################################### # 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 19441 _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 0.01 _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' 1 $sample_1 . 19441 1 3 '2D 1H-1H TOCSY' 1 $sample_1 . 19441 1 5 '2D 1H-31P HSQC' 1 $sample_1 . 19441 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 6.00 0.01 . 1 . . . A 1 DG H1' . 19441 1 2 . 1 1 1 1 DG H2' H 1 2.77 0.01 . 2 . . . A 1 DG H2' . 19441 1 3 . 1 1 1 1 DG H2'' H 1 2.77 0.01 . 2 . . . A 1 DG H2'' . 19441 1 4 . 1 1 1 1 DG H3' H 1 4.80 0.01 . 1 . . . A 1 DG H3' . 19441 1 5 . 1 1 1 1 DG H4' H 1 4.22 0.01 . 1 . . . A 1 DG H4' . 19441 1 6 . 1 1 1 1 DG H5' H 1 3.86 0.01 . 2 . . . A 1 DG H5' . 19441 1 7 . 1 1 1 1 DG H5'' H 1 3.80 0.01 . 2 . . . A 1 DG H5'' . 19441 1 8 . 1 1 1 1 DG H8 H 1 7.96 0.01 . 1 . . . A 1 DG H8 . 19441 1 9 . 1 1 2 2 DT H1' H 1 6.17 0.01 . 1 . . . A 2 DT H1' . 19441 1 10 . 1 1 2 2 DT H2' H 1 2.30 0.01 . 2 . . . A 2 DT H2' . 19441 1 11 . 1 1 2 2 DT H2'' H 1 2.59 0.01 . 2 . . . A 2 DT H2'' . 19441 1 12 . 1 1 2 2 DT H3' H 1 4.92 0.01 . 1 . . . A 2 DT H3' . 19441 1 13 . 1 1 2 2 DT H4' H 1 4.33 0.01 . 1 . . . A 2 DT H4' . 19441 1 14 . 1 1 2 2 DT H5' H 1 4.17 0.01 . 2 . . . A 2 DT H5' . 19441 1 15 . 1 1 2 2 DT H5'' H 1 4.17 0.01 . 2 . . . A 2 DT H5'' . 19441 1 16 . 1 1 2 2 DT H6 H 1 7.55 0.01 . 1 . . . A 2 DT H6 . 19441 1 17 . 1 1 2 2 DT P P 31 -1.43 0.01 . 1 . . . A 2 DT P . 19441 1 18 . 1 1 3 3 DC H1' H 1 5.81 0.01 . 1 . . . A 3 DC H1' . 19441 1 19 . 1 1 3 3 DC H2' H 1 1.90 0.01 . 2 . . . A 3 DC H2' . 19441 1 20 . 1 1 3 3 DC H2'' H 1 2.41 0.01 . 2 . . . A 3 DC H2'' . 19441 1 21 . 1 1 3 3 DC H3' H 1 4.84 0.01 . 1 . . . A 3 DC H3' . 19441 1 22 . 1 1 3 3 DC H4' H 1 4.14 0.01 . 1 . . . A 3 DC H4' . 19441 1 23 . 1 1 3 3 DC H5 H 1 5.61 0.01 . 1 . . . A 3 DC H5 . 19441 1 24 . 1 1 3 3 DC H5' H 1 4.19 0.01 . 2 . . . A 3 DC H5' . 19441 1 25 . 1 1 3 3 DC H6 H 1 7.44 0.01 . 1 . . . A 3 DC H6 . 19441 1 26 . 1 1 3 3 DC P P 31 -1.41 0.01 . 1 . . . A 3 DC P . 19441 1 27 . 