################################### # 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 bmse001168 _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 bmse001168 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001168 1 3 '1D 13C' 1 $sample_1 bmse001168 1 4 '1D DEPT90' 1 $sample_1 bmse001168 1 5 '1D DEPT135' 1 $sample_1 bmse001168 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001168 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001168 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001168 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001168 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 bmse001168 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 10 1 1 1 BMET001168 C11 C 13 29.5676 4 bmse001168 1 2 11 1 1 1 BMET001168 C10 C 13 31.9941 4 bmse001168 1 3 12 1 1 1 BMET001168 C12 C 13 29.5676 4 bmse001168 1 4 13 1 1 1 BMET001168 C9 C 13 29.5676 4 bmse001168 1 5 14 1 1 1 BMET001168 C17 C 13 65.9412 1 bmse001168 1 6 15 1 1 1 BMET001168 C13 C 13 29.5676 4 bmse001168 1 7 16 1 1 1 BMET001168 C8 C 13 29.5676 4 bmse001168 1 8 17 1 1 1 BMET001168 C14 C 13 29.5676 4 bmse001168 1 9 18 1 1 1 BMET001168 C7 C 13 29.5676 4 bmse001168 1 10 19 1 1 1 BMET001168 C2 C 13 54.1706 1 bmse001168 1 11 20 1 1 1 BMET001168 C3 C 13 54.1706 1 bmse001168 1 12 21 1 1 1 BMET001168 C4 C 13 54.1706 1 bmse001168 1 13 22 1 1 1 BMET001168 C6 C 13 29.5676 4 bmse001168 1 14 23 1 1 1 BMET001168 C15 C 13 24.8494 1 bmse001168 1 15 24 1 1 1 BMET001168 C18 C 13 59.4115 1 bmse001168 1 16 25 1 1 1 BMET001168 C5 C 13 22.7823 1 bmse001168 1 17 26 1 1 1 BMET001168 C16 C 13 34.1511 1 bmse001168 1 18 27 1 1 1 BMET001168 C1 C 13 14.1098 1 bmse001168 1 19 28 1 1 1 BMET001168 C22 C 13 173.9365 1 bmse001168 1 20 29 1 1 1 BMET001168 C21 C 13 68.6402 1 bmse001168 1 21 30 1 1 1 BMET001168 C19 C 13 65.082 1 bmse001168 1 22 31 1 1 1 BMET001168 C20 C 13 66.9722 1 bmse001168 1 23 32 1 1 1 BMET001168 H77 H 1 1.2549 4 bmse001168 1 24 33 1 1 1 BMET001168 H56 H 1 1.2549 4 bmse001168 1 25 34 1 1 1 BMET001168 H57 H 1 1.2549 4 bmse001168 1 26 35 1 1 1 BMET001168 H54 H 1 1.2549 4 bmse001168 1 27 36 1 1 1 BMET001168 H55 H 1 1.2549 4 bmse001168 1 28 37 1 1 1 BMET001168 H58 H 1 1.2549 4 bmse001168 1 29 38 1 1 1 BMET001168 H59 H 1 1.2549 4 bmse001168 1 30 39 1 1 1 BMET001168 H52 H 1 1.2549 4 bmse001168 1 31 40 1 1 1 BMET001168 H53 H 1 3.7468 1 bmse001168 1 32 41 1 1 1 BMET001168 H68 H 1 3.7468 1 bmse001168 1 33 42 1 1 1 BMET001168 H69 H 1 1.2549 4 bmse001168 1 34 43 1 1 1 BMET001168 H60 H 1 1.2637 4 bmse001168 1 35 44 1 1 1 BMET001168 H61 H 1 1.2637 4 bmse001168 1 36 45 1 1 1 BMET001168 H50 H 1 1.2637 4 bmse001168 1 37 46 1 1 1 BMET001168 H51 H 1 1.2637 4 bmse001168 1 38 47 1 1 1 BMET001168 H62 H 1 1.2637 4 bmse001168 1 39 48 1 1 1 BMET001168 H63 H 1 1.2637 4 bmse001168 1 40 49 1 1 1 BMET001168 H48 H 1 1.2637 4 bmse001168 1 41 50 1 1 1 BMET001168 H49 H 1 3.2948 1 bmse001168 1 42 51 1 1 1 BMET001168 H36 H 1 3.2948 1 bmse001168 1 43 52 1 1 1 BMET001168 H35 H 1 3.2948 1 bmse001168 1 44 53 1 1 1 BMET001168 H37 H 1 3.2948 1 bmse001168 1 45 54 1 1 1 BMET001168 H39 H 1 3.2948 1 bmse001168 1 46 55 1 1 1 BMET001168 H38 H 1 3.2948 1 bmse001168 1 47 56 1 1 1 BMET001168 H40 H 1 3.2948 1 bmse001168 1 48 57 1 1 1 BMET001168 H41 H 1 3.2948 1 bmse001168 1 49 58 1 1 1 BMET001168 H43 H 1 3.2948 1 bmse001168 1 50 59 1 1 1 BMET001168 H42 H 1 1.2637 4 bmse001168 1 51 60 1 1 1 BMET001168 H46 H 1 1.2637 4 bmse001168 1 52 61 1 1 1 BMET001168 H47 H 1 1.5767 1 bmse001168 1 53 62 1 1 1 BMET001168 H64 H 1 1.5767 1 bmse001168 1 54 63 1 1 1 BMET001168 H65 H 1 4.3103 1 bmse001168 1 55 64 1 1 1 BMET001168 H70 H 1 4.3103 1 bmse001168 1 56 65 1 1 1 BMET001168 H71 H 1 1.2871 1 bmse001168 1 57 66 1 1 1 BMET001168 H44 H 1 1.2871 1 bmse001168 1 58 67 1 1 1 BMET001168 H45 H 1 2.305 1 bmse001168 1 59 68 1 1 1 BMET001168 H66 H 1 2.305 1 bmse001168 1 60 69 1 1 1 BMET001168 H67 H 1 0.8834 1 bmse001168 1 61 70 1 1 1 BMET001168 H33 H 1 0.8834 1 bmse001168 1 62 71 1 1 1 BMET001168 H32 H 1 0.8834 1 bmse001168 1 63 72 1 1 1 BMET001168 H34 H 1 3.942 1 bmse001168 1 64 73 1 1 1 BMET001168 H76 H 1 4.0648 1 bmse001168 1 65 74 1 1 1 BMET001168 H72 H 1 4.0648 1 bmse001168 1 66 75 1 1 1 BMET001168 H73 H 1 3.9058 1 bmse001168 1 67 76 1 1 1 BMET001168 H74 H 1 3.9058 1 bmse001168 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 bmse001168 1 1 2 bmse001168 1 1 3 bmse001168 1 1 4 bmse001168 1 1 6 bmse001168 1 1 7 bmse001168 1 1 8 bmse001168 1 1 9 bmse001168 1 1 13 bmse001168 1 2 23 bmse001168 1 2 24 bmse001168 1 2 25 bmse001168 1 2 26 bmse001168 1 2 27 bmse001168 1 2 28 bmse001168 1 2 29 bmse001168 1 2 30 bmse001168 1 2 33 bmse001168 1 2 34 bmse001168 1 2 35 bmse001168 1 2 36 bmse001168 1 2 37 bmse001168 1 2 38 bmse001168 1 2 39 bmse001168 1 2 40 bmse001168 1 2 50 bmse001168 1 2 51 bmse001168 1 stop_ save_