################################### # 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 bmse001177 _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 bmse001177 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001177 1 3 '1D 13C' 1 $sample_1 bmse001177 1 4 '1D DEPT90' 1 $sample_1 bmse001177 1 5 '1D DEPT135' 1 $sample_1 bmse001177 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001177 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001177 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001177 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001177 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 bmse001177 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 9 1 1 1 BMET001177 C23 C 13 139.6414 1 bmse001177 1 2 10 1 1 1 BMET001177 C24 C 13 139.6414 1 bmse001177 1 3 11 1 1 1 BMET001177 C31 C 13 136.8078 1 bmse001177 1 4 12 1 1 1 BMET001177 C19 C 13 136.8078 1 bmse001177 1 5 13 1 1 1 BMET001177 C32 C 13 136.8078 1 bmse001177 1 6 14 1 1 1 BMET001177 C20 C 13 136.8078 1 bmse001177 1 7 15 1 1 1 BMET001177 C26 C 13 136.8078 1 bmse001177 1 8 16 1 1 1 BMET001177 C28 C 13 136.8078 1 bmse001177 1 9 17 1 1 1 BMET001177 C25 C 13 136.8078 1 bmse001177 1 10 18 1 1 1 BMET001177 C27 C 13 136.8078 1 bmse001177 1 11 19 1 1 1 BMET001177 C30 C 13 136.8078 1 bmse001177 1 12 20 1 1 1 BMET001177 C29 C 13 136.8078 1 bmse001177 1 13 21 1 1 1 BMET001177 C9 C 13 21.1842 1 bmse001177 1 14 22 1 1 1 BMET001177 C10 C 13 21.1842 1 bmse001177 1 15 23 1 1 1 BMET001177 C16 C 13 96.7127 4 bmse001177 1 16 24 1 1 1 BMET001177 C17 C 13 136.8078 1 bmse001177 1 17 25 1 1 1 BMET001177 C18 C 13 136.8078 1 bmse001177 1 18 26 1 1 1 BMET001177 C21 C 13 135.907 1 bmse001177 1 19 27 1 1 1 BMET001177 C22 C 13 135.907 1 bmse001177 1 20 28 1 1 1 BMET001177 C13 C 13 96.7715 4 bmse001177 1 21 29 1 1 1 BMET001177 C15 C 13 97.0498 4 bmse001177 1 22 30 1 1 1 BMET001177 C14 C 13 97.2776 4 bmse001177 1 23 31 1 1 1 BMET001177 C5 C 13 11.1568 4 bmse001177 1 24 32 1 1 1 BMET001177 C11 C 13 36.7867 1 bmse001177 1 25 33 1 1 1 BMET001177 C12 C 13 36.7867 1 bmse001177 1 26 34 1 1 1 BMET001177 C6 C 13 11.176 4 bmse001177 1 27 35 1 1 1 BMET001177 C3 C 13 12.4394 4 bmse001177 1 28 36 1 1 1 BMET001177 C4 C 13 11.1568 4 bmse001177 1 29 37 1 1 1 BMET001177 C7 C 13 129.9229 1 bmse001177 1 30 38 1 1 1 BMET001177 C8 C 13 129.9229 1 bmse001177 1 31 39 1 1 1 BMET001177 C33 C 13 174.0088 1 bmse001177 1 32 40 1 1 1 BMET001177 C34 C 13 174.0088 1 bmse001177 1 33 41 1 1 1 BMET001177 C1 C 13 120.8344 1 bmse001177 1 34 42 1 1 1 BMET001177 C2 C 13 120.8344 1 bmse001177 1 35 43 1 1 1 BMET001177 H75 H 1 4.2846 1 bmse001177 1 36 44 1 1 1 BMET001177 H76 H 1 4.2846 1 bmse001177 1 37 45 1 1 1 BMET001177 H73 H 1 4.2846 1 bmse001177 1 38 46 1 1 1 BMET001177 H74 H 1 4.2846 1 bmse001177 1 39 47 1 1 1 BMET001177 H61 H 1 9.9931 4 bmse001177 1 40 48 1 1 1 BMET001177 H62 H 1 10.045 4 bmse001177 1 41 49 1 1 1 BMET001177 H63 H 1 10.1014 4 bmse001177 1 42 52 1 1 1 BMET001177 H69 H 1 9.9931 4 bmse001177 1 43 53 1 1 1 BMET001177 H71 H 1 3.5532 4 bmse001177 1 44 54 1 1 1 BMET001177 H70 H 1 3.5532 4 bmse001177 1 45 55 1 1 1 BMET001177 H55 H 1 3.5532 4 bmse001177 1 46 56 1 1 1 BMET001177 H53 H 1 3.1449 1 bmse001177 1 47 57 1 1 1 BMET001177 H54 H 1 3.1449 1 bmse001177 1 48 58 1 1 1 BMET001177 H65 H 1 3.1449 1 bmse001177 1 49 59 1 1 1 BMET001177 H66 H 1 3.1449 1 bmse001177 1 50 60 1 1 1 BMET001177 H67 H 1 3.5532 4 bmse001177 1 51 61 1 1 1 BMET001177 H68 H 1 3.5532 4 bmse001177 1 52 62 1 1 1 BMET001177 H56 H 1 3.5532 4 bmse001177 1 53 63 1 1 1 BMET001177 H57 H 1 3.6154 4 bmse001177 1 54 64 1 1 1 BMET001177 H58 H 1 3.6154 4 bmse001177 1 55 65 1 1 1 BMET001177 H47 H 1 3.6154 4 bmse001177 1 56 66 1 1 1 BMET001177 H48 H 1 3.6154 4 bmse001177 1 57 67 1 1 1 BMET001177 H49 H 1 3.6154 4 bmse001177 1 58 68 1 1 1 BMET001177 H52 H 1 3.6154 4 bmse001177 1 59 69 1 1 1 BMET001177 H50 H 1 8.3752 1 bmse001177 1 60 70 1 1 1 BMET001177 H51 H 1 8.3752 1 bmse001177 1 61 71 1 1 1 BMET001177 H59 H 1 6.1751 4 bmse001177 1 62 72 1 1 1 BMET001177 H60 H 1 6.3792 4 bmse001177 1 63 73 1 1 1 BMET001177 H43 H 1 6.1751 4 bmse001177 1 64 74 1 1 1 BMET001177 H44 H 1 6.1751 4 bmse001177 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 15 bmse001177 1 1 20 bmse001177 1 1 21 bmse001177 1 1 22 bmse001177 1 2 23 bmse001177 1 2 26 bmse001177 1 2 27 bmse001177 1 2 28 bmse001177 1 3 39 bmse001177 1 3 40 bmse001177 1 3 41 bmse001177 1 3 42 bmse001177 1 4 43 bmse001177 1 4 44 bmse001177 1 4 45 bmse001177 1 4 50 bmse001177 1 4 51 bmse001177 1 4 52 bmse001177 1 4 53 bmse001177 1 4 54 bmse001177 1 4 55 bmse001177 1 4 56 bmse001177 1 4 57 bmse001177 1 4 58 bmse001177 1 5 61 bmse001177 1 5 62 bmse001177 1 5 63 bmse001177 1 5 64 bmse001177 1 stop_ save_