################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000756 _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 $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000756 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000756 1 3 '1D 13C' 1 $sample_1 bmse000756 1 4 '1D DEPT90' 1 $sample_1 bmse000756 1 5 '1D DEPT135' 1 $sample_1 bmse000756 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000756 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000756 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000756 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000756 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C16 C 13 144.095 4 C4 bmse000756 1 2 1 1 1 C16 C 13 143.902 4 C4 bmse000756 1 3 1 1 1 C16 C 13 140.641 4 C4 bmse000756 1 4 1 1 1 C16 C 13 137.294 4 C4 bmse000756 1 5 1 1 1 C16 C 13 137.099 4 C4 bmse000756 1 6 1 1 1 C16 C 13 133.101 4 C4 bmse000756 1 7 1 1 1 C16 C 13 122.690 4 C4 bmse000756 1 8 1 1 1 C13 C 13 144.095 4 C5 bmse000756 1 9 1 1 1 C13 C 13 143.902 4 C5 bmse000756 1 10 1 1 1 C13 C 13 140.641 4 C5 bmse000756 1 11 1 1 1 C13 C 13 137.294 4 C5 bmse000756 1 12 1 1 1 C13 C 13 137.099 4 C5 bmse000756 1 13 1 1 1 C13 C 13 133.101 4 C5 bmse000756 1 14 1 1 1 C13 C 13 122.690 4 C5 bmse000756 1 15 1 1 1 C12 C 13 144.095 4 C6 bmse000756 1 16 1 1 1 C12 C 13 143.902 4 C6 bmse000756 1 17 1 1 1 C12 C 13 140.641 4 C6 bmse000756 1 18 1 1 1 C12 C 13 137.294 4 C6 bmse000756 1 19 1 1 1 C12 C 13 137.099 4 C6 bmse000756 1 20 1 1 1 C12 C 13 133.101 4 C6 bmse000756 1 21 1 1 1 C12 C 13 122.690 4 C6 bmse000756 1 22 1 1 1 C11 C 13 144.095 4 C7 bmse000756 1 23 1 1 1 C11 C 13 143.902 4 C7 bmse000756 1 24 1 1 1 C11 C 13 140.641 4 C7 bmse000756 1 25 1 1 1 C11 C 13 137.294 4 C7 bmse000756 1 26 1 1 1 C11 C 13 137.099 4 C7 bmse000756 1 27 1 1 1 C11 C 13 133.101 4 C7 bmse000756 1 28 1 1 1 C11 C 13 122.690 4 C7 bmse000756 1 29 1 1 1 C10 C 13 144.095 4 C8 bmse000756 1 30 1 1 1 C10 C 13 143.902 4 C8 bmse000756 1 31 1 1 1 C10 C 13 140.641 4 C8 bmse000756 1 32 1 1 1 C10 C 13 137.294 4 C8 bmse000756 1 33 1 1 1 C10 C 13 137.099 4 C8 bmse000756 1 34 1 1 1 C10 C 13 133.101 4 C8 bmse000756 1 35 1 1 1 C10 C 13 122.690 4 C8 bmse000756 1 36 1 1 1 C14 C 13 144.095 4 C9 bmse000756 1 37 1 1 1 C14 C 13 143.902 4 C9 bmse000756 1 38 1 1 1 C14 C 13 140.641 4 C9 bmse000756 1 39 1 1 1 C14 C 13 137.294 