################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28081 _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 $chemical_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' . . . 28081 1 2 '2D 1H-1H NOESY' . . . 28081 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 11.11 . . . . . . . . 1 DG H1 . 28081 1 2 . 1 . 1 1 1 DG H1' H 1 6.18 . . . . . . . . 1 DG H1' . 28081 1 3 . 1 . 1 1 1 DG H2' H 1 2.29 . . . . . . . . 1 DG H2' . 28081 1 4 . 1 . 1 1 1 DG H2'' H 1 2.70 . . . . . . . . 1 DG H2'' . 28081 1 5 . 1 . 1 1 1 DG H3' H 1 4.96 . . . . . . . . 1 DG H3' . 28081 1 6 . 1 . 1 1 1 DG H4' H 1 4.41 . . . . . . . . 1 DG H4' . 28081 1 7 . 1 . 1 1 1 DG H5' H 1 3.94 . . . . . . . . 1 DG H5' . 28081 1 8 . 1 . 1 1 1 DG H5'' H 1 4.03 . . . . . . . . 1 DG H5'' . 28081 1 9 . 1 . 1 1 1 DG H8 H 1 8.05 . . . . . . . . 1 DG H8 . 28081 1 10 . 1 . 1 1 1 DG H21 H 1 6.30 . . . . . . . . 1 DG H21 . 28081 1 11 . 1 . 1 1 1 DG H22 H 1 9.89 . . . . . . . . 1 DG H22 . 28081 1 12 . 1 . 1 2 2 DT H1' H 1 6.48 . . . . . . . . 2 DT H1' . 28081 1 13 . 1 . 1 2 2 DT H2' H 1 2.47 . . . . . . . . 2 DT H2' . 28081 1 14 . 1 . 1 2 2 DT H2'' H 1 2.61 . . . . . . . . 2 DT H2'' . 28081 1 15 . 1 . 1 2 2 DT H4' H 1 4.42 . . . . . . . . 2 DT H4' . 28081 1 16 . 1 . 1 2 2 DT H6 H 1 7.88 . . . . . . . . 2 DT H6 . 28081 1 17 . 1 . 1 2 2 DT H71 H 1 2.03 . . . . . . . . 2 DT H71 . 28081 1 18 . 1 . 1 2 2 DT H72 H 1 2.03 . . . . . . . . 2 DT H72 . 28081 1 19 . 1 . 1 2 2 DT H73 H 1 2.03 . . . . . . . . 2 DT H73 . 28081 1 20 . 1 . 1 3 3 DT H1' H 1 5.69 . . . . . . . . 3 DT H1' . 28081 1 21 . 1 . 1 3 3 DT H2' H 1 1.99 . . . . . . . . 3 DT H2' . 28081 1 22 . 1 . 1 3 3 DT H2'' H 1 2.20 . . . . . . . . 3 DT H2'' . 28081 1 23 . 1 . 1 3 3 DT H3 H 1 14.24 . . . . . . . . 3 DT H3 . 28081 1 24 . 1 . 1 3 3 DT H3' H 1 4.66 . . . . . . . . 3 DT H3' . 28081 1 25 . 1 . 1 3 3 DT H4' H 1 4.03 . . . . . . . . 3 DT H4' . 28081 1 26 . 1 . 1 3 3 DT H5' H 1 2.83 . . . . . . . . 3 DT H5' . 28081 1 27 . 1 . 1 3 3 DT H5'' H 1 3.55 . . . . . . . . 3 DT H5'' . 28081 1 28 . 1 . 1 3 3 DT H6 H 1 7.07 . . . . . . . . 3 DT H6 . 28081 1 29 . 1 . 1 3 3 DT H71 H 1 1.65 . . . . . . . . 3 DT H71 . 28081 1 30 . 1 . 1 3 3 DT H72 H 1 1.65 . . . . . . . . 3 DT H72 . 28081 1 31 . 1 . 1 3 3 DT H73 H 1 1.65 . . . . . . . . 3 DT H73 . 28081 1 32 . 1 . 1 4 4 DA H1' H 1 6.17 . . . . . . . . 4 DA H1' . 28081 1 33 . 1 . 