################################### # 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 bmse000753 _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 bmse000753 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000753 1 3 '1D 13C' 1 $sample_1 bmse000753 1 4 '1D DEPT90' 1 $sample_1 bmse000753 1 5 '1D DEPT135' 1 $sample_1 bmse000753 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000753 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000753 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000753 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 bmse000753 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 C7 C 13 31.918 4 C3 bmse000753 1 2 1 1 1 C7 C 13 29.671 4 C3 bmse000753 1 3 1 1 1 C7 C 13 29.635 4 C3 bmse000753 1 4 1 1 1 C7 C 13 29.614 4 C3 bmse000753 1 5 1 1 1 C7 C 13 29.499 4 C3 bmse000753 1 6 1 1 1 C7 C 13 29.357 4 C3 bmse000753 1 7 1 1 1 C7 C 13 26.080 4 C3 bmse000753 1 8 1 1 1 C7 C 13 22.693 4 C3 bmse000753 1 9 1 1 1 C6 C 13 31.918 4 C4 bmse000753 1 10 1 1 1 C6 C 13 29.671 4 C4 bmse000753 1 11 1 1 1 C6 C 13 29.635 4 C4 bmse000753 1 12 1 1 1 C6 C 13 29.614 4 C4 bmse000753 1 13 1 1 1 C6 C 13 29.499 4 C4 bmse000753 1 14 1 1 1 C6 C 13 29.357 4 C4 bmse000753 1 15 1 1 1 C6 C 13 26.080 4 C4 bmse000753 1 16 1 1 1 C6 C 13 22.693 4 C4 bmse000753 1 17 1 1 1 C8 C 13 31.918 4 C5 bmse000753 1 18 1 1 1 C8 C 13 29.671 4 C5 bmse000753 1 19 1 1 1 C8 C 13 29.635 4 C5 bmse000753 1 20 1 1 1 C8 C 13 29.614 4 C5 bmse000753 1 21 1 1 1 C8 C 13 29.499 4 C5 bmse000753 1 22 1 1 1 C8 C 13 29.357 4 C5 bmse000753 1 23 1 1 1 C8 C 13 26.080 4 C5 bmse000753 1 24 1 1 1 C8 C 13 22.693 4 C5 bmse000753 1 25 1 1 1 C5 C 13 31.918 4 C6 bmse000753 1 26 1 1 1 C5 C 13 29.671 4 C6 bmse000753 1 27 1 1 1 C5 C 13 29.635 4 C6 bmse000753 1 28 1 1 1 C5 C 13 29.614 4 C6 bmse000753 1 29 1 1 1 C5 C 13 29.499 4 C6 bmse000753 1 30 1 1 1 C5 C 13 29.357 4 C6 bmse000753 1 31 1 1 1 C5 C 13 26.080 4 C6 bmse000753 1 32 1 1 1 C5 C 13 22.693 4 C6 bmse000753 1 33 1 1 1 C9 C 13 31.918 4 C7 bmse000753 1 34 1 1 1 C9 C 13 29.671 4 C7 bmse000753 1 35 1 1 1 C9 C 13 29.635 4 C7 bmse000753 1 36 1 1 1 C9 C 13 29.614 4 C7 bmse000753 1 37 1 1 1 C9 C 13 29.499 4 C7 bmse000753 1 38 1 1 1 C9 C 13 29.357 4 C7 bmse000753 1 39 1 1 1 C9 C 13 26.080 4 C7 bmse000753 1 40 1 1 1 C9 C 13 22.693 4 C7 bmse000753 1 41 1 1 1 C4 C 13 31.918 4 C8 bmse000753 1 42 1 1 1 C4 C 13 29.671 4 C8 bmse000753 1 43 1 1 1 C4 C 13 29.635 4 C8 bmse000753 1 44 1 1 1 C4 C 13 29.614 4 C8 bmse000753 1 