################################### # 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 53721 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK SL3e-top RNA + Mg' _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 2 '2D 1H-1H NOESY' . . . 53721 1 3 '2D 1H-13C HSQC' . . . 53721 1 4 '2D 1H-15N HSQC' . . . 53721 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 . . 53721 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 G H1' H 1 4.858 0.00 . . . . . . . 219 G H1' . 53721 1 2 . 1 . 1 1 1 G H8 H 1 8.155 0.01 . . . . . . . 219 G H8 . 53721 1 3 . 1 . 1 1 1 G C8 C 13 139.624 0.00 . . . . . . . 219 G C8 . 53721 1 4 . 1 . 1 2 2 G H1 H 1 13.470 0.00 . . . . . . . 220 G H1 . 53721 1 5 . 1 . 1 2 2 G H1' H 1 5.887 0.00 . . . . . . . 220 G H1' . 53721 1 6 . 1 . 1 2 2 G H8 H 1 7.703 0.00 . . . . . . . 220 G H8 . 53721 1 7 . 1 . 1 2 2 G C8 C 13 136.906 0.00 . . . . . . . 220 G C8 . 53721 1 8 . 1 . 1 2 2 G N1 N 15 148.733 0.00 . . . . . . . 220 G N1 . 53721 1 9 . 1 . 1 3 3 C H5 H 1 5.256 0.00 . . . . . . . 221 C H5 . 53721 1 10 . 1 . 1 3 3 C H6 H 1 7.744 0.00 . . . . . . . 221 C H6 . 53721 1 11 . 1 . 1 3 3 C H41 H 1 8.670 0.00 . . . . . . . 221 C H41 . 53721 1 12 . 1 . 1 3 3 C H42 H 1 6.804 0.00 . . . . . . . 221 C H42 . 53721 1 13 . 1 . 1 3 3 C C6 C 13 140.988 0.00 . . . . . . . 221 C C6 . 53721 1 14 . 1 . 1 4 4 C H5 H 1 5.512 0.00 . . . . . . . 222 C H5 . 53721 1 15 . 1 . 1 4 4 C H6 H 1 7.794 0.00 . . . . . . . 222 C H6 . 53721 1 16 . 1 . 1 4 4 C H41 H 1 8.509 0.00 . . . . . . . 222 C H41 . 53721 1 17 . 1 . 1 4 4 C H42 H 1 6.869 0.00 . . . . . . . 222 C H42 . 53721 1 18 . 1 . 1 4 4 C C6 C 13 141.314 0.00 . . . . . . . 222 C C6 . 53721 1 19 . 1 . 1 5 5 U H1' H 1 5.505 0.00 . . . . . . . 223 U H1' . 53721 1 20 . 1 . 1 5 5 U H5 H 1 5.378 0.00 . . . . . . . 223 U H5 . 53721 1 21 . 1 . 1 5 5 U H6 H 1 7.892 0.00 . . . . . . . 223 U H6 . 53721 1 22 . 1 . 1 5 5 U C6 C 13 142.355 0.00 . . . . . . . 223 U C6 . 53721 1 23 . 1 . 1 6 6 C H1' H 1 5.508 0.00 . . . . . . . 224 C H1' . 53721 1 24 . 1 . 1 6 6 C H5 H 1 5.529 0.00 . . . . . . . 224 C H5 . 53721 1 25 . 1 . 1 6 6 C H6 H 1 7.679 0.00 . . . . . . . 224 C H6 . 53721 1 26 . 1 . 1 6 6 C C6 C 13 141.547 0.01 . . . . . . . 224 C C6 . 53721 1 27 . 1 . 1 7 7 C H1' H 1 5.445 0.00 . . . . . . . 225 C H1' . 53721 1 28 . 1 . 1 7 7 C H5 H 1 5.672 0.00 . . . . . . . 225 C H5 . 53721 1 29 . 1 . 1 7 7 C H6 H 1 7.822 0.00 . . . . . . . 225 C H6 . 53721 1 30 . 1 . 1 7 7 C H41 H 1 8.172 0.00 . . . . . . . 225 C H41 . 53721 1 31 . 1 . 1 7 7 C H42 H 1 7.019 0.00 . . . . . . . 225 C H42 . 53721 1 32 . 1 . 1 7 7 C C6 C 13 140.590 0.00 . . . . . . . 225 C C6 . 53721 1 33 . 1 . 1 8 8 A H1' H 1 5.813 0.00 . . . . . . . 226 A H1' . 53721 1 34 . 1 . 1 8 8 A H2 H 1 6.671 0.00 . . . . . . . 226 A H2 . 53721 1 35 . 1 . 1 8 8 A H8 H 1 7.998 0.00 . . . . . . . 226 A H8 . 53721 1 36 . 1 . 1 8 8 A C2 C 13 152.103 0.00 . . . . . . . 226 A C2 . 53721 1 37 . 1 . 1 8 8 A C8 C 13 139.565 0.00 . . . . . . . 