1 4 4 DA H2 H 1 7.77 . . . . . . . . 4 DA H2 . 28081 1 34 . 1 . 1 4 4 DA H2' H 1 2.04 . . . . . . . . 4 DA H2' . 28081 1 35 . 1 . 1 4 4 DA H2'' H 1 2.54 . . . . . . . . 4 DA H2'' . 28081 1 36 . 1 . 1 4 4 DA H3' H 1 4.72 . . . . . . . . 4 DA H3' . 28081 1 37 . 1 . 1 4 4 DA H4' H 1 3.97 . . . . . . . . 4 DA H4' . 28081 1 38 . 1 . 1 4 4 DA H5' H 1 3.55 . . . . . . . . 4 DA H5' . 28081 1 39 . 1 . 1 4 4 DA H8 H 1 7.93 . . . . . . . . 4 DA H8 . 28081 1 40 . 1 . 1 5 5 DG H1 H 1 11.84 . . . . . . . . 5 DG H1 . 28081 1 41 . 1 . 1 5 5 DG H1' H 1 6.07 . . . . . . . . 5 DG H1' . 28081 1 42 . 1 . 1 5 5 DG H2' H 1 2.41 . . . . . . . . 5 DG H2' . 28081 1 43 . 1 . 1 5 5 DG H2'' H 1 2.61 . . . . . . . . 5 DG H2'' . 28081 1 44 . 1 . 1 5 5 DG H4' H 1 4.19 . . . . . . . . 5 DG H4' . 28081 1 45 . 1 . 1 5 5 DG H8 H 1 7.70 . . . . . . . . 5 DG H8 . 28081 1 46 . 1 . 1 5 5 DG H21 H 1 7.16 . . . . . . . . 5 DG H21 . 28081 1 47 . 1 . 1 5 5 DG H22 H 1 9.74 . . . . . . . . 5 DG H22 . 28081 1 48 . 1 . 1 6 6 DG H1 H 1 11.68 . . . . . . . . 6 DG H1 . 28081 1 49 . 1 . 1 6 6 DG H1' H 1 6.36 . . . . . . . . 6 DG H1' . 28081 1 50 . 1 . 1 6 6 DG H2' H 1 2.58 . . . . . . . . 6 DG H2' . 28081 1 51 . 1 . 1 6 6 DG H2'' H 1 2.94 . . . . . . . . 6 DG H2'' . 28081 1 52 . 1 . 1 6 6 DG H4' H 1 4.37 . . . . . . . . 6 DG H4' . 28081 1 53 . 1 . 1 6 6 DG H8 H 1 8.29 . . . . . . . . 6 DG H8 . 28081 1 54 . 1 . 1 6 6 DG H21 H 1 6.89 . . . . . . . . 6 DG H21 . 28081 1 55 . 1 . 1 6 6 DG H22 H 1 9.89 . . . . . . . . 6 DG H22 . 28081 1 56 . 1 . 1 7 7 DG H1 H 1 11.40 . . . . . . . . 7 DG H1 . 28081 1 57 . 1 . 1 7 7 DG H1' H 1 6.04 . . . . . . . . 7 DG H1' . 28081 1 58 . 1 . 1 7 7 DG H2' H 1 2.35 . . . . . . . . 7 DG H2' . 28081 1 59 . 1 . 1 7 7 DG H2'' H 1 2.63 . . . . . . . . 7 DG H2'' . 28081 1 60 . 1 . 1 7 7 DG H3' H 1 4.80 . . . . . . . . 7 DG H3' . 28081 1 61 . 1 . 1 7 7 DG H4' H 1 4.29 . . . . . . . . 7 DG H4' . 28081 1 62 . 1 . 1 7 7 DG H5' H 1 3.92 . . . . . . . . 7 DG H5' . 28081 1 63 . 1 . 1 7 7 DG H5'' H 1 4.06 . . . . . . . . 7 DG H5'' . 28081 1 64 . 1 . 1 7 7 DG H8 H 1 7.97 . . . . . . . . 7 DG H8 . 28081 1 65 . 1 . 1 7 7 DG H21 H 1 6.08 . . . . . . . . 7 DG H21 . 28081 1 66 . 1 . 1 7 7 DG H22 H 1 9.83 . . . . . . . . 7 DG H22 . 28081 1 67 . 1 . 1 8 8 DT H1' H 1 6.08 . . . . . . . . 8 DT H1' . 28081 1 68 . 1 . 1 8 8 DT H2' H 1 2.24 . . . . . . . . 8 DT H2' . 28081 1 69 . 1 . 1 8 8 DT H2'' H 1 2.46 . . . . . . . . 