################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16952 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 16952 1 3 '2D 1H-1H TOCSY' . . . 16952 1 4 '2D DQF-COSY' . . . 16952 1 5 '2D 1H-31P HETCOR' . . . 16952 1 6 '2D 1H-1H NOESY' . . . 16952 1 7 '2D 1H-15N HSQC' . . . 16952 1 8 '2D 1H-13C HSQC' . . . 16952 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 $SPARKY . . 16952 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.000 0.002 . 1 . . . . 1 G H1 . 16952 1 2 . 1 1 1 1 G H1' H 1 5.849 0.001 . . . . . . 1 G H1' . 16952 1 3 . 1 1 1 1 G H2' H 1 4.850 0.001 . . . . . . 1 G H2' . 16952 1 4 . 1 1 1 1 G H3' H 1 4.648 0.001 . . . . . . 1 G H3' . 16952 1 5 . 1 1 1 1 G H4' H 1 4.447 0.002 . . . . . . 1 G H4' . 16952 1 6 . 1 1 1 1 G H5' H 1 4.113 0.001 . . . . . . 1 G H5' . 16952 1 7 . 1 1 1 1 G H5'' H 1 3.973 0.001 . 2 . . . . 1 G H5'' . 16952 1 8 . 1 1 1 1 G H8 H 1 8.113 0.002 . 1 . . . . 1 G H8 . 16952 1 9 . 1 1 1 1 G H22 H 1 6.150 0.000 . 2 . . . . 1 G H22 . 16952 1 10 . 1 1 1 1 G C1' C 13 93.078 0.000 . . . . . . 1 G C1' . 16952 1 11 . 1 1 1 1 G C8 C 13 138.764 0.000 . 1 . . . . 1 G C8 . 16952 1 12 . 1 1 1 1 G N1 N 15 147.276 0.000 . 1 . . . . 1 G N1 . 16952 1 13 . 1 1 2 2 A H1' H 1 6.001 0.002 . . . . . . 2 A H1' . 16952 1 14 . 1 1 2 2 A H2 H 1 7.724 0.001 . 1 . . . . 2 A H2 . 16952 1 15 . 1 1 2 2 A H2' H 1 4.650 0.001 . . . . . . 2 A H2' . 16952 1 16 . 1 1 2 2 A H3' H 1 4.713 0.002 . . . . . . 2 A H3' . 16952 1 17 . 1 1 2 2 A H4' H 1 4.544 0.001 . . . . . . 2 A H4' . 16952 1 18 . 1 1 2 2 A H5' H 1 4.641 0.001 . . . . . . 2 A H5' . 16952 1 19 . 1 1 2 2 A H5'' H 1 4.216 0.000 . 2 . . . . 2 A H5'' . 16952 1 20 . 1 1 2 2 A H8 H 1 8.047 0.002 . 1 . . . . 2 A H8 . 16952 1 21 . 1 1 2 2 A C1' C 13 92.995 0.000 . . . . . . 2 A C1' . 16952 1 22 . 1 1 2 2 A C2 C 13 154.025 0.000 . 1 . . . . 2 A C2 . 16952 1 23 . 1 1 2 2 A C8 C 13 139.731 0.000 . 1 . . . . 2 A C8 . 16952 1 24 . 1 1 2 2 A P P 31 -3.981 0.000 . 1 . . . . 2 A P . 16952 1 25 . 1 1 3 3 C H1' H 1 5.336 0.002 . . . . . . 3 C H1' . 16952 1 26 . 1 1 3 3 C H2' H 1 4.163 0.002 . . . . . . 3 C H2' . 16952 1 27 . 1 1 3 3 C H3' H 1 4.353 0.002 . . . . . . 3 C H3' . 16952 1 28 . 1 1 3 3 C H4' H 1 4.416 0.003 . . . . . . 3 C H4' . 16952 1 29 . 1 1 3 3 C H5 H 1 5.249 0.001 . 1 . . . . 3 C H5 . 16952 1 30 . 1 1 3 3 C H5' H 1 4.518 0.002 . . . . . . 3 C H5' . 16952 1 31 . 