226 A C8 . 53721 1 38 . 1 . 1 9 9 A H2 H 1 7.176 0.00 . . . . . . . 227 A H2 . 53721 1 39 . 1 . 1 9 9 A H8 H 1 7.658 0.00 . . . . . . . 227 A H8 . 53721 1 40 . 1 . 1 9 9 A C2 C 13 152.849 0.00 . . . . . . . 227 A C2 . 53721 1 41 . 1 . 1 9 9 A C8 C 13 139.065 0.00 . . . . . . . 227 A C8 . 53721 1 42 . 1 . 1 10 10 A H1' H 1 5.745 0.00 . . . . . . . 228 A H1' . 53721 1 43 . 1 . 1 10 10 A H2 H 1 7.747 0.00 . . . . . . . 228 A H2 . 53721 1 44 . 1 . 1 10 10 A H8 H 1 7.439 0.00 . . . . . . . 228 A H8 . 53721 1 45 . 1 . 1 10 10 A C2 C 13 154.183 0.00 . . . . . . . 228 A C2 . 53721 1 46 . 1 . 1 10 10 A C8 C 13 138.701 0.00 . . . . . . . 228 A C8 . 53721 1 47 . 1 . 1 11 11 C H1' H 1 5.160 0.00 . . . . . . . 229 C H1' . 53721 1 48 . 1 . 1 11 11 C H5 H 1 5.399 0.00 . . . . . . . 229 C H5 . 53721 1 49 . 1 . 1 11 11 C H6 H 1 7.383 0.00 . . . . . . . 229 C H6 . 53721 1 50 . 1 . 1 11 11 C C6 C 13 140.947 0.00 . . . . . . . 229 C C6 . 53721 1 51 . 1 . 1 12 12 A H1' H 1 5.852 0.00 . . . . . . . 230 A H1' . 53721 1 52 . 1 . 1 12 12 A H2 H 1 7.590 0.00 . . . . . . . 230 A H2 . 53721 1 53 . 1 . 1 12 12 A H8 H 1 7.997 0.00 . . . . . . . 230 A H8 . 53721 1 54 . 1 . 1 12 12 A C2 C 13 153.999 0.00 . . . . . . . 230 A C2 . 53721 1 55 . 1 . 1 12 12 A C8 C 13 140.365 0.00 . . . . . . . 230 A C8 . 53721 1 56 . 1 . 1 13 13 A H1' H 1 5.572 0.00 . . . . . . . 231 A H1' . 53721 1 57 . 1 . 1 13 13 A H2 H 1 7.898 0.00 . . . . . . . 231 A H2 . 53721 1 58 . 1 . 1 13 13 A H8 H 1 7.700 0.01 . . . . . . . 231 A H8 . 53721 1 59 . 1 . 1 13 13 A C2 C 13 154.475 0.00 . . . . . . . 231 A C2 . 53721 1 60 . 1 . 1 13 13 A C8 C 13 138.956 0.00 . . . . . . . 231 A C8 . 53721 1 61 . 1 . 1 14 14 G H1' H 1 5.186 0.00 . . . . . . . 232 G H1' . 53721 1 62 . 1 . 1 14 14 G H8 H 1 7.027 0.00 . . . . . . . 232 G H8 . 53721 1 63 . 1 . 1 14 14 G C8 C 13 136.055 0.00 . . . . . . . 232 G C8 . 53721 1 64 . 1 . 1 15 15 C H1' H 1 5.480 0.00 . . . . . . . 233 C H1' . 53721 1 65 . 1 . 1 15 15 C H5 H 1 5.276 0.00 . . . . . . . 233 C H5 . 53721 1 66 . 1 . 1 15 15 C H6 H 1 7.498 0.00 . . . . . . . 233 C H6 . 53721 1 67 . 1 . 1 15 15 C H41 H 1 8.351 0.00 . . . . . . . 233 C H41 . 53721 1 68 . 1 . 1 15 15 C H42 H 1 6.886 0.00 . . . . . . . 233 C H42 . 53721 1 69 . 1 . 1 15 15 C C6 C 13 140.437 0.00 . . . . . . . 233 C C6 . 53721 1 70 . 1 . 1 16 16 U H5 H 1 5.709 0.00 . . . . . . . 234 U H5 . 53721 1 71 . 1 . 1 16 16 U H6 H 1 7.635 0.00 . . . . . . . 234 U H6 . 53721 1 72 . 1 . 1 16 16 U C6 C 13 140.555 0.00 . . . . . . . 234 U C6 . 53721 1 73 . 1 . 1 17 17 C H5 H 1 5.457 0.00 . . . . . . . 235 C H5 . 53721 1 74 . 1 . 1 17 17 C H6 H 1 7.484 0.00 . . . . . . . 235 C H6 . 53721 1 75 . 1 . 1 17 17 C C6 C 13 141.861 0.01 . . . . . . . 235 C C6 . 53721 1 76 . 1 . 1 18 18 U H5 H 1 5.676 0.00 . . . . . . . 236 U H5 . 53721 1 77 . 1 . 1 18 18 U H6 H 1 7.796 0.00 . . . . . . . 236 U H6 . 53721 1 78 . 1 . 1 18 18 U C6 C 13 143.446 0.00 . . . . . . . 236 U C6 . 53721 1 79 . 1 . 