################################### # 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 bmse001143 _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 bmse001143 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001143 1 3 '1D 13C' 1 $sample_1 bmse001143 1 4 '1D DEPT90' 1 $sample_1 bmse001143 1 5 '1D DEPT135' 1 $sample_1 bmse001143 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001143 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001143 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001143 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001143 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 bmse001143 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 20 1 1 1 BMET001143 C15 C 13 69.6981 4 bmse001143 1 2 21 1 1 1 BMET001143 C18 C 13 73.8096 4 bmse001143 1 3 22 1 1 1 BMET001143 C21 C 13 75.5556 4 bmse001143 1 4 23 1 1 1 BMET001143 C23 C 13 76.1188 4 bmse001143 1 5 24 1 1 1 BMET001143 C22 C 13 68.0085 4 bmse001143 1 6 25 1 1 1 BMET001143 C26 C 13 70.0924 4 bmse001143 1 7 26 1 1 1 BMET001143 C20 C 13 70.3458 4 bmse001143 1 8 27 1 1 1 BMET001143 C17 C 13 71.6131 4 bmse001143 1 9 28 1 1 1 BMET001143 C27 C 13 100.9332 4 bmse001143 1 10 29 1 1 1 BMET001143 C7 C 13 66.8591 1 bmse001143 1 11 30 1 1 1 BMET001143 C8 C 13 100.4944 4 bmse001143 1 12 31 1 1 1 BMET001143 C1 C 13 17.581 1 bmse001143 1 13 32 1 1 1 BMET001143 C25 C 13 133.1496 1 bmse001143 1 14 33 1 1 1 BMET001143 C24 C 13 156.4884 1 bmse001143 1 15 34 1 1 1 BMET001143 C19 C 13 177.2354 1 bmse001143 1 16 35 1 1 1 BMET001143 C16 C 13 103.8324 1 bmse001143 1 17 36 1 1 1 BMET001143 C9 C 13 121.0315 1 bmse001143 1 18 37 1 1 1 BMET001143 C14 C 13 156.2838 1 bmse001143 1 19 38 1 1 1 BMET001143 C13 C 13 161.088 4 bmse001143 1 20 39 1 1 1 BMET001143 C6 C 13 93.3697 4 bmse001143 1 21 40 1 1 1 BMET001143 C4 C 13 116.0067 4 bmse001143 1 22 41 1 1 1 BMET001143 C2 C 13 121.2318 4 bmse001143 1 23 42 1 1 1 BMET001143 C5 C 13 98.4035 4 bmse001143 1 24 43 1 1 1 BMET001143 C10 C 13 163.9265 4 bmse001143 1 25 44 1 1 1 BMET001143 C12 C 13 144.6157 4 bmse001143 1 26 45 1 1 1 BMET001143 C3 C 13 115.0645 1 bmse001143 1 27 46 1 1 1 BMET001143 C11 C 13 148.2804 4 bmse001143 1 28 47 1 1 1 BMET001143 H69 H 1 3.0634 4 bmse001143 1 29 48 1 1 1 BMET001143 H71 H 1 3.2268 4 bmse001143 1 30 49 1 1 1 BMET001143 H73 H 1 3.2312 4 bmse001143 1 31 50 1 1 1 BMET001143 H72 H 1 3.2621 4 bmse001143 1 32 51 1 1 1 BMET001143 H70 H 1 3.0855 4 bmse001143 1 33 52 1 1 1 BMET001143 H68 H 1 3.2775 4 bmse001143 1 34 53 1 1 1 BMET001143 H67 H 1 3.2886 4 bmse001143 1 35 54 1 1 1 BMET001143 H64 H 1 3.3967 4 bmse001143 1 36 55 1 1 1 BMET001143 H66 H 1 5.3568 4 bmse001143 1 37 56 1 1 1 BMET001143 H65 H 1 3.293 4 bmse001143 1 38 57 1 1 1 BMET001143 H75 H 1 3.7145 4 bmse001143 1 39 58 1 1 1 BMET001143 H76 H 1 4.3875 4 bmse001143 1 40 59 1 1 1 BMET001143 H78 H 1 0.9974 1 bmse001143 1 41 60 1 1 1 BMET001143 H79 H 1 0.9974 1 bmse001143 1 42 61 1 1 1 BMET001143 H81 H 1 0.9974 1 bmse001143 1 43 68 1 1 1 BMET001143 H62 H 1 6.2016 4 bmse001143 1 44 69 1 1 1 BMET001143 H58 H 1 7.5379 4 bmse001143 1 45 70 1 1 1 BMET001143 H56 H 1 7.5492 4 bmse001143 1 46 71 1 1 1 BMET001143 H63 H 1 6.3924 4 bmse001143 1 47 72 1 1 1 BMET001143 H52 H 1 6.8483 1 bmse001143 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 bmse001143 1 1 2 bmse001143 1 1 3 bmse001143 1 1 4 bmse001143 1 1 9 bmse001143 1 2 5 bmse001143 1 2 6 bmse001143 1 2 7 bmse001143 1 2 8 bmse001143 1 2 11 bmse001143 1 3 19 bmse001143 1 3 24 bmse001143 1 4 20 bmse001143 1 4 23 bmse001143 1 5 21 bmse001143 1 5 22 bmse001143 1 6 25 bmse001143 1 6 27 bmse001143 1 7 28 bmse001143 1 7 29 bmse001143 1 7 30 bmse001143 1 7 31 bmse001143 1 7 36 bmse001143 1 8 32 bmse001143 1 8 33 bmse001143 1 8 34 bmse001143 1 8 35 bmse001143 1 8 39 bmse001143 1 9 37 bmse001143 1 9 38 bmse001143 1 9 43 bmse001143 1 9 46 bmse001143 1 10 44 bmse001143 1 10 45 bmse001143 1 stop_ save_