1 1 3 3 C H5'' H 1 4.069 0.001 . 2 . . . . 3 C H5'' . 16952 1 32 . 1 1 3 3 C H6 H 1 7.499 0.003 . 1 . . . . 3 C H6 . 16952 1 33 . 1 1 3 3 C C1' C 13 93.974 0.000 . . . . . . 3 C C1' . 16952 1 34 . 1 1 3 3 C C5 C 13 97.222 0.000 . 1 . . . . 3 C C5 . 16952 1 35 . 1 1 3 3 C C6 C 13 140.675 0.000 . 1 . . . . 3 C C6 . 16952 1 36 . 1 1 3 3 C P P 31 -4.114 0.000 . 1 . . . . 3 C P . 16952 1 37 . 1 1 4 4 U H1' H 1 5.465 0.002 . . . . . . 4 U H1' . 16952 1 38 . 1 1 4 4 U H2' H 1 4.199 0.001 . . . . . . 4 U H2' . 16952 1 39 . 1 1 4 4 U H3 H 1 12.721 0.003 . 1 . . . . 4 U H3 . 16952 1 40 . 1 1 4 4 U H3' H 1 4.675 0.002 . . . . . . 4 U H3' . 16952 1 41 . 1 1 4 4 U H4' H 1 4.362 0.003 . . . . . . 4 U H4' . 16952 1 42 . 1 1 4 4 U H5 H 1 5.410 0.001 . 1 . . . . 4 U H5 . 16952 1 43 . 1 1 4 4 U H5' H 1 4.600 0.002 . . . . . . 4 U H5' . 16952 1 44 . 1 1 4 4 U H5'' H 1 4.102 0.002 . 2 . . . . 4 U H5'' . 16952 1 45 . 1 1 4 4 U H6 H 1 7.882 0.003 . 1 . . . . 4 U H6 . 16952 1 46 . 1 1 4 4 U C1' C 13 93.532 0.000 . . . . . . 4 U C1' . 16952 1 47 . 1 1 4 4 U C5 C 13 103.396 0.000 . 1 . . . . 4 U C5 . 16952 1 48 . 1 1 4 4 U C6 C 13 142.155 0.000 . 1 . . . . 4 U C6 . 16952 1 49 . 1 1 4 4 U N3 N 15 161.026 0.000 . 1 . . . . 4 U N3 . 16952 1 50 . 1 1 4 4 U P P 31 -4.491 0.000 . 1 . . . . 4 U P . 16952 1 51 . 1 1 5 5 A H1' H 1 6.127 0.002 . . . . . . 5 A H1' . 16952 1 52 . 1 1 5 5 A H2 H 1 7.315 0.002 . 1 . . . . 5 A H2 . 16952 1 53 . 1 1 5 5 A H2' H 1 4.805 0.001 . . . . . . 5 A H2' . 16952 1 54 . 1 1 5 5 A H3' H 1 4.516 0.001 . . . . . . 5 A H3' . 16952 1 55 . 1 1 5 5 A H4' H 1 4.795 0.000 . . . . . . 5 A H4' . 16952 1 56 . 1 1 5 5 A H5' H 1 4.529 0.001 . . . . . . 5 A H5' . 16952 1 57 . 1 1 5 5 A H5'' H 1 4.181 0.000 . 2 . . . . 5 A H5'' . 16952 1 58 . 1 1 5 5 A H8 H 1 8.273 0.002 . 1 . . . . 5 A H8 . 16952 1 59 . 1 1 5 5 A C1' C 13 90.965 0.000 . . . . . . 5 A C1' . 16952 1 60 . 1 1 5 5 A C2 C 13 153.153 0.000 . 1 . . . . 5 A C2 . 16952 1 61 . 1 1 5 5 A C8 C 13 140.436 0.000 . 1 . . . . 5 A C8 . 16952 1 62 . 1 1 5 5 A P P 31 -3.915 0.000 . 1 . . . . 5 A P . 16952 1 63 . 1 1 6 6 G H1 H 1 11.625 0.002 . 1 . . . . 6 G H1 . 16952 1 64 . 1 1 6 6 G H1' H 1 5.613 0.002 . . . . . . 6 G H1' . 16952 1 65 . 1 1 6 6 G H2' H 1 4.664 0.000 . . . . . . 6 G H2' . 16952 1 66 . 1 1 6 6 G H3' H 1 4.209 0.001 . . . . . . 6 G H3' . 16952 1 67 . 1 1 6 6 G H4' H 1 4.555 0.001 . . . . . . 6 G H4' . 16952 1 68 . 