################################### # 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 11515 _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 '3D CBCA(CO)NH' . . . 11515 1 2 '3D HNCACB' . . . 11515 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 GLU H H 1 8.626 . . 1 . . . . 1 GLU H . 11515 1 2 . 1 1 1 1 GLU N N 15 123.521 . . 1 . . . . 1 GLU N . 11515 1 3 . 1 1 2 2 GLN H H 1 8.412 . . 1 . . . . 2 GLN H . 11515 1 4 . 1 1 2 2 GLN N N 15 122.396 . . 1 . . . . 2 GLN N . 11515 1 5 . 1 1 3 3 LEU H H 1 8.195 . . 1 . . . . 3 LEU H . 11515 1 6 . 1 1 3 3 LEU N N 15 123.698 . . 1 . . . . 3 LEU N . 11515 1 7 . 1 1 4 4 THR H H 1 7.999 . . 1 . . . . 4 THR H . 11515 1 8 . 1 1 4 4 THR N N 15 114.366 . . 1 . . . . 4 THR N . 11515 1 9 . 1 1 15 15 LEU H H 1 8.150 . . 1 . . . . 15 LEU H . 11515 1 10 . 1 1 15 15 LEU N N 15 122.813 . . 1 . . . . 15 LEU N . 11515 1 11 . 1 1 16 16 LYS H H 1 8.091 . . 1 . . . . 16 LYS H . 11515 1 12 . 1 1 16 16 LYS N N 15 121.168 . . 1 . . . . 16 LYS N . 11515 1 13 . 1 1 17 17 ASP H H 1 8.201 . . 1 . . . . 17 ASP H . 11515 1 14 . 1 1 17 17 ASP N N 15 119.318 . . 1 . . . . 17 ASP N . 11515 1 15 . 1 1 18 18 TYR H H 1 7.735 . . 1 . . . . 18 TYR H . 11515 1 16 . 1 1 18 18 TYR N N 15 118.598 . . 1 . . . . 18 TYR N . 11515 1 17 . 1 1 19 19 GLY H H 1 8.166 . . 1 . . . . 19 GLY H . 11515 1 18 . 1 1 19 19 GLY N N 15 109.995 . . 1 . . . . 19 GLY N . 11515 1 19 . 1 1 20 20 GLY H H 1 7.824 . . 1 . . . . 20 GLY H . 11515 1 20 . 1 1 20 20 GLY N N 15 107.657 . . 1 . . . . 20 GLY N . 11515 1 21 . 1 1 21 21 VAL H H 1 7.651 . . 1 . . . . 21 VAL H . 11515 1 22 . 1 1 21 21 VAL N N 15 118.016 . . 1 . . . . 21 VAL N . 11515 1 23 . 1 1 31 31 PHE H H 1 8.183 . . 1 . . . . 31 PHE H . 11515 1 24 . 1 1 31 31 PHE N N 15 121.991 . . 1 . . . . 31 PHE N . 11515 1 25 . 1 1 34 34 SER H H 1 8.105 . . 1 . . . . 34 SER H . 11515 1 26 . 1 1 34 34 SER N N 15 117.536 . . 1 . . . . 34 SER N . 11515 1 27 . 1 1 35 35 GLY H H 1 8.047 . . 1 . . . . 35 GLY H . 11515 1 28 . 1 1 35 35 GLY N N 15 109.269 . . 1 . . . . 35 GLY N . 11515 1 29 . 1 1 36 36 TYR H H 1 7.721 . . 1 . . . . 36 TYR H . 11515 1 30 . 1 1 36 36 TYR N N 15 120.928 . . 1 . . . . 36 TYR N . 11515 1 31 . 1 1 37 37 ASP H H 1 8.178 . . 1 . . . . 37 ASP H . 11515 1 32 . 1 1 37 37 ASP N N 15 120.089 . . 1 . . . . 37 ASP N . 11515 1 33 . 1 1 38 38 THR H H 1 7.897 . . 1 . . . . 38 THR H . 11515 1 34 . 1 1 38 38 THR N N 15 113.921 . . 1 . . . . 38 THR N . 11515 1 35 . 1 1 39 39 GLN H H 1 7.843 . . 1 . . . . 39 GLN H . 11515 1 36 . 1 1 39 39 GLN N N 15 122.196 . . 1 . . . . 39 GLN N . 11515 1 37 . 1 1 40 40 ALA H H 1 7.792 . . 1 . . . . 40 ALA H . 11515 1 38 . 1 1 40 40 ALA N N 15 124.372 . . 1 . . . . 40 ALA N . 11515 1 39 . 1 1 41 41 ILE H H 1 7.739 . . 