################################### # 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 1812 _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 . 1812 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 3 3 LYS N N 15 119.8 . . 1 . . . . . . . . 1812 1 2 . 1 1 4 4 ILE N N 15 120.7 . . 1 . . . . . . . . 1812 1 3 . 1 1 5 5 ILE N N 15 126.6 . . 1 . . . . . . . . 1812 1 4 . 1 1 6 6 HIS N N 15 126.4 . . 1 . . . . . . . . 1812 1 5 . 1 1 7 7 LEU N N 15 124.8 . . 1 . . . . . . . . 1812 1 6 . 1 1 8 8 THR N N 15 108.4 . . 1 . . . . . . . . 1812 1 7 . 1 1 9 9 ASP N N 15 120 . . 1 . . . . . . . . 1812 1 8 . 1 1 10 10 ASP N N 15 116.3 . . 1 . . . . . . . . 1812 1 9 . 1 1 11 11 SER N N 15 117.4 . . 1 . . . . . . . . 1812 1 10 . 1 1 12 12 PHE N N 15 125.5 . . 1 . . . . . . . . 1812 1 11 . 1 1 13 13 ASP N N 15 117.3 . . 1 . . . . . . . . 1812 1 12 . 1 1 14 14 THR N N 15 112.5 . . 1 . . . . . . . . 1812 1 13 . 1 1 15 15 ASP N N 15 118.7 . . 1 . . . . . . . . 1812 1 14 . 1 1 16 16 VAL N N 15 113.4 . . 1 . . . . . . . . 1812 1 15 . 1 1 17 17 LEU N N 15 116.4 . . 1 . . . . . . . . 1812 1 16 . 1 1 18 18 LYS N N 15 115.4 . . 1 . . . . . . . . 1812 1 17 . 1 1 19 19 ALA N N 15 122.6 . . 1 . . . . . . . . 1812 1 18 . 1 1 20 20 ASP N N 15 121.2 . . 1 . . . . . . . . 1812 1 19 . 1 1 21 21 GLY N N 15 108.7 . . 1 . . . . . . . . 1812 1 20 . 1 1 22 22 ALA N N 15 123.6 . . 1 . . . . . . . . 1812 1 21 . 1 1 23 23 ILE N N 15 123.8 . . 1 . . . . . . . . 1812 1 22 . 1 1 24 24 LEU N N 15 130.7 . . 1 . . . . . . . . 1812 1 23 . 1 1 25 25 VAL N N 15 126.7 . . 1 . . . . . . . . 1812 1 24 . 1 1 26 26 ASP N N 15 124.5 . . 1 . . . . . . . . 1812 1 25 . 1 1 27 27 PHE N N 15 129.2 . . 1 . . . . . . . . 1812 1 26 . 1 1 28 28 TRP N N 15 120 . . 1 . . . . . . . . 1812 1 27 . 1 1 29 29 ALA N N 15 118 . . 1 . . . . . . . . 1812 1 28 . 1 1 30 30 GLU N N 15 120.8 . . 1 . . . . . . . . 1812 1 29 . 1 1 31 31 TRP N N 15 111.3 . . 1 . . . . . . . . 1812 1 30 . 1 1 32 32 CYS N N 15 121.8 . . 1 . . . . . . . . 1812 1 31 . 1 1 33 33 GLY N N 15 120.1 . . 1 . . . . . . . . 1812 1 32 . 1 1 35 35 CYS N N 15 113.5 . . 1 . . . . . . . . 1812 1 33 . 1 1 36 36 LYS N N 15 121.1 . . 1 . . . . . . . . 1812 1 34 . 1 1 37 37 MET N N 15 117.2 . . 1 . . . . . . . . 1812 1 35 . 1 1 38 38 ILE N N 15 110.4 . . 1 . . . . . . . . 1812 1 36 . 1 1 39 39 ALA N N 15 125.3 . . 1 . . . . . . . . 1812 1 37 . 1 1 41 41 ILE N N 15 116.9 . . 1 . . . . . . . . 1812 1 38 . 1 1 42 42 LEU N N 15 119.6 . . 1 . . . . . . . . 1812 1 39 . 1 1 43 43 ASP N N 15 118.7 . . 1 . . . . . . . . 1812 1 40 . 1 1 44 44 GLU N N 15 118.4 . . 1 . . . . . . . . 1812 1 41 . 1 1 45 45 ILE N N 15 121.9 . . 1 . . . . . . . . 1812 1 42 . 1 1 46 46 ALA N N 15 122.5 . . 1 . . . . . . . . 1812 1 43 . 1 1 47 47 ASP N N 15 115.3 . . 1 . . . . . . . . 1812 1 44 . 1 1 48 48 GLU N N 15 120.6 . . 1 . . . . . . . . 1812 1 45 . 1 1 49 49 TYR N N 15 115.5 . . 1 . . . . . . . . 1812 1 46 . 1 1 50 50 GLN N N 15 121.5 . . 1 . . . . . . . . 1812 1 47 . 1 1 51 51 GLY N N 15 115.5 . . 1 . . . . . . . . 1812 1 48 . 1 1 52 52 LYS N N 15 118.2 . . 1 . . . . . . . . 1812 1 49 . 1 1 53 53 LEU N N 15 119.5 . . 1 . . . . . . . . 1812 1 50 . 