################################### # 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 bmse001109 _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 bmse001109 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001109 1 3 '1D 13C' 1 $sample_1 bmse001109 1 4 '1D DEPT90' 1 $sample_1 bmse001109 1 5 '1D DEPT135' 1 $sample_1 bmse001109 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001109 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001109 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001109 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001109 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 bmse001109 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 10 1 1 1 BMET001109 C21 C 13 29.68 4 bmse001109 1 2 11 1 1 1 BMET001109 C23 C 13 32.3727 4 bmse001109 1 3 12 1 1 1 BMET001109 C19 C 13 29.68 4 bmse001109 1 4 13 1 1 1 BMET001109 C25 C 13 29.68 4 bmse001109 1 5 14 1 1 1 BMET001109 C17 C 13 29.68 4 bmse001109 1 6 15 1 1 1 BMET001109 C27 C 13 29.68 4 bmse001109 1 7 16 1 1 1 BMET001109 C15 C 13 29.68 4 bmse001109 1 8 17 1 1 1 BMET001109 C18 C 13 29.68 4 bmse001109 1 9 18 1 1 1 BMET001109 C29 C 13 29.68 4 bmse001109 1 10 19 1 1 1 BMET001109 C20 C 13 29.68 4 bmse001109 1 11 20 1 1 1 BMET001109 C16 C 13 29.68 4 bmse001109 1 12 21 1 1 1 BMET001109 C13 C 13 29.68 4 bmse001109 1 13 22 1 1 1 BMET001109 C22 C 13 29.68 4 bmse001109 1 14 23 1 1 1 BMET001109 C14 C 13 29.68 4 bmse001109 1 15 24 1 1 1 BMET001109 C31 C 13 26.4017 1 bmse001109 1 16 25 1 1 1 BMET001109 C24 C 13 29.68 4 bmse001109 1 17 26 1 1 1 BMET001109 C12 C 13 29.68 4 bmse001109 1 18 27 1 1 1 BMET001109 C11 C 13 29.68 4 bmse001109 1 19 28 1 1 1 BMET001109 C34 C 13 66.6254 1 bmse001109 1 20 29 1 1 1 BMET001109 C26 C 13 29.68 4 bmse001109 1 21 30 1 1 1 BMET001109 C10 C 13 29.68 4 bmse001109 1 22 31 1 1 1 BMET001109 C37 C 13 54.2209 1 bmse001109 1 23 32 1 1 1 BMET001109 C33 C 13 36.9049 1 bmse001109 1 24 33 1 1 1 BMET001109 C9 C 13 29.68 4 bmse001109 1 25 34 1 1 1 BMET001109 C38 C 13 71.2386 1 bmse001109 1 26 35 1 1 1 BMET001109 C3 C 13 54.3307 1 bmse001109 1 27 36 1 1 1 BMET001109 C4 C 13 54.3307 1 bmse001109 1 28 37 1 1 1 BMET001109 C5 C 13 54.3307 1 bmse001109 1 29 38 1 1 1 BMET001109 C28 C 13 32.6605 1 bmse001109 1 30 39 1 1 1 BMET001109 C8 C 13 29.68 4 bmse001109 1 31 40 1 1 1 BMET001109 C35 C 13 59.2698 1 bmse001109 1 32 41 1 1 1 BMET001109 C36 C 13 64.9015 1 bmse001109 1 33 42 1 1 1 BMET001109 C39 C 13 174.8025 1 bmse001109 1 34 43 1 1 1 BMET001109 C7 C 13 23.0925 1 bmse001109 1 35 44 1 1 1 BMET001109 C32 C 13 129.5992 1 bmse001109 1 36 45 1 1 1 BMET001109 C30 C 13 134.7495 1 bmse001109 1 37 46 1 1 1 BMET001109 C6 C 13 23.0925 1 bmse001109 1 38 47 1 1 1 BMET001109 