################################### # 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 bmse000065 _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, 0.5 mM' 1 $sample_1 bmse000065 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000065 1 3 '1D 1H' 1 $sample_1 bmse000065 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000065 1 5 '1D 13C' 1 $sample_1 bmse000065 1 6 '1D DEPT90' 1 $sample_1 bmse000065 1 7 '1D DEPT135' 1 $sample_1 bmse000065 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000065 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000065 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000065 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 bmse000065 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 C12 C 13 105.639 1 C1 bmse000065 1 2 1 1 1 C12 C 13 105.624 1 C1 bmse000065 1 3 1 1 1 C9 C 13 81.112 4 C2 bmse000065 1 4 1 1 1 C9 C 13 80.978 4 C2 bmse000065 1 5 1 1 1 C9 C 13 78.091 4 C2 bmse000065 1 6 1 1 1 C9 C 13 77.534 4 C2 bmse000065 1 7 1 1 1 C9 C 13 77.088 4 C2 bmse000065 1 8 1 1 1 C9 C 13 76.532 4 C2 bmse000065 1 9 1 1 1 C9 C 13 75.231 4 C2 bmse000065 1 10 1 1 1 C9 C 13 74.143 4 C2 bmse000065 1 11 1 1 1 C9 C 13 73.870 4 C2 bmse000065 1 12 1 1 1 C9 C 13 73.691 4 C2 bmse000065 1 13 1 1 1 C9 C 13 72.838 4 C2 bmse000065 1 14 1 1 1 C9 C 13 71.278 4 C2 bmse000065 1 15 1 1 1 C6 C 13 81.112 4 C3 bmse000065 1 16 1 1 1 C6 C 13 80.978 4 C3 bmse000065 1 17 1 1 1 C6 C 13 78.091 4 C3 bmse000065 1 18 1 1 1 C6 C 13 77.534 4 C3 bmse000065 1 19 1 1 1 C6 C 13 77.088 4 C3 bmse000065 1 20 1 1 1 C6 C 13 76.532 4 C3 bmse000065 1 21 1 1 1 C6 C 13 75.231 4 C3 bmse000065 1 22 1 1 1 C6 C 13 74.143 4 C3 bmse000065 1 23 1 1 1 C6 C 13 73.870 4 C3 bmse000065 1 24 1 1 1 C6 C 13 73.691 4 C3 bmse000065 1 25 1 1 1 C6 C 13 72.838 4 C3 bmse000065 1 26 1 1 1 C6 C 13 71.278 4 C3 bmse000065 1 27 1 1 1 C5 C 13 81.112 4 C4 bmse000065 1 28 1 1 1 C5 C 13 80.978 4 C4 bmse000065 1 29 1 1 1 C5 C 13 78.091 4 C4 bmse000065 1 30 1 1 1 C5 C 13 77.534 4 C4 bmse000065 1 31 1 1 1 C5 C 13 77.088 4 C4 bmse000065 1 32 1 1 1 C5 C 13 76.532 4 C4 bmse000065 1 33 1 1 1 C5 C 13 75.231 4 C4 bmse000065 1 34 1 1 1 C5 C 13 74.143 4 C4 bmse000065 1 35 1 1 1 C5 C 13 73.870 4 C4 bmse000065 1 36 1 1 1 C5 C 13 73.691 4 C4 bmse000065 1 37 1 1 1 C5 C 13 72.838 4 C4 bmse000065 1 38 1 1 1 C5 C 13 71.278 4 C4 bmse000065 1 39 1 1 1 C3 C 13 81.112 4 C5 bmse000065 1 40 1 1 1 C3 C 13 80.978 4 C5 bmse000065 1 41 1 1 1 C3 C 13 78.091 4 C5 bmse000065 1 42 1 1 1 C3 C 13 77.534 4 C5 bmse000065 1 43 1 1 1 C3 C 13 77.088 4 C5 bmse000065 1 44 1 1 1 C3 C 13 76.532 4 C5 bmse000065 