1 1 54 54 THR N N 15 123.5 . . 1 . . . . . . . . 1812 1 51 . 1 1 55 55 VAL N N 15 129.9 . . 1 . . . . . . . . 1812 1 52 . 1 1 56 56 ALA N N 15 129.4 . . 1 . . . . . . . . 1812 1 53 . 1 1 57 57 LYS N N 15 118.4 . . 1 . . . . . . . . 1812 1 54 . 1 1 58 58 LEU N N 15 123.6 . . 1 . . . . . . . . 1812 1 55 . 1 1 59 59 ASN N N 15 126.8 . . 1 . . . . . . . . 1812 1 56 . 1 1 60 60 ILE N N 15 122.9 . . 1 . . . . . . . . 1812 1 57 . 1 1 61 61 ASP N N 15 122 . . 1 . . . . . . . . 1812 1 58 . 1 1 62 62 GLN N N 15 116.2 . . 1 . . . . . . . . 1812 1 59 . 1 1 63 63 ASN N N 15 116.5 . . 1 . . . . . . . . 1812 1 60 . 1 1 65 65 GLY N N 15 112.4 . . 1 . . . . . . . . 1812 1 61 . 1 1 66 66 THR N N 15 118.8 . . 1 . . . . . . . . 1812 1 62 . 1 1 67 67 ALA N N 15 124.2 . . 1 . . . . . . . . 1812 1 63 . 1 1 69 69 LYS N N 15 117.1 . . 1 . . . . . . . . 1812 1 64 . 1 1 70 70 TYR N N 15 114.7 . . 1 . . . . . . . . 1812 1 65 . 1 1 71 71 GLY N N 15 108.1 . . 1 . . . . . . . . 1812 1 66 . 1 1 72 72 ILE N N 15 119.2 . . 1 . . . . . . . . 1812 1 67 . 1 1 73 73 ARG N N 15 128.1 . . 1 . . . . . . . . 1812 1 68 . 1 1 74 74 GLY N N 15 108.5 . . 1 . . . . . . . . 1812 1 69 . 1 1 75 75 ILE N N 15 114.3 . . 1 . . . . . . . . 1812 1 70 . 1 1 77 77 THR N N 15 118.7 . . 1 . . . . . . . . 1812 1 71 . 1 1 78 78 LEU N N 15 127.2 . . 1 . . . . . . . . 1812 1 72 . 1 1 79 79 LEU N N 15 122.2 . . 1 . . . . . . . . 1812 1 73 . 1 1 80 80 LEU N N 15 125.4 . . 1 . . . . . . . . 1812 1 74 . 1 1 81 81 PHE N N 15 128.5 . . 1 . . . . . . . . 1812 1 75 . 1 1 82 82 LYS N N 15 117.5 . . 1 . . . . . . . . 1812 1 76 . 1 1 83 83 ASN N N 15 124.3 . . 1 . . . . . . . . 1812 1 77 . 1 1 84 84 GLY N N 15 104.5 . . 1 . . . . . . . . 1812 1 78 . 1 1 85 85 GLU N N 15 118.8 . . 1 . . . . . . . . 1812 1 79 . 1 1 86 86 VAL N N 15 123.1 . . 1 . . . . . . . . 1812 1 80 . 1 1 87 87 ALA N N 15 133.3 . . 1 . . . . . . . . 1812 1 81 . 1 1 88 88 ALA N N 15 117.4 . . 1 . . . . . . . . 1812 1 82 . 1 1 89 89 THR N N 15 115.4 . . 1 . . . . . . . . 1812 1 83 . 1 1 90 90 LYS N N 15 126.3 . . 1 . . . . . . . . 1812 1 84 . 1 1 91 91 VAL N N 15 125.5 . . 1 . . . . . . . . 1812 1 85 . 1 1 92 92 GLY N N 15 113.7 . . 1 . . . . . . . . 1812 1 86 . 1 1 93 93 ALA N N 15 118.5 . . 1 . . . . . . . . 1812 1 87 . 1 1 94 94 LEU N N 15 119.8 . . 1 . . . . . . . . 1812 1 88 . 1 1 95 95 SER N N 15 120.7 . . 1 . . . . . . . . 1812 1 89 . 1 1 96 96 LYS N N 15 121.7 . . 1 . . . . . . . . 1812 1 90 . 1 1 97 97 GLY N N 15 105.5 . . 1 . . . . . . . . 1812 1 91 . 1 1 98 98 GLN N N 15 120.8 . . 1 . . . . . . . . 1812 1 92 . 1 1 99 99 LEU N N 15 123.5 . . 1 . . . . . . . . 1812 1 93 . 1 1 100 100 LYS N N 15 119.8 . . 1 . . . . . . . . 1812 1 94 . 1 1 101 101 GLU N N 15 117.9 . . 1 . . . . . . . . 1812 1 95 . 1 1 102 102 PHE N N 15 120.3 . . 1 . . . . . . . . 1812 1 96 . 1 1 103 103 LEU N N 15 121.1 . . 1 . . . . . . . . 1812 1 97 . 1 1 104 104 ASP N N 15 120.1 . . 1 . . . . . . . . 1812 1 98 . 1 1 105 105 ALA N N 15 118.5 . . 1 . . . . . . . . 1812 1 99 . 1 1 106 106 ASN N N 15 113.3 . . 1 . . . . . . . . 1812 1 100 . 1 1 107 107 LEU N N 15 121.1 . . 1 . . . . . . . . 1812 1 101 . 1 1 108 108 ALA N N 15 128.8 . . 1 . . . . . . . . 1812 1 stop_ save_