################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4692 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4692 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 CH HN3 H 1 15.43 . . 1 . . . . . . . . 4692 1 2 . 1 1 1 1 CH H41 H 1 8.91 . . 1 . . . . . . . . 4692 1 3 . 1 1 1 1 CH H42 H 1 7.92 . . 1 . . . . . . . . 4692 1 4 . 1 1 1 1 CH H5 H 1 5.89 . . 1 . . . . . . . . 4692 1 5 . 1 1 1 1 CH H6 H 1 7.81 . . 1 . . . . . . . . 4692 1 6 . 1 1 1 1 CH H1' H 1 6.09 . . 1 . . . . . . . . 4692 1 7 . 1 1 1 1 CH H2' H 1 2.13 . . 1 . . . . . . . . 4692 1 8 . 1 1 1 1 CH H2'' H 1 1.52 . . 1 . . . . . . . . 4692 1 9 . 1 1 1 1 CH H3' H 1 4.80 . . 1 . . . . . . . . 4692 1 10 . 1 1 1 1 CH H4' H 1 4.10 . . 1 . . . . . . . . 4692 1 11 . 1 1 1 1 CH H5' H 1 4.02 . . 9 . . . . . . . . 4692 1 12 . 1 1 1 1 CH H5'' H 1 3.89 . . 9 . . . . . . . . 4692 1 13 . 1 1 2 2 CH HN3 H 1 15.54 . . 1 . . . . . . . . 4692 1 14 . 1 1 2 2 CH H41 H 1 9.56 . . 1 . . . . . . . . 4692 1 15 . 1 1 2 2 CH H42 H 1 8.31 . . 1 . . . . . . . . 4692 1 16 . 1 1 2 2 CH H5 H 1 5.97 . . 1 . . . . . . . . 4692 1 17 . 1 1 2 2 CH H6 H 1 7.76 . . 1 . . . . . . . . 4692 1 18 . 1 1 2 2 CH H1' H 1 6.46 . . 1 . . . . . . . . 4692 1 19 . 1 1 2 2 CH H2' H 1 2.24 . . 1 . . . . . . . . 4692 1 20 . 1 1 2 2 CH H2'' H 1 2.60 . . 1 . . . . . . . . 4692 1 21 . 1 1 2 2 CH H3' H 1 4.83 . . 1 . . . . . . . . 4692 1 22 . 1 1 2 2 CH H4' H 1 4.19 . . 1 . . . . . . . . 4692 1 23 . 1 1 2 2 CH H5' H 1 4.31 . . 9 . . . . . . . . 4692 1 24 . 1 1 2 2 CH H5'' H 1 4.10 . . 9 . . . . . . . . 4692 1 25 . 1 1 2 2 CH P P 31 -3.98 . . 1 . . . . . . . . 4692 1 26 . 1 1 3 3 CH HN3 H 1 15.67 . . 1 . . . . . . . . 4692 1 27 . 1 1 3 3 CH H41 H 1 9.16 . . 1 . . . . . . . . 4692 1 28 . 1 1 3 3 CH H42 H 1 8.40 . . 1 . . . . . . . . 4692 1 29 . 1 1 3 3 CH H5 H 1 6.03 . . 1 . . . . . . . . 4692 1 30 . 1 1 3 3 CH H6 H 1 7.83 . . 1 . . . . . . . . 4692 1 31 . 1 1 3 3 CH H1' H 1 6.53 . . 1 . . . . . . . . 4692 1 32 . 1 1 3 3 CH H2' H 1 2.33 . . 1 . . . . . . . . 4692 1 33 . 1 1 3 3 CH H2'' H 1 2.54 . . 1 . . . . . . . . 4692 1 34 . 1 1 3 3 CH H3' H 1 4.79 . . 1 . . . . . . . . 4692 1 35 . 1 1 3 3 CH H4' H 1 4.02 . . 1 . . . . . . . . 4692 1 36 . 1 1 3 3 CH H5' H 1 4.35 . . 9 . . . . . . . . 4692 1 37 . 1 1 3 3 CH H5'' H 1 4.08 . . 9 . . . . . . . . 4692 1 38 . 1 1 3 3 CH P P 31 -3.64 . . 1 . . . . . . . . 4692 1 39 . 1 1 4 4 DT H3 H 1 10.79 . . 