################################### # 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 34444 _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 1H-1H NOESY' . . . 34444 1 2 '2D DQF-COSY' . . . 34444 1 3 '2D TOCSY' . . . 34444 1 4 '2D 1H-13C HSQC aromatic' . . . 34444 1 5 '2D 1H-1H NOESY' . . . 34444 1 6 '2D 19F-1H HOESY' . . . 34444 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 11.917 0.001 . 1 . . 1107 . A 1 DG H1 . 34444 1 2 . 1 . 1 1 1 DG H1' H 1 5.746 0.004 . 1 . . 1028 . A 1 DG H1' . 34444 1 3 . 1 . 1 1 1 DG H2' H 1 2.353 0.003 . 1 . . 1030 . A 1 DG H2' . 34444 1 4 . 1 . 1 1 1 DG H2'' H 1 2.662 0.003 . 1 . . 1029 . A 1 DG H2'' . 34444 1 5 . 1 . 1 1 1 DG H3' H 1 4.896 0.002 . 1 . . 1090 . A 1 DG H3' . 34444 1 6 . 1 . 1 1 1 DG H8 H 1 7.242 0.003 . 1 . . 1027 . A 1 DG H8 . 34444 1 7 . 1 . 1 1 1 DG C8 C 13 140.579 . . 1 . . 1112 . A 1 DG C8 . 34444 1 8 . 1 . 1 2 2 DG H1 H 1 11.741 0.002 . 1 . . 1104 . A 2 DG H1 . 34444 1 9 . 1 . 1 2 2 DG H1' H 1 5.834 0.003 . 1 . . 1032 . A 2 DG H1' . 34444 1 10 . 1 . 1 2 2 DG H2' H 1 2.395 0.003 . 1 . . 1034 . A 2 DG H2' . 34444 1 11 . 1 . 1 2 2 DG H2'' H 1 2.564 0.0 . 1 . . 1033 . A 2 DG H2'' . 34444 1 12 . 1 . 1 2 2 DG H3' H 1 4.969 0.004 . 1 . . 1091 . A 2 DG H3' . 34444 1 13 . 1 . 1 2 2 DG H8 H 1 7.517 0.001 . 1 . . 1031 . A 2 DG H8 . 34444 1 14 . 1 . 1 2 2 DG C8 C 13 137.408 . . 1 . . 1117 . A 2 DG C8 . 34444 1 15 . 1 . 1 3 3 DG H1' H 1 5.814 0.005 . 1 . . 1036 . A 3 DG H1' . 34444 1 16 . 1 . 1 3 3 DG H2' H 1 2.546 0.01 . 1 . . 1038 . A 3 DG H2' . 34444 1 17 . 1 . 1 3 3 DG H2'' H 1 2.492 0.005 . 1 . . 1037 . A 3 DG H2'' . 34444 1 18 . 1 . 1 3 3 DG H3' H 1 4.829 0.003 . 1 . . 1092 . A 3 DG H3' . 34444 1 19 . 1 . 1 3 3 DG H8 H 1 7.938 0.007 . 1 . . 1035 . A 3 DG H8 . 34444 1 20 . 1 . 1 3 3 DG C8 C 13 139.410 . . 1 . . 1121 . A 3 DG C8 . 34444 1 21 . 1 . 1 4 4 DA H1' H 1 6.078 0.002 . 1 . . 1040 . A 4 DA H1' . 34444 1 22 . 1 . 1 4 4 DA H2 H 1 7.846 0.001 . 1 . . 1045 . A 4 DA H2 . 34444 1 23 . 1 . 1 4 4 DA H2' H 1 2.405 0.013 . 1 . . 1041 . A 4 DA H2' . 34444 1 24 . 1 . 1 4 4 DA H2'' H 1 2.427 0.009 . 1 . . 1064 . A 4 DA H2'' . 34444 1 25 . 1 . 