################################### # 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001107 _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_ref_set01 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 bmse001107 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001107 1 3 '1D 13C' 1 $sample_1 bmse001107 1 4 '1D DEPT90' 1 $sample_1 bmse001107 1 5 '1D DEPT135' 1 $sample_1 bmse001107 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001107 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001107 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001107 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001107 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_topspin bmse001107 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.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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 15 1 1 1 BMET001107 C43 C 13 71.4382 4 bmse001107 1 2 16 1 1 1 BMET001107 C41 C 13 71.792 4 bmse001107 1 3 17 1 1 1 BMET001107 C42 C 13 71.8646 4 bmse001107 1 4 18 1 1 1 BMET001107 C39 C 13 72.6059 4 bmse001107 1 5 19 1 1 1 BMET001107 C40 C 13 74.5196 4 bmse001107 1 6 20 1 1 1 BMET001107 C38 C 13 76.6776 4 bmse001107 1 7 21 1 1 1 BMET001107 C34 C 13 64.0055 1 bmse001107 1 8 22 1 1 1 BMET001107 C35 C 13 70.6157 1 bmse001107 1 9 23 1 1 1 BMET001107 C19 C 13 29.4137 4 bmse001107 1 10 24 1 1 1 BMET001107 C16 C 13 29.713 4 bmse001107 1 11 25 1 1 1 BMET001107 C21 C 13 29.4137 4 bmse001107 1 12 26 1 1 1 BMET001107 C14 C 13 29.4137 4 bmse001107 1 13 27 1 1 1 BMET001107 C23 C 13 29.4137 4 bmse001107 1 14 28 1 1 1 BMET001107 C33 C 13 63.0435 1 bmse001107 1 15 29 1 1 1 BMET001107 C12 C 13 29.4137 4 bmse001107 1 16 30 1 1 1 BMET001107 C25 C 13 29.4137 4 bmse001107 1 17 31 1 1 1 BMET001107 C10 C 13 29.4137 4 bmse001107 1 18 32 1 1 1 BMET001107 C27 C 13 29.4137 4 bmse001107 1 19 33 1 1 1 BMET001107 C8 C 13 29.4137 4 bmse001107 1 20 34 1 1 1 BMET001107 C29 C 13 24.9247 1 bmse001107 1 21 35 1 1 1 BMET001107 C6 C 13 32.0644 1 bmse001107 1 22 36 1 1 1 BMET001107 C31 C 13 34.202 1 bmse001107 1 23 37 1 1 1 BMET001107 C37 C 13 173.9837 4 bmse001107 1 24 38 1 1 1 BMET001107 C36 C 13 174.3369 4 bmse001107 1 25 39 1 1 1 BMET001107 C32 C 13 34.202 1 bmse001107 1 26 40 1 1 1 BMET001107 C4 C 13 22.7016 1 bmse001107 1 27 41 1 1 1 BMET001107 C30 C 13 24.9247 1 bmse001107 1 28 42 1 1 1 BMET001107 C28 C 13 29.4137 4 bmse001107 1 29 43 1 1 1 BMET001107 C26 C 13 29.4137 4 bmse001107 1 30 44 1 1 1 BMET001107 C24 C 13 29.4137 4 bmse001107 1 31 45 1 1 1 BMET001107 C22 C 13 29.4137 4 bmse001107 1 32 46 1 1 1 BMET001107 C2 C 13 14.1511 1 bmse001107 1 33 47 1 1 1 BMET001107 C20 C 13 27.4471 1 bmse001107 1 34 48 1 1 1 BMET001107 C18 C 13 130.1383 1 bmse001107 1 35 49 1 1 1 BMET001107 C17 C 13 128.1233 1 bmse001107 