1 1 6 6 G H5' H 1 4.278 0.001 . . . . . . 6 G H5' . 16952 1 69 . 1 1 6 6 G H5'' H 1 4.142 0.001 . 2 . . . . 6 G H5'' . 16952 1 70 . 1 1 6 6 G H8 H 1 7.149 0.001 . 1 . . . . 6 G H8 . 16952 1 71 . 1 1 6 6 G H21 H 1 7.328 0.012 . 2 . . . . 6 G H21 . 16952 1 72 . 1 1 6 6 G H22 H 1 5.414 0.000 . 2 . . . . 6 G H22 . 16952 1 73 . 1 1 6 6 G C1' C 13 93.042 0.000 . . . . . . 6 G C1' . 16952 1 74 . 1 1 6 6 G C8 C 13 137.188 0.000 . 1 . . . . 6 G C8 . 16952 1 75 . 1 1 6 6 G N1 N 15 148.378 0.000 . 1 . . . . 6 G N1 . 16952 1 76 . 1 1 6 6 G P P 31 -3.474 0.000 . 1 . . . . 6 G P . 16952 1 77 . 1 1 7 7 A H1' H 1 5.905 0.001 . . . . . . 7 A H1' . 16952 1 78 . 1 1 7 7 A H2 H 1 6.678 0.001 . 1 . . . . 7 A H2 . 16952 1 79 . 1 1 7 7 A H2' H 1 4.627 0.001 . . . . . . 7 A H2' . 16952 1 80 . 1 1 7 7 A H3' H 1 4.647 0.001 . . . . . . 7 A H3' . 16952 1 81 . 1 1 7 7 A H4' H 1 4.486 0.001 . . . . . . 7 A H4' . 16952 1 82 . 1 1 7 7 A H5' H 1 4.522 0.000 . . . . . . 7 A H5' . 16952 1 83 . 1 1 7 7 A H5'' H 1 4.125 0.002 . 2 . . . . 7 A H5'' . 16952 1 84 . 1 1 7 7 A H8 H 1 7.459 0.001 . 1 . . . . 7 A H8 . 16952 1 85 . 1 1 7 7 A C1' C 13 93.508 0.000 . . . . . . 7 A C1' . 16952 1 86 . 1 1 7 7 A C2 C 13 152.819 0.000 . 1 . . . . 7 A C2 . 16952 1 87 . 1 1 7 7 A C8 C 13 139.361 0.000 . 1 . . . . 7 A C8 . 16952 1 88 . 1 1 7 7 A P P 31 -4.046 0.000 . 1 . . . . 7 A P . 16952 1 89 . 1 1 8 8 G H1 H 1 13.639 0.002 . 1 . . . . 8 G H1 . 16952 1 90 . 1 1 8 8 G H1' H 1 5.523 0.002 . . . . . . 8 G H1' . 16952 1 91 . 1 1 8 8 G H2' H 1 4.283 0.001 . . . . . . 8 G H2' . 16952 1 92 . 1 1 8 8 G H3' H 1 4.479 0.002 . . . . . . 8 G H3' . 16952 1 93 . 1 1 8 8 G H4' H 1 4.405 0.000 . . . . . . 8 G H4' . 16952 1 94 . 1 1 8 8 G H5' H 1 4.502 0.000 . . . . . . 8 G H5' . 16952 1 95 . 1 1 8 8 G H5'' H 1 4.035 0.000 . 2 . . . . 8 G H5'' . 16952 1 96 . 1 1 8 8 G H8 H 1 7.282 0.002 . 1 . . . . 8 G H8 . 16952 1 97 . 1 1 8 8 G H21 H 1 8.369 0.003 . 2 . . . . 8 G H21 . 16952 1 98 . 1 1 8 8 G H22 H 1 6.166 0.001 . 2 . . . . 8 G H22 . 16952 1 99 . 1 1 8 8 G C1' C 13 92.577 0.000 . . . . . . 8 G C1' . 16952 1 100 . 1 1 8 8 G C8 C 13 135.683 0.000 . 1 . . . . 8 G C8 . 16952 1 101 . 1 1 8 8 G N1 N 15 148.932 0.000 . 1 . . . . 8 G N1 . 16952 1 102 . 1 1 8 8 G P P 31 -4.127 0.000 . 1 . . . . 8 G P . 16952 1 103 . 1 1 9 9 U H1' H 1 5.446 0.001 . . . . . . 9 U H1' . 16952 1 104 . 1 1 9 9 U H2' H 1 4.372 0.001 . . . . . . 9 U H2' . 