################################### # 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 50339 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list' _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 P_TROSY[15N] . . . 50339 1 2 1H-JR[15N] . . . 50339 1 3 HNN-COSY[15N] . . . 50339 1 4 HSQC[15N]-2J . . . 50339 1 5 NOESY-JR[15N]-Amino . . . 50339 1 6 NOESY[15N]-Imino . . . 50339 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 . . 50339 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 5.730 0.000 . . . . . . . 227 G H1' . 50339 1 2 . 1 . 1 1 1 G H8 H 1 7.637 0.066 . . . . . . . 227 G H8 . 50339 1 3 . 1 . 1 1 1 G C1' C 13 91.297 0.000 . . . . . . . 227 G C1' . 50339 1 4 . 1 . 1 1 1 G C8 C 13 136.818 0.290 . . . . . . . 227 G C8 . 50339 1 5 . 1 . 1 2 2 C H1' H 1 5.544 0.000 . . . . . . . 228 C H1' . 50339 1 6 . 1 . 1 2 2 C H2' H 1 4.545 0.000 . . . . . . . 228 C H2' . 50339 1 7 . 1 . 1 2 2 C H3' H 1 4.528 0.000 . . . . . . . 228 C H3' . 50339 1 8 . 1 . 1 2 2 C H5 H 1 5.641 0.004 . . . . . . . 228 C H5 . 50339 1 9 . 1 . 1 2 2 C H6 H 1 7.821 0.002 . . . . . . . 228 C H6 . 50339 1 10 . 1 . 1 2 2 C C1' C 13 93.792 0.000 . . . . . . . 228 C C1' . 50339 1 11 . 1 . 1 2 2 C C2' C 13 75.468 0.000 . . . . . . . 228 C C2' . 50339 1 12 . 1 . 1 2 2 C C5 C 13 98.156 0.000 . . . . . . . 228 C C5 . 50339 1 13 . 1 . 1 2 2 C C6 C 13 141.748 0.034 . . . . . . . 228 C C6 . 50339 1 14 . 1 . 1 3 3 A H1' H 1 5.596 0.000 . . . . . . . 229 A H1' . 50339 1 15 . 1 . 1 3 3 A H2 H 1 7.511 0.003 . . . . . . . 229 A H2 . 50339 1 16 . 1 . 1 3 3 A H8 H 1 8.139 0.004 . . . . . . . 229 A H8 . 50339 1 17 . 1 . 1 3 3 A C1' C 13 92.851 0.000 . . . . . . . 229 A C1' . 50339 1 18 . 1 . 1 3 3 A C2 C 13 153.269 0.003 . . . . . . . 229 A C2 . 50339 1 19 . 1 . 1 3 3 A C8 C 13 141.500 0.028 . . . . . . . 229 A C8 . 50339 1 20 . 1 . 1 3 3 A N1 N 15 221.720 0.000 . . . . . . . 229 A N1 . 50339 1 21 . 1 . 1 4 4 C H1' H 1 5.429 0.000 . . . . . . . 230 C H1' . 50339 1 22 . 1 . 1 4 4 C H5 H 1 5.260 0.000 . . . . . . . 230 C H5 . 50339 1 23 . 1 . 1 4 4 C H6 H 1 7.619 0.000 . . . . . . . 230 C H6 . 50339 1 24 . 1 . 1 4 4 C C1' C 13 93.420 0.000 . . . . . . . 230 C C1' . 50339 1 25 . 1 . 1 4 4 C C5 C 13 97.506 0.000 . . . . . . . 230 C C5 . 50339 1 26 . 1 . 1 4 4 C C6 C 13 140.550 0.000 . . . . . . . 230 C C6 . 50339 1 27 . 1 . 1 4 4 C N3 N 15 196.226 0.000 . . . . . . . 230 C N3 . 50339 1 28 . 1 . 1 5 5 A H1' H 1 5.925 0.000 . . . . . . . 231 A H1' . 50339 1 29 . 1 . 1 5 5 A H2 H 1 7.424 0.005 . . . . . . . 231 A H2 . 50339 1 30 . 1 . 1 5 5 A H8 H 1 7.918 0.003 . . . . . . . 231 A H8 . 50339 1 31 . 1 . 1 5 5 A C1' C 13 93.360 0.000 . . . . . . . 231 A C1' . 50339 1 32 . 1 . 1 5 5 A C2 C 13 153.310 0.003 . . . . . . . 231 A C2 . 50339 1 33 . 1 . 1 5 5 A C8 C 13 139.503 0.003 . . . . . . . 231 A C8 . 50339 1 34 . 1 . 1 5 5 A N1 N 15 220.923 0.000 . . . . . . . 231 A N1 . 50339 1 35 . 1 . 1 6 6 U H1' H 1 5.317 0.000 . . . . . . . 232 U H1' . 50339 1 36 . 1 . 1 6 6 U H2' H 1 4.069 0.000 . . . . . . . 232 U H2' . 50339 1 37 . 1 . 1 6 6 U H3 H 1 11.905 0.001 . . . . . . . 232 U H3 . 50339 1 38 . 1 . 1 6 6 U H5 H 1 5.349 0.000 . . . . . . . 232 U H5 . 50339 1 39 . 1 . 1 6 6 U H5' H 1 4.518 0.000 . . . . . . . 232 U H5' . 50339 1 40 . 1 . 1 6 6 U H5'' H 1 4.070 0.000 . . . . . . . 232 U H5'' . 50339 1 41 . 1 . 1 6 6 U H6 H 1 7.615 0.005 . . . . . . . 232 U H6 . 50339 1 42 . 1 . 1 6 6 U C1' C 13 93.296 0.000 . . . . . . . 232 U C1' . 50339 1 43 . 1 . 1 6 6 U C2' C 13 75.752 0.000 . . . . . . . 232 U C2' . 50339 1 44 . 1 . 1 6 6 U C5 C 13 103.945 0.000 . . . . . . . 232 U C5 . 50339 1 45 . 1 . 1 6 6 U C5' C 13 64.141 0.009 . . . . . . . 232 U C5' . 50339 1 46 . 1 . 1 6 6 U C6 C 13 140.506 0.042 . . . . . . . 232 U C6 . 50339 1 47 . 1 . 1 6 6 U N3 N 15 158.349 0.006 . . . . . . . 232 U N3 . 50339 1 48 . 1 . 1 7 7 C H1' H 1 5.586 0.000 . . . . . . . 233 C H1' . 50339 1 49 . 1 . 1 7 7 C H3' H 1 4.352 0.000 . . . . . . . 233 C H3' . 50339 1 50 . 1 . 1 7 7 C H5 H 1 5.537 0.012 . . . . . . . 233 C H5 . 50339 1 51 . 1 . 1 7 7 C H5'' H 1 4.052 0.000 . . . . . . . 233 C H5'' . 50339 1 52 . 1 . 1 7 7 C H6 H 1 7.847 0.002 . . . . . . . 233 C H6 . 50339 1 53 . 1 . 1 7 7 C C1' C 13 93.909 0.000 . . . . . . . 233 C C1' . 50339 1 54 . 1 . 1 7 7 C C5 C 13 97.492 0.000 . . . . . . . 233 C C5 . 50339 1 55 . 1 . 1 7 7 C C6 C 13 142.498 0.034 . . . . . . . 233 C C6 . 50339 1 56 . 1 . 1 7 7 C N3 N 15 195.855 0.000 . . . . . . . 233 C N3 . 50339 1 57 . 1 . 1 8 8 U H1' H 1 5.966 0.000 . . . . . . . 234 U H1' . 50339 1 58 . 1 . 1 8 8 U H2' H 1 4.335 0.000 . . . . . . . 234 U H2' . 50339 1 59 . 1 . 1 8 8 U H3 H 1 11.873 0.000 . . . . . . . 234 U H3 . 50339 1 60 . 1 . 1 8 8 U H4' H 1 4.568 0.000 . . . . . . . 234 U H4' . 50339 1 61 . 1 . 1 8 8 U H5 H 1 5.486 0.008 . . . . . . . 234 U H5 . 50339 1 62 . 1 . 1 8 8 U H6 H 1 7.656 0.001 . . . . . . . 234 U H6 . 50339 1 63 . 1 . 1 8 8 U C1' C 13 90.878 0.000 . . . . . . . 234 U C1' . 50339 1 64 . 1 . 1 8 8 U C4' C 13 85.316 0.000 . . . . . . . 234 U C4' . 50339 1 65 . 1 . 1 8 8 U C5 C 13 104.701 0.000 . . . . . . . 234 U C5 . 50339 1 66 . 1 . 1 8 8 U C6 C 13 142.505 0.009 . . . . . . . 234 U C6 . 50339 1 67 . 1 . 1 8 8 U N3 N 15 157.693 0.000 . . . . . . . 234 U N3 . 50339 1 68 . 1 . 1 9 9 A H1' H 1 6.165 0.020 . . . . . . . 235 A H1' . 50339 1 69 . 1 . 1 9 9 A H2 H 1 8.212 0.001 . . . . . . . 235 A H2 . 50339 1 70 . 1 . 1 9 9 A H4' H 1 4.414 0.000 . . . . . . . 235 A H4' . 50339 1 71 . 1 . 1 9 9 A H5' H 1 4.437 0.000 . . . . . . . 235 A H5' . 50339 1 72 . 1 . 1 9 9 A H5'' H 1 4.337 0.000 . . . . . . . 235 A H5'' . 50339 1 73 . 1 . 1 9 9 A H8 H 1 8.342 0.006 . . . . . . . 235 A H8 . 50339 1 74 . 1 . 1 9 9 A C1' C 13 90.810 0.000 . . . . . . . 235 A C1' . 50339 1 75 . 1 . 1 9 9 A C2 C 13 155.080 0.033 . . . . . . . 235 A C2 . 50339 1 76 . 1 . 1 9 9 A C4' C 13 85.046 0.000 . . . . . . . 235 A C4' . 50339 1 77 . 1 . 1 9 9 A C5' C 13 68.251 0.019 . . . . . . . 235 A C5' . 50339 1 78 . 1 . 1 9 9 A C8 C 13 142.168 0.029 . . . . . . . 235 A C8 . 50339 1 79 . 1 . 1 10 10 G H1 H 1 12.747 0.001 . . . . . . . 236 G H1 . 50339 1 80 . 1 . 1 10 10 G H1' H 1 5.457 0.004 . . . . . . . 236 G H1' . 50339 1 81 . 1 . 1 10 10 G H4' H 1 4.476 0.000 . . . . . . . 236 G H4' . 50339 1 82 . 1 . 1 10 10 G H8 H 1 7.944 0.001 . . . . . . . 236 G H8 . 50339 1 83 . 1 . 1 10 10 G C1' C 13 93.050 0.000 . . . . . . . 236 G C1' . 50339 1 84 . 1 . 1 10 10 G C4' C 13 82.922 0.000 . . . . . . . 