C2 C 13 14.4598 1 bmse001109 1 39 48 1 1 1 BMET001109 C1 C 13 14.4598 1 bmse001109 1 40 49 1 1 1 BMET001109 H127 H 1 1.2652 4 bmse001109 1 41 50 1 1 1 BMET001109 H126 H 1 1.2652 4 bmse001109 1 42 51 1 1 1 BMET001109 H94 H 1 1.2652 4 bmse001109 1 43 52 1 1 1 BMET001109 H95 H 1 1.2652 4 bmse001109 1 44 53 1 1 1 BMET001109 H98 H 1 1.2652 4 bmse001109 1 45 54 1 1 1 BMET001109 H99 H 1 1.2652 4 bmse001109 1 46 55 1 1 1 BMET001109 H90 H 1 1.2652 4 bmse001109 1 47 56 1 1 1 BMET001109 H91 H 1 1.2652 4 bmse001109 1 48 57 1 1 1 BMET001109 H102 H 1 1.2652 4 bmse001109 1 49 58 1 1 1 BMET001109 H103 H 1 1.2652 4 bmse001109 1 50 59 1 1 1 BMET001109 H86 H 1 1.2652 4 bmse001109 1 51 60 1 1 1 BMET001109 H87 H 1 1.2652 4 bmse001109 1 52 61 1 1 1 BMET001109 H106 H 1 1.2652 4 bmse001109 1 53 62 1 1 1 BMET001109 H107 H 1 1.2652 4 bmse001109 1 54 63 1 1 1 BMET001109 H82 H 1 1.2652 4 bmse001109 1 55 64 1 1 1 BMET001109 H83 H 1 1.2652 4 bmse001109 1 56 65 1 1 1 BMET001109 H88 H 1 1.2652 4 bmse001109 1 57 66 1 1 1 BMET001109 H89 H 1 1.2652 4 bmse001109 1 58 67 1 1 1 BMET001109 H110 H 1 1.2652 4 bmse001109 1 59 68 1 1 1 BMET001109 H111 H 1 1.2767 4 bmse001109 1 60 69 1 1 1 BMET001109 H92 H 1 1.2767 4 bmse001109 1 61 70 1 1 1 BMET001109 H93 H 1 1.2767 4 bmse001109 1 62 71 1 1 1 BMET001109 H84 H 1 1.2767 4 bmse001109 1 63 72 1 1 1 BMET001109 H85 H 1 1.2767 4 bmse001109 1 64 73 1 1 1 BMET001109 H78 H 1 1.2767 4 bmse001109 1 65 74 1 1 1 BMET001109 H79 H 1 1.2767 4 bmse001109 1 66 75 1 1 1 BMET001109 H96 H 1 1.2767 4 bmse001109 1 67 76 1 1 1 BMET001109 H97 H 1 1.2767 4 bmse001109 1 68 77 1 1 1 BMET001109 H80 H 1 1.5796 1 bmse001109 1 69 78 1 1 1 BMET001109 H81 H 1 1.5796 1 bmse001109 1 70 79 1 1 1 BMET001109 H113 H 1 1.2767 4 bmse001109 1 71 80 1 1 1 BMET001109 H114 H 1 1.2767 4 bmse001109 1 72 81 1 1 1 BMET001109 H100 H 1 1.2767 4 bmse001109 1 73 82 1 1 1 BMET001109 H101 H 1 1.2767 4 bmse001109 1 74 83 1 1 1 BMET001109 H76 H 1 1.2767 4 bmse001109 1 75 84 1 1 1 BMET001109 H77 H 1 1.2767 4 bmse001109 1 76 85 1 1 1 BMET001109 H74 H 1 3.5884 1 bmse001109 1 77 86 1 1 1 BMET001109 H75 H 1 3.5884 1 bmse001109 1 78 87 1 1 1 BMET001109 H118 H 1 1.2767 4 bmse001109 1 79 88 1 1 1 BMET001109 H119 H 1 1.2767 4 bmse001109 1 80 89 1 1 1 BMET001109 H104 H 1 1.2767 4 bmse001109 1 81 90 1 1 1 BMET001109 H105 H 1 1.2767 4 bmse001109 1 82 91 1 1 1 BMET001109 H72 H 1 3.9169 1 bmse001109 1 83 92 1 1 1 BMET001109 H73 H 1 2.17 1 bmse001109 1 84 93 1 1 1 BMET001109 H124 H 1 2.17 1 bmse001109 1 85 94 1 1 1 BMET001109 H116 H 1 1.2767 4 bmse001109 1 86 95 1 1 1 BMET001109 H117 H 1 1.2767 4 bmse001109 1 87 96 1 1 1 BMET001109 H70 H 1 4.063 1 bmse001109 1 88 97 1 1 1 BMET001109 H71 H 1 3.2086 1 bmse001109 1 89 98 1 1 1 