################################### # 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 50109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.03 _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 overlaps _Assigned_chem_shift_list.Details 'nonexchangeable protons' _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' . . . 50109 1 2 '2D 1H-1H NOESY' . . . 50109 1 3 '2D 1H-1H TOCSY' . . . 50109 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 . . 50109 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 6.02 0.03 . 1 . . . . . 1 G H1' . 50109 1 2 . 1 . 1 1 1 DG H2' H 1 2.80 0.03 . 2 . . . . . 1 G H2' . 50109 1 3 . 1 . 1 1 1 DG H2'' H 1 2.69 0.03 . 2 . . . . . 1 G H2'' . 50109 1 4 . 1 . 1 1 1 DG H3' H 1 4.82 0.03 . 1 . . . . . 1 G H3' . 50109 1 5 . 1 . 1 1 1 DG H4' H 1 3.80 0.03 . 1 . . . . . 1 G H4' . 50109 1 6 . 1 . 1 1 1 DG H8 H 1 7.96 0.03 . 1 . . . . . 1 G H8 . 50109 1 7 . 1 . 1 2 2 DT H1' H 1 5.88 0.03 . 1 . . . . . 2 T H1' . 50109 1 8 . 1 . 1 2 2 DT H2' H 1 2.29 0.03 . 2 . . . . . 2 T H2' . 50109 1 9 . 1 . 1 2 2 DT H2'' H 1 2.62 0.03 . 2 . . . . . 2 T H2'' . 50109 1 10 . 1 . 1 2 2 DT H3' H 1 4.94 0.03 . 1 . . . . . 2 T H3' . 50109 1 11 . 1 . 1 2 2 DT H4' H 1 4.23 0.03 . 1 . . . . . 2 T H4' . 50109 1 12 . 1 . 1 2 2 DT H6 H 1 7.47 0.03 . 1 . . . . . 2 T H6 . 50109 1 13 . 1 . 1 2 2 DT H71 H 1 1.43 0.03 . 1 . . . . . 2 T H71 . 50109 1 14 . 1 . 1 2 2 DT H72 H 1 1.43 0.03 . 1 . . . . . 2 T H71 . 50109 1 15 . 1 . 1 2 2 DT H73 H 1 1.43 0.03 . 1 . . . . . 2 T H71 . 50109 1 16 . 1 . 1 3 3 DA H1' H 1 6.31 0.03 . 1 . . . . . 3 A H1' . 50109 1 17 . 1 . 1 3 3 DA H2 H 1 7.43 0.03 . 1 . . . . . 3 A H2 . 50109 1 18 . 1 . 1 3 3 DA H2' H 1 2.71 0.03 . 2 . . . . . 3 A H2' . 50109 1 19 . 1 . 1 3 3 DA H2'' H 1 2.97 0.03 . 2 . . . . . 3 A H2'' . 50109 1 20 . 1 . 1 3 3 DA H3' H 1 5.05 0.03 . 1 . . . . . 3 A H3' . 50109 1 21 . 1 . 1 3 3 DA H4' H 1 4.45 0.03 . 1 . . . . . 3 A H4' . 50109 1 22 . 1 . 1 3 3 DA H8 H 1 8.36 0.03 . 1 . . . . . 3 A H8 . 50109 1 23 . 1 . 1 4 4 DT H1' H 1 5.70 0.03 . 1 . . . . . 4 T H1' . 50109 1 24 . 1 . 