1 . . . . 41 ILE H . 11515 1 40 . 1 1 41 41 ILE N N 15 121.271 . . 1 . . . . 41 ILE N . 11515 1 41 . 1 1 42 42 VAL H H 1 7.916 . . 1 . . . . 42 VAL H . 11515 1 42 . 1 1 42 42 VAL N N 15 123.464 . . 1 . . . . 42 VAL N . 11515 1 43 . 1 1 43 43 GLN H H 1 8.265 . . 1 . . . . 43 GLN H . 11515 1 44 . 1 1 43 43 GLN N N 15 122.333 . . 1 . . . . 43 GLN N . 11515 1 45 . 1 1 45 45 ASN H H 1 8.270 . . 1 . . . . 45 ASN H . 11515 1 46 . 1 1 45 45 ASN N N 15 119.078 . . 1 . . . . 45 ASN N . 11515 1 47 . 1 1 46 46 ASP H H 1 8.276 . . 1 . . . . 46 ASP H . 11515 1 48 . 1 1 46 46 ASP N N 15 118.872 . . 1 . . . . 46 ASP N . 11515 1 49 . 1 1 47 47 SER H H 1 8.116 . . 1 . . . . 47 SER H . 11515 1 50 . 1 1 47 47 SER N N 15 115.583 . . 1 . . . . 47 SER N . 11515 1 51 . 1 1 48 48 THR H H 1 7.965 . . 1 . . . . 48 THR H . 11515 1 52 . 1 1 48 48 THR N N 15 115.000 . . 1 . . . . 48 THR N . 11515 1 53 . 1 1 50 50 TYR H H 1 7.735 . . 1 . . . . 50 TYR H . 11515 1 54 . 1 1 50 50 TYR N N 15 118.598 . . 1 . . . . 50 TYR N . 11515 1 55 . 1 1 51 51 GLY H H 1 8.034 . . 1 . . . . 51 GLY H . 11515 1 56 . 1 1 51 51 GLY N N 15 108.678 . . 1 . . . . 51 GLY N . 11515 1 57 . 1 1 53 53 PHE H H 1 8.029 . . 1 . . . . 53 PHE H . 11515 1 58 . 1 1 53 53 PHE N N 15 119.592 . . 1 . . . . 53 PHE N . 11515 1 59 . 1 1 54 54 GLN H H 1 7.991 . . 1 . . . . 54 GLN H . 11515 1 60 . 1 1 54 54 GLN N N 15 120.209 . . 1 . . . . 54 GLN N . 11515 1 61 . 1 1 64 64 ASP H H 1 8.241 . . 1 . . . . 64 ASP H . 11515 1 62 . 1 1 64 64 ASP N N 15 118.684 . . 1 . . . . 64 ASP N . 11515 1 63 . 1 1 65 65 GLN H H 1 7.850 . . 1 . . . . 65 GLN H . 11515 1 64 . 1 1 65 65 GLN N N 15 119.626 . . 1 . . . . 65 GLN N . 11515 1 65 . 1 1 68 68 HIS H H 1 8.338 . . 1 . . . . 68 HIS H . 11515 1 66 . 1 1 68 68 HIS N N 15 115.826 . . 1 . . . . 68 HIS N . 11515 1 67 . 1 1 69 69 SER H H 1 7.772 . . 1 . . . . 69 SER H . 11515 1 68 . 1 1 69 69 SER N N 15 115.035 . . 1 . . . . 69 SER N . 11515 1 69 . 1 1 70 70 ARG H H 1 8.133 . . 1 . . . . 70 ARG H . 11515 1 70 . 1 1 70 70 ARG N N 15 117.211 . . 1 . . . . 70 ARG N . 11515 1 71 . 1 1 76 76 SER H H 1 8.050 . . 1 . . . . 76 SER H . 11515 1 72 . 1 1 76 76 SER N N 15 117.879 . . 1 . . . . 76 SER N . 11515 1 73 . 1 1 83 83 ASP H H 1 7.920 . . 1 . . . . 83 ASP H . 11515 1 74 . 1 1 83 83 ASP N N 15 117.330 . . 1 . . . . 83 ASP N . 11515 1 75 . 1 1 84 84 ASP H H 1 7.920 . . 1 . . . . 84 ASP H . 11515 1 76 . 1 1 84 84 ASP N N 15 117.330 . . 1 . . . . 84 ASP N . 11515 1 77 . 1 1 100 100 GLY H H 1 8.004 . . 1 . . . . 100 GLY H . 11515 1 78 . 1 1 100 100 GLY N N 15 109.672 . . 1 . . . . 100 GLY N . 11515 1 79 . 1 1 123 123 LEU H H 1 7.892 . . 1 . . . . 123 LEU H . 11515 1 80 . 1 1 123 123 LEU N N 15 124.561 . . 1 . . . . 123 LEU N . 11515 1 stop_ save_