################################### # 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 19917 _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 1H-1H NOESY' . . . 19917 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.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 DC H1' H 1 5.810 . . 1 . . . . A 1 DC H1' . 19917 1 2 . 1 1 1 1 DC H2' H 1 2.024 . . 1 . . . . A 1 DC H2' . 19917 1 3 . 1 1 1 1 DC H2'' H 1 2.462 . . 1 . . . . . 1 DC H2'' . 19917 1 4 . 1 1 1 1 DC H3' H 1 4.756 . . 1 . . . . A 1 DC H3' . 19917 1 5 . 1 1 1 1 DC H5 H 1 5.964 . . 1 . . . . A 1 DC H5 . 19917 1 6 . 1 1 1 1 DC H6 H 1 7.678 . . 1 . . . . A 1 DC H6 . 19917 1 7 . 1 1 2 2 DG H1' H 1 5.916 . . 1 . . . . A 2 DG H1' . 19917 1 8 . 1 1 2 2 DG H2' H 1 2.712 . . 1 . . . . A 2 DG H2' . 19917 1 9 . 1 1 2 2 DG H2'' H 1 2.763 . . 1 . . . . A 2 DG H2'' . 19917 1 10 . 1 1 2 2 DG H3' H 1 5.021 . . 1 . . . . A 2 DG H3' . 19917 1 11 . 1 1 2 2 DG H8 H 1 8.004 . . 1 . . . . A 2 DG H8 . 19917 1 12 . 1 1 3 3 DC H1' H 1 5.719 . . 1 . . . . A 3 DC H1' . 19917 1 13 . 1 1 3 3 DC H2' H 1 1.880 . . 1 . . . . A 3 DC H2' . 19917 1 14 . 1 1 3 3 DC H2'' H 1 2.335 . . 1 . . . . A 3 DC H2'' . 19917 1 15 . 1 1 3 3 DC H5 H 1 5.434 . . 1 . . . . A 3 DC H5 . 19917 1 16 . 1 1 3 3 DC H6 H 1 7.302 . . 1 . . . . A 3 DC H6 . 19917 1 17 . 1 1 4 4 DG H1' H 1 5.278 . . 1 . . . . A 4 DG H1' . 19917 1 18 . 1 1 4 4 DG H2' H 1 2.695 . . 1 . . . . A 4 DG H2' . 19917 1 19 . 1 1 4 4 DG H2'' H 1 2.736 . . 1 . . . . A 4 DG H2'' . 19917 1 20 . 1 1 4 4 DG H3' H 1 5.023 . . 1 . . . . A 4 DG H3' . 19917 1 21 . 1 1 4 4 DG H8 H 1 7.896 . . 1 . . . . A 4 DG H8 . 19917 1 22 . 1 1 5 5 DA H1' H 1 6.054 . . 1 . . . . A 5 DA H1' . 19917 1 23 . 1 1 5 5 DA H2 H 1 7.440 . . 1 . . . . A 5 DA H2 . 19917 1 24 . 1 1 5 5 DA H2' H 1 2.806 . . 1 . . . . A 5 DA H2' . 19917 1 25 . 1 1 5 5 DA H2'' H 1 3.001 . . 1 . . . . A 5 DA H2'' . 19917 1 26 . 1 1 5 5 DA H3' H 1 5.131 . . 1 . . . . A 5 DA H3' . 19917 1 27 . 1 1 5 5 DA H8 H 1 8.211 . . 1 . . . . A 5 DA H8 . 19917 1 28 . 1 1 6 6 DA H1' H 1 6.208 . . 1 . . . . A 6 DA H1' . 19917 1 29 . 1 1 6 6 DA H2 H 1 7.616 . . 1 . . . . A 6 DA H2 . 19917 1 30 . 1 1 6 6 DA H2' H 1 2.970 . . 1 . . . . A 6 DA H2' . 19917 1 31 . 1 1 6 6 DA H2'' H 1 2.632 . . 1 . . . . A 6 DA H2'' . 19917 1 32 . 1 1 6 6 DA H3' H 1 5.064 . . 1 . . . . A 6 DA H3' . 19917 1 33 . 1 1 6 6 DA H8 H 1 8.187 . . 1 . . . . A 6 DA H8 . 19917 1 34 . 1 1 7 7 DT H1' H 1 5.938 . . 