 1 . 1 5 5 DT H6 H 1 7.14 . . . . . . . . 5 DT H6 . 50625 1 48 . 1 . 1 5 5 DT H71 H 1 1.64 . . . . . . . . 5 DT H71 . 50625 1 49 . 1 . 1 5 5 DT H72 H 1 1.64 . . . . . . . . 5 DT H72 . 50625 1 50 . 1 . 1 5 5 DT H73 H 1 1.64 . . . . . . . . 5 DT H73 . 50625 1 51 . 1 . 1 6 6 DA H1' H 1 5.64 . . . . . . . . 6 DA H1' . 50625 1 52 . 1 . 1 6 6 DA H2 H 1 7.35 . . . . . . . . 6 DA H2 . 50625 1 53 . 1 . 1 6 6 DA H2' H 1 1.82 . . . . . . . . 6 DA H2' . 50625 1 54 . 1 . 1 6 6 DA H2'' H 1 2.41 . . . . . . . . 6 DA H2'' . 50625 1 55 . 1 . 1 6 6 DA H3' H 1 4.61 . . . . . . . . 6 DA H3' . 50625 1 56 . 1 . 1 6 6 DA H4' H 1 3.85 . . . . . . . . 6 DA H4' . 50625 1 57 . 1 . 1 6 6 DA H5' H 1 2.72 . . . . . . . . 6 DA H5' . 50625 1 58 . 1 . 1 6 6 DA H5'' H 1 3.45 . . . . . . . . 6 DA H5'' . 50625 1 59 . 1 . 1 6 6 DA H8 H 1 7.61 . . . . . . . . 6 DA H8 . 50625 1 60 . 1 . 1 7 7 DG H1 H 1 10.96 . . . . . . . . 7 DG H1 . 50625 1 61 . 1 . 1 7 7 DG H1' H 1 5.97 . . . . . . . . 7 DG H1' . 50625 1 62 . 1 . 1 7 7 DG H2' H 1 3.16 . . . . . . . . 7 DG H2' . 50625 1 63 . 1 . 1 7 7 DG H2'' H 1 3.56 . . . . . . . . 7 DG H2'' . 50625 1 64 . 1 . 1 7 7 DG H3' H 1 4.98 . . . . . . . . 7 DG H3' . 50625 1 65 . 1 . 1 7 7 DG H8 H 1 7.14 . . . . . . . . 7 DG H8 . 50625 1 66 . 1 . 1 7 7 DG H21 H 1 9.01 . . . . . . . . 7 DG H21 . 50625 1 67 . 1 . 1 7 7 DG H22 H 1 6.68 . . . . . . . . 7 DG H22 . 50625 1 68 . 1 . 1 8 8 DG H1 H 1 10.72 . . . . . . . . 8 DG H1 . 50625 1 69 . 1 . 1 8 8 DG H1' H 1 5.74 . . . . . . . . 8 DG H1' . 50625 1 70 . 1 . 1 8 8 DG H2' H 1 2.52 . . . . . . . . 8 DG H2' . 50625 1 71 . 1 . 1 8 8 DG H2'' H 1 2.66 . . . . . . . . 8 DG H2'' . 50625 1 72 . 1 . 1 8 8 DG H3' H 1 4.97 . . . . . . . . 8 DG H3' . 50625 1 73 . 1 . 1 8 8 DG H5' H 1 4.22 . . . . . . . . 8 DG H5' . 50625 1 74 . 1 . 1 8 8 DG H8 H 1 7.52 . . . . . . . . 8 DG H8 . 50625 1 75 . 1 . 1 8 8 DG H21 H 1 9.39 . . . . . . . . 8 DG H21 . 50625 1 76 . 1 . 1 8 8 DG H22 H 1 6.88 . . . . . . . . 8 DG H22 . 50625 1 77 . 1 . 1 9 9 DG H1 H 1 10.66 . . . . . . . . 9 DG H1 . 50625 1 78 . 1 . 1 9 9 DG H1' H 1 5.77 . . . . . . . . 9 DG H1' . 50625 1 79 . 1 . 1 9 9 DG H2' H 1 2.56 . . . . . . . . 9 DG H2' . 50625 1 80 . 1 . 1 9 9 DG H2'' H 1 2.85 . . . . . . . . 9 DG H2'' . 50625 1 81 . 