4 C9 bmse000756 1 40 1 1 1 C14 C 13 137.099 4 C9 bmse000756 1 41 1 1 1 C14 C 13 133.101 4 C9 bmse000756 1 42 1 1 1 C14 C 13 122.690 4 C9 bmse000756 1 43 1 1 1 C8 C 13 122.690 4 C10 bmse000756 1 44 1 1 1 C8 C 13 121.869 4 C10 bmse000756 1 45 1 1 1 C8 C 13 121.325 4 C10 bmse000756 1 46 1 1 1 C8 C 13 118.082 4 C10 bmse000756 1 47 1 1 1 C8 C 13 131.573 4 C10 bmse000756 1 48 1 1 1 C8 C 13 129.612 4 C10 bmse000756 1 49 1 1 1 C8 C 13 128.318 4 C10 bmse000756 1 50 1 1 1 C8 C 13 127.289 4 C10 bmse000756 1 51 1 1 1 C8 C 13 127.633 4 C10 bmse000756 1 52 1 1 1 C15 C 13 144.095 4 C11 bmse000756 1 53 1 1 1 C15 C 13 143.902 4 C11 bmse000756 1 54 1 1 1 C15 C 13 140.641 4 C11 bmse000756 1 55 1 1 1 C15 C 13 137.294 4 C11 bmse000756 1 56 1 1 1 C15 C 13 137.099 4 C11 bmse000756 1 57 1 1 1 C15 C 13 133.101 4 C11 bmse000756 1 58 1 1 1 C15 C 13 122.690 4 C11 bmse000756 1 59 1 1 1 C6 C 13 122.690 4 C12 bmse000756 1 60 1 1 1 C6 C 13 121.869 4 C12 bmse000756 1 61 1 1 1 C6 C 13 121.325 4 C12 bmse000756 1 62 1 1 1 C6 C 13 118.082 4 C12 bmse000756 1 63 1 1 1 C6 C 13 131.573 4 C12 bmse000756 1 64 1 1 1 C6 C 13 129.612 4 C12 bmse000756 1 65 1 1 1 C6 C 13 128.318 4 C12 bmse000756 1 66 1 1 1 C6 C 13 127.289 4 C12 bmse000756 1 67 1 1 1 C6 C 13 127.633 4 C12 bmse000756 1 68 1 1 1 C7 C 13 122.690 4 C13 bmse000756 1 69 1 1 1 C7 C 13 121.869 4 C13 bmse000756 1 70 1 1 1 C7 C 13 121.325 4 C13 bmse000756 1 71 1 1 1 C7 C 13 118.082 4 C13 bmse000756 1 72 1 1 1 C7 C 13 131.573 4 C13 bmse000756 1 73 1 1 1 C7 C 13 129.612 4 C13 bmse000756 1 74 1 1 1 C7 C 13 128.318 4 C13 bmse000756 1 75 1 1 1 C7 C 13 127.289 4 C13 bmse000756 1 76 1 1 1 C7 C 13 127.633 4 C13 bmse000756 1 77 1 1 1 C5 C 13 122.690 4 C14 bmse000756 1 78 1 1 1 C5 C 13 121.869 4 C14 bmse000756 1 79 1 1 1 C5 C 13 121.325 4 C14 bmse000756 1 80 1 1 1 C5 C 13 118.082 4 C14 bmse000756 1 81 1 1 1 C5 C 13 131.573 4 C14 bmse000756 1 82 1 1 1 C5 C 13 129.612 4 C14 bmse000756 1 83 1 1 1 C5 C 13 128.318 4 C14 bmse000756 1 84 1 1 1 C5 C 13 127.289 4 C14 bmse000756 1 85 1 1 1 C5 C 13 127.633 4 C14 bmse000756 1 86 1 1 1 C4 C 13 122.690 4 C15 bmse000756 1 87 1 1 1 C4 C 13 121.869 4 C15 bmse000756 1 88 1 1 1 C4 C 13 121.325 4 C15 bmse000756 1 89 1 1 1 C4 C 13 118.082 4 C15 bmse000756 1 90 1 1 1 C4 C 13 131.573 4 C15 bmse000756 1 91 1 1 1 C4 C 13 129.612 4 C15 bmse000756 1 92 1 1 1 C4 C 13 128.318 4 