################################### # 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000627 _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_reference 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 bmse000627 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000627 1 3 '1D 13C' 1 $sample_1 bmse000627 1 4 '1D DEPT90' 1 $sample_1 bmse000627 1 5 '1D DEPT135' 1 $sample_1 bmse000627 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000627 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000627 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000627 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_2 bmse000627 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C15 C 13 24.117 1 C11 bmse000627 1 2 1 1 1 C28 C 13 131.965 1 C12 bmse000627 1 3 1 1 1 C29 C 13 131.207 1 C13 bmse000627 1 4 1 1 1 C22 C 13 124.617 4 C14 bmse000627 1 5 1 1 1 C23 C 13 123.949 4 C15 bmse000627 1 6 1 1 1 C17 C 13 120.261 1 C16 bmse000627 1 7 1 1 1 C18 C 13 120.047 1 C17 bmse000627 1 8 1 1 1 C24 C 13 128.669 1 C18 bmse000627 1 9 1 1 1 C25 C 13 127.920 1 C19 bmse000627 1 10 1 1 1 C9 C 13 19.719 1 C20 bmse000627 1 11 1 1 1 C10 C 13 19.719 1 C21 bmse000627 1 12 1 1 1 C4 C 13 9.751 4 C22 bmse000627 1 13 1 1 1 C5 C 13 9.732 4 C23 bmse000627 1 14 1 1 1 C11 C 13 34.694 1 C24 bmse000627 1 15 1 1 1 C12 C 13 34.648 1 C25 bmse000627 1 16 1 1 1 C13 C 13 100.525 1 C26 bmse000627 1 17 1 1 1 C14 C 13 99.618 1 C27 bmse000627 1 18 1 1 1 C26 C 13 123.702 4 C28 bmse000627 1 19 1 1 1 C27 C 13 122.845 4 C29 bmse000627 1 20 1 1 1 C16 C 13 122.707 4 C30 bmse000627 1 21 1 1 1 C20 C 13 142.458 1 C31 bmse000627 1 22 1 1 1 C30 C 13 174.446 1 C32 bmse000627 1 23 1 1 1 C31 C 13 174.433 1 C33 bmse000627 1 24 1 1 1 C19 C 13 124.617 4 C34 bmse000627 1 25 1 1 1 C21 C 13 140.855 1 C35 bmse000627 1 26 1 1 1 C33 C 13 171.814 1 C36 bmse000627 1 27 1 1 1 C32 C 13 170.879 1 C37 bmse000627 1 28 1 1 1 C3 C 13 9.638 4 C38 bmse000627 1 29 1 1 1 C7 C 13 127.867 1 C39 bmse000627 1 30 1 1 1 C6 C 13 9.620 4 C40 bmse000627 1 31 1 1 1 C8 C 13 127.576 1 C41 bmse000627 1 32 1 1 1 C1 C 13 122.545 1 C42 bmse000627 1 33 1 1 1 C2 C 13 117.585 1 C43 bmse000627 1 34 1 1 1 H72 H 1 3.990 1 H44 bmse000627 1 35 1 1 1 H73 H 1 3.990 1 H45 bmse000627 1 36 1 1 1 H62 H 1 2.423 1 H48 bmse000627 1 37 1 1 1 H63 H 1 2.423 1 H49 bmse000627 1 38 1 1 1 H64 H 1 2.423 1 H50 bmse000627 1 39 1 1 1 H65 H 1 2.423 1 H51 bmse000627 1 40 1 1 1 H52 H 1 2.163 4 H52 bmse000627 1 41 1 1 1 H51 H 1 2.033 4 H53 bmse000627 1 42 1 1 1 H53 H 1 1.999 4 H54 bmse000627 1 43 1 1 1 H54 H 1 1.933 4 H55 bmse000627 1 44 1 1 1 H56 H 1 2.163 4 H56 bmse000627 1 45 1 1 1 H55 H 1 2.033 4 H57 bmse000627 1 46 1 1 1 H66 H 1 1.933 4 H58 bmse000627 1 47 1 1 1 H67 H 1 1.933 4 H59 bmse000627 1 48 1 1 1 H68 H 1 1.933 4 H60 bmse000627 1 49 1 1 1 H69 H 1 1.933 4 H61 bmse000627 1 50 1 1 1 H70 H 1 6.092 1 H62 bmse000627 1 51 1 1 1 H71 H 1 6.092 1 H63 bmse000627 1 52 1 1 1 H49 H 1 1.999 4 H66 bmse000627 1 53 1 1 1 H48 H 1 1.933 4 H67 bmse000627 1 54 1 1 1 H50 H 1 2.163 4 H68 bmse000627 1 55 1 1 1 H60 H 1 6.823 1 H69 bmse000627 1 56 1 1 1 H59 H 1 2.033 4 H70 bmse000627 1 57 1 1 1 H58 H 1 1.999 4 H71 bmse000627 1 58 1 1 1 H57 H 1 1.933 4 H72 bmse000627 1 59 1 1 1 H61 H 1 6.581 1 H73 bmse000627 1 60 1 1 1 H44 H 1 6.211 4 H76 bmse000627 1 61 1 1 1 H45 H 1 5.629 4 H77 bmse000627 1 62 1 1 1 H46 H 1 5.297 4 H78 bmse000627 1 63 1 1 1 H47 H 1 6.211 4 H79 bmse000627 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 2 bmse000627 1 1 3 bmse000627 1 2 4 bmse000627 1 2 5 bmse000627 1 2 18 bmse000627 1 2 19 bmse000627 1 2 20 bmse000627 1 2 24 bmse000627 1 3 6 bmse000627 1 3 7 bmse000627 1 4 8 bmse000627 1 4 9 bmse000627 1 5 12 bmse000627 1 5 13 bmse000627 1 5 28 bmse000627 1 5 30 bmse000627 1 6 14 bmse000627 1 6 15 bmse000627 1 7 16 bmse000627 1 7 17 bmse000627 1 8 21 bmse000627 1 8 25 bmse000627 1 9 22 bmse000627 1 9 23 bmse000627 1 10 26 bmse000627 1 10 27 bmse000627 1 11 29 bmse000627 1 11 31 bmse000627 1 12 32 bmse000627 1 12 33 bmse000627 1 13 40 bmse000627 1 13 41 bmse000627 1 13 42 bmse000627 1 13 43 bmse000627 1 13 44 bmse000627 1 13 45 bmse000627 1 13 52 bmse000627 1 13 53 bmse000627 1 13 54 bmse000627 1 13 56 bmse000627 1 13 57 bmse000627 1 13 58 bmse000627 1 14 50 bmse000627 1 14 51 bmse000627 1 15 55 bmse000627 1 15 59 bmse000627 1 16 60 bmse000627 1 16 61 bmse000627 1 16 62 bmse000627 1 16 63 bmse000627 1 stop_ save_