################################### # 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 16951 _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' . . . 16951 1 2 '2D 1H-13C HSQC' . . . 16951 1 3 '2D 1H-1H TOCSY' . . . 16951 1 4 '2D DQF-COSY' . . . 16951 1 5 '2D 1H-31P HETCOR' . . . 16951 1 6 '2D 1H-1H NOESY' . . . 16951 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 . . 16951 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 12.006 0.002 . 1 . . . . 1 G H1 . 16951 1 2 . 1 1 1 1 G H1' H 1 5.845 0.001 . . . . . . 1 G H1' . 16951 1 3 . 1 1 1 1 G H2' H 1 4.818 0.000 . . . . . . 1 G H2' . 16951 1 4 . 1 1 1 1 G H3' H 1 4.647 0.001 . . . . . . 1 G H3' . 16951 1 5 . 1 1 1 1 G H4' H 1 4.445 0.001 . . . . . . 1 G H4' . 16951 1 6 . 1 1 1 1 G H5' H 1 4.112 0.002 . . . . . . 1 G H5' . 16951 1 7 . 1 1 1 1 G H5'' H 1 3.974 0.001 . 2 . . . . 1 G H5'' . 16951 1 8 . 1 1 1 1 G H8 H 1 8.115 0.001 . 1 . . . . 1 G H8 . 16951 1 9 . 1 1 1 1 G H21 H 1 7.745 0.000 . 2 . . . . 1 G H21 . 16951 1 10 . 1 1 1 1 G H22 H 1 6.160 0.002 . 2 . . . . 1 G H22 . 16951 1 11 . 1 1 1 1 G C1' C 13 93.112 0.000 . . . . . . 1 G C1' . 16951 1 12 . 1 1 1 1 G C2' C 13 75.152 0.000 . . . . . . 1 G C2' . 16951 1 13 . 1 1 1 1 G C3' C 13 74.017 0.000 . . . . . . 1 G C3' . 16951 1 14 . 1 1 1 1 G C4' C 13 84.751 0.000 . . . . . . 1 G C4' . 16951 1 15 . 1 1 1 1 G C8 C 13 138.786 0.000 . 1 . . . . 1 G C8 . 16951 1 16 . 1 1 2 2 A H1' H 1 6.004 0.001 . . . . . . 2 A H1' . 16951 1 17 . 1 1 2 2 A H2 H 1 7.699 0.001 . 1 . . . . 2 A H2 . 16951 1 18 . 1 1 2 2 A H2' H 1 4.628 0.001 . . . . . . 2 A H2' . 16951 1 19 . 1 1 2 2 A H3' H 1 4.725 0.001 . . . . . . 2 A H3' . 16951 1 20 . 1 1 2 2 A H4' H 1 4.538 0.002 . . . . . . 2 A H4' . 16951 1 21 . 1 1 2 2 A H5' H 1 4.651 0.001 . . . . . . 2 A H5' . 16951 1 22 . 1 1 2 2 A H5'' H 1 4.212 0.001 . 2 . . . . 2 A H5'' . 16951 1 23 . 1 1 2 2 A H8 H 1 8.066 0.000 . 1 . . . . 2 A H8 . 16951 1 24 . 1 1 2 2 A H61 H 1 7.898 0.000 . 2 . . . . 2 A H61 . 16951 1 25 . 1 1 2 2 A H62 H 1 6.494 0.000 . 2 . . . . 2 A H62 . 16951 1 26 . 1 1 2 2 A HO2' H 1 6.918 0.000 . . . . . . 2 A HO2' . 16951 1 27 . 1 1 2 2 A C1' C 13 92.814 0.000 . . . . . . 2 A C1' . 16951 1 28 . 1 1 2 2 A C2 C 13 154.042 0.000 . 1 . . . . 2 A C2 . 16951 1 29 . 1 1 2 2 A C2' C 13 75.554 0.000 . . . . . . 