1 45 1 1 1 C3 C 13 75.231 4 C5 bmse000065 1 46 1 1 1 C3 C 13 74.143 4 C5 bmse000065 1 47 1 1 1 C3 C 13 73.870 4 C5 bmse000065 1 48 1 1 1 C3 C 13 73.691 4 C5 bmse000065 1 49 1 1 1 C3 C 13 72.838 4 C5 bmse000065 1 50 1 1 1 C3 C 13 71.278 4 C5 bmse000065 1 51 1 1 1 C1 C 13 62.791 4 C6 bmse000065 1 52 1 1 1 C1 C 13 62.656 4 C6 bmse000065 1 53 1 1 1 C1 C 13 63.781 4 C6 bmse000065 1 54 1 1 1 C11 C 13 98.483 1 C13 bmse000065 1 55 1 1 1 C11 C 13 94.549 1 C13 bmse000065 1 56 1 1 1 C8 C 13 81.112 4 C14 bmse000065 1 57 1 1 1 C8 C 13 80.978 4 C14 bmse000065 1 58 1 1 1 C8 C 13 78.091 4 C14 bmse000065 1 59 1 1 1 C8 C 13 77.534 4 C14 bmse000065 1 60 1 1 1 C8 C 13 77.088 4 C14 bmse000065 1 61 1 1 1 C8 C 13 76.532 4 C14 bmse000065 1 62 1 1 1 C8 C 13 75.231 4 C14 bmse000065 1 63 1 1 1 C8 C 13 74.143 4 C14 bmse000065 1 64 1 1 1 C8 C 13 73.870 4 C14 bmse000065 1 65 1 1 1 C8 C 13 73.691 4 C14 bmse000065 1 66 1 1 1 C8 C 13 72.838 4 C14 bmse000065 1 67 1 1 1 C8 C 13 71.278 4 C14 bmse000065 1 68 1 1 1 C7 C 13 81.112 4 C15 bmse000065 1 69 1 1 1 C7 C 13 80.978 4 C15 bmse000065 1 70 1 1 1 C7 C 13 78.091 4 C15 bmse000065 1 71 1 1 1 C7 C 13 77.534 4 C15 bmse000065 1 72 1 1 1 C7 C 13 77.088 4 C15 bmse000065 1 73 1 1 1 C7 C 13 76.532 4 C15 bmse000065 1 74 1 1 1 C7 C 13 75.231 4 C15 bmse000065 1 75 1 1 1 C7 C 13 74.143 4 C15 bmse000065 1 76 1 1 1 C7 C 13 73.870 4 C15 bmse000065 1 77 1 1 1 C7 C 13 73.691 4 C15 bmse000065 1 78 1 1 1 C7 C 13 72.838 4 C15 bmse000065 1 79 1 1 1 C7 C 13 71.278 4 C15 bmse000065 1 80 1 1 1 C10 C 13 81.112 4 C16 bmse000065 1 81 1 1 1 C10 C 13 80.978 4 C16 bmse000065 1 82 1 1 1 C10 C 13 78.091 4 C16 bmse000065 1 83 1 1 1 C10 C 13 77.534 4 C16 bmse000065 1 84 1 1 1 C10 C 13 77.088 4 C16 bmse000065 1 85 1 1 1 C10 C 13 76.532 4 C16 bmse000065 1 86 1 1 1 C10 C 13 75.231 4 C16 bmse000065 1 87 1 1 1 C10 C 13 74.143 4 C16 bmse000065 1 88 1 1 1 C10 C 13 73.870 4 C16 bmse000065 1 89 1 1 1 C10 C 13 73.691 4 C16 bmse000065 1 90 1 1 1 C10 C 13 72.838 4 C16 bmse000065 1 91 1 1 1 C10 C 13 71.278 4 C16 bmse000065 1 92 1 1 1 C4 C 13 81.112 4 C17 bmse000065 1 93 1 1 1 C4 C 13 80.978 4 C17 bmse000065 1 94 1 1 1 C4 C 13 78.091 4 C17 bmse000065 1 95 1 1 1 C4 C 13 77.534 4 C17 bmse000065 1 96 1 1 1 C4 C 13 77.088 4 C17 bmse000065 1 97 1 1 1 C4 C 13 76.532 4 C17 bmse000065 1 98 1 1 1 C4 C 13 75.231 4 C17 bmse000065 1 99 1 1 1 C4 C 13 74.143 4 C17 bmse000065 1 100 1 1 1 C4 C 13 73.870 4 C17 bmse000065 1 101 1 1 1 C4 C 13 73.691 4 C17 bmse000065 1 102 1 1 1 C4 C 13 72.838 4 C17 bmse000065 1 103 1 1 1 C4 C 13 71.278 4 C17 bmse000065 1 104 1 1 1 C2 C 13 62.791 4 C18 