################################### # 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 bmse001113 _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 bmse001113 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001113 1 3 '1D 13C' 1 $sample_1 bmse001113 1 4 '1D DEPT90' 1 $sample_1 bmse001113 1 5 '1D DEPT135' 1 $sample_1 bmse001113 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001113 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001113 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001113 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001113 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 bmse001113 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 3 1 1 1 BMET001113 C29 C 13 38.7837 4 bmse001113 1 2 4 1 1 1 BMET001113 C23 C 13 47.4885 1 bmse001113 1 3 5 1 1 1 BMET001113 C27 C 13 36.8609 1 bmse001113 1 4 6 1 1 1 BMET001113 C28 C 13 39.9873 4 bmse001113 1 5 7 1 1 1 BMET001113 C22 C 13 55.0916 1 bmse001113 1 6 8 1 1 1 BMET001113 C14 C 13 18.3198 4 bmse001113 1 7 9 1 1 1 BMET001113 C21 C 13 138.6967 1 bmse001113 1 8 10 1 1 1 BMET001113 C25 C 13 53.9592 1 bmse001113 1 9 11 1 1 1 BMET001113 C11 C 13 18.3198 4 bmse001113 1 10 12 1 1 1 BMET001113 C30 C 13 37.9953 1 bmse001113 1 11 13 1 1 1 BMET001113 C26 C 13 23.2792 4 bmse001113 1 12 14 1 1 1 BMET001113 C16 C 13 23.3771 4 bmse001113 1 13 15 1 1 1 BMET001113 C9 C 13 25.9853 4 bmse001113 1 14 16 1 1 1 BMET001113 C13 C 13 27.2305 4 bmse001113 1 15 17 1 1 1 BMET001113 C17 C 13 30.6177 4 bmse001113 1 16 18 1 1 1 BMET001113 C7 C 13 16.7652 1 bmse001113 1 17 19 1 1 1 BMET001113 C8 C 13 124.98 1 bmse001113 1 18 20 1 1 1 BMET001113 C20 C 13 39.3443 4 bmse001113 1 19 21 1 1 1 BMET001113 C24 C 13 79.0334 1 bmse001113 1 20 22 1 1 1 BMET001113 C5 C 13 21.2819 1 bmse001113 1 21 23 1 1 1 BMET001113 C6 C 13 23.2231 1 bmse001113 1 22 24 1 1 1 BMET001113 C12 C 13 32.7995 4 bmse001113 1 23 25 1 1 1 BMET001113 C15 C 13 35.1856 4 bmse001113 1 24 26 1 1 1 BMET001113 C19 C 13 39.4195 4 bmse001113 1 25 27 1 1 1 BMET001113 C10 C 13 38.77 4 bmse001113 1 26 28 1 1 1 BMET001113 C18 C 13 69.8126 1 bmse001113 1 27 29 1 1 1 BMET001113 C3 C 13 15.4582 4 bmse001113 1 28 30 1 1 1 BMET001113 C4 C 13 28.1248 4 bmse001113 1 29 31 1 1 1 BMET001113 C2 C 13 15.6199 4 bmse001113 1 30 32 1 1 1 BMET001113 C1 C 13 17.3994 4 bmse001113 1 31 33 1 1 1 BMET001113 H82 H 1 1.5381 1 bmse001113 1 32 34 1 1 1 BMET001113 H81 H 1 0.7436 1 bmse001113 1 33 35 1 1 1 BMET001113 H78 H 1 1.0171 4 bmse001113 1 34 36 1 1 1 BMET001113 H77 H 1 1.0171 4 bmse001113 1 35 37 1 1 1 BMET001113 H65 H 1 1.3818 1 bmse001113 1 36 38 1 1 1 BMET001113 H66 H 1 1.2516 4 bmse001113 1 37 39 1 1 1 BMET001113 H80 H 1 1.2516 4 bmse001113 1 38 40 1 1 1 BMET001113 H59 H 1 1.3558 4 bmse001113 1 39 41 1 1 1 BMET001113 H60 H 1 1.3558 4 bmse001113 1 40 42 1 1 1 BMET001113 H69 H 1 1.3948 4 bmse001113 1 41 43 1 1 1 