################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30823 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 30823 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 DCZ H1' H 1 5.77 0.02 . 1 . . . . A 1 DCZ H1' . 30823 1 2 . 1 . 1 1 1 DCZ H2' H 1 2.04 0.02 . . . . . . A 1 DCZ H2'1 . 30823 1 3 . 1 . 1 1 1 DCZ H2'' H 1 2.45 0.02 . . . . . . A 1 DCZ H2'2 . 30823 1 4 . 1 . 1 1 1 DCZ H3' H 1 4.74 0.02 . 1 . . . . A 1 DCZ H3' . 30823 1 5 . 1 . 1 1 1 DCZ H4' H 1 4.08 0.02 . 1 . . . . A 1 DCZ H4' . 30823 1 6 . 1 . 1 1 1 DCZ H5 H 1 5.96 0.02 . 1 . . . . A 1 DCZ H5 . 30823 1 7 . 1 . 1 1 1 DCZ H6 H 1 7.68 0.02 . 1 . . . . A 1 DCZ H6 . 30823 1 8 . 1 . 1 2 2 DG H1' H 1 5.91 0.02 . 1 . . . . A 2 DG H1' . 30823 1 9 . 1 . 1 2 2 DG H2' H 1 2.66 0.02 . . . . . . A 2 DG H2' . 30823 1 10 . 1 . 1 2 2 DG H2'' H 1 2.73 0.02 . . . . . . A 2 DG H2'' . 30823 1 11 . 1 . 1 2 2 DG H3' H 1 4.99 0.02 . 1 . . . . A 2 DG H3' . 30823 1 12 . 1 . 1 2 2 DG H4' H 1 4.35 0.02 . 1 . . . . A 2 DG H4' . 30823 1 13 . 1 . 1 2 2 DG H8 H 1 7.99 0.02 . 1 . . . . A 2 DG H8 . 30823 1 14 . 1 . 1 3 3 DC H1' H 1 5.63 0.02 . 1 . . . . A 3 DC H1' . 30823 1 15 . 1 . 1 3 3 DC H2' H 1 1.64 0.02 . . . . . . A 3 DC H2' . 30823 1 16 . 1 . 1 3 3 DC H2'' H 1 2.12 0.02 . . . . . . A 3 DC H2'' . 30823 1 17 . 1 . 1 3 3 DC H3' H 1 4.78 0.02 . 1 . . . . A 3 DC H3' . 30823 1 18 . 1 . 1 3 3 DC H4' H 1 4.10 0.02 . 1 . . . . A 3 DC H4' . 30823 1 19 . 1 . 1 3 3 DC H5 H 1 5.43 0.02 . 1 . . . . A 3 DC H5 . 30823 1 20 . 1 . 1 3 3 DC H6 H 1 7.23 0.02 . 1 . . . . A 3 DC H6 . 30823 1 21 . 1 . 1 4 4 DG H1' H 1 5.34 0.02 . 1 . . . . A 4 DG H1' . 30823 1 22 . 1 . 1 4 4 DG H2' H 1 2.56 0.02 . . . . . . A 4 DG H2' . 30823 1 23 . 1 . 1 4 4 DG H2'' H 1 2.56 0.02 . . . . . . A 4 DG H2'' . 30823 1 24 . 1 . 1 4 4 DG H3' H 1 4.93 0.02 . 1 . . . . A 4 DG H3' . 30823 1 25 . 1 . 1 4 4 DG H4' H 1 4.29 0.02 . 4 . . . . A 4 DG H4' . 30823 1 26 . 1 . 1 4 4 DG H8 H 1 7.71 0.02 . 1 . . . . A 4 DG H8 . 30823 1 27 . 1 . 1 5 5 EDA H1' H 1 6.18 0.02 . 1 . . . . A 5 EDA H1' . 30823 1 28 . 