################################### # 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 bmse001247 _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 _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 . bmse001247 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001247 1 3 '1D 13C' 1 $sample_1 . bmse001247 1 4 '1D DEPT90' 1 $sample_1 . bmse001247 1 5 '1D DEPT135' 1 $sample_1 . bmse001247 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001247 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001247 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001247 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001247 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001247 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 . . bmse001247 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 BMET001247 C1 C 13 17.3218 . . 1 . . . . . . . . . bmse001247 1 2 2 1 1 1 1 BMET001247 C2 C 13 14.711 . . 1 . . . . . . . . . bmse001247 1 3 3 1 1 1 1 BMET001247 C3 C 13 19.5976 . . 1 . . . . . . . . . bmse001247 1 4 4 1 1 1 1 BMET001247 C4 C 13 16.4717 . . 1 . . . . . . . . . bmse001247 1 5 5 1 1 1 1 BMET001247 C5 C 13 121.605 . . 1 . . . . . . . . . bmse001247 1 6 6 1 1 1 1 BMET001247 C6 C 13 32.2094 . . 1 . . . . . . . . . bmse001247 1 7 7 1 1 1 1 BMET001247 C7 C 13 28.9488 . . 1 . . . . . . . . . bmse001247 1 8 8 1 1 1 1 BMET001247 C8 C 13 31.7684 . . 1 . . . . . . . . . bmse001247 1 9 9 1 1 1 1 BMET001247 C9 C 13 21.03 . . 1 . . . . . . . . . bmse001247 1 10 10 1 1 1 1 BMET001247 C10 C 13 37.3695 . . 1 . . . . . . . . . bmse001247 1 11 11 1 1 1 1 BMET001247 C11 C 13 39.9408 . . 1 . . . . . . . . . bmse001247 1 12 12 1 1 1 1 BMET001247 C12 C 13 31.5315 . . 1 . . . . . . . . . bmse001247 1 13 13 1 1 1 1 BMET001247 C13 C 13 42.4222 . . 1 . . . . . . . . . bmse001247 1 14 14 1 1 1 1 BMET001247 C14 C 13 32.0044 . . 1 . . . . . . . . . bmse001247 1 15 15 1 1 1 1 BMET001247 C15 C 13 67.011 . . 1 . . . . . . . . . bmse001247 1 16 16 1 1 1 1 BMET001247 C16 C 13 30.4621 . . 1 . . . . . . . . . bmse001247 1 17 17 1 1 1 1 BMET001247 C17 C 13 41.7543 . . 1 . . . . . . . . . bmse001247 1 18 18 1 1 1 1 BMET001247 C18 C 13 140.9503 . . 1 . . . . . . . . . bmse001247 1 19 19 1 1 1 1 BMET001247 C19 C 13 71.8932 . . 1 . . . . . . . . . bmse001247 1 20 20 1 1 1 1 BMET001247 C20 C 13 31.586 . . 1 . . . . . . . . . bmse001247 1 21 21 1 1 1 1 BMET001247 C21 C 13 50.1846 . . 1 . . . . . . . . . bmse001247 1 22 22 1 1 1 1 BMET001247 C22 C 13 56.6642 . . 1 . . . . . . . . . bmse001247 1 23 23 1 1 1 1 BMET001247 C23 C 13 80.9887 . . 1 . . . . . . . . . bmse001247 1 24 24 1 1 1 1 BMET001247 C24 C 13 62.2112 . . 1 . . . . . . . . . bmse001247 1 25 25 1 1 1 1 BMET001247 C25 C 13 36.7994 . . 1 . . . . . . . . . bmse001247 1 26 26 1 1 1 1 BMET001247 C26 C 13 40.4188 . . 1 . . . . . . . . . bmse001247 1 27 27 1 1 1 1 BMET001247 C27 C 13 109.4758 . . 1 . . . . . . . . . bmse001247 1 28 31 1 1 1 1 BMET001247 H31 H 1 0.7865 . . 1 . . . . . . . . . bmse001247 1 29 32 1 1 1 1 BMET001247 H32 H 1 0.7865 . . 1 . . . . . . . . . bmse001247 1 30 33 1 1 1 1 BMET001247 H33 H 1 0.7865 . . 