1 4 4 DA H8 H 1 8.032 0.002 . 1 . . 1039 . A 4 DA H8 . 34444 1 26 . 1 . 1 4 4 DA C8 C 13 141.810 . . 1 . . 1237 . A 4 DA C8 . 34444 1 27 . 1 . 1 5 5 DT H1' H 1 5.891 0.002 . 1 . . 1046 . A 5 DT H1' . 34444 1 28 . 1 . 1 5 5 DT H2' H 1 1.929 0.002 . 1 . . 1047 . A 5 DT H2' . 34444 1 29 . 1 . 1 5 5 DT H2'' H 1 2.320 0.006 . 1 . . 1048 . A 5 DT H2'' . 34444 1 30 . 1 . 1 5 5 DT H3' H 1 4.641 0.002 . 1 . . 1093 . A 5 DT H3' . 34444 1 31 . 1 . 1 5 5 DT H6 H 1 7.284 0.002 . 1 . . 1043 . A 5 DT H6 . 34444 1 32 . 1 . 1 5 5 DT H71 H 1 1.560 0.003 . 1 . . 1044 . A 5 DT H71 . 34444 1 33 . 1 . 1 5 5 DT H72 H 1 1.560 0.003 . 1 . . 1044 . A 5 DT H72 . 34444 1 34 . 1 . 1 5 5 DT H73 H 1 1.560 0.003 . 1 . . 1044 . A 5 DT H73 . 34444 1 35 . 1 . 1 5 5 DT C6 C 13 139.194 . . 1 . . 1114 . A 5 DT C6 . 34444 1 36 . 1 . 1 6 6 DG H1 H 1 11.654 0.005 . 1 . . 1111 . A 6 DG H1 . 34444 1 37 . 1 . 1 6 6 DG H1' H 1 5.977 0.004 . 1 . . 1050 . A 6 DG H1' . 34444 1 38 . 1 . 1 6 6 DG H2' H 1 3.430 0.0 . 1 . . 1052 . A 6 DG H2' . 34444 1 39 . 1 . 1 6 6 DG H2'' H 1 2.886 0.002 . 1 . . 1051 . A 6 DG H2'' . 34444 1 40 . 1 . 1 6 6 DG H3' H 1 4.867 0.005 . 1 . . 1094 . A 6 DG H3' . 34444 1 41 . 1 . 1 6 6 DG H8 H 1 7.296 0.002 . 1 . . 1049 . A 6 DG H8 . 34444 1 42 . 1 . 1 6 6 DG C8 C 13 142.059 . . 1 . . 1113 . A 6 DG C8 . 34444 1 43 . 1 . 1 7 7 DG H1 H 1 12.013 0.001 . 1 . . 1105 . A 7 DG H1 . 34444 1 44 . 1 . 1 7 7 DG H1' H 1 5.936 0.003 . 1 . . 1054 . A 7 DG H1' . 34444 1 45 . 1 . 1 7 7 DG H2' H 1 2.642 0.0 . 1 . . 1055 . A 7 DG H2' . 34444 1 46 . 1 . 1 7 7 DG H2'' H 1 2.838 0.004 . 1 . . 1056 . A 7 DG H2'' . 34444 1 47 . 1 . 1 7 7 DG H3' H 1 5.042 0.002 . 1 . . 1095 . A 7 DG H3' . 34444 1 48 . 1 . 1 7 7 DG H8 H 1 8.082 0.002 . 1 . . 1053 . A 7 DG H8 . 34444 1 49 . 1 . 1 7 7 DG C8 C 13 138.488 . . 1 . . 1122 . A 7 DG C8 . 34444 1 50 . 1 . 1 8 8 DG H1 H 1 11.338 0.001 . 1 . . 1106 . A 8 DG H1 . 34444 1 51 . 1 . 1 8 8 DG H1' H 1 5.946 0.004 . 1 . . 1058 . A 8 DG H1' . 34444 1 52 . 1 . 1 8 8 DG H2' H 1 2.141 0.006 . 1 . . 1060 . A 8 DG H2' . 34444 1 53 . 1 . 1 8 8 DG H2'' H 1 2.556 0.0 . 1 . . 1059 . A 8 DG H2'' . 34444 1 54 . 1 . 1 8 8 DG H3' H 1 4.909 . . 