BMET001109 H125 H 1 3.2086 1 bmse001109 1 90 99 1 1 1 BMET001109 H55 H 1 3.2086 1 bmse001109 1 91 100 1 1 1 BMET001109 H57 H 1 3.2086 1 bmse001109 1 92 101 1 1 1 BMET001109 H56 H 1 3.2086 1 bmse001109 1 93 102 1 1 1 BMET001109 H60 H 1 3.2086 1 bmse001109 1 94 103 1 1 1 BMET001109 H59 H 1 3.2086 1 bmse001109 1 95 104 1 1 1 BMET001109 H58 H 1 3.2086 1 bmse001109 1 96 105 1 1 1 BMET001109 H62 H 1 3.2086 1 bmse001109 1 97 106 1 1 1 BMET001109 H63 H 1 2.0205 1 bmse001109 1 98 107 1 1 1 BMET001109 H61 H 1 2.0205 1 bmse001109 1 99 108 1 1 1 BMET001109 H108 H 1 1.2652 4 bmse001109 1 100 109 1 1 1 BMET001109 H109 H 1 1.2652 4 bmse001109 1 101 110 1 1 1 BMET001109 H68 H 1 4.2409 1 bmse001109 1 102 111 1 1 1 BMET001109 H69 H 1 4.2409 1 bmse001109 1 103 113 1 1 1 BMET001109 H121 H 1 3.8792 2 bmse001109 1 104 114 1 1 1 BMET001109 H122 H 1 4.17 2 bmse001109 1 105 115 1 1 1 BMET001109 H123 H 1 1.2882 1 bmse001109 1 106 116 1 1 1 BMET001109 H66 H 1 1.2882 1 bmse001109 1 107 117 1 1 1 BMET001109 H67 H 1 5.4434 1 bmse001109 1 108 118 1 1 1 BMET001109 H115 H 1 5.7083 1 bmse001109 1 109 119 1 1 1 BMET001109 H112 H 1 1.2882 1 bmse001109 1 110 120 1 1 1 BMET001109 H64 H 1 1.2882 1 bmse001109 1 111 121 1 1 1 BMET001109 H65 H 1 0.8856 1 bmse001109 1 112 122 1 1 1 BMET001109 H54 H 1 0.8856 1 bmse001109 1 113 123 1 1 1 BMET001109 H53 H 1 0.8856 1 bmse001109 1 114 124 1 1 1 BMET001109 H52 H 1 0.8856 1 bmse001109 1 115 125 1 1 1 BMET001109 H50 H 1 0.8856 1 bmse001109 1 116 126 1 1 1 BMET001109 H49 H 1 0.8856 1 bmse001109 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 bmse001109 1 1 2 bmse001109 1 1 3 bmse001109 1 1 4 bmse001109 1 1 5 bmse001109 1 1 6 bmse001109 1 1 7 bmse001109 1 1 8 bmse001109 1 1 9 bmse001109 1 1 10 bmse001109 1 1 11 bmse001109 1 1 12 bmse001109 1 1 13 bmse001109 1 1 14 bmse001109 1 1 16 bmse001109 1 1 17 bmse001109 1 1 18 bmse001109 1 1 20 bmse001109 1 1 21 bmse001109 1 1 24 bmse001109 1 1 30 bmse001109 1 2 40 bmse001109 1 2 41 bmse001109 1 2 42 bmse001109 1 2 43 bmse001109 1 2 44 bmse001109 1 2 45 bmse001109 1 2 46 bmse001109 1 2 47 bmse001109 1 2 48 bmse001109 1 2 49 bmse001109 1 2 50 bmse001109 1 2 51 bmse001109 1 2 52 bmse001109 1 2 53 bmse001109 1 2 54 bmse001109 1 2 55 bmse001109 1 2 56 bmse001109 1 2 57 bmse001109 1 2 58 bmse001109 1 2 59 bmse001109 1 2 60 bmse001109 1 2 61 bmse001109 1 2 62 bmse001109 1 2 63 bmse001109 1 2 64 bmse001109 1 2 65 bmse001109 1 2 66 bmse001109 1 2 67 bmse001109 1 2 70 bmse001109 1 2 71 bmse001109 1 2 72 bmse001109 1 2 73 bmse001109 1 2 74 bmse001109 1 2 75 bmse001109 1 2 78 bmse001109 1 2 79 bmse001109 1 2 80 bmse001109 1 2 81 bmse001109 1 2 85 bmse001109 1 2 86 bmse001109 1 2 99 bmse001109 1 2 100 bmse001109 1 stop_ save_