1 19 19 C H5 H 1 5.859 0.00 . . . . . . . 237 C H5 . 53721 1 80 . 1 . 1 19 19 C H6 H 1 7.940 0.00 . . . . . . . 237 C H6 . 53721 1 81 . 1 . 1 19 19 C C6 C 13 141.383 0.01 . . . . . . . 237 C C6 . 53721 1 82 . 1 . 1 20 20 A H1' H 1 5.908 0.00 . . . . . . . 238 A H1' . 53721 1 83 . 1 . 1 20 20 A H2 H 1 7.907 0.00 . . . . . . . 238 A H2 . 53721 1 84 . 1 . 1 20 20 A H8 H 1 8.387 0.00 . . . . . . . 238 A H8 . 53721 1 85 . 1 . 1 20 20 A C2 C 13 154.761 0.00 . . . . . . . 238 A C2 . 53721 1 86 . 1 . 1 20 20 A C8 C 13 140.327 0.00 . . . . . . . 238 A C8 . 53721 1 87 . 1 . 1 21 21 A H1' H 1 5.614 0.00 . . . . . . . 239 A H1' . 53721 1 88 . 1 . 1 21 21 A H2 H 1 8.196 0.00 . . . . . . . 239 A H2 . 53721 1 89 . 1 . 1 21 21 A H8 H 1 8.090 0.00 . . . . . . . 239 A H8 . 53721 1 90 . 1 . 1 21 21 A C2 C 13 155.366 0.00 . . . . . . . 239 A C2 . 53721 1 91 . 1 . 1 21 21 A C8 C 13 139.526 0.00 . . . . . . . 239 A C8 . 53721 1 92 . 1 . 1 22 22 G H8 H 1 7.412 0.00 . . . . . . . 240 G H8 . 53721 1 93 . 1 . 1 22 22 G C8 C 13 138.012 0.00 . . . . . . . 240 G C8 . 53721 1 94 . 1 . 1 23 23 G H1' H 1 5.846 0.00 . . . . . . . 241 G H1' . 53721 1 95 . 1 . 1 23 23 G H8 H 1 7.173 0.00 . . . . . . . 241 G H8 . 53721 1 96 . 1 . 1 23 23 G C8 C 13 136.363 0.00 . . . . . . . 241 G C8 . 53721 1 97 . 1 . 1 24 24 U H1' H 1 5.649 0.00 . . . . . . . 242 U H1' . 53721 1 98 . 1 . 1 24 24 U H5 H 1 5.360 0.00 . . . . . . . 242 U H5 . 53721 1 99 . 1 . 1 24 24 U H6 H 1 7.531 0.00 . . . . . . . 242 U H6 . 53721 1 100 . 1 . 1 24 24 U C6 C 13 140.454 0.00 . . . . . . . 242 U C6 . 53721 1 101 . 1 . 1 25 25 C H5 H 1 5.666 0.00 . . . . . . . 243 C H5 . 53721 1 102 . 1 . 1 25 25 C H6 H 1 7.848 0.00 . . . . . . . 243 C H6 . 53721 1 103 . 1 . 1 25 25 C C6 C 13 142.090 0.00 . . . . . . . 243 C C6 . 53721 1 104 . 1 . 1 26 26 C H1' H 1 5.716 0.00 . . . . . . . 244 C H1' . 53721 1 105 . 1 . 1 26 26 C H5 H 1 5.673 0.00 . . . . . . . 244 C H5 . 53721 1 106 . 1 . 1 26 26 C H6 H 1 7.752 0.00 . . . . . . . 244 C H6 . 53721 1 107 . 1 . 1 26 26 C C6 C 13 142.044 0.00 . . . . . . . 244 C C6 . 53721 1 108 . 1 . 1 27 27 A H1' H 1 5.794 0.00 . . . . . . . 245 A H1' . 53721 1 109 . 1 . 1 27 27 A H2 H 1 7.608 0.00 . . . . . . . 245 A H2 . 53721 1 110 . 1 . 1 27 27 A H8 H 1 8.032 0.00 . . . . . . . 245 A H8 . 53721 1 111 . 1 . 1 27 27 A C2 C 13 153.749 0.00 . . . . . . . 245 A C2 . 53721 1 112 . 1 . 1 27 27 A C8 C 13 140.278 0.00 . . . . . . . 245 A C8 . 53721 1 113 . 1 . 1 28 28 U H1' H 1 5.567 0.00 . . . . . . . 246 U H1' . 53721 1 114 . 1 . 1 28 28 U H5 H 1 5.456 0.00 . . . . . . . 246 U H5 . 53721 1 115 . 1 . 1 28 28 U H6 H 1 7.529 0.00 . . . . . . . 246 U H6 . 53721 1 116 . 1 . 1 28 28 U C6 C 13 141.120 0.00 . . . . . . . 246 U C6 . 53721 1 117 . 1 . 1 29 29 U H1' H 1 5.589 0.00 . . . . . . . 247 U H1' . 53721 1 118 . 1 . 1 29 29 U H3 H 1 13.681 0.00 . . . . . . . 247 U H3 . 53721 1 119 . 1 . 1 29 29 U H5 H 1 5.559 0.00 . . . . . . . 247 U H5 . 53721 1 120 . 1 . 1 29 29 U H6 H 1 7.939 0.00 . . . . . . . 