1 . . 1096 . A 8 DG H3' . 34444 1 55 . 1 . 1 8 8 DG H8 H 1 7.445 0.002 . 1 . . 1057 . A 8 DG H8 . 34444 1 56 . 1 . 1 8 8 DG C8 C 13 137.546 . . 1 . . 1116 . A 8 DG C8 . 34444 1 57 . 1 . 1 10 10 DC H1' H 1 6.121 0.002 . 1 . . 1330 . A 10 DC H1' . 34444 1 58 . 1 . 1 10 10 DC H2' H 1 2.299 0.001 . 1 . . 1331 . A 10 DC H2' . 34444 1 59 . 1 . 1 10 10 DC H3' H 1 4.960 0.002 . 1 . . 1340 . A 10 DC H3' . 34444 1 60 . 1 . 1 10 10 DC H5 H 1 6.060 0.0 . 1 . . 1232 . A 10 DC H5 . 34444 1 61 . 1 . 1 10 10 DC H6 H 1 7.730 0.002 . 1 . . 1231 . A 10 DC H6 . 34444 1 62 . 1 . 1 10 10 DC C6 C 13 143.877 . . 1 . . 1236 . A 10 DC C6 . 34444 1 63 . 1 . 1 12 12 DC H1' H 1 5.752 0.002 . 1 . . 1240 . A 12 DC H1' . 34444 1 64 . 1 . 1 12 12 DC H2' H 1 2.162 0.003 . 1 . . 1242 . A 12 DC H2' . 34444 1 65 . 1 . 1 12 12 DC H2'' H 1 1.888 0.006 . 1 . . 1241 . A 12 DC H2'' . 34444 1 66 . 1 . 1 12 12 DC H3' H 1 4.585 0.002 . 1 . . 1336 . A 12 DC H3' . 34444 1 67 . 1 . 1 12 12 DC H5 H 1 5.752 0.003 . 1 . . 1234 . A 12 DC H5 . 34444 1 68 . 1 . 1 12 12 DC H6 H 1 7.541 0.002 . 1 . . 1233 . A 12 DC H6 . 34444 1 69 . 1 . 1 12 12 DC C6 C 13 143.831 . . 1 . . 1235 . A 12 DC C6 . 34444 1 70 . 1 . 1 13 13 DA H1' H 1 5.962 0.003 . 1 . . 1062 . A 13 DA H1' . 34444 1 71 . 1 . 1 13 13 DA H2' H 1 2.423 0.005 . 2 . . 1063 . A 13 DA H2' . 34444 1 72 . 1 . 1 13 13 DA H2'' H 1 2.155 0.003 . 2 . . 1243 . A 13 DA H2'' . 34444 1 73 . 1 . 1 13 13 DA H8 H 1 7.977 0.002 . 1 . . 1061 . A 13 DA H8 . 34444 1 74 . 1 . 1 13 13 DA C8 C 13 141.645 . . 1 . . 1239 . A 13 DA C8 . 34444 1 75 . 1 . 1 14 14 GFL H1' H 1 6.211 0.001 . 1 . . 1128 . A 14 GFL H1' . 34444 1 76 . 1 . 1 14 14 GFL H2' H 1 5.863 0.001 . 1 . . 1129 . A 14 GFL H2' . 34444 1 77 . 1 . 1 14 14 GFL H3' H 1 6.257 0.0 . 1 . . 1335 . A 14 GFL H3' . 34444 1 78 . 1 . 1 14 14 GFL H8 H 1 7.302 0.0 . 1 . . 1127 . A 14 GFL H8 . 34444 1 79 . 1 . 1 14 14 GFL C8 C 13 140.991 . . 1 . . 1228 . A 14 GFL C8 . 34444 1 80 . 1 . 1 14 14 GFL F F 19 -124.314 0.005 . 1 . . 1133 . A 14 GFL F . 34444 1 81 . 1 . 1 14 14 GFL HN1 H 1 10.793 0.004 . 1 . . 1100 . A 14 GFL HN1 . 34444 1 82 . 1 . 1 15 15 GF2 H1' H 1 5.966 0.0 . 