################################### # 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 bmse001171 _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 bmse001171 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001171 1 3 '1D 13C' 1 $sample_1 bmse001171 1 4 '1D DEPT90' 1 $sample_1 bmse001171 1 5 '1D DEPT135' 1 $sample_1 bmse001171 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001171 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001171 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001171 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001171 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 bmse001171 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 4 1 1 1 BMET001171 C16 C 13 35.7127 4 bmse001171 1 2 5 1 1 1 BMET001171 C17 C 13 40.0805 4 bmse001171 1 3 6 1 1 1 BMET001171 C18 C 13 41.879 4 bmse001171 1 4 7 1 1 1 BMET001171 C20 C 13 48.5399 1 bmse001171 1 5 8 1 1 1 BMET001171 C19 C 13 34.5912 1 bmse001171 1 6 9 1 1 1 BMET001171 C14 C 13 50.5006 4 bmse001171 1 7 10 1 1 1 BMET001171 C7 C 13 20.143 4 bmse001171 1 8 11 1 1 1 BMET001171 C10 C 13 23.7914 4 bmse001171 1 9 12 1 1 1 BMET001171 C21 C 13 90.1213 1 bmse001171 1 10 13 1 1 1 BMET001171 C5 C 13 26.5148 4 bmse001171 1 11 14 1 1 1 BMET001171 C8 C 13 27.1314 4 bmse001171 1 12 15 1 1 1 BMET001171 C4 C 13 30.4201 4 bmse001171 1 13 16 1 1 1 BMET001171 C11 C 13 30.4714 4 bmse001171 1 14 17 1 1 1 BMET001171 C9 C 13 33.4004 4 bmse001171 1 15 18 1 1 1 BMET001171 C12 C 13 35.353 4 bmse001171 1 16 19 1 1 1 BMET001171 C3 C 13 15.4156 1 bmse001171 1 17 20 1 1 1 BMET001171 C2 C 13 23.3289 1 bmse001171 1 18 21 1 1 1 BMET001171 C6 C 13 36.3807 4 bmse001171 1 19 22 1 1 1 BMET001171 C15 C 13 71.6595 1 bmse001171 1 20 23 1 1 1 BMET001171 C13 C 13 211.9793 1 bmse001171 1 21 24 1 1 1 BMET001171 C1 C 13 27.8508 1 bmse001171 1 22 25 1 1 1 BMET001171 H58 H 1 1.4045 4 bmse001171 1 23 26 1 1 1 BMET001171 H57 H 1 1.4548 4 bmse001171 1 24 27 1 1 1 BMET001171 H54 H 1 1.464 4 bmse001171 1 25 28 1 1 1 BMET001171 H55 H 1 1.7568 4 bmse001171 1 26 29 1 1 1 BMET001171 H56 H 1 0.9973 4 bmse001171 1 27 30 1 1 1 BMET001171 H52 H 1 1.1895 4 bmse001171 1 28 31 1 1 1 BMET001171 H40 H 1 1.2078 4 bmse001171 1 29 32 1 1 1 BMET001171 H41 H 1 1.2718 4 bmse001171 1 30 33 1 1 1 BMET001171 H46 H 1 1.2947 4 bmse001171 1 31 34 1 1 1 BMET001171 H47 H 1 1.2993 4 bmse001171 1 32 35 1 1 1 BMET001171 H36 H 1 1.3679 4 bmse001171 1 33 36 1 1 1 BMET001171 H37 H 1 1.4548 4 bmse001171 1 34 37 1 1 1 BMET001171 H42 H 1 1.5097 4 bmse001171 1 35 38 1 1 1 BMET001171 H43 H 1 1.528 4 bmse001171 1 36 39 1 1 1 BMET001171 H34 H 1 1.5738 4 bmse001171 1 37 40 1 1 1 BMET001171 H35 H 1 1.6882 4 bmse001171 1 38 41 1 1 1 BMET001171 H48 H 1 1.7476 4 bmse001171 1 39 42 1 1 1 BMET001171 H49 H 1 1.7888 4 bmse001171 1 40 43 1 1 1 BMET001171 H44 H 1 1.7934 4 bmse001171 1 41 44 1 1 1 BMET001171 H45 H 1 1.8666 4 bmse001171 1 42 45 1 1 1 BMET001171 H50 H 1 0.6954 1 bmse001171 1 43 46 1 1 1 BMET001171 H51 H 1 0.6954 1 bmse001171 1 44 47 1 1 1 BMET001171 H31 H 1 0.6954 1 bmse001171 1 45 48 1 1 1 BMET001171 H33 H 1 0.9196 1 bmse001171 1 46 49 1 1 1 BMET001171 H32 H 1 0.9196 1 bmse001171 1 47 50 1 1 1 BMET001171 H29 H 1 0.9196 1 bmse001171 1 48 51 1 1 1 BMET001171 H30 H 1 2.6489 4 bmse001171 1 49 52 1 1 1 BMET001171 H28 H 1 0.9973 4 bmse001171 1 50 53 1 1 1 BMET001171 H38 H 1 3.6244 1 bmse001171 1 51 55 1 1 1 BMET001171 H53 H 1 2.2646 1 bmse001171 1 52 56 1 1 1 BMET001171 H25 H 1 2.2646 1 bmse001171 1 53 57 1 1 1 BMET001171 H26 H 1 2.2646 1 bmse001171 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 bmse001171 1 1 2 bmse001171 1 1 3 bmse001171 1 1 6 bmse001171 1 2 7 bmse001171 1 2 8 bmse001171 1 2 10 bmse001171 1 2 11 bmse001171 1 2 12 bmse001171 1 2 13 bmse001171 1 2 14 bmse001171 1 2 15 bmse001171 1 2 18 bmse001171 1 3 22 bmse001171 1 3 23 bmse001171 1 3 24 bmse001171 1 3 25 bmse001171 1 4 26 bmse001171 1 4 27 bmse001171 1 4 28 bmse001171 1 4 29 bmse001171 1 4 30 bmse001171 1 4 31 bmse001171 1 4 32 bmse001171 1 4 33 bmse001171 1 4 34 bmse001171 1 4 35 bmse001171 1 4 36 bmse001171 1 4 37 bmse001171 1 4 38 bmse001171 1 4 39 bmse001171 1 4 40 bmse001171 1 4 41 bmse001171 1 4 48 bmse001171 1 4 49 bmse001171 1 stop_ save_