236 G C4' . 50339 1 85 . 1 . 1 10 10 G C8 C 13 138.185 0.016 . . . . . . . 236 G C8 . 50339 1 86 . 1 . 1 10 10 G N1 N 15 147.891 0.000 . . . . . . . 236 G N1 . 50339 1 87 . 1 . 1 11 11 G H1 H 1 13.216 0.032 . . . . . . . 237 G H1 . 50339 1 88 . 1 . 1 11 11 G H1' H 1 5.879 0.000 . . . . . . . 237 G H1' . 50339 1 89 . 1 . 1 11 11 G H4' H 1 4.480 0.000 . . . . . . . 237 G H4' . 50339 1 90 . 1 . 1 11 11 G H8 H 1 7.425 0.004 . . . . . . . 237 G H8 . 50339 1 91 . 1 . 1 11 11 G C1' C 13 93.330 0.000 . . . . . . . 237 G C1' . 50339 1 92 . 1 . 1 11 11 G C4' C 13 82.639 0.000 . . . . . . . 237 G C4' . 50339 1 93 . 1 . 1 11 11 G C8 C 13 137.136 0.001 . . . . . . . 237 G C8 . 50339 1 94 . 1 . 1 11 11 G N1 N 15 148.731 0.010 . . . . . . . 237 G N1 . 50339 1 95 . 1 . 1 12 12 U H1' H 1 5.945 0.000 . . . . . . . 238 U H1' . 50339 1 96 . 1 . 1 12 12 U H3' H 1 4.279 0.000 . . . . . . . 238 U H3' . 50339 1 97 . 1 . 1 12 12 U H4' H 1 4.501 0.000 . . . . . . . 238 U H4' . 50339 1 98 . 1 . 1 12 12 U H5 H 1 5.206 0.011 . . . . . . . 238 U H5 . 50339 1 99 . 1 . 1 12 12 U H6 H 1 7.493 0.002 . . . . . . . 238 U H6 . 50339 1 100 . 1 . 1 12 12 U C1' C 13 89.866 0.000 . . . . . . . 238 U C1' . 50339 1 101 . 1 . 1 12 12 U C4' C 13 85.575 0.000 . . . . . . . 238 U C4' . 50339 1 102 . 1 . 1 12 12 U C5 C 13 104.693 0.000 . . . . . . . 238 U C5 . 50339 1 103 . 1 . 1 12 12 U C6 C 13 143.023 0.043 . . . . . . . 238 U C6 . 50339 1 104 . 1 . 1 13 13 U H1' H 1 5.862 0.000 . . . . . . . 239 U H1' . 50339 1 105 . 1 . 1 13 13 U H2' H 1 4.275 0.000 . . . . . . . 239 U H2' . 50339 1 106 . 1 . 1 13 13 U H4' H 1 4.414 0.000 . . . . . . . 239 U H4' . 50339 1 107 . 1 . 1 13 13 U H5 H 1 5.843 0.012 . . . . . . . 239 U H5 . 50339 1 108 . 1 . 1 13 13 U H5' H 1 4.266 0.000 . . . . . . . 239 U H5' . 50339 1 109 . 1 . 1 13 13 U H5'' H 1 4.127 0.000 . . . . . . . 239 U H5'' . 50339 1 110 . 1 . 1 13 13 U H6 H 1 7.907 0.002 . . . . . . . 239 U H6 . 50339 1 111 . 1 . 1 13 13 U C1' C 13 91.840 0.000 . . . . . . . 239 U C1' . 50339 1 112 . 1 . 1 13 13 U C4' C 13 85.046 0.000 . . . . . . . 239 U C4' . 50339 1 113 . 1 . 1 13 13 U C5 C 13 105.962 0.000 . . . . . . . 239 U C5 . 50339 1 114 . 1 . 1 13 13 U C5' C 13 66.613 0.026 . . . . . . . 239 U C5' . 50339 1 115 . 1 . 1 13 13 U C6 C 13 143.736 0.004 . . . . . . . 239 U C6 . 50339 1 116 . 1 . 1 14 14 U H1' H 1 6.061 0.000 . . . . . . . 240 U H1' . 50339 1 117 . 1 . 1 14 14 U H2' H 1 4.340 0.012 . . . . . . . 240 U H2' . 50339 1 118 . 1 . 1 14 14 U H3' H 1 4.302 0.000 . . . . . . . 240 U H3' . 50339 1 119 . 1 . 1 14 14 U H4' H 1 4.378 0.000 . . . . . . . 240 U H4' . 50339 1 120 . 1 . 1 14 14 U H5 H 1 6.055 0.009 . . . . . . . 240 U H5 . 50339 1 121 . 1 . 1 14 14 U H5' H 1 4.151 0.000 . . . . . . . 240 U H5' . 50339 1 122 . 1 . 1 14 14 U H5'' H 1 4.046 0.000 . . . . . . . 240 U H5'' . 50339 1 123 . 1 . 1 14 14 U H6 H 1 7.879 0.001 . . . . . . . 240 U H6 . 50339 1 124 . 1 . 1 14 14 U C1' C 13 89.146 0.000 . . . . . . . 240 U C1' . 50339 1 125 . 1 . 1 14 14 U C2' C 13 74.902 0.000 . . . . . . . 240 U C2' . 50339 1 126 . 1 . 1 14 14 U C3' C 13 77.453 0.000 . . . . . . . 240 U C3' . 50339 1 127 . 1 . 1 14 14 U C4' C 13 86.937 0.000 . . . . . . . 240 U C4' . 50339 1 128 . 1 . 1 14 14 U C5 C 13 105.808 0.000 . . . . . . . 240 U C5 . 50339 1 129 . 1 . 1 14 14 U C5' C 13 68.066 0.013 . . . . . . . 240 U C5' . 50339 1 130 . 1 . 1 14 14 U C6 C 13 144.451 0.005 . . . . . . . 240 U C6 . 50339 1 131 . 1 . 1 15 15 C H1' H 1 5.831 0.000 . . . . . . . 241 C H1' . 50339 1 132 . 1 . 1 15 15 C H2' H 1 4.026 0.008 . . . . . . . 241 C H2' . 50339 1 133 . 1 . 1 15 15 C H3' H 1 4.468 0.000 . . . . . . . 241 C H3' . 50339 1 134 . 1 . 1 15 15 C H4' H 1 3.661 0.000 . . . . . . . 241 C H4' . 50339 1 135 . 1 . 1 15 15 C H5 H 1 5.918 0.012 . . . . . . . 241 C H5 . 50339 1 136 . 1 . 1 15 15 C H5' H 1 3.666 0.000 . . . . . . . 241 C H5' . 50339 1 137 . 1 . 1 15 15 C H5'' H 1 3.124 0.000 . . . . . . . 241 C H5'' . 50339 1 138 . 1 . 1 15 15 C H6 H 1 7.494 0.002 . . . . . . . 241 C H6 . 50339 1 139 . 1 . 1 15 15 C C1' C 13 89.351 0.000 . . . . . . . 241 C C1' . 50339 1 140 . 1 . 1 15 15 C C2' C 13 77.586 0.000 . . . . . . . 241 C C2' . 50339 1 141 . 1 . 1 15 15 C C3' C 13 78.888 0.000 . . . . . . . 241 C C3' . 50339 1 142 . 1 . 1 15 15 C C4' C 13 84.789 0.000 . . . . . . . 241 C C4' . 50339 1 143 . 1 . 1 15 15 C C5 C 13 98.742 0.000 . . . . . . . 241 C C5 . 50339 1 144 . 1 . 1 15 15 C C5' C 13 67.851 0.038 . . . . . . . 241 C C5' . 50339 1 145 . 1 . 1 15 15 C C6 C 13 143.023 0.043 . . . . . . . 241 C C6 . 50339 1 146 . 1 . 1 16 16 G H1 H 1 10.678 0.000 . . . . . . . 242 G H1 . 50339 1 147 . 1 . 1 16 16 G H1' H 1 5.909 0.003 . . . . . . . 242 G H1' . 50339 1 148 . 1 . 1 16 16 G H3' H 1 5.184 0.000 . . . . . . . 242 G H3' . 50339 1 149 . 1 . 1 16 16 G H4' H 1 4.364 0.000 . . . . . . . 242 G H4' . 50339 1 150 . 1 . 1 16 16 G H5' H 1 4.290 0.000 . . . . . . . 242 G H5' . 50339 1 151 . 1 . 1 16 16 G H5'' H 1 4.093 0.000 . . . . . . . 242 G H5'' . 50339 1 152 . 1 . 1 16 16 G H8 H 1 7.872 0.003 . . . . . . . 242 G H8 . 50339 1 153 . 1 . 1 16 16 G C1' C 13 93.651 0.000 . . . . . . . 242 G C1' . 50339 1 154 . 1 . 1 16 16 G C3' C 13 75.967 0.000 . . . . . . . 242 G C3' . 50339 1 155 . 1 . 1 16 16 G C4' C 13 84.307 0.000 . . . . . . . 242 G C4' . 50339 1 156 . 1 . 1 16 16 G C5' C 13 68.752 0.018 . . . . . . . 242 G C5' . 50339 1 157 . 1 . 1 16 16 G C8 C 13 142.153 0.016 . . . . . . . 242 G C8 . 50339 1 158 . 1 . 1 16 16 G N1 N 15 144.583 0.000 . . . . . . . 242 G N1 . 50339 1 159 . 1 . 1 17 17 U H3' H 1 4.492 0.000 . . . . . . . 243 U H3' . 50339 1 160 . 1 . 1 17 17 U H5 H 1 5.844 0.005 . . . . . . . 243 U H5 . 50339 1 161 . 1 . 1 17 17 U H5' H 1 4.337 0.000 . . . . . . . 243 U H5' . 50339 1 162 . 1 . 1 17 17 U H5'' H 1 4.046 0.000 . . . . . . . 243 U H5'' . 50339 1 163 . 1 . 1 17 17 U H6 H 1 7.760 0.001 . . . . . . . 243 U H6 . 50339 1 164 . 1 . 1 17 17 U C5 C 13 105.113 0.000 . . . . . . . 243 U C5 . 50339 1 165 . 1 . 1 17 17 U C5' C 13 68.155 0.077 . . . . . . . 243 U C5' . 50339 1 166 . 1 . 1 17 17 U C6 C 13 143.653 0.009 . . . . . . . 243 U C6 . 50339 1 167 . 1 . 1 18 18 C H1' H 1 5.035 0.000 . . . . . . . 244 C H1' . 50339 1 168 . 1 . 1 18 18 C H2' H 1 4.446 0.000 . . . . . . . 244 C H2' . 50339 1 169 . 1 . 1 18 18 C H3' H 1 4.398 0.000 . . . . . . . 244 C H3' . 50339 1 170 . 1 . 1 18 18 C H5 H 1 5.662 0.009 . . . . . . . 244 C H5 . 