1 . 1 5 5 EDA H2 H 1 8.62 0.02 . 1 . . . . A 5 EDA H2 . 30823 1 29 . 1 . 1 5 5 EDA H2' H 1 2.57 0.02 . . . . . . A 5 EDA H2' . 30823 1 30 . 1 . 1 5 5 EDA H2'' H 1 2.78 0.02 . . . . . . A 5 EDA H2'' . 30823 1 31 . 1 . 1 5 5 EDA H3' H 1 5.00 0.02 . 1 . . . . A 5 EDA H3' . 30823 1 32 . 1 . 1 5 5 EDA H4' H 1 4.45 0.02 . 1 . . . . A 5 EDA H4' . 30823 1 33 . 1 . 1 5 5 EDA H8 H 1 8.17 0.02 . 1 . . . . A 5 EDA H8 . 30823 1 34 . 1 . 1 5 5 EDA H10 H 1 7.53 0.02 . 1 . . . . A 5 EDA H10 . 30823 1 35 . 1 . 1 5 5 EDA H11 H 1 7.29 0.02 . 1 . . . . A 5 EDA H11 . 30823 1 36 . 1 . 1 6 6 DA H1' H 1 6.07 0.02 . 1 . . . . A 6 DA H1' . 30823 1 37 . 1 . 1 6 6 DA H2' H 1 2.59 0.02 . . . . . . A 6 DA H2' . 30823 1 38 . 1 . 1 6 6 DA H2'' H 1 2.69 0.02 . . . . . . A 6 DA H2'' . 30823 1 39 . 1 . 1 6 6 DA H3' H 1 4.90 0.02 . 1 . . . . A 6 DA H3' . 30823 1 40 . 1 . 1 6 6 DA H4' H 1 4.37 0.02 . 1 . . . . A 6 DA H4' . 30823 1 41 . 1 . 1 6 6 DA H8 H 1 8.22 0.02 . 1 . . . . A 6 DA H8 . 30823 1 42 . 1 . 1 7 7 DT H1' H 1 5.65 0.02 . 1 . . . . A 7 DT H1' . 30823 1 43 . 1 . 1 7 7 DT H2' H 1 2.01 0.02 . . . . . . A 7 DT H2' . 30823 1 44 . 1 . 1 7 7 DT H2'' H 1 2.21 0.02 . . . . . . A 7 DT H2'' . 30823 1 45 . 1 . 1 7 7 DT H3' H 1 4.74 0.02 . 1 . . . . A 7 DT H3' . 30823 1 46 . 1 . 1 7 7 DT H4' H 1 4.24 0.02 . 1 . . . . A 7 DT H4' . 30823 1 47 . 1 . 1 7 7 DT H6 H 1 7.15 0.02 . 1 . . . . A 7 DT H6 . 30823 1 48 . 1 . 1 7 7 DT H71 H 1 1.46 0.02 . 1 . . . . A 7 DT H71 . 30823 1 49 . 1 . 1 7 7 DT H72 H 1 1.46 0.02 . 1 . . . . A 7 DT H71 . 30823 1 50 . 1 . 1 7 7 DT H73 H 1 1.46 0.02 . 1 . . . . A 7 DT H71 . 30823 1 51 . 1 . 1 8 8 DT H1' H 1 6.35 0.02 . 1 . . . . A 8 DT H1' . 30823 1 52 . 1 . 1 8 8 DT H2' H 1 2.37 0.02 . . . . . . A 8 DT H2' . 30823 1 53 . 1 . 1 8 8 DT H2'' H 1 2.52 0.02 . . . . . . A 8 DT H2'' . 30823 1 54 . 1 . 1 8 8 DT H3' H 1 4.87 0.02 . 1 . . . . A 8 DT H3' . 30823 1 55 . 1 . 1 8 8 DT H4' H 1 4.39 0.02 . 1 . . . . A 8 DT H4' . 30823 1 56 . 1 . 1 8 8 DT H6 H 1 7.65 0.02 . 1 . . . . A 8 DT H6 . 30823 1 57 . 1 . 1 8 8 DT H71 H 1 1.84 0.02 . 