1 . . 1088 . A 15 GF2 H1' . 34444 1 83 . 1 . 1 15 15 GF2 H2' H 1 5.803 0.002 . 1 . . 1087 . A 15 GF2 H2' . 34444 1 84 . 1 . 1 15 15 GF2 H3' H 1 4.815 0.003 . 1 . . 1089 . A 15 GF2 H3' . 34444 1 85 . 1 . 1 15 15 GF2 H4' H 1 4.332 0.005 . 1 . . 1132 . A 15 GF2 H4' . 34444 1 86 . 1 . 1 15 15 GF2 H8 H 1 7.312 0.002 . 1 . . 1086 . A 15 GF2 H8 . 34444 1 87 . 1 . 1 15 15 GF2 C8 C 13 136.368 . . 1 . . 1124 . A 15 GF2 C8 . 34444 1 88 . 1 . 1 15 15 GF2 F F 19 -117.053 0.002 . 1 . . 1130 . A 15 GF2 F . 34444 1 89 . 1 . 1 15 15 GF2 HN1 H 1 11.437 0.001 . 1 . . 1108 . A 15 GF2 HN1 . 34444 1 90 . 1 . 1 16 16 DG H1 H 1 11.687 0.005 . 1 . . 1102 . A 16 DG H1 . 34444 1 91 . 1 . 1 16 16 DG H1' H 1 6.057 0.001 . 1 . . 1081 . A 16 DG H1' . 34444 1 92 . 1 . 1 16 16 DG H2' H 1 3.002 0.003 . 1 . . 1084 . A 16 DG H2' . 34444 1 93 . 1 . 1 16 16 DG H2'' H 1 2.519 0.004 . 1 . . 1085 . A 16 DG H2'' . 34444 1 94 . 1 . 1 16 16 DG H3' H 1 4.962 . . 1 . . 1337 . A 16 DG H3' . 34444 1 95 . 1 . 1 16 16 DG H8 H 1 7.626 0.001 . 1 . . 1082 . A 16 DG H8 . 34444 1 96 . 1 . 1 16 16 DG C8 C 13 138.645 . . 1 . . 1118 . A 16 DG C8 . 34444 1 97 . 1 . 1 17 17 DG H1 H 1 11.120 0.002 . 1 . . 1101 . A 17 DG H1 . 34444 1 98 . 1 . 1 17 17 DG H1' H 1 6.375 0.0 . 1 . . 1078 . A 17 DG H1' . 34444 1 99 . 1 . 1 17 17 DG H2' H 1 2.650 0.005 . 2 . . 1079 . A 17 DG H2' . 34444 1 100 . 1 . 1 17 17 DG H2'' H 1 2.650 0.005 . 2 . . 1080 . A 17 DG H2'' . 34444 1 101 . 1 . 1 17 17 DG H3' H 1 5.060 0.001 . 1 . . 1099 . A 17 DG H3' . 34444 1 102 . 1 . 1 17 17 DG H8 H 1 7.854 0.001 . 1 . . 1077 . A 17 DG H8 . 34444 1 103 . 1 . 1 17 17 DG C8 C 13 137.919 . . 1 . . 1120 . A 17 DG C8 . 34444 1 104 . 1 . 1 18 18 DA H1' H 1 6.548 0.001 . 1 . . 1226 . A 18 DA H1' . 34444 1 105 . 1 . 1 18 18 DA H2' H 1 2.994 0.004 . 1 . . 1225 . A 18 DA H2' . 34444 1 106 . 1 . 1 18 18 DA H2'' H 1 2.894 . . 1 . . 1227 . A 18 DA H2'' . 34444 1 107 . 1 . 1 18 18 DA H3' H 1 4.983 0.001 . 1 . . 1341 . A 18 DA H3' . 34444 1 108 . 1 . 1 18 18 DA H8 H 1 8.550 0.001 . 1 . . 1224 . A 18 DA H8 . 34444 1 109 . 1 . 1 18 18 DA C8 C 13 142.855 . . 1 . . 1238 . A 18 DA C8 . 34444 1 110 . 1 . 1 19 19 DC H1' H 1 6.405 0.004 . 