################################### # 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_15mer_chem_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 15mer_chem_shifts_1 _Assigned_chem_shift_list.Entry_ID 4372 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond-1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample1 . 4372 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 H8 H 1 7.42 . . . . . . . . . . . 4372 1 2 . 1 1 1 1 DG H1' H 1 6.08 . . . . . . . . . . . 4372 1 3 . 1 1 1 1 DG H2' H 1 2.96 . . . . . . . . . . . 4372 1 4 . 1 1 1 1 DG H2'' H 1 2.96 . . . . . . . . . . . 4372 1 5 . 1 1 1 1 DG H3' H 1 4.99 . . . . . . . . . . . 4372 1 6 . 1 1 1 1 DG H5' H 1 4.03 . . . . . . . . . . . 4372 1 7 . 1 1 1 1 DG H5'' H 1 4.12 . . . . . . . . . . . 4372 1 8 . 1 1 2 2 DG H8 H 1 8.2 . . . . . . . . . . . 4372 1 9 . 1 1 2 2 DG H1' H 1 6.03 . . . . . . . . . . . 4372 1 10 . 1 1 2 2 DG H2' H 1 3.04 . . . . . . . . . . . 4372 1 11 . 1 1 2 2 DG H2'' H 1 2.34 . . . . . . . . . . . 4372 1 12 . 1 1 2 2 DG H3' H 1 5.15 . . . . . . . . . . . 4372 1 13 . 1 1 2 2 DG H5' H 1 4.23 . . . . . . . . . . . 4372 1 14 . 1 1 2 2 DG H5'' H 1 4.23 . . . . . . . . . . . 4372 1 15 . 1 1 3 3 DT H6 H 1 7.9 . . . . . . . . . . . 4372 1 16 . 1 1 3 3 DT H1' H 1 6.19 . . . . . . . . . . . 4372 1 17 . 1 1 3 3 DT H2' H 1 2.22 . . . . . . . . . . . 4372 1 18 . 1 1 3 3 DT H2'' H 1 2.56 . . . . . . . . . . . 4372 1 19 . 1 1 3 3 DT H3' H 1 4.91 . . . . . . . . . . . 4372 1 20 . 1 1 3 3 DT H5' H 1 4.24 . . . . . . . . . . . 4372 1 21 . 1 1 3 3 DT H5'' H 1 4.32 . . . . . . . . . . . 4372 1 22 . 1 1 3 3 DT H71 H 1 1.98 . . . . . . . . . . . 4372 1 23 . 1 1 3 3 DT H72 H 1 1.98 . . . . . . . . . . . 4372 1 24 . 1 1 3 3 DT H73 H 1 1.98 . . . . . . . . . . . 4372 1 25 . 1 1 4 4 DT H6 H 1 7.18 . . . . . . . . . . . 4372 1 26 . 1 1 4 4 DT H1' H 1 6.07 . . . . . . . . . . . 4372 1 27 . 1 1 4 4 DT H2' H 1 2.06 . . . . . . . . . . . 4372 1 28 . 1 1 4 4 DT H2'' H 1 2.66 . . . . . . . . . . . 4372 1 29 . 1 1 4 4 DT H3' H 1 4.88 . . . . . . . . . . . 4372 1 30 . 1 1 4 4 DT H5' H 1 3.92 . . . . . . . . . . . 4372 1 31 . 1 1 4 4 DT H5'' H 1 0.98 . . . . . . . . . . . 4372 1 32 . 1 1 5 5 DG H8 H 1 7.43 . . . . . . . . . . . 4372 1 33 . 1 1 5 5 DG H1' H 1 6.04 . . . . . . . . . . . 4372 1 34 . 1 1 5 5 DG H2' H 1 3.38 . . . . . . . . . . . 4372 1 35 . 1 1 5 5 DG H2'' H 1 2.91 . . . . . . . . . . . 4372 1 36 . 