################################### # 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 51037 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $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 2 '2D 1H-1H TOCSY' . . . 51037 1 3 '2D 1H-1H NOESY' . . . 51037 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51037 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 8 8 DA H1' H 1 6.0792 0.0 . 1 . . . . . 8 DA H1' . 51037 1 2 . 1 . 1 8 8 DA H8 H 1 8.0604 0.0 . 1 . . . . . 8 DA H8 . 51037 1 3 . 1 . 1 9 9 DT H1' H 1 5.6692 0.0 . 1 . . . . . 9 DT H1' . 51037 1 4 . 1 . 1 9 9 DT H6 H 1 6.9368 0.0 . 1 . . . . . 9 DT H6 . 51037 1 5 . 1 . 1 10 10 DG H1' H 1 5.8397 0.0 . 1 . . . . . 10 DG H1' . 51037 1 6 . 1 . 1 10 10 DG H8 H 1 7.6568 0.0 . 1 . . . . . 10 DG H8 . 51037 1 7 . 1 . 1 11 11 DT H1' H 1 5.6951 0.0 . 1 . . . . . 11 DT H1' . 51037 1 8 . 1 . 1 11 11 DT H6 H 1 7.1424 0.0 . 1 . . . . . 11 DT H6 . 51037 1 9 . 1 . 1 12 12 DA H1' H 1 6.1798 0.0 . 1 . . . . . 12 DA H1' . 51037 1 10 . 1 . 1 12 12 DA H8 H 1 8.2239 0.0 . 1 . . . . . 12 DA H8 . 51037 1 11 . 1 . 1 13 13 DT H1' H 1 5.6864 0.0 . 1 . . . . . 13 DT H1' . 51037 1 12 . 1 . 1 13 13 DT H6 H 1 7.0188 0.0 . 1 . . . . . 13 DT H6 . 51037 1 13 . 1 . 1 14 14 DG H1' H 1 5.7809 0.0 . 1 . . . . . 14 DG H1' . 51037 1 14 . 1 . 1 14 14 DG H8 H 1 7.7499 0.0 . 1 . . . . . 14 DG H8 . 51037 1 15 . 1 . 1 15 15 DC H1' H 1 5.814 0.0 . 1 . . . . . 15 DC H1' . 51037 1 16 . 1 . 1 15 15 DC H6 H 1 7.3111 0.0 . 1 . . . . . 15 DC H6 . 51037 1 17 . 2 . 2 7 7 DA H1' H 1 5.9613 0.0 . 1 . . . . . 7 DA H1' . 51037 1 18 . 2 . 2 8 8 DG H1' H 1 5.6455 0.0 . 1 . . . . . 8 DG H1' . 51037 1 19 . 2 . 2 8 8 DG H8 H 1 7.5523 0.0 . 1 . . . . . 8 DG H8 . 51037 1 20 . 2 . 2 9 9 DC H1' H 1 5.5356 0.0 . 1 . . . . . 9 DC H1' . 51037 1 21 . 2 . 2 9 9 DC H6 H 1 7.194 0.0 . 1 . . . . . 9 DC H6 . 51037 1 22 . 2 . 2 10 10 DA H1' H 1 6.152 0.0 . 1 . . . . . 10 DA H1' . 51037 1 23 . 2 . 2 10 10 DA H8 H 1 8.1795 0.0 . 1 . . . . . 10 DA H8 . 51037 1 24 . 2 . 2 11 11 DT H1' H 1 5.5618 0.0 . 1 . . . . . 11 DT H1' . 51037 1 25 . 2 . 2 11 11 DT H6 H 1 7.0695 0.0 . 1 . . . . . 11 DT H6 . 51037 1 26 . 2 . 2 12 12 DA H1' H 1 6.1046 0.0 . 1 . . . . . 12 DA H1' . 51037 1 27 . 2 . 2 12 12 DA H8 H 1 8.1444 0.0 . 1 . . . . . 12 DA H8 . 51037 1 28 . 2 . 2 13 13 DC H1' H 1 5.4746 0.0 . 1 . . . . . 13 DC H1' . 51037 1 29 . 2 . 2 13 13 DC H6 H 1 7.2057 0.0 . 1 . . . . . 13 DC H6 . 51037 1 30 . 2 . 2 14 14 DA H1' H 1 6.1602 0.0 . 1 . . . . . 14 DA H1' . 51037 1 31 . 2 . 2 14 14 DA H8 H 1 8.1368 0.0 . 1 . . . . . 14 DA H8 . 51037 1 32 . 2 . 2 15 15 DT H1' H 1 5.8755 0.0 . 1 . . . . . 15 DT H1' . 51037 1 33 . 2 . 2 15 15 DT H6 H 1 7.1242 0.0 . 1 . . . . . 15 DT H6 . 51037 1 stop_ save_