################################### # 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 16223 _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' . . . 16223 1 2 '2D 1H-1H COSY' . . . 16223 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 DC H1' H 1 5.808 0.004 . 1 . . . . 1 C H1' . 16223 1 2 . 1 1 1 1 DC H2' H 1 2.016 0.002 . 1 . . . . 1 C H2' . 16223 1 3 . 1 1 1 1 DC H2'' H 1 2.402 0.007 . 1 . . . . 1 C H2'' . 16223 1 4 . 1 1 1 1 DC H3' H 1 4.531 0.003 . 1 . . . . 1 C H3' . 16223 1 5 . 1 1 1 1 DC H4' H 1 3.924 0.004 . 1 . . . . 1 C H4' . 16223 1 6 . 1 1 1 1 DC H5 H 1 5.544 0.000 . 1 . . . . 1 C H5 . 16223 1 7 . 1 1 1 1 DC H5' H 1 3.576 0.003 . 1 . . . . 1 C H5' . 16223 1 8 . 1 1 1 1 DC H6 H 1 7.477 0.003 . 1 . . . . 1 C H6 . 16223 1 9 . 1 1 2 2 DT H1' H 1 6.194 0.001 . 1 . . . . 2 T H1' . 16223 1 10 . 1 1 2 2 DT H2' H 1 2.212 0.002 . 1 . . . . 2 T H2' . 16223 1 11 . 1 1 2 2 DT H2'' H 1 2.370 0.015 . 1 . . . . 2 T H2'' . 16223 1 12 . 1 1 2 2 DT H3' H 1 4.707 0.002 . 1 . . . . 2 T H3' . 16223 1 13 . 1 1 2 2 DT H4' H 1 4.275 0.004 . 1 . . . . 2 T H4' . 16223 1 14 . 1 1 2 2 DT H5' H 1 3.915 0.010 . 1 . . . . 2 T H5' . 16223 1 15 . 1 1 2 2 DT H5'' H 1 3.885 0.002 . 1 . . . . 2 T H5'' . 16223 1 16 . 1 1 2 2 DT H6 H 1 7.543 0.002 . 1 . . . . 2 T H6 . 16223 1 17 . 1 1 2 2 DT H71 H 1 1.704 0.000 . 1 . . . . 2 T H7 . 16223 1 18 . 1 1 2 2 DT H72 H 1 1.704 0.000 . 1 . . . . 2 T H7 . 16223 1 19 . 1 1 2 2 DT H73 H 1 1.704 0.000 . 1 . . . . 2 T H7 . 16223 1 20 . 1 1 3 3 FAG H1' H 1 5.620 0.002 . 1 . . . . 3 FAG H1' . 16223 1 21 . 1 1 3 3 FAG H2' H 1 2.300 0.005 . 1 . . . . 3 FAG H2' . 16223 1 22 . 1 1 3 3 FAG H2'' H 1 1.878 0.001 . 1 . . . . 3 FAG H2'' . 16223 1 23 . 1 1 3 3 FAG H3' H 1 4.541 0.003 . 1 . . . . 3 FAG H3' . 16223 1 24 . 1 1 3 3 FAG H4' H 1 4.108 0.002 . 1 . . . . 3 FAG H4' . 16223 1 25 . 1 1 3 3 FAG H5' H 1 3.820 0.000 . 1 . . . . 3 FAG H5' . 16223 1 26 . 1 1 3 3 FAG H5'' H 1 3.737 0.005 . 1 . . . . 3 FAG H5'' . 16223 1 27 . 1 1 3 3 FAG H8 H 1 8.272 0.000 . 1 . . . . 3 FAG H8 . 16223 1 28 . 1 1 3 3 FAG H2a H 1 1.756 0.001 . 1 . . . . 3 FAG H2a . 16223 1 29 . 1 1 3 3 FAG H2b H 1 1.840 0.000 . 1 . . . . 3 FAG H2b . 16223 1 30 . 1 1 3 3 FAG H3a H 1 2.571 0.000 . 1 . . . . 3 FAG H3a . 16223 1 31 . 1 1 3 3 FAG H3b H 1 3.189 0.001 . 1 . . . . 3 FAG H3b . 16223 1 32 . 1 1 3 3 FAG H5 H 1 5.723 0.000 . 1 . . . . 3 FAG H5 . 16223 1 33 . 1 1 3 3 FAG H5B H 1 5.708 0.001 . 1 . . . . 3 FAG H5B . 16223 1 34 . 1 1 3 3 FAG H6a H 1 6.130 0.006 . 1 . . . . 3 FAG H6a . 16223 1 35 . 1 1 3 3 FAG H8A H 1 5.657 0.002 . 1 . . . . 3 FAG H8A . 16223 1 36 . 1 1 3 3 FAG H9 H 1 6.157 0.000 . 1 . . . . 3 FAG H9 . 16223 1 37 . 1 1 3 3 FAG H9a H 1 3.655 0.006 . 1 . . . . 3 FAG H9a . 16223 1 38 . 1 1 3 3 FAG Me H 1 3.757 0.001 . 1 . . . . 3 FAG Me . 16223 1 39 . 1 1 4 4 DA H1' H 1 6.268 0.001 . 1 . . . . 4 A H1' . 16223 1 40 . 1 1 4 4 DA H2' H 1 2.694 0.008 . 1 . . . . 4 A H2' . 16223 1 41 . 1 1 4 4 DA H2'' H 1 2.510 0.003 . 1 . . . . 4 A H2'' . 16223 1 42 . 1 1 4 4 DA H3' H 1 4.623 0.002 . 1 . . . . 4 A H3' . 16223 1 43 . 1 1 4 4 DA H4' H 1 4.174 0.003 . 1 . . . . 4 A H4' . 16223 1 44 . 1 1 4 4 DA H5' H 1 4.002 0.001 . 1 . . . . 4 A H5' . 16223 1 45 . 1 1 4 4 DA H5'' H 1 3.958 0.000 . 1 . . . . 4 A H5'' . 16223 1 46 . 1 1 4 4 DA H8 H 1 8.294 0.001 . 1 . . . . 4 A H8 . 16223 1 stop_ save_