1 1 5 5 DG H3' H 1 4.87 . . . . . . . . . . . 4372 1 37 . 1 1 5 5 DG H5' H 1 4.23 . . . . . . . . . . . 4372 1 38 . 1 1 5 5 DG H5'' H 1 4.28 . . . . . . . . . . . 4372 1 39 . 1 1 6 6 DG H8 H 1 7.7 . . . . . . . . . . . 4372 1 40 . 1 1 6 6 DG H1' H 1 5.95 . . . . . . . . . . . 4372 1 41 . 1 1 6 6 DG H2' H 1 2.79 . . . . . . . . . . . 4372 1 42 . 1 1 6 6 DG H2'' H 1 2.61 . . . . . . . . . . . 4372 1 43 . 1 1 6 6 DG H3' H 1 5.12 . . . . . . . . . . . 4372 1 44 . 1 1 6 6 DG H5' H 1 4.23 . . . . . . . . . . . 4372 1 45 . 1 1 6 6 DG H5'' H 1 4.23 . . . . . . . . . . . 4372 1 46 . 1 1 7 7 DT H6 H 1 7.93 . . . . . . . . . . . 4372 1 47 . 1 1 7 7 DT H1' H 1 6.49 . . . . . . . . . . . 4372 1 48 . 1 1 7 7 DT H2' H 1 2.51 . . . . . . . . . . . 4372 1 49 . 1 1 7 7 DT H2'' H 1 2.61 . . . . . . . . . . . 4372 1 50 . 1 1 7 7 DT H3' H 1 4.86 . . . . . . . . . . . 4372 1 51 . 1 1 7 7 DT H5' H 1 4.24 . . . . . . . . . . . 4372 1 52 . 1 1 7 7 DT H5'' H 1 4.28 . . . . . . . . . . . 4372 1 53 . 1 1 7 7 DT H71 H 1 1.98 . . . . . . . . . . . 4372 1 54 . 1 1 7 7 DT H72 H 1 1.98 . . . . . . . . . . . 4372 1 55 . 1 1 7 7 DT H73 H 1 1.98 . . . . . . . . . . . 4372 1 56 . 1 1 8 8 DG H8 H 1 7.47 . . . . . . . . . . . 4372 1 57 . 1 1 8 8 DG H1' H 1 5.77 . . . . . . . . . . . 4372 1 58 . 1 1 8 8 DG H2' H 1 1.98 . . . . . . . . . . . 4372 1 59 . 1 1 8 8 DG H2'' H 1 2.32 . . . . . . . . . . . 4372 1 60 . 1 1 8 8 DG H3' H 1 4.77 . . . . . . . . . . . 4372 1 61 . 1 1 8 8 DG H5' H 1 4.01 . . . . . . . . . . . 4372 1 62 . 1 1 8 8 DG H5'' H 1 4.10 . . . . . . . . . . . 4372 1 63 . 1 1 9 9 DT H6 H 1 7.26 . . . . . . . . . . . 4372 1 64 . 1 1 9 9 DT H1' H 1 5.82 . . . . . . . . . . . 4372 1 65 . 1 1 9 9 DT H2' H 1 1.96 . . . . . . . . . . . 4372 1 66 . 1 1 9 9 DT H2'' H 1 2.41 . . . . . . . . . . . 4372 1 67 . 1 1 9 9 DT H3' H 1 4.62 . . . . . . . . . . . 4372 1 68 . 1 1 9 9 DT H5' H 1 3.01 . . . . . . . . . . . 4372 1 69 . 1 1 9 9 DT H5'' H 1 3.55 . . . . . . . . . . . 4372 1 70 . 1 1 9 9 DT H71 H 1 1.79 . . . . . . . . . . . 4372 1 71 . 1 1 9 9 DT H72 H 1 1.79 . . . . . . . . . . . 4372 1 72 . 1 1 9 9 DT H73 H 1 1.79 . . . . . . . . . . . 4372 1 73 . 1 1 10 10 DG H8 H 1 7.45 . . . . . . . . . . . 4372 1 74 . 1 1 10 10 DG H1' H 1 6.06 . . . . . . . . . . . 4372 1 75 . 1 1 10 10 DG H2' H 1 3.72 . . . . . . . . . . . 4372 1 76 . 1 1 10 10 DG H2'' H 1 2.93 . . . . . . . . . . . 4372 1 77 . 1 1 10 10 DG H3' H 1 4.92 . . . . . . . . . . . 4372 1 78 . 