50339 1 171 . 1 . 1 18 18 C H5' H 1 4.417 0.000 . . . . . . . 244 C H5' . 50339 1 172 . 1 . 1 18 18 C H5'' H 1 4.150 0.000 . . . . . . . 244 C H5'' . 50339 1 173 . 1 . 1 18 18 C H6 H 1 7.632 0.002 . . . . . . . 244 C H6 . 50339 1 174 . 1 . 1 18 18 C C1' C 13 94.039 0.000 . . . . . . . 244 C C1' . 50339 1 175 . 1 . 1 18 18 C C2' C 13 75.017 0.000 . . . . . . . 244 C C2' . 50339 1 176 . 1 . 1 18 18 C C5 C 13 97.590 0.000 . . . . . . . 244 C C5 . 50339 1 177 . 1 . 1 18 18 C C5' C 13 63.773 0.005 . . . . . . . 244 C C5' . 50339 1 178 . 1 . 1 18 18 C C6 C 13 141.543 0.013 . . . . . . . 244 C C6 . 50339 1 179 . 1 . 1 18 18 C N3 N 15 197.350 0.000 . . . . . . . 244 C N3 . 50339 1 180 . 1 . 1 19 19 C H1' H 1 5.548 0.000 . . . . . . . 245 C H1' . 50339 1 181 . 1 . 1 19 19 C H5 H 1 5.636 0.023 . . . . . . . 245 C H5 . 50339 1 182 . 1 . 1 19 19 C H5' H 1 4.571 0.000 . . . . . . . 245 C H5' . 50339 1 183 . 1 . 1 19 19 C H5'' H 1 4.106 0.000 . . . . . . . 245 C H5'' . 50339 1 184 . 1 . 1 19 19 C H6 H 1 7.748 0.005 . . . . . . . 245 C H6 . 50339 1 185 . 1 . 1 19 19 C C1' C 13 94.020 0.000 . . . . . . . 245 C C1' . 50339 1 186 . 1 . 1 19 19 C C5 C 13 98.369 0.000 . . . . . . . 245 C C5 . 50339 1 187 . 1 . 1 19 19 C C5' C 13 64.239 0.001 . . . . . . . 245 C C5' . 50339 1 188 . 1 . 1 19 19 C C6 C 13 140.935 0.014 . . . . . . . 245 C C6 . 50339 1 189 . 1 . 1 19 19 C N3 N 15 193.919 0.000 . . . . . . . 245 C N3 . 50339 1 190 . 1 . 1 20 20 G H1 H 1 10.507 0.003 . . . . . . . 246 G H1 . 50339 1 191 . 1 . 1 20 20 G H1' H 1 5.776 0.000 . . . . . . . 246 G H1' . 50339 1 192 . 1 . 1 20 20 G H8 H 1 7.716 0.004 . . . . . . . 246 G H8 . 50339 1 193 . 1 . 1 20 20 G C1' C 13 93.310 0.000 . . . . . . . 246 G C1' . 50339 1 194 . 1 . 1 20 20 G C8 C 13 136.721 0.027 . . . . . . . 246 G C8 . 50339 1 195 . 1 . 1 20 20 G N1 N 15 143.830 0.005 . . . . . . . 246 G N1 . 50339 1 196 . 1 . 1 21 21 G H1 H 1 12.830 0.002 . . . . . . . 247 G H1 . 50339 1 197 . 1 . 1 21 21 G H1' H 1 5.478 0.000 . . . . . . . 247 G H1' . 50339 1 198 . 1 . 1 21 21 G H4' H 1 4.283 0.000 . . . . . . . 247 G H4' . 50339 1 199 . 1 . 1 21 21 G H8 H 1 7.268 0.003 . . . . . . . 247 G H8 . 50339 1 200 . 1 . 1 21 21 G C1' C 13 92.633 0.000 . . . . . . . 247 G C1' . 50339 1 201 . 1 . 1 21 21 G C4' C 13 81.736 0.000 . . . . . . . 247 G C4' . 50339 1 202 . 1 . 1 21 21 G C8 C 13 136.178 0.008 . . . . . . . 247 G C8 . 50339 1 203 . 1 . 1 21 21 G N1 N 15 148.036 0.000 . . . . . . . 247 G N1 . 50339 1 204 . 1 . 1 22 22 G H1 H 1 11.474 0.002 . . . . . . . 248 G H1 . 50339 1 205 . 1 . 1 22 22 G H1' H 1 5.781 0.005 . . . . . . . 248 G H1' . 50339 1 206 . 1 . 1 22 22 G H4' H 1 4.283 0.000 . . . . . . . 248 G H4' . 50339 1 207 . 1 . 1 22 22 G H8 H 1 7.108 0.004 . . . . . . . 248 G H8 . 50339 1 208 . 1 . 1 22 22 G C1' C 13 92.745 0.000 . . . . . . . 248 G C1' . 50339 1 209 . 1 . 1 22 22 G C4 C 13 150.740 0.000 . . . . . . . 248 G C4 . 50339 1 210 . 1 . 1 22 22 G C4' C 13 81.736 0.000 . . . . . . . 248 G C4' . 50339 1 211 . 1 . 1 22 22 G C8 C 13 136.729 0.012 . . . . . . . 248 G C8 . 50339 1 212 . 1 . 1 22 22 G N1 N 15 144.801 0.025 . . . . . . . 248 G N1 . 50339 1 213 . 1 . 1 23 23 U H1' H 1 5.541 0.000 . . . . . . . 249 U H1' . 50339 1 214 . 1 . 1 23 23 U H3 H 1 13.636 0.001 . . . . . . . 249 U H3 . 50339 1 215 . 1 . 1 23 23 U H5 H 1 5.268 0.000 . . . . . . . 249 U H5 . 50339 1 216 . 1 . 1 23 23 U H5' H 1 4.503 0.000 . . . . . . . 249 U H5' . 50339 1 217 . 1 . 1 23 23 U H5'' H 1 4.083 0.000 . . . . . . . 249 U H5'' . 50339 1 218 . 1 . 1 23 23 U H6 H 1 7.615 0.005 . . . . . . . 249 U H6 . 50339 1 219 . 1 . 1 23 23 U C1' C 13 93.681 0.000 . . . . . . . 249 U C1' . 50339 1 220 . 1 . 1 23 23 U C5 C 13 103.544 0.000 . . . . . . . 249 U C5 . 50339 1 221 . 1 . 1 23 23 U C5' C 13 64.189 0.024 . . . . . . . 249 U C5' . 50339 1 222 . 1 . 1 23 23 U C6 C 13 140.561 0.040 . . . . . . . 249 U C6 . 50339 1 223 . 1 . 1 23 23 U N3 N 15 162.515 0.005 . . . . . . . 249 U N3 . 50339 1 224 . 1 . 1 24 24 G H1 H 1 12.544 0.001 . . . . . . . 250 G H1 . 50339 1 225 . 1 . 1 24 24 G H1' H 1 5.774 0.000 . . . . . . . 250 G H1' . 50339 1 226 . 1 . 1 24 24 G H8 H 1 7.691 0.003 . . . . . . . 250 G H8 . 50339 1 227 . 1 . 1 24 24 G C1' C 13 93.057 0.000 . . . . . . . 250 G C1' . 50339 1 228 . 1 . 1 24 24 G C8 C 13 136.362 0.023 . . . . . . . 250 G C8 . 50339 1 229 . 1 . 1 24 24 G N1 N 15 147.379 0.000 . . . . . . . 250 G N1 . 50339 1 230 . 1 . 1 25 25 U H1' H 1 5.511 0.000 . . . . . . . 251 U H1' . 50339 1 231 . 1 . 1 25 25 U H3 H 1 13.863 0.002 . . . . . . . 251 U H3 . 50339 1 232 . 1 . 1 25 25 U H5 H 1 5.098 0.012 . . . . . . . 251 U H5 . 50339 1 233 . 1 . 1 25 25 U H6 H 1 7.718 0.001 . . . . . . . 251 U H6 . 50339 1 234 . 1 . 1 25 25 U C1' C 13 93.432 0.000 . . . . . . . 251 U C1' . 50339 1 235 . 1 . 1 25 25 U C5 C 13 103.125 0.000 . . . . . . . 251 U C5 . 50339 1 236 . 1 . 1 25 25 U C6 C 13 141.022 0.029 . . . . . . . 251 U C6 . 50339 1 237 . 1 . 1 25 25 U N3 N 15 162.140 0.021 . . . . . . . 251 U N3 . 50339 1 238 . 1 . 1 26 26 G H1 H 1 12.324 0.000 . . . . . . . 252 G H1 . 50339 1 239 . 1 . 1 26 26 G H1' H 1 5.747 0.000 . . . . . . . 252 G H1' . 50339 1 240 . 1 . 1 26 26 G H8 H 1 8.079 0.005 . . . . . . . 252 G H8 . 50339 1 241 . 1 . 1 26 26 G C1' C 13 92.805 0.000 . . . . . . . 252 G C1' . 50339 1 242 . 1 . 1 26 26 G C8 C 13 139.313 0.009 . . . . . . . 252 G C8 . 50339 1 243 . 1 . 1 26 26 G N1 N 15 147.699 0.000 . . . . . . . 252 G N1 . 50339 1 244 . 1 . 1 27 27 A H1' H 1 6.023 0.000 . . . . . . . 253 A H1' . 50339 1 245 . 1 . 1 27 27 A H2 H 1 7.644 0.008 . . . . . . . 253 A H2 . 50339 1 246 . 1 . 1 27 27 A H8 H 1 8.146 0.004 . . . . . . . 253 A H8 . 50339 1 247 . 1 . 1 27 27 A C1' C 13 92.765 0.000 . . . . . . . 253 A C1' . 50339 1 248 . 1 . 1 27 27 A C2 C 13 153.748 0.005 . . . . . . . 253 A C2 . 50339 1 249 . 1 . 1 27 27 A C8 C 13 139.795 0.001 . . . . . . . 253 A C8 . 50339 1 250 . 1 . 1 28 28 C H1' H 1 5.455 0.000 . . . . . . . 254 C H1' . 50339 1 251 . 1 . 1 28 28 C H5 H 1 5.309 0.000 . . . . . . . 254 C H5 . 50339 1 252 . 1 . 1 28 28 C H6 H 1 7.547 0.002 . . . . . . . 254 C H6 . 50339 1 253 . 1 . 1 28 28 C C1' C 13 93.797 0.000 . . . . . . . 254 C C1' . 50339 1 254 . 1 . 1 28 28 C C5 C 13 97.417 0.000 . . . . . . . 254 C C5 . 50339 1 255 . 1 . 1 28 28 C C6 C 13 141.160 0.017 . . . . . . . 254 C C6 . 50339 1 256 . 1 . 1 29 29 C H1' H 1 5.544 0.000 . . . . . . . 255 C H1' . 50339 1 257 . 1 . 1 29 29 C H5 H 1 5.377 0.021 . . . . . . . 