247 U H6 . 53721 1 121 . 1 . 1 29 29 U C6 C 13 142.586 0.00 . . . . . . . 247 U C6 . 53721 1 122 . 1 . 1 29 29 U N3 N 15 162.682 0.00 . . . . . . . 247 U N3 . 53721 1 123 . 1 . 1 30 30 U H1' H 1 5.567 0.00 . . . . . . . 248 U H1' . 53721 1 124 . 1 . 1 30 30 U H3 H 1 13.188 0.00 . . . . . . . 248 U H3 . 53721 1 125 . 1 . 1 30 30 U H5 H 1 5.559 0.00 . . . . . . . 248 U H5 . 53721 1 126 . 1 . 1 30 30 U H6 H 1 7.931 0.00 . . . . . . . 248 U H6 . 53721 1 127 . 1 . 1 30 30 U C6 C 13 141.969 0.00 . . . . . . . 248 U C6 . 53721 1 128 . 1 . 1 30 30 U N3 N 15 162.161 0.00 . . . . . . . 248 U N3 . 53721 1 129 . 1 . 1 31 31 G H1 H 1 12.382 0.00 . . . . . . . 249 G H1 . 53721 1 130 . 1 . 1 31 31 G H1' H 1 5.692 0.00 . . . . . . . 249 G H1' . 53721 1 131 . 1 . 1 31 31 G H8 H 1 7.685 0.00 . . . . . . . 249 G H8 . 53721 1 132 . 1 . 1 31 31 G C8 C 13 136.673 0.00 . . . . . . . 249 G C8 . 53721 1 133 . 1 . 1 31 31 G N1 N 15 147.372 0.00 . . . . . . . 249 G N1 . 53721 1 134 . 1 . 1 32 32 U H1' H 1 5.530 0.01 . . . . . . . 250 U H1' . 53721 1 135 . 1 . 1 32 32 U H5 H 1 4.897 0.00 . . . . . . . 250 U H5 . 53721 1 136 . 1 . 1 32 32 U H6 H 1 7.487 0.00 . . . . . . . 250 U H6 . 53721 1 137 . 1 . 1 32 32 U C6 C 13 140.805 0.00 . . . . . . . 250 U C6 . 53721 1 138 . 1 . 1 33 33 A H1' H 1 5.995 0.00 . . . . . . . 251 A H1' . 53721 1 139 . 1 . 1 33 33 A H2 H 1 7.284 0.00 . . . . . . . 251 A H2 . 53721 1 140 . 1 . 1 33 33 A H8 H 1 7.979 0.00 . . . . . . . 251 A H8 . 53721 1 141 . 1 . 1 33 33 A C2 C 13 153.520 0.00 . . . . . . . 251 A C2 . 53721 1 142 . 1 . 1 33 33 A C8 C 13 138.865 0.00 . . . . . . . 251 A C8 . 53721 1 143 . 1 . 1 34 34 G H1 H 1 12.977 0.00 . . . . . . . 252 G H1 . 53721 1 144 . 1 . 1 34 34 G H1' H 1 5.632 0.00 . . . . . . . 252 G H1' . 53721 1 145 . 1 . 1 34 34 G H8 H 1 7.243 0.00 . . . . . . . 252 G H8 . 53721 1 146 . 1 . 1 34 34 G C8 C 13 135.690 0.00 . . . . . . . 252 G C8 . 53721 1 147 . 1 . 1 34 34 G N1 N 15 147.301 0.00 . . . . . . . 252 G N1 . 53721 1 148 . 1 . 1 35 35 G H1 H 1 13.373 0.00 . . . . . . . 253 G H1 . 53721 1 149 . 1 . 1 35 35 G H1' H 1 5.715 0.00 . . . . . . . 253 G H1' . 53721 1 150 . 1 . 1 35 35 G H8 H 1 7.272 0.00 . . . . . . . 253 G H8 . 53721 1 151 . 1 . 1 35 35 G C8 C 13 135.885 0.00 . . . . . . . 253 G C8 . 53721 1 152 . 1 . 1 35 35 G N1 N 15 148.743 0.00 . . . . . . . 253 G N1 . 53721 1 153 . 1 . 1 36 36 C H1' H 1 5.856 0.00 . . . . . . . 254 C H1' . 53721 1 154 . 1 . 1 36 36 C H5 H 1 5.216 0.00 . . . . . . . 254 C H5 . 53721 1 155 . 1 . 1 36 36 C H6 H 1 7.608 0.00 . . . . . . . 254 C H6 . 53721 1 156 . 1 . 1 36 36 C H41 H 1 8.586 0.00 . . . . . . . 254 C H41 . 53721 1 157 . 1 . 1 36 36 C H42 H 1 6.857 0.00 . . . . . . . 254 C H42 . 53721 1 158 . 1 . 1 36 36 C C6 C 13 140.812 0.00 . . . . . . . 254 C C6 . 53721 1 159 . 1 . 1 37 37 C H5 H 1 5.559 0.00 . . . . . . . 255 C H5 . 53721 1 160 . 1 . 1 37 37 C H6 H 1 7.655 0.00 . . . . . . . 255 C H6 . 53721 1 161 . 1 . 