1 . 1 9 9 DG H3' H 1 5.11 . . . . . . . . 9 DG H3' . 50625 1 82 . 1 . 1 9 9 DG H4' H 1 4.34 . . . . . . . . 9 DG H4' . 50625 1 83 . 1 . 1 9 9 DG H5' H 1 4.19 . . . . . . . . 9 DG H5' . 50625 1 84 . 1 . 1 9 9 DG H8 H 1 7.19 . . . . . . . . 9 DG H8 . 50625 1 85 . 1 . 1 9 9 DG H21 H 1 9.74 . . . . . . . . 9 DG H21 . 50625 1 86 . 1 . 1 9 9 DG H22 H 1 6.68 . . . . . . . . 9 DG H22 . 50625 1 87 . 1 . 1 10 10 DT H1' H 1 6.38 . . . . . . . . 10 DT H1' . 50625 1 88 . 1 . 1 10 10 DT H2' H 1 2.43 . . . . . . . . 10 DT H2' . 50625 1 89 . 1 . 1 10 10 DT H2'' H 1 2.53 . . . . . . . . 10 DT H2'' . 50625 1 90 . 1 . 1 10 10 DT H3' H 1 4.97 . . . . . . . . 10 DT H3' . 50625 1 91 . 1 . 1 10 10 DT H4' H 1 4.43 . . . . . . . . 10 DT H4' . 50625 1 92 . 1 . 1 10 10 DT H6 H 1 7.84 . . . . . . . . 10 DT H6 . 50625 1 93 . 1 . 1 10 10 DT H71 H 1 1.97 . . . . . . . . 10 DT H71 . 50625 1 94 . 1 . 1 10 10 DT H72 H 1 1.97 . . . . . . . . 10 DT H72 . 50625 1 95 . 1 . 1 10 10 DT H73 H 1 1.97 . . . . . . . . 10 DT H73 . 50625 1 96 . 1 . 1 11 11 DT H1' H 1 5.80 . . . . . . . . 11 DT H1' . 50625 1 97 . 1 . 1 11 11 DT H2' H 1 0.99 . . . . . . . . 11 DT H2' . 50625 1 98 . 1 . 1 11 11 DT H2'' H 1 1.81 . . . . . . . . 11 DT H2'' . 50625 1 99 . 1 . 1 11 11 DT H3' H 1 4.72 . . . . . . . . 11 DT H3' . 50625 1 100 . 1 . 1 11 11 DT H4' H 1 4.15 . . . . . . . . 11 DT H4' . 50625 1 101 . 1 . 1 11 11 DT H6 H 1 7.21 . . . . . . . . 11 DT H6 . 50625 1 102 . 1 . 1 11 11 DT H71 H 1 1.51 . . . . . . . . 11 DT H71 . 50625 1 103 . 1 . 1 11 11 DT H72 H 1 1.51 . . . . . . . . 11 DT H72 . 50625 1 104 . 1 . 1 11 11 DT H73 H 1 1.51 . . . . . . . . 11 DT H73 . 50625 1 105 . 1 . 1 12 12 DA H1' H 1 6.56 . . . . . . . . 12 DA H1' . 50625 1 106 . 1 . 1 12 12 DA H2 H 1 8.44 . . . . . . . . 12 DA H2 . 50625 1 107 . 1 . 1 12 12 DA H2' H 1 2.84 . . . . . . . . 12 DA H2' . 50625 1 108 . 1 . 1 12 12 DA H2'' H 1 3.04 . . . . . . . . 12 DA H2'' . 50625 1 109 . 1 . 1 12 12 DA H3' H 1 5.13 . . . . . . . . 12 DA H3' . 50625 1 110 . 1 . 1 12 12 DA H4' H 1 4.62 . . . . . . . . 12 DA H4' . 50625 1 111 . 1 . 1 12 12 DA H5' H 1 3.92 . . . . . . . . 12 DA H5' . 50625 1 112 . 1 . 1 12 12 DA H5'' H 1 4.09 . . . . . . . . 12 DA H5'' . 50625 1 113 . 1 . 1 12 12 DA H8 H 1 8.42 . . . . . . . . 