1 . . 1229 . A 19 DC H1' . 34444 1 111 . 1 . 1 19 19 DC H2' H 1 2.497 0.001 . 1 . . 1333 . A 19 DC H2' . 34444 1 112 . 1 . 1 19 19 DC H2'' H 1 2.661 0.001 . 1 . . 1332 . A 19 DC H2'' . 34444 1 113 . 1 . 1 19 19 DC H3' H 1 4.948 0.003 . 1 . . 1339 . A 19 DC H3' . 34444 1 114 . 1 . 1 19 19 DC H5 H 1 6.090 . . 1 . . 1230 . A 19 DC H5 . 34444 1 115 . 1 . 1 19 19 DC H6 H 1 7.951 0.001 . 1 . . 1125 . A 19 DC H6 . 34444 1 116 . 1 . 1 19 19 DC C6 C 13 145.336 . . 1 . . 1126 . A 19 DC C6 . 34444 1 117 . 1 . 1 20 20 DG H1 H 1 11.920 0.001 . 1 . . 1103 . A 20 DG H1 . 34444 1 118 . 1 . 1 20 20 DG H1' H 1 6.011 0.002 . 1 . . 1066 . A 20 DG H1' . 34444 1 119 . 1 . 1 20 20 DG H2' H 1 3.085 0.001 . 1 . . 1068 . A 20 DG H2' . 34444 1 120 . 1 . 1 20 20 DG H2'' H 1 3.034 0.001 . 1 . . 1067 . A 20 DG H2'' . 34444 1 121 . 1 . 1 20 20 DG H3' H 1 4.932 0.001 . 1 . . 1097 . A 20 DG H3' . 34444 1 122 . 1 . 1 20 20 DG H8 H 1 7.378 0.003 . 1 . . 1065 . A 20 DG H8 . 34444 1 123 . 1 . 1 20 20 DG C8 C 13 142.059 . . 1 . . 1115 . A 20 DG C8 . 34444 1 124 . 1 . 1 21 21 DG H1 H 1 11.720 0.003 . 1 . . 1110 . A 21 DG H1 . 34444 1 125 . 1 . 1 21 21 DG H1' H 1 6.062 0.001 . 1 . . 1070 . A 21 DG H1' . 34444 1 126 . 1 . 1 21 21 DG H2' H 1 2.817 0.001 . 2 . . 1071 . A 21 DG H2' . 34444 1 127 . 1 . 1 21 21 DG H2'' H 1 2.857 0.002 . 2 . . 1072 . A 21 DG H2'' . 34444 1 128 . 1 . 1 21 21 DG H3' H 1 5.109 0.004 . 1 . . 1098 . A 21 DG H3' . 34444 1 129 . 1 . 1 21 21 DG H8 H 1 8.183 0.002 . 1 . . 1069 . A 21 DG H8 . 34444 1 130 . 1 . 1 21 21 DG C8 C 13 139.017 . . 1 . . 1123 . A 21 DG C8 . 34444 1 131 . 1 . 1 22 22 DG H1 H 1 11.406 0.003 . 1 . . 1109 . A 22 DG H1 . 34444 1 132 . 1 . 1 22 22 DG H1' H 1 6.442 0.003 . 1 . . 1074 . A 22 DG H1' . 34444 1 133 . 1 . 1 22 22 DG H2' H 1 2.622 0.004 . 1 . . 1076 . A 22 DG H2' . 34444 1 134 . 1 . 1 22 22 DG H2'' H 1 2.534 0.001 . 1 . . 1075 . A 22 DG H2'' . 34444 1 135 . 1 . 1 22 22 DG H3' H 1 4.740 . . 1 . . 1338 . A 22 DG H3' . 34444 1 136 . 1 . 1 22 22 DG H8 H 1 7.785 0.003 . 1 . . 1073 . A 22 DG H8 . 34444 1 137 . 1 . 1 22 22 DG C8 C 13 137.958 . . 1 . . 1119 . A 22 DG C8 . 34444 1 stop_ save_