1 37 37 C H41 H 1 8.396 0.00 . . . . . . . 255 C H41 . 53721 1 162 . 1 . 1 37 37 C H42 H 1 7.010 0.00 . . . . . . . 255 C H42 . 53721 1 163 . 1 . 1 37 37 C C6 C 13 141.548 0.01 . . . . . . . 255 C C6 . 53721 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 53721 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '7SK SL3e-top RNA + Mg' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-1H NOESY' . . . 53721 2 3 '2D 1H-13C HSQC' . . . 53721 2 4 '2D 1H-15N HSQC' . . . 53721 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 1 $software_1 . . 53721 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 G H1' H 1 4.893 0.00 . . . . . . . 219 G H1' . 53721 2 2 . 1 . 1 1 1 G H8 H 1 8.167 0.00 . . . . . . . 219 G H8 . 53721 2 3 . 1 . 1 1 1 G C8 C 13 139.636 0.00 . . . . . . . 219 G C8 . 53721 2 4 . 1 . 1 2 2 G H1 H 1 13.432 0.00 . . . . . . . 220 G H1 . 53721 2 5 . 1 . 1 2 2 G H1' H 1 5.780 0.00 . . . . . . . 220 G H1' . 53721 2 6 . 1 . 1 2 2 G H8 H 1 7.718 0.00 . . . . . . . 220 G H8 . 53721 2 7 . 1 . 1 2 2 G C8 C 13 136.998 0.00 . . . . . . . 220 G C8 . 53721 2 8 . 1 . 1 2 2 G N1 N 15 148.744 0.00 . . . . . . . 220 G N1 . 53721 2 9 . 1 . 1 3 3 C H1' H 1 5.552 0.00 . . . . . . . 221 C H1' . 53721 2 10 . 1 . 1 3 3 C H5 H 1 5.271 0.00 . . . . . . . 221 C H5 . 53721 2 11 . 1 . 1 3 3 C H6 H 1 7.733 0.00 . . . . . . . 221 C H6 . 53721 2 12 . 1 . 1 3 3 C H41 H 1 8.644 0.00 . . . . . . . 221 C H41 . 53721 2 13 . 1 . 1 3 3 C H42 H 1 6.728 0.00 . . . . . . . 221 C H42 . 53721 2 14 . 1 . 1 3 3 C C6 C 13 141.092 0.00 . . . . . . . 221 C C6 . 53721 2 15 . 1 . 1 4 4 C H5 H 1 5.524 0.00 . . . . . . . 222 C H5 . 53721 2 16 . 1 . 1 4 4 C H6 H 1 7.784 0.00 . . . . . . . 222 C H6 . 53721 2 17 . 1 . 1 4 4 C H41 H 1 8.485 0.00 . . . . . . . 222 C H41 . 53721 2 18 . 1 . 1 4 4 C H42 H 1 6.794 0.00 . . . . . . . 222 C H42 . 53721 2 19 . 1 . 1 4 4 C C6 C 13 141.386 0.00 . . . . . . . 222 C C6 . 53721 2 20 . 1 . 1 5 5 U H1' H 1 5.515 0.00 . . . . . . . 223 U H1' . 53721 2 21 . 1 . 1 5 5 U H5 H 1 5.384 0.00 . . . . . . . 223 U H5 . 53721 2 22 . 1 . 1 5 5 U H6 H 1 7.842 0.08 . . . . . . . 223 U H6 . 53721 2 23 . 1 . 1 5 5 U C6 C 13 142.355 0.00 . . . . . . . 223 U C6 . 53721 2 24 . 1 . 1 6 6 C H1' H 1 5.515 0.00 . . . . . . . 224 C H1' . 53721 2 25 . 1 . 1 6 6 C H5 H 1 5.511 0.00 . . . . . . . 224 C H5 . 53721 2 26 . 1 . 1 6 6 C H6 H 1 7.717 0.09 . . . . . . . 224 C H6 . 53721 2 27 . 1 . 1 6 6 C C6 C 13 141.602 0.03 . . . . . . . 224 C C6 . 53721 2 28 . 1 . 1 7 7 C H1' H 1 5.447 0.00 . . . . . . . 225 C H1' . 53721 2 29 . 1 . 1 7 7 C H5 H 1 5.669 0.00 . . . . . . . 225 C H5 . 53721 2 30 . 1 . 1 7 7 C H6 H 1 7.809 0.00 . . . . . . . 225 C H6 . 53721 2 31 . 1 . 1 7 7 C H41 H 1 8.136 0.00 . . . . . . . 225 C H41 . 53721 2 32 . 1 . 1 7 7 C H42 H 1 6.933 0.00 . . . . . . . 225 C H42 . 53721 2 33 . 1 . 1 7 7 C C6 C 13 140.743 0.01 . . . . . . . 225 C C6 . 53721 2 34 . 1 . 1 8 8 A H1' H 1 5.814 0.00 . . . . . . . 226 A H1' . 53721 2 35 . 1 . 