8 DT H2'' . 28081 1 70 . 1 . 1 8 8 DT H3' H 1 4.70 . . . . . . . . 8 DT H3' . 28081 1 71 . 1 . 1 8 8 DT H4' H 1 4.23 . . . . . . . . 8 DT H4' . 28081 1 72 . 1 . 1 8 8 DT H6 H 1 7.62 . . . . . . . . 8 DT H6 . 28081 1 73 . 1 . 1 8 8 DT H71 H 1 1.92 . . . . . . . . 8 DT H71 . 28081 1 74 . 1 . 1 8 8 DT H72 H 1 1.92 . . . . . . . . 8 DT H72 . 28081 1 75 . 1 . 1 8 8 DT H73 H 1 1.92 . . . . . . . . 8 DT H73 . 28081 1 76 . 1 . 1 9 9 DT H1' H 1 6.03 . . . . . . . . 9 DT H1' . 28081 1 77 . 1 . 1 9 9 DT H2' H 1 1.82 . . . . . . . . 9 DT H2' . 28081 1 78 . 1 . 1 9 9 DT H2'' H 1 2.19 . . . . . . . . 9 DT H2'' . 28081 1 79 . 1 . 1 9 9 DT H3' H 1 4.56 . . . . . . . . 9 DT H3' . 28081 1 80 . 1 . 1 9 9 DT H4' H 1 3.93 . . . . . . . . 9 DT H4' . 28081 1 81 . 1 . 1 9 9 DT H6 H 1 7.32 . . . . . . . . 9 DT H6 . 28081 1 82 . 1 . 1 9 9 DT H71 H 1 1.81 . . . . . . . . 9 DT H71 . 28081 1 83 . 1 . 1 9 9 DT H72 H 1 1.81 . . . . . . . . 9 DT H72 . 28081 1 84 . 1 . 1 9 9 DT H73 H 1 1.81 . . . . . . . . 9 DT H73 . 28081 1 85 . 1 . 1 10 10 DA H1' H 1 5.92 . . . . . . . . 10 DA H1' . 28081 1 86 . 1 . 1 10 10 DA H2 H 1 7.55 . . . . . . . . 10 DA H2 . 28081 1 87 . 1 . 1 10 10 DA H2' H 1 1.97 . . . . . . . . 10 DA H2' . 28081 1 88 . 1 . 1 10 10 DA H2'' H 1 1.98 . . . . . . . . 10 DA H2'' . 28081 1 89 . 1 . 1 10 10 DA H3' H 1 4.70 . . . . . . . . 10 DA H3' . 28081 1 90 . 1 . 1 10 10 DA H4' H 1 3.99 . . . . . . . . 10 DA H4' . 28081 1 91 . 1 . 1 10 10 DA H5' H 1 2.92 . . . . . . . . 10 DA H5' . 28081 1 92 . 1 . 1 10 10 DA H5'' H 1 3.53 . . . . . . . . 10 DA H5'' . 28081 1 93 . 1 . 1 10 10 DA H8 H 1 7.87 . . . . . . . . 10 DA H8 . 28081 1 94 . 1 . 1 11 11 DG H1 H 1 10.96 . . . . . . . . 11 DG H1 . 28081 1 95 . 1 . 1 11 11 DG H1' H 1 5.87 . . . . . . . . 11 DG H1' . 28081 1 96 . 1 . 1 11 11 DG H2' H 1 2.37 . . . . . . . . 11 DG H2' . 28081 1 97 . 1 . 1 11 11 DG H2'' H 1 2.97 . . . . . . . . 11 DG H2'' . 28081 1 98 . 1 . 1 11 11 DG H3' H 1 4.55 . . . . . . . . 11 DG H3' . 28081 1 99 . 1 . 1 11 11 DG H4' H 1 4.07 . . . . . . . . 11 DG H4' . 28081 1 100 . 1 . 1 11 11 DG H5' H 1 4.38 . . . . . . . . 11 DG H5' . 28081 1 101 . 1 . 1 11 11 DG H8 H 1 7.41 . . . . . . . . 11 DG H8 . 28081 1 102 . 1 . 1 11 11 DG H21 H 1 7.00 . . . . . . . . 11 DG H21 . 28081 1 103 . 1 . 1 11 11 DG H22 H 1 9.41 . . . . . . . . 11 DG H22 . 28081 1 104 . 1 . 1 12 12 DG H1 H 1 11.50 . . . . . . . . 12 DG H1 . 