################################### # 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 bmse001118 _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 bmse001118 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001118 1 3 '1D 13C' 1 $sample_1 bmse001118 1 4 '1D DEPT90' 1 $sample_1 bmse001118 1 5 '1D DEPT135' 1 $sample_1 bmse001118 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001118 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001118 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001118 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001118 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 bmse001118 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 1 1 1 1 BMET001118 H1 H 1 1.3614 4 bmse001118 1 2 2 1 1 1 BMET001118 C2 C 13 40.286 4 bmse001118 1 3 3 1 1 1 BMET001118 C3 C 13 31.6953 4 bmse001118 1 4 4 1 1 1 BMET001118 C4 C 13 35.2258 4 bmse001118 1 5 5 1 1 1 BMET001118 C5 C 13 41.696 4 bmse001118 1 6 6 1 1 1 BMET001118 H6 H 1 1.4179 4 bmse001118 1 7 7 1 1 1 BMET001118 C7 C 13 50.6798 4 bmse001118 1 8 8 1 1 1 BMET001118 H8 H 1 1.5466 4 bmse001118 1 9 9 1 1 1 BMET001118 C9 C 13 35.5989 4 bmse001118 1 10 10 1 1 1 BMET001118 C10 C 13 19.6888 4 bmse001118 1 11 11 1 1 1 BMET001118 C11 C 13 219.9719 1 bmse001118 1 12 13 1 1 1 BMET001118 C13 C 13 47.1805 1 bmse001118 1 13 14 1 1 1 BMET001118 C14 C 13 13.6339 1 bmse001118 1 14 15 1 1 1 BMET001118 C15 C 13 21.5518 4 bmse001118 1 15 16 1 1 1 BMET001118 C16 C 13 25.0238 4 bmse001118 1 16 17 1 1 1 BMET001118 C17 C 13 34.986 4 bmse001118 1 17 18 1 1 1 BMET001118 H18 H 1 1.3701 4 bmse001118 1 18 19 1 1 1 BMET001118 C19 C 13 34.3182 1 bmse001118 1 19 20 1 1 1 BMET001118 C20 C 13 23.2031 1 bmse001118 1 20 21 1 1 1 BMET001118 C21 C 13 26.7174 4 bmse001118 1 21 22 1 1 1 BMET001118 C22 C 13 27.7336 4 bmse001118 1 22 23 1 1 1 BMET001118 C23 C 13 75.5813 1 bmse001118 1 23 24 1 1 1 BMET001118 H24 H 1 3.9778 1 bmse001118 1 24 30 1 1 1 BMET001118 C30 C 13 33.3473 4 bmse001118 1 25 32 1 1 1 BMET001118 H32 H 1 0.9427 4 bmse001118 1 26 33 1 1 1 BMET001118 H33 H 1 1.1519 4 bmse001118 1 27 34 1 1 1 BMET001118 H34 H 1 1.201 4 bmse001118 1 28 35 1 1 1 BMET001118 H35 H 1 1.2015 4 bmse001118 1 29 36 1 1 1 BMET001118 H36 H 1 1.2467 4 bmse001118 1 30 37 1 1 1 BMET001118 H37 H 1 1.2537 4 bmse001118 1 31 38 1 1 1 BMET001118 H38 H 1 1.4504 4 bmse001118 1 32 39 1 1 1 BMET001118 H39 H 1 1.4714 4 bmse001118 1 33 40 1 1 1 BMET001118 H40 H 1 0.7831 1 bmse001118 1 34 41 1 1 1 BMET001118 H41 H 1 0.7831 1 bmse001118 1 35 42 1 1 1 BMET001118 H42 H 1 0.7831 1 bmse001118 1 36 43 1 1 1 BMET001118 H43 H 1 1.5101 4 bmse001118 1 37 44 1 1 1 BMET001118 H44 H 1 1.6021 4 bmse001118 1 38 45 1 1 1 BMET001118 H45 H 1 1.6483 4 bmse001118 1 39 46 1 1 1 BMET001118 H46 H 1 1.6729 4 bmse001118 1 40 47 1 1 1 BMET001118 H47 H 1 0.9201 1 bmse001118 1 41 48 1 1 1 BMET001118 H48 H 1 0.9201 1 bmse001118 1 42 49 1 1 1 BMET001118 H49 H 1 0.9201 1 bmse001118 1 43 50 1 1 1 BMET001118 H50 H 1 1.7243 4 bmse001118 1 44 51 1 1 1 BMET001118 H51 H 1 1.7314 4 bmse001118 1 45 52 1 1 1 BMET001118 H52 H 1 1.8402 4 bmse001118 1 46 53 1 1 1 BMET001118 H53 H 1 1.8612 4 bmse001118 1 47 54 1 1 1 BMET001118 H54 H 1 2.018 4 bmse001118 1 48 55 1 1 1 BMET001118 H55 H 1 2.3846 4 bmse001118 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 bmse001118 1 1 6 bmse001118 1 1 8 bmse001118 1 1 17 bmse001118 1 2 2 bmse001118 1 2 5 bmse001118 1 2 7 bmse001118 1 2 16 bmse001118 1 3 3 bmse001118 1 3 4 bmse001118 1 3 9 bmse001118 1 3 10 bmse001118 1 3 14 bmse001118 1 3 15 bmse001118 1 3 20 bmse001118 1 3 21 bmse001118 1 3 24 bmse001118 1 4 25 bmse001118 1 4 26 bmse001118 1 4 27 bmse001118 1 4 28 bmse001118 1 4 29 bmse001118 1 4 30 bmse001118 1 4 31 bmse001118 1 4 32 bmse001118 1 4 36 bmse001118 1 4 37 bmse001118 1 4 38 bmse001118 1 4 39 bmse001118 1 4 43 bmse001118 1 4 44 bmse001118 1 4 45 bmse001118 1 4 46 bmse001118 1 4 47 bmse001118 1 4 48 bmse001118 1 stop_ save_