bmse000065 1 105 1 1 1 C2 C 13 62.656 4 C18 bmse000065 1 106 1 1 1 C2 C 13 63.781 4 C18 bmse000065 1 107 1 1 1 H37 H 1 4.447 1 H24 bmse000065 1 108 1 1 1 H34 H 1 3.941 4 H25 bmse000065 1 109 1 1 1 H34 H 1 3.808 4 H25 bmse000065 1 110 1 1 1 H34 H 1 3.663 4 H25 bmse000065 1 111 1 1 1 H34 H 1 3.564 4 H25 bmse000065 1 112 1 1 1 H31 H 1 3.941 4 H26 bmse000065 1 113 1 1 1 H31 H 1 3.808 4 H26 bmse000065 1 114 1 1 1 H31 H 1 3.663 4 H26 bmse000065 1 115 1 1 1 H31 H 1 3.564 4 H26 bmse000065 1 116 1 1 1 H30 H 1 3.941 4 H27 bmse000065 1 117 1 1 1 H30 H 1 3.808 4 H27 bmse000065 1 118 1 1 1 H30 H 1 3.663 4 H27 bmse000065 1 119 1 1 1 H30 H 1 3.564 4 H27 bmse000065 1 120 1 1 1 H28 H 1 3.941 4 H28 bmse000065 1 121 1 1 1 H28 H 1 3.808 4 H28 bmse000065 1 122 1 1 1 H28 H 1 3.663 4 H28 bmse000065 1 123 1 1 1 H28 H 1 3.564 4 H28 bmse000065 1 124 1 1 1 H24 H 1 3.941 4 H29 bmse000065 1 125 1 1 1 H24 H 1 3.808 4 H29 bmse000065 1 126 1 1 1 H24 H 1 3.663 4 H29 bmse000065 1 127 1 1 1 H24 H 1 3.564 4 H29 bmse000065 1 128 1 1 1 H25 H 1 3.941 4 H30 bmse000065 1 129 1 1 1 H25 H 1 3.808 4 H30 bmse000065 1 130 1 1 1 H25 H 1 3.663 4 H30 bmse000065 1 131 1 1 1 H25 H 1 3.564 4 H30 bmse000065 1 132 1 1 1 H36 H 1 5.221 1 H35 bmse000065 1 133 1 1 1 H36 H 1 4.663 1 H35 bmse000065 1 134 1 1 1 H33 H 1 3.941 4 H36 bmse000065 1 135 1 1 1 H33 H 1 3.808 4 H36 bmse000065 1 136 1 1 1 H33 H 1 3.663 4 H36 bmse000065 1 137 1 1 1 H33 H 1 3.564 4 H36 bmse000065 1 138 1 1 1 H32 H 1 3.941 4 H37 bmse000065 1 139 1 1 1 H32 H 1 3.808 4 H37 bmse000065 1 140 1 1 1 H32 H 1 3.663 4 H37 bmse000065 1 141 1 1 1 H32 H 1 3.564 4 H37 bmse000065 1 142 1 1 1 H35 H 1 3.941 4 H38 bmse000065 1 143 1 1 1 H35 H 1 3.808 4 H38 bmse000065 1 144 1 1 1 H35 H 1 3.663 4 H38 bmse000065 1 145 1 1 1 H35 H 1 3.564 4 H38 bmse000065 1 146 1 1 1 H29 H 1 3.941 4 H39 bmse000065 1 147 1 1 1 H29 H 1 3.808 4 H39 bmse000065 1 148 1 1 1 H29 H 1 3.663 4 H39 bmse000065 1 149 1 1 1 H29 H 1 3.564 4 H39 bmse000065 1 150 1 1 1 H26 H 1 3.941 4 H40 bmse000065 1 151 1 1 1 H26 H 1 3.808 4 H40 bmse000065 1 152 1 1 1 H26 H 1 3.663 4 H40 bmse000065 1 153 1 1 1 H26 H 1 3.564 4 H40 bmse000065 1 154 1 1 1 H27 H 1 3.941 4 H41 bmse000065 1 155 1 1 1 H27 H 1 3.808 4 H41 bmse000065 1 156 1 1 1 H27 H 1 3.663 4 H41 bmse000065 1 157 1 1 1 H27 H 1 3.564 4 H41 bmse000065 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 3 bmse000065 1 1 15 bmse000065 1 1 27 bmse000065 1 1 39 bmse000065 1 1 56 bmse000065 1 1 68 bmse000065 1 1 80 bmse000065 1 1 92 bmse000065 1 2 4 bmse000065 1 2 16 bmse000065 1 2 28 bmse000065 1 2 40 bmse000065 1 2 57 bmse000065 1 2 69 bmse000065 