################################### # 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 bmse001110 _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 bmse001110 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001110 1 3 '1D 13C' 1 $sample_1 bmse001110 1 4 '1D DEPT90' 1 $sample_1 bmse001110 1 5 '1D DEPT135' 1 $sample_1 bmse001110 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001110 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001110 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001110 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001110 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 bmse001110 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 8 1 1 1 BMET001110 C19 C 13 55.6263 4 bmse001110 1 2 9 1 1 1 BMET001110 C26 C 13 41.9146 1 bmse001110 1 3 10 1 1 1 BMET001110 C24 C 13 32.23 4 bmse001110 1 4 11 1 1 1 BMET001110 C20 C 13 35.3123 4 bmse001110 1 5 12 1 1 1 BMET001110 C25 C 13 41.9146 1 bmse001110 1 6 13 1 1 1 BMET001110 C18 C 13 38.9977 4 bmse001110 1 7 14 1 1 1 BMET001110 C16 C 13 41.4111 4 bmse001110 1 8 15 1 1 1 BMET001110 C11 C 13 20.1689 4 bmse001110 1 9 16 1 1 1 BMET001110 C9 C 13 23.1172 4 bmse001110 1 10 17 1 1 1 BMET001110 C21 C 13 66.1653 1 bmse001110 1 11 18 1 1 1 BMET001110 C6 C 13 27.8746 4 bmse001110 1 12 19 1 1 1 BMET001110 C5 C 13 30.7559 4 bmse001110 1 13 20 1 1 1 BMET001110 C13 C 13 34.7763 4 bmse001110 1 14 21 1 1 1 BMET001110 C10 C 13 35.4463 4 bmse001110 1 15 22 1 1 1 BMET001110 C3 C 13 11.6591 1 bmse001110 1 16 23 1 1 1 BMET001110 C15 C 13 39.4667 4 bmse001110 1 17 24 1 1 1 BMET001110 C12 C 13 50.0525 4 bmse001110 1 18 25 1 1 1 BMET001110 C2 C 13 22.7151 1 bmse001110 1 19 26 1 1 1 BMET001110 C8 C 13 39.6677 4 bmse001110 1 20 27 1 1 1 BMET001110 C17 C 13 70.3116 1 bmse001110 1 21 28 1 1 1 BMET001110 C4 C 13 31.694 1 bmse001110 1 22 29 1 1 1 BMET001110 C1 C 13 18.2927 1 bmse001110 1 23 30 1 1 1 BMET001110 C7 C 13 32.4311 1 bmse001110 1 24 31 1 1 1 BMET001110 C22 C 13 171.6523 4 bmse001110 1 25 32 1 1 1 BMET001110 C14 C 13 43.9923 1 bmse001110 1 26 33 1 1 1 BMET001110 C23 C 13 171.9951 4 bmse001110 1 27 34 1 1 1 BMET001110 H74 H 1 0.866 4 bmse001110 1 28 35 1 1 1 BMET001110 H73 H 1 1.0653 4 bmse001110 1 29 36 1 1 1 BMET001110 H72 H 1 1.2375 4 bmse001110 1 30 37 1 1 1 BMET001110 H68 H 1 1.3427 4 bmse001110 1 31 38 1 1 1 BMET001110 H71 H 1 1.3935 4 bmse001110 1 32 39 1 1 1 BMET001110 H69 H 1 0.973 4 bmse001110 1 33 40 1 1 1 BMET001110 H67 H 1 1.1043 4 bmse001110 1 34 41 1 1 1 BMET001110 H65 H 1 1.1627 4 bmse001110 1 35 42 1 1 1 BMET001110 H56 H 1 1.1676 4 bmse001110 1 36 43 1 1 1 BMET001110 H57 H 1 3.6112 1 bmse001110 1 37 44 1 1 1 BMET001110 H52 H 1 1.2162 4 bmse001110 1 38 45 1 1 1 BMET001110 H53 H 1 1.3184 4 bmse001110 1 39 46 1 1 1 BMET001110 H70 H 1 1.3719 4 bmse001110 1 40 47 1 1 1 BMET001110 H46 H 1 1.3816 4 bmse001110 1 41 48 1 1 1 BMET001110 H47 H 1 1.4643 4 bmse001110 1 42 49 1 1 1 BMET001110 H44 H 1 1.4692 4 bmse001110 1 43 50 1 1 1 BMET001110 H45 H 1 1.6589 4 bmse001110 1 44 51 1 1 1 BMET001110 H60 H 1 1.6881 4 bmse001110 1 45 52 1 1 1 BMET001110 H61 H 1 0.5984 1 bmse001110 1 46 53 1 1 1 BMET001110 H54 H 1 0.5984 1 bmse001110 1 47 54 1 1 1 BMET001110 H55 H 1 0.5984 1 bmse001110 1 48 55 1 1 1 BMET001110 H40 H 1 1.7562 4 bmse001110 1 49 56 1 1 1 BMET001110 H41 H 1 1.7854 4 bmse001110 1 50 57 1 1 1 BMET001110 H39 H 1 1.8 4 bmse001110 1 51 58 1 1 1 BMET001110 H64 H 1 0.827 1 bmse001110 1 52 59 1 1 1 BMET001110 H58 H 1 0.827 1 bmse001110 1 53 60 1 1 1 BMET001110 H59 H 1 0.827 1 bmse001110 1 54 61 1 1 1 BMET001110 H38 H 1 1.9168 4 bmse001110 1 55 62 1 1 1 BMET001110 H37 H 1 2.1941 4 bmse001110 1 56 63 1 1 1 BMET001110 H36 H 1 3.1758 1 bmse001110 1 57 64 1 1 1 BMET001110 H50 H 1 1.1579 2 bmse001110 1 58 65 1 1 1 BMET001110 H51 H 1 1.6589 2 bmse001110 1 59 67 1 1 1 BMET001110 H42 H 1 0.8854 1 bmse001110 1 60 68 1 1 1 BMET001110 H43 H 1 0.8854 1 bmse001110 1 61 69 1 1 1 BMET001110 H34 H 1 0.8854 1 bmse001110 1 62 71 1 1 1 BMET001110 H35 H 1 2.0092 2 bmse001110 1 63 72 1 1 1 BMET001110 H48 H 1 2.1406 2 bmse001110 1 64 74 1 1 1 BMET001110 H62 H 1 3.3466 1 bmse001110 1 65 75 1 1 1 BMET001110 H63 H 1 3.3466 1 bmse001110 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 bmse001110 1 1 3 bmse001110 1 1 4 bmse001110 1 1 6 bmse001110 1 1 7 bmse001110 1 1 17 bmse001110 1 2 8 bmse001110 1 2 9 bmse001110 1 2 11 bmse001110 1 2 12 bmse001110 1 2 13 bmse001110 1 2 14 bmse001110 1 2 16 bmse001110 1 2 19 bmse001110 1 3 24 bmse001110 1 3 26 bmse001110 1 4 27 bmse001110 1 4 28 bmse001110 1 4 29 bmse001110 1 4 30 bmse001110 1 4 31 bmse001110 1 4 48 bmse001110 1 5 32 bmse001110 1 5 33 bmse001110 1 5 34 bmse001110 1 5 35 bmse001110 1 5 37 bmse001110 1 5 38 bmse001110 1 5 39 bmse001110 1 5 40 bmse001110 1 5 41 bmse001110 1 5 42 bmse001110 1 5 43 bmse001110 1 5 44 bmse001110 1 5 49 bmse001110 1 5 50 bmse001110 1 5 54 bmse001110 1 5 55 bmse001110 1 stop_ save_