1 36 50 1 1 1 BMET001107 C15 C 13 25.7798 1 bmse001107 1 37 51 1 1 1 BMET001107 C7 C 13 29.4137 4 bmse001107 1 38 52 1 1 1 BMET001107 C9 C 13 27.4471 1 bmse001107 1 39 53 1 1 1 BMET001107 C5 C 13 32.0644 1 bmse001107 1 40 54 1 1 1 BMET001107 C13 C 13 128.1233 1 bmse001107 1 41 55 1 1 1 BMET001107 C11 C 13 130.1383 1 bmse001107 1 42 56 1 1 1 BMET001107 C3 C 13 22.7016 1 bmse001107 1 43 57 1 1 1 BMET001107 C1 C 13 14.1511 1 bmse001107 1 44 58 1 1 1 BMET001107 H134 H 1 3.2921 4 bmse001107 1 45 59 1 1 1 BMET001107 H135 H 1 3.4805 4 bmse001107 1 46 60 1 1 1 BMET001107 H132 H 1 3.6816 4 bmse001107 1 47 61 1 1 1 BMET001107 H133 H 1 3.8072 4 bmse001107 1 48 62 1 1 1 BMET001107 H131 H 1 3.9203 4 bmse001107 1 49 63 1 1 1 BMET001107 H130 H 1 4.1926 4 bmse001107 1 50 69 1 1 1 BMET001107 H122 H 1 4.046 1 bmse001107 1 51 70 1 1 1 BMET001107 H123 H 1 4.046 1 bmse001107 1 52 71 1 1 1 BMET001107 H124 H 1 5.2744 1 bmse001107 1 53 72 1 1 1 BMET001107 H92 H 1 1.2635 4 bmse001107 1 54 73 1 1 1 BMET001107 H93 H 1 1.2635 4 bmse001107 1 55 74 1 1 1 BMET001107 H88 H 1 1.2635 4 bmse001107 1 56 75 1 1 1 BMET001107 H89 H 1 1.2635 4 bmse001107 1 57 76 1 1 1 BMET001107 H96 H 1 1.2635 4 bmse001107 1 58 77 1 1 1 BMET001107 H97 H 1 1.2635 4 bmse001107 1 59 78 1 1 1 BMET001107 H84 H 1 1.2635 4 bmse001107 1 60 79 1 1 1 BMET001107 H85 H 1 1.2635 4 bmse001107 1 61 80 1 1 1 BMET001107 H100 H 1 1.2635 4 bmse001107 1 62 81 1 1 1 BMET001107 H101 H 1 1.2635 4 bmse001107 1 63 82 1 1 1 BMET001107 H120 H 1 4.1926 2 bmse001107 1 64 83 1 1 1 BMET001107 H121 H 1 4.4522 2 bmse001107 1 65 84 1 1 1 BMET001107 H81 H 1 1.2635 4 bmse001107 1 66 85 1 1 1 BMET001107 H82 H 1 1.2635 4 bmse001107 1 67 86 1 1 1 BMET001107 H104 H 1 1.2635 4 bmse001107 1 68 87 1 1 1 BMET001107 H105 H 1 1.2635 4 bmse001107 1 69 88 1 1 1 BMET001107 H78 H 1 1.2635 4 bmse001107 1 70 89 1 1 1 BMET001107 H79 H 1 1.2635 4 bmse001107 1 71 90 1 1 1 BMET001107 H108 H 1 1.2635 4 bmse001107 1 72 91 1 1 1 BMET001107 H109 H 1 1.2635 4 bmse001107 1 73 92 1 1 1 BMET001107 H74 H 1 1.2635 4 bmse001107 1 74 93 1 1 1 BMET001107 H75 H 1 1.2635 4 bmse001107 1 75 94 1 1 1 BMET001107 H112 H 1 1.6001 1 bmse001107 1 76 95 1 1 1 BMET001107 H113 H 1 1.6001 1 bmse001107 1 77 96 1 1 1 BMET001107 H70 H 1 1.2718 1 bmse001107 1 78 97 1 1 1 BMET001107 H71 H 1 1.2718 1 bmse001107 1 79 98 1 1 1 BMET001107 H116 H 1 2.3274 1 bmse001107 1 80 99 1 1 1 BMET001107 H117 H 1 2.3274 1 bmse001107 1 81 100 1 1 1 BMET001107 H118 H 1 2.3274 1 bmse001107 1 82 101 1 1 1 BMET001107 H119 H 1 2.3274 1 bmse001107 1 83 102 1 1 1 BMET001107 H66 H 1 1.3175 1 bmse001107 1 84 103 1 1 1 BMET001107 H67 H 1 1.3175 1 bmse001107 1 85 104 1 1 1 BMET001107 H114 H 1 1.6001 1 bmse001107 1 86 105 1 1 1 BMET001107 H115 H 1 1.6001 1 bmse001107 1 87 106 1 1 1 BMET001107 H110 H 