################################### # 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 17517 _Assigned_chem_shift_list.ID 1 _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 $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 Natural Abundance HSQC' . . . 17517 1 2 '2D 1H-1H NOESY' . . . 17517 1 3 '2D 31P-1H' . . . 17517 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 5.72 0.03 . 1 . . . A 1 G H1' . 17517 1 2 . 1 1 1 1 G H8 H 1 8.00 0.03 . 1 . . . A 1 G H8 . 17517 1 3 . 1 1 1 1 G C1' C 13 91.76 0.03 . 1 . . . A 1 G C1' . 17517 1 4 . 1 1 1 1 G C8 C 13 138.40 0.03 . 1 . . . A 1 G C8 . 17517 1 5 . 1 1 2 2 G H1' H 1 5.87 0.03 . 1 . . . A 2 G H1' . 17517 1 6 . 1 1 2 2 G H3' H 1 4.49 0.03 . 1 . . . A 2 G H3' . 17517 1 7 . 1 1 2 2 G H5' H 1 4.13 0.03 . . . . . A 2 G H5' . 17517 1 8 . 1 1 2 2 G H8 H 1 7.49 0.03 . 1 . . . A 2 G H8 . 17517 1 9 . 1 1 2 2 G HO2' H 1 4.59 0.03 . 1 . . . A 2 G HO2' . 17517 1 10 . 1 1 2 2 G C1' C 13 93.02 0.03 . 1 . . . A 2 G C1' . 17517 1 11 . 1 1 2 2 G C8 C 13 136.34 0.03 . 1 . . . A 2 G C8 . 17517 1 12 . 1 1 2 2 G P P 31 -3.76 0.03 . 1 . . . A 2 G P . 17517 1 13 . 1 1 3 3 G H1' H 1 5.76 0.03 . 1 . . . A 3 G H1' . 17517 1 14 . 1 1 3 3 G H3' H 1 4.44 0.03 . 1 . . . A 3 G H3' . 17517 1 15 . 1 1 3 3 G H5' H 1 4.04 0.03 . . . . . A 3 G H5' . 17517 1 16 . 1 1 3 3 G H8 H 1 7.17 0.03 . 1 . . . A 3 G H8 . 17517 1 17 . 1 1 3 3 G HO2' H 1 4.61 0.03 . 1 . . . A 3 G HO2' . 17517 1 18 . 1 1 3 3 G C1' C 13 92.92 0.03 . 1 . . . A 3 G C1' . 17517 1 19 . 1 1 3 3 G C8 C 13 135.73 0.03 . 1 . . . A 3 G C8 . 17517 1 20 . 1 1 3 3 G P P 31 -3.57 0.03 . 1 . . . A 3 G P . 17517 1 21 . 1 1 4 4 G H1' H 1 5.73 0.03 . 1 . . . A 4 G H1' . 17517 1 22 . 1 1 4 4 G H3' H 1 4.44 0.03 . 1 . . . A 4 G H3' . 17517 1 23 . 1 1 4 4 G H5' H 1 4.01 0.03 . . . . . A 4 G H5' . 17517 1 24 . 1 1 4 4 G H8 H 1 7.06 0.03 . 1 . . . A 4 G H8 . 17517 1 25 . 1 1 4 4 G HO2' H 1 4.60 0.03 . 1 . . . A 4 G HO2' . 17517 1 26 . 1 1 4 4 G C1' C 13 92.92 0.03 . 1 . . . A 4 G C1' . 17517 1 27 . 1 1 4 4 G C8 C 13 135.98 0.03 . 1 . . . A 4 G C8 . 17517 1 28 . 1 1 4 4 G P P 31 -3.54 0.03 . 1 . . . A 4 G P . 17517 1 29 . 1 1 5 5 A H1' H 1 5.93 0.03 . 1 . . . A 5 A H1' . 17517 1 30 . 1 1 5 5 A H2 H 1 7.88 0.03 . 