12 DA H8 . 50625 1 114 . 1 . 1 13 13 DG H1 H 1 11.04 . . . . . . . . 13 DG H1 . 50625 1 115 . 1 . 1 13 13 DG H1' H 1 6.13 . . . . . . . . 13 DG H1' . 50625 1 116 . 1 . 1 13 13 DG H2' H 1 3.02 . . . . . . . . 13 DG H2' . 50625 1 117 . 1 . 1 13 13 DG H2'' H 1 3.78 . . . . . . . . 13 DG H2'' . 50625 1 118 . 1 . 1 13 13 DG H3' H 1 5.01 . . . . . . . . 13 DG H3' . 50625 1 119 . 1 . 1 13 13 DG H4' H 1 4.50 . . . . . . . . 13 DG H4' . 50625 1 120 . 1 . 1 13 13 DG H5' H 1 4.38 . . . . . . . . 13 DG H5' . 50625 1 121 . 1 . 1 13 13 DG H8 H 1 7.43 . . . . . . . . 13 DG H8 . 50625 1 122 . 1 . 1 13 13 DG H21 H 1 8.19 . . . . . . . . 13 DG H21 . 50625 1 123 . 1 . 1 13 13 DG H22 H 1 7.68 . . . . . . . . 13 DG H22 . 50625 1 124 . 1 . 1 14 14 DG H1 H 1 10.77 . . . . . . . . 14 DG H1 . 50625 1 125 . 1 . 1 14 14 DG H1' H 1 5.93 . . . . . . . . 14 DG H1' . 50625 1 126 . 1 . 1 14 14 DG H2' H 1 2.36 . . . . . . . . 14 DG H2' . 50625 1 127 . 1 . 1 14 14 DG H2'' H 1 2.75 . . . . . . . . 14 DG H2'' . 50625 1 128 . 1 . 1 14 14 DG H3' H 1 4.80 . . . . . . . . 14 DG H3' . 50625 1 129 . 1 . 1 14 14 DG H4' H 1 4.39 . . . . . . . . 14 DG H4' . 50625 1 130 . 1 . 1 14 14 DG H5' H 1 4.26 . . . . . . . . 14 DG H5' . 50625 1 131 . 1 . 1 14 14 DG H5'' H 1 4.50 . . . . . . . . 14 DG H5'' . 50625 1 132 . 1 . 1 14 14 DG H8 H 1 7.36 . . . . . . . . 14 DG H8 . 50625 1 133 . 1 . 1 14 14 DG H21 H 1 9.23 . . . . . . . . 14 DG H21 . 50625 1 134 . 1 . 1 14 14 DG H22 H 1 5.86 . . . . . . . . 14 DG H22 . 50625 1 135 . 1 . 1 15 15 DG H1 H 1 10.52 . . . . . . . . 15 DG H1 . 50625 1 136 . 1 . 1 15 15 DG H1' H 1 6.32 . . . . . . . . 15 DG H1' . 50625 1 137 . 1 . 1 15 15 DG H2' H 1 2.51 . . . . . . . . 15 DG H2' . 50625 1 138 . 1 . 1 15 15 DG H2'' H 1 2.52 . . . . . . . . 15 DG H2'' . 50625 1 139 . 1 . 1 15 15 DG H3' H 1 4.67 . . . . . . . . 15 DG H3' . 50625 1 140 . 1 . 1 15 15 DG H4' H 1 4.39 . . . . . . . . 15 DG H4' . 50625 1 141 . 1 . 1 15 15 DG H5' H 1 4.27 . . . . . . . . 15 DG H5' . 50625 1 142 . 1 . 1 15 15 DG H8 H 1 7.70 . . . . . . . . 15 DG H8 . 50625 1 143 . 1 . 1 15 15 DG H21 H 1 9.25 . . . . . . . . 15 DG H21 . 50625 1 144 . 1 . 1 15 15 DG H22 H 1 6.39 . . . . . . . . 15 DG H22 . 50625 1 145 . 2 . 2 1 1 DT H1' H 1 5.93 . . . . . . . . 