################################### # 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 15898 _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 $DSS _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.005 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.05 _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 DQF-COSY' . . . 15898 1 2 '2D 1H-13C HSQC' . . . 15898 1 3 '2D 1H-31P COSY' . . . 15898 1 4 '2D 1H-1H NOESY' . . . 15898 1 5 '2D 1H-1H NOESY' . . . 15898 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 DG H1 H 1 12.84 0.01 . 1 . . . . 1 G H1 . 15898 1 2 . 1 1 1 1 DG H1' H 1 6.006 0.005 . 1 . . . . 1 G H1' . 15898 1 3 . 1 1 1 1 DG H2' H 1 2.580 0.005 . 2 . . . . 1 G H2' . 15898 1 4 . 1 1 1 1 DG H2'' H 1 2.766 0.005 . 2 . . . . 1 G H2'' . 15898 1 5 . 1 1 1 1 DG H3' H 1 4.859 0.005 . 1 . . . . 1 G H3' . 15898 1 6 . 1 1 1 1 DG H4' H 1 4.252 0.005 . 1 . . . . 1 G H4' . 15898 1 7 . 1 1 1 1 DG H5' H 1 3.758 0.005 . 2 . . . . 1 G H5' . 15898 1 8 . 1 1 1 1 DG H5'' H 1 3.758 0.005 . 2 . . . . 1 G H5'' . 15898 1 9 . 1 1 1 1 DG H8 H 1 7.998 0.005 . 1 . . . . 1 G H8 . 15898 1 10 . 1 1 1 1 DG C1' C 13 85.14 0.05 . 1 . . . . 1 G C1' . 15898 1 11 . 1 1 1 1 DG C2' C 13 40.01 0.05 . 1 . . . . 1 G C2' . 15898 1 12 . 1 1 1 1 DG C3' C 13 79.39 0.05 . 1 . . . . 1 G C3' . 15898 1 13 . 1 1 1 1 DG C4' C 13 89.06 0.05 . 1 . . . . 1 G C4' . 15898 1 14 . 1 1 1 1 DG C5' C 13 64.21 0.05 . 1 . . . . 1 G C5' . 15898 1 15 . 1 1 2 2 DC H1' H 1 6.093 0.005 . 1 . . . . 2 C H1' . 15898 1 16 . 1 1 2 2 DC H2' H 1 1.585 0.005 . 2 . . . . 2 C H2' . 15898 1 17 . 1 1 2 2 DC H2'' H 1 2.242 0.005 . 2 . . . . 2 C H2'' . 15898 1 18 . 1 1 2 2 DC H3' H 1 4.747 0.005 . 1 . . . . 2 C H3' . 15898 1 19 . 1 1 2 2 DC H4' H 1 4.249 0.005 . 1 . . . . 2 C H4' . 15898 1 20 . 1 1 2 2 DC H5 H 1 5.198 0.005 . 1 . . . . 2 C H5 . 15898 1 21 . 1 1 2 2 DC H5' H 1 4.118 0.005 . 2 . . . . 2 C H5' . 15898 1 22 . 1 1 2 2 DC H5'' H 1 4.118 0.005 . 2 . . . . 2 C H5'' . 15898 1 23 . 1 1 2 2 DC H6 H 1 7.118 0.005 . 1 . . . . 2 C H6 . 15898 1 24 . 1 1 2 2 DC H41 H 1 8.400 0.005 . 2 . . . . 2 C H41 . 15898 1 25 . 1 1 2 2 DC H42 H 1 6.746 0.005 . 