1 2 81 bmse000065 1 2 93 bmse000065 1 3 5 bmse000065 1 3 17 bmse000065 1 3 29 bmse000065 1 3 41 bmse000065 1 3 58 bmse000065 1 3 70 bmse000065 1 3 82 bmse000065 1 3 94 bmse000065 1 4 6 bmse000065 1 4 18 bmse000065 1 4 30 bmse000065 1 4 42 bmse000065 1 4 59 bmse000065 1 4 71 bmse000065 1 4 83 bmse000065 1 4 95 bmse000065 1 5 7 bmse000065 1 5 19 bmse000065 1 5 31 bmse000065 1 5 43 bmse000065 1 5 60 bmse000065 1 5 72 bmse000065 1 5 84 bmse000065 1 5 96 bmse000065 1 6 8 bmse000065 1 6 20 bmse000065 1 6 32 bmse000065 1 6 44 bmse000065 1 6 61 bmse000065 1 6 73 bmse000065 1 6 85 bmse000065 1 6 97 bmse000065 1 7 9 bmse000065 1 7 21 bmse000065 1 7 33 bmse000065 1 7 45 bmse000065 1 7 62 bmse000065 1 7 74 bmse000065 1 7 86 bmse000065 1 7 98 bmse000065 1 8 10 bmse000065 1 8 22 bmse000065 1 8 34 bmse000065 1 8 46 bmse000065 1 8 63 bmse000065 1 8 75 bmse000065 1 8 87 bmse000065 1 8 99 bmse000065 1 9 11 bmse000065 1 9 23 bmse000065 1 9 35 bmse000065 1 9 47 bmse000065 1 9 64 bmse000065 1 9 76 bmse000065 1 9 88 bmse000065 1 9 100 bmse000065 1 10 12 bmse000065 1 10 24 bmse000065 1 10 36 bmse000065 1 10 48 bmse000065 1 10 65 bmse000065 1 10 77 bmse000065 1 10 89 bmse000065 1 10 101 bmse000065 1 11 13 bmse000065 1 11 25 bmse000065 1 11 37 bmse000065 1 11 49 bmse000065 1 11 66 bmse000065 1 11 78 bmse000065 1 11 90 bmse000065 1 11 102 bmse000065 1 12 14 bmse000065 1 12 26 bmse000065 1 12 38 bmse000065 1 12 50 bmse000065 1 12 67 bmse000065 1 12 79 bmse000065 1 12 91 bmse000065 1 12 103 bmse000065 1 13 51 bmse000065 1 13 104 bmse000065 1 14 52 bmse000065 1 14 105 bmse000065 1 15 53 bmse000065 1 15 106 bmse000065 1 16 108 bmse000065 1 16 112 bmse000065 1 16 116 bmse000065 1 16 120 bmse000065 1 16 124 bmse000065 1 16 128 bmse000065 1 16 134 bmse000065 1 16 138 bmse000065 1 16 142 bmse000065 1 16 146 bmse000065 1 16 150 bmse000065 1 16 154 bmse000065 1 17 109 bmse000065 1 17 113 bmse000065 1 17 117 bmse000065 1 17 121 bmse000065 1 17 125 bmse000065 1 17 129 bmse000065 1 17 135 bmse000065 1 17 139 bmse000065 1 17 143 bmse000065 1 17 147 bmse000065 1 17 151 bmse000065 1 17 155 bmse000065 1 18 110 bmse000065 1 18 114 bmse000065 1 18 118 bmse000065 1 18 122 bmse000065 1 18 126 bmse000065 1 18 130 bmse000065 1 18 136 bmse000065 1 18 140 bmse000065 1 18 144 bmse000065 1 18 148 bmse000065 1 18 152 bmse000065 1 18 156 bmse000065 1 19 111 bmse000065 1 19 115 bmse000065 1 19 119 bmse000065 1 19 123 bmse000065 1 19 127 bmse000065 1 19 131 bmse000065 1 19 137 bmse000065 1 19 141 bmse000065 1 19 145 bmse000065 1 19 149 bmse000065 1 19 153 bmse000065 1 19 157 bmse000065 1 stop_ save_