1 8 8 A H2 H 1 6.713 0.00 . . . . . . . 226 A H2 . 53721 2 36 . 1 . 1 8 8 A H8 H 1 7.998 0.00 . . . . . . . 226 A H8 . 53721 2 37 . 1 . 1 8 8 A C2 C 13 152.241 0.00 . . . . . . . 226 A C2 . 53721 2 38 . 1 . 1 8 8 A C8 C 13 139.655 0.00 . . . . . . . 226 A C8 . 53721 2 39 . 1 . 1 9 9 A H1' H 1 5.750 0.00 . . . . . . . 227 A H1' . 53721 2 40 . 1 . 1 9 9 A H2 H 1 7.214 0.00 . . . . . . . 227 A H2 . 53721 2 41 . 1 . 1 9 9 A H8 H 1 7.647 0.00 . . . . . . . 227 A H8 . 53721 2 42 . 1 . 1 9 9 A C2 C 13 152.991 0.00 . . . . . . . 227 A C2 . 53721 2 43 . 1 . 1 9 9 A C8 C 13 139.164 0.00 . . . . . . . 227 A C8 . 53721 2 44 . 1 . 1 10 10 A H1' H 1 5.745 0.00 . . . . . . . 228 A H1' . 53721 2 45 . 1 . 1 10 10 A H2 H 1 7.760 0.00 . . . . . . . 228 A H2 . 53721 2 46 . 1 . 1 10 10 A H8 H 1 7.469 0.00 . . . . . . . 228 A H8 . 53721 2 47 . 1 . 1 10 10 A C2 C 13 154.314 0.00 . . . . . . . 228 A C2 . 53721 2 48 . 1 . 1 10 10 A C8 C 13 138.913 0.00 . . . . . . . 228 A C8 . 53721 2 49 . 1 . 1 11 11 C H1' H 1 5.244 0.00 . . . . . . . 229 C H1' . 53721 2 50 . 1 . 1 11 11 C H5 H 1 5.412 0.00 . . . . . . . 229 C H5 . 53721 2 51 . 1 . 1 11 11 C H6 H 1 7.390 0.00 . . . . . . . 229 C H6 . 53721 2 52 . 1 . 1 11 11 C C6 C 13 141.260 0.00 . . . . . . . 229 C C6 . 53721 2 53 . 1 . 1 12 12 A H1' H 1 5.837 0.00 . . . . . . . 230 A H1' . 53721 2 54 . 1 . 1 12 12 A H2 H 1 7.635 0.00 . . . . . . . 230 A H2 . 53721 2 55 . 1 . 1 12 12 A H8 H 1 8.017 0.00 . . . . . . . 230 A H8 . 53721 2 56 . 1 . 1 12 12 A C2 C 13 154.235 0.00 . . . . . . . 230 A C2 . 53721 2 57 . 1 . 1 12 12 A C8 C 13 140.601 0.00 . . . . . . . 230 A C8 . 53721 2 58 . 1 . 1 13 13 A H1' H 1 5.611 0.00 . . . . . . . 231 A H1' . 53721 2 59 . 1 . 1 13 13 A H2 H 1 7.920 0.00 . . . . . . . 231 A H2 . 53721 2 60 . 1 . 1 13 13 A H8 H 1 7.785 0.00 . . . . . . . 231 A H8 . 53721 2 61 . 1 . 1 13 13 A C2 C 13 154.672 0.00 . . . . . . . 231 A C2 . 53721 2 62 . 1 . 1 13 13 A C8 C 13 139.434 0.00 . . . . . . . 231 A C8 . 53721 2 63 . 1 . 1 14 14 G H1' H 1 5.199 0.00 . . . . . . . 232 G H1' . 53721 2 64 . 1 . 1 14 14 G H8 H 1 7.161 0.00 . . . . . . . 232 G H8 . 53721 2 65 . 1 . 1 14 14 G C8 C 13 136.513 0.00 . . . . . . . 232 G C8 . 53721 2 66 . 1 . 1 15 15 C H1' H 1 5.498 0.00 . . . . . . . 233 C H1' . 53721 2 67 . 1 . 1 15 15 C H5 H 1 5.302 0.00 . . . . . . . 233 C H5 . 53721 2 68 . 1 . 1 15 15 C H6 H 1 7.522 0.00 . . . . . . . 233 C H6 . 53721 2 69 . 1 . 1 15 15 C C6 C 13 140.772 0.01 . . . . . . . 233 C C6 . 53721 2 70 . 1 . 1 16 16 U H1' H 1 5.880 0.00 . . . . . . . 234 U H1' . 53721 2 71 . 1 . 1 16 16 U H5 H 1 5.658 0.00 . . . . . . . 234 U H5 . 53721 2 72 . 1 . 1 16 16 U H6 H 1 7.663 0.00 . . . . . . . 234 U H6 . 53721 2 73 . 1 . 1 16 16 U C6 C 13 140.971 0.00 . . . . . . . 234 U C6 . 53721 2 74 . 1 . 1 17 17 C H5 H 1 5.575 0.00 . . . . . . . 235 C H5 . 53721 2 75 . 1 . 1 17 17 C H6 H 1 7.542 0.00 . . . . . . . 235 C H6 . 53721 2 76 . 1 . 1 17 17 C C6 C 13 142.365 0.01 . . . . . . . 235 C C6 . 53721 2 77 . 