1 1 4 4 DG H1' H 1 5.49 0.01 . 1 . . . A 4 DG H1' . 19441 1 28 . 1 1 4 4 DG H2' H 1 2.74 0.01 . 2 . . . A 4 DG H2' . 19441 1 29 . 1 1 4 4 DG H2'' H 1 2.72 0.01 . 2 . . . A 4 DG H2'' . 19441 1 30 . 1 1 4 4 DG H3' H 1 4.99 0.01 . 1 . . . A 4 DG H3' . 19441 1 31 . 1 1 4 4 DG H4' H 1 4.35 0.01 . 1 . . . A 4 DG H4' . 19441 1 32 . 1 1 4 4 DG H5' H 1 4.12 0.01 . 2 . . . A 4 DG H5' . 19441 1 33 . 1 1 4 4 DG H5'' H 1 4.06 0.01 . 2 . . . A 4 DG H5'' . 19441 1 34 . 1 1 4 4 DG H8 H 1 7.92 0.01 . 1 . . . A 4 DG H8 . 19441 1 35 . 1 1 4 4 DG P P 31 -1.30 0.01 . 1 . . . A 4 DG P . 19441 1 36 . 1 1 5 5 DG H1' H 1 6.07 0.01 . 1 . . . A 5 DG H1' . 19441 1 37 . 1 1 5 5 DG H2' H 1 2.64 0.01 . 2 . . . A 5 DG H2' . 19441 1 38 . 1 1 5 5 DG H2'' H 1 2.85 0.01 . 2 . . . A 5 DG H2'' . 19441 1 39 . 1 1 5 5 DG H3' H 1 5.03 0.01 . 1 . . . A 5 DG H3' . 19441 1 40 . 1 1 5 5 DG H4' H 1 4.46 0.01 . 1 . . . A 5 DG H4' . 19441 1 41 . 1 1 5 5 DG H5' H 1 4.20 0.01 . 2 . . . A 5 DG H5' . 19441 1 42 . 1 1 5 5 DG H5'' H 1 4.15 0.01 . 2 . . . A 5 DG H5'' . 19441 1 43 . 1 1 5 5 DG H8 H 1 7.86 0.01 . 1 . . . A 5 DG H8 . 19441 1 44 . 1 1 5 5 DG P P 31 -0.73 0.01 . 1 . . . A 5 DG P . 19441 1 45 . 1 1 6 6 DC H1' H 1 5.90 0.01 . 1 . . . A 6 DC H1' . 19441 1 46 . 1 1 6 6 DC H2' H 1 1.97 0.01 . 2 . . . A 6 DC H2' . 19441 1 47 . 1 1 6 6 DC H2'' H 1 2.46 0.01 . 2 . . . A 6 DC H2'' . 19441 1 48 . 1 1 6 6 DC H3' H 1 4.79 0.01 . 1 . . . A 6 DC H3' . 19441 1 49 . 1 1 6 6 DC H4' H 1 4.16 0.01 . 1 . . . A 6 DC H4' . 19441 1 50 . 1 1 6 6 DC H5 H 1 5.39 0.01 . 1 . . . A 6 DC H5 . 19441 1 51 . 1 1 6 6 DC H5' H 1 4.30 0.01 . 2 . . . A 6 DC H5' . 19441 1 52 . 1 1 6 6 DC H5'' H 1 4.15 0.01 . 2 . . . A 6 DC H5'' . 19441 1 53 . 1 1 6 6 DC H6 H 1 7.37 0.01 . 1 . . . A 6 DC H6 . 19441 1 54 . 1 1 6 6 DC P P 31 -1.29 0.01 . 1 . . . A 6 DC P . 19441 1 55 . 1 1 7 7 DT H1' H 1 5.88 0.01 . 1 . . . A 7 DT H1' . 19441 1 56 . 1 1 7 7 DT H2' H 1 1.99 0.01 . 2 . . . A 7 DT H2' . 19441 1 57 . 1 1 7 7 DT H2'' H 1 2.38 0.01 . 2 . . . A 7 DT H2'' . 19441 1 58 . 1 1 7 7 DT H3' H 1 4.86 0.01 . 1 . . . A 7 DT H3' . 