1 . . . . . . . . 4692 1 40 . 1 1 4 4 DT H71 H 1 1.79 . . 1 . . . . . . . . 4692 1 41 . 1 1 4 4 DT H72 H 1 1.79 . . 1 . . . . . . . . 4692 1 42 . 1 1 4 4 DT H73 H 1 1.79 . . 1 . . . . . . . . 4692 1 43 . 1 1 4 4 DT H6 H 1 6.97 . . 1 . . . . . . . . 4692 1 44 . 1 1 4 4 DT H1' H 1 5.50 . . 1 . . . . . . . . 4692 1 45 . 1 1 4 4 DT H2' H 1 1.63 . . 1 . . . . . . . . 4692 1 46 . 1 1 4 4 DT H2'' H 1 1.74 . . 1 . . . . . . . . 4692 1 47 . 1 1 4 4 DT H3' H 1 4.67 . . 1 . . . . . . . . 4692 1 48 . 1 1 4 4 DT H4' H 1 4.13 . . 1 . . . . . . . . 4692 1 49 . 1 1 4 4 DT H5' H 1 3.91 . . 9 . . . . . . . . 4692 1 50 . 1 1 4 4 DT H5'' H 1 3.74 . . 9 . . . . . . . . 4692 1 51 . 1 1 4 4 DT P P 31 -3.71 . . 1 . . . . . . . . 4692 1 52 . 1 1 5 5 DA H2 H 1 7.67 . . 1 . . . . . . . . 4692 1 53 . 1 1 5 5 DA H8 H 1 7.27 . . 1 . . . . . . . . 4692 1 54 . 1 1 5 5 DA H1' H 1 6.15 . . 1 . . . . . . . . 4692 1 55 . 1 1 5 5 DA H2' H 1 2.40 . . 1 . . . . . . . . 4692 1 56 . 1 1 5 5 DA H2'' H 1 2.89 . . 1 . . . . . . . . 4692 1 57 . 1 1 5 5 DA H3' H 1 4.85 . . 1 . . . . . . . . 4692 1 58 . 1 1 5 5 DA H4' H 1 4.55 . . 1 . . . . . . . . 4692 1 59 . 1 1 5 5 DA H5' H 1 4.10 . . 9 . . . . . . . . 4692 1 60 . 1 1 5 5 DA H5'' H 1 3.93 . . 9 . . . . . . . . 4692 1 61 . 1 1 5 5 DA P P 31 -3.91 . . 1 . . . . . . . . 4692 1 62 . 1 1 6 6 DA H2 H 1 8.31 . . 1 . . . . . . . . 4692 1 63 . 1 1 6 6 DA H8 H 1 8.43 . . 1 . . . . . . . . 4692 1 64 . 1 1 6 6 DA H1' H 1 6.68 . . 1 . . . . . . . . 4692 1 65 . 1 1 6 6 DA H2' H 1 2.48 . . 1 . . . . . . . . 4692 1 66 . 1 1 6 6 DA H2'' H 1 2.86 . . 1 . . . . . . . . 4692 1 67 . 1 1 6 6 DA H3' H 1 5.22 . . 1 . . . . . . . . 4692 1 68 . 1 1 6 6 DA H4' H 1 4.62 . . 1 . . . . . . . . 4692 1 69 . 1 1 6 6 DA H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 70 . 1 1 6 6 DA H5'' H 1 4.17 . . 9 . . . . . . . . 4692 1 71 . 1 1 6 6 DA P P 31 -2.81 . . 1 . . . . . . . . 4692 1 72 . 1 1 7 7 5MC HN41 H 1 10.11 . . 1 . . . . . . . . 4692 1 73 . 1 1 7 7 5MC HN42 H 1 9.56 . . 1 . . . . . . . . 4692 1 74 . 1 1 7 7 5MC HM51 H 1 2.27 . . 2 . . . . . . . . 4692 1 75 . 1 1 7 7 5MC HM52 H 1 2.27 . . 2 . . . . . . . . 4692 1 76 . 1 1 7 7 5MC HM53 H 1 2.27 . . 2 . . . . . . . . 4692 1 77 . 1 1 7 7 5MC H6 H 1 7.94 . . 1 . . . . . . . . 4692 1 78 . 1 1 7 7 5MC H1' H 1 6.12 . . 1 . . . . . . . . 4692 1 79 . 1 1 7 7 5MC H2' H 1 2.16 . . 1 . . . . . . . . 4692 1 80 . 