28081 1 105 . 1 . 1 12 12 DG H1' H 1 6.09 . . . . . . . . 12 DG H1' . 28081 1 106 . 1 . 1 12 12 DG H2' H 1 2.56 . . . . . . . . 12 DG H2' . 28081 1 107 . 1 . 1 12 12 DG H2'' H 1 2.69 . . . . . . . . 12 DG H2'' . 28081 1 108 . 1 . 1 12 12 DG H3' H 1 4.79 . . . . . . . . 12 DG H3' . 28081 1 109 . 1 . 1 12 12 DG H4' H 1 4.28 . . . . . . . . 12 DG H4' . 28081 1 110 . 1 . 1 12 12 DG H8 H 1 7.55 . . . . . . . . 12 DG H8 . 28081 1 111 . 1 . 1 12 12 DG H21 H 1 6.66 . . . . . . . . 12 DG H21 . 28081 1 112 . 1 . 1 12 12 DG H22 H 1 10.00 . . . . . . . . 12 DG H22 . 28081 1 113 . 1 . 1 13 13 DG H1' H 1 5.91 . . . . . . . . 13 DG H1' . 28081 1 114 . 1 . 1 13 13 DG H2' H 1 2.49 . . . . . . . . 13 DG H2' . 28081 1 115 . 1 . 1 13 13 DG H2'' H 1 2.53 . . . . . . . . 13 DG H2'' . 28081 1 116 . 1 . 1 13 13 DG H3' H 1 4.72 . . . . . . . . 13 DG H3' . 28081 1 117 . 1 . 1 13 13 DG H4' H 1 4.11 . . . . . . . . 13 DG H4' . 28081 1 118 . 1 . 1 13 13 DG H8 H 1 7.73 . . . . . . . . 13 DG H8 . 28081 1 119 . 1 . 1 14 14 DT H1' H 1 5.96 . . . . . . . . 14 DT H1' . 28081 1 120 . 1 . 1 14 14 DT H2' H 1 2.20 . . . . . . . . 14 DT H2' . 28081 1 121 . 1 . 1 14 14 DT H2'' H 1 2.36 . . . . . . . . 14 DT H2'' . 28081 1 122 . 1 . 1 14 14 DT H3' H 1 4.76 . . . . . . . . 14 DT H3' . 28081 1 123 . 1 . 1 14 14 DT H4' H 1 3.99 . . . . . . . . 14 DT H4' . 28081 1 124 . 1 . 1 14 14 DT H5' H 1 3.98 . . . . . . . . 14 DT H5' . 28081 1 125 . 1 . 1 14 14 DT H5'' H 1 4.12 . . . . . . . . 14 DT H5'' . 28081 1 126 . 1 . 1 14 14 DT H6 H 1 7.43 . . . . . . . . 14 DT H6 . 28081 1 127 . 1 . 1 14 14 DT H71 H 1 1.55 . . . . . . . . 14 DT H71 . 28081 1 128 . 1 . 1 14 14 DT H72 H 1 1.55 . . . . . . . . 14 DT H72 . 28081 1 129 . 1 . 1 14 14 DT H73 H 1 1.55 . . . . . . . . 14 DT H73 . 28081 1 130 . 1 . 1 15 15 DT H1' H 1 5.91 . . . . . . . . 15 DT H1' . 28081 1 131 . 1 . 1 15 15 DT H2' H 1 1.76 . . . . . . . . 15 DT H2' . 28081 1 132 . 1 . 1 15 15 DT H2'' H 1 2.26 . . . . . . . . 15 DT H2'' . 28081 1 133 . 1 . 1 15 15 DT H3' H 1 4.74 . . . . . . . . 15 DT H3' . 28081 1 134 . 1 . 1 15 15 DT H4' H 1 3.99 . . . . . . . . 15 DT H4' . 28081 1 135 . 1 . 1 15 15 DT H6 H 1 7.35 . . . . . . . . 15 DT H6 . 28081 1 136 . 1 . 1 15 15 DT H71 H 1 1.75 . . . . . . . . 15 DT H71 . 28081 1 137 . 1 . 1 15 15 DT H72 H 1 1.75 . . . . . . . . 15 DT H72 . 28081 1 138 . 1 . 1 15 15 DT H73 H 1 1.75 . . . . . . . . 15 DT H73 . 28081 1 139 . 