2 A C2' . 16951 1 30 . 1 1 2 2 A C3' C 13 72.527 0.000 . . . . . . 2 A C3' . 16951 1 31 . 1 1 2 2 A C4' C 13 82.244 0.000 . . . . . . 2 A C4' . 16951 1 32 . 1 1 2 2 A C8 C 13 139.685 0.000 . 1 . . . . 2 A C8 . 16951 1 33 . 1 1 2 2 A P P 31 -4.012 0.000 . 1 . . . . 2 A P . 16951 1 34 . 1 1 3 3 C H1' H 1 5.306 0.001 . . . . . . 3 C H1' . 16951 1 35 . 1 1 3 3 C H2' H 1 4.215 0.000 . . . . . . 3 C H2' . 16951 1 36 . 1 1 3 3 C H3' H 1 4.395 0.004 . . . . . . 3 C H3' . 16951 1 37 . 1 1 3 3 C H4' H 1 4.371 0.002 . . . . . . 3 C H4' . 16951 1 38 . 1 1 3 3 C H5 H 1 5.243 0.001 . 1 . . . . 3 C H5 . 16951 1 39 . 1 1 3 3 C H5' H 1 4.492 0.002 . . . . . . 3 C H5' . 16951 1 40 . 1 1 3 3 C H5'' H 1 4.075 0.004 . 2 . . . . 3 C H5'' . 16951 1 41 . 1 1 3 3 C H6 H 1 7.388 0.001 . 1 . . . . 3 C H6 . 16951 1 42 . 1 1 3 3 C H41 H 1 8.150 0.000 . 2 . . . . 3 C H41 . 16951 1 43 . 1 1 3 3 C H42 H 1 6.892 0.001 . 2 . . . . 3 C H42 . 16951 1 44 . 1 1 3 3 C C2' C 13 75.511 0.000 . . . . . . 3 C C2' . 16951 1 45 . 1 1 3 3 C C3' C 13 72.292 0.000 . . . . . . 3 C C3' . 16951 1 46 . 1 1 3 3 C C4' C 13 81.821 0.000 . . . . . . 3 C C4' . 16951 1 47 . 1 1 3 3 C C5 C 13 97.700 0.000 . 1 . . . . 3 C C5 . 16951 1 48 . 1 1 3 3 C C6 C 13 139.843 0.000 . 1 . . . . 3 C C6 . 16951 1 49 . 1 1 3 3 C P P 31 -3.925 0.000 . 1 . . . . 3 C P . 16951 1 50 . 1 1 4 4 G H1 H 1 12.444 0.003 . 1 . . . . 4 G H1 . 16951 1 51 . 1 1 4 4 G H1' H 1 5.584 0.001 . . . . . . 4 G H1' . 16951 1 52 . 1 1 4 4 G H2' H 1 3.973 0.001 . . . . . . 4 G H2' . 16951 1 53 . 1 1 4 4 G H3' H 1 4.808 0.002 . . . . . . 4 G H3' . 16951 1 54 . 1 1 4 4 G H4' H 1 4.354 0.000 . . . . . . 4 G H4' . 16951 1 55 . 1 1 4 4 G H5' H 1 4.573 0.000 . . . . . . 4 G H5' . 16951 1 56 . 1 1 4 4 G H5'' H 1 4.099 0.000 . 2 . . . . 4 G H5'' . 16951 1 57 . 1 1 4 4 G H8 H 1 7.570 0.001 . 1 . . . . 4 G H8 . 16951 1 58 . 1 1 4 4 G H21 H 1 7.301 0.004 . 2 . . . . 4 G H21 . 16951 1 59 . 1 1 4 4 G H22 H 1 5.444 0.001 . 2 . . . . 4 G H22 . 16951 1 60 . 1 1 4 4 G C1' C 13 92.658 0.000 . . . . . . 4 G C1' . 16951 1 61 . 1 1 4 4 G C2' C 13 75.726 0.000 . . . . . . 4 G C2' . 16951 1 62 . 1 1 4 4 G C3' C 13 72.617 0.000 . . . . . . 4 G C3' . 16951 1 63 . 1 1 4 4 G C4' C 13 81.893 0.000 . . . . . . 4 G C4' . 16951 1 64 . 1 1 4 4 G C8 C 13 136.651 0.000 . 1 . . . . 4 G C8 . 