1 . 1 18 18 U H5 H 1 5.700 0.00 . . . . . . . 236 U H5 . 53721 2 78 . 1 . 1 18 18 U H6 H 1 7.778 0.00 . . . . . . . 236 U H6 . 53721 2 79 . 1 . 1 18 18 U C6 C 13 143.455 0.00 . . . . . . . 236 U C6 . 53721 2 80 . 1 . 1 19 19 C H5 H 1 5.877 0.00 . . . . . . . 237 C H5 . 53721 2 81 . 1 . 1 19 19 C H6 H 1 7.907 0.00 . . . . . . . 237 C H6 . 53721 2 82 . 1 . 1 19 19 C C6 C 13 141.981 0.03 . . . . . . . 237 C C6 . 53721 2 83 . 1 . 1 20 20 A H1' H 1 5.876 0.00 . . . . . . . 238 A H1' . 53721 2 84 . 1 . 1 20 20 A H2 H 1 7.918 0.00 . . . . . . . 238 A H2 . 53721 2 85 . 1 . 1 20 20 A H8 H 1 8.318 0.00 . . . . . . . 238 A H8 . 53721 2 86 . 1 . 1 20 20 A C2 C 13 154.912 0.00 . . . . . . . 238 A C2 . 53721 2 87 . 1 . 1 20 20 A C8 C 13 140.804 0.00 . . . . . . . 238 A C8 . 53721 2 88 . 1 . 1 21 21 A H1' H 1 5.681 0.00 . . . . . . . 239 A H1' . 53721 2 89 . 1 . 1 21 21 A H2 H 1 8.138 0.00 . . . . . . . 239 A H2 . 53721 2 90 . 1 . 1 21 21 A H8 H 1 8.112 0.00 . . . . . . . 239 A H8 . 53721 2 91 . 1 . 1 21 21 A C2 C 13 155.330 0.00 . . . . . . . 239 A C2 . 53721 2 92 . 1 . 1 21 21 A C8 C 13 140.098 0.00 . . . . . . . 239 A C8 . 53721 2 93 . 1 . 1 22 22 G H8 H 1 7.474 0.00 . . . . . . . 240 G H8 . 53721 2 94 . 1 . 1 22 22 G C8 C 13 138.013 0.00 . . . . . . . 240 G C8 . 53721 2 95 . 1 . 1 23 23 G H1' H 1 5.796 0.00 . . . . . . . 241 G H1' . 53721 2 96 . 1 . 1 23 23 G H8 H 1 7.247 0.00 . . . . . . . 241 G H8 . 53721 2 97 . 1 . 1 23 23 G C8 C 13 136.677 0.00 . . . . . . . 241 G C8 . 53721 2 98 . 1 . 1 24 24 U H5 H 1 5.371 0.00 . . . . . . . 242 U H5 . 53721 2 99 . 1 . 1 24 24 U H6 H 1 7.553 0.00 . . . . . . . 242 U H6 . 53721 2 100 . 1 . 1 24 24 U C6 C 13 140.865 0.00 . . . . . . . 242 U C6 . 53721 2 101 . 1 . 1 25 25 C H5 H 1 5.662 0.00 . . . . . . . 243 C H5 . 53721 2 102 . 1 . 1 25 25 C H6 H 1 7.815 0.01 . . . . . . . 243 C H6 . 53721 2 103 . 1 . 1 25 25 C C6 C 13 142.293 0.00 . . . . . . . 243 C C6 . 53721 2 104 . 1 . 1 26 26 C H1' H 1 5.710 0.00 . . . . . . . 244 C H1' . 53721 2 105 . 1 . 1 26 26 C H5 H 1 5.684 0.00 . . . . . . . 244 C H5 . 53721 2 106 . 1 . 1 26 26 C H6 H 1 7.734 0.00 . . . . . . . 244 C H6 . 53721 2 107 . 1 . 1 26 26 C C6 C 13 142.197 0.01 . . . . . . . 244 C C6 . 53721 2 108 . 1 . 1 27 27 A H1' H 1 5.805 0.00 . . . . . . . 245 A H1' . 53721 2 109 . 1 . 1 27 27 A H2 H 1 7.684 0.00 . . . . . . . 245 A H2 . 53721 2 110 . 1 . 1 27 27 A H8 H 1 8.046 0.00 . . . . . . . 245 A H8 . 53721 2 111 . 1 . 1 27 27 A C2 C 13 154.171 0.00 . . . . . . . 245 A C2 . 53721 2 112 . 1 . 1 27 27 A C8 C 13 140.451 0.00 . . . . . . . 245 A C8 . 53721 2 113 . 1 . 1 28 28 U H1' H 1 4.935 0.00 . . . . . . . 246 U H1' . 53721 2 114 . 1 . 1 28 28 U H5 H 1 5.472 0.00 . . . . . . . 246 U H5 . 53721 2 115 . 1 . 1 28 28 U H6 H 1 7.561 0.00 . . . . . . . 246 U H6 . 53721 2 116 . 1 . 1 28 28 U C6 C 13 141.421 0.00 . . . . . . . 246 U C6 . 53721 2 117 . 1 . 1 29 29 U H1' H 1 5.602 0.00 . . . . . . . 247 U H1' . 53721 2 118 . 1 . 