21 DT H1' . 50625 1 146 . 2 . 2 1 1 DT H2' H 1 2.18 . . . . . . . . 21 DT H2' . 50625 1 147 . 2 . 2 1 1 DT H2'' H 1 2.31 . . . . . . . . 21 DT H2'' . 50625 1 148 . 2 . 2 1 1 DT H3' H 1 4.62 . . . . . . . . 21 DT H3' . 50625 1 149 . 2 . 2 1 1 DT H4' H 1 4.01 . . . . . . . . 21 DT H4' . 50625 1 150 . 2 . 2 1 1 DT H5' H 1 3.65 . . . . . . . . 21 DT H5' . 50625 1 151 . 2 . 2 1 1 DT H6 H 1 7.39 . . . . . . . . 21 DT H6 . 50625 1 152 . 2 . 2 1 1 DT H71 H 1 1.56 . . . . . . . . 21 DT H71 . 50625 1 153 . 2 . 2 1 1 DT H72 H 1 1.56 . . . . . . . . 21 DT H72 . 50625 1 154 . 2 . 2 1 1 DT H73 H 1 1.56 . . . . . . . . 21 DT H73 . 50625 1 155 . 2 . 2 2 2 DT H1' H 1 5.83 . . . . . . . . 22 DT H1' . 50625 1 156 . 2 . 2 2 2 DT H2' H 1 1.96 . . . . . . . . 22 DT H2' . 50625 1 157 . 2 . 2 2 2 DT H2'' H 1 2.30 . . . . . . . . 22 DT H2'' . 50625 1 158 . 2 . 2 2 2 DT H3' H 1 4.59 . . . . . . . . 22 DT H3' . 50625 1 159 . 2 . 2 2 2 DT H4' H 1 4.10 . . . . . . . . 22 DT H4' . 50625 1 160 . 2 . 2 2 2 DT H5' H 1 3.98 . . . . . . . . 22 DT H5' . 50625 1 161 . 2 . 2 2 2 DT H6 H 1 7.09 . . . . . . . . 22 DT H6 . 50625 1 162 . 2 . 2 2 2 DT H71 H 1 1.50 . . . . . . . . 22 DT H71 . 50625 1 163 . 2 . 2 2 2 DT H72 H 1 1.50 . . . . . . . . 22 DT H72 . 50625 1 164 . 2 . 2 2 2 DT H73 H 1 1.50 . . . . . . . . 22 DT H73 . 50625 1 165 . 2 . 2 3 3 DA H1' H 1 6.24 . . . . . . . . 23 DA H1' . 50625 1 166 . 2 . 2 3 3 DA H2 H 1 7.76 . . . . . . . . 23 DA H2 . 50625 1 167 . 2 . 2 3 3 DA H2' H 1 1.86 . . . . . . . . 23 DA H2' . 50625 1 168 . 2 . 2 3 3 DA H2'' H 1 2.46 . . . . . . . . 23 DA H2'' . 50625 1 169 . 2 . 2 3 3 DA H3' H 1 4.69 . . . . . . . . 23 DA H3' . 50625 1 170 . 2 . 2 3 3 DA H4' H 1 4.13 . . . . . . . . 23 DA H4' . 50625 1 171 . 2 . 2 3 3 DA H5' H 1 3.62 . . . . . . . . 23 DA H5' . 50625 1 172 . 2 . 2 3 3 DA H5'' H 1 2.71 . . . . . . . . 23 DA H5'' . 50625 1 173 . 2 . 2 3 3 DA H8 H 1 7.77 . . . . . . . . 23 DA H8 . 50625 1 174 . 2 . 2 4 4 DG H1 H 1 11.13 . . . . . . . . 24 DG H1 . 50625 1 175 . 2 . 2 4 4 DG H1' H 1 6.07 . . . . . . . . 24 DG H1' . 50625 1 176 . 2 . 2 4 4 DG H2' H 1 2.90 . . . . . . . . 24 DG H2' . 50625 1 177 . 2 . 2 4 4 DG H2'' H 1 3.55 . . . . . . . . 24 DG H2'' . 50625 1 178 . 2 . 2 4 4 DG H3' H 1 4.91 . . . . . . . . 