1 1 7 7 5MC H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 81 . 1 1 7 7 5MC H3' H 1 5.11 . . 1 . . . . . . . . 4692 1 82 . 1 1 7 7 5MC H4' H 1 4.38 . . 1 . . . . . . . . 4692 1 83 . 1 1 7 7 5MC H5' H 1 4.50 . . 9 . . . . . . . . 4692 1 84 . 1 1 7 7 5MC H5'' H 1 4.31 . . 9 . . . . . . . . 4692 1 85 . 1 1 7 7 5MC P P 31 -4.88 . . 1 . . . . . . . . 4692 1 86 . 1 1 8 8 DC H41 H 1 9.85 . . 1 . . . . . . . . 4692 1 87 . 1 1 8 8 DC H42 H 1 8.37 . . 1 . . . . . . . . 4692 1 88 . 1 1 8 8 DC H5 H 1 5.99 . . 1 . . . . . . . . 4692 1 89 . 1 1 8 8 DC H6 H 1 8.12 . . 1 . . . . . . . . 4692 1 90 . 1 1 8 8 DC H1' H 1 6.55 . . 1 . . . . . . . . 4692 1 91 . 1 1 8 8 DC H2' H 1 2.29 . . 1 . . . . . . . . 4692 1 92 . 1 1 8 8 DC H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 93 . 1 1 8 8 DC H3' H 1 4.94 . . 1 . . . . . . . . 4692 1 94 . 1 1 8 8 DC H4' H 1 4.29 . . 1 . . . . . . . . 4692 1 95 . 1 1 8 8 DC H5' H 1 4.45 . . 9 . . . . . . . . 4692 1 96 . 1 1 8 8 DC H5'' H 1 4.21 . . 9 . . . . . . . . 4692 1 97 . 1 1 8 8 DC P P 31 -5.02 . . 1 . . . . . . . . 4692 1 98 . 1 1 9 9 DC H41 H 1 9.55 . . 1 . . . . . . . . 4692 1 99 . 1 1 9 9 DC H42 H 1 8.36 . . 1 . . . . . . . . 4692 1 100 . 1 1 9 9 DC H5 H 1 5.95 . . 1 . . . . . . . . 4692 1 101 . 1 1 9 9 DC H6 H 1 7.74 . . 1 . . . . . . . . 4692 1 102 . 1 1 9 9 DC H1' H 1 6.53 . . 1 . . . . . . . . 4692 1 103 . 1 1 9 9 DC H2' H 1 2.30 . . 1 . . . . . . . . 4692 1 104 . 1 1 9 9 DC H2'' H 1 2.67 . . 1 . . . . . . . . 4692 1 105 . 1 1 9 9 DC H3' H 1 4.91 . . 1 . . . . . . . . 4692 1 106 . 1 1 9 9 DC H4' H 1 4.14 . . 1 . . . . . . . . 4692 1 107 . 1 1 9 9 DC H5' H 1 4.32 . . 9 . . . . . . . . 4692 1 108 . 1 1 9 9 DC H5'' H 1 4.10 . . 9 . . . . . . . . 4692 1 109 . 1 1 9 9 DC P P 31 -4.21 . . 1 . . . . . . . . 4692 1 110 . 1 1 10 10 DT H3 H 1 11.00 . . 1 . . . . . . . . 4692 1 111 . 1 1 10 10 DT H71 H 1 1.92 . . 1 . . . . . . . . 4692 1 112 . 1 1 10 10 DT H72 H 1 1.92 . . 1 . . . . . . . . 4692 1 113 . 1 1 10 10 DT H73 H 1 1.92 . . 1 . . . . . . . . 4692 1 114 . 1 1 10 10 DT H6 H 1 7.51 . . 1 . . . . . . . . 4692 1 115 . 1 1 10 10 DT H1' H 1 6.26 . . 1 . . . . . . . . 4692 1 116 . 1 1 10 10 DT H2' H 1 2.02 . . 1 . . . . . . . . 4692 1 117 . 1 1 10 10 DT H2'' H 1 2.51 . . 1 . . . . . . . . 4692 1 118 . 1 1 10 10 DT H3' H 1 4.71 . . 1 . . . . . . . . 4692 1 119 . 1 1 10 10 DT H4' H 1 4.26 . . 1 . . . . . . . . 4692 1 120 . 