################################### # 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 bmse001119 _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 bmse001119 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001119 1 3 '1D 13C' 1 $sample_1 bmse001119 1 4 '1D DEPT90' 1 $sample_1 bmse001119 1 5 '1D DEPT135' 1 $sample_1 bmse001119 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001119 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001119 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001119 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001119 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 bmse001119 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 11 1 1 1 BMET001119 C22 C 13 29.2 4 bmse001119 1 2 12 1 1 1 BMET001119 C19 C 13 29.2 4 bmse001119 1 3 13 1 1 1 BMET001119 C24 C 13 29.2 4 bmse001119 1 4 14 1 1 1 BMET001119 C17 C 13 29.33 4 bmse001119 1 5 15 1 1 1 BMET001119 C26 C 13 29.33 4 bmse001119 1 6 16 1 1 1 BMET001119 C15 C 13 29.33 4 bmse001119 1 7 17 1 1 1 BMET001119 C28 C 13 29.55 4 bmse001119 1 8 18 1 1 1 BMET001119 C13 C 13 29.55 4 bmse001119 1 9 19 1 1 1 BMET001119 C30 C 13 29.55 4 bmse001119 1 10 20 1 1 1 BMET001119 C11 C 13 29.68 4 bmse001119 1 11 21 1 1 1 BMET001119 C36 C 13 66.3619 1 bmse001119 1 12 22 1 1 1 BMET001119 C9 C 13 31.8814 1 bmse001119 1 13 23 1 1 1 BMET001119 C32 C 13 24.8885 1 bmse001119 1 14 24 1 1 1 BMET001119 C3 C 13 54.5462 1 bmse001119 1 15 25 1 1 1 BMET001119 C4 C 13 54.5462 1 bmse001119 1 16 26 1 1 1 BMET001119 C5 C 13 54.5462 1 bmse001119 1 17 27 1 1 1 BMET001119 C37 C 13 59.3887 1 bmse001119 1 18 28 1 1 1 BMET001119 C7 C 13 22.708 1 bmse001119 1 19 29 1 1 1 BMET001119 C34 C 13 34.16 1 bmse001119 1 20 30 1 1 1 BMET001119 C29 C 13 29.68 4 bmse001119 1 21 31 1 1 1 BMET001119 C27 C 13 29.68 4 bmse001119 1 22 32 1 1 1 BMET001119 C31 C 13 29.73 4 bmse001119 1 23 33 1 1 1 BMET001119 C25 C 13 29.73 4 bmse001119 1 24 34 1 1 1 BMET001119 C14 C 13 29.73 4 bmse001119 1 25 35 1 1 1 BMET001119 C12 C 13 29.78 4 bmse001119 1 26 36 1 1 1 BMET001119 C33 C 13 24.8885 1 bmse001119 1 27 37 1 1 1 BMET001119 C16 C 13 29.78 4 bmse001119 1 28 38 1 1 1 BMET001119 C10 C 13 29.78 4 bmse001119 1 29 39 1 1 1 BMET001119 C2 C 13 14.13 1 bmse001119 1 30 40 1 1 1 BMET001119 C23 C 13 27.2195 1 bmse001119 1 31 41 1 1 1 BMET001119 C41 C 13 173.19 4 bmse001119 1 32 42 1 1 1 BMET001119 C18 C 13 27.2195 1 bmse001119 1 33 43 1 1 1 BMET001119 C8 C 13 31.8814 1 bmse001119 1 34 44 1 1 1 BMET001119 C40 C 13 70.4296 1 bmse001119 1 35 45 1 1 1 BMET001119 C35 C 13 34.16 1 bmse001119 1 36 46 1 1 1 BMET001119 