BMET001113 H70 H 1 1.3948 4 bmse001113 1 42 44 1 1 1 BMET001113 H55 H 1 1.4079 4 bmse001113 1 43 45 1 1 1 BMET001113 H56 H 1 1.4079 4 bmse001113 1 44 46 1 1 1 BMET001113 H63 H 1 1.486 4 bmse001113 1 45 47 1 1 1 BMET001113 H64 H 1 1.486 4 bmse001113 1 46 48 1 1 1 BMET001113 H71 H 1 1.0041 1 bmse001113 1 47 49 1 1 1 BMET001113 H72 H 1 1.0041 1 bmse001113 1 48 50 1 1 1 BMET001113 H52 H 1 1.0041 1 bmse001113 1 49 51 1 1 1 BMET001113 H53 H 1 5.146 1 bmse001113 1 50 52 1 1 1 BMET001113 H51 H 1 0.8999 4 bmse001113 1 51 53 1 1 1 BMET001113 H54 H 1 3.2314 1 bmse001113 1 52 54 1 1 1 BMET001113 H76 H 1 0.965 1 bmse001113 1 53 55 1 1 1 BMET001113 H79 H 1 0.965 1 bmse001113 1 54 56 1 1 1 BMET001113 H47 H 1 0.965 1 bmse001113 1 55 57 1 1 1 BMET001113 H46 H 1 1.1083 1 bmse001113 1 56 58 1 1 1 BMET001113 H45 H 1 1.1083 1 bmse001113 1 57 59 1 1 1 BMET001113 H49 H 1 1.1083 1 bmse001113 1 58 60 1 1 1 BMET001113 H48 H 1 1.5511 4 bmse001113 1 59 61 1 1 1 BMET001113 H50 H 1 1.5511 4 bmse001113 1 60 62 1 1 1 BMET001113 H61 H 1 1.5642 4 bmse001113 1 61 63 1 1 1 BMET001113 H62 H 1 1.5642 4 bmse001113 1 62 64 1 1 1 BMET001113 H67 H 1 1.3948 4 bmse001113 1 63 65 1 1 1 BMET001113 H68 H 1 1.6553 4 bmse001113 1 64 66 1 1 1 BMET001113 H75 H 1 1.6553 4 bmse001113 1 65 67 1 1 1 BMET001113 H57 H 1 3.1923 4 bmse001113 1 66 68 1 1 1 BMET001113 H58 H 1 3.544 4 bmse001113 1 67 69 1 1 1 BMET001113 H73 H 1 0.8087 4 bmse001113 1 68 70 1 1 1 BMET001113 H74 H 1 0.8087 4 bmse001113 1 69 71 1 1 1 BMET001113 H39 H 1 0.8087 4 bmse001113 1 70 72 1 1 1 BMET001113 H41 H 1 1.0041 4 bmse001113 1 71 73 1 1 1 BMET001113 H40 H 1 1.0041 4 bmse001113 1 72 74 1 1 1 BMET001113 H44 H 1 1.0041 4 bmse001113 1 73 75 1 1 1 BMET001113 H43 H 1 0.8217 1 bmse001113 1 74 76 1 1 1 BMET001113 H42 H 1 0.8217 1 bmse001113 1 75 77 1 1 1 BMET001113 H36 H 1 0.8217 1 bmse001113 1 76 78 1 1 1 BMET001113 H38 H 1 0.952 1 bmse001113 1 77 79 1 1 1 BMET001113 H37 H 1 0.952 1 bmse001113 1 78 80 1 1 1 BMET001113 H33 H 1 0.952 1 bmse001113 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 bmse001113 1 1 4 bmse001113 1 2 6 bmse001113 1 2 9 bmse001113 1 2 11 bmse001113 1 2 12 bmse001113 1 2 13 bmse001113 1 2 14 bmse001113 1 2 15 bmse001113 1 2 22 bmse001113 1 2 23 bmse001113 1 2 25 bmse001113 1 3 18 bmse001113 1 3 24 bmse001113 1 4 27 bmse001113 1 4 28 bmse001113 1 5 29 bmse001113 1 5 30 bmse001113 1 6 33 bmse001113 1 6 34 bmse001113 1 6 36 bmse001113 1 6 37 bmse001113 1 6 38 bmse001113 1 6 39 bmse001113 1 6 40 bmse001113 1 6 41 bmse001113 1 6 42 bmse001113 1 6 43 bmse001113 1 6 44 bmse001113 1 6 45 bmse001113 1 6 58 bmse001113 1 6 59 bmse001113 1 6 60 bmse001113 1 6 61 bmse001113 1 6 63 bmse001113 1 6 64 bmse001113 1 7 50 bmse001113 1 7 62 bmse001113 1 8 65 bmse001113 1 8 66 bmse001113 1 9 67 bmse001113 1 9 68 bmse001113 1 9 69 bmse001113 1 9 70 bmse001113 1 9 71 bmse001113 1 9 72 bmse001113 1 stop_ save_