19441 1 59 . 1 1 7 7 DT H4' H 1 4.14 0.01 . 1 . . . A 7 DT H4' . 19441 1 60 . 1 1 7 7 DT H5' H 1 4.11 0.01 . 2 . . . A 7 DT H5' . 19441 1 61 . 1 1 7 7 DT H5'' H 1 4.05 0.01 . 2 . . . A 7 DT H5'' . 19441 1 62 . 1 1 7 7 DT H6 H 1 7.33 0.01 . 1 . . . A 7 DT H6 . 19441 1 63 . 1 1 7 7 DT P P 31 -1.30 0.01 . 1 . . . A 7 DT P . 19441 1 64 . 1 1 8 8 DG H1' H 1 6.17 0.01 . 1 . . . A 8 DG H1' . 19441 1 65 . 1 1 8 8 DG H2' H 1 2.63 0.01 . 2 . . . A 8 DG H2' . 19441 1 66 . 1 1 8 8 DG H2'' H 1 2.39 0.01 . 2 . . . A 8 DG H2'' . 19441 1 67 . 1 1 8 8 DG H3' H 1 4.70 0.01 . 1 . . . A 8 DG H3' . 19441 1 68 . 1 1 8 8 DG H4' H 1 4.18 0.01 . 1 . . . A 8 DG H4' . 19441 1 69 . 1 1 8 8 DG H5' H 1 4.11 0.01 . 2 . . . A 8 DG H5' . 19441 1 70 . 1 1 8 8 DG H5'' H 1 4.09 0.01 . 2 . . . A 8 DG H5'' . 19441 1 71 . 1 1 8 8 DG H8 H 1 7.94 0.01 . 1 . . . A 8 DG H8 . 19441 1 72 . 1 1 8 8 DG P P 31 -1.04 0.01 . 1 . . . A 8 DG P . 19441 1 73 . 2 2 1 1 DC H1' H 1 5.62 0.01 . 1 . . . B 1 DC H1' . 19441 1 74 . 2 2 1 1 DC H2' H 1 1.94 0.01 . 2 . . . B 1 DC H2' . 19441 1 75 . 2 2 1 1 DC H2'' H 1 2.37 0.01 . 2 . . . B 1 DC H2'' . 19441 1 76 . 2 2 1 1 DC H3' H 1 4.69 0.01 . 1 . . . B 1 DC H3' . 19441 1 77 . 2 2 1 1 DC H4' H 1 4.04 0.01 . 1 . . . B 1 DC H4' . 19441 1 78 . 2 2 1 1 DC H5 H 1 5.94 0.01 . 1 . . . B 1 DC H5 . 19441 1 79 . 2 2 1 1 DC H5' H 1 3.73 0.01 . 2 . . . B 1 DC H5' . 19441 1 80 . 2 2 1 1 DC H5'' H 1 3.72 0.01 . 2 . . . B 1 DC H5'' . 19441 1 81 . 2 2 1 1 DC H6 H 1 7.67 0.01 . 1 . . . B 1 DC H6 . 19441 1 82 . 2 2 2 2 DA H1' H 1 6.05 0.01 . 1 . . . B 2 DA H1' . 19441 1 83 . 2 2 2 2 DA H2 H 1 7.83 0.01 . 1 . . . B 2 DA H2 . 19441 1 84 . 2 2 2 2 DA H2' H 1 2.76 0.01 . 2 . . . B 2 DA H2' . 19441 1 85 . 2 2 2 2 DA H2'' H 1 2.92 0.01 . 2 . . . B 2 DA H2'' . 19441 1 86 . 2 2 2 2 DA H3' H 1 5.04 0.01 . 1 . . . B 2 DA H3' . 19441 1 87 . 2 2 2 2 DA H4' H 1 4.40 0.01 . 1 . . . B 2 DA H4' . 19441 1 88 . 2 2 2 2 DA H5' H 1 4.13 0.01 . 2 . . . B 2 DA H5' . 19441 1 89 . 2 2 2 2 DA H5'' H 1 4.00 0.01 . 2 . . . B 2 DA H5'' . 19441 1 90 . 