################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2573 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 2573 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 2 2 GLN N N 15 126.9 . . 1 . . . . . . . . 2573 1 2 . 1 1 3 3 ILE N N 15 119.3 . . 1 . . . . . . . . 2573 1 3 . 1 1 4 4 PHE N N 15 122.4 . . 1 . . . . . . . . 2573 1 4 . 1 1 5 5 VAL N N 15 125.1 . . 1 . . . . . . . . 2573 1 5 . 1 1 6 6 LYS N N 15 131.7 . . 1 . . . . . . . . 2573 1 6 . 1 1 7 7 THR N N 15 119.5 . . 1 . . . . . . . . 2573 1 7 . 1 1 8 8 LEU N N 15 125.3 . . 1 . . . . . . . . 2573 1 8 . 1 1 9 9 THR N N 15 109.8 . . 1 . . . . . . . . 2573 1 9 . 1 1 10 10 GLY N N 15 113.1 . . 1 . . . . . . . . 2573 1 10 . 1 1 11 11 LYS N N 15 112.5 . . 1 . . . . . . . . 2573 1 11 . 1 1 12 12 THR N N 15 124.5 . . 1 . . . . . . . . 2573 1 12 . 1 1 13 13 ILE N N 15 131.6 . . 1 . . . . . . . . 2573 1 13 . 1 1 14 14 THR N N 15 125.8 . . 1 . . . . . . . . 2573 1 14 . 1 1 15 15 LEU N N 15 129.1 . . 1 . . . . . . . . 2573 1 15 . 1 1 16 16 GLU N N 15 126.4 . . 1 . . . . . . . . 2573 1 16 . 1 1 17 17 VAL N N 15 121.5 . . 1 . . . . . . . . 2573 1 17 . 1 1 18 18 GLU N N 15 122.7 . . 1 . . . . . . . . 2573 1 18 . 1 1 20 20 SER N N 15 125.8 . . 1 . . . . . . . . 2573 1 19 . 1 1 21 21 ASP N N 15 127.3 . . 1 . . . . . . . . 2573 1 20 . 1 1 22 22 THR N N 15 112.2 . . 1 . . . . . . . . 2573 1 21 . 1 1 23 23 ILE N N 15 125.1 . . 1 . . . . . . . . 2573 1 22 . 1 1 25 25 ASN N N 15 123.5 . . 1 . . . . . . . . 2573 1 23 . 1 1 26 26 VAL N N 15 125.9 . . 1 . . . . . . . . 2573 1 24 . 1 1 27 27 LYS N N 15 122.6 . . 1 . . . . . . . . 2573 1 25 . 1 1 28 28 ALA N N 15 127 . . 1 . . . . . . . . 2573 1 26 . 1 1 29 29 LYS N N 15 121.4 . . 1 . . . . . . . . 2573 1 27 . 1 1 30 30 ILE N N 15 125.1 . . 1 . . . . . . . . 2573 1 28 . 1 1 31 31 GLN N N 15 127.6 . . 1 . . . . . . . . 2573 1 29 . 1 1 32 32 ASP N N 15 123.8 . . 1 . . . . . . . . 2573 1 30 . 1 1 33 33 LYS N N 15 119.6 . . 1 . . . . . . . . 2573 1 31 . 1 1 34 34 GLU N N 15 118.2 . . 1 . . . . . . . . 2573 1 32 . 1 1 35 35 GLY N N 15 112.8 . . 1 . . . . . . . . 2573 1 33 . 1 1 36 36 ILE N N 15 124.2 . . 1 . . . . . . . . 2573 1 34 . 1 1 39 39 ASP N N 15 117.4 . . 1 . . . . . . . . 2573 1 35 . 1 1 40 40 LEU N N 15 120.9 . . 1 . . . . . . . . 2573 1 36 . 1 1 41 41 GLN N N 15 121.1 . . 1 . . . . . . . . 2573 1 37 . 1 1 42 42 ARG N N 15 127 . . 1 . . . . . . . . 2573 1 38 . 1 1 43 43 LEU N N 15 128.3 . . 1 . . . . . . . . 2573 1 39 . 1 1 44 44 ILE N N 15 126 . . 1 . . . . . . . . 2573 1 40 . 1 1 45 45 PHE N N 15 129.4 . . 1 . . . . . . . . 2573 1 41 . 1 1 46 46 ALA N N 15 136.8 . . 1 . . . . . . . . 2573 1 42 . 1 1 47 47 GLY N N 15 106.5 . . 1 . . . . . . . . 2573 1 43 . 1 1 48 48 LYS N N 15 125.9 . . 1 . . . . . . . . 2573 1 44 . 1 1 49 49 GLN N N 15 126.7 . . 1 . . . . . . . . 2573 1 45 . 1 1 50 50 LEU N N 15 129.8 . . 1 . . . . . . . . 2573 1 46 . 1 1 51 51 GLU N N 15 127 . . 1 . . . . . . . . 2573 1 47 . 1 1 52 52 ASP N N 15 123.9 . . 1 . . . . . . . . 2573 1 48 . 1 1 54 54 ARG N N 15 123 . . 1 . . . . . . . . 2573 1 49 . 1 1 55 55 THR N N 15 112.9 . . 1 . . . . . . . . 2573 1 50 . 1 1 56 56 LEU N N 15 122.1 . . 1 . . . . . . . . 2573 1 51 . 1 1 57 57 SER N N 15 117.1 . . 1 . . . . . . . . 2573 1 52 . 1 1 58 58 ASP N N 15 128 . . 1 . . . . . . . . 2573 1 53 . 1 1 59 59 TYR N N 15 119.6 . . 1 . . . . . . . . 2573 1 54 . 1 1 60 60 ASN N N 15 120.2 . . 1 . . . . . . . . 2573 1 55 . 1 1 61 61 ILE N N 15 122.6 . . 1 . . . . . . . . 2573 1 56 . 1 1 62 62 GLN N N 15 129.1 . . 1 . . . . . . . . 2573 1 57 . 1 1 63 63 LYS N N 15 124.5 . . 1 . . . . . . . . 2573 1 58 . 1 1 64 64 GLY N N 15 118.3 . . 1 . . . . . . . . 2573 1 59 . 1 1 65 65 SER N N 15 118.9 . . 1 . . . . . . . . 2573 1 60 . 1 1 66 66 THR N N 15 121.3 . . 1 . . . . . . . . 2573 1 61 . 1 1 67 67 LEU N N 15 131.5 . . 1 . . . . . . . . 2573 1 62 . 1 1 68 68 HIS N N 15 123.6 . . 1 . . . . . . . . 2573 1 63 . 1 1 69 69 LEU N N 15 128.3 . . 1 . . . . . . . . 2573 1 64 . 1 1 70 70 VAL N N 15 130.8 . . 1 . . . . . . . . 2573 1 65 . 1 1 71 71 LEU N N 15 127 . . 1 . . . . . . . . 2573 1 66 . 1 1 72 72 ARG N N 15 127.7 . . 1 . . . . . . . . 2573 1 67 . 1 1 73 73 LEU N N 15 128.5 . . 1 . . . . . . . . 2573 1 68 . 1 1 74 74 ARG N N 15 125.9 . . 1 . . . . . . . . 2573 1 69 . 1 1 75 75 GLY N N 15 115 . . 1 . . . . . . . . 2573 1 70 . 1 1 76 76 GLY N N 15 118.9 . . 1 . . . . . . . . 2573 1 stop_ save_