1 . 1 16 16 DA H1' H 1 6.61 . . . . . . . . 16 DA H1' . 28081 1 140 . 1 . 1 16 16 DA H2 H 1 8.52 . . . . . . . . 16 DA H2 . 28081 1 141 . 1 . 1 16 16 DA H2' H 1 2.94 . . . . . . . . 16 DA H2' . 28081 1 142 . 1 . 1 16 16 DA H2'' H 1 3.05 . . . . . . . . 16 DA H2'' . 28081 1 143 . 1 . 1 16 16 DA H3' H 1 5.22 . . . . . . . . 16 DA H3' . 28081 1 144 . 1 . 1 16 16 DA H4' H 1 4.69 . . . . . . . . 16 DA H4' . 28081 1 145 . 1 . 1 16 16 DA H5' H 1 4.08 . . . . . . . . 16 DA H5' . 28081 1 146 . 1 . 1 16 16 DA H5'' H 1 4.20 . . . . . . . . 16 DA H5'' . 28081 1 147 . 1 . 1 16 16 DA H8 H 1 8.54 . . . . . . . . 16 DA H8 . 28081 1 148 . 1 . 1 17 17 DG H1 H 1 11.27 . . . . . . . . 17 DG H1 . 28081 1 149 . 1 . 1 17 17 DG H1' H 1 6.04 . . . . . . . . 17 DG H1' . 28081 1 150 . 1 . 1 17 17 DG H2' H 1 3.02 . . . . . . . . 17 DG H2' . 28081 1 151 . 1 . 1 17 17 DG H2'' H 1 3.64 . . . . . . . . 17 DG H2'' . 28081 1 152 . 1 . 1 17 17 DG H3' H 1 5.11 . . . . . . . . 17 DG H3' . 28081 1 153 . 1 . 1 17 17 DG H4' H 1 4.73 . . . . . . . . 17 DG H4' . 28081 1 154 . 1 . 1 17 17 DG H8 H 1 7.23 . . . . . . . . 17 DG H8 . 28081 1 155 . 1 . 1 17 17 DG H21 H 1 7.17 . . . . . . . . 17 DG H21 . 28081 1 156 . 1 . 1 17 17 DG H22 H 1 9.03 . . . . . . . . 17 DG H22 . 28081 1 157 . 1 . 1 18 18 DG H1 H 1 10.97 . . . . . . . . 18 DG H1 . 28081 1 158 . 1 . 1 18 18 DG H1' H 1 6.22 . . . . . . . . 18 DG H1' . 28081 1 159 . 1 . 1 18 18 DG H2' H 1 2.46 . . . . . . . . 18 DG H2' . 28081 1 160 . 1 . 1 18 18 DG H2'' H 1 3.57 . . . . . . . . 18 DG H2'' . 28081 1 161 . 1 . 1 18 18 DG H3' H 1 4.80 . . . . . . . . 18 DG H3' . 28081 1 162 . 1 . 1 18 18 DG H4' H 1 4.29 . . . . . . . . 18 DG H4' . 28081 1 163 . 1 . 1 18 18 DG H5' H 1 4.36 . . . . . . . . 18 DG H5' . 28081 1 164 . 1 . 1 18 18 DG H5'' H 1 4.52 . . . . . . . . 18 DG H5'' . 28081 1 165 . 1 . 1 18 18 DG H8 H 1 7.84 . . . . . . . . 18 DG H8 . 28081 1 166 . 1 . 1 18 18 DG H21 H 1 6.64 . . . . . . . . 18 DG H21 . 28081 1 167 . 1 . 1 18 18 DG H22 H 1 9.77 . . . . . . . . 18 DG H22 . 28081 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 28081 _Assigned_chem_shift_list.ID 2 _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 $chemical_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 3 '2D 1H-15N HSQC' . . . 28081 2 4 '2D 1H-13C HSQC' . . . 28081 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 13 138.14 . . . . . . . . 1 DG C8 . 28081 2 2 . 