2 . . . . 2 C H42 . 15898 1 26 . 1 1 2 2 DC C1' C 13 86.11 0.05 . 1 . . . . 2 C C1' . 15898 1 27 . 1 1 2 2 DC C2' C 13 38.42 0.05 . 1 . . . . 2 C C2' . 15898 1 28 . 1 1 2 2 DC C3' C 13 79.39 0.05 . 1 . . . . 2 C C3' . 15898 1 29 . 1 1 2 2 DC C4' C 13 86.13 0.05 . 1 . . . . 2 C C4' . 15898 1 30 . 1 1 2 2 DC C5 C 13 97.96 0.05 . 1 . . . . 2 C C5 . 15898 1 31 . 1 1 2 2 DC C5' C 13 67.79 0.05 . 1 . . . . 2 C C5' . 15898 1 32 . 1 1 2 2 DC P P 31 -4.51 0.005 . 1 . . . . 2 C P . 15898 1 33 . 1 1 3 3 DG H1 H 1 10.8 0.01 . 1 . . . . 3 G H1 . 15898 1 34 . 1 1 3 3 DG H1' H 1 5.570 0.005 . 1 . . . . 3 G H1' . 15898 1 35 . 1 1 3 3 DG H2' H 1 2.733 0.005 . 2 . . . . 3 G H2' . 15898 1 36 . 1 1 3 3 DG H2'' H 1 2.629 0.005 . 2 . . . . 3 G H2'' . 15898 1 37 . 1 1 3 3 DG H3' H 1 5.030 0.005 . 1 . . . . 3 G H3' . 15898 1 38 . 1 1 3 3 DG H4' H 1 4.527 0.005 . 1 . . . . 3 G H4' . 15898 1 39 . 1 1 3 3 DG H5' H 1 4.174 0.005 . 2 . . . . 3 G H5' . 15898 1 40 . 1 1 3 3 DG H5'' H 1 4.174 0.005 . 2 . . . . 3 G H5'' . 15898 1 41 . 1 1 3 3 DG H8 H 1 8.057 0.005 . 1 . . . . 3 G H8 . 15898 1 42 . 1 1 3 3 DG C1' C 13 84.36 0.05 . 1 . . . . 3 G C1' . 15898 1 43 . 1 1 3 3 DG C2' C 13 39.85 0.05 . 1 . . . . 3 G C2' . 15898 1 44 . 1 1 3 3 DG C3' C 13 78.35 0.05 . 1 . . . . 3 G C3' . 15898 1 45 . 1 1 3 3 DG C4' C 13 87.36 0.05 . 1 . . . . 3 G C4' . 15898 1 46 . 1 1 3 3 DG C5' C 13 67.39 0.05 . 1 . . . . 3 G C5' . 15898 1 47 . 1 1 3 3 DG P P 31 -4.95 0.005 . 1 . . . . 3 G P . 15898 1 48 . 1 1 4 4 DA H1' H 1 5.920 0.005 . 1 . . . . 4 A H1' . 15898 1 49 . 1 1 4 4 DA H2' H 1 2.216 0.005 . 2 . . . . 4 A H2' . 15898 1 50 . 1 1 4 4 DA H2'' H 1 2.324 0.005 . 2 . . . . 4 A H2'' . 15898 1 51 . 1 1 4 4 DA H3' H 1 4.688 0.005 . 1 . . . . 4 A H3' . 15898 1 52 . 1 1 4 4 DA H4' H 1 3.496 0.005 . 1 . . . . 4 A H4' . 15898 1 53 . 1 1 4 4 DA H5' H 1 3.780 0.005 . 2 . . . . 4 A H5' . 15898 1 54 . 1 1 4 4 DA H5'' H 1 3.885 0.005 . 2 . . . . 4 A H5'' . 15898 1 55 . 1 1 4 4 DA H8 H 1 8.160 0.005 . 1 . . . . 4 A H8 . 15898 1 56 . 1 1 4 4 DA C1' C 13 85.70 0.05 . 1 . . . . 4 A C1' . 15898 1 57 . 1 1 4 4 DA C2' C 13 41.31 0.05 . 1 . . . . 4 A C2' . 