1 . . . A 5 A H2 . 17517 1 31 . 1 1 5 5 A H3' H 1 4.50 0.03 . 1 . . . A 5 A H3' . 17517 1 32 . 1 1 5 5 A H5' H 1 4.06 0.03 . . . . . A 5 A H5' . 17517 1 33 . 1 1 5 5 A H5'' H 1 4.02 0.03 . . . . . A 5 A H5'' . 17517 1 34 . 1 1 5 5 A H8 H 1 7.51 0.03 . 1 . . . A 5 A H8 . 17517 1 35 . 1 1 5 5 A HO2' H 1 4.59 0.03 . 1 . . . A 5 A HO2' . 17517 1 36 . 1 1 5 5 A C1' C 13 93.69 0.03 . 1 . . . A 5 A C1' . 17517 1 37 . 1 1 5 5 A C2 C 13 153.84 0.03 . 1 . . . A 5 A C2 . 17517 1 38 . 1 1 5 5 A C8 C 13 138.66 0.03 . 1 . . . A 5 A C8 . 17517 1 39 . 1 1 5 5 A P P 31 -3.87 0.03 . 1 . . . A 5 A P . 17517 1 40 . 1 1 6 6 C H1' H 1 5.33 0.03 . 1 . . . A 6 C H1' . 17517 1 41 . 1 1 6 6 C H3' H 1 4.30 0.03 . 1 . . . A 6 C H3' . 17517 1 42 . 1 1 6 6 C H5 H 1 5.25 0.03 . 1 . . . A 6 C H5 . 17517 1 43 . 1 1 6 6 C H5' H 1 4.15 0.03 . . . . . A 6 C H5' . 17517 1 44 . 1 1 6 6 C H5'' H 1 4.02 0.03 . . . . . A 6 C H5'' . 17517 1 45 . 1 1 6 6 C H6 H 1 7.45 0.03 . 1 . . . A 6 C H6 . 17517 1 46 . 1 1 6 6 C HO2' H 1 4.58 0.03 . 1 . . . A 6 C HO2' . 17517 1 47 . 1 1 6 6 C C1' C 13 93.80 0.03 . 1 . . . A 6 C C1' . 17517 1 48 . 1 1 6 6 C C6 C 13 140.26 0.03 . 1 . . . A 6 C C6 . 17517 1 49 . 1 1 6 6 C P P 31 -4.24 0.03 . 1 . . . A 6 C P . 17517 1 50 . 1 1 7 7 U H1' H 1 5.63 0.03 . 1 . . . A 7 U H1' . 17517 1 51 . 1 1 7 7 U H5 H 1 5.50 0.03 . 1 . . . A 7 U H5 . 17517 1 52 . 1 1 7 7 U H6 H 1 7.59 0.03 . 1 . . . A 7 U H6 . 17517 1 53 . 1 1 7 7 U HO2' H 1 4.22 0.03 . 1 . . . A 7 U HO2' . 17517 1 54 . 1 1 7 7 U C1' C 13 89.47 0.03 . 1 . . . A 7 U C1' . 17517 1 55 . 1 1 7 7 U C6 C 13 141.70 0.03 . 1 . . . A 7 U C6 . 17517 1 56 . 1 1 7 7 U P P 31 -3.95 0.03 . 1 . . . A 7 U P . 17517 1 57 . 1 1 8 8 G H1' H 1 5.59 0.03 . 1 . . . A 8 G H1' . 17517 1 58 . 1 1 8 8 G H5' H 1 4.08 0.03 . . . . . A 8 G H5' . 17517 1 59 . 1 1 8 8 G H5'' H 1 3.98 0.03 . . . . . A 8 G H5'' . 17517 1 60 . 1 1 8 8 G H8 H 1 7.88 0.03 . 1 . . . A 8 G H8 . 17517 1 61 . 1 1 8 8 G HO2' H 1 4.57 0.03 . 1 . . . A 8 G HO2' . 17517 1 62 . 1 1 8 8 G C1' C 13 89.47 0.03 . 1 . . . A 8 G C1' . 17517 1 63 . 1 1 8 8 G C8 C 13 139.89 0.03 . 1 . . . A 8 G C8 . 17517 1 64 . 1 1 8 8 G P P 31 -3.70 0.03 . 1 . . . A 8 G P . 17517 1 65 . 1 1 9 9 U H1' H 1 5.64 0.03 . 