24 DG H3' . 50625 1 179 . 2 . 2 4 4 DG H4' H 1 4.46 . . . . . . . . 24 DG H4' . 50625 1 180 . 2 . 2 4 4 DG H8 H 1 7.37 . . . . . . . . 24 DG H8 . 50625 1 181 . 2 . 2 4 4 DG H21 H 1 9.20 . . . . . . . . 24 DG H21 . 50625 1 182 . 2 . 2 4 4 DG H22 H 1 6.83 . . . . . . . . 24 DG H22 . 50625 1 183 . 2 . 2 5 5 DG H1 H 1 11.14 . . . . . . . . 25 DG H1 . 50625 1 184 . 2 . 2 5 5 DG H1' H 1 6.00 . . . . . . . . 25 DG H1' . 50625 1 185 . 2 . 2 5 5 DG H2' H 1 2.61 . . . . . . . . 25 DG H2' . 50625 1 186 . 2 . 2 5 5 DG H2'' H 1 2.68 . . . . . . . . 25 DG H2'' . 50625 1 187 . 2 . 2 5 5 DG H3' H 1 5.08 . . . . . . . . 25 DG H3' . 50625 1 188 . 2 . 2 5 5 DG H4' H 1 4.45 . . . . . . . . 25 DG H4' . 50625 1 189 . 2 . 2 5 5 DG H5' H 1 4.31 . . . . . . . . 25 DG H5' . 50625 1 190 . 2 . 2 5 5 DG H8 H 1 7.72 . . . . . . . . 25 DG H8 . 50625 1 191 . 2 . 2 5 5 DG H21 H 1 9.52 . . . . . . . . 25 DG H21 . 50625 1 192 . 2 . 2 5 5 DG H22 H 1 6.42 . . . . . . . . 25 DG H22 . 50625 1 193 . 2 . 2 6 6 DG H1 H 1 11.22 . . . . . . . . 26 DG H1 . 50625 1 194 . 2 . 2 6 6 DG H1' H 1 6.52 . . . . . . . . 26 DG H1' . 50625 1 195 . 2 . 2 6 6 DG H2' H 1 2.54 . . . . . . . . 26 DG H2' . 50625 1 196 . 2 . 2 6 6 DG H2'' H 1 2.72 . . . . . . . . 26 DG H2'' . 50625 1 197 . 2 . 2 6 6 DG H4' H 1 4.39 . . . . . . . . 26 DG H4' . 50625 1 198 . 2 . 2 6 6 DG H5' H 1 4.26 . . . . . . . . 26 DG H5' . 50625 1 199 . 2 . 2 6 6 DG H8 H 1 8.11 . . . . . . . . 26 DG H8 . 50625 1 200 . 2 . 2 6 6 DG H21 H 1 8.41 . . . . . . . . 26 DG H21 . 50625 1 201 . 2 . 2 6 6 DG H22 H 1 7.75 . . . . . . . . 26 DG H22 . 50625 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50625 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chem_shift_list_13C_15N _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-15N HSQC' . . . 50625 2 2 '2D 1H-13C HSQC' . . . 50625 2 3 '2D 1H-1H NOESY' . . . 50625 2 4 '2D 1H-1H NOESY' . . . 50625 2 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 2 $software_2 . . 50625 2 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 C8 C 13 142.03 . . . . . . . . 1 DG C8 . 50625 2 2 . 1 . 1 1 1 DG N1 N 15 144.35 . . . . . . . . 1 DG N1 . 50625 2 3 . 1 . 1 2 2 DG C8 C 13 139.94 . . . . . . . . 2 DG C8 . 50625 2 4 . 1 . 