2 2 2 2 DA H8 H 1 8.27 0.01 . 1 . . . B 2 DA H8 . 19441 1 91 . 2 2 2 2 DA P P 31 -1.13 0.01 . 1 . . . B 2 DA P . 19441 1 92 . 2 2 3 3 DG H1' H 1 5.76 0.01 . 1 . . . B 3 DG H1' . 19441 1 93 . 2 2 3 3 DG H2' H 1 2.59 0.01 . 2 . . . B 3 DG H2' . 19441 1 94 . 2 2 3 3 DG H2'' H 1 2.60 0.01 . 2 . . . B 3 DG H2'' . 19441 1 95 . 2 2 3 3 DG H3' H 1 4.99 0.01 . 1 . . . B 3 DG H3' . 19441 1 96 . 2 2 3 3 DG H4' H 1 4.42 0.01 . 1 . . . B 3 DG H4' . 19441 1 97 . 2 2 3 3 DG H5' H 1 4.21 0.01 . 2 . . . B 3 DG H5' . 19441 1 98 . 2 2 3 3 DG H5'' H 1 4.21 0.01 . 2 . . . B 3 DG H5'' . 19441 1 99 . 2 2 3 3 DG H8 H 1 7.76 0.01 . 1 . . . B 3 DG H8 . 19441 1 100 . 2 2 3 3 DG P P 31 -1.25 0.01 . 1 . . . B 3 DG P . 19441 1 101 . 2 2 4 4 N4S H1' H 1 6.09 0.01 . 1 . . . B 4 N4S H1' . 19441 1 102 . 2 2 4 4 N4S H2' H 1 2.06 0.01 . 2 . . . B 4 N4S H2' . 19441 1 103 . 2 2 4 4 N4S H2'' H 1 2.52 0.01 . 2 . . . B 4 N4S H2'' . 19441 1 104 . 2 2 4 4 N4S H3' H 1 4.84 0.01 . 1 . . . B 4 N4S H3' . 19441 1 105 . 2 2 4 4 N4S H4' H 1 4.16 0.01 . 1 . . . B 4 N4S H4' . 19441 1 106 . 2 2 4 4 N4S H5 H 1 5.38 0.01 . 1 . . . B 4 N4S H5 . 19441 1 107 . 2 2 4 4 N4S H5' H 1 4.27 0.01 . 2 . . . B 4 N4S H5' . 19441 1 108 . 2 2 4 4 N4S H5'' H 1 4.06 0.01 . 2 . . . B 4 N4S H5'' . 19441 1 109 . 2 2 4 4 N4S H6 H 1 7.58 0.01 . 1 . . . B 4 N4S H6 . 19441 1 110 . 2 2 4 4 N4S HA1 H 1 2.67 0.01 . 2 . . . B 4 N4S HA1 . 19441 1 111 . 2 2 4 4 N4S HA2 H 1 1.99 0.01 . 2 . . . B 4 N4S HA2 . 19441 1 112 . 2 2 4 4 N4S HB1 H 1 1.72 0.01 . 2 . . . B 4 N4S HB1 . 19441 1 113 . 2 2 4 4 N4S HB2 H 1 1.62 0.01 . 2 . . . B 4 N4S HB2 . 19441 1 114 . 2 2 4 4 N4S HC1 H 1 3.10 0.01 . 2 . . . B 4 N4S HC1 . 19441 1 115 . 2 2 4 4 N4S HC2 H 1 2.91 0.01 . 2 . . . B 4 N4S HC2 . 19441 1 116 . 2 2 4 4 N4S HE1 H 1 1.85 0.01 . 2 . . . B 4 N4S HE1 . 19441 1 117 . 2 2 4 4 N4S P P 31 -1.04 0.01 . 1 . . . B 4 N4S P . 19441 1 118 . 2 2 5 5 DC H1' H 1 5.37 0.01 . 1 . . . B 5 DC H1' . 19441 1 119 . 2 2 5 5 DC H2' H 1 2.06 0.01 . 2 . . . B 5 DC H2' . 19441 1 120 . 2 2 5 5 DC H2'' H 1 2.35 0.01 . 2 . . . B 5 DC H2'' . 