1 . . . A 9 U H1' . 17517 1 66 . 1 1 9 9 U H5 H 1 5.61 0.03 . 1 . . . A 9 U H5 . 17517 1 67 . 1 1 9 9 U H6 H 1 7.55 0.03 . 1 . . . A 9 U H6 . 17517 1 68 . 1 1 9 9 U HO2' H 1 4.14 0.03 . 1 . . . A 9 U HO2' . 17517 1 69 . 1 1 9 9 U C1' C 13 90.19 0.03 . 1 . . . A 9 U C1' . 17517 1 70 . 1 1 9 9 U C6 C 13 143.24 0.03 . 1 . . . A 9 U C6 . 17517 1 71 . 1 1 9 9 U P P 31 -3.67 0.03 . 1 . . . A 9 U P . 17517 1 72 . 1 1 10 10 A H1' H 1 5.78 0.03 . 1 . . . A 10 A H1' . 17517 1 73 . 1 1 10 10 A H2 H 1 7.77 0.03 . 1 . . . A 10 A H2 . 17517 1 74 . 1 1 10 10 A H3' H 1 4.30 0.03 . 1 . . . A 10 A H3' . 17517 1 75 . 1 1 10 10 A H5' H 1 4.17 0.03 . . . . . A 10 A H5' . 17517 1 76 . 1 1 10 10 A H5'' H 1 4.08 0.03 . . . . . A 10 A H5'' . 17517 1 77 . 1 1 10 10 A H8 H 1 8.05 0.03 . 1 . . . A 10 A H8 . 17517 1 78 . 1 1 10 10 A HO2' H 1 4.44 0.03 . 1 . . . A 10 A HO2' . 17517 1 79 . 1 1 10 10 A C1' C 13 91.02 0.03 . 1 . . . A 10 A C1' . 17517 1 80 . 1 1 10 10 A C2 C 13 154.20 0.03 . 1 . . . A 10 A C2 . 17517 1 81 . 1 1 10 10 A C8 C 13 140.41 0.03 . 1 . . . A 10 A C8 . 17517 1 82 . 1 1 10 10 A P P 31 -3.88 0.03 . 1 . . . A 10 A P . 17517 1 83 . 1 1 11 11 A H1' H 1 5.76 0.03 . 1 . . . A 11 A H1' . 17517 1 84 . 1 1 11 11 A H2 H 1 7.75 0.03 . 1 . . . A 11 A H2 . 17517 1 85 . 1 1 11 11 A H3' H 1 4.39 0.03 . 1 . . . A 11 A H3' . 17517 1 86 . 1 1 11 11 A H5'' H 1 3.99 0.03 . . . . . A 11 A H5'' . 17517 1 87 . 1 1 11 11 A H8 H 1 8.07 0.03 . 1 . . . A 11 A H8 . 17517 1 88 . 1 1 11 11 A HO2' H 1 4.51 0.03 . 1 . . . A 11 A HO2' . 17517 1 89 . 1 1 11 11 A C2 C 13 153.89 0.03 . 1 . . . A 11 A C2 . 17517 1 90 . 1 1 11 11 A C8 C 13 141.23 0.03 . 1 . . . A 11 A C8 . 17517 1 91 . 1 1 11 11 A P P 31 -3.46 0.03 . 1 . . . A 11 A P . 17517 1 92 . 1 1 12 12 A H1' H 1 5.53 0.03 . 1 . . . A 12 A H1' . 17517 1 93 . 1 1 12 12 A H8 H 1 7.88 0.03 . 1 . . . A 12 A H8 . 17517 1 94 . 1 1 12 12 A C1' C 13 93.13 0.03 . 1 . . . A 12 A C1' . 17517 1 95 . 1 1 12 12 A C2 C 13 154.61 0.03 . 1 . . . A 12 A C2 . 17517 1 96 . 1 1 12 12 A P P 31 -3.86 0.03 . 1 . . . A 12 A P . 17517 1 97 . 1 1 13 13 PSU C6 C 13 139.59 0.03 . 1 . . . A 13 PSU C6 . 17517 1 98 . 1 1 13 13 PSU H1' H 1 4.47 0.03 . 1 . . . A 13 PSU H1' . 17517 1 99 . 