################################### # 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 bmse001106 _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 bmse001106 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001106 1 3 '1D 13C' 1 $sample_1 bmse001106 1 4 '1D DEPT90' 1 $sample_1 bmse001106 1 5 '1D DEPT135' 1 $sample_1 bmse001106 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001106 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001106 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001106 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001106 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 bmse001106 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 6 1 1 1 BMET001106 C33 C 13 150.1565 1 bmse001106 1 2 7 1 1 1 BMET001106 C35 C 13 150.1565 1 bmse001106 1 3 8 1 1 1 BMET001106 C38 C 13 150.1565 1 bmse001106 1 4 9 1 1 1 BMET001106 C40 C 13 150.1565 1 bmse001106 1 5 10 1 1 1 BMET001106 C42 C 13 121.1012 1 bmse001106 1 6 11 1 1 1 BMET001106 C41 C 13 121.1012 1 bmse001106 1 7 12 1 1 1 BMET001106 C44 C 13 121.1012 1 bmse001106 1 8 13 1 1 1 BMET001106 C43 C 13 121.1012 1 bmse001106 1 9 14 1 1 1 BMET001106 C23 C 13 131.9587 1 bmse001106 1 10 15 1 1 1 BMET001106 C21 C 13 131.9587 1 bmse001106 1 11 16 1 1 1 BMET001106 C28 C 13 131.9587 1 bmse001106 1 12 17 1 1 1 BMET001106 C26 C 13 131.9587 1 bmse001106 1 13 18 1 1 1 BMET001106 C37 C 13 150.1565 1 bmse001106 1 14 19 1 1 1 BMET001106 C34 C 13 150.1565 1 bmse001106 1 15 20 1 1 1 BMET001106 C39 C 13 150.1565 1 bmse001106 1 16 21 1 1 1 BMET001106 C36 C 13 150.1565 1 bmse001106 1 17 22 1 1 1 BMET001106 C29 C 13 142.7498 1 bmse001106 1 18 23 1 1 1 BMET001106 C30 C 13 142.7498 1 bmse001106 1 19 24 1 1 1 BMET001106 C31 C 13 142.7498 1 bmse001106 1 20 25 1 1 1 BMET001106 C32 C 13 142.7498 1 bmse001106 1 21 26 1 1 1 BMET001106 C22 C 13 131.9587 1 bmse001106 1 22 27 1 1 1 BMET001106 C25 C 13 131.9587 1 bmse001106 1 23 28 1 1 1 BMET001106 C24 C 13 131.9587 1 bmse001106 1 24 29 1 1 1 BMET001106 C27 C 13 131.9587 1 bmse001106 1 25 30 1 1 1 BMET001106 C13 C 13 134.3822 1 bmse001106 1 26 31 1 1 1 BMET001106 C15 C 13 134.3822 1 bmse001106 1 27 32 1 1 1 BMET001106 C14 C 13 134.3822 1 bmse001106 1 28 33 1 1 1 BMET001106 C16 C 13 134.3822 1 bmse001106 1 29 34 1 1 1 BMET001106 C17 C 13 134.3822 1 bmse001106 1 30 35 1 1 1 BMET001106 C19 C 13 134.3822 1 bmse001106 1 31 36 1 1 1 BMET001106 C18 C 13 134.3822 1 bmse001106 1 32 37 1 1 1 BMET001106 C20 C 13 134.3822 1 bmse001106 1 33 38 1 1 1 BMET001106 C5 C 13 126.5123 1 bmse001106 1 34 39 1 1 1 BMET001106 C7 C 13 126.5123 1 bmse001106 1 35 40 1 1 1 BMET001106 C6 C 13 126.5123 1 bmse001106 1 36 41 1 1 1 BMET001106 C8 C 13 126.5123 1 bmse001106 1 37 42 1 1 1 BMET001106 C9 C 13 126.5123 1 bmse001106 1 38 43 1 1 1 BMET001106 C11 C 13 126.5123 1 bmse001106 1 39 44 1 1 1 BMET001106 C10 C 13 126.5123 1 bmse001106 1 40 45 1 1 1 BMET001106 C12 C 13 126.5123 1 bmse001106 1 41 46 1 1 1 BMET001106 C1 C 13 127.4563 1 bmse001106 1 42 47 1 1 1 BMET001106 C2 C 13 127.4563 1 bmse001106 1 43 48 1 1 1 BMET001106 C3 C 13 127.4563 1 bmse001106 1 44 49 1 1 1 BMET001106 C4 C 13 127.4563 1 bmse001106 1 45 50 1 1 1 BMET001106 H71 H 1 8.9511 1 bmse001106 1 46 51 1 1 1 BMET001106 H69 H 1 8.9511 1 bmse001106 1 47 52 1 1 1 BMET001106 H76 H 1 8.9511 1 bmse001106 1 48 53 1 1 1 BMET001106 H74 H 1 8.9511 1 bmse001106 1 49 54 1 1 1 BMET001106 H70 H 1 8.9511 1 bmse001106 1 50 55 1 1 1 BMET001106 H73 H 1 8.9511 1 bmse001106 1 51 56 1 1 1 BMET001106 H72 H 1 8.9511 1 bmse001106 1 52 57 1 1 1 BMET001106 H75 H 1 8.9511 1 bmse001106 1 53 58 1 1 1 BMET001106 H61 H 1 8.2237 1 bmse001106 1 54 59 1 1 1 BMET001106 H63 H 1 8.2237 1 bmse001106 1 55 60 1 1 1 BMET001106 H62 H 1 8.2237 1 bmse001106 1 56 61 1 1 1 BMET001106 H64 H 1 8.2237 1 bmse001106 1 57 62 1 1 1 BMET001106 H65 H 1 8.2237 1 bmse001106 1 58 63 1 1 1 BMET001106 H67 H 1 8.2237 1 bmse001106 1 59 64 1 1 1 BMET001106 H66 H 1 8.2237 1 bmse001106 1 60 65 1 1 1 BMET001106 H68 H 1 8.2237 1 bmse001106 1 61 66 1 1 1 BMET001106 H53 H 1 7.7502 1 bmse001106 1 62 67 1 1 1 BMET001106 H55 H 1 7.7502 1 bmse001106 1 63 68 1 1 1 BMET001106 H54 H 1 7.7502 1 bmse001106 1 64 69 1 1 1 BMET001106 H56 H 1 7.7502 1 bmse001106 1 65 70 1 1 1 BMET001106 H57 H 1 7.7502 1 bmse001106 1 66 71 1 1 1 BMET001106 H59 H 1 7.7502 1 bmse001106 1 67 72 1 1 1 BMET001106 H58 H 1 7.7502 1 bmse001106 1 68 73 1 1 1 BMET001106 H60 H 1 7.7502 1 bmse001106 1 69 74 1 1 1 BMET001106 H49 H 1 7.7687 1 bmse001106 1 70 75 1 1 1 BMET001106 H50 H 1 7.7687 1 bmse001106 1 71 76 1 1 1 BMET001106 H51 H 1 7.7687 1 bmse001106 1 72 77 1 1 1 BMET001106 H52 H 1 7.7687 1 bmse001106 1 stop_ save_