1 4 4 DT H2' H 1 1.93 0.03 . 2 . . . . . 4 T H2' . 50109 1 25 . 1 . 1 4 4 DT H2'' H 1 2.35 0.03 . 2 . . . . . 4 T H2'' . 50109 1 26 . 1 . 1 4 4 DT H3' H 1 4.86 0.03 . 1 . . . . . 4 T H3' . 50109 1 27 . 1 . 1 4 4 DT H6 H 1 7.08 0.03 . 1 . . . . . 4 T H6 . 50109 1 28 . 1 . 1 4 4 DT H71 H 1 1.40 0.03 . 1 . . . . . 4 T H71 . 50109 1 29 . 1 . 1 4 4 DT H72 H 1 1.40 0.03 . 1 . . . . . 4 T H71 . 50109 1 30 . 1 . 1 4 4 DT H73 H 1 1.40 0.03 . 1 . . . . . 4 T H71 . 50109 1 31 . 1 . 1 5 5 DG H1' H 1 5.63 0.03 . 1 . . . . . 5 G H1' . 50109 1 32 . 1 . 1 5 5 DG H2' H 1 2.63 0.03 . 2 . . . . . 5 G H2' . 50109 1 33 . 1 . 1 5 5 DG H2'' H 1 2.71 0.03 . 2 . . . . . 5 G H2'' . 50109 1 34 . 1 . 1 5 5 DG H3' H 1 4.97 0.03 . 1 . . . . . 5 G H3' . 50109 1 35 . 1 . 1 5 5 DG H4' H 1 4.05 0.03 . 1 . . . . . 5 G H4' . 50109 1 36 . 1 . 1 5 5 DG H8 H 1 7.78 0.03 . 1 . . . . . 5 G H8 . 50109 1 37 . 1 . 1 6 6 DG H1' H 1 5.86 0.03 . 1 . . . . . 6 G H1' . 50109 1 38 . 1 . 1 6 6 DG H2' H 1 2.54 0.03 . 2 . . . . . 6 G H2' . 50109 1 39 . 1 . 1 6 6 DG H2'' H 1 2.68 0.03 . 2 . . . . . 6 G H2'' . 50109 1 40 . 1 . 1 6 6 DG H3' H 1 4.94 0.03 . 1 . . . . . 6 G H3' . 50109 1 41 . 1 . 1 6 6 DG H4' H 1 4.33 0.03 . 1 . . . . . 6 G H4' . 50109 1 42 . 1 . 1 6 6 DG H8 H 1 7.68 0.03 . 1 . . . . . 6 G H8 . 50109 1 43 . 1 . 1 7 7 DC H1' H 1 5.91 0.03 . 1 . . . . . 7 C H1' . 50109 1 44 . 1 . 1 7 7 DC H2' H 1 2.06 0.03 . 2 . . . . . 7 C H2' . 50109 1 45 . 1 . 1 7 7 DC H2'' H 1 2.46 0.03 . 2 . . . . . 7 C H2'' . 50109 1 46 . 1 . 1 7 7 DC H3' H 1 4.78 0.03 . 1 . . . . . 7 C H3' . 50109 1 47 . 1 . 1 7 7 DC H5 H 1 5.22 0.03 . 1 . . . . . 7 C H5 . 50109 1 48 . 1 . 1 7 7 DC H6 H 1 7.31 0.03 . 1 . . . . . 7 C H6 . 50109 1 49 . 1 . 1 8 8 DC H1' H 1 5.48 0.03 . 1 . . . . . 8 C H1' . 50109 1 50 . 1 . 1 8 8 DC H2' H 1 2.09 0.03 . 2 . . . . . 8 C H2' . 50109 1 51 . 1 . 1 8 8 DC H2'' H 1 2.41 0.03 . 2 . . . . . 8 C H2'' . 50109 1 52 . 1 . 1 8 8 DC H3' H 1 4.82 0.03 . 1 . . . . . 8 C H3' . 50109 1 53 . 1 . 1 8 8 DC H5 H 1 5.56 0.03 . 1 . . . . . 8 C H5 . 50109 1 54 . 1 . 1 8 8 DC H6 H 1 7.46 0.03 . 