################################### # 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 bmse001137 _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 bmse001137 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001137 1 3 '1D 13C' 1 $sample_1 bmse001137 1 4 '1D DEPT90' 1 $sample_1 bmse001137 1 5 '1D DEPT135' 1 $sample_1 bmse001137 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001137 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001137 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001137 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001137 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 bmse001137 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 10 1 1 1 BMET001137 C21 C 13 65.9925 1 bmse001137 1 2 11 1 1 1 BMET001137 C2 C 13 54.1477 1 bmse001137 1 3 12 1 1 1 BMET001137 C3 C 13 54.1477 1 bmse001137 1 4 13 1 1 1 BMET001137 C4 C 13 54.1477 1 bmse001137 1 5 14 1 1 1 BMET001137 C22 C 13 59.3034 1 bmse001137 1 6 15 1 1 1 BMET001137 C17 C 13 29.3184 4 bmse001137 1 7 16 1 1 1 BMET001137 C16 C 13 29.8 4 bmse001137 1 8 17 1 1 1 BMET001137 C8 C 13 22.6779 4 bmse001137 1 9 18 1 1 1 BMET001137 C9 C 13 22.6779 4 bmse001137 1 10 19 1 1 1 BMET001137 C18 C 13 29.3184 4 bmse001137 1 11 20 1 1 1 BMET001137 C15 C 13 29.3184 4 bmse001137 1 12 21 1 1 1 BMET001137 C7 C 13 22.6779 4 bmse001137 1 13 22 1 1 1 BMET001137 C10 C 13 31.9 4 bmse001137 1 14 23 1 1 1 BMET001137 C19 C 13 24.7661 1 bmse001137 1 15 24 1 1 1 BMET001137 C6 C 13 31.9 4 bmse001137 1 16 25 1 1 1 BMET001137 C14 C 13 27.2739 1 bmse001137 1 17 26 1 1 1 BMET001137 C11 C 13 27.2739 1 bmse001137 1 18 27 1 1 1 BMET001137 C5 C 13 31.9 4 bmse001137 1 19 28 1 1 1 BMET001137 C20 C 13 34.0214 1 bmse001137 1 20 29 1 1 1 BMET001137 C13 C 13 129.6834 4 bmse001137 1 21 30 1 1 1 BMET001137 C12 C 13 130.0005 4 bmse001137 1 22 31 1 1 1 BMET001137 C1 C 13 14.0745 1 bmse001137 1 23 32 1 1 1 BMET001137 C26 C 13 173.9563 1 bmse001137 1 24 33 1 1 1 BMET001137 C25 C 13 68.5836 1 bmse001137 1 25 34 1 1 1 BMET001137 C24 C 13 66.9972 1 bmse001137 1 26 35 1 1 1 BMET001137 C23 C 13 65.0936 1 bmse001137 1 27 36 1 1 1 BMET001137 H88 H 1 3.7373 1 bmse001137 1 28 37 1 1 1 BMET001137 H87 H 1 3.7373 1 bmse001137 1 29 38 1 1 1 BMET001137 H78 H 1 3.2882 1 bmse001137 1 30 39 1 1 1 BMET001137 H79 H 1 3.2882 1 bmse001137 1 31 40 1 1 1 BMET001137 H39 H 1 3.2882 1 bmse001137 1 32 41 1 1 1 BMET001137 H40 H 1 3.2882 1 bmse001137 1 33 42 1 1 1 BMET001137 H41 H 1 3.2882 1 bmse001137 1 34 43 1 1 1 BMET001137 H43 H 1 3.2882 1 bmse001137 1 35 44 1 1 1 BMET001137 H42 H 1 3.2882 1 bmse001137 1 36 45 1 1 1 BMET001137 