255 C H5 . 50339 1 258 . 1 . 1 29 29 C H6 H 1 7.556 0.002 . . . . . . . 255 C H6 . 50339 1 259 . 1 . 1 29 29 C C1' C 13 93.792 0.000 . . . . . . . 255 C C1' . 50339 1 260 . 1 . 1 29 29 C C5 C 13 98.370 0.000 . . . . . . . 255 C C5 . 50339 1 261 . 1 . 1 29 29 C C6 C 13 140.488 0.019 . . . . . . . 255 C C6 . 50339 1 262 . 1 . 1 30 30 G H8 H 1 7.676 0.076 . . . . . . . 256 G H8 . 50339 1 263 . 1 . 1 30 30 G C8 C 13 136.943 0.348 . . . . . . . 256 G C8 . 50339 1 264 . 1 . 1 31 31 A H1' H 1 5.658 0.007 . . . . . . . 257 A H1' . 50339 1 265 . 1 . 1 31 31 A H2 H 1 7.845 0.006 . . . . . . . 257 A H2 . 50339 1 266 . 1 . 1 31 31 A H8 H 1 8.373 0.002 . . . . . . . 257 A H8 . 50339 1 267 . 1 . 1 31 31 A C1' C 13 92.608 0.000 . . . . . . . 257 A C1' . 50339 1 268 . 1 . 1 31 31 A C2 C 13 154.471 0.004 . . . . . . . 257 A C2 . 50339 1 269 . 1 . 1 31 31 A C4 C 13 145.438 0.000 . . . . . . . 257 A C4 . 50339 1 270 . 1 . 1 31 31 A C8 C 13 142.260 0.013 . . . . . . . 257 A C8 . 50339 1 271 . 1 . 1 32 32 A H1' H 1 5.460 0.004 . . . . . . . 258 A H1' . 50339 1 272 . 1 . 1 32 32 A H2 H 1 7.825 0.004 . . . . . . . 258 A H2 . 50339 1 273 . 1 . 1 32 32 A H8 H 1 7.935 0.004 . . . . . . . 258 A H8 . 50339 1 274 . 1 . 1 32 32 A C1' C 13 91.988 0.000 . . . . . . . 258 A C1' . 50339 1 275 . 1 . 1 32 32 A C2 C 13 154.484 0.017 . . . . . . . 258 A C2 . 50339 1 276 . 1 . 1 32 32 A C4 C 13 143.777 0.000 . . . . . . . 258 A C4 . 50339 1 277 . 1 . 1 32 32 A C8 C 13 140.493 0.036 . . . . . . . 258 A C8 . 50339 1 278 . 1 . 1 33 33 A H1' H 1 6.004 0.000 . . . . . . . 259 A H1' . 50339 1 279 . 1 . 1 33 33 A H2 H 1 8.033 0.002 . . . . . . . 259 A H2 . 50339 1 280 . 1 . 1 33 33 A H8 H 1 8.175 0.000 . . . . . . . 259 A H8 . 50339 1 281 . 1 . 1 33 33 A C1' C 13 92.164 0.000 . . . . . . . 259 A C1' . 50339 1 282 . 1 . 1 33 33 A C2 C 13 155.153 0.010 . . . . . . . 259 A C2 . 50339 1 283 . 1 . 1 33 33 A C8 C 13 141.433 0.018 . . . . . . . 259 A C8 . 50339 1 284 . 1 . 1 34 34 G H3' H 1 4.220 0.000 . . . . . . . 260 G H3' . 50339 1 285 . 1 . 1 34 34 G H8 H 1 7.796 0.003 . . . . . . . 260 G H8 . 50339 1 286 . 1 . 1 34 34 G C3' C 13 74.678 0.000 . . . . . . . 260 G C3' . 50339 1 287 . 1 . 1 34 34 G C8 C 13 137.409 0.014 . . . . . . . 260 G C8 . 50339 1 288 . 1 . 1 35 35 G H8 H 1 7.194 0.009 . . . . . . . 261 G H8 . 50339 1 289 . 1 . 1 35 35 G C8 C 13 136.534 0.040 . . . . . . . 261 G C8 . 50339 1 290 . 1 . 1 36 36 U H1' H 1 5.919 0.000 . . . . . . . 262 U H1' . 50339 1 291 . 1 . 1 36 36 U H2' H 1 4.426 0.000 . . . . . . . 262 U H2' . 50339 1 292 . 1 . 1 36 36 U H5 H 1 5.220 0.014 . . . . . . . 262 U H5 . 50339 1 293 . 1 . 1 36 36 U H6 H 1 7.555 0.002 . . . . . . . 262 U H6 . 50339 1 294 . 1 . 1 36 36 U C1' C 13 90.639 0.000 . . . . . . . 262 U C1' . 50339 1 295 . 1 . 1 36 36 U C5 C 13 103.665 0.000 . . . . . . . 262 U C5 . 50339 1 296 . 1 . 1 36 36 U C6 C 13 141.740 0.010 . . . . . . . 262 U C6 . 50339 1 297 . 1 . 1 37 37 A H1' H 1 6.123 0.119 . . . . . . . 263 A H1' . 50339 1 298 . 1 . 1 37 37 A H2 H 1 7.633 0.012 . . . . . . . 263 A H2 . 50339 1 299 . 1 . 1 37 37 A H8 H 1 8.234 0.077 . . . . . . . 263 A H8 . 50339 1 300 . 1 . 1 37 37 A C1' C 13 91.244 0.000 . . . . . . . 263 A C1' . 50339 1 301 . 1 . 1 37 37 A C2 C 13 154.899 0.004 . . . . . . . 263 A C2 . 50339 1 302 . 1 . 1 37 37 A C8 C 13 141.191 0.140 . . . . . . . 263 A C8 . 50339 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 50339 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Chemical shift list' _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 7 P_TROSY[15N] . . . 50339 2 8 1H-JR[15N] . . . 50339 2 9 HNN-COSY[15N] . . . 50339 2 10 HSQC[15N]-2J . . . 50339 2 11 NOESY-JR[15N]-Amino . . . 50339 2 12 NOESY[15N]-Imino . . . 50339 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 . . 50339 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 12.121 0.001 . . . . . . . 227 G H1 . 50339 2 2 . 1 . 1 1 1 G H8 H 1 7.762 0.001 . . . . . . . 227 G H8 . 50339 2 3 . 1 . 1 1 1 G C8 C 13 137.178 0.002 . . . . . . . 227 G C8 . 50339 2 4 . 1 . 1 1 1 G N1 N 15 147.219 0.001 . . . . . . . 227 G N1 . 50339 2 5 . 1 . 1 2 2 C H2' H 1 4.563 0.000 . . . . . . . 228 C H2' . 50339 2 6 . 1 . 1 2 2 C H5 H 1 5.607 0.001 . . . . . . . 228 C H5 . 50339 2 7 . 1 . 1 2 2 C H6 H 1 7.829 0.001 . . . . . . . 228 C H6 . 50339 2 8 . 1 . 1 2 2 C H41 H 1 8.467 0.001 . . . . . . . 228 C H41 . 50339 2 9 . 1 . 1 2 2 C H42 H 1 7.101 0.003 . . . . . . . 228 C H42 . 50339 2 10 . 1 . 1 2 2 C C6 C 13 141.458 0.010 . . . . . . . 228 C C6 . 50339 2 11 . 1 . 1 2 2 C N3 N 15 196.008 0.000 . . . . . . . 228 C N3 . 50339 2 12 . 1 . 1 2 2 C N4 N 15 98.366 0.032 . . . . . . . 228 C N4 . 50339 2 13 . 1 . 1 3 3 A H1' H 1 5.642 0.000 . . . . . . . 229 A H1' . 50339 2 14 . 1 . 1 3 3 A H2 H 1 7.508 0.002 . . . . . . . 229 A H2 . 50339 2 15 . 1 . 1 3 3 A H8 H 1 8.081 0.002 . . . . . . . 229 A H8 . 50339 2 16 . 1 . 1 3 3 A H61 H 1 7.957 0.000 . . . . . . . 229 A H61 . 50339 2 17 . 1 . 1 3 3 A H62 H 1 6.564 0.000 . . . . . . . 229 A H62 . 50339 2 18 . 1 . 1 3 3 A C2 C 13 153.200 0.000 . . . . . . . 229 A C2 . 50339 2 19 . 1 . 1 3 3 A C8 C 13 139.157 0.018 . . . . . . . 229 A C8 . 50339 2 20 . 1 . 1 3 3 A N1 N 15 221.557 0.000 . . . . . . . 229 A N1 . 50339 2 21 . 1 . 1 3 3 A N6 N 15 84.476 0.031 . . . . . . . 229 A N6 . 50339 2 22 . 1 . 1 4 4 C H5 H 1 5.258 0.001 . . . . . . . 230 C H5 . 50339 2 23 . 1 . 1 4 4 C H6 H 1 7.617 0.011 . . . . . . . 230 C H6 . 50339 2 24 . 1 . 1 4 4 C H41 H 1 8.309 0.002 . . . . . . . 230 C H41 . 50339 2 25 . 1 . 1 4 4 C H42 H 1 6.993 0.002 . . . . . . . 230 C H42 . 50339 2 26 . 1 . 1 4 4 C C6 C 13 140.437 0.000 . . . . . . . 230 C C6 . 50339 2 27 . 1 . 1 4 4 C N3 N 15 195.996 0.000 . . . . . . . 230 C N3 . 50339 2 28 . 1 . 1 4 4 C N4 N 15 98.203 0.041 . . . . . . . 230 C N4 . 50339 2 29 . 1 . 1 5 5 A H2 H 1 7.395 0.002 . . . . . . . 231 A H2 . 50339 2 30 . 1 . 1 5 5 A H8 H 1 7.933 0.000 . . . . . . . 231 A H8 . 50339 2 31 . 1 . 1 5 5 A H61 H 1 7.966 0.002 . . . . . . . 231 A H61 . 50339 2 32 . 1 . 1 5 5 A H62 H 1 6.533 0.008 . . . . . . . 231 A H62 . 50339 2 33 . 1 . 1 5 5 A C2 C 13 153.246 0.000 . . . . . . . 231 A C2 . 50339 2 34 . 1 . 1 5 5 A C8 C 13 139.434 0.000 . . . . . . . 231 A C8 . 50339 2 35 . 1 . 1 5 5 A N1 N 15 220.709 0.000 . . . . . . . 231 A N1 . 50339 2 36 . 1 . 1 5 5 A N6 N 15 83.785 0.030 . . . . . . . 231 A N6 . 50339 2 37 . 1 . 1 6 6 U H1' H 1 5.317 0.000 . . . . . . . 232 U H1' . 