1 . . . . . 8 C H6 . 50109 1 55 . 1 . 1 9 9 DA H1' H 1 6.24 0.03 . 1 . . . . . 9 A H1' . 50109 1 56 . 1 . 1 9 9 DA H2 H 1 7.60 0.03 . 1 . . . . . 9 A H2 . 50109 1 57 . 1 . 1 9 9 DA H2' H 1 2.69 0.03 . 2 . . . . . 9 A H2' . 50109 1 58 . 1 . 1 9 9 DA H2'' H 1 2.93 0.03 . 2 . . . . . 9 A H2'' . 50109 1 59 . 1 . 1 9 9 DA H3' H 1 5.00 0.03 . 1 . . . . . 9 A H3' . 50109 1 60 . 1 . 1 9 9 DA H8 H 1 8.31 0.03 . 1 . . . . . 9 A H8 . 50109 1 61 . 1 . 1 10 10 DT H1' H 1 5.64 0.03 . 1 . . . . . 10 T H1' . 50109 1 62 . 1 . 1 10 10 DT H2' H 1 2.00 0.03 . 2 . . . . . 10 T H2' . 50109 1 63 . 1 . 1 10 10 DT H2'' H 1 2.38 0.03 . 2 . . . . . 10 T H2'' . 50109 1 64 . 1 . 1 10 10 DT H3' H 1 4.86 0.03 . 1 . . . . . 10 T H3' . 50109 1 65 . 1 . 1 10 10 DT H4' H 1 4.41 0.03 . 1 . . . . . 10 T H4' . 50109 1 66 . 1 . 1 10 10 DT H6 H 1 7.18 0.03 . 1 . . . . . 10 T H6 . 50109 1 67 . 1 . 1 10 10 DT H71 H 1 1.52 0.03 . 1 . . . . . 10 T H71 . 50109 1 68 . 1 . 1 10 10 DT H72 H 1 1.52 0.03 . 1 . . . . . 10 T H71 . 50109 1 69 . 1 . 1 10 10 DT H73 H 1 1.52 0.03 . 1 . . . . . 10 T H71 . 50109 1 70 . 1 . 1 11 11 DA H1' H 1 6.25 0.03 . 1 . . . . . 11 A H1' . 50109 1 71 . 1 . 1 11 11 DA H2 H 1 7.50 0.03 . 1 . . . . . 11 A H2 . 50109 1 72 . 1 . 1 11 11 DA H2' H 1 2.66 0.03 . 2 . . . . . 11 A H2' . 50109 1 73 . 1 . 1 11 11 DA H2'' H 1 2.86 0.03 . 2 . . . . . 11 A H2'' . 50109 1 74 . 1 . 1 11 11 DA H3' H 1 5.00 0.03 . 1 . . . . . 11 A H3' . 50109 1 75 . 1 . 1 11 11 DA H4' H 1 4.26 0.03 . 1 . . . . . 11 A H4' . 50109 1 76 . 1 . 1 11 11 DA H8 H 1 8.25 0.03 . 1 . . . . . 11 A H8 . 50109 1 77 . 1 . 1 12 12 DC H1' H 1 6.07 0.03 . 1 . . . . . 12 C H1' . 50109 1 78 . 1 . 1 12 12 DC H2' H 1 2.08 0.03 . 2 . . . . . 12 C H2' . 50109 1 79 . 1 . 1 12 12 DC H2'' H 1 2.13 0.03 . 2 . . . . . 12 C H2'' . 50109 1 80 . 1 . 1 12 12 DC H3' H 1 4.47 0.03 . 1 . . . . . 12 C H3' . 50109 1 81 . 1 . 1 12 12 DC H4' H 1 4.84 0.03 . 1 . . . . . 12 C H4' . 50109 1 82 . 1 . 1 12 12 DC H5 H 1 5.40 0.03 . 1 . . . . . 12 C H5 . 50109 1 83 . 1 . 1 12 12 DC H6 H 1 7.38 0.03 . 1 . . . . . 12 C H6 . 50109 1 stop_ save_