################################### # 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 bmse000232 _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 bmse000232 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000232 1 3 '1D 13C' 1 $sample_1 bmse000232 1 4 '1D DEPT90' 1 $sample_1 bmse000232 1 5 '1D DEPT135' 1 $sample_1 bmse000232 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000232 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_3 bmse000232 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 C20 C 13 102.510 4 C1 bmse000232 1 2 1 1 1 C20 C 13 79.551 4 C1 bmse000232 1 3 1 1 1 C20 C 13 75.583 4 C1 bmse000232 1 4 1 1 1 C20 C 13 74.206 4 C1 bmse000232 1 5 1 1 1 C20 C 13 72.045 4 C1 bmse000232 1 6 1 1 1 C8 C 13 102.510 4 C2 bmse000232 1 7 1 1 1 C8 C 13 79.551 4 C2 bmse000232 1 8 1 1 1 C8 C 13 75.583 4 C2 bmse000232 1 9 1 1 1 C8 C 13 74.206 4 C2 bmse000232 1 10 1 1 1 C8 C 13 72.045 4 C2 bmse000232 1 11 1 1 1 C14 C 13 102.510 4 C4 bmse000232 1 12 1 1 1 C14 C 13 79.551 4 C4 bmse000232 1 13 1 1 1 C14 C 13 75.583 4 C4 bmse000232 1 14 1 1 1 C14 C 13 74.206 4 C4 bmse000232 1 15 1 1 1 C14 C 13 72.045 4 C4 bmse000232 1 16 1 1 1 C23 C 13 102.510 4 C7 bmse000232 1 17 1 1 1 C23 C 13 79.551 4 C7 bmse000232 1 18 1 1 1 C23 C 13 75.583 4 C7 bmse000232 1 19 1 1 1 C23 C 13 74.206 4 C7 bmse000232 1 20 1 1 1 C23 C 13 72.045 4 C7 bmse000232 1 21 1 1 1 C18 C 13 102.510 4 C8 bmse000232 1 22 1 1 1 C18 C 13 79.551 4 C8 bmse000232 1 23 1 1 1 C18 C 13 75.583 4 C8 bmse000232 1 24 1 1 1 C18 C 13 74.206 4 C8 bmse000232 1 25 1 1 1 C18 C 13 72.045 4 C8 bmse000232 1 26 1 1 1 C24 C 13 102.510 4 C10 bmse000232 1 27 1 1 1 C24 C 13 79.551 4 C10 bmse000232 1 28 1 1 1 C24 C 13 75.583 4 C10 bmse000232 1 29 1 1 1 C24 C 13 74.206 4 C10 bmse000232 1 30 1 1 1 C24 C 13 72.045 4 C10 bmse000232 1 31 1 1 1 C17 C 13 102.510 4 C13 bmse000232 1 32 1 1 1 C17 C 13 79.551 4 C13 bmse000232 1 33 1 1 1 C17 C 13 75.583 4 C13 bmse000232 1 34 1 1 1 C17 C 13 74.206 4 C13 bmse000232 1 35 1 1 1 C17 C 13 72.045 4 C13 bmse000232 1 36 1 1 1 C22 C 13 102.510 4 C16 bmse000232 1 37 1 1 1 C22 C 13 79.551 4 C16 bmse000232 1 38 1 1 1 C22 C 13 75.583 4 C16 bmse000232 1 39 1 1 1 C22 C 13 74.206 4 C16 bmse000232 1 40 1 1 1 C22 C 13 72.045 4 C16 bmse000232 1 41 1 1 1 C6 C 13 102.510 4 C17 bmse000232 1 42 1 1 1 C6 C 13 79.551 4 C17 bmse000232 1 43 1 1 1 C6 C 13 75.583 4 C17 bmse000232 1 44 1 1 1 C6 C 13 74.206 4 C17 bmse000232 1 45 1 1 1 C6 C 13 72.045 4 C17 bmse000232 1 46 1 1 1 C12 C 13 102.510 4 C18 bmse000232 1 47 1 1 1 C12 C 13 79.551 4 C18 bmse000232 1 48 1 1 1 C12 C 13 75.583 4 C18 bmse000232 1 49 1 1 1 C12 C 13 74.206 4 C18 bmse000232 1 50 1 1 1 C12 C 13 72.045 4 C18 bmse000232 1 51 1 1 1 C19 C 13 102.510 4 C20 bmse000232 1 52 1 1 1 C19 C 13 79.551 4 C20 bmse000232 1 53 1 1 1 C19 C 13 75.583 4 C20 bmse000232 1 54 1 1 1 C19 C 13 74.206 4 C20 bmse000232 1 55 1 1 1 C19 C 13 72.045 4 C20 bmse000232 1 56 1 1 1 C16 C 13 102.510 4 C22 bmse000232 1 57 1 1 1 C16 C 13 79.551 4 C22 bmse000232 1 58 1 1 1 C16 C 13 75.583 4 C22 bmse000232 1 59 1 1 1 C16 C 13 74.206 4 C22 