################################### # 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 50848 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assined CS' _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' . . . 50848 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 1 $software_1 . . 50848 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 DG H1 H 1 12.7184 . . . . . . . . 1 DG H1 . 50848 1 2 . 1 . 1 2 2 DC H41 H 1 7.9040 . . . . . . . . 2 DC H41 . 50848 1 3 . 1 . 1 2 2 DC H42 H 1 6.3869 . . . . . . . . 2 DC H42 . 50848 1 4 . 1 . 1 3 3 DT H3 H 1 13.9705 . . . . . . . . 3 DT H3 . 50848 1 5 . 1 . 1 4 4 DT H3 H 1 13.3730 . . . . . . . . 4 DT H3 . 50848 1 6 . 1 . 1 5 5 DA H2 H 1 7.0720 . . . . . . . . 5 DA H2 . 50848 1 7 . 1 . 1 6 6 DT H3 H 1 13.1910 . . . . . . . . 6 DT H3 . 50848 1 8 . 1 . 1 7 7 DG H1 H 1 12.2443 . . . . . . . . 7 DG H1 . 50848 1 9 . 1 . 1 8 8 DA H2 H 1 7.3748 . . . . . . . . 8 DA H2 . 50848 1 10 . 1 . 1 9 9 DG H1 H 1 12.6144 . . . . . . . . 9 DG H1 . 50848 1 11 . 1 . 1 10 10 5MC H41 H 1 8.3353 . . . . . . . . 10 5MC H41 . 50848 1 12 . 1 . 1 10 10 5MC H42 H 1 5.9005 . . . . . . . . 10 5MC H42 . 50848 1 13 . 1 . 1 11 11 DG H1 H 1 12.4737 . . . . . . . . 11 DG H1 . 50848 1 14 . 1 . 1 12 12 DA H2 H 1 7.6073 . . . . . . . . 12 DA H2 . 50848 1 15 . 1 . 1 13 13 DT H3 H 1 13.6177 . . . . . . . . 13 DT H3 . 50848 1 16 . 1 . 1 14 14 DT H3 H 1 13.8440 . . . . . . . . 14 DT H3 . 50848 1 17 . 1 . 1 15 15 DT H3 H 1 13.6942 . . . . . . . . 15 DT H3 . 50848 1 18 . 1 . 1 16 16 DT H3 H 1 13.2277 . . . . . . . . 16 DT H3 . 50848 1 19 . 1 . 1 17 17 DA H2 H 1 7.2708 . . . . . . . . 17 DA H2 . 50848 1 20 . 1 . 1 18 18 DT H3 H 1 13.5229 . . . . . . . . 18 DT H3 . 50848 1 21 . 2 . 2 1 1 DC H41 H 1 8.0600 . . . . . . . . 19 DC H41 . 50848 1 22 . 2 . 2 1 1 DC H42 H 1 6.3960 . . . . . . . . 19 DC H42 . 50848 1 23 . 2 . 2 2 2 DG H1 H 1 12.6358 . . . . . . . . 20 DG H1 . 50848 1 24 . 2 . 2 3 3 DA H2 H 1 7.2800 . . . . . . . . 21 DA H2 . 50848 1 25 . 2 . 2 4 4 DA H2 H 1 6.6132 . . . . . . . . 22 DA H2 . 50848 1 26 . 2 . 2 5 5 DT H3 H 1 13.0365 . . . . . . . . 23 DT H3 . 50848 1 27 . 2 . 2 6 6 DA H2 H 1 7.3381 . . . . . . . . 24 DA H2 . 50848 1 28 . 2 . 2 7 7 DC H41 H 1 8.2802 . . . . . . . . 25 DC H41 . 50848 1 29 . 2 . 2 7 7 DC H42 H 1 6.7080 . . . . . . . . 25 DC H42 . 50848 1 30 . 2 . 2 8 8 DT H3 H 1 13.6040 . . . . . . . . 26 DT H3 . 50848 1 31 . 2 . 2 9 9 DC H41 H 1 7.8795 . . . . . . . . 27 DC H41 . 50848 1 32 . 2 . 2 9 9 DC H42 H 1 6.3043 . . . . . . . . 27 DC H42 . 50848 1 33 . 2 . 2 10 10 DG H1 H 1 12.6542 . . . . . . . . 28 DG H1 . 50848 1 34 . 2 . 2 11 11 5MC H41 H 1 8.3292 . . . . . . . . 29 5MC H41 . 50848 1 35 . 2 . 2 11 11 5MC H42 H 1 6.1177 . . . . . . . . 29 5MC H42 . 50848 1 36 . 2 . 2 12 12 DT H3 H 1 13.3761 . . . . . . . . 30 DT H3 . 50848 1 37 . 2 . 2 13 13 DA H2 H 1 7.3993 . . . . . . . . 31 DA H2 . 50848 1 38 . 2 . 2 14 14 DA H2 H 1 6.8090 . . . . . . . . 32 DA H2 . 50848 1 39 . 2 . 2 15 15 DA H2 H 1 6.7356 . . . . . . . . 33 DA H2 . 50848 1 40 . 2 . 2 16 16 DA H2 H 1 6.5796 . . . . . . . . 34 DA H2 . 50848 1 41 . 2 . 2 17 17 DT H3 H 1 13.1038 . . . . . . . . 35 DT H3 . 50848 1 42 . 2 . 2 18 18 DA H2 H 1 7.7786 . . . . . . . . 36 DA H2 . 50848 1 stop_ save_