C15 bmse000756 1 93 1 1 1 C4 C 13 127.289 4 C15 bmse000756 1 94 1 1 1 C4 C 13 127.633 4 C15 bmse000756 1 95 1 1 1 C9 C 13 122.690 4 C16 bmse000756 1 96 1 1 1 C9 C 13 121.869 4 C16 bmse000756 1 97 1 1 1 C9 C 13 121.325 4 C16 bmse000756 1 98 1 1 1 C9 C 13 118.082 4 C16 bmse000756 1 99 1 1 1 C9 C 13 131.573 4 C16 bmse000756 1 100 1 1 1 C9 C 13 129.612 4 C16 bmse000756 1 101 1 1 1 C9 C 13 128.318 4 C16 bmse000756 1 102 1 1 1 C9 C 13 127.289 4 C16 bmse000756 1 103 1 1 1 C9 C 13 127.633 4 C16 bmse000756 1 104 1 1 1 C3 C 13 122.690 4 C17 bmse000756 1 105 1 1 1 C3 C 13 121.869 4 C17 bmse000756 1 106 1 1 1 C3 C 13 121.325 4 C17 bmse000756 1 107 1 1 1 C3 C 13 118.082 4 C17 bmse000756 1 108 1 1 1 C3 C 13 131.573 4 C17 bmse000756 1 109 1 1 1 C3 C 13 129.612 4 C17 bmse000756 1 110 1 1 1 C3 C 13 128.318 4 C17 bmse000756 1 111 1 1 1 C3 C 13 127.289 4 C17 bmse000756 1 112 1 1 1 C3 C 13 127.633 4 C17 bmse000756 1 113 1 1 1 C2 C 13 122.690 4 C18 bmse000756 1 114 1 1 1 C2 C 13 121.869 4 C18 bmse000756 1 115 1 1 1 C2 C 13 121.325 4 C18 bmse000756 1 116 1 1 1 C2 C 13 118.082 4 C18 bmse000756 1 117 1 1 1 C2 C 13 131.573 4 C18 bmse000756 1 118 1 1 1 C2 C 13 129.612 4 C18 bmse000756 1 119 1 1 1 C2 C 13 128.318 4 C18 bmse000756 1 120 1 1 1 C2 C 13 127.289 4 C18 bmse000756 1 121 1 1 1 C2 C 13 127.633 4 C18 bmse000756 1 122 1 1 1 C1 C 13 122.690 4 C19 bmse000756 1 123 1 1 1 C1 C 13 121.869 4 C19 bmse000756 1 124 1 1 1 C1 C 13 121.325 4 C19 bmse000756 1 125 1 1 1 C1 C 13 118.082 4 C19 bmse000756 1 126 1 1 1 C1 C 13 131.573 4 C19 bmse000756 1 127 1 1 1 C1 C 13 129.612 4 C19 bmse000756 1 128 1 1 1 C1 C 13 128.318 4 C19 bmse000756 1 129 1 1 1 C1 C 13 127.289 4 C19 bmse000756 1 130 1 1 1 C1 C 13 127.633 4 C19 bmse000756 1 131 1 1 1 H27 H 1 8.577 4 H20 bmse000756 1 132 1 1 1 H27 H 1 8.499 4 H20 bmse000756 1 133 1 1 1 H27 H 1 7.817 4 H20 bmse000756 1 134 1 1 1 H27 H 1 7.706 4 H20 bmse000756 1 135 1 1 1 H27 H 1 7.392 4 H20 bmse000756 1 136 1 1 1 H25 H 1 8.577 4 H21 bmse000756 1 137 1 1 1 H25 H 1 8.499 4 H21 bmse000756 1 138 1 1 1 H25 H 1 7.817 4 H21 bmse000756 1 139 1 1 1 H25 H 1 7.706 4 H21 bmse000756 1 140 1 1 1 H25 H 1 7.392 4 H21 bmse000756 1 141 1 1 1 H26 H 1 8.577 4 H22 bmse000756 1 142 1 1 1 H26 H 1 8.499 4 H22 bmse000756 1 143 1 1 1 H26 H 1 7.817 4 H22 bmse000756 1 144 1 1 1 H26 H 1 7.706 4 H22 bmse000756 1 145 1 1 1 H26 H 1 