bmse000232 1 60 1 1 1 C16 C 13 72.045 4 C22 bmse000232 1 61 1 1 1 C10 C 13 102.510 4 C23 bmse000232 1 62 1 1 1 C10 C 13 79.551 4 C23 bmse000232 1 63 1 1 1 C10 C 13 75.583 4 C23 bmse000232 1 64 1 1 1 C10 C 13 74.206 4 C23 bmse000232 1 65 1 1 1 C10 C 13 72.045 4 C23 bmse000232 1 66 1 1 1 C7 C 13 102.510 4 C26 bmse000232 1 67 1 1 1 C7 C 13 79.551 4 C26 bmse000232 1 68 1 1 1 C7 C 13 75.583 4 C26 bmse000232 1 69 1 1 1 C7 C 13 74.206 4 C26 bmse000232 1 70 1 1 1 C7 C 13 72.045 4 C26 bmse000232 1 71 1 1 1 C13 C 13 102.510 4 C27 bmse000232 1 72 1 1 1 C13 C 13 79.551 4 C27 bmse000232 1 73 1 1 1 C13 C 13 75.583 4 C27 bmse000232 1 74 1 1 1 C13 C 13 74.206 4 C27 bmse000232 1 75 1 1 1 C13 C 13 72.045 4 C27 bmse000232 1 76 1 1 1 C5 C 13 102.510 4 C28 bmse000232 1 77 1 1 1 C5 C 13 79.551 4 C28 bmse000232 1 78 1 1 1 C5 C 13 75.583 4 C28 bmse000232 1 79 1 1 1 C5 C 13 74.206 4 C28 bmse000232 1 80 1 1 1 C5 C 13 72.045 4 C28 bmse000232 1 81 1 1 1 C11 C 13 102.510 4 C29 bmse000232 1 82 1 1 1 C11 C 13 79.551 4 C29 bmse000232 1 83 1 1 1 C11 C 13 75.583 4 C29 bmse000232 1 84 1 1 1 C11 C 13 74.206 4 C29 bmse000232 1 85 1 1 1 C11 C 13 72.045 4 C29 bmse000232 1 86 1 1 1 C15 C 13 102.510 4 C35 bmse000232 1 87 1 1 1 C15 C 13 79.551 4 C35 bmse000232 1 88 1 1 1 C15 C 13 75.583 4 C35 bmse000232 1 89 1 1 1 C15 C 13 74.206 4 C35 bmse000232 1 90 1 1 1 C15 C 13 72.045 4 C35 bmse000232 1 91 1 1 1 C9 C 13 102.510 4 C37 bmse000232 1 92 1 1 1 C9 C 13 79.551 4 C37 bmse000232 1 93 1 1 1 C9 C 13 75.583 4 C37 bmse000232 1 94 1 1 1 C9 C 13 74.206 4 C37 bmse000232 1 95 1 1 1 C9 C 13 72.045 4 C37 bmse000232 1 96 1 1 1 C21 C 13 102.510 4 C40 bmse000232 1 97 1 1 1 C21 C 13 79.551 4 C40 bmse000232 1 98 1 1 1 C21 C 13 75.583 4 C40 bmse000232 1 99 1 1 1 C21 C 13 74.206 4 C40 bmse000232 1 100 1 1 1 C21 C 13 72.045 4 C40 bmse000232 1 101 1 1 1 H69 H 1 5.387 4 H46 bmse000232 1 102 1 1 1 H57 H 1 5.387 4 H47 bmse000232 1 103 1 1 1 H63 H 1 5.387 4 H48 bmse000232 1 104 1 1 1 H52 H 1 3.832 4 H49 bmse000232 1 105 1 1 1 H53 H 1 3.832 4 H50 bmse000232 1 106 1 1 1 H72 H 1 5.387 4 H51 bmse000232 1 107 1 1 1 H67 H 1 5.387 4 H52 bmse000232 1 108 1 1 1 H73 H 1 5.387 4 H54 bmse000232 1 109 1 1 1 H66 H 1 5.387 4 H55 bmse000232 1 110 1 1 1 H71 H 1 5.387 4 H57 bmse000232 1 111 1 1 1 H55 H 1 5.387 4 H58 bmse000232 1 112 1 1 1 H61 H 1 5.387 4 H59 bmse000232 1 113 1 1 1 H85 H 1 5.387 4 H60 bmse000232 1 114 1 1 1 H68 H 1 5.387 4 H61 bmse000232 1 115 1 1 1 H65 H 1 5.387 4 H62 bmse000232 1 116 1 1 1 H59 H 1 5.387 4 H63 bmse000232 1 117 1 1 1 H48 H 1 3.832 4 H64 bmse000232 1 118 1 1 1 H49 H 1 3.832 4 H65 bmse000232 1 119 1 1 1 H56 H 1 5.387 4 H67 bmse000232 1 120 1 1 1 H62 H 1 5.387 4 H68 bmse000232 1 121 1 1 1 H54 H 1 5.387 4 H69 bmse000232 1 122 1 1 1 H60 H 1 5.387 4 H70 bmse000232 1 123 1 1 1 H50 H 1 3.832 4 H74 bmse000232 1 124 1 1 1 H51 H 1 3.832 4 H75 bmse000232 1 125 1 1 1 H64 H 1 5.387 4 H76 bmse000232 1 126 1 1 1 H58 H 1 3.832 4 H78 bmse000232 1 127 1 1 1 H46 H 1 3.832 4 H79 bmse000232 1 128 1 1 1 H47 H 1 3.832 4 H80 bmse000232 1 129 1 1 1 H70 H 1 3.832 4 H82 bmse000232 1 stop_ save_