1 . . . . A 8 DT H71 . 30823 1 58 . 1 . 1 8 8 DT H72 H 1 1.84 0.02 . 1 . . . . A 8 DT H71 . 30823 1 59 . 1 . 1 8 8 DT H73 H 1 1.84 0.02 . 1 . . . . A 8 DT H71 . 30823 1 60 . 1 . 1 9 9 DC H1' H 1 5.76 0.02 . 1 . . . . A 9 DC H1' . 30823 1 61 . 1 . 1 9 9 DC H2' H 1 2.31 0.02 . . . . . . A 9 DC H2' . 30823 1 62 . 1 . 1 9 9 DC H2'' H 1 2.54 0.02 . . . . . . A 9 DC H2'' . 30823 1 63 . 1 . 1 9 9 DC H3' H 1 4.86 0.02 . 1 . . . . A 9 DC H3' . 30823 1 64 . 1 . 1 9 9 DC H4' H 1 4.29 0.02 . 1 . . . . A 9 DC H4' . 30823 1 65 . 1 . 1 9 9 DC H5 H 1 6.09 0.02 . 1 . . . . A 9 DC H5 . 30823 1 66 . 1 . 1 9 9 DC H6 H 1 7.72 0.02 . 1 . . . . A 9 DC H6 . 30823 1 67 . 1 . 1 10 10 DG H1' H 1 5.93 0.02 . 1 . . . . A 10 DG H1' . 30823 1 68 . 1 . 1 10 10 DG H2' H 1 2.65 0.02 . . . . . . A 10 DG H2' . 30823 1 69 . 1 . 1 10 10 DG H2'' H 1 2.74 0.02 . . . . . . A 10 DG H2'' . 30823 1 70 . 1 . 1 10 10 DG H3' H 1 5.02 0.02 . 1 . . . . A 10 DG H3' . 30823 1 71 . 1 . 1 10 10 DG H4' H 1 4.40 0.02 . 1 . . . . A 10 DG H4' . 30823 1 72 . 1 . 1 10 10 DG H8 H 1 7.98 0.02 . 1 . . . . A 10 DG H8 . 30823 1 73 . 1 . 1 11 11 DC H1' H 1 5.80 0.02 . 1 . . . . A 11 DC H1' . 30823 1 74 . 1 . 1 11 11 DC H2' H 1 1.96 0.02 . . . . . . A 11 DC H2' . 30823 1 75 . 1 . 1 11 11 DC H2'' H 1 2.38 0.02 . . . . . . A 11 DC H2'' . 30823 1 76 . 1 . 1 11 11 DC H3' H 1 4.85 0.02 . 1 . . . . A 11 DC H3' . 30823 1 77 . 1 . 1 11 11 DC H4' H 1 4.18 0.02 . 1 . . . . A 11 DC H4' . 30823 1 78 . 1 . 1 11 11 DC H5 H 1 5.50 0.02 . 1 . . . . A 11 DC H5 . 30823 1 79 . 1 . 1 11 11 DC H6 H 1 7.39 0.02 . 1 . . . . A 11 DC H6 . 30823 1 80 . 1 . 1 12 12 DG H1' H 1 6.19 0.02 . 1 . . . . A 12 DG H1' . 30823 1 81 . 1 . 1 12 12 DG H2' H 1 2.39 0.02 . . . . . . A 12 DG H2' . 30823 1 82 . 1 . 1 12 12 DG H2'' H 1 2.66 0.02 . . . . . . A 12 DG H2'' . 30823 1 83 . 1 . 1 12 12 DG H3' H 1 4.69 0.02 . 1 . . . . A 12 DG H3' . 30823 1 84 . 1 . 1 12 12 DG H4' H 1 4.20 0.02 . 1 . . . . A 12 DG H4' . 30823 1 85 . 1 . 1 12 12 DG H8 H 1 7.98 0.02 . 1 . . . . A 12 DG H8 . 30823 1 stop_ save_