1 1 10 10 DT H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 121 . 1 1 10 10 DT H5'' H 1 3.98 . . 9 . . . . . . . . 4692 1 122 . 1 1 10 10 DT P P 31 -3.45 . . 1 . . . . . . . . 4692 1 123 . 1 1 11 11 DA H2 H 1 8.05 . . 1 . . . . . . . . 4692 1 124 . 1 1 11 11 DA H8 H 1 8.38 . . 1 . . . . . . . . 4692 1 125 . 1 1 11 11 DA H1' H 1 6.25 . . 1 . . . . . . . . 4692 1 126 . 1 1 11 11 DA H2' H 1 2.62 . . 1 . . . . . . . . 4692 1 127 . 1 1 11 11 DA H2'' H 1 2.62 . . 1 . . . . . . . . 4692 1 128 . 1 1 11 11 DA H3' H 1 4.97 . . 1 . . . . . . . . 4692 1 129 . 1 1 11 11 DA H4' H 1 4.23 . . 1 . . . . . . . . 4692 1 130 . 1 1 11 11 DA H5' H 1 4.09 . . 9 . . . . . . . . 4692 1 131 . 1 1 11 11 DA H5'' H 1 4.03 . . 9 . . . . . . . . 4692 1 132 . 1 1 11 11 DA P P 31 -4.38 . . 1 . . . . . . . . 4692 1 133 . 1 1 12 12 DA H2 H 1 8.30 . . 1 . . . . . . . . 4692 1 134 . 1 1 12 12 DA H8 H 1 8.49 . . 1 . . . . . . . . 4692 1 135 . 1 1 12 12 DA H1' H 1 6.58 . . 1 . . . . . . . . 4692 1 136 . 1 1 12 12 DA H2' H 1 2.89 . . 1 . . . . . . . . 4692 1 137 . 1 1 12 12 DA H2'' H 1 2.90 . . 1 . . . . . . . . 4692 1 138 . 1 1 12 12 DA H3' H 1 4.92 . . 1 . . . . . . . . 4692 1 139 . 1 1 12 12 DA H4' H 1 4.55 . . 1 . . . . . . . . 4692 1 140 . 1 1 12 12 DA H5' H 1 4.15 . . 9 . . . . . . . . 4692 1 141 . 1 1 12 12 DA H5'' H 1 4.15 . . 9 . . . . . . . . 4692 1 142 . 1 1 12 12 DA P P 31 -3.99 . . 1 . . . . . . . . 4692 1 143 . 1 1 13 13 DC H41 H 1 9.46 . . 1 . . . . . . . . 4692 1 144 . 1 1 13 13 DC H42 H 1 8.41 . . 1 . . . . . . . . 4692 1 145 . 1 1 13 13 DC H5 H 1 6.16 . . 1 . . . . . . . . 4692 1 146 . 1 1 13 13 DC H6 H 1 7.96 . . 1 . . . . . . . . 4692 1 147 . 1 1 13 13 DC H1' H 1 6.27 . . 1 . . . . . . . . 4692 1 148 . 1 1 13 13 DC H2' H 1 2.17 . . 1 . . . . . . . . 4692 1 149 . 1 1 13 13 DC H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 150 . 1 1 13 13 DC H3' H 1 4.94 . . 1 . . . . . . . . 4692 1 151 . 1 1 13 13 DC H4' H 1 4.30 . . 1 . . . . . . . . 4692 1 152 . 1 1 13 13 DC H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 153 . 1 1 13 13 DC H5'' H 1 4.23 . . 9 . . . . . . . . 4692 1 154 . 1 1 13 13 DC P P 31 -4.22 . . 1 . . . . . . . . 4692 1 155 . 1 1 14 14 DC H41 H 1 9.17 . . 1 . . . . . . . . 4692 1 156 . 1 1 14 14 DC H42 H 1 8.18 . . 1 . . . . . . . . 4692 1 157 . 1 1 14 14 DC H5 H 1 5.99 . . 1 . . . . . . . . 4692 1 158 . 1 1 14 14 DC H6 H 1 7.74 . . 1 . . . . . . . . 4692 1 159 . 