1 . . . . . . . . . bmse001247 1 31 34 1 1 1 1 BMET001247 H34 H 1 0.9703 . . 1 . . . . . . . . . bmse001247 1 32 35 1 1 1 1 BMET001247 H35 H 1 0.9703 . . 1 . . . . . . . . . bmse001247 1 33 36 1 1 1 1 BMET001247 H36 H 1 0.9703 . . 1 . . . . . . . . . bmse001247 1 34 37 1 1 1 1 BMET001247 H37 H 1 1.0246 . . 1 . . . . . . . . . bmse001247 1 35 38 1 1 1 1 BMET001247 H38 H 1 1.0246 . . 1 . . . . . . . . . bmse001247 1 36 39 1 1 1 1 BMET001247 H39 H 1 1.0246 . . 1 . . . . . . . . . bmse001247 1 37 40 1 1 1 1 BMET001247 H40 H 1 0.7865 . . 1 . . . . . . . . . bmse001247 1 38 41 1 1 1 1 BMET001247 H41 H 1 0.7865 . . 1 . . . . . . . . . bmse001247 1 39 42 1 1 1 1 BMET001247 H42 H 1 0.7865 . . 1 . . . . . . . . . bmse001247 1 40 43 1 1 1 1 BMET001247 H43 H 1 5.3361 . . 1 . . . . . . . . . bmse001247 1 41 44 1 1 1 1 BMET001247 H44 H 1 1.278 . . 1 . . . . . . . . . bmse001247 1 42 45 1 1 1 1 BMET001247 H45 H 1 1.278 . . 1 . . . . . . . . . bmse001247 1 43 46 1 1 1 1 BMET001247 H46 H 1 1.6092 . . 1 . . . . . . . . . bmse001247 1 44 47 1 1 1 1 BMET001247 H47 H 1 1.6092 . . 1 . . . . . . . . . bmse001247 1 45 48 1 1 1 1 BMET001247 H48 H 1 1.5023 . . 1 . . . . . . . . . bmse001247 1 46 49 1 1 1 1 BMET001247 H49 H 1 1.5023 . . 1 . . . . . . . . . bmse001247 1 47 50 1 1 1 1 BMET001247 H50 H 1 1.5127 . . 1 . . . . . . . . . bmse001247 1 48 51 1 1 1 1 BMET001247 H51 H 1 1.5127 . . 1 . . . . . . . . . bmse001247 1 49 52 1 1 1 1 BMET001247 H52 H 1 1.061 . . 2 . . . . . . . . . bmse001247 1 50 53 1 1 1 1 BMET001247 H53 H 1 1.8227 . . 2 . . . . . . . . . bmse001247 1 51 54 1 1 1 1 BMET001247 H54 H 1 1.1675 . . 2 . . . . . . . . . bmse001247 1 52 55 1 1 1 1 BMET001247 H55 H 1 1.7196 . . 2 . . . . . . . . . bmse001247 1 53 56 1 1 1 1 BMET001247 H56 H 1 1.5928 . . 1 . . . . . . . . . bmse001247 1 54 57 1 1 1 1 BMET001247 H57 H 1 1.5928 . . 1 . . . . . . . . . bmse001247 1 55 58 1 1 1 1 BMET001247 H58 H 1 2.2817 . . 1 . . . . . . . . . bmse001247 1 56 59 1 1 1 1 BMET001247 H59 H 1 2.2817 . . 1 . . . . . . . . . bmse001247 1 57 60 1 1 1 1 BMET001247 H60 H 1 1.9828 . . 1 . . . . . . . . . bmse001247 1 58 61 1 1 1 1 BMET001247 H61 H 1 1.9828 . . 1 . . . . . . . . . bmse001247 1 59 62 1 1 1 1 BMET001247 H62 H 1 3.3701 . . 2 . . . . . . . . . bmse001247 1 60 63 1 1 1 1 BMET001247 H63 H 1 3.4612 . . 2 . . . . . . . . . bmse001247 1 61 64 1 1 1 1 BMET001247 H64 H 1 1.6001 . . 1 . . . . . . . . . bmse001247 1 62 65 1 1 1 1 BMET001247 H65 H 1 1.8626 . . 1 . . . . . . . . . bmse001247 1 63 66 1 1 1 1 BMET001247 H66 H 1 3.5144 . . 1 . . . . . . . . . bmse001247 1 64 67 1 1 1 1 BMET001247 H67 H 1 1.8278 . . 1 . . . . . . . . . bmse001247 1 65 68 1 1 1 1 BMET001247 H68 H 1 0.948 . . 1 . . . . . . . . . bmse001247 1 66 69 1 1 1 1 BMET001247 H69 H 1 1.101 . . 1 . . . . . . . . . bmse001247 1 67 70 1 1 1 1 BMET001247 H70 H 1 4.3949 . . 1 . . . . . . . . . bmse001247 1 68 71 1 1 1 1 BMET001247 H71 H 1 1.7762 . . 1 . . . . . . . . . bmse001247 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 49 bmse001247 1 1 50 bmse001247 1 2 51 bmse001247 1 2 52 bmse001247 1 3 59 bmse001247 1 3 60 bmse001247 1 stop_ save_