1 2 2 DG N1 N 15 144.80 . . . . . . . . 2 DG N1 . 50625 2 5 . 1 . 1 3 3 DG C8 C 13 138.36 . . . . . . . . 3 DG C8 . 50625 2 6 . 1 . 1 3 3 DG N1 N 15 144.44 . . . . . . . . 3 DG N1 . 50625 2 7 . 1 . 1 4 4 DT C6 C 13 139.13 . . . . . . . . 4 DT C6 . 50625 2 8 . 1 . 1 5 5 DT C6 C 13 139.00 . . . . . . . . 5 DT C6 . 50625 2 9 . 1 . 1 6 6 DA C2 C 13 153.89 . . . . . . . . 6 DA C2 . 50625 2 10 . 1 . 1 6 6 DA C8 C 13 141.66 . . . . . . . . 6 DA C8 . 50625 2 11 . 1 . 1 7 7 DG C8 C 13 141.53 . . . . . . . . 7 DG C8 . 50625 2 12 . 1 . 1 7 7 DG N1 N 15 143.98 . . . . . . . . 7 DG N1 . 50625 2 13 . 1 . 1 8 8 DG C8 C 13 142.14 . . . . . . . . 8 DG C8 . 50625 2 14 . 1 . 1 8 8 DG N1 N 15 142.53 . . . . . . . . 8 DG N1 . 50625 2 15 . 1 . 1 9 9 DG C8 C 13 137.83 . . . . . . . . 9 DG C8 . 50625 2 16 . 1 . 1 9 9 DG N1 N 15 143.42 . . . . . . . . 9 DG N1 . 50625 2 17 . 1 . 1 10 10 DT C6 C 13 140.30 . . . . . . . . 10 DT C6 . 50625 2 18 . 1 . 1 11 11 DT C6 C 13 138.09 . . . . . . . . 11 DT C6 . 50625 2 19 . 1 . 1 12 12 DA C2 C 13 155.92 . . . . . . . . 12 DA C2 . 50625 2 20 . 1 . 1 12 12 DA C8 C 13 141.06 . . . . . . . . 12 DA C8 . 50625 2 21 . 1 . 1 13 13 DG C8 C 13 142.07 . . . . . . . . 13 DG C8 . 50625 2 22 . 1 . 1 13 13 DG N1 N 15 144.27 . . . . . . . . 13 DG N1 . 50625 2 23 . 1 . 1 14 14 DG C8 C 13 137.02 . . . . . . . . 14 DG C8 . 50625 2 24 . 1 . 1 14 14 DG N1 N 15 143.22 . . . . . . . . 14 DG N1 . 50625 2 25 . 1 . 1 15 15 DG C8 C 13 139.22 . . . . . . . . 15 DG C8 . 50625 2 26 . 1 . 1 15 15 DG N1 N 15 144.37 . . . . . . . . 15 DG N1 . 50625 2 27 . 2 . 2 1 1 DT C6 C 13 140.01 . . . . . . . . 21 DT C6 . 50625 2 28 . 2 . 2 2 2 DT C6 C 13 138.40 . . . . . . . . 22 DT C6 . 50625 2 29 . 2 . 2 3 3 DA C2 C 13 154.60 . . . . . . . . 23 DA C2 . 50625 2 30 . 2 . 2 3 3 DA C8 C 13 140.32 . . . . . . . . 23 DA C8 . 50625 2 31 . 2 . 2 4 4 DG C8 C 13 142.14 . . . . . . . . 24 DG C8 . 50625 2 32 . 2 . 2 4 4 DG N1 N 15 144.15 . . . . . . . . 24 DG N1 . 50625 2 33 . 2 . 2 5 5 DG C8 C 13 138.51 . . . . . . . . 25 DG C8 . 50625 2 34 . 2 . 2 5 5 DG N1 N 15 144.08 . . . . . . . . 25 DG N1 . 50625 2 35 . 2 . 2 6 6 DG C8 C 13 139.04 . . . . . . . . 26 DG C8 . 50625 2 36 . 2 . 2 6 6 DG N1 N 15 145.59 . . . . . . . . 26 DG N1 . 50625 2 stop_ save_