1 1 14 14 DC H1' H 1 6.36 . . 1 . . . . . . . . 4692 1 160 . 1 1 14 14 DC H2' H 1 2.12 . . 1 . . . . . . . . 4692 1 161 . 1 1 14 14 DC H2'' H 1 2.57 . . 1 . . . . . . . . 4692 1 162 . 1 1 14 14 DC H3' H 1 4.70 . . 1 . . . . . . . . 4692 1 163 . 1 1 14 14 DC H4' H 1 4.14 . . 1 . . . . . . . . 4692 1 164 . 1 1 14 14 DC H5' H 1 4.33 . . 9 . . . . . . . . 4692 1 165 . 1 1 14 14 DC H5'' H 1 4.05 . . 9 . . . . . . . . 4692 1 166 . 1 1 14 14 DC P P 31 -3.51 . . 1 . . . . . . . . 4692 1 167 . 1 1 15 15 DC H41 H 1 9.62 . . 1 . . . . . . . . 4692 1 168 . 1 1 15 15 DC H42 H 1 8.73 . . 1 . . . . . . . . 4692 1 169 . 1 1 15 15 DC H5 H 1 6.06 . . 1 . . . . . . . . 4692 1 170 . 1 1 15 15 DC H6 H 1 7.79 . . 1 . . . . . . . . 4692 1 171 . 1 1 15 15 DC H1' H 1 6.14 . . 1 . . . . . . . . 4692 1 172 . 1 1 15 15 DC H2' H 1 2.22 . . 1 . . . . . . . . 4692 1 173 . 1 1 15 15 DC H2'' H 1 2.01 . . 1 . . . . . . . . 4692 1 174 . 1 1 15 15 DC H3' H 1 4.49 . . 1 . . . . . . . . 4692 1 175 . 1 1 15 15 DC H4' H 1 4.23 . . 1 . . . . . . . . 4692 1 176 . 1 1 15 15 DC H5' H 1 4.25 . . 9 . . . . . . . . 4692 1 177 . 1 1 15 15 DC H5'' H 1 3.91 . . 9 . . . . . . . . 4692 1 178 . 1 1 15 15 DC P P 31 -2.91 . . 1 . . . . . . . . 4692 1 179 . 1 1 16 16 DU H3 H 1 11.29 . . 1 . . . . . . . . 4692 1 180 . 1 1 16 16 DU H5 H 1 5.23 . . 1 . . . . . . . . 4692 1 181 . 1 1 16 16 DU H6 H 1 7.15 . . 1 . . . . . . . . 4692 1 182 . 1 1 16 16 DU H1' H 1 5.76 . . 1 . . . . . . . . 4692 1 183 . 1 1 16 16 DU H2' H 1 1.49 . . 1 . . . . . . . . 4692 1 184 . 1 1 16 16 DU H2'' H 1 2.64 . . 1 . . . . . . . . 4692 1 185 . 1 1 16 16 DU H3' H 1 4.90 . . 1 . . . . . . . . 4692 1 186 . 1 1 16 16 DU H4' H 1 4.51 . . 1 . . . . . . . . 4692 1 187 . 1 1 16 16 DU H5' H 1 4.18 . . 9 . . . . . . . . 4692 1 188 . 1 1 16 16 DU H5'' H 1 4.15 . . 9 . . . . . . . . 4692 1 189 . 1 1 16 16 DU P P 31 -2.45 . . 1 . . . . . . . . 4692 1 190 . 1 1 17 17 DA H2 H 1 8.08 . . 1 . . . . . . . . 4692 1 191 . 1 1 17 17 DA H8 H 1 7.90 . . 1 . . . . . . . . 4692 1 192 . 1 1 17 17 DA H1' H 1 6.10 . . 1 . . . . . . . . 4692 1 193 . 1 1 17 17 DA H2' H 1 2.50 . . 1 . . . . . . . . 4692 1 194 . 1 1 17 17 DA H2'' H 1 2.71 . . 1 . . . . . . . . 4692 1 195 . 1 1 17 17 DA H3' H 1 4.96 . . 1 . . . . . . . . 4692 1 196 . 1 1 17 17 DA H4' H 1 4.28 . . 1 . . . . . . . . 4692 1 197 . 1 1 17 17 DA H5' H 1 3.98 . . 9 . . . . . . . . 4692 1 198 . 1 1 17 17 DA H5'' H 1 3.69 . . 