################################### # 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 bmse001149 _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 bmse001149 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001149 1 3 '1D 13C' 1 $sample_1 bmse001149 1 4 '1D DEPT90' 1 $sample_1 bmse001149 1 5 '1D DEPT135' 1 $sample_1 bmse001149 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001149 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001149 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001149 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001149 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 bmse001149 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 3 1 1 1 BMET001149 C20 C 13 47.1006 1 bmse001149 1 2 4 1 1 1 BMET001149 C19 C 13 49.5 1 bmse001149 1 3 5 1 1 1 BMET001149 C18 C 13 39.2402 1 bmse001149 1 4 6 1 1 1 BMET001149 C21 C 13 79.873 1 bmse001149 1 5 7 1 1 1 BMET001149 C17 C 13 43.3708 1 bmse001149 1 6 8 1 1 1 BMET001149 C11 C 13 32.6572 1 bmse001149 1 7 9 1 1 1 BMET001149 C10 C 13 22.8471 1 bmse001149 1 8 10 1 1 1 BMET001149 C9 C 13 27.3649 1 bmse001149 1 9 11 1 1 1 BMET001149 C12 C 13 38.853 1 bmse001149 1 10 12 1 1 1 BMET001149 C7 C 13 29.8174 1 bmse001149 1 11 13 1 1 1 BMET001149 C2 C 13 12.7144 1 bmse001149 1 12 14 1 1 1 BMET001149 C16 C 13 137.952 1 bmse001149 1 13 15 1 1 1 BMET001149 C5 C 13 26.3968 1 bmse001149 1 14 16 1 1 1 BMET001149 C14 C 13 132.4961 1 bmse001149 1 15 17 1 1 1 BMET001149 C4 C 13 87.4732 1 bmse001149 1 16 18 1 1 1 BMET001149 C8 C 13 126.3681 1 bmse001149 1 17 19 1 1 1 BMET001149 C13 C 13 113.7434 1 bmse001149 1 18 20 1 1 1 BMET001149 C6 C 13 111.4599 1 bmse001149 1 19 21 1 1 1 BMET001149 C15 C 13 157.3843 1 bmse001149 1 20 22 1 1 1 BMET001149 C1 C 13 74.25 1 bmse001149 1 21 23 1 1 1 BMET001149 C3 C 13 55.1871 1 bmse001149 1 22 24 1 1 1 BMET001149 H49 H 1 1.7042 1 bmse001149 1 23 25 1 1 1 BMET001149 H48 H 1 1.4265 1 bmse001149 1 24 26 1 1 1 BMET001149 H47 H 1 2.2271 1 bmse001149 1 25 27 1 1 1 BMET001149 H46 H 1 1.7309 2 bmse001149 1 26 28 1 1 1 BMET001149 H41 H 1 1.9113 2 bmse001149 1 27 29 1 1 1 BMET001149 H42 H 1 1.4039 2 bmse001149 1 28 30 1 1 1 BMET001149 H39 H 1 1.7873 2 bmse001149 1 29 31 1 1 1 BMET001149 H40 H 1 1.3588 2 bmse001149 1 30 32 1 1 1 BMET001149 H37 H 1 1.8775 2 bmse001149 1 31 33 1 1 1 BMET001149 H38 H 1 2.0185 2 bmse001149 1 32 34 1 1 1 BMET001149 H43 H 1 2.3398 2 bmse001149 1 33 35 1 1 1 BMET001149 H44 H 1 2.8473 1 bmse001149 1 34 36 1 1 1 BMET001149 H34 H 1 2.8473 1 bmse001149 1 35 37 1 1 1 BMET001149 H35 H 1 0.8852 1 bmse001149 1 36 38 1 1 1 BMET001149 H26 H 1 0.8852 1 bmse001149 1 37 39 1 1 1 BMET001149 H25 H 1 0.8852 1 bmse001149 1 38 40 1 1 1 BMET001149 H27 H 1 1.4772 2 bmse001149 1 39 41 1 1 1 BMET001149 H31 H 1 2.3737 2 bmse001149 1 40 43 1 1 1 BMET001149 H36 H 1 7.2167 1 bmse001149 1 41 44 1 1 1 BMET001149 H45 H 1 6.6332 1 bmse001149 1 42 45 1 1 1 BMET001149 H33 H 1 6.7201 1 bmse001149 1 43 46 1 1 1 BMET001149 H24 H 1 2.6067 1 bmse001149 1 44 47 1 1 1 BMET001149 H28 H 1 3.7703 1 bmse001149 1 45 48 1 1 1 BMET001149 H30 H 1 3.7703 1 bmse001149 1 46 49 1 1 1 BMET001149 H29 H 1 3.7703 1 bmse001149 1 stop_ save_