################################### # 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 bmse001170 _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 bmse001170 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001170 1 3 '1D 13C' 1 $sample_1 bmse001170 1 4 '1D DEPT90' 1 $sample_1 bmse001170 1 5 '1D DEPT135' 1 $sample_1 bmse001170 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001170 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001170 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001170 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001170 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 bmse001170 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 5 1 1 1 BMET001170 C15 C 13 36.5037 1 bmse001170 1 2 6 1 1 1 BMET001170 C16 C 13 50.2325 1 bmse001170 1 3 7 1 1 1 BMET001170 C20 C 13 51.7656 1 bmse001170 1 4 8 1 1 1 BMET001170 C18 C 13 51.4032 1 bmse001170 1 5 9 1 1 1 BMET001170 C19 C 13 34.0032 1 bmse001170 1 6 10 1 1 1 BMET001170 C13 C 13 42.6764 1 bmse001170 1 7 11 1 1 1 BMET001170 C21 C 13 88.901 1 bmse001170 1 8 12 1 1 1 BMET001170 C5 C 13 27.3512 1 bmse001170 1 9 13 1 1 1 BMET001170 C7 C 13 23.307 1 bmse001170 1 10 14 1 1 1 BMET001170 C11 C 13 50.1261 1 bmse001170 1 11 15 1 1 1 BMET001170 C4 C 13 26.6062 1 bmse001170 1 12 16 1 1 1 BMET001170 C17 C 13 211.439 1 bmse001170 1 13 17 1 1 1 BMET001170 C9 C 13 33.8431 1 bmse001170 1 14 18 1 1 1 BMET001170 C8 C 13 34.3752 1 bmse001170 1 15 19 1 1 1 BMET001170 C10 C 13 36.4 1 bmse001170 1 16 20 1 1 1 BMET001170 C3 C 13 16.0702 1 bmse001170 1 17 21 1 1 1 BMET001170 C2 C 13 23.0942 1 bmse001170 1 18 22 1 1 1 BMET001170 C6 C 13 31.1825 1 bmse001170 1 19 23 1 1 1 BMET001170 C14 C 13 71.3903 1 bmse001170 1 20 24 1 1 1 BMET001170 C12 C 13 210.9128 1 bmse001170 1 21 25 1 1 1 BMET001170 C1 C 13 27.8833 1 bmse001170 1 22 26 1 1 1 BMET001170 H57 H 1 1.7774 1 bmse001170 1 23 27 1 1 1 BMET001170 H56 H 1 2.4038 1 bmse001170 1 24 28 1 1 1 BMET001170 H53 H 1 2.4767 1 bmse001170 1 25 29 1 1 1 BMET001170 H54 H 1 1.3403 1 bmse001170 1 26 30 1 1 1 BMET001170 H55 H 1 1.4277 2 bmse001170 1 27 31 1 1 1 BMET001170 H51 H 1 1.588 2 bmse001170 1 28 32 1 1 1 BMET001170 H37 H 1 1.4132 2 bmse001170 1 29 33 1 1 1 BMET001170 H38 H 1 1.9376 2 bmse001170 1 30 34 1 1 1 BMET001170 H41 H 1 1.9959 2 bmse001170 1 31 35 1 1 1 BMET001170 H42 H 1 2.8191 2 bmse001170 1 32 36 1 1 1 BMET001170 H49 H 1 1.3039 2 bmse001170 1 33 37 1 1 1 BMET001170 H50 H 1 1.8939 2 bmse001170 1 34 38 1 1 1 BMET001170 H35 H 1 1.7264 2 bmse001170 1 35 39 1 1 1 BMET001170 H36 H 1 2.7316 2 bmse001170 1 36 40 1 1 1 BMET001170 H45 H 1 1.0125 2 bmse001170 1 37 41 1 1 1 BMET001170 H46 H 1 2.5277 2 bmse001170 1 38 42 1 1 1 BMET001170 H43 H 1 1.5661 2 bmse001170 1 39 43 1 1 1 BMET001170 H44 H 1 1.6536 2 bmse001170 1 40 44 1 1 1 BMET001170 H47 H 1 0.6556 1 bmse001170 1 41 45 1 1 1 BMET001170 H48 H 1 0.6556 1 bmse001170 1 42 46 1 1 1 BMET001170 H33 H 1 0.6556 1 bmse001170 1 43 47 1 1 1 BMET001170 H32 H 1 1.1436 1 bmse001170 1 44 48 1 1 1 BMET001170 H34 H 1 1.1436 1 bmse001170 1 45 49 1 1 1 BMET001170 H29 H 1 1.1436 1 bmse001170 1 46 50 1 1 1 BMET001170 H30 H 1 1.1801 2 bmse001170 1 47 51 1 1 1 BMET001170 H31 H 1 1.69 2 bmse001170 1 48 52 1 1 1 BMET001170 H39 H 1 3.6422 1 bmse001170 1 49 54 1 1 1 BMET001170 H52 H 1 2.2509 1 bmse001170 1 50 55 1 1 1 BMET001170 H26 H 1 2.2509 1 bmse001170 1 51 56 1 1 1 BMET001170 H28 H 1 2.2509 1 bmse001170 1 stop_ save_