9 . . . . . . . . 4692 1 199 . 1 1 17 17 DA P P 31 -5.47 . . 1 . . . . . . . . 4692 1 200 . 1 1 18 18 DA H2 H 1 7.47 . . 1 . . . . . . . . 4692 1 201 . 1 1 18 18 DA H8 H 1 7.07 . . 1 . . . . . . . . 4692 1 202 . 1 1 18 18 DA H1' H 1 5.80 . . 1 . . . . . . . . 4692 1 203 . 1 1 18 18 DA H2' H 1 2.54 . . 1 . . . . . . . . 4692 1 204 . 1 1 18 18 DA H2'' H 1 2.54 . . 1 . . . . . . . . 4692 1 205 . 1 1 18 18 DA H3' H 1 5.06 . . 1 . . . . . . . . 4692 1 206 . 1 1 18 18 DA H4' H 1 4.18 . . 1 . . . . . . . . 4692 1 207 . 1 1 18 18 DA H5' H 1 4.19 . . 9 . . . . . . . . 4692 1 208 . 1 1 18 18 DA P P 31 -4.28 . . 1 . . . . . . . . 4692 1 209 . 1 1 19 19 CH HN3 H 1 15.76 . . 1 . . . . . . . . 4692 1 210 . 1 1 19 19 CH H41 H 1 8.43 . . 1 . . . . . . . . 4692 1 211 . 1 1 19 19 CH H42 H 1 8.58 . . 1 . . . . . . . . 4692 1 212 . 1 1 19 19 CH H5 H 1 6.36 . . 1 . . . . . . . . 4692 1 213 . 1 1 19 19 CH H6 H 1 8.20 . . 1 . . . . . . . . 4692 1 214 . 1 1 19 19 CH H1' H 1 6.35 . . 1 . . . . . . . . 4692 1 215 . 1 1 19 19 CH H2' H 1 2.42 . . 1 . . . . . . . . 4692 1 216 . 1 1 19 19 CH H2'' H 1 2.66 . . 1 . . . . . . . . 4692 1 217 . 1 1 19 19 CH H3' H 1 5.14 . . 1 . . . . . . . . 4692 1 218 . 1 1 19 19 CH H4' H 1 4.26 . . 1 . . . . . . . . 4692 1 219 . 1 1 19 19 CH H5' H 1 4.26 . . 9 . . . . . . . . 4692 1 220 . 1 1 19 19 CH H5'' H 1 4.26 . . 9 . . . . . . . . 4692 1 221 . 1 1 19 19 CH P P 31 -3.79 . . 1 . . . . . . . . 4692 1 222 . 1 1 20 20 CH HN3 H 1 15.71 . . 1 . . . . . . . . 4692 1 223 . 1 1 20 20 CH H41 H 1 8.96 . . 1 . . . . . . . . 4692 1 224 . 1 1 20 20 CH H42 H 1 8.04 . . 1 . . . . . . . . 4692 1 225 . 1 1 20 20 CH H5 H 1 5.98 . . 1 . . . . . . . . 4692 1 226 . 1 1 20 20 CH H6 H 1 7.82 . . 1 . . . . . . . . 4692 1 227 . 1 1 20 20 CH H1' H 1 6.49 . . 1 . . . . . . . . 4692 1 228 . 1 1 20 20 CH H2' H 1 2.26 . . 1 . . . . . . . . 4692 1 229 . 1 1 20 20 CH H2'' H 1 2.63 . . 1 . . . . . . . . 4692 1 230 . 1 1 20 20 CH H3' H 1 4.87 . . 1 . . . . . . . . 4692 1 231 . 1 1 20 20 CH H4' H 1 4.17 . . 1 . . . . . . . . 4692 1 232 . 1 1 20 20 CH H5' H 1 4.35 . . 9 . . . . . . . . 4692 1 233 . 1 1 20 20 CH H5'' H 1 4.11 . . 9 . . . . . . . . 4692 1 234 . 1 1 20 20 CH P P 31 -4.33 . . 1 . . . . . . . . 4692 1 235 . 1 1 21 21 CH HN3 H 1 15.51 . . 1 . . . . . . . . 4692 1 236 . 1 1 21 21 CH H41 H 1 9.19 . . 1 . . . . . . . . 4692 1 237 . 1 1 21 21 CH H42 H 1 8.21 . . 