45 1 1 1 C4 C 13 29.499 4 C8 bmse000753 1 46 1 1 1 C4 C 13 29.357 4 C8 bmse000753 1 47 1 1 1 C4 C 13 26.080 4 C8 bmse000753 1 48 1 1 1 C4 C 13 22.693 4 C8 bmse000753 1 49 1 1 1 C10 C 13 31.918 4 C9 bmse000753 1 50 1 1 1 C10 C 13 29.671 4 C9 bmse000753 1 51 1 1 1 C10 C 13 29.635 4 C9 bmse000753 1 52 1 1 1 C10 C 13 29.614 4 C9 bmse000753 1 53 1 1 1 C10 C 13 29.499 4 C9 bmse000753 1 54 1 1 1 C10 C 13 29.357 4 C9 bmse000753 1 55 1 1 1 C10 C 13 26.080 4 C9 bmse000753 1 56 1 1 1 C10 C 13 22.693 4 C9 bmse000753 1 57 1 1 1 C3 C 13 31.918 4 C10 bmse000753 1 58 1 1 1 C3 C 13 29.671 4 C10 bmse000753 1 59 1 1 1 C3 C 13 29.635 4 C10 bmse000753 1 60 1 1 1 C3 C 13 29.614 4 C10 bmse000753 1 61 1 1 1 C3 C 13 29.499 4 C10 bmse000753 1 62 1 1 1 C3 C 13 29.357 4 C10 bmse000753 1 63 1 1 1 C3 C 13 26.080 4 C10 bmse000753 1 64 1 1 1 C3 C 13 22.693 4 C10 bmse000753 1 65 1 1 1 C11 C 13 31.918 4 C11 bmse000753 1 66 1 1 1 C11 C 13 29.671 4 C11 bmse000753 1 67 1 1 1 C11 C 13 29.635 4 C11 bmse000753 1 68 1 1 1 C11 C 13 29.614 4 C11 bmse000753 1 69 1 1 1 C11 C 13 29.499 4 C11 bmse000753 1 70 1 1 1 C11 C 13 29.357 4 C11 bmse000753 1 71 1 1 1 C11 C 13 26.080 4 C11 bmse000753 1 72 1 1 1 C11 C 13 22.693 4 C11 bmse000753 1 73 1 1 1 C2 C 13 31.918 4 C12 bmse000753 1 74 1 1 1 C2 C 13 29.671 4 C12 bmse000753 1 75 1 1 1 C2 C 13 29.635 4 C12 bmse000753 1 76 1 1 1 C2 C 13 29.614 4 C12 bmse000753 1 77 1 1 1 C2 C 13 29.499 4 C12 bmse000753 1 78 1 1 1 C2 C 13 29.357 4 C12 bmse000753 1 79 1 1 1 C2 C 13 26.080 4 C12 bmse000753 1 80 1 1 1 C2 C 13 22.693 4 C12 bmse000753 1 81 1 1 1 C13 C 13 72.579 4 C13 bmse000753 1 82 1 1 1 C13 C 13 71.563 4 C13 bmse000753 1 83 1 1 1 C13 C 13 70.539 4 C13 bmse000753 1 84 1 1 1 C13 C 13 70.020 4 C13 bmse000753 1 85 1 1 1 C13 C 13 61.673 4 C13 bmse000753 1 86 1 1 1 C1 C 13 14.145 1 C14 bmse000753 1 87 1 1 1 C14 C 13 72.579 4 C15 bmse000753 1 88 1 1 1 C14 C 13 71.563 4 C15 bmse000753 1 89 1 1 1 C14 C 13 70.539 4 C15 bmse000753 1 90 1 1 1 C14 C 13 70.020 4 C15 bmse000753 1 91 1 1 1 C14 C 13 61.673 4 C15 bmse000753 1 92 1 1 1 C12 C 13 72.579 4 C16 bmse000753 1 93 1 1 1 C12 C 13 71.563 4 C16 bmse000753 1 94 1 1 1 C12 C 13 70.539 4 C16 bmse000753 1 95 1 1 1 C12 C 13 70.020 4 C16 bmse000753 1 96 1 1 1 C12 C 13 61.673 4 C16 bmse000753 1 97 1 1 1 H30 H 1 1.575 4 H17 bmse000753 1 98 1 1 1 H30 H 1 1.255 4 H17 bmse000753 1 99 1 1 1 H31 H 1 1.575 4 H18 bmse000753 1 100 1 1 1 H31 H 1 1.255 4 H18 bmse000753 1 101 1 1 1 H28 H 1 1.575 4 H19 bmse000753 1 102 1 1 