################################### # 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 bmse001309 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001309 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001309 1 3 '1D 13C' 1 $sample_1 . bmse001309 1 4 '1D DEPT90' 1 $sample_1 . bmse001309 1 5 '1D DEPT135' 1 $sample_1 . bmse001309 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001309 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001309 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001309 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001309 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001309 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_topspin . . bmse001309 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.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 BMET001309 C1 C 13 21.14 . . 1 . . . . . . . . . bmse001309 1 2 2 1 1 1 1 BMET001309 C2 C 13 17.0704 . . 1 . . . . . . . . . bmse001309 1 3 3 1 1 1 1 BMET001309 C3 C 13 18.2986 . . 1 . . . . . . . . . bmse001309 1 4 4 1 1 1 1 BMET001309 C4 C 13 15.0461 . . 1 . . . . . . . . . bmse001309 1 5 5 1 1 1 1 BMET001309 C5 C 13 18.1498 . . 1 . . . . . . . . . bmse001309 1 6 6 1 1 1 1 BMET001309 C6 C 13 23.4201 . . 1 . . . . . . . . . bmse001309 1 7 7 1 1 1 1 BMET001309 C7 C 13 124.7973 . . 1 . . . . . . . . . bmse001309 1 8 8 1 1 1 1 BMET001309 C8 C 13 23.0137 . . 1 . . . . . . . . . bmse001309 1 9 9 1 1 1 1 BMET001309 C9 C 13 36.4088 . . 4 . . . . . . . . . bmse001309 1 10 10 1 1 1 1 BMET001309 C10 C 13 30.2668 . . 4 . . . . . . . . . bmse001309 1 11 11 1 1 1 1 BMET001309 C11 C 13 23.8788 . . 4 . . . . . . . . . bmse001309 1 12 12 1 1 1 1 BMET001309 C12 C 13 27.4872 . . 4 . . . . . . . . . bmse001309 1 13 13 1 1 1 1 BMET001309 C13 C 13 49.1818 . . 1 . . . . . . . . . bmse001309 1 14 14 1 1 1 1 BMET001309 C14 C 13 39.6223 . . 1 . . . . . . . . . bmse001309 1 15 15 1 1 1 1 BMET001309 C15 C 13 63.6758 . . 1 . . . . . . . . . bmse001309 1 16 16 1 1 1 1 BMET001309 C16 C 13 38.4935 . . 1 . . . . . . . . . bmse001309 1 17 17 1 1 1 1 BMET001309 C17 C 13 38.3243 . . 1 . . . . . . . . . bmse001309 1 18 18 1 1 1 1 BMET001309 C18 C 13 137.7031 . . 1 . . . . . . . . . bmse001309 1 19 19 1 1 1 1 BMET001309 C19 C 13 65.9252 . . 1 . . . . . . . . . bmse001309 1 20 20 1 1 1 1 BMET001309 C20 C 13 67.4457 . . 4 . . . . . . . . . bmse001309 1 21 21 1 1 1 1 BMET001309 C21 C 13 47.326 . . 1 . . . . . . . . . bmse001309 1 22 22 1 1 1 1 BMET001309 C22 C 13 52.4776 . . 1 . . . . . . . . . bmse001309 1 23 23 1 1 1 1 BMET001309 C23 C 13 46.871 . . 1 . . . . . . . . . bmse001309 1 24 24 1 1 1 1 BMET001309 C24 C 13 75.6839 . . 4 . . . . . . . . . bmse001309 1 25 25 1 1 1 1 BMET001309 C25 C 13 178.404 . . 4 . . . . . . . . . bmse001309 1 26 26 1 1 1 1 BMET001309 C26 C 13 36.8559 . . 4 . . . . . . . . . bmse001309 1 27 27 1 1 1 1 BMET001309 C27 C 13 38.5436 . . 4 . . . . . . . . . bmse001309 1 28 28 1 1 1 1 BMET001309 C28 C 13 42.166 . . 4 . . . . . . . . . bmse001309 1 29 29 1 1 1 1 BMET001309 C29 C 13 43.1519 . . 4 . . . . . . . . . bmse001309 1 30 30 1 1 1 1 BMET001309 C30 C 13 46.5485 . . 4 . . . . . . . . . bmse001309 1 31 37 1 1 1 1 BMET001309 H37 H 1 0.9035 . . 1 . . . . . . . . . bmse001309 1 32 38 1 1 1 1 BMET001309 H38 H 1 0.9035 . . 1 . . . . . . . . . bmse001309 1 33 39 1 1 1 1 BMET001309 H39 H 1 0.9035 . . 1 . . . . . . . . . bmse001309 1 34 40 1 1 1 1 BMET001309 H40 H 1 0.8234 . . 1 . . . . . . . . . bmse001309 1 35 41 1 1 1 1 BMET001309 H41 H 1 0.8234 . . 