1 1 10 10 DG H5' H 1 4.14 . . . . . . . . . . . 4372 1 79 . 1 1 10 10 DG H5'' H 1 4.14 . . . . . . . . . . . 4372 1 80 . 1 1 11 11 DG H8 H 1 8.23 . . . . . . . . . . . 4372 1 81 . 1 1 11 11 DG H1' H 1 6.02 . . . . . . . . . . . 4372 1 82 . 1 1 11 11 DG H2' H 1 2.98 . . . . . . . . . . . 4372 1 83 . 1 1 11 11 DG H2'' H 1 2.33 . . . . . . . . . . . 4372 1 84 . 1 1 11 11 DG H3' H 1 5.14 . . . . . . . . . . . 4372 1 85 . 1 1 11 11 DG H5' H 1 4.22 . . . . . . . . . . . 4372 1 86 . 1 1 11 11 DG H5'' H 1 4.22 . . . . . . . . . . . 4372 1 87 . 1 1 12 12 DT H6 H 1 7.9 . . . . . . . . . . . 4372 1 88 . 1 1 12 12 DT H1' H 1 6.19 . . . . . . . . . . . 4372 1 89 . 1 1 12 12 DT H2' H 1 2.2 . . . . . . . . . . . 4372 1 90 . 1 1 12 12 DT H2'' H 1 2.58 . . . . . . . . . . . 4372 1 91 . 1 1 12 12 DT H3' H 1 4.91 . . . . . . . . . . . 4372 1 92 . 1 1 12 12 DT H5' H 1 4.24 . . . . . . . . . . . 4372 1 93 . 1 1 12 12 DT H5'' H 1 4.32 . . . . . . . . . . . 4372 1 94 . 1 1 12 12 DT H71 H 1 1.98 . . . . . . . . . . . 4372 1 95 . 1 1 12 12 DT H72 H 1 1.98 . . . . . . . . . . . 4372 1 96 . 1 1 12 12 DT H73 H 1 1.98 . . . . . . . . . . . 4372 1 97 . 1 1 13 13 DT H6 H 1 7.25 . . . . . . . . . . . 4372 1 98 . 1 1 13 13 DT H1' H 1 6.11 . . . . . . . . . . . 4372 1 99 . 1 1 13 13 DT H2' H 1 2.08 . . . . . . . . . . . 4372 1 100 . 1 1 13 13 DT H2'' H 1 2.72 . . . . . . . . . . . 4372 1 101 . 1 1 13 13 DT H3' H 1 4.9 . . . . . . . . . . . 4372 1 102 . 1 1 13 13 DT H5' H 1 3.92 . . . . . . . . . . . 4372 1 103 . 1 1 13 13 DT H5'' H 1 3.92 . . . . . . . . . . . 4372 1 104 . 1 1 14 14 DG H8 H 1 7.48 . . . . . . . . . . . 4372 1 105 . 1 1 14 14 DG H1' H 1 6.08 . . . . . . . . . . . 4372 1 106 . 1 1 14 14 DG H2' H 1 3.51 . . . . . . . . . . . 4372 1 107 . 1 1 14 14 DG H2'' H 1 2.96 . . . . . . . . . . . 4372 1 108 . 1 1 14 14 DG H3' H 1 4.92 . . . . . . . . . . . 4372 1 109 . 1 1 14 14 DG H5' H 1 4.30 . . . . . . . . . . . 4372 1 110 . 1 1 14 14 DG H5'' H 1 4.37 . . . . . . . . . . . 4372 1 111 . 1 1 15 15 DG H8 H 1 8.09 . . . . . . . . . . . 4372 1 112 . 1 1 15 15 DG H1' H 1 6.16 . . . . . . . . . . . 4372 1 113 . 1 1 15 15 DG H2' H 1 2.69 . . . . . . . . . . . 4372 1 114 . 1 1 15 15 DG H2'' H 1 2.44 . . . . . . . . . . . 4372 1 115 . 1 1 15 15 DG H3' H 1 4.8 . . . . . . . . . . . 4372 1 116 . 1 1 15 15 DG H5' H 1 4.12 . . . . . . . . . . . 4372 1 117 . 1 1 15 15 DG H5'' H 1 4.18 . . . . . . . . . . . 4372 1 stop_ save_