50339 2 38 . 1 . 1 6 6 U H3 H 1 11.979 0.003 . . . . . . . 232 U H3 . 50339 2 39 . 1 . 1 6 6 U H5 H 1 5.345 0.005 . . . . . . . 232 U H5 . 50339 2 40 . 1 . 1 6 6 U H6 H 1 7.636 0.002 . . . . . . . 232 U H6 . 50339 2 41 . 1 . 1 6 6 U C2 C 13 154.340 0.000 . . . . . . . 232 U C2 . 50339 2 42 . 1 . 1 6 6 U C4 C 13 166.035 0.000 . . . . . . . 232 U C4 . 50339 2 43 . 1 . 1 6 6 U C6 C 13 140.404 0.040 . . . . . . . 232 U C6 . 50339 2 44 . 1 . 1 6 6 U N3 N 15 158.366 0.046 . . . . . . . 232 U N3 . 50339 2 45 . 1 . 1 7 7 C H5 H 1 5.538 0.001 . . . . . . . 233 C H5 . 50339 2 46 . 1 . 1 7 7 C H6 H 1 7.877 0.001 . . . . . . . 233 C H6 . 50339 2 47 . 1 . 1 7 7 C H41 H 1 8.417 0.002 . . . . . . . 233 C H41 . 50339 2 48 . 1 . 1 7 7 C H42 H 1 6.846 0.002 . . . . . . . 233 C H42 . 50339 2 49 . 1 . 1 7 7 C C6 C 13 142.517 0.037 . . . . . . . 233 C C6 . 50339 2 50 . 1 . 1 7 7 C N3 N 15 195.618 0.000 . . . . . . . 233 C N3 . 50339 2 51 . 1 . 1 7 7 C N4 N 15 98.178 0.045 . . . . . . . 233 C N4 . 50339 2 52 . 1 . 1 8 8 U H3 H 1 11.974 0.003 . . . . . . . 234 U H3 . 50339 2 53 . 1 . 1 8 8 U H5 H 1 5.454 0.011 . . . . . . . 234 U H5 . 50339 2 54 . 1 . 1 8 8 U H6 H 1 7.658 0.002 . . . . . . . 234 U H6 . 50339 2 55 . 1 . 1 8 8 U C2 C 13 154.913 0.000 . . . . . . . 234 U C2 . 50339 2 56 . 1 . 1 8 8 U C4 C 13 167.791 0.000 . . . . . . . 234 U C4 . 50339 2 57 . 1 . 1 8 8 U C6 C 13 142.609 0.007 . . . . . . . 234 U C6 . 50339 2 58 . 1 . 1 8 8 U N3 N 15 157.715 0.077 . . . . . . . 234 U N3 . 50339 2 59 . 1 . 1 9 9 A H1' H 1 6.198 0.000 . . . . . . . 235 A H1' . 50339 2 60 . 1 . 1 9 9 A H2 H 1 8.228 0.000 . . . . . . . 235 A H2 . 50339 2 61 . 1 . 1 9 9 A H8 H 1 8.355 0.000 . . . . . . . 235 A H8 . 50339 2 62 . 1 . 1 9 9 A C2 C 13 155.234 0.000 . . . . . . . 235 A C2 . 50339 2 63 . 1 . 1 9 9 A C8 C 13 142.177 0.013 . . . . . . . 235 A C8 . 50339 2 64 . 1 . 1 10 10 G H1 H 1 12.775 0.007 . . . . . . . 236 G H1 . 50339 2 65 . 1 . 1 10 10 G H8 H 1 8.004 0.000 . . . . . . . 236 G H8 . 50339 2 66 . 1 . 1 10 10 G C2 C 13 156.020 0.000 . . . . . . . 236 G C2 . 50339 2 67 . 1 . 1 10 10 G C6 C 13 161.539 0.000 . . . . . . . 236 G C6 . 50339 2 68 . 1 . 1 10 10 G C8 C 13 138.350 0.000 . . . . . . . 236 G C8 . 50339 2 69 . 1 . 1 10 10 G N1 N 15 147.926 0.042 . . . . . . . 236 G N1 . 50339 2 70 . 1 . 1 11 11 G H1 H 1 13.258 0.013 . . . . . . . 237 G H1 . 50339 2 71 . 1 . 1 11 11 G H8 H 1 7.430 0.002 . . . . . . . 237 G H8 . 50339 2 72 . 1 . 1 11 11 G C2 C 13 156.692 0.000 . . . . . . . 237 G C2 . 50339 2 73 . 1 . 1 11 11 G C6 C 13 161.839 0.000 . . . . . . . 237 G C6 . 50339 2 74 . 1 . 1 11 11 G C8 C 13 137.117 0.013 . . . . . . . 237 G C8 . 50339 2 75 . 1 . 1 11 11 G N1 N 15 148.746 0.098 . . . . . . . 237 G N1 . 50339 2 76 . 1 . 1 12 12 U H6 H 1 7.484 0.000 . . . . . . . 238 U H6 . 50339 2 77 . 1 . 1 12 12 U C6 C 13 142.930 0.000 . . . . . . . 238 U C6 . 50339 2 78 . 1 . 1 13 13 U H2' H 1 4.297 0.000 . . . . . . . 239 U H2' . 50339 2 79 . 1 . 1 13 13 U H5 H 1 5.850 0.003 . . . . . . . 239 U H5 . 50339 2 80 . 1 . 1 13 13 U H6 H 1 7.936 0.002 . . . . . . . 239 U H6 . 50339 2 81 . 1 . 1 13 13 U C6 C 13 143.736 0.006 . . . . . . . 239 U C6 . 50339 2 82 . 1 . 1 14 14 U H5 H 1 6.063 0.004 . . . . . . . 240 U H5 . 50339 2 83 . 1 . 1 14 14 U H6 H 1 7.893 0.002 . . . . . . . 240 U H6 . 50339 2 84 . 1 . 1 14 14 U C6 C 13 144.468 0.007 . . . . . . . 240 U C6 . 50339 2 85 . 1 . 1 15 15 C H5 H 1 5.930 0.007 . . . . . . . 241 C H5 . 50339 2 86 . 1 . 1 15 15 C H6 H 1 7.487 0.003 . . . . . . . 241 C H6 . 50339 2 87 . 1 . 1 15 15 C H41 H 1 7.070 0.003 . . . . . . . 241 C H41 . 50339 2 88 . 1 . 1 15 15 C H42 H 1 6.738 0.002 . . . . . . . 241 C H42 . 50339 2 89 . 1 . 1 15 15 C C6 C 13 142.934 0.004 . . . . . . . 241 C C6 . 50339 2 90 . 1 . 1 15 15 C N4 N 15 95.127 0.027 . . . . . . . 241 C N4 . 50339 2 91 . 1 . 1 16 16 G H1 H 1 10.674 0.010 . . . . . . . 242 G H1 . 50339 2 92 . 1 . 1 16 16 G H1' H 1 5.926 0.000 . . . . . . . 242 G H1' . 50339 2 93 . 1 . 1 16 16 G H8 H 1 7.887 0.000 . . . . . . . 242 G H8 . 50339 2 94 . 1 . 1 16 16 G C8 C 13 142.275 0.001 . . . . . . . 242 G C8 . 50339 2 95 . 1 . 1 16 16 G N1 N 15 144.109 0.218 . . . . . . . 242 G N1 . 50339 2 96 . 1 . 1 17 17 U H3' H 1 4.505 0.000 . . . . . . . 243 U H3' . 50339 2 97 . 1 . 1 17 17 U H5 H 1 5.834 0.001 . . . . . . . 243 U H5 . 50339 2 98 . 1 . 1 17 17 U H6 H 1 7.769 0.001 . . . . . . . 243 U H6 . 50339 2 99 . 1 . 1 17 17 U C6 C 13 143.646 0.014 . . . . . . . 243 U C6 . 50339 2 100 . 1 . 1 18 18 C H5 H 1 5.656 0.007 . . . . . . . 244 C H5 . 50339 2 101 . 1 . 1 18 18 C H6 H 1 7.620 0.008 . . . . . . . 244 C H6 . 50339 2 102 . 1 . 1 18 18 C H41 H 1 8.713 0.006 . . . . . . . 244 C H41 . 50339 2 103 . 1 . 1 18 18 C H42 H 1 7.233 0.003 . . . . . . . 244 C H42 . 50339 2 104 . 1 . 1 18 18 C C6 C 13 141.445 0.028 . . . . . . . 244 C C6 . 50339 2 105 . 1 . 1 18 18 C N3 N 15 197.458 0.000 . . . . . . . 244 C N3 . 50339 2 106 . 1 . 1 18 18 C N4 N 15 98.070 0.013 . . . . . . . 244 C N4 . 50339 2 107 . 1 . 1 19 19 C H5 H 1 5.661 0.010 . . . . . . . 245 C H5 . 50339 2 108 . 1 . 1 19 19 C H6 H 1 7.753 0.003 . . . . . . . 245 C H6 . 50339 2 109 . 1 . 1 19 19 C H41 H 1 8.502 0.092 . . . . . . . 245 C H41 . 50339 2 110 . 1 . 1 19 19 C H42 H 1 6.965 0.006 . . . . . . . 245 C H42 . 50339 2 111 . 1 . 1 19 19 C C6 C 13 140.862 0.040 . . . . . . . 245 C C6 . 50339 2 112 . 1 . 1 19 19 C N3 N 15 193.599 0.000 . . . . . . . 245 C N3 . 50339 2 113 . 1 . 1 19 19 C N4 N 15 97.844 0.029 . . . . . . . 245 C N4 . 50339 2 114 . 1 . 1 20 20 G H1 H 1 10.540 0.004 . . . . . . . 246 G H1 . 50339 2 115 . 1 . 1 20 20 G H8 H 1 7.724 0.000 . . . . . . . 246 G H8 . 50339 2 116 . 1 . 1 20 20 G H22 H 1 6.108 0.000 . . . . . . . 246 G H22 . 50339 2 117 . 1 . 1 20 20 G C6 C 13 154.669 0.000 . . . . . . . 246 G C6 . 50339 2 118 . 1 . 1 20 20 G C8 C 13 136.462 0.003 . . . . . . . 246 G C8 . 50339 2 119 . 1 . 1 20 20 G N1 N 15 143.783 0.038 . . . . . . . 246 G N1 . 50339 2 120 . 1 . 1 20 20 G N2 N 15 74.999 0.043 . . . . . . . 246 G N2 . 50339 2 121 . 1 . 1 21 21 G H1 H 1 12.886 0.005 . . . . . . . 247 G H1 . 50339 2 122 . 1 . 1 21 21 G H8 H 1 7.278 0.002 . . . . . . . 247 G H8 . 50339 2 123 . 1 . 1 21 21 G C2 C 13 156.478 0.000 . . . . . . . 247 G C2 . 50339 2 124 . 1 . 1 21 21 G C6 C 13 162.534 0.000 . . . . . . . 247 G C6 . 50339 2 125 . 1 . 1 21 21 G C8 C 13 136.089 0.011 . . . . . . . 247 G C8 . 50339 2 126 . 1 . 1 21 21 G N1 N 15 148.110 0.035 . . . . . . . 