H44 H 1 3.2882 1 bmse001137 1 37 46 1 1 1 BMET001137 H47 H 1 3.2882 1 bmse001137 1 38 47 1 1 1 BMET001137 H46 H 1 4.2934 1 bmse001137 1 39 48 1 1 1 BMET001137 H45 H 1 4.2934 1 bmse001137 1 40 49 1 1 1 BMET001137 H80 H 1 1.283 4 bmse001137 1 41 50 1 1 1 BMET001137 H81 H 1 1.327 4 bmse001137 1 42 51 1 1 1 BMET001137 H70 H 1 1.283 4 bmse001137 1 43 52 1 1 1 BMET001137 H71 H 1 1.283 4 bmse001137 1 44 53 1 1 1 BMET001137 H68 H 1 1.2563 4 bmse001137 1 45 54 1 1 1 BMET001137 H69 H 1 1.2563 4 bmse001137 1 46 55 1 1 1 BMET001137 H54 H 1 1.2563 4 bmse001137 1 47 56 1 1 1 BMET001137 H55 H 1 1.2563 4 bmse001137 1 48 57 1 1 1 BMET001137 H56 H 1 1.283 4 bmse001137 1 49 58 1 1 1 BMET001137 H57 H 1 1.283 4 bmse001137 1 50 59 1 1 1 BMET001137 H72 H 1 1.283 4 bmse001137 1 51 60 1 1 1 BMET001137 H73 H 1 1.283 4 bmse001137 1 52 61 1 1 1 BMET001137 H66 H 1 1.283 4 bmse001137 1 53 62 1 1 1 BMET001137 H67 H 1 1.283 4 bmse001137 1 54 63 1 1 1 BMET001137 H52 H 1 1.283 4 bmse001137 1 55 64 1 1 1 BMET001137 H53 H 1 1.283 4 bmse001137 1 56 65 1 1 1 BMET001137 H58 H 1 1.5674 1 bmse001137 1 57 66 1 1 1 BMET001137 H59 H 1 1.5674 1 bmse001137 1 58 67 1 1 1 BMET001137 H74 H 1 1.467 4 bmse001137 1 59 68 1 1 1 BMET001137 H75 H 1 1.467 4 bmse001137 1 60 73 1 1 1 BMET001137 H60 H 1 1.467 4 bmse001137 1 61 74 1 1 1 BMET001137 H61 H 1 1.467 4 bmse001137 1 62 75 1 1 1 BMET001137 H48 H 1 2.3053 1 bmse001137 1 63 76 1 1 1 BMET001137 H49 H 1 2.3053 1 bmse001137 1 64 77 1 1 1 BMET001137 H76 H 1 5.3358 1 bmse001137 1 65 78 1 1 1 BMET001137 H77 H 1 5.3358 1 bmse001137 1 66 79 1 1 1 BMET001137 H63 H 1 0.8766 1 bmse001137 1 67 80 1 1 1 BMET001137 H62 H 1 0.8766 1 bmse001137 1 68 81 1 1 1 BMET001137 H38 H 1 0.8766 1 bmse001137 1 69 82 1 1 1 BMET001137 H36 H 1 3.9341 1 bmse001137 1 70 83 1 1 1 BMET001137 H37 H 1 3.8167 2 bmse001137 1 71 84 1 1 1 BMET001137 H86 H 1 3.91 2 bmse001137 1 72 85 1 1 1 BMET001137 H84 H 1 4.0619 1 bmse001137 1 73 86 1 1 1 BMET001137 H85 H 1 4.0619 1 bmse001137 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 6 bmse001137 1 1 7 bmse001137 1 1 10 bmse001137 1 1 11 bmse001137 1 2 8 bmse001137 1 2 9 bmse001137 1 2 12 bmse001137 1 2 13 bmse001137 1 2 15 bmse001137 1 2 18 bmse001137 1 3 20 bmse001137 1 3 21 bmse001137 1 4 40 bmse001137 1 4 41 bmse001137 1 4 42 bmse001137 1 4 43 bmse001137 1 4 48 bmse001137 1 4 49 bmse001137 1 4 50 bmse001137 1 4 51 bmse001137 1 5 44 bmse001137 1 5 45 bmse001137 1 5 46 bmse001137 1 5 47 bmse001137 1 5 52 bmse001137 1 5 53 bmse001137 1 5 54 bmse001137 1 5 55 bmse001137 1 5 58 bmse001137 1 5 59 bmse001137 1 5 60 bmse001137 1 5 61 bmse001137 1 stop_ save_