1 . . . . A 7 DT H1' . 19917 1 35 . 1 1 7 7 DT H2' H 1 2.590 . . 1 . . . . A 7 DT H2' . 19917 1 36 . 1 1 7 7 DT H2'' H 1 1.991 . . 1 . . . . . 7 DT H2'' . 19917 1 37 . 1 1 7 7 DT H6 H 1 7.161 . . 1 . . . . A 7 DT H6 . 19917 1 38 . 1 1 7 7 DT H71 H 1 1.337 . . 1 . . . . A 7 DT H7 . 19917 1 39 . 1 1 7 7 DT H72 H 1 1.337 . . 1 . . . . A 7 DT H7 . 19917 1 40 . 1 1 7 7 DT H73 H 1 1.337 . . 1 . . . . A 7 DT H7 . 19917 1 41 . 1 1 8 8 DT H1' H 1 6.111 . . 1 . . . . A 8 DT H1' . 19917 1 42 . 1 1 8 8 DT H2' H 1 2.168 . . 1 . . . . A 8 DT H2' . 19917 1 43 . 1 1 8 8 DT H2'' H 1 2.631 . . 1 . . . . . 8 DT H2'' . 19917 1 44 . 1 1 8 8 DT H3' H 1 4.949 . . 1 . . . . A 8 DT H3' . 19917 1 45 . 1 1 8 8 DT H6 H 1 7.322 . . 1 . . . . A 8 DT H6 . 19917 1 46 . 1 1 8 8 DT H71 H 1 1.582 . . 1 . . . . A 8 DT H7 . 19917 1 47 . 1 1 8 8 DT H72 H 1 1.582 . . 1 . . . . A 8 DT H7 . 19917 1 48 . 1 1 8 8 DT H73 H 1 1.582 . . 1 . . . . A 8 DT H7 . 19917 1 49 . 1 1 9 9 5OC H1' H 1 5.572 . . 1 . . . . A 9 5OC H1' . 19917 1 50 . 1 1 9 9 5OC H2' H 1 2.163 . . 1 . . . . A 9 5OC H2' . 19917 1 51 . 1 1 9 9 5OC H2'' H 1 2.385 . . 1 . . . . A 9 5OC H2'' . 19917 1 52 . 1 1 9 9 5OC H6 H 1 6.656 . . 1 . . . . A 9 5OC H6 . 19917 1 53 . 1 1 10 10 DG H1' H 1 5.933 . . 1 . . . . A 10 DG H1' . 19917 1 54 . 1 1 10 10 DG H2' H 1 2.704 . . 1 . . . . A 10 DG H2' . 19917 1 55 . 1 1 10 10 DG H2'' H 1 2.768 . . 1 . . . . A 10 DG H2'' . 19917 1 56 . 1 1 10 10 DG H3' H 1 5.046 . . 1 . . . . A 10 DG H3' . 19917 1 57 . 1 1 10 10 DG H4' H 1 4.438 . . 1 . . . . A 10 DG H4' . 19917 1 58 . 1 1 10 10 DG H5' H 1 4.172 . . 1 . . . . A 10 DG H5' . 19917 1 59 . 1 1 10 10 DG H5'' H 1 4.094 . . 1 . . . . A 10 DG H5'' . 19917 1 60 . 1 1 10 10 DG H8 H 1 7.954 . . 1 . . . . A 10 DG H8 . 19917 1 61 . 1 1 11 11 DC H1' H 1 5.797 . . 1 . . . . A 11 DC H1' . 19917 1 62 . 1 1 11 11 DC H2' H 1 1.960 . . 1 . . . . A 11 DC H2' . 19917 1 63 . 1 1 11 11 DC H2'' H 1 2.385 . . 1 . . . . A 11 DC H2'' . 19917 1 64 . 1 1 11 11 DC H5 H 1 5.503 . . 1 . . . . A 11 DC H5 . 19917 1 65 . 1 1 11 11 DC H6 H 1 7.376 . . 1 . . . . A 11 DC H6 . 19917 1 66 . 1 1 12 12 DG H1' H 1 6.207 . . 1 . . . . A 12 DG H1' . 19917 1 67 . 1 1 12 12 DG H2' H 1 2.680 . . 1 . . . . A 12 DG H2' . 19917 1 68 . 1 1 12 12 DG H2'' H 1 2.424 . . 1 . . . . A 12 DG H2'' . 19917 1 69 . 1 1 12 12 DG H3' H 1 4.731 . . 1 . . . . A 12 DG H3' . 19917 1 70 . 1 1 12 12 DG H8 H 1 7.996 . . 1 . . . . A 12 DG H8 . 19917 1 stop_ save_