1 1 13 13 PSU H3' H 1 4.34 0.03 . 1 . . . A 13 PSU H3' . 17517 1 100 . 1 1 13 13 PSU H5' H 1 4.17 0.03 . . . . . A 13 PSU H5' . 17517 1 101 . 1 1 13 13 PSU H5'' H 1 3.93 0.03 . . . . . A 13 PSU H5'' . 17517 1 102 . 1 1 13 13 PSU H6 H 1 6.87 0.03 . 1 . . . A 13 PSU H6 . 17517 1 103 . 1 1 13 13 PSU HO2' H 1 4.41 0.03 . 1 . . . A 13 PSU HO2' . 17517 1 104 . 1 1 13 13 PSU P P 31 -3.69 0.03 . 1 . . . A 13 PSU P . 17517 1 105 . 1 1 14 14 C H1' H 1 5.51 0.03 . 1 . . . A 14 C H1' . 17517 1 106 . 1 1 14 14 C H5 H 1 5.52 0.03 . 1 . . . A 14 C H5 . 17517 1 107 . 1 1 14 14 C H6 H 1 7.91 0.03 . 1 . . . A 14 C H6 . 17517 1 108 . 1 1 14 14 C C1' C 13 94.16 0.03 . 1 . . . A 14 C C1' . 17517 1 109 . 1 1 14 14 C C6 C 13 141.75 0.03 . 1 . . . A 14 C C6 . 17517 1 110 . 1 1 14 14 C P P 31 -4.24 0.03 . 1 . . . A 14 C P . 17517 1 111 . 1 1 15 15 C H1' H 1 5.42 0.03 . 1 . . . A 15 C H1' . 17517 1 112 . 1 1 15 15 C H5 H 1 5.40 0.03 . 1 . . . A 15 C H5 . 17517 1 113 . 1 1 15 15 C H6 H 1 7.83 0.03 . 1 . . . A 15 C H6 . 17517 1 114 . 1 1 15 15 C HO2' H 1 4.34 0.03 . 1 . . . A 15 C HO2' . 17517 1 115 . 1 1 15 15 C C1' C 13 94.26 0.03 . 1 . . . A 15 C C1' . 17517 1 116 . 1 1 15 15 C C6 C 13 141.34 0.03 . 1 . . . A 15 C C6 . 17517 1 117 . 1 1 15 15 C P P 31 -4.40 0.03 . 1 . . . A 15 C P . 17517 1 118 . 1 1 16 16 C H1' H 1 5.44 0.03 . 1 . . . A 16 C H1' . 17517 1 119 . 1 1 16 16 C H5 H 1 5.41 0.03 . 1 . . . A 16 C H5 . 17517 1 120 . 1 1 16 16 C H6 H 1 7.80 0.03 . 1 . . . A 16 C H6 . 17517 1 121 . 1 1 16 16 C HO2' H 1 4.24 0.03 . 1 . . . A 16 C HO2' . 17517 1 122 . 1 1 16 16 C C1' C 13 94.57 0.03 . 1 . . . A 16 C C1' . 17517 1 123 . 1 1 16 16 C C6 C 13 141.34 0.03 . 1 . . . A 16 C C6 . 17517 1 124 . 1 1 16 16 C P P 31 -4.30 0.03 . 1 . . . A 16 C P . 17517 1 125 . 1 1 17 17 C H1' H 1 5.68 0.03 . 1 . . . A 17 C H1' . 17517 1 126 . 1 1 17 17 C H5 H 1 5.52 0.03 . 1 . . . A 17 C H5 . 17517 1 127 . 1 1 17 17 C H6 H 1 7.66 0.03 . 1 . . . A 17 C H6 . 17517 1 128 . 1 1 17 17 C HO2' H 1 3.98 0.03 . 1 . . . A 17 C HO2' . 17517 1 129 . 1 1 17 17 C C1' C 13 93.18 0.03 . 1 . . . A 17 C C1' . 17517 1 130 . 1 1 17 17 C C6 C 13 141.54 0.03 . 1 . . . A 17 C C6 . 17517 1 131 . 1 1 17 17 C P P 31 -4.15 0.03 . 1 . . . A 17 C P . 17517 1 stop_ save_