################################### # 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 bmse000053 _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 bmse000053 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000053 1 3 '1D 1H' 1 $sample_1 bmse000053 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000053 1 5 '1D 13C' 1 $sample_1 bmse000053 1 6 '1D DEPT90' 1 $sample_1 bmse000053 1 7 '1D DEPT135' 1 $sample_1 bmse000053 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000053 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000053 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000053 1 11 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000053 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 bmse000053 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 C1 C 13 131.331 1 C1 bmse000053 1 2 1 1 1 C2 C 13 148.433 1 C2 bmse000053 1 3 1 1 1 C3 C 13 145.053 1 C3 bmse000053 1 4 1 1 1 C4 C 13 142.647 1 C4 bmse000053 1 5 1 1 1 C7 C 13 155.328 1 C5 bmse000053 1 6 1 1 1 C8 C 13 142.304 1 C6 bmse000053 1 7 1 1 1 C6 C 13 68.197 1 C7 bmse000053 1 8 1 1 1 C6 C 13 68.155 1 C7 bmse000053 1 9 1 1 1 C5 C 13 67.668 1 C8 bmse000053 1 10 1 1 1 C5 C 13 67.627 1 C8 bmse000053 1 11 1 1 1 C9 C 13 136.298 1 C9 bmse000053 1 12 1 1 1 C12 C 13 120.806 1 C10 bmse000053 1 13 1 1 1 C17 C 13 157.772 1 C11 bmse000053 1 14 1 1 1 C19 C 13 151.382 1 C12 bmse000053 1 15 1 1 1 C11 C 13 86.542 1 C13 bmse000053 1 16 1 1 1 C11 C 13 86.471 1 C13 bmse000053 1 17 1 1 1 C10 C 13 89.704 1 C14 bmse000053 1 18 1 1 1 C10 C 13 89.633 1 C14 bmse000053 1 19 1 1 1 C14 C 13 73.112 1 C15 bmse000053 1 20 1 1 1 C13 C 13 73.278 1 C16 bmse000053 1 21 1 1 1 C16 C 13 76.703 1 C17 bmse000053 1 22 1 1 1 C15 C 13 80.331 1 C18 bmse000053 1 23 1 1 1 C21 C 13 89.392 1 C19 bmse000053 1 24 1 1 1 C20 C 13 102.740 1 C20 bmse000053 1 25 1 1 1 C18 C 13 167.801 1 C21 bmse000053 1 26 1 1 1 H45 H 1 8.197 1 H45 bmse000053 1 27 1 1 1 H46 H 1 8.825 1 H46 bmse000053 1 28 1 1 1 H47 H 1 9.155 1 H47 bmse000053 1 29 1 1 1 H48 H 1 9.339 1 H48 bmse000053 1 30 1 1 1 H53 H 1 8.019 1 H49 bmse000053 1 31 1 1 1 H54 H 1 8.379 1 H50 bmse000053 1 32 1 1 1 H51 H 1 4.451 4 H51 bmse000053 1 33 1 1 1 H51 H 1 4.389 4 H51 bmse000053 1 34 1 1 1 H51 H 1 4.260 4 H51 bmse000053 1 35 1 1 1 H52 H 1 4.451 4 H52 bmse000053 1 36 1 1 1 H52 H 1 4.389 4 H52 bmse000053 1 37 1 1 1 H52 H 1 4.260 4 H52 bmse000053 1 38 1 1 1 H49 H 1 4.451 4 H53 bmse000053 1 39 1 1 1 H49 H 1 4.389 4 H53 bmse000053 1 40 1 1 1 H49 H 1 4.260 4 H53 bmse000053 1 41 1 1 1 H50 H 1 4.451 4 H54 bmse000053 1 42 1 1 1 H50 H 1 4.389 4 H54 bmse000053 1 43 1 1 1 H50 H 1 4.260 4 H54 bmse000053 1 44 1 1 1 H56 H 1 4.451 4 H55 bmse000053 1 45 1 1 1 H56 H 1 4.389 4 H55 bmse000053 1 46 1 1 1 H56 H 1 4.260 4 H55 bmse000053 1 47 1 1 1 H55 H 1 4.524 4 H56 bmse000053 1 48 1 1 1 H58 H 1 4.524 4 H57 bmse000053 1 49 1 1 1 H57 H 1 4.451 ? H58 bmse000053 1 50 1 1 1 H57 H 1 4.389 ? H58 bmse000053 1 51 1 1 1 H57 H 1 4.260 ? H58 bmse000053 1 52 1 1 1 H60 H 1 4.768 1 H59 bmse000053 1 53 1 1 1 H59 H 1 4.524 4 H60 bmse000053 1 54 1 1 1 H62 H 1 5.993 1 H61 bmse000053 1 55 1 1 1 H61 H 1 6.097 1 H62 bmse000053 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 32 bmse000053 1 1 35 bmse000053 1 1 38 bmse000053 1 1 41 bmse000053 1 1 44 bmse000053 1 1 49 bmse000053 1 2 33 bmse000053 1 2 36 bmse000053 1 2 39 bmse000053 1 2 42 bmse000053 1 2 45 bmse000053 1 2 50 bmse000053 1 3 34 bmse000053 1 3 37 bmse000053 1 3 40 bmse000053 1 3 43 bmse000053 1 3 46 bmse000053 1 3 51 bmse000053 1 4 47 bmse000053 1 4 48 bmse000053 1 4 53 bmse000053 1 stop_ save_