15898 1 58 . 1 1 4 4 DA C3' C 13 78.46 0.05 . 1 . . . . 4 A C3' . 15898 1 59 . 1 1 4 4 DA C4' C 13 87.03 0.05 . 1 . . . . 4 A C4' . 15898 1 60 . 1 1 4 4 DA C5' C 13 67.49 0.05 . 1 . . . . 4 A C5' . 15898 1 61 . 1 1 4 4 DA P P 31 -3.81 0.005 . 1 . . . . 4 A P . 15898 1 62 . 1 1 5 5 DA H1' H 1 6.196 0.005 . 1 . . . . 5 A H1' . 15898 1 63 . 1 1 5 5 DA H2' H 1 2.563 0.005 . 2 . . . . 5 A H2' . 15898 1 64 . 1 1 5 5 DA H2'' H 1 2.653 0.005 . 2 . . . . 5 A H2'' . 15898 1 65 . 1 1 5 5 DA H3' H 1 4.842 0.005 . 1 . . . . 5 A H3' . 15898 1 66 . 1 1 5 5 DA H4' H 1 4.129 0.005 . 1 . . . . 5 A H4' . 15898 1 67 . 1 1 5 5 DA H5' H 1 3.665 0.005 . 2 . . . . 5 A H5' . 15898 1 68 . 1 1 5 5 DA H5'' H 1 3.886 0.005 . 2 . . . . 5 A H5'' . 15898 1 69 . 1 1 5 5 DA H8 H 1 8.109 0.005 . 1 . . . . 5 A H8 . 15898 1 70 . 1 1 5 5 DA C1' C 13 86.01 0.05 . 1 . . . . 5 A C1' . 15898 1 71 . 1 1 5 5 DA C2' C 13 41.00 0.05 . 1 . . . . 5 A C2' . 15898 1 72 . 1 1 5 5 DA C3' C 13 79.08 0.05 . 1 . . . . 5 A C3' . 15898 1 73 . 1 1 5 5 DA C4' C 13 87.13 0.05 . 1 . . . . 5 A C4' . 15898 1 74 . 1 1 5 5 DA C5' C 13 68.21 0.05 . 1 . . . . 5 A C5' . 15898 1 75 . 1 1 5 5 DA P P 31 -4.72 0.005 . 1 . . . . 5 A P . 15898 1 76 . 1 1 6 6 DA H1' H 1 6.168 0.005 . 1 . . . . 6 A H1' . 15898 1 77 . 1 1 6 6 DA H2' H 1 2.432 0.005 . 2 . . . . 6 A H2' . 15898 1 78 . 1 1 6 6 DA H2'' H 1 2.751 0.005 . 2 . . . . 6 A H2'' . 15898 1 79 . 1 1 6 6 DA H3' H 1 4.922 0.005 . 1 . . . . 6 A H3' . 15898 1 80 . 1 1 6 6 DA H4' H 1 4.416 0.005 . 1 . . . . 6 A H4' . 15898 1 81 . 1 1 6 6 DA H5' H 1 4.123 0.005 . 2 . . . . 6 A H5' . 15898 1 82 . 1 1 6 6 DA H5'' H 1 4.091 0.005 . 2 . . . . 6 A H5'' . 15898 1 83 . 1 1 6 6 DA C1' C 13 85.29 0.05 . 1 . . . . 6 A C1' . 15898 1 84 . 1 1 6 6 DA C2' C 13 39.35 0.05 . 1 . . . . 6 A C2' . 15898 1 85 . 1 1 6 6 DA C3' C 13 79.70 0.05 . 1 . . . . 6 A C3' . 15898 1 86 . 1 1 6 6 DA C4' C 13 87.56 0.05 . 1 . . . . 6 A C4' . 15898 1 87 . 1 1 6 6 DA C5' C 13 68.73 0.05 . 1 . . . . 6 A C5' . 15898 1 88 . 1 1 6 6 DA P P 31 -4.51 0.005 . 1 . . . . 6 A P . 15898 1 89 . 1 1 7 7 DG H1 H 1 12.93 0.01 . 1 . . . . 7 G H1 . 15898 1 90 . 