247 G N1 . 50339 2 127 . 1 . 1 22 22 G H1 H 1 11.539 0.004 . . . . . . . 248 G H1 . 50339 2 128 . 1 . 1 22 22 G H8 H 1 7.123 0.001 . . . . . . . 248 G H8 . 50339 2 129 . 1 . 1 22 22 G H22 H 1 6.503 0.005 . . . . . . . 248 G H22 . 50339 2 130 . 1 . 1 22 22 G C2 C 13 155.501 0.000 . . . . . . . 248 G C2 . 50339 2 131 . 1 . 1 22 22 G C6 C 13 161.663 0.000 . . . . . . . 248 G C6 . 50339 2 132 . 1 . 1 22 22 G C8 C 13 136.640 0.015 . . . . . . . 248 G C8 . 50339 2 133 . 1 . 1 22 22 G N1 N 15 144.749 0.030 . . . . . . . 248 G N1 . 50339 2 134 . 1 . 1 22 22 G N2 N 15 74.189 0.023 . . . . . . . 248 G N2 . 50339 2 135 . 1 . 1 23 23 U H3 H 1 13.686 0.005 . . . . . . . 249 U H3 . 50339 2 136 . 1 . 1 23 23 U H5 H 1 5.300 0.001 . . . . . . . 249 U H5 . 50339 2 137 . 1 . 1 23 23 U H6 H 1 7.634 0.014 . . . . . . . 249 U H6 . 50339 2 138 . 1 . 1 23 23 U C2 C 13 152.647 0.000 . . . . . . . 249 U C2 . 50339 2 139 . 1 . 1 23 23 U C4 C 13 169.074 0.000 . . . . . . . 249 U C4 . 50339 2 140 . 1 . 1 23 23 U C6 C 13 140.473 0.017 . . . . . . . 249 U C6 . 50339 2 141 . 1 . 1 23 23 U N3 N 15 162.609 0.033 . . . . . . . 249 U N3 . 50339 2 142 . 1 . 1 24 24 G H1 H 1 12.557 0.004 . . . . . . . 250 G H1 . 50339 2 143 . 1 . 1 24 24 G H8 H 1 7.710 0.001 . . . . . . . 250 G H8 . 50339 2 144 . 1 . 1 24 24 G C2 C 13 156.315 0.000 . . . . . . . 250 G C2 . 50339 2 145 . 1 . 1 24 24 G C6 C 13 161.671 0.000 . . . . . . . 250 G C6 . 50339 2 146 . 1 . 1 24 24 G C8 C 13 136.280 0.042 . . . . . . . 250 G C8 . 50339 2 147 . 1 . 1 24 24 G N1 N 15 147.330 0.052 . . . . . . . 250 G N1 . 50339 2 148 . 1 . 1 25 25 U H3 H 1 13.939 0.005 . . . . . . . 251 U H3 . 50339 2 149 . 1 . 1 25 25 U H5 H 1 5.117 0.002 . . . . . . . 251 U H5 . 50339 2 150 . 1 . 1 25 25 U H6 H 1 7.739 0.011 . . . . . . . 251 U H6 . 50339 2 151 . 1 . 1 25 25 U C2 C 13 152.611 0.000 . . . . . . . 251 U C2 . 50339 2 152 . 1 . 1 25 25 U C4 C 13 169.063 0.000 . . . . . . . 251 U C4 . 50339 2 153 . 1 . 1 25 25 U C6 C 13 140.929 0.009 . . . . . . . 251 U C6 . 50339 2 154 . 1 . 1 25 25 U N3 N 15 162.225 0.043 . . . . . . . 251 U N3 . 50339 2 155 . 1 . 1 26 26 G H1 H 1 12.403 0.006 . . . . . . . 252 G H1 . 50339 2 156 . 1 . 1 26 26 G C2 C 13 156.596 0.000 . . . . . . . 252 G C2 . 50339 2 157 . 1 . 1 26 26 G C6 C 13 161.947 0.000 . . . . . . . 252 G C6 . 50339 2 158 . 1 . 1 26 26 G C8 C 13 137.144 0.000 . . . . . . . 252 G C8 . 50339 2 159 . 1 . 1 26 26 G N1 N 15 147.715 0.156 . . . . . . . 252 G N1 . 50339 2 160 . 1 . 1 27 27 A H2 H 1 7.572 0.000 . . . . . . . 253 A H2 . 50339 2 161 . 1 . 1 27 27 A H8 H 1 8.138 0.000 . . . . . . . 253 A H8 . 50339 2 162 . 1 . 1 27 27 A C2 C 13 153.514 0.000 . . . . . . . 253 A C2 . 50339 2 163 . 1 . 1 27 27 A C8 C 13 139.672 0.000 . . . . . . . 253 A C8 . 50339 2 164 . 1 . 1 28 28 C H5 H 1 5.278 0.005 . . . . . . . 254 C H5 . 50339 2 165 . 1 . 1 28 28 C H6 H 1 7.566 0.004 . . . . . . . 254 C H6 . 50339 2 166 . 1 . 1 28 28 C H41 H 1 8.404 0.004 . . . . . . . 254 C H41 . 50339 2 167 . 1 . 1 28 28 C H42 H 1 7.057 0.002 . . . . . . . 254 C H42 . 50339 2 168 . 1 . 1 28 28 C C6 C 13 141.043 0.037 . . . . . . . 254 C C6 . 50339 2 169 . 1 . 1 28 28 C N3 N 15 197.458 0.000 . . . . . . . 254 C N3 . 50339 2 170 . 1 . 1 28 28 C N4 N 15 98.730 0.033 . . . . . . . 254 C N4 . 50339 2 171 . 1 . 1 29 29 C H5 H 1 5.391 0.004 . . . . . . . 255 C H5 . 50339 2 172 . 1 . 1 29 29 C H6 H 1 7.579 0.001 . . . . . . . 255 C H6 . 50339 2 173 . 1 . 1 29 29 C H41 H 1 8.288 0.005 . . . . . . . 255 C H41 . 50339 2 174 . 1 . 1 29 29 C H42 H 1 6.665 0.003 . . . . . . . 255 C H42 . 50339 2 175 . 1 . 1 29 29 C C6 C 13 140.142 0.044 . . . . . . . 255 C C6 . 50339 2 176 . 1 . 1 29 29 C N3 N 15 194.312 0.000 . . . . . . . 255 C N3 . 50339 2 177 . 1 . 1 29 29 C N4 N 15 98.435 0.015 . . . . . . . 255 C N4 . 50339 2 178 . 1 . 1 30 30 G H1 H 1 10.595 0.035 . . . . . . . 256 G H1 . 50339 2 179 . 1 . 1 30 30 G H8 H 1 7.499 0.001 . . . . . . . 256 G H8 . 50339 2 180 . 1 . 1 30 30 G C2 C 13 156.168 0.000 . . . . . . . 256 G C2 . 50339 2 181 . 1 . 1 30 30 G C6 C 13 161.749 0.000 . . . . . . . 256 G C6 . 50339 2 182 . 1 . 1 30 30 G C8 C 13 135.835 0.056 . . . . . . . 256 G C8 . 50339 2 183 . 1 . 1 30 30 G N1 N 15 146.179 0.032 . . . . . . . 256 G N1 . 50339 2 184 . 1 . 1 31 31 A H1' H 1 5.682 0.000 . . . . . . . 257 A H1' . 50339 2 185 . 1 . 1 31 31 A H2 H 1 7.762 0.000 . . . . . . . 257 A H2 . 50339 2 186 . 1 . 1 31 31 A H8 H 1 8.413 0.003 . . . . . . . 257 A H8 . 50339 2 187 . 1 . 1 31 31 A C2 C 13 154.200 0.000 . . . . . . . 257 A C2 . 50339 2 188 . 1 . 1 31 31 A C8 C 13 142.334 0.031 . . . . . . . 257 A C8 . 50339 2 189 . 1 . 1 32 32 A H2 H 1 7.761 0.000 . . . . . . . 258 A H2 . 50339 2 190 . 1 . 1 32 32 A H8 H 1 7.935 0.000 . . . . . . . 258 A H8 . 50339 2 191 . 1 . 1 32 32 A C2 C 13 154.211 0.000 . . . . . . . 258 A C2 . 50339 2 192 . 1 . 1 32 32 A C8 C 13 140.228 0.000 . . . . . . . 258 A C8 . 50339 2 193 . 1 . 1 33 33 A H2 H 1 8.089 0.000 . . . . . . . 259 A H2 . 50339 2 194 . 1 . 1 33 33 A H8 H 1 8.112 0.000 . . . . . . . 259 A H8 . 50339 2 195 . 1 . 1 33 33 A C2 C 13 155.353 0.000 . . . . . . . 259 A C2 . 50339 2 196 . 1 . 1 33 33 A C8 C 13 141.142 0.000 . . . . . . . 259 A C8 . 50339 2 197 . 1 . 1 34 34 G H1 H 1 12.484 0.011 . . . . . . . 260 G H1 . 50339 2 198 . 1 . 1 34 34 G H8 H 1 7.827 0.002 . . . . . . . 260 G H8 . 50339 2 199 . 1 . 1 34 34 G C2 C 13 156.041 0.000 . . . . . . . 260 G C2 . 50339 2 200 . 1 . 1 34 34 G C6 C 13 161.585 0.000 . . . . . . . 260 G C6 . 50339 2 201 . 1 . 1 34 34 G C8 C 13 137.101 0.010 . . . . . . . 260 G C8 . 50339 2 202 . 1 . 1 34 34 G N1 N 15 147.211 0.053 . . . . . . . 260 G N1 . 50339 2 203 . 1 . 1 35 35 G H1 H 1 13.234 0.012 . . . . . . . 261 G H1 . 50339 2 204 . 1 . 1 35 35 G H8 H 1 7.131 0.001 . . . . . . . 261 G H8 . 50339 2 205 . 1 . 1 35 35 G C2 C 13 156.735 0.000 . . . . . . . 261 G C2 . 50339 2 206 . 1 . 1 35 35 G C6 C 13 161.748 0.000 . . . . . . . 261 G C6 . 50339 2 207 . 1 . 1 35 35 G C8 C 13 136.119 0.012 . . . . . . . 261 G C8 . 50339 2 208 . 1 . 1 35 35 G N1 N 15 148.290 0.068 . . . . . . . 261 G N1 . 50339 2 209 . 1 . 1 36 36 U H2' H 1 4.418 0.000 . . . . . . . 262 U H2' . 50339 2 210 . 1 . 1 36 36 U H3 H 1 13.544 0.000 . . . . . . . 262 U H3 . 50339 2 211 . 1 . 1 36 36 U H5 H 1 5.162 0.003 . . . . . . . 262 U H5 . 50339 2 212 . 1 . 1 36 36 U H6 H 1 7.554 0.002 . . . . . . . 262 U H6 . 50339 2 213 . 1 . 1 36 36 U C2 C 13 152.648 0.000 . . . . . . . 