1 H28 H 1 1.255 4 H19 bmse000753 1 103 1 1 1 H29 H 1 1.575 4 H20 bmse000753 1 104 1 1 1 H29 H 1 1.255 4 H20 bmse000753 1 105 1 1 1 H32 H 1 1.575 4 H21 bmse000753 1 106 1 1 1 H32 H 1 1.255 4 H21 bmse000753 1 107 1 1 1 H33 H 1 1.575 4 H22 bmse000753 1 108 1 1 1 H33 H 1 1.255 4 H22 bmse000753 1 109 1 1 1 H26 H 1 1.575 4 H23 bmse000753 1 110 1 1 1 H26 H 1 1.255 4 H23 bmse000753 1 111 1 1 1 H27 H 1 1.575 4 H24 bmse000753 1 112 1 1 1 H27 H 1 1.255 4 H24 bmse000753 1 113 1 1 1 H34 H 1 1.575 4 H25 bmse000753 1 114 1 1 1 H34 H 1 1.255 4 H25 bmse000753 1 115 1 1 1 H35 H 1 1.575 4 H26 bmse000753 1 116 1 1 1 H35 H 1 1.255 4 H26 bmse000753 1 117 1 1 1 H24 H 1 1.575 4 H27 bmse000753 1 118 1 1 1 H24 H 1 1.255 4 H27 bmse000753 1 119 1 1 1 H25 H 1 1.575 4 H28 bmse000753 1 120 1 1 1 H25 H 1 1.255 4 H28 bmse000753 1 121 1 1 1 H36 H 1 1.575 4 H29 bmse000753 1 122 1 1 1 H36 H 1 1.255 4 H29 bmse000753 1 123 1 1 1 H37 H 1 1.575 4 H30 bmse000753 1 124 1 1 1 H37 H 1 1.255 4 H30 bmse000753 1 125 1 1 1 H22 H 1 1.575 4 H31 bmse000753 1 126 1 1 1 H22 H 1 1.255 4 H31 bmse000753 1 127 1 1 1 H23 H 1 1.575 4 H32 bmse000753 1 128 1 1 1 H23 H 1 1.255 4 H32 bmse000753 1 129 1 1 1 H38 H 1 1.575 4 H33 bmse000753 1 130 1 1 1 H38 H 1 1.255 4 H33 bmse000753 1 131 1 1 1 H39 H 1 1.575 4 H34 bmse000753 1 132 1 1 1 H39 H 1 1.255 4 H34 bmse000753 1 133 1 1 1 H20 H 1 1.575 4 H35 bmse000753 1 134 1 1 1 H20 H 1 1.255 4 H35 bmse000753 1 135 1 1 1 H21 H 1 1.575 4 H36 bmse000753 1 136 1 1 1 H21 H 1 1.255 4 H36 bmse000753 1 137 1 1 1 H42 H 1 3.648 4 H37 bmse000753 1 138 1 1 1 H42 H 1 3.448 4 H37 bmse000753 1 139 1 1 1 H43 H 1 3.648 4 H38 bmse000753 1 140 1 1 1 H43 H 1 3.448 4 H38 bmse000753 1 141 1 1 1 H19 H 1 0.880 1 H39 bmse000753 1 142 1 1 1 H17 H 1 0.880 1 H40 bmse000753 1 143 1 1 1 H18 H 1 0.880 1 H41 bmse000753 1 144 1 1 1 H44 H 1 3.648 4 H42 bmse000753 1 145 1 1 1 H44 H 1 3.448 4 H42 bmse000753 1 146 1 1 1 H45 H 1 3.648 4 H43 bmse000753 1 147 1 1 1 H45 H 1 3.448 4 H43 bmse000753 1 148 1 1 1 H40 H 1 3.648 4 H44 bmse000753 1 149 1 1 1 H40 H 1 3.448 4 H44 bmse000753 1 150 1 1 1 H41 H 1 3.648 4 H45 bmse000753 1 151 1 1 1 H41 H 1 3.448 4 H45 bmse000753 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 bmse000753 1 1 9 bmse000753 1 1 17 bmse000753 1 1 25 bmse000753 1 1 33 bmse000753 1 1 41 bmse000753 1 1 49 bmse000753 1 1 57 bmse000753 1 1 65 bmse000753 1 1 73 bmse000753 1 2 2 bmse000753 1 2 10 bmse000753 1 2 18 bmse000753 1 2 26 bmse000753 1 2 34 bmse000753 1 2 42 bmse000753 1 