1 29 29 U H5 H 1 5.585 0.00 . . . . . . . 247 U H5 . 53721 2 119 . 1 . 1 29 29 U H6 H 1 7.941 0.00 . . . . . . . 247 U H6 . 53721 2 120 . 1 . 1 29 29 U C6 C 13 142.662 0.00 . . . . . . . 247 U C6 . 53721 2 121 . 1 . 1 30 30 U H1' H 1 5.577 0.00 . . . . . . . 248 U H1' . 53721 2 122 . 1 . 1 30 30 U H5 H 1 5.556 0.00 . . . . . . . 248 U H5 . 53721 2 123 . 1 . 1 30 30 U H6 H 1 7.927 0.01 . . . . . . . 248 U H6 . 53721 2 124 . 1 . 1 30 30 U C6 C 13 142.019 0.00 . . . . . . . 248 U C6 . 53721 2 125 . 1 . 1 31 31 G H1 H 1 12.374 0.00 . . . . . . . 249 G H1 . 53721 2 126 . 1 . 1 31 31 G H1' H 1 5.695 0.00 . . . . . . . 249 G H1' . 53721 2 127 . 1 . 1 31 31 G H8 H 1 7.690 0.00 . . . . . . . 249 G H8 . 53721 2 128 . 1 . 1 31 31 G C8 C 13 136.773 0.00 . . . . . . . 249 G C8 . 53721 2 129 . 1 . 1 31 31 G N1 N 15 147.481 0.00 . . . . . . . 249 G N1 . 53721 2 130 . 1 . 1 32 32 U H1' H 1 5.534 0.00 . . . . . . . 250 U H1' . 53721 2 131 . 1 . 1 32 32 U H5 H 1 4.907 0.00 . . . . . . . 250 U H5 . 53721 2 132 . 1 . 1 32 32 U H6 H 1 7.490 0.00 . . . . . . . 250 U H6 . 53721 2 133 . 1 . 1 32 32 U C6 C 13 140.866 0.00 . . . . . . . 250 U C6 . 53721 2 134 . 1 . 1 33 33 A H1' H 1 5.992 0.00 . . . . . . . 251 A H1' . 53721 2 135 . 1 . 1 33 33 A H2 H 1 7.306 0.00 . . . . . . . 251 A H2 . 53721 2 136 . 1 . 1 33 33 A H8 H 1 7.986 0.00 . . . . . . . 251 A H8 . 53721 2 137 . 1 . 1 33 33 A C2 C 13 153.552 0.00 . . . . . . . 251 A C2 . 53721 2 138 . 1 . 1 33 33 A C8 C 13 139.032 0.00 . . . . . . . 251 A C8 . 53721 2 139 . 1 . 1 34 34 G H1 H 1 12.942 0.00 . . . . . . . 252 G H1 . 53721 2 140 . 1 . 1 34 34 G H1' H 1 5.635 0.00 . . . . . . . 252 G H1' . 53721 2 141 . 1 . 1 34 34 G H8 H 1 7.250 0.00 . . . . . . . 252 G H8 . 53721 2 142 . 1 . 1 34 34 G C8 C 13 135.795 0.00 . . . . . . . 252 G C8 . 53721 2 143 . 1 . 1 34 34 G N1 N 15 147.370 0.00 . . . . . . . 252 G N1 . 53721 2 144 . 1 . 1 35 35 G H1 H 1 13.335 0.00 . . . . . . . 253 G H1 . 53721 2 145 . 1 . 1 35 35 G H1' H 1 5.710 0.00 . . . . . . . 253 G H1' . 53721 2 146 . 1 . 1 35 35 G H8 H 1 7.261 0.00 . . . . . . . 253 G H8 . 53721 2 147 . 1 . 1 35 35 G C8 C 13 135.939 0.00 . . . . . . . 253 G C8 . 53721 2 148 . 1 . 1 35 35 G N1 N 15 148.786 0.00 . . . . . . . 253 G N1 . 53721 2 149 . 1 . 1 36 36 C H1' H 1 5.532 0.00 . . . . . . . 254 C H1' . 53721 2 150 . 1 . 1 36 36 C H5 H 1 5.221 0.00 . . . . . . . 254 C H5 . 53721 2 151 . 1 . 1 36 36 C H6 H 1 7.605 0.00 . . . . . . . 254 C H6 . 53721 2 152 . 1 . 1 36 36 C H41 H 1 8.560 0.00 . . . . . . . 254 C H41 . 53721 2 153 . 1 . 1 36 36 C H42 H 1 6.787 0.00 . . . . . . . 254 C H42 . 53721 2 154 . 1 . 1 36 36 C C6 C 13 140.951 0.00 . . . . . . . 254 C C6 . 53721 2 155 . 1 . 1 37 37 C H5 H 1 5.539 0.00 . . . . . . . 255 C H5 . 53721 2 156 . 1 . 1 37 37 C H6 H 1 7.671 0.00 . . . . . . . 255 C H6 . 53721 2 157 . 1 . 1 37 37 C H42 H 1 6.931 0.00 . . . . . . . 255 C H42 . 53721 2 158 . 1 . 1 37 37 C C6 C 13 141.725 0.01 . . . . . . . 255 C C6 . 53721 2 stop_ save_