19441 1 121 . 2 2 5 5 DC H3' H 1 4.84 0.01 . 1 . . . B 5 DC H3' . 19441 1 122 . 2 2 5 5 DC H4' H 1 4.07 0.01 . 1 . . . B 5 DC H4' . 19441 1 123 . 2 2 5 5 DC H5 H 1 5.60 0.01 . 1 . . . B 5 DC H5 . 19441 1 124 . 2 2 5 5 DC H5' H 1 4.28 0.01 . 2 . . . B 5 DC H5' . 19441 1 125 . 2 2 5 5 DC H6 H 1 7.48 0.01 . 1 . . . B 5 DC H6 . 19441 1 126 . 2 2 5 5 DC P P 31 -1.29 0.01 . 1 . . . B 5 DC P . 19441 1 127 . 2 2 6 6 DG H1' H 1 5.69 0.01 . 1 . . . B 6 DG H1' . 19441 1 128 . 2 2 6 6 DG H2' H 1 2.74 0.01 . 2 . . . B 6 DG H2' . 19441 1 129 . 2 2 6 6 DG H2'' H 1 2.82 0.01 . 2 . . . B 6 DG H2'' . 19441 1 130 . 2 2 6 6 DG H3' H 1 5.03 0.01 . 1 . . . B 6 DG H3' . 19441 1 131 . 2 2 6 6 DG H4' H 1 4.39 0.01 . 1 . . . B 6 DG H4' . 19441 1 132 . 2 2 6 6 DG H5' H 1 4.12 0.01 . 2 . . . B 6 DG H5' . 19441 1 133 . 2 2 6 6 DG H5'' H 1 4.03 0.01 . 2 . . . B 6 DG H5'' . 19441 1 134 . 2 2 6 6 DG H8 H 1 7.92 0.01 . 1 . . . B 6 DG H8 . 19441 1 135 . 2 2 6 6 DG P P 31 -0.69 0.01 . 1 . . . B 6 DG P . 19441 1 136 . 2 2 7 7 DA H1' H 1 6.26 0.01 . 1 . . . B 7 DA H1' . 19441 1 137 . 2 2 7 7 DA H2 H 1 7.95 0.01 . 1 . . . B 7 DA H2 . 19441 1 138 . 2 2 7 7 DA H2' H 1 2.62 0.01 . 2 . . . B 7 DA H2' . 19441 1 139 . 2 2 7 7 DA H2'' H 1 2.89 0.01 . 2 . . . B 7 DA H2'' . 19441 1 140 . 2 2 7 7 DA H3' H 1 5.00 0.01 . 1 . . . B 7 DA H3' . 19441 1 141 . 2 2 7 7 DA H4' H 1 4.44 0.01 . 1 . . . B 7 DA H4' . 19441 1 142 . 2 2 7 7 DA H5' H 1 4.24 0.01 . 2 . . . B 7 DA H5' . 19441 1 143 . 2 2 7 7 DA H5'' H 1 4.24 0.01 . 2 . . . B 7 DA H5'' . 19441 1 144 . 2 2 7 7 DA H8 H 1 8.14 0.01 . 1 . . . B 7 DA H8 . 19441 1 145 . 2 2 7 7 DA P P 31 -1.19 0.01 . 1 . . . B 7 DA P . 19441 1 146 . 2 2 8 8 DC H1' H 1 6.03 0.01 . 1 . . . B 8 DC H1' . 19441 1 147 . 2 2 8 8 DC H2' H 1 2.05 0.01 . 2 . . . B 8 DC H2' . 19441 1 148 . 2 2 8 8 DC H2'' H 1 2.11 0.01 . 2 . . . B 8 DC H2'' . 19441 1 149 . 2 2 8 8 DC H3' H 1 4.46 0.01 . 1 . . . B 8 DC H3' . 19441 1 150 . 2 2 8 8 DC H4' H 1 4.27 0.01 . 1 . . . B 8 DC H4' . 19441 1 151 . 2 2 8 8 DC H5 H 1 5.30 0.01 . 1 . . . B 8 DC H5 . 19441 1 152 . 