C38 C 13 62.9915 1 bmse001119 1 37 47 1 1 1 BMET001119 C39 C 13 63.2627 1 bmse001119 1 38 48 1 1 1 BMET001119 C21 C 13 129.6875 4 bmse001119 1 39 49 1 1 1 BMET001119 C20 C 13 130.0229 4 bmse001119 1 40 50 1 1 1 BMET001119 C6 C 13 22.708 1 bmse001119 1 41 51 1 1 1 BMET001119 C42 C 13 173.5806 4 bmse001119 1 42 52 1 1 1 BMET001119 C1 C 13 14.13 1 bmse001119 1 43 53 1 1 1 BMET001119 H98 H 1 1.29 1 bmse001119 1 44 54 1 1 1 BMET001119 H99 H 1 1.29 1 bmse001119 1 45 55 1 1 1 BMET001119 H94 H 1 1.29 1 bmse001119 1 46 56 1 1 1 BMET001119 H95 H 1 1.29 1 bmse001119 1 47 57 1 1 1 BMET001119 H102 H 1 1.29 1 bmse001119 1 48 58 1 1 1 BMET001119 H103 H 1 1.29 1 bmse001119 1 49 59 1 1 1 BMET001119 H90 H 1 1.29 1 bmse001119 1 50 60 1 1 1 BMET001119 H91 H 1 1.29 1 bmse001119 1 51 61 1 1 1 BMET001119 H106 H 1 1.29 1 bmse001119 1 52 62 1 1 1 BMET001119 H107 H 1 1.29 1 bmse001119 1 53 63 1 1 1 BMET001119 H86 H 1 1.29 1 bmse001119 1 54 64 1 1 1 BMET001119 H87 H 1 1.29 1 bmse001119 1 55 65 1 1 1 BMET001119 H110 H 1 1.29 1 bmse001119 1 56 66 1 1 1 BMET001119 H111 H 1 1.29 1 bmse001119 1 57 67 1 1 1 BMET001119 H82 H 1 1.29 1 bmse001119 1 58 68 1 1 1 BMET001119 H83 H 1 1.29 1 bmse001119 1 59 69 1 1 1 BMET001119 H114 H 1 1.29 1 bmse001119 1 60 70 1 1 1 BMET001119 H115 H 1 1.29 1 bmse001119 1 61 71 1 1 1 BMET001119 H78 H 1 1.29 1 bmse001119 1 62 72 1 1 1 BMET001119 H79 H 1 1.29 1 bmse001119 1 63 73 1 1 1 BMET001119 H126 H 1 3.81 1 bmse001119 1 64 74 1 1 1 BMET001119 H127 H 1 3.81 1 bmse001119 1 65 75 1 1 1 BMET001119 H74 H 1 1.2459 1 bmse001119 1 66 76 1 1 1 BMET001119 H75 H 1 1.2459 1 bmse001119 1 67 77 1 1 1 BMET001119 H118 H 1 1.586 1 bmse001119 1 68 78 1 1 1 BMET001119 H119 H 1 1.586 1 bmse001119 1 69 79 1 1 1 BMET001119 H61 H 1 3.3803 1 bmse001119 1 70 80 1 1 1 BMET001119 H59 H 1 3.3803 1 bmse001119 1 71 81 1 1 1 BMET001119 H60 H 1 3.3803 1 bmse001119 1 72 82 1 1 1 BMET001119 H62 H 1 3.3803 1 bmse001119 1 73 83 1 1 1 BMET001119 H64 H 1 3.3803 1 bmse001119 1 74 84 1 1 1 BMET001119 H63 H 1 3.3803 1 bmse001119 1 75 85 1 1 1 BMET001119 H67 H 1 3.3803 1 bmse001119 1 76 86 1 1 1 BMET001119 H65 H 1 3.3803 1 bmse001119 1 77 87 1 1 1 BMET001119 H66 H 1 3.3803 1 bmse001119 1 78 88 1 1 1 BMET001119 H128 H 1 4.3113 1 bmse001119 1 79 89 1 1 1 BMET001119 H129 H 1 4.3113 1 bmse001119 1 80 90 1 1 1 BMET001119 H70 H 1 1.2868 1 bmse001119 1 81 91 1 1 1 BMET001119 H71 H 1 1.2868 1 bmse001119 1 82 92 1 1 1 BMET001119 H122 H 1 2.2827 1 bmse001119 1 83 93 1 1 1 BMET001119 H123 H 1 2.2827 1 bmse001119 1 84 94 1 1 1 BMET001119 H112 H 1 1.29 1 bmse001119 1 85 95 1 1 1 BMET001119 