1 1 7 7 DG H1' H 1 5.609 0.005 . 1 . . . . 7 G H1' . 15898 1 91 . 1 1 7 7 DG H2' H 1 2.614 0.005 . 2 . . . . 7 G H2' . 15898 1 92 . 1 1 7 7 DG H2'' H 1 2.614 0.005 . 2 . . . . 7 G H2'' . 15898 1 93 . 1 1 7 7 DG H3' H 1 4.976 0.005 . 1 . . . . 7 G H3' . 15898 1 94 . 1 1 7 7 DG H4' H 1 4.395 0.005 . 1 . . . . 7 G H4' . 15898 1 95 . 1 1 7 7 DG H5' H 1 4.265 0.005 . 2 . . . . 7 G H5' . 15898 1 96 . 1 1 7 7 DG H5'' H 1 4.196 0.005 . 2 . . . . 7 G H5'' . 15898 1 97 . 1 1 7 7 DG H8 H 1 8.034 0.005 . 1 . . . . 7 G H8 . 15898 1 98 . 1 1 7 7 DG C1' C 13 84.36 0.05 . 1 . . . . 7 G C1' . 15898 1 99 . 1 1 7 7 DG C2' C 13 40.57 0.05 . 1 . . . . 7 G C2' . 15898 1 100 . 1 1 7 7 DG C3' C 13 78.56 0.05 . 1 . . . . 7 G C3' . 15898 1 101 . 1 1 7 7 DG C4' C 13 86.95 0.05 . 1 . . . . 7 G C4' . 15898 1 102 . 1 1 7 7 DG C5' C 13 67.69 0.05 . 1 . . . . 7 G C5' . 15898 1 103 . 1 1 7 7 DG P P 31 -4.87 0.005 . 1 . . . . 7 G P . 15898 1 104 . 1 1 8 8 DC H1' H 1 6.275 0.005 . 1 . . . . 8 C H1' . 15898 1 105 . 1 1 8 8 DC H2' H 1 2.241 0.005 . 2 . . . . 8 C H2' . 15898 1 106 . 1 1 8 8 DC H2'' H 1 2.293 0.005 . 2 . . . . 8 C H2'' . 15898 1 107 . 1 1 8 8 DC H3' H 1 4.532 0.005 . 1 . . . . 8 C H3' . 15898 1 108 . 1 1 8 8 DC H4' H 1 4.117 0.005 . 1 . . . . 8 C H4' . 15898 1 109 . 1 1 8 8 DC H5 H 1 5.305 0.005 . 1 . . . . 8 C H5 . 15898 1 110 . 1 1 8 8 DC H5' H 1 4.249 0.005 . 2 . . . . 8 C H5' . 15898 1 111 . 1 1 8 8 DC H5'' H 1 4.087 0.005 . 2 . . . . 8 C H5'' . 15898 1 112 . 1 1 8 8 DC H6 H 1 7.436 0.005 . 1 . . . . 8 C H6 . 15898 1 113 . 1 1 8 8 DC H41 H 1 8.032 0.005 . 2 . . . . 8 C H41 . 15898 1 114 . 1 1 8 8 DC H42 H 1 6.331 0.005 . 2 . . . . 8 C H42 . 15898 1 115 . 1 1 8 8 DC C1' C 13 86.84 0.05 . 1 . . . . 8 C C1' . 15898 1 116 . 1 1 8 8 DC C2' C 13 41.62 0.05 . 1 . . . . 8 C C2' . 15898 1 117 . 1 1 8 8 DC C3' C 13 71.94 0.05 . 1 . . . . 8 C C3' . 15898 1 118 . 1 1 8 8 DC C4' C 13 86.95 0.05 . 1 . . . . 8 C C4' . 15898 1 119 . 1 1 8 8 DC C5 C 13 98.22 0.05 . 1 . . . . 8 C C5 . 15898 1 120 . 1 1 8 8 DC C5' C 13 67.28 0.05 . 1 . . . . 8 C C5' . 15898 1 121 . 1 1 8 8 DC P P 31 -4.18 0.005 . 1 . . . . 8 C P . 15898 1 stop_ save_