1 1.2635 4 bmse001107 1 88 107 1 1 1 BMET001107 H111 H 1 1.3092 4 bmse001107 1 89 108 1 1 1 BMET001107 H106 H 1 1.2635 4 bmse001107 1 90 109 1 1 1 BMET001107 H107 H 1 1.2635 4 bmse001107 1 91 110 1 1 1 BMET001107 H102 H 1 1.2635 4 bmse001107 1 92 111 1 1 1 BMET001107 H103 H 1 1.2635 4 bmse001107 1 93 112 1 1 1 BMET001107 H98 H 1 1.2635 4 bmse001107 1 94 113 1 1 1 BMET001107 H99 H 1 1.2635 4 bmse001107 1 95 114 1 1 1 BMET001107 H62 H 1 1.2635 4 bmse001107 1 96 115 1 1 1 BMET001107 H61 H 1 1.2635 4 bmse001107 1 97 116 1 1 1 BMET001107 H63 H 1 1.2635 4 bmse001107 1 98 117 1 1 1 BMET001107 H94 H 1 2.0573 1 bmse001107 1 99 118 1 1 1 BMET001107 H95 H 1 2.0573 1 bmse001107 1 100 119 1 1 1 BMET001107 H91 H 1 5.3597 1 bmse001107 1 101 120 1 1 1 BMET001107 H90 H 1 5.3283 1 bmse001107 1 102 121 1 1 1 BMET001107 H86 H 1 2.7805 1 bmse001107 1 103 122 1 1 1 BMET001107 H87 H 1 2.7805 1 bmse001107 1 104 123 1 1 1 BMET001107 H72 H 1 1.2635 4 bmse001107 1 105 124 1 1 1 BMET001107 H73 H 1 1.2635 4 bmse001107 1 106 125 1 1 1 BMET001107 H76 H 1 2.0573 1 bmse001107 1 107 126 1 1 1 BMET001107 H77 H 1 2.0573 1 bmse001107 1 108 127 1 1 1 BMET001107 H68 H 1 1.2718 1 bmse001107 1 109 128 1 1 1 BMET001107 H69 H 1 1.2718 1 bmse001107 1 110 129 1 1 1 BMET001107 H83 H 1 5.3283 1 bmse001107 1 111 130 1 1 1 BMET001107 H80 H 1 5.3597 1 bmse001107 1 112 131 1 1 1 BMET001107 H64 H 1 1.3175 1 bmse001107 1 113 132 1 1 1 BMET001107 H65 H 1 1.3175 1 bmse001107 1 114 133 1 1 1 BMET001107 H59 H 1 0.8936 1 bmse001107 1 115 134 1 1 1 BMET001107 H58 H 1 0.8936 1 bmse001107 1 116 135 1 1 1 BMET001107 H60 H 1 0.8936 1 bmse001107 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 bmse001107 1 1 2 bmse001107 1 1 3 bmse001107 1 1 4 bmse001107 1 1 5 bmse001107 1 1 6 bmse001107 1 2 9 bmse001107 1 2 10 bmse001107 1 2 11 bmse001107 1 2 12 bmse001107 1 2 13 bmse001107 1 2 15 bmse001107 1 2 16 bmse001107 1 2 17 bmse001107 1 2 18 bmse001107 1 2 19 bmse001107 1 2 28 bmse001107 1 2 29 bmse001107 1 2 30 bmse001107 1 2 31 bmse001107 1 2 37 bmse001107 1 3 23 bmse001107 1 3 24 bmse001107 1 4 44 bmse001107 1 4 45 bmse001107 1 4 46 bmse001107 1 4 47 bmse001107 1 4 48 bmse001107 1 4 49 bmse001107 1 5 53 bmse001107 1 5 54 bmse001107 1 5 55 bmse001107 1 5 56 bmse001107 1 5 57 bmse001107 1 5 58 bmse001107 1 5 59 bmse001107 1 5 60 bmse001107 1 5 61 bmse001107 1 5 62 bmse001107 1 5 65 bmse001107 1 5 66 bmse001107 1 5 67 bmse001107 1 5 68 bmse001107 1 5 69 bmse001107 1 5 70 bmse001107 1 5 71 bmse001107 1 5 72 bmse001107 1 5 73 bmse001107 1 5 74 bmse001107 1 5 87 bmse001107 1 5 88 bmse001107 1 5 89 bmse001107 1 5 90 bmse001107 1 5 91 bmse001107 1 5 92 bmse001107 1 5 93 bmse001107 1 5 94 bmse001107 1 5 95 bmse001107 1 5 96 bmse001107 1 5 97 bmse001107 1 5 104 bmse001107 1 5 105 bmse001107 1 stop_ save_