1 . . . . . . . . 4692 1 238 . 1 1 21 21 CH H5 H 1 6.00 . . 1 . . . . . . . . 4692 1 239 . 1 1 21 21 CH H6 H 1 7.68 . . 1 . . . . . . . . 4692 1 240 . 1 1 21 21 CH H1' H 1 6.47 . . 1 . . . . . . . . 4692 1 241 . 1 1 21 21 CH H2' H 1 2.26 . . 1 . . . . . . . . 4692 1 242 . 1 1 21 21 CH H2'' H 1 2.49 . . 1 . . . . . . . . 4692 1 243 . 1 1 21 21 CH H3' H 1 4.76 . . 1 . . . . . . . . 4692 1 244 . 1 1 21 21 CH H4' H 1 4.13 . . 1 . . . . . . . . 4692 1 245 . 1 1 21 21 CH H5' H 1 4.37 . . 9 . . . . . . . . 4692 1 246 . 1 1 21 21 CH H5'' H 1 4.09 . . 9 . . . . . . . . 4692 1 247 . 1 1 21 21 CH P P 31 -3.56 . . 1 . . . . . . . . 4692 1 248 . 1 1 22 22 DT H3 H 1 11.13 . . 1 . . . . . . . . 4692 1 249 . 1 1 22 22 DT H71 H 1 1.88 . . 1 . . . . . . . . 4692 1 250 . 1 1 22 22 DT H72 H 1 1.88 . . 1 . . . . . . . . 4692 1 251 . 1 1 22 22 DT H73 H 1 1.88 . . 1 . . . . . . . . 4692 1 252 . 1 1 22 22 DT H6 H 1 7.66 . . 1 . . . . . . . . 4692 1 253 . 1 1 22 22 DT H1' H 1 6.37 . . 1 . . . . . . . . 4692 1 254 . 1 1 22 22 DT H2' H 1 2.39 . . 1 . . . . . . . . 4692 1 255 . 1 1 22 22 DT H2'' H 1 2.39 . . 1 . . . . . . . . 4692 1 256 . 1 1 22 22 DT H3' H 1 4.59 . . 1 . . . . . . . . 4692 1 257 . 1 1 22 22 DT H4' H 1 4.16 . . 1 . . . . . . . . 4692 1 258 . 1 1 22 22 DT H5' H 1 4.23 . . 9 . . . . . . . . 4692 1 259 . 1 1 22 22 DT H5'' H 1 4.10 . . 9 . . . . . . . . 4692 1 260 . 1 1 22 22 DT P P 31 -3.66 . . 1 . . . . . . . . 4692 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_chemical_shift_assignment_slow_exhange_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_slow_exhange_one _Assigned_chem_shift_list.Entry_ID 4692 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4692 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 16 16 DU H3 H 1 11.22 . . 1 . . . . . . . . 4692 2 2 . 1 1 18 18 DA H2 H 1 7.63 . . 1 . . . . . . . . 4692 2 3 . 1 1 18 18 DA H8 H 1 7.15 . . 1 . . . . . . . . 4692 2 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_chemical_shift_assignment_slow_exhange_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_slow_exhange_two _Assigned_chem_shift_list.Entry_ID 4692 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4692 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 16 16 DU H3 H 1 11.41 . . 1 . . . . . . . . 4692 3 2 . 1 1 18 18 DA H2 H 1 7.20 . . 1 . . . . . . . . 4692 3 3 . 1 1 18 18 DA H8 H 1 6.95 . . 1 . . . . . . . . 4692 3 stop_ save_