16951 1 65 . 1 1 4 4 G P P 31 -4.021 0.000 . 1 . . . . 4 G P . 16951 1 66 . 1 1 5 5 A H1' H 1 6.119 0.001 . . . . . . 5 A H1' . 16951 1 67 . 1 1 5 5 A H2 H 1 7.763 0.001 . 1 . . . . 5 A H2 . 16951 1 68 . 1 1 5 5 A H2' H 1 4.812 0.000 . . . . . . 5 A H2' . 16951 1 69 . 1 1 5 5 A H3' H 1 4.813 0.001 . . . . . . 5 A H3' . 16951 1 70 . 1 1 5 5 A H4' H 1 4.489 0.002 . . . . . . 5 A H4' . 16951 1 71 . 1 1 5 5 A H5' H 1 4.572 0.000 . . . . . . 5 A H5' . 16951 1 72 . 1 1 5 5 A H5'' H 1 4.172 0.000 . 2 . . . . 5 A H5'' . 16951 1 73 . 1 1 5 5 A H8 H 1 8.226 0.001 . 1 . . . . 5 A H8 . 16951 1 74 . 1 1 5 5 A H61 H 1 7.668 0.000 . 2 . . . . 5 A H61 . 16951 1 75 . 1 1 5 5 A H62 H 1 7.668 0.000 . 2 . . . . 5 A H62 . 16951 1 76 . 1 1 5 5 A C1' C 13 91.071 0.000 . . . . . . 5 A C1' . 16951 1 77 . 1 1 5 5 A C2 C 13 153.981 0.000 . 1 . . . . 5 A C2 . 16951 1 78 . 1 1 5 5 A C2' C 13 76.229 0.000 . . . . . . 5 A C2' . 16951 1 79 . 1 1 5 5 A C8 C 13 140.094 0.000 . 1 . . . . 5 A C8 . 16951 1 80 . 1 1 5 5 A P P 31 -4.301 0.000 . 1 . . . . 5 A P . 16951 1 81 . 1 1 6 6 G H1 H 1 12.831 0.002 . 1 . . . . 6 G H1 . 16951 1 82 . 1 1 6 6 G H1' H 1 5.559 0.001 . . . . . . 6 G H1' . 16951 1 83 . 1 1 6 6 G H2' H 1 4.573 0.000 . . . . . . 6 G H2' . 16951 1 84 . 1 1 6 6 G H3' H 1 4.102 0.006 . . . . . . 6 G H3' . 16951 1 85 . 1 1 6 6 G H4' H 1 4.529 0.000 . . . . . . 6 G H4' . 16951 1 86 . 1 1 6 6 G H5' H 1 4.276 0.001 . . . . . . 6 G H5' . 16951 1 87 . 1 1 6 6 G H5'' H 1 4.116 0.000 . 2 . . . . 6 G H5'' . 16951 1 88 . 1 1 6 6 G H8 H 1 7.104 0.001 . 1 . . . . 6 G H8 . 16951 1 89 . 1 1 6 6 G H21 H 1 5.753 0.003 . 2 . . . . 6 G H21 . 16951 1 90 . 1 1 6 6 G H22 H 1 5.753 0.003 . 2 . . . . 6 G H22 . 16951 1 91 . 1 1 6 6 G C2' C 13 75.367 0.000 . . . . . . 6 G C2' . 16951 1 92 . 1 1 6 6 G P P 31 -3.530 0.001 . 1 . . . . 6 G P . 16951 1 93 . 1 1 7 7 C H1' H 1 5.563 0.001 . . . . . . 7 C H1' . 16951 1 94 . 1 1 7 7 C H2' H 1 4.463 0.000 . . . . . . 7 C H2' . 16951 1 95 . 1 1 7 7 C H3' H 1 4.507 0.002 . . . . . . 7 C H3' . 16951 1 96 . 1 1 7 7 C H4' H 1 4.425 0.000 . . . . . . 7 C H4' . 16951 1 97 . 1 1 7 7 C H5 H 1 5.170 0.001 . 1 . . . . 7 C H5 . 16951 1 98 . 1 1 7 7 C H6 H 1 7.451 0.001 . 1 . . . . 7 C H6 . 16951 1 99 . 1 1 7 7 C H41 H 1 8.397 0.000 . 2 . . . . 7 C H41 . 16951 1 100 . 