################################### # 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 bmse001325 _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 . bmse001325 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001325 1 3 '1D 13C' 1 $sample_1 . bmse001325 1 4 '1D DEPT90' 1 $sample_1 . bmse001325 1 5 '1D DEPT135' 1 $sample_1 . bmse001325 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001325 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001325 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001325 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001325 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001325 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 . . bmse001325 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 BMET001325 C1 C 13 16.3359 . . 4 . . . . . . . . . bmse001325 1 2 2 1 1 1 1 BMET001325 C2 C 13 23.3839 . . 4 . . . . . . . . . bmse001325 1 3 3 1 1 1 1 BMET001325 C3 C 13 17.1568 . . 4 . . . . . . . . . bmse001325 1 4 4 1 1 1 1 BMET001325 C4 C 13 28.811 . . 4 . . . . . . . . . bmse001325 1 5 5 1 1 1 1 BMET001325 C5 C 13 32.8529 . . 1 . . . . . . . . . bmse001325 1 6 6 1 1 1 1 BMET001325 C6 C 13 16.8736 . . 4 . . . . . . . . . bmse001325 1 7 7 1 1 1 1 BMET001325 C7 C 13 25.6543 . . 4 . . . . . . . . . bmse001325 1 8 8 1 1 1 1 BMET001325 C8 C 13 121.4439 . . 1 . . . . . . . . . bmse001325 1 9 9 1 1 1 1 BMET001325 C9 C 13 22.9997 . . 1 . . . . . . . . . bmse001325 1 10 10 1 1 1 1 BMET001325 C10 C 13 18.0644 . . 4 . . . . . . . . . bmse001325 1 11 11 1 1 1 1 BMET001325 C11 C 13 32.3013 . . 4 . . . . . . . . . bmse001325 1 12 12 1 1 1 1 BMET001325 C12 C 13 32.0926 . . 4 . . . . . . . . . bmse001325 1 13 13 1 1 1 1 BMET001325 C13 C 13 22.5742 . . 4 . . . . . . . . . bmse001325 1 14 14 1 1 1 1 BMET001325 C14 C 13 33.3016 . . 4 . . . . . . . . . bmse001325 1 15 15 1 1 1 1 BMET001325 C15 C 13 27.1591 . . 4 . . . . . . . . . bmse001325 1 16 16 1 1 1 1 BMET001325 C16 C 13 45.4384 . . 1 . . . . . . . . . bmse001325 1 17 17 1 1 1 1 BMET001325 C17 C 13 45.6655 . . 1 . . . . . . . . . bmse001325 1 18 18 1 1 1 1 BMET001325 C18 C 13 143.918 . . 1 . . . . . . . . . bmse001325 1 19 19 1 1 1 1 BMET001325 C19 C 13 40.7709 . . 1 . . . . . . . . . bmse001325 1 20 20 1 1 1 1 BMET001325 C20 C 13 67.1183 . . 1 . . . . . . . . . bmse001325 1 21 21 1 1 1 1 BMET001325 C21 C 13 54.7371 . . 1 . . . . . . . . . bmse001325 1 22 22 1 1 1 1 BMET001325 C22 C 13 46.8455 . . 1 . . . . . . . . . bmse001325 1 23 23 1 1 1 1 BMET001325 C23 C 13 82.2032 . . 1 . . . . . . . . . bmse001325 1 24 24 1 1 1 1 BMET001325 C24 C 13 178.6265 . . 1 . . . . . . . . . bmse001325 1 25 25 1 1 1 1 BMET001325 C25 C 13 30.4367 . . 1 . . . . . . . . . bmse001325 1 26 26 1 1 1 1 BMET001325 C26 C 13 38.8997 . . 1 . . . . . . . . . bmse001325 1 27 27 1 1 1 1 BMET001325 C27 C 13 37.6575 . . 1 . . . . . . . . . bmse001325 1 28 28 1 1 1 1 BMET001325 C28 C 13 40.087 . . 4 . . . . . . . . . bmse001325 1 29 29 1 1 1 1 BMET001325 C29 C 13 41.3414 . . 4 . . . . . . . . . bmse001325 1 30 30 1 1 1 1 BMET001325 C30 C 13 47.0601 . . 1 . . . . . . . . . bmse001325 1 31 35 1 1 1 1 BMET001325 H35 H 1 0.8683 . . 4 . . . . . . . . . bmse001325 1 32 36 1 1 1 1 BMET001325 H36 H 1 0.8683 . . 4 . . . . . . . . . bmse001325 1 33 37 1 1 1 1 BMET001325 H37 H 1 0.8683 . . 4 . . . . . . . . . bmse001325 1 34 38 1 1 1 1 BMET001325 H38 H 1 0.8897 . . 4 . . . . . . . . . bmse001325 1 35 39 1 1 1 1 BMET001325 H39 H 1 0.8897 . . 4 . . . . . . . . . bmse001325 1 36 40 1 1 1 1 BMET001325 H40 H 1 0.8897 . . 4 . . . . . . . . . bmse001325 1 37 41 1 1 1 1 BMET001325 H41 H 1 0.6849 . . 4 . . . . . . . . . bmse001325 1 38 42 1 1 1 1 BMET001325 H42 H 1 0.6849 . . 4 . . . . . . . . . bmse001325 1 39 43 1 1 1 1 BMET001325 H43 H 1 0.6849 . . 