################################### # 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 51777 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CTADN assignment' _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-15N TROSY' . . . 51777 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 . . 51777 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 LEU H H 1 8.5050 0.0000 . 1 . . . . . 341 LEU HN . 51777 1 2 . 1 . 1 1 1 LEU N N 15 123.1300 0.0000 . 1 . . . . . 341 LEU N . 51777 1 3 . 1 . 1 2 2 GLY H H 1 8.4170 0.0000 . 1 . . . . . 342 GLY HN . 51777 1 4 . 1 . 1 2 2 GLY N N 15 110.9900 0.0000 . 1 . . . . . 342 GLY N . 51777 1 5 . 1 . 1 3 3 SER H H 1 8.2700 0.0000 . 1 . . . . . 343 SER HN . 51777 1 6 . 1 . 1 3 3 SER N N 15 116.6520 0.0000 . 1 . . . . . 343 SER N . 51777 1 7 . 1 . 1 4 4 GLY H H 1 8.5000 0.0000 . 1 . . . . . 344 GLY HN . 51777 1 8 . 1 . 1 4 4 GLY N N 15 111.9810 0.0000 . 1 . . . . . 344 GLY N . 51777 1 9 . 1 . 1 5 5 GLU H H 1 8.1500 0.0000 . 1 . . . . . 345 GLU HN . 51777 1 10 . 1 . 1 5 5 GLU N N 15 121.3110 0.0000 . 1 . . . . . 345 GLU N . 51777 1 11 . 1 . 1 6 6 ALA H H 1 8.3180 0.0000 . 1 . . . . . 346 ALA HN . 51777 1 12 . 1 . 1 6 6 ALA N N 15 126.0370 0.0000 . 1 . . . . . 346 ALA N . 51777 1 13 . 1 . 1 7 7 ILE H H 1 8.1060 0.0000 . 1 . . . . . 347 ILE HN . 51777 1 14 . 1 . 1 7 7 ILE N N 15 121.3790 0.0000 . 1 . . . . . 347 ILE N . 51777 1 15 . 1 . 1 8 8 GLU H H 1 8.4570 0.0000 . 1 . . . . . 348 GLU HN . 51777 1 16 . 1 . 1 8 8 GLU N N 15 125.9300 0.0000 . 1 . . . . . 348 GLU N . 51777 1 17 . 1 . 1 9 9 ASP H H 1 8.3270 0.0000 . 1 . . . . . 349 ASP HN . 51777 1 18 . 1 . 1 9 9 ASP N N 15 122.5150 0.0000 . 1 . . . . . 349 ASP N . 51777 1 19 . 1 . 1 10 10 ASP H H 1 8.2510 0.0000 . 1 . . . . . 350 ASP HN . 51777 1 20 . 1 . 1 10 10 ASP N N 15 121.6280 0.0000 . 1 . . . . . 350 ASP N . 51777 1 21 . 1 . 1 11 11 ASP H H 1 8.1730 0.0000 . 1 . . . . . 351 ASP HN . 51777 1 22 . 1 . 1 11 11 ASP N N 15 121.8340 0.0000 . 1 . . . . . 351 ASP N . 51777 1 23 . 1 . 1 14 14 TYR H H 1 7.9700 0.0000 . 1 . . . . . 354 TYR HN . 51777 1 24 . 1 . 1 14 14 TYR N N 15 120.8900 0.0000 . 1 . . . . . 354 TYR N . 51777 1 25 . 1 . 1 18 18 GLY H H 1 8.0890 0.0000 . 1 . . . . . 358 GLY HN . 51777 1 26 . 1 . 1 18 18 GLY N N 15 109.6180 0.0000 . 1 . . . . . 358 GLY N . 51777 1 27 . 1 . 1 22 22 ASP H H 1 8.2840 0.0000 . 1 . . . . . 362 ASP HN . 51777 1 28 . 1 . 1 22 22 ASP N N 15 120.9910 0.0000 . 1 . . . . . 362 ASP N . 51777 1 29 . 1 . 1 23 23 GLU H H 1 8.3660 0.0000 . 1 . . . . . 363 GLU HN . 51777 1 30 . 1 . 1 23 23 GLU N N 15 122.3490 0.0000 . 1 . . . . . 363 GLU N . 51777 1 31 . 1 . 1 24 24 GLU H H 1 8.4000 0.0000 . 1 . . . . . 364 GLU HN . 51777 1 32 . 1 . 1 24 24 GLU N N 15 122.5300 0.0000 . 1 . . . . . 364 GLU N . 51777 1 33 . 1 . 1 25 25 GLY H H 1 8.0100 0.0000 . 1 . . . . . 365 GLY HN . 51777 1 34 . 1 . 1 25 25 GLY N N 15 116.5380 0.0000 . 1 . . . . . 365 GLY N . 51777 1 stop_ save_