1 1 7 7 C H42 H 1 6.828 0.002 . 2 . . . . 7 C H42 . 16951 1 101 . 1 1 7 7 C C2' C 13 75.090 0.000 . . . . . . 7 C C2' . 16951 1 102 . 1 1 7 7 C C3' C 13 71.892 0.000 . . . . . . 7 C C3' . 16951 1 103 . 1 1 7 7 C C4' C 13 81.903 0.000 . . . . . . 7 C C4' . 16951 1 104 . 1 1 7 7 C C5 C 13 98.039 0.000 . 1 . . . . 7 C C5 . 16951 1 105 . 1 1 7 7 C C6 C 13 140.142 0.000 . 1 . . . . 7 C C6 . 16951 1 106 . 1 1 7 7 C P P 31 -4.403 0.000 . 1 . . . . 7 C P . 16951 1 107 . 1 1 8 8 G H1 H 1 13.173 0.001 . 1 . . . . 8 G H1 . 16951 1 108 . 1 1 8 8 G H1' H 1 5.604 0.001 . . . . . . 8 G H1' . 16951 1 109 . 1 1 8 8 G H2' H 1 4.363 0.001 . . . . . . 8 G H2' . 16951 1 110 . 1 1 8 8 G H3' H 1 4.589 0.001 . . . . . . 8 G H3' . 16951 1 111 . 1 1 8 8 G H4' H 1 4.421 0.003 . . . . . . 8 G H4' . 16951 1 112 . 1 1 8 8 G H5' H 1 4.516 0.002 . . . . . . 8 G H5' . 16951 1 113 . 1 1 8 8 G H5'' H 1 4.067 0.004 . 2 . . . . 8 G H5'' . 16951 1 114 . 1 1 8 8 G H8 H 1 7.549 0.000 . 1 . . . . 8 G H8 . 16951 1 115 . 1 1 8 8 G H21 H 1 8.147 0.006 . 2 . . . . 8 G H21 . 16951 1 116 . 1 1 8 8 G H22 H 1 5.854 0.001 . 2 . . . . 8 G H22 . 16951 1 117 . 1 1 8 8 G C2' C 13 75.464 0.000 . . . . . . 8 G C2' . 16951 1 118 . 1 1 8 8 G C3' C 13 72.364 0.000 . . . . . . 8 G C3' . 16951 1 119 . 1 1 8 8 G C4' C 13 82.163 0.000 . . . . . . 8 G C4' . 16951 1 120 . 1 1 8 8 G C8 C 13 135.933 0.000 . 1 . . . . 8 G C8 . 16951 1 121 . 1 1 8 8 G P P 31 -3.965 0.000 . 1 . . . . 8 G P . 16951 1 122 . 1 1 9 9 U H1' H 1 5.452 0.001 . . . . . . 9 U H1' . 16951 1 123 . 1 1 9 9 U H2' H 1 4.395 0.000 . . . . . . 9 U H2' . 16951 1 124 . 1 1 9 9 U H3 H 1 14.348 0.002 . 1 . . . . 9 U H3 . 16951 1 125 . 1 1 9 9 U H3' H 1 4.440 0.002 . . . . . . 9 U H3' . 16951 1 126 . 1 1 9 9 U H4' H 1 4.380 0.000 . . . . . . 9 U H4' . 16951 1 127 . 1 1 9 9 U H5 H 1 5.046 0.001 . 1 . . . . 9 U H5 . 16951 1 128 . 1 1 9 9 U H5' H 1 4.536 0.001 . . . . . . 9 U H5' . 16951 1 129 . 1 1 9 9 U H5'' H 1 4.049 0.000 . 2 . . . . 9 U H5'' . 16951 1 130 . 1 1 9 9 U H6 H 1 7.726 0.001 . 1 . . . . 9 U H6 . 16951 1 131 . 1 1 9 9 U C1' C 13 93.542 0.000 . . . . . . 9 U C1' . 16951 1 132 . 1 1 9 9 U C2' C 13 75.383 0.000 . . . . . . 9 U C2' . 16951 1 133 . 1 1 9 9 U C3' C 13 72.227 0.000 . . . . . . 9 U C3' . 16951 1 134 . 1 1 9 9 U C4' C 13 81.602 0.000 . . . . . . 9 U C4' . 