1 . 1 1 1 DG N1 N 15 144.56 . . . . . . . . 1 DG N1 . 28081 2 3 . 1 . 1 2 2 DT C6 C 13 140.09 . . . . . . . . 2 DT C6 . 28081 2 4 . 1 . 1 2 2 DT C7 C 13 14.51 . . . . . . . . 2 DT C7 . 28081 2 5 . 1 . 1 3 3 DT C6 C 13 138.21 . . . . . . . . 3 DT C6 . 28081 2 6 . 1 . 1 3 3 DT C7 C 13 14.86 . . . . . . . . 3 DT C7 . 28081 2 7 . 1 . 1 3 3 DT N3 N 15 160.84 . . . . . . . . 3 DT N3 . 28081 2 8 . 1 . 1 4 4 DA C2 C 13 154.63 . . . . . . . . 4 DA C2 . 28081 2 9 . 1 . 1 4 4 DA C8 C 13 141.03 . . . . . . . . 4 DA C8 . 28081 2 10 . 1 . 1 5 5 DG C8 C 13 141.73 . . . . . . . . 5 DG C8 . 28081 2 11 . 1 . 1 5 5 DG N1 N 15 145.05 . . . . . . . . 5 DG N1 . 28081 2 12 . 1 . 1 6 6 DG C8 C 13 139.39 . . . . . . . . 6 DG C8 . 28081 2 13 . 1 . 1 6 6 DG N1 N 15 145.13 . . . . . . . . 6 DG N1 . 28081 2 14 . 1 . 1 7 7 DG C8 C 13 138.06 . . . . . . . . 7 DG C8 . 28081 2 15 . 1 . 1 7 7 DG N1 N 15 144.67 . . . . . . . . 7 DG N1 . 28081 2 16 . 1 . 1 8 8 DT C6 C 13 138.99 . . . . . . . . 8 DT C6 . 28081 2 17 . 1 . 1 8 8 DT C7 C 13 14.49 . . . . . . . . 8 DT C7 . 28081 2 18 . 1 . 1 9 9 DT C6 C 13 139.29 . . . . . . . . 9 DT C6 . 28081 2 19 . 1 . 1 9 9 DT C7 C 13 14.70 . . . . . . . . 9 DT C7 . 28081 2 20 . 1 . 1 10 10 DA C2 C 13 153.84 . . . . . . . . 10 DA C2 . 28081 2 21 . 1 . 1 10 10 DA C8 C 13 141.14 . . . . . . . . 10 DA C8 . 28081 2 22 . 1 . 1 11 11 DG C8 C 13 141.53 . . . . . . . . 11 DG C8 . 28081 2 23 . 1 . 1 11 11 DG N1 N 15 144.59 . . . . . . . . 11 DG N1 . 28081 2 24 . 1 . 1 12 12 DG C8 C 13 137.43 . . . . . . . . 12 DG C8 . 28081 2 25 . 1 . 1 12 12 DG N1 N 15 144.58 . . . . . . . . 12 DG N1 . 28081 2 26 . 1 . 1 13 13 DG C8 C 13 140.17 . . . . . . . . 13 DG C8 . 28081 2 27 . 1 . 1 14 14 DT C6 C 13 139.46 . . . . . . . . 14 DT C6 . 28081 2 28 . 1 . 1 14 14 DT C7 C 13 14.06 . . . . . . . . 14 DT C7 . 28081 2 29 . 1 . 1 15 15 DT C6 C 13 139.04 . . . . . . . . 15 DT C6 . 28081 2 30 . 1 . 1 15 15 DT C7 C 13 14.39 . . . . . . . . 15 DT C7 . 28081 2 31 . 1 . 1 16 16 DA C2 C 13 156.54 . . . . . . . . 16 DA C2 . 28081 2 32 . 1 . 1 16 16 DA C8 C 13 141.22 . . . . . . . . 16 DA C8 . 28081 2 33 . 1 . 1 17 17 DG C8 C 13 141.14 . . . . . . . . 17 DG C8 . 28081 2 34 . 1 . 1 17 17 DG N1 N 15 144.54 . . . . . . . . 17 DG N1 . 28081 2 35 . 1 . 1 18 18 DG C8 C 13 138.21 . . . . . . . . 18 DG C8 . 28081 2 36 . 1 . 1 18 18 DG N1 N 15 143.74 . . . . . . . . 18 DG N1 . 28081 2 stop_ save_