2 50 bmse000753 1 2 58 bmse000753 1 2 66 bmse000753 1 2 74 bmse000753 1 3 3 bmse000753 1 3 11 bmse000753 1 3 19 bmse000753 1 3 27 bmse000753 1 3 35 bmse000753 1 3 43 bmse000753 1 3 51 bmse000753 1 3 59 bmse000753 1 3 67 bmse000753 1 3 75 bmse000753 1 4 4 bmse000753 1 4 12 bmse000753 1 4 20 bmse000753 1 4 28 bmse000753 1 4 36 bmse000753 1 4 44 bmse000753 1 4 52 bmse000753 1 4 60 bmse000753 1 4 68 bmse000753 1 4 76 bmse000753 1 5 5 bmse000753 1 5 13 bmse000753 1 5 21 bmse000753 1 5 29 bmse000753 1 5 37 bmse000753 1 5 45 bmse000753 1 5 53 bmse000753 1 5 61 bmse000753 1 5 69 bmse000753 1 5 77 bmse000753 1 6 6 bmse000753 1 6 14 bmse000753 1 6 22 bmse000753 1 6 30 bmse000753 1 6 38 bmse000753 1 6 46 bmse000753 1 6 54 bmse000753 1 6 62 bmse000753 1 6 70 bmse000753 1 6 78 bmse000753 1 7 7 bmse000753 1 7 15 bmse000753 1 7 23 bmse000753 1 7 31 bmse000753 1 7 39 bmse000753 1 7 47 bmse000753 1 7 55 bmse000753 1 7 63 bmse000753 1 7 71 bmse000753 1 7 79 bmse000753 1 8 8 bmse000753 1 8 16 bmse000753 1 8 24 bmse000753 1 8 32 bmse000753 1 8 40 bmse000753 1 8 48 bmse000753 1 8 56 bmse000753 1 8 64 bmse000753 1 8 72 bmse000753 1 8 80 bmse000753 1 9 81 bmse000753 1 9 87 bmse000753 1 9 92 bmse000753 1 10 82 bmse000753 1 10 88 bmse000753 1 10 93 bmse000753 1 11 83 bmse000753 1 11 89 bmse000753 1 11 94 bmse000753 1 12 84 bmse000753 1 12 90 bmse000753 1 12 95 bmse000753 1 13 85 bmse000753 1 13 91 bmse000753 1 13 96 bmse000753 1 14 97 bmse000753 1 14 99 bmse000753 1 14 101 bmse000753 1 14 103 bmse000753 1 14 105 bmse000753 1 14 107 bmse000753 1 14 109 bmse000753 1 14 111 bmse000753 1 14 113 bmse000753 1 14 115 bmse000753 1 14 117 bmse000753 1 14 119 bmse000753 1 14 121 bmse000753 1 14 123 bmse000753 1 14 125 bmse000753 1 14 127 bmse000753 1 14 129 bmse000753 1 14 131 bmse000753 1 14 133 bmse000753 1 14 135 bmse000753 1 15 98 bmse000753 1 15 100 bmse000753 1 15 102 bmse000753 1 15 104 bmse000753 1 15 106 bmse000753 1 15 108 bmse000753 1 15 110 bmse000753 1 15 112 bmse000753 1 15 114 bmse000753 1 15 116 bmse000753 1 15 118 bmse000753 1 15 120 bmse000753 1 15 122 bmse000753 1 15 124 bmse000753 1 15 126 bmse000753 1 15 128 bmse000753 1 15 130 bmse000753 1 15 132 bmse000753 1 15 134 bmse000753 1 15 136 bmse000753 1 16 137 bmse000753 1 16 139 bmse000753 1 16 144 bmse000753 1 16 146 bmse000753 1 16 148 bmse000753 1 16 150 bmse000753 1 17 138 bmse000753 1 17 140 bmse000753 1 17 145 bmse000753 1 17 147 bmse000753 1 17 149 bmse000753 1 17 151 bmse000753 1 stop_ save_