16951 1 135 . 1 1 9 9 U C5 C 13 102.613 0.000 . 1 . . . . 9 U C5 . 16951 1 136 . 1 1 9 9 U C6 C 13 141.404 0.000 . 1 . . . . 9 U C6 . 16951 1 137 . 1 1 9 9 U P P 31 -4.510 0.000 . 1 . . . . 9 U P . 16951 1 138 . 1 1 10 10 C H1' H 1 5.543 0.001 . . . . . . 10 C H1' . 16951 1 139 . 1 1 10 10 C H2' H 1 4.381 0.000 . . . . . . 10 C H2' . 16951 1 140 . 1 1 10 10 C H3' H 1 4.442 0.002 . . . . . . 10 C H3' . 16951 1 141 . 1 1 10 10 C H4' H 1 4.381 0.000 . . . . . . 10 C H4' . 16951 1 142 . 1 1 10 10 C H5 H 1 5.521 0.001 . 1 . . . . 10 C H5 . 16951 1 143 . 1 1 10 10 C H5' H 1 4.498 0.000 . . . . . . 10 C H5' . 16951 1 144 . 1 1 10 10 C H5'' H 1 4.075 0.000 . 2 . . . . 10 C H5'' . 16951 1 145 . 1 1 10 10 C H6 H 1 7.737 0.002 . 1 . . . . 10 C H6 . 16951 1 146 . 1 1 10 10 C H41 H 1 8.201 0.001 . 2 . . . . 10 C H41 . 16951 1 147 . 1 1 10 10 C H42 H 1 7.000 0.002 . 2 . . . . 10 C H42 . 16951 1 148 . 1 1 10 10 C C2' C 13 75.240 0.000 . . . . . . 10 C C2' . 16951 1 149 . 1 1 10 10 C C5 C 13 97.729 0.000 . 1 . . . . 10 C C5 . 16951 1 150 . 1 1 10 10 C C6 C 13 140.942 0.000 . 1 . . . . 10 C C6 . 16951 1 151 . 1 1 10 10 C P P 31 -4.074 0.000 . 1 . . . . 10 C P . 16951 1 152 . 1 1 11 11 A H1' H 1 5.924 0.001 . . . . . . 11 A H1' . 16951 1 153 . 1 1 11 11 A H2 H 1 7.324 0.001 . 1 . . . . 11 A H2 . 16951 1 154 . 1 1 11 11 A H2' H 1 4.022 0.001 . . . . . . 11 A H2' . 16951 1 155 . 1 1 11 11 A H3' H 1 4.284 0.002 . . . . . . 11 A H3' . 16951 1 156 . 1 1 11 11 A H4' H 1 4.223 0.002 . . . . . . 11 A H4' . 16951 1 157 . 1 1 11 11 A H5' H 1 4.445 0.000 . . . . . . 11 A H5' . 16951 1 158 . 1 1 11 11 A H5'' H 1 4.046 0.001 . 2 . . . . 11 A H5'' . 16951 1 159 . 1 1 11 11 A H8 H 1 8.037 0.000 . 1 . . . . 11 A H8 . 16951 1 160 . 1 1 11 11 A H61 H 1 6.526 0.003 . 2 . . . . 11 A H61 . 16951 1 161 . 1 1 11 11 A C1' C 13 91.720 0.000 . . . . . . 11 A C1' . 16951 1 162 . 1 1 11 11 A C2 C 13 154.336 0.000 . 1 . . . . 11 A C2 . 16951 1 163 . 1 1 11 11 A C2' C 13 77.965 0.000 . . . . . . 11 A C2' . 16951 1 164 . 1 1 11 11 A C3' C 13 70.301 0.000 . . . . . . 11 A C3' . 16951 1 165 . 1 1 11 11 A C4' C 13 83.921 0.000 . . . . . . 11 A C4' . 16951 1 166 . 1 1 11 11 A C8 C 13 140.130 0.000 . 1 . . . . 11 A C8 . 16951 1 167 . 1 1 11 11 A P P 31 -3.801 0.000 . 1 . . . . 11 A P . 16951 1 stop_ save_