H113 H 1 1.29 1 bmse001119 1 86 96 1 1 1 BMET001119 H108 H 1 1.29 1 bmse001119 1 87 97 1 1 1 BMET001119 H109 H 1 1.29 1 bmse001119 1 88 98 1 1 1 BMET001119 H116 H 1 1.29 1 bmse001119 1 89 99 1 1 1 BMET001119 H117 H 1 1.29 1 bmse001119 1 90 100 1 1 1 BMET001119 H104 H 1 1.29 1 bmse001119 1 91 101 1 1 1 BMET001119 H105 H 1 1.29 1 bmse001119 1 92 102 1 1 1 BMET001119 H84 H 1 1.29 1 bmse001119 1 93 103 1 1 1 BMET001119 H85 H 1 1.29 1 bmse001119 1 94 104 1 1 1 BMET001119 H80 H 1 1.29 1 bmse001119 1 95 105 1 1 1 BMET001119 H81 H 1 1.29 1 bmse001119 1 96 106 1 1 1 BMET001119 H120 H 1 1.586 1 bmse001119 1 97 107 1 1 1 BMET001119 H121 H 1 1.586 1 bmse001119 1 98 108 1 1 1 BMET001119 H88 H 1 1.29 1 bmse001119 1 99 109 1 1 1 BMET001119 H89 H 1 1.29 1 bmse001119 1 100 110 1 1 1 BMET001119 H76 H 1 1.29 1 bmse001119 1 101 111 1 1 1 BMET001119 H77 H 1 1.29 1 bmse001119 1 102 112 1 1 1 BMET001119 H57 H 1 0.8934 1 bmse001119 1 103 113 1 1 1 BMET001119 H56 H 1 0.8934 1 bmse001119 1 104 114 1 1 1 BMET001119 H58 H 1 0.8934 1 bmse001119 1 105 115 1 1 1 BMET001119 H100 H 1 2.0122 1 bmse001119 1 106 116 1 1 1 BMET001119 H101 H 1 2.0122 1 bmse001119 1 107 117 1 1 1 BMET001119 H92 H 1 2.0122 1 bmse001119 1 108 118 1 1 1 BMET001119 H93 H 1 2.0122 1 bmse001119 1 109 119 1 1 1 BMET001119 H72 H 1 1.2459 1 bmse001119 1 110 120 1 1 1 BMET001119 H73 H 1 1.2459 1 bmse001119 1 111 121 1 1 1 BMET001119 H134 H 1 5.1989 1 bmse001119 1 112 122 1 1 1 BMET001119 H124 H 1 2.2827 1 bmse001119 1 113 123 1 1 1 BMET001119 H125 H 1 2.2827 1 bmse001119 1 114 124 1 1 1 BMET001119 H130 H 1 4.1244 1 bmse001119 1 115 125 1 1 1 BMET001119 H131 H 1 4.1244 1 bmse001119 1 116 126 1 1 1 BMET001119 H132 H 1 3.9476 1 bmse001119 1 117 127 1 1 1 BMET001119 H133 H 1 3.9476 1 bmse001119 1 118 128 1 1 1 BMET001119 H97 H 1 5.34 1 bmse001119 1 119 129 1 1 1 BMET001119 H96 H 1 5.34 1 bmse001119 1 120 130 1 1 1 BMET001119 H68 H 1 1.2868 1 bmse001119 1 121 131 1 1 1 BMET001119 H69 H 1 1.2868 1 bmse001119 1 122 132 1 1 1 BMET001119 H54 H 1 0.8934 1 bmse001119 1 123 133 1 1 1 BMET001119 H55 H 1 0.8934 1 bmse001119 1 124 134 1 1 1 BMET001119 H53 H 1 0.8934 1 bmse001119 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 bmse001119 1 1 2 bmse001119 1 1 3 bmse001119 1 1 4 bmse001119 1 1 5 bmse001119 1 1 6 bmse001119 1 1 7 bmse001119 1 1 8 bmse001119 1 1 9 bmse001119 1 1 10 bmse001119 1 1 20 bmse001119 1 1 21 bmse001119 1 1 22 bmse001119 1 1 23 bmse001119 1 1 24 bmse001119 1 1 25 bmse001119 1 1 27 bmse001119 1 1 28 bmse001119 1 2 31 bmse001119 1 2 41 bmse001119 1 3 38 bmse001119 1 3 39 bmse001119 1 stop_ save_