262 U C2 . 50339 2 214 . 1 . 1 36 36 U C6 C 13 141.408 0.027 . . . . . . . 262 U C6 . 50339 2 215 . 1 . 1 37 37 A H2 H 1 7.477 0.000 . . . . . . . 263 A H2 . 50339 2 216 . 1 . 1 37 37 A H8 H 1 8.372 0.000 . . . . . . . 263 A H8 . 50339 2 217 . 1 . 1 37 37 A C2 C 13 154.635 0.000 . . . . . . . 263 A C2 . 50339 2 218 . 1 . 1 37 37 A C8 C 13 141.075 0.000 . . . . . . . 263 A C8 . 50339 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_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50339 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Chemical shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 13 P_TROSY[15N] . . . 50339 3 14 1H-JR[15N] . . . 50339 3 15 HNN-COSY[15N] . . . 50339 3 16 HSQC[15N]-2J . . . 50339 3 17 NOESY-JR[15N]-Amino . . . 50339 3 18 NOESY[15N]-Imino . . . 50339 3 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 . . 50339 3 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 H8 H 1 7.763 0.000 . . . . . . . 227 G H8 . 50339 3 2 . 1 . 1 1 1 G C8 C 13 137.058 0.000 . . . . . . . 227 G C8 . 50339 3 3 . 1 . 1 2 2 C H41 H 1 8.519 0.000 . . . . . . . 228 C H41 . 50339 3 4 . 1 . 1 2 2 C H42 H 1 7.154 0.000 . . . . . . . 228 C H42 . 50339 3 5 . 1 . 1 2 2 C N3 N 15 196.635 0.000 . . . . . . . 228 C N3 . 50339 3 6 . 1 . 1 3 3 A H2 H 1 7.501 0.003 . . . . . . . 229 A H2 . 50339 3 7 . 1 . 1 3 3 A H8 H 1 8.083 0.000 . . . . . . . 229 A H8 . 50339 3 8 . 1 . 1 3 3 A H61 H 1 7.981 0.000 . . . . . . . 229 A H61 . 50339 3 9 . 1 . 1 3 3 A H62 H 1 6.612 0.000 . . . . . . . 229 A H62 . 50339 3 10 . 1 . 1 3 3 A C2 C 13 153.095 0.000 . . . . . . . 229 A C2 . 50339 3 11 . 1 . 1 3 3 A C8 C 13 139.023 0.000 . . . . . . . 229 A C8 . 50339 3 12 . 1 . 1 3 3 A N1 N 15 222.090 0.000 . . . . . . . 229 A N1 . 50339 3 13 . 1 . 1 4 4 C H6 H 1 7.640 0.000 . . . . . . . 230 C H6 . 50339 3 14 . 1 . 1 4 4 C H41 H 1 8.328 0.000 . . . . . . . 230 C H41 . 50339 3 15 . 1 . 1 4 4 C H42 H 1 7.041 0.000 . . . . . . . 230 C H42 . 50339 3 16 . 1 . 1 4 4 C C6 C 13 140.389 0.000 . . . . . . . 230 C C6 . 50339 3 17 . 1 . 1 4 4 C N3 N 15 196.563 0.000 . . . . . . . 230 C N3 . 50339 3 18 . 1 . 1 5 5 A H2 H 1 7.374 0.002 . . . . . . . 231 A H2 . 50339 3 19 . 1 . 1 5 5 A H8 H 1 7.939 0.000 . . . . . . . 231 A H8 . 50339 3 20 . 1 . 1 5 5 A H61 H 1 8.006 0.000 . . . . . . . 231 A H61 . 50339 3 21 . 1 . 1 5 5 A H62 H 1 6.571 0.008 . . . . . . . 231 A H62 . 50339 3 22 . 1 . 1 5 5 A C2 C 13 153.222 0.000 . . . . . . . 231 A C2 . 50339 3 23 . 1 . 1 5 5 A C8 C 13 139.386 0.000 . . . . . . . 231 A C8 . 50339 3 24 . 1 . 1 5 5 A N1 N 15 221.214 0.000 . . . . . . . 231 A N1 . 50339 3 25 . 1 . 1 6 6 U H3 H 1 12.032 0.002 . . . . . . . 232 U H3 . 50339 3 26 . 1 . 1 6 6 U H6 H 1 7.640 0.000 . . . . . . . 232 U H6 . 50339 3 27 . 1 . 1 6 6 U C2 C 13 154.270 0.000 . . . . . . . 232 U C2 . 50339 3 28 . 1 . 1 6 6 U C4 C 13 165.894 0.000 . . . . . . . 232 U C4 . 50339 3 29 . 1 . 1 6 6 U C6 C 13 140.389 0.000 . . . . . . . 232 U C6 . 50339 3 30 . 1 . 1 6 6 U N3 N 15 158.335 0.000 . . . . . . . 232 U N3 . 50339 3 31 . 1 . 1 7 7 C H6 H 1 7.891 0.000 . . . . . . . 233 C H6 . 50339 3 32 . 1 . 1 7 7 C H41 H 1 8.442 0.000 . . . . . . . 233 C H41 . 50339 3 33 . 1 . 1 7 7 C H42 H 1 6.883 0.000 . . . . . . . 233 C H42 . 50339 3 34 . 1 . 1 7 7 C C6 C 13 142.561 0.000 . . . . . . . 233 C C6 . 50339 3 35 . 1 . 1 7 7 C N3 N 15 196.208 0.000 . . . . . . . 233 C N3 . 50339 3 36 . 1 . 1 8 8 U H3 H 1 12.038 0.011 . . . . . . . 234 U H3 . 50339 3 37 . 1 . 1 8 8 U H6 H 1 7.655 0.000 . . . . . . . 234 U H6 . 50339 3 38 . 1 . 1 8 8 U C2 C 13 154.854 0.000 . . . . . . . 234 U C2 . 50339 3 39 . 1 . 1 8 8 U C4 C 13 167.642 0.000 . . . . . . . 234 U C4 . 50339 3 40 . 1 . 1 8 8 U C6 C 13 142.756 0.000 . . . . . . . 234 U C6 . 50339 3 41 . 1 . 1 8 8 U N3 N 15 157.608 0.000 . . . . . . . 234 U N3 . 50339 3 42 . 1 . 1 9 9 A H2 H 1 8.239 0.000 . . . . . . . 235 A H2 . 50339 3 43 . 1 . 1 9 9 A H8 H 1 8.363 0.000 . . . . . . . 235 A H8 . 50339 3 44 . 1 . 1 9 9 A C2 C 13 155.136 0.000 . . . . . . . 235 A C2 . 50339 3 45 . 1 . 1 9 9 A C8 C 13 142.179 0.000 . . . . . . . 235 A C8 . 50339 3 46 . 1 . 1 10 10 G H1 H 1 12.790 0.017 . . . . . . . 236 G H1 . 50339 3 47 . 1 . 1 10 10 G C2 C 13 155.951 0.000 . . . . . . . 236 G C2 . 50339 3 48 . 1 . 1 10 10 G C6 C 13 161.805 0.000 . . . . . . . 236 G C6 . 50339 3 49 . 1 . 1 10 10 G N1 N 15 147.881 0.016 . . . . . . . 236 G N1 . 50339 3 50 . 1 . 1 11 11 G H1 H 1 13.301 0.016 . . . . . . . 237 G H1 . 50339 3 51 . 1 . 1 11 11 G H8 H 1 7.445 0.000 . . . . . . . 237 G H8 . 50339 3 52 . 1 . 1 11 11 G C2 C 13 156.629 0.000 . . . . . . . 237 G C2 . 50339 3 53 . 1 . 1 11 11 G C6 C 13 161.461 0.000 . . . . . . . 237 G C6 . 50339 3 54 . 1 . 1 11 11 G C8 C 13 137.153 0.000 . . . . . . . 237 G C8 . 50339 3 55 . 1 . 1 11 11 G N1 N 15 148.753 0.000 . . . . . . . 237 G N1 . 50339 3 56 . 1 . 1 12 12 U H6 H 1 7.466 0.000 . . . . . . . 238 U H6 . 50339 3 57 . 1 . 1 12 12 U C6 C 13 142.807 0.000 . . . . . . . 238 U C6 . 50339 3 58 . 1 . 1 13 13 U H6 H 1 7.959 0.000 . . . . . . . 239 U H6 . 50339 3 59 . 1 . 1 13 13 U C6 C 13 143.829 0.000 . . . . . . . 239 U C6 . 50339 3 60 . 1 . 1 14 14 U H6 H 1 7.905 0.000 . . . . . . . 240 U H6 . 50339 3 61 . 1 . 1 14 14 U C6 C 13 144.503 0.000 . . . . . . . 240 U C6 . 50339 3 62 . 1 . 1 15 15 C H6 H 1 7.453 0.000 . . . . . . . 241 C H6 . 50339 3 63 . 1 . 1 15 15 C C6 C 13 142.991 0.000 . . . . . . . 241 C C6 . 50339 3 64 . 1 . 1 16 16 G H1 H 1 10.660 0.000 . . . . . . . 242 G H1 . 50339 3 65 . 1 . 1 16 16 G H8 H 1 7.890 0.000 . . . . . . . 242 G H8 . 50339 3 66 . 1 . 1 16 16 G C8 C 13 142.438 0.000 . . . . . . . 242 G C8 . 50339 3 67 . 1 . 1 16 16 G N1 N 15 144.082 0.000 . . . . . . . 242 G N1 . 50339 3 68 . 1 . 1 17 17 U H6 H 1 7.769 0.000 . . . . . . . 243 U H6 . 50339 3 69 . 1 . 1 17 17 U C6 C 13 143.810 0.000 . . . . . . . 243 U C6 . 50339 3 70 . 1 . 1 18 18 C H41 H 1 8.741 0.015 . . . . . . . 244 C H41 . 50339 3 71 . 1 . 1 18 18 C H42 H 1 7.300 0.002 . . . . . . . 244 C H42 . 50339 3 72 . 1 . 1 18 18 C N3 N 15 198.062 0.000 . . . . . . . 244 C N3 . 50339 3 73 . 1 . 1 19 19 C H6 H 1 7.756 0.000 . . . . . . . 245 C H6 . 50339 3 74 . 1 . 1 19 19 C H41 H 1 8.578 0.000 . . . . . . . 245 C H41 . 50339 3 75 . 1 . 1 19 19 C H42 H 1 6.981 0.000 . . . . . . . 245 C H42 . 50339 3 76 . 1 . 1 19 19 C C6 C 13 140.792 0.000 . . . . . . . 245 C C6 . 50339 3 77 . 1 . 1 19 19 C N3 N 15 194.053 0.000 . . . . . . . 245 C N3 . 