7.392 4 H22 bmse000756 1 146 1 1 1 H24 H 1 8.577 4 H23 bmse000756 1 147 1 1 1 H24 H 1 8.499 4 H23 bmse000756 1 148 1 1 1 H24 H 1 7.817 4 H23 bmse000756 1 149 1 1 1 H24 H 1 7.706 4 H23 bmse000756 1 150 1 1 1 H24 H 1 7.392 4 H23 bmse000756 1 151 1 1 1 H23 H 1 8.577 4 H24 bmse000756 1 152 1 1 1 H23 H 1 8.499 4 H24 bmse000756 1 153 1 1 1 H23 H 1 7.817 4 H24 bmse000756 1 154 1 1 1 H23 H 1 7.706 4 H24 bmse000756 1 155 1 1 1 H23 H 1 7.392 4 H24 bmse000756 1 156 1 1 1 H28 H 1 8.577 4 H25 bmse000756 1 157 1 1 1 H28 H 1 8.499 4 H25 bmse000756 1 158 1 1 1 H28 H 1 7.817 4 H25 bmse000756 1 159 1 1 1 H28 H 1 7.706 4 H25 bmse000756 1 160 1 1 1 H28 H 1 7.392 4 H25 bmse000756 1 161 1 1 1 H22 H 1 8.577 4 H26 bmse000756 1 162 1 1 1 H22 H 1 8.499 4 H26 bmse000756 1 163 1 1 1 H22 H 1 7.817 4 H26 bmse000756 1 164 1 1 1 H22 H 1 7.706 4 H26 bmse000756 1 165 1 1 1 H22 H 1 7.392 4 H26 bmse000756 1 166 1 1 1 H21 H 1 8.577 4 H27 bmse000756 1 167 1 1 1 H21 H 1 8.499 4 H27 bmse000756 1 168 1 1 1 H21 H 1 7.817 4 H27 bmse000756 1 169 1 1 1 H21 H 1 7.706 4 H27 bmse000756 1 170 1 1 1 H21 H 1 7.392 4 H27 bmse000756 1 171 1 1 1 H20 H 1 8.577 4 H28 bmse000756 1 172 1 1 1 H20 H 1 8.499 4 H28 bmse000756 1 173 1 1 1 H20 H 1 7.817 4 H28 bmse000756 1 174 1 1 1 H20 H 1 7.706 4 H28 bmse000756 1 175 1 1 1 H20 H 1 7.392 4 H28 bmse000756 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000756 1 1 8 bmse000756 1 1 15 bmse000756 1 1 22 bmse000756 1 1 29 bmse000756 1 1 36 bmse000756 1 1 52 bmse000756 1 2 2 bmse000756 1 2 9 bmse000756 1 2 16 bmse000756 1 2 23 bmse000756 1 2 30 bmse000756 1 2 37 bmse000756 1 2 53 bmse000756 1 3 3 bmse000756 1 3 10 bmse000756 1 3 17 bmse000756 1 3 24 bmse000756 1 3 31 bmse000756 1 3 38 bmse000756 1 3 54 bmse000756 1 4 4 bmse000756 1 4 11 bmse000756 1 4 18 bmse000756 1 4 25 bmse000756 1 4 32 bmse000756 1 4 39 bmse000756 1 4 55 bmse000756 1 5 5 bmse000756 1 5 12 bmse000756 1 5 19 bmse000756 1 5 26 bmse000756 1 5 33 bmse000756 1 5 40 bmse000756 1 5 56 bmse000756 1 6 6 bmse000756 1 6 13 bmse000756 1 6 20 bmse000756 1 6 27 bmse000756 1 6 34 bmse000756 1 6 41 bmse000756 1 6 57 bmse000756 1 7 7 bmse000756 1 7 14 bmse000756 1 7 21 bmse000756 1 7 28 bmse000756 1 7 35 bmse000756 1 7 42 bmse000756 1 7 43 bmse000756 1 7 58 bmse000756 1 7 59 bmse000756 1 7 68 bmse000756 1 7 77 bmse000756 1 7 86 bmse000756 1 7 95 bmse000756 1 7 104 