1 . . . . . . . . . bmse001309 1 36 42 1 1 1 1 BMET001309 H42 H 1 0.8234 . . 1 . . . . . . . . . bmse001309 1 37 43 1 1 1 1 BMET001309 H43 H 1 1.2729 . . 1 . . . . . . . . . bmse001309 1 38 44 1 1 1 1 BMET001309 H44 H 1 1.2729 . . 1 . . . . . . . . . bmse001309 1 39 45 1 1 1 1 BMET001309 H45 H 1 1.2729 . . 1 . . . . . . . . . bmse001309 1 40 46 1 1 1 1 BMET001309 H46 H 1 0.9079 . . 1 . . . . . . . . . bmse001309 1 41 47 1 1 1 1 BMET001309 H47 H 1 0.9079 . . 1 . . . . . . . . . bmse001309 1 42 48 1 1 1 1 BMET001309 H48 H 1 0.9079 . . 1 . . . . . . . . . bmse001309 1 43 49 1 1 1 1 BMET001309 H49 H 1 0.9836 . . 1 . . . . . . . . . bmse001309 1 44 50 1 1 1 1 BMET001309 H50 H 1 0.9836 . . 1 . . . . . . . . . bmse001309 1 45 51 1 1 1 1 BMET001309 H51 H 1 0.9836 . . 1 . . . . . . . . . bmse001309 1 46 52 1 1 1 1 BMET001309 H52 H 1 0.9836 . . 1 . . . . . . . . . bmse001309 1 47 53 1 1 1 1 BMET001309 H53 H 1 0.9836 . . 1 . . . . . . . . . bmse001309 1 48 54 1 1 1 1 BMET001309 H54 H 1 0.9836 . . 1 . . . . . . . . . bmse001309 1 49 55 1 1 1 1 BMET001309 H55 H 1 5.1572 . . 1 . . . . . . . . . bmse001309 1 50 56 1 1 1 1 BMET001309 H56 H 1 1.9138 . . 1 . . . . . . . . . bmse001309 1 51 57 1 1 1 1 BMET001309 H57 H 1 1.9138 . . 1 . . . . . . . . . bmse001309 1 52 58 1 1 1 1 BMET001309 H58 H 1 1.264 . . 4 . . . . . . . . . bmse001309 1 53 59 1 1 1 1 BMET001309 H59 H 1 1.4242 . . 4 . . . . . . . . . bmse001309 1 54 60 1 1 1 1 BMET001309 H60 H 1 1.5086 . . 4 . . . . . . . . . bmse001309 1 55 61 1 1 1 1 BMET001309 H61 H 1 1.5557 . . 4 . . . . . . . . . bmse001309 1 56 62 1 1 1 1 BMET001309 H62 H 1 0.9614 . . 4 . . . . . . . . . bmse001309 1 57 63 1 1 1 1 BMET001309 H63 H 1 1.5132 . . 4 . . . . . . . . . bmse001309 1 58 64 1 1 1 1 BMET001309 H64 H 1 1.8559 . . 4 . . . . . . . . . bmse001309 1 59 65 1 1 1 1 BMET001309 H65 H 1 1.8871 . . 4 . . . . . . . . . bmse001309 1 60 66 1 1 1 1 BMET001309 H66 H 1 0.7072 . . 2 . . . . . . . . . bmse001309 1 61 67 1 1 1 1 BMET001309 H67 H 1 1.7129 . . 2 . . . . . . . . . bmse001309 1 62 68 1 1 1 1 BMET001309 H68 H 1 1.3776 . . 2 . . . . . . . . . bmse001309 1 63 69 1 1 1 1 BMET001309 H69 H 1 1.5505 . . 2 . . . . . . . . . bmse001309 1 64 70 1 1 1 1 BMET001309 H70 H 1 3.194 . . 2 . . . . . . . . . bmse001309 1 65 71 1 1 1 1 BMET001309 H71 H 1 3.364 . . 2 . . . . . . . . . bmse001309 1 66 72 1 1 1 1 BMET001309 H72 H 1 0.9219 . . 1 . . . . . . . . . bmse001309 1 67 73 1 1 1 1 BMET001309 H73 H 1 1.3043 . . 1 . . . . . . . . . bmse001309 1 68 74 1 1 1 1 BMET001309 H74 H 1 4.2337 . . 1 . . . . . . . . . bmse001309 1 69 75 1 1 1 1 BMET001309 H75 H 1 3.4989 . . 1 . . . . . . . . . bmse001309 1 70 76 1 1 1 1 BMET001309 H76 H 1 1.5138 . . 1 . . . . . . . . . bmse001309 1 71 77 1 1 1 1 BMET001309 H77 H 1 2.111 . . 1 . . . . . . . . . bmse001309 1 72 78 1 1 1 1 BMET001309 H78 H 1 1.1472 . . 1 . . . . . . . . . bmse001309 1 73 79 1 1 1 1 BMET001309 H79 H 1 3.1041 . . 1 . . . . . . . . . bmse001309 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 9 bmse001309 1 1 10 bmse001309 1 2 11 bmse001309 1 2 12 bmse001309 1 3 20 bmse001309 1 3 24 bmse001309 1 4 25 bmse001309 1 4 26 bmse001309 1 4 27 bmse001309 1 4 28 bmse001309 1 4 29 bmse001309 1 4 30 bmse001309 1 5 52 bmse001309 1 5 53 bmse001309 1 5 54 bmse001309 1 5 55 bmse001309 1 6 56 bmse001309 1 6 57 bmse001309 1 6 58 bmse001309 1 6 59 bmse001309 1 7 60 bmse001309 1 7 61 bmse001309 1 8 62 bmse001309 1 8 63 bmse001309 1 9 64 bmse001309 1 9 65 bmse001309 1 stop_ save_