16952 1 105 . 1 1 9 9 U H3 H 1 14.377 0.002 . 1 . . . . 9 U H3 . 16952 1 106 . 1 1 9 9 U H3' H 1 4.414 0.002 . . . . . . 9 U H3' . 16952 1 107 . 1 1 9 9 U H5 H 1 5.001 0.002 . 1 . . . . 9 U H5 . 16952 1 108 . 1 1 9 9 U H5' H 1 4.498 0.002 . . . . . . 9 U H5' . 16952 1 109 . 1 1 9 9 U H5'' H 1 4.028 0.002 . 2 . . . . 9 U H5'' . 16952 1 110 . 1 1 9 9 U H6 H 1 7.649 0.002 . 1 . . . . 9 U H6 . 16952 1 111 . 1 1 9 9 U C5 C 13 102.631 0.000 . 1 . . . . 9 U C5 . 16952 1 112 . 1 1 9 9 U C6 C 13 141.140 0.000 . 1 . . . . 9 U C6 . 16952 1 113 . 1 1 9 9 U N3 N 15 163.308 0.000 . 1 . . . . 9 U N3 . 16952 1 114 . 1 1 9 9 U P P 31 -4.548 0.000 . 1 . . . . 9 U P . 16952 1 115 . 1 1 10 10 C H1' H 1 5.540 0.001 . . . . . . 10 C H1' . 16952 1 116 . 1 1 10 10 C H2' H 1 4.380 0.001 . . . . . . 10 C H2' . 16952 1 117 . 1 1 10 10 C H3' H 1 4.416 0.001 . . . . . . 10 C H3' . 16952 1 118 . 1 1 10 10 C H5 H 1 5.502 0.001 . 1 . . . . 10 C H5 . 16952 1 119 . 1 1 10 10 C H5' H 1 4.479 0.000 . . . . . . 10 C H5' . 16952 1 120 . 1 1 10 10 C H5'' H 1 4.070 0.001 . 2 . . . . 10 C H5'' . 16952 1 121 . 1 1 10 10 C H6 H 1 7.709 0.002 . 1 . . . . 10 C H6 . 16952 1 122 . 1 1 10 10 C H41 H 1 8.175 0.000 . 2 . . . . 10 C H41 . 16952 1 123 . 1 1 10 10 C H42 H 1 6.962 0.000 . 2 . . . . 10 C H42 . 16952 1 124 . 1 1 10 10 C C1' C 13 93.890 0.000 . . . . . . 10 C C1' . 16952 1 125 . 1 1 10 10 C C5 C 13 97.735 0.000 . 1 . . . . 10 C C5 . 16952 1 126 . 1 1 10 10 C C6 C 13 140.878 0.000 . 1 . . . . 10 C C6 . 16952 1 127 . 1 1 10 10 C P P 31 -3.821 0.000 . 1 . . . . 10 C P . 16952 1 128 . 1 1 11 11 A H1' H 1 5.924 0.005 . . . . . . 11 A H1' . 16952 1 129 . 1 1 11 11 A H2 H 1 7.324 0.000 . 1 . . . . 11 A H2 . 16952 1 130 . 1 1 11 11 A H2' H 1 4.019 0.002 . . . . . . 11 A H2' . 16952 1 131 . 1 1 11 11 A H3' H 1 4.282 0.000 . . . . . . 11 A H3' . 16952 1 132 . 1 1 11 11 A H4' H 1 4.221 0.003 . . . . . . 11 A H4' . 16952 1 133 . 1 1 11 11 A H5' H 1 4.440 0.005 . . . . . . 11 A H5' . 16952 1 134 . 1 1 11 11 A H5'' H 1 4.043 0.001 . 2 . . . . 11 A H5'' . 16952 1 135 . 1 1 11 11 A H8 H 1 8.031 0.002 . 1 . . . . 11 A H8 . 16952 1 136 . 1 1 11 11 A C1' C 13 91.705 0.000 . . . . . . 11 A C1' . 16952 1 137 . 1 1 11 11 A C2 C 13 154.348 0.000 . 1 . . . . 11 A C2 . 16952 1 138 . 1 1 11 11 A C8 C 13 140.161 0.000 . 1 . . . . 11 A C8 . 16952 1 139 . 1 1 11 11 A P P 31 -4.080 0.000 . 1 . . . . 11 A P . 16952 1 stop_ save_