################################### # 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 16291 _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 0.02 _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 DQF-COSY' . . . 16291 1 2 '2D 1H-1H TOCSY' . . . 16291 1 3 '2D 1H-1H NOESY' . . . 16291 1 4 '2D 31P-1H COSY' . . . 16291 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 DA H1' H 1 5.83 0.02 . 1 . . . . 1 A H1' . 16291 1 2 . 1 1 1 1 DA H2' H 1 2.23 0.02 . 2 . . . . 1 A H2' . 16291 1 3 . 1 1 1 1 DA H2'' H 1 2.39 0.02 . 2 . . . . 1 A H2'' . 16291 1 4 . 1 1 1 1 DA H3' H 1 4.75 0.02 . 1 . . . . 1 A H3' . 16291 1 5 . 1 1 1 1 DA H8 H 1 7.89 0.02 . 1 . . . . 1 A H8 . 16291 1 6 . 1 1 2 2 DG H1' H 1 5.23 0.02 . 1 . . . . 2 G H1' . 16291 1 7 . 1 1 2 2 DG H2' H 1 2.62 0.02 . 2 . . . . 2 G H2' . 16291 1 8 . 1 1 2 2 DG H2'' H 1 2.62 0.02 . 2 . . . . 2 G H2'' . 16291 1 9 . 1 1 2 2 DG H3' H 1 4.94 0.02 . 1 . . . . 2 G H3' . 16291 1 10 . 1 1 2 2 DG H8 H 1 7.80 0.02 . 1 . . . . 2 G H8 . 16291 1 11 . 1 1 3 3 DA H1' H 1 5.94 0.02 . 1 . . . . 3 A H1' . 16291 1 12 . 1 1 3 3 DA H2' H 1 2.76 0.02 . 2 . . . . 3 A H2' . 16291 1 13 . 1 1 3 3 DA H2'' H 1 2.76 0.02 . 2 . . . . 3 A H2'' . 16291 1 14 . 1 1 3 3 DA H3' H 1 5.07 0.02 . 1 . . . . 3 A H3' . 16291 1 15 . 1 1 3 3 DA H8 H 1 8.18 0.02 . 1 . . . . 3 A H8 . 16291 1 16 . 1 1 4 4 DG H2' H 1 2.45 0.02 . 2 . . . . 4 G H2' . 16291 1 17 . 1 1 4 4 DG H2'' H 1 2.54 0.02 . 2 . . . . 4 G H2'' . 16291 1 18 . 1 1 4 4 DG H3' H 1 4.87 0.02 . 1 . . . . 4 G H3' . 16291 1 19 . 1 1 4 4 DG H8 H 1 7.66 0.02 . 1 . . . . 4 G H8 . 16291 1 20 . 1 1 5 5 DC H6 H 1 7.22 0.02 . 1 . . . . 5 C H6 . 16291 1 21 . 1 1 6 6 DT H2' H 1 2.12 0.02 . 2 . . . . 6 T H2' . 16291 1 22 . 1 1 6 6 DT H2'' H 1 2.45 0.02 . 2 . . . . 6 T H2'' . 16291 1 23 . 1 1 6 6 DT H3' H 1 4.84 0.02 . 1 . . . . 6 T H3' . 16291 1 24 . 1 1 6 6 DT H6 H 1 7.37 0.02 . 1 . . . . 6 T H6 . 16291 1 25 . 1 1 6 6 DT H71 H 1 1.57 0.02 . 1 . . . . 6 T H7 . 16291 1 26 . 1 1 6 6 DT H72 H 1 1.57 0.02 . 1 . . . . 6 T H7 . 16291 1 27 . 1 1 6 6 DT H73 H 1 1.57 0.02 . 1 . . . . 6 T H7 . 