4 . . . . . . . . . bmse001325 1 40 44 1 1 1 1 BMET001325 H44 H 1 0.9142 . . 4 . . . . . . . . . bmse001325 1 41 45 1 1 1 1 BMET001325 H45 H 1 0.9142 . . 4 . . . . . . . . . bmse001325 1 42 46 1 1 1 1 BMET001325 H46 H 1 0.9142 . . 4 . . . . . . . . . bmse001325 1 43 47 1 1 1 1 BMET001325 H47 H 1 0.8741 . . 1 . . . . . . . . . bmse001325 1 44 48 1 1 1 1 BMET001325 H48 H 1 0.8741 . . 1 . . . . . . . . . bmse001325 1 45 49 1 1 1 1 BMET001325 H49 H 1 0.8741 . . 1 . . . . . . . . . bmse001325 1 46 50 1 1 1 1 BMET001325 H50 H 1 0.7032 . . 4 . . . . . . . . . bmse001325 1 47 51 1 1 1 1 BMET001325 H51 H 1 0.7032 . . 4 . . . . . . . . . bmse001325 1 48 52 1 1 1 1 BMET001325 H52 H 1 0.7032 . . 4 . . . . . . . . . bmse001325 1 49 53 1 1 1 1 BMET001325 H53 H 1 1.0885 . . 4 . . . . . . . . . bmse001325 1 50 54 1 1 1 1 BMET001325 H54 H 1 1.0885 . . 4 . . . . . . . . . bmse001325 1 51 55 1 1 1 1 BMET001325 H55 H 1 1.0885 . . 4 . . . . . . . . . bmse001325 1 52 56 1 1 1 1 BMET001325 H56 H 1 5.1656 . . 1 . . . . . . . . . bmse001325 1 53 57 1 1 1 1 BMET001325 H57 H 1 1.8131 . . 1 . . . . . . . . . bmse001325 1 54 58 1 1 1 1 BMET001325 H58 H 1 1.8131 . . 1 . . . . . . . . . bmse001325 1 55 59 1 1 1 1 BMET001325 H59 H 1 1.2297 . . 4 . . . . . . . . . bmse001325 1 56 60 1 1 1 1 BMET001325 H60 H 1 1.3239 . . 4 . . . . . . . . . bmse001325 1 57 61 1 1 1 1 BMET001325 H61 H 1 1.3342 . . 4 . . . . . . . . . bmse001325 1 58 62 1 1 1 1 BMET001325 H62 H 1 1.4523 . . 4 . . . . . . . . . bmse001325 1 59 63 1 1 1 1 BMET001325 H63 H 1 1.1293 . . 4 . . . . . . . . . bmse001325 1 60 64 1 1 1 1 BMET001325 H64 H 1 1.3154 . . 4 . . . . . . . . . bmse001325 1 61 65 1 1 1 1 BMET001325 H65 H 1 0.9815 . . 4 . . . . . . . . . bmse001325 1 62 66 1 1 1 1 BMET001325 H66 H 1 1.4645 . . 4 . . . . . . . . . bmse001325 1 63 67 1 1 1 1 BMET001325 H67 H 1 1.42 . . 4 . . . . . . . . . bmse001325 1 64 68 1 1 1 1 BMET001325 H68 H 1 1.5956 . . 4 . . . . . . . . . bmse001325 1 65 69 1 1 1 1 BMET001325 H69 H 1 1.6296 . . 4 . . . . . . . . . bmse001325 1 66 70 1 1 1 1 BMET001325 H70 H 1 1.9079 . . 4 . . . . . . . . . bmse001325 1 67 71 1 1 1 1 BMET001325 H71 H 1 1.0489 . . 2 . . . . . . . . . bmse001325 1 68 72 1 1 1 1 BMET001325 H72 H 1 1.6032 . . 2 . . . . . . . . . bmse001325 1 69 73 1 1 1 1 BMET001325 H73 H 1 0.7592 . . 2 . . . . . . . . . bmse001325 1 70 74 1 1 1 1 BMET001325 H74 H 1 1.7381 . . 2 . . . . . . . . . bmse001325 1 71 75 1 1 1 1 BMET001325 H75 H 1 2.729 . . 1 . . . . . . . . . bmse001325 1 72 76 1 1 1 1 BMET001325 H76 H 1 3.4099 . . 1 . . . . . . . . . bmse001325 1 73 77 1 1 1 1 BMET001325 H77 H 1 0.7492 . . 1 . . . . . . . . . bmse001325 1 74 78 1 1 1 1 BMET001325 H78 H 1 1.5233 . . 1 . . . . . . . . . bmse001325 1 75 79 1 1 1 1 BMET001325 H79 H 1 2.7325 . . 1 . . . . . . . . . bmse001325 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 bmse001325 1 1 2 bmse001325 1 2 3 bmse001325 1 2 4 bmse001325 1 3 6 bmse001325 1 3 7 bmse001325 1 4 10 bmse001325 1 4 11 bmse001325 1 5 12 bmse001325 1 5 14 bmse001325 1 6 13 bmse001325 1 6 15 bmse001325 1 7 28 bmse001325 1 7 29 bmse001325 1 8 31 bmse001325 1 8 32 bmse001325 1 8 33 bmse001325 1 8 34 bmse001325 1 8 35 bmse001325 1 8 36 bmse001325 1 9 37 bmse001325 1 9 38 bmse001325 1 9 39 bmse001325 1 9 40 bmse001325 1 9 41 bmse001325 1 9 42 bmse001325 1 10 46 bmse001325 1 10 47 bmse001325 1 10 48 bmse001325 1 10 49 bmse001325 1 10 50 bmse001325 1 10 51 bmse001325 1 11 55 bmse001325 1 11 56 bmse001325 1 11 57 bmse001325 1 11 58 bmse001325 1 12 59 bmse001325 1 12 60 bmse001325 1 12 63 bmse001325 1 12 64 bmse001325 1 13 61 bmse001325 1 13 62 bmse001325 1 13 65 bmse001325 1 13 66 bmse001325 1 14 67 bmse001325 1 14 68 bmse001325 1 15 69 bmse001325 1 15 70 bmse001325 1 stop_ save_