bmse000756 1 7 113 bmse000756 1 7 122 bmse000756 1 8 44 bmse000756 1 8 60 bmse000756 1 8 69 bmse000756 1 8 78 bmse000756 1 8 87 bmse000756 1 8 96 bmse000756 1 8 105 bmse000756 1 8 114 bmse000756 1 8 123 bmse000756 1 9 45 bmse000756 1 9 61 bmse000756 1 9 70 bmse000756 1 9 79 bmse000756 1 9 88 bmse000756 1 9 97 bmse000756 1 9 106 bmse000756 1 9 115 bmse000756 1 9 124 bmse000756 1 10 46 bmse000756 1 10 62 bmse000756 1 10 71 bmse000756 1 10 80 bmse000756 1 10 89 bmse000756 1 10 98 bmse000756 1 10 107 bmse000756 1 10 116 bmse000756 1 10 125 bmse000756 1 11 47 bmse000756 1 11 63 bmse000756 1 11 72 bmse000756 1 11 81 bmse000756 1 11 90 bmse000756 1 11 99 bmse000756 1 11 108 bmse000756 1 11 117 bmse000756 1 11 126 bmse000756 1 12 48 bmse000756 1 12 64 bmse000756 1 12 73 bmse000756 1 12 82 bmse000756 1 12 91 bmse000756 1 12 100 bmse000756 1 12 109 bmse000756 1 12 118 bmse000756 1 12 127 bmse000756 1 13 49 bmse000756 1 13 65 bmse000756 1 13 74 bmse000756 1 13 83 bmse000756 1 13 92 bmse000756 1 13 101 bmse000756 1 13 110 bmse000756 1 13 119 bmse000756 1 13 128 bmse000756 1 14 50 bmse000756 1 14 66 bmse000756 1 14 75 bmse000756 1 14 84 bmse000756 1 14 93 bmse000756 1 14 102 bmse000756 1 14 111 bmse000756 1 14 120 bmse000756 1 14 129 bmse000756 1 15 51 bmse000756 1 15 67 bmse000756 1 15 76 bmse000756 1 15 85 bmse000756 1 15 94 bmse000756 1 15 103 bmse000756 1 15 112 bmse000756 1 15 121 bmse000756 1 15 130 bmse000756 1 16 131 bmse000756 1 16 136 bmse000756 1 16 141 bmse000756 1 16 146 bmse000756 1 16 151 bmse000756 1 16 156 bmse000756 1 16 161 bmse000756 1 16 166 bmse000756 1 16 171 bmse000756 1 17 132 bmse000756 1 17 137 bmse000756 1 17 142 bmse000756 1 17 147 bmse000756 1 17 152 bmse000756 1 17 157 bmse000756 1 17 162 bmse000756 1 17 167 bmse000756 1 17 172 bmse000756 1 18 133 bmse000756 1 18 138 bmse000756 1 18 143 bmse000756 1 18 148 bmse000756 1 18 153 bmse000756 1 18 158 bmse000756 1 18 163 bmse000756 1 18 168 bmse000756 1 18 173 bmse000756 1 19 134 bmse000756 1 19 139 bmse000756 1 19 144 bmse000756 1 19 149 bmse000756 1 19 154 bmse000756 1 19 159 bmse000756 1 19 164 bmse000756 1 19 169 bmse000756 1 19 174 bmse000756 1 20 135 bmse000756 1 20 140 bmse000756 1 20 145 bmse000756 1 20 150 bmse000756 1 20 155 bmse000756 1 20 160 bmse000756 1 20 165 bmse000756 1 20 170 bmse000756 1 20 175 bmse000756 1 stop_ save_