50339 3 78 . 1 . 1 20 20 G H1 H 1 10.549 0.002 . . . . . . . 246 G H1 . 50339 3 79 . 1 . 1 20 20 G H8 H 1 7.737 0.000 . . . . . . . 246 G H8 . 50339 3 80 . 1 . 1 20 20 G C8 C 13 136.374 0.000 . . . . . . . 246 G C8 . 50339 3 81 . 1 . 1 20 20 G N1 N 15 143.650 0.000 . . . . . . . 246 G N1 . 50339 3 82 . 1 . 1 21 21 G H1 H 1 12.927 0.004 . . . . . . . 247 G H1 . 50339 3 83 . 1 . 1 21 21 G H8 H 1 7.284 0.000 . . . . . . . 247 G H8 . 50339 3 84 . 1 . 1 21 21 G C2 C 13 156.415 0.000 . . . . . . . 247 G C2 . 50339 3 85 . 1 . 1 21 21 G C6 C 13 162.309 0.000 . . . . . . . 247 G C6 . 50339 3 86 . 1 . 1 21 21 G C8 C 13 136.022 0.000 . . . . . . . 247 G C8 . 50339 3 87 . 1 . 1 21 21 G N1 N 15 148.075 0.021 . . . . . . . 247 G N1 . 50339 3 88 . 1 . 1 22 22 G H1 H 1 11.580 0.003 . . . . . . . 248 G H1 . 50339 3 89 . 1 . 1 22 22 G H8 H 1 7.129 0.000 . . . . . . . 248 G H8 . 50339 3 90 . 1 . 1 22 22 G H22 H 1 6.559 0.000 . . . . . . . 248 G H22 . 50339 3 91 . 1 . 1 22 22 G C2 C 13 155.497 0.000 . . . . . . . 248 G C2 . 50339 3 92 . 1 . 1 22 22 G C6 C 13 161.442 0.000 . . . . . . . 248 G C6 . 50339 3 93 . 1 . 1 22 22 G C8 C 13 136.611 0.000 . . . . . . . 248 G C8 . 50339 3 94 . 1 . 1 22 22 G N1 N 15 144.679 0.020 . . . . . . . 248 G N1 . 50339 3 95 . 1 . 1 23 23 U H3 H 1 13.723 0.005 . . . . . . . 249 U H3 . 50339 3 96 . 1 . 1 23 23 U H6 H 1 7.640 0.000 . . . . . . . 249 U H6 . 50339 3 97 . 1 . 1 23 23 U C2 C 13 152.570 0.000 . . . . . . . 249 U C2 . 50339 3 98 . 1 . 1 23 23 U C4 C 13 168.856 0.000 . . . . . . . 249 U C4 . 50339 3 99 . 1 . 1 23 23 U C6 C 13 140.389 0.000 . . . . . . . 249 U C6 . 50339 3 100 . 1 . 1 23 23 U N3 N 15 162.590 0.027 . . . . . . . 249 U N3 . 50339 3 101 . 1 . 1 24 24 G H1 H 1 12.563 0.004 . . . . . . . 250 G H1 . 50339 3 102 . 1 . 1 24 24 G H8 H 1 7.718 0.000 . . . . . . . 250 G H8 . 50339 3 103 . 1 . 1 24 24 G C2 C 13 156.298 0.000 . . . . . . . 250 G C2 . 50339 3 104 . 1 . 1 24 24 G C6 C 13 161.424 0.000 . . . . . . . 250 G C6 . 50339 3 105 . 1 . 1 24 24 G C8 C 13 136.206 0.000 . . . . . . . 250 G C8 . 50339 3 106 . 1 . 1 24 24 G N1 N 15 147.203 0.024 . . . . . . . 250 G N1 . 50339 3 107 . 1 . 1 25 25 U H3 H 1 13.978 0.005 . . . . . . . 251 U H3 . 50339 3 108 . 1 . 1 25 25 U H6 H 1 7.758 0.000 . . . . . . . 251 U H6 . 50339 3 109 . 1 . 1 25 25 U C2 C 13 152.541 0.000 . . . . . . . 251 U C2 . 50339 3 110 . 1 . 1 25 25 U C4 C 13 168.829 0.000 . . . . . . . 251 U C4 . 50339 3 111 . 1 . 1 25 25 U C6 C 13 140.939 0.000 . . . . . . . 251 U C6 . 50339 3 112 . 1 . 1 25 25 U N3 N 15 162.202 0.029 . . . . . . . 251 U N3 . 50339 3 113 . 1 . 1 26 26 G H1 H 1 12.428 0.004 . . . . . . . 252 G H1 . 50339 3 114 . 1 . 1 26 26 G C2 C 13 156.583 0.000 . . . . . . . 252 G C2 . 50339 3 115 . 1 . 1 26 26 G C6 C 13 161.765 0.000 . . . . . . . 252 G C6 . 50339 3 116 . 1 . 1 26 26 G N1 N 15 147.779 0.009 . . . . . . . 252 G N1 . 50339 3 117 . 1 . 1 27 27 A H2 H 1 7.545 0.000 . . . . . . . 253 A H2 . 50339 3 118 . 1 . 1 27 27 A H8 H 1 8.136 0.000 . . . . . . . 253 A H8 . 50339 3 119 . 1 . 1 27 27 A C2 C 13 153.423 0.000 . . . . . . . 253 A C2 . 50339 3 120 . 1 . 1 27 27 A C8 C 13 139.575 0.000 . . . . . . . 253 A C8 . 50339 3 121 . 1 . 1 28 28 C H6 H 1 7.605 0.000 . . . . . . . 254 C H6 . 50339 3 122 . 1 . 1 28 28 C H41 H 1 8.423 0.000 . . . . . . . 254 C H41 . 50339 3 123 . 1 . 1 28 28 C H42 H 1 7.109 0.000 . . . . . . . 254 C H42 . 50339 3 124 . 1 . 1 28 28 C C6 C 13 140.885 0.000 . . . . . . . 254 C C6 . 50339 3 125 . 1 . 1 28 28 C N3 N 15 198.062 0.000 . . . . . . . 254 C N3 . 50339 3 126 . 1 . 1 29 29 C H6 H 1 7.586 0.000 . . . . . . . 255 C H6 . 50339 3 127 . 1 . 1 29 29 C H41 H 1 8.332 0.000 . . . . . . . 255 C H41 . 50339 3 128 . 1 . 1 29 29 C H42 H 1 6.707 0.000 . . . . . . . 255 C H42 . 50339 3 129 . 1 . 1 29 29 C C6 C 13 139.975 0.000 . . . . . . . 255 C C6 . 50339 3 130 . 1 . 1 29 29 C N3 N 15 194.791 0.000 . . . . . . . 255 C N3 . 50339 3 131 . 1 . 1 30 30 G H1 H 1 10.660 0.011 . . . . . . . 256 G H1 . 50339 3 132 . 1 . 1 30 30 G C2 C 13 156.152 0.000 . . . . . . . 256 G C2 . 50339 3 133 . 1 . 1 30 30 G C6 C 13 161.685 0.000 . . . . . . . 256 G C6 . 50339 3 134 . 1 . 1 30 30 G N1 N 15 146.166 0.014 . . . . . . . 256 G N1 . 50339 3 135 . 1 . 1 31 31 A H2 H 1 7.728 0.000 . . . . . . . 257 A H2 . 50339 3 136 . 1 . 1 31 31 A H8 H 1 8.419 0.000 . . . . . . . 257 A H8 . 50339 3 137 . 1 . 1 31 31 A C2 C 13 153.808 0.000 . . . . . . . 257 A C2 . 50339 3 138 . 1 . 1 31 31 A C8 C 13 142.330 0.000 . . . . . . . 257 A C8 . 50339 3 139 . 1 . 1 32 32 A H2 H 1 7.721 0.000 . . . . . . . 258 A H2 . 50339 3 140 . 1 . 1 32 32 A H8 H 1 7.941 0.000 . . . . . . . 258 A H8 . 50339 3 141 . 1 . 1 32 32 A C2 C 13 154.203 0.000 . . . . . . . 258 A C2 . 50339 3 142 . 1 . 1 32 32 A C8 C 13 140.118 0.000 . . . . . . . 258 A C8 . 50339 3 143 . 1 . 1 33 33 A H2 H 1 8.126 0.000 . . . . . . . 259 A H2 . 50339 3 144 . 1 . 1 33 33 A H8 H 1 8.103 0.000 . . . . . . . 259 A H8 . 50339 3 145 . 1 . 1 33 33 A C2 C 13 155.530 0.000 . . . . . . . 259 A C2 . 50339 3 146 . 1 . 1 33 33 A C8 C 13 140.993 0.000 . . . . . . . 259 A C8 . 50339 3 147 . 1 . 1 34 34 G H1 H 1 12.488 0.006 . . . . . . . 260 G H1 . 50339 3 148 . 1 . 1 34 34 G H8 H 1 7.836 0.000 . . . . . . . 260 G H8 . 50339 3 149 . 1 . 1 34 34 G C2 C 13 155.966 0.000 . . . . . . . 260 G C2 . 50339 3 150 . 1 . 1 34 34 G C6 C 13 161.512 0.000 . . . . . . . 260 G C6 . 50339 3 151 . 1 . 1 34 34 G C8 C 13 136.996 0.000 . . . . . . . 260 G C8 . 50339 3 152 . 1 . 1 34 34 G N1 N 15 147.101 0.034 . . . . . . . 260 G N1 . 50339 3 153 . 1 . 1 35 35 G H1 H 1 13.270 0.005 . . . . . . . 261 G H1 . 50339 3 154 . 1 . 1 35 35 G H8 H 1 7.117 0.000 . . . . . . . 261 G H8 . 50339 3 155 . 1 . 1 35 35 G C2 C 13 156.629 0.000 . . . . . . . 261 G C2 . 50339 3 156 . 1 . 1 35 35 G C6 C 13 161.501 0.000 . . . . . . . 261 G C6 . 50339 3 157 . 1 . 1 35 35 G C8 C 13 136.021 0.000 . . . . . . . 261 G C8 . 50339 3 158 . 1 . 1 35 35 G N1 N 15 148.226 0.025 . . . . . . . 261 G N1 . 50339 3 159 . 1 . 1 36 36 U H6 H 1 7.549 0.000 . . . . . . . 262 U H6 . 50339 3 160 . 1 . 1 36 36 U C6 C 13 141.329 0.000 . . . . . . . 262 U C6 . 50339 3 161 . 1 . 1 37 37 A H2 H 1 7.407 0.000 . . . . . . . 263 A H2 . 50339 3 162 . 1 . 1 37 37 A H8 H 1 8.380 0.000 . . . . . . . 263 A H8 . 50339 3 163 . 1 . 1 37 37 A C2 C 13 154.447 0.000 . . . . . . . 263 A C2 . 50339 3 164 . 1 . 1 37 37 A C8 C 13 141.011 0.000 . . . . . . . 263 A C8 . 50339 3 stop_ save_