2 2 8 8 DC H5' H 1 4.06 0.01 . 2 . . . B 8 DC H5' . 19441 1 153 . 2 2 8 8 DC H5'' H 1 3.99 0.01 . 2 . . . B 8 DC H5'' . 19441 1 154 . 2 2 8 8 DC H6 H 1 7.29 0.01 . 1 . . . B 8 DC H6 . 19441 1 155 . 2 2 8 8 DC P P 31 -1.13 0.01 . 1 . . . B 8 DC P . 19441 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19441 _Assigned_chem_shift_list.ID 2 _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 0.01 _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 6 '2D 1H-1H NOESY' 1 $sample_1 . 19441 2 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 2 2 DT H3 H 1 14.00 0.01 . 1 . . . A 2 DT H3 . 19441 2 2 . 1 1 2 2 DT H71 H 1 1.32 0.01 . 1 . . . A 2 DT H71 . 19441 2 3 . 1 1 2 2 DT H72 H 1 1.32 0.01 . 1 . . . A 2 DT H72 . 19441 2 4 . 1 1 2 2 DT H73 H 1 1.32 0.01 . 1 . . . A 2 DT H73 . 19441 2 5 . 1 1 3 3 DC H41 H 1 8.63 0.01 . 2 . . . A 3 DC H41 . 19441 2 6 . 1 1 3 3 DC H42 H 1 6.97 0.01 . 2 . . . A 3 DC H42 . 19441 2 7 . 1 1 4 4 DG H1 H 1 13.15 0.01 . 1 . . . A 4 DG H1 . 19441 2 8 . 1 1 5 5 DG H1 H 1 13.03 0.01 . 1 . . . A 5 DG H1 . 19441 2 9 . 1 1 6 6 DC H41 H 1 8.26 0.01 . 2 . . . A 6 DC H41 . 19441 2 10 . 1 1 6 6 DC H42 H 1 6.78 0.01 . 2 . . . A 6 DC H42 . 19441 2 11 . 1 1 7 7 DT H3 H 1 14.13 0.01 . 1 . . . A 7 DT H3 . 19441 2 12 . 1 1 7 7 DT H71 H 1 1.69 0.01 . 1 . . . A 7 DT H71 . 19441 2 13 . 1 1 7 7 DT H72 H 1 1.69 0.01 . 1 . . . A 7 DT H72 . 19441 2 14 . 1 1 7 7 DT H73 H 1 1.69 0.01 . 1 . . . A 7 DT H73 . 19441 2 15 . 2 2 1 1 DC H41 H 1 8.18 0.01 . 2 . . . B 1 DC H41 . 19441 2 16 . 2 2 1 1 DC H42 H 1 7.06 0.01 . 2 . . . B 1 DC H42 . 19441 2 17 . 2 2 3 3 DG H1 H 1 12.85 0.01 . 1 . . . B 3 DG H1 . 19441 2 18 . 2 2 4 4 N4S H41 H 1 8.47 0.01 . 1 . . . B 4 N4S H41 . 19441 2 19 . 2 2 5 5 DC H41 H 1 8.67 0.01 . 2 . . . B 5 DC H41 . 19441 2 20 . 2 2 5 5 DC H42 H 1 6.97 0.01 . 2 . . . B 5 DC H42 . 19441 2 21 . 2 2 6 6 DG H1 H 1 12.85 0.01 . 1 . . . B 6 DG H1 . 19441 2 22 . 2 2 8 8 DC H41 H 1 8.19 0.01 . 2 . . . B 8 DC H41 . 19441 2 23 . 2 2 8 8 DC H42 H 1 6.79 0.01 . 2 . . . B 8 DC H42 . 19441 2 stop_ save_