16291 1 28 . 1 1 7 7 DC H1' H 1 5.93 0.02 . 1 . . . . 7 C H1' . 16291 1 29 . 1 1 7 7 DC H2' H 1 2.23 0.02 . 1 . . . . 7 C H2' . 16291 1 30 . 1 1 7 7 DC H2'' H 1 2.39 0.02 . 1 . . . . 7 C H2'' . 16291 1 31 . 1 1 7 7 DC H3' H 1 4.79 0.02 . 1 . . . . 7 C H3' . 16291 1 32 . 1 1 7 7 DC H6 H 1 7.60 0.02 . 1 . . . . 7 C H6 . 16291 1 33 . 1 1 8 8 DT H1' H 1 6.19 0.02 . 1 . . . . 8 T H1' . 16291 1 34 . 1 1 8 8 DT H2' H 1 2.29 0.02 . 2 . . . . 8 T H2' . 16291 1 35 . 1 1 8 8 DT H2'' H 1 2.29 0.02 . 2 . . . . 8 T H2'' . 16291 1 36 . 1 1 8 8 DT H3' H 1 4.53 0.02 . 1 . . . . 8 T H3' . 16291 1 37 . 1 1 8 8 DT H6 H 1 7.54 0.02 . 1 . . . . 8 T H6 . 16291 1 38 . 1 1 8 8 DT H71 H 1 1.74 0.02 . 1 . . . . 8 T H7 . 16291 1 39 . 1 1 8 8 DT H72 H 1 1.74 0.02 . 1 . . . . 8 T H7 . 16291 1 40 . 1 1 8 8 DT H73 H 1 1.74 0.02 . 1 . . . . 8 T H7 . 16291 1 41 . 2 2 1 1 RuTDpy H1 H 1 9.00 0.02 . 3 . . . . . Ru(tpm)(dppz)py H1 . 16291 1 42 . 2 2 1 1 RuTDpy H10 H 1 8.84 0.02 . 3 . . . . . Ru(tpm)(dppz)py H10 . 16291 1 43 . 2 2 1 1 RuTDpy H11 H 1 6.46 0.02 . 1 . . . . . Ru(tpm)(dppz)py H11 . 16291 1 44 . 2 2 1 1 RuTDpy H12 H 1 6.31 0.02 . 1 . . . . . Ru(tpm)(dppz)py H12 . 16291 1 45 . 2 2 1 1 RuTDpy H13 H 1 8.43 0.02 . 1 . . . . . Ru(tpm)(dppz)py H13 . 16291 1 46 . 2 2 1 1 RuTDpy H14 H 1 7.99 0.02 . 3 . . . . . Ru(tpm)(dppz)py H14 . 16291 1 47 . 2 2 1 1 RuTDpy H15 H 1 6.83 0.02 . 3 . . . . . Ru(tpm)(dppz)py H15 . 16291 1 48 . 2 2 1 1 RuTDpy H16 H 1 8.61 0.02 . 3 . . . . . Ru(tpm)(dppz)py H16 . 16291 1 49 . 2 2 1 1 RuTDpy H17 H 1 8.18 0.02 . 3 . . . . . Ru(tpm)(dppz)py H17 . 16291 1 50 . 2 2 1 1 RuTDpy H18 H 1 6.89 0.02 . 3 . . . . . Ru(tpm)(dppz)py H18 . 16291 1 51 . 2 2 1 1 RuTDpy H19 H 1 8.66 0.02 . 3 . . . . . Ru(tpm)(dppz)py H19 . 16291 1 52 . 2 2 1 1 RuTDpy H25 H 1 9.73 0.02 . 1 . . . . . Ru(tpm)(dppz)py H25 . 16291 1 53 . 2 2 1 1 RuTDpy H20 H 1 7.42 0.02 . 3 . . . . . Ru(tpm)(dppz)py H20 . 16291 1 54 . 2 2 1 1 RuTDpy H21 H 1 7.04 0.02 . 3 . . . . . Ru(tpm)(dppz)py H21 . 16291 1 55 . 2 2 1 1 RuTDpy H22 H 1 7.73 0.02 . 1 . . . . . Ru(tpm)(dppz)py H22 . 16291 1 stop_ save_