################################### # 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 bmse001184 _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 bmse001184 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001184 1 3 '1D 13C' 1 $sample_1 bmse001184 1 4 '1D DEPT90' 1 $sample_1 bmse001184 1 5 '1D DEPT135' 1 $sample_1 bmse001184 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001184 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001184 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001184 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001184 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 bmse001184 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 15 1 1 1 BMET001184 C28 C 13 68.0613 4 bmse001184 1 2 16 1 1 1 BMET001184 C24 C 13 70.7542 4 bmse001184 1 3 17 1 1 1 BMET001184 C31 C 13 3.9105 4 bmse001184 1 4 18 1 1 1 BMET001184 C25 C 13 67.0053 4 bmse001184 1 5 19 1 1 1 BMET001184 C21 C 13 73.1831 4 bmse001184 1 6 20 1 1 1 BMET001184 C27 C 13 67.5333 4 bmse001184 1 7 21 1 1 1 BMET001184 C32 C 13 82.4762 4 bmse001184 1 8 22 1 1 1 BMET001184 C22 C 13 79.9945 4 bmse001184 1 9 23 1 1 1 BMET001184 C11 C 13 98.6366 4 bmse001184 1 10 24 1 1 1 BMET001184 C12 C 13 101.624 4 bmse001184 1 11 25 1 1 1 BMET001184 C2 C 13 16.4423 4 bmse001184 1 12 26 1 1 1 BMET001184 C3 C 13 16.4571 4 bmse001184 1 13 27 1 1 1 BMET001184 C14 C 13 152.9938 1 bmse001184 1 14 28 1 1 1 BMET001184 C17 C 13 118.9087 1 bmse001184 1 15 29 1 1 1 BMET001184 C4 C 13 56.9831 1 bmse001184 1 16 30 1 1 1 BMET001184 C26 C 13 138.5234 1 bmse001184 1 17 31 1 1 1 BMET001184 C13 C 13 126.8304 1 bmse001184 1 18 32 1 1 1 BMET001184 C19 C 13 108.9916 1 bmse001184 1 19 33 1 1 1 BMET001184 C7 C 13 115.1499 1 bmse001184 1 20 34 1 1 1 BMET001184 C20 C 13 96.6233 1 bmse001184 1 21 35 1 1 1 BMET001184 C18 C 13 119.8192 1 bmse001184 1 22 36 1 1 1 BMET001184 C23 C 13 157.2593 1 bmse001184 1 23 37 1 1 1 BMET001184 C6 C 13 118.235 1 bmse001184 1 24 38 1 1 1 BMET001184 C16 C 13 117.7618 1 bmse001184 1 25 39 1 1 1 BMET001184 C5 C 13 127.8082 1 bmse001184 1 26 40 1 1 1 BMET001184 C15 C 13 146.4829 1 bmse001184 1 27 41 1 1 1 BMET001184 C30 C 13 164.7392 1 bmse001184 1 28 42 1 1 1 BMET001184 C29 C 13 159.1013 1 bmse001184 1 29 43 1 1 1 BMET001184 C10 C 13 140.2069 1 bmse001184 1 30 44 1 1 1 BMET001184 C9 C 13 120.7758 1 bmse001184 1 31 45 1 1 1 BMET001184 C8 C 13 132.935 1 bmse001184 1 32 46 1 1 1 BMET001184 C1 C 13 22.299 1 bmse001184 1 33 47 1 1 1 BMET001184 H77 H 1 3.7869 4 bmse001184 1 34 48 1 1 1 BMET001184 H78 H 1 3.9105 4 bmse001184 1 35 49 1 1 1 BMET001184 H74 H 1 3.3096 4 bmse001184 1 36 50 1 1 1 BMET001184 H75 H 1 3.8658 4 bmse001184 1 37 51 1 1 1 BMET001184 H76 H 1 3.9208 4 bmse001184 1 38 52 1 1 1 BMET001184 H71 H 1 3.9105 4 bmse001184 1 39 53 1 1 1 BMET001184 H68 H 1 4.2675 4 bmse001184 1 40 54 1 1 1 BMET001184 H72 H 1 4.1954 4 bmse001184 1 41 55 1 1 1 BMET001184 H69 H 1 5.335 4 bmse001184 1 42 56 1 1 1 BMET001184 H66 H 1 5.7136 4 bmse001184 1 43 57 1 1 1 BMET001184 H70 H 1 1.4146 4 bmse001184 1 44 58 1 1 1 BMET001184 H73 H 1 1.4146 4 bmse001184 1 45 59 1 1 1 BMET001184 H67 H 1 1.4146 4 bmse001184 1 46 60 1 1 1 BMET001184 H64 H 1 1.4615 4 bmse001184 1 47 61 1 1 1 BMET001184 H65 H 1 1.4615 4 bmse001184 1 48 62 1 1 1 BMET001184 H52 H 1 1.4615 4 bmse001184 1 49 67 1 1 1 BMET001184 H55 H 1 3.368 1 bmse001184 1 50 68 1 1 1 BMET001184 H57 H 1 3.368 1 bmse001184 1 51 69 1 1 1 BMET001184 H56 H 1 3.368 1 bmse001184 1 52 70 1 1 1 BMET001184 H58 H 1 7.4086 1 bmse001184 1 53 71 1 1 1 BMET001184 H61 H 1 8.2039 1 bmse001184 1 54 72 1 1 1 BMET001184 H60 H 1 7.6116 1 bmse001184 1 55 73 1 1 1 BMET001184 H59 H 1 7.5129 1 bmse001184 1 56 74 1 1 1 BMET001184 H63 H 1 7.4537 1 bmse001184 1 57 76 1 1 1 BMET001184 H48 H 1 2.8207 1 bmse001184 1 58 77 1 1 1 BMET001184 H49 H 1 2.8207 1 bmse001184 1 59 78 1 1 1 BMET001184 H47 H 1 2.8207 1 bmse001184 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 bmse001184 1 1 2 bmse001184 1 1 5 bmse001184 1 1 7 bmse001184 1 1 9 bmse001184 1 2 3 bmse001184 1 2 4 bmse001184 1 2 6 bmse001184 1 2 8 bmse001184 1 2 10 bmse001184 1 3 11 bmse001184 1 3 12 bmse001184 1 4 33 bmse001184 1 4 34 bmse001184 1 4 37 bmse001184 1 4 39 bmse001184 1 4 41 bmse001184 1 5 35 bmse001184 1 5 36 bmse001184 1 5 38 bmse001184 1 5 40 bmse001184 1 5 42 bmse001184 1 6 43 bmse001184 1 6 44 bmse001184 1 6 45 bmse001184 1 6 46 bmse001184 1 6 47 bmse001184 1 6 48 bmse001184 1 stop_ save_