################################### # 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 bmse001300 _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 . bmse001300 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001300 1 3 '1D 13C' 1 $sample_1 . bmse001300 1 4 '1D DEPT90' 1 $sample_1 . bmse001300 1 5 '1D DEPT135' 1 $sample_1 . bmse001300 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001300 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001300 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001300 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001300 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001300 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 . . bmse001300 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 BMET001300 C1 C 13 55.1036 . . 1 . . . . . . . . . bmse001300 1 2 2 1 1 1 1 BMET001300 C2 C 13 55.7009 . . 1 . . . . . . . . . bmse001300 1 3 3 1 1 1 1 BMET001300 C3 C 13 55.7009 . . 1 . . . . . . . . . bmse001300 1 4 4 1 1 1 1 BMET001300 C4 C 13 59.9078 . . 1 . . . . . . . . . bmse001300 1 5 5 1 1 1 1 BMET001300 C5 C 13 60.0884 . . 1 . . . . . . . . . bmse001300 1 6 6 1 1 1 1 BMET001300 C6 C 13 51.731 . . 1 . . . . . . . . . bmse001300 1 7 7 1 1 1 1 BMET001300 C7 C 13 30.7283 . . 1 . . . . . . . . . bmse001300 1 8 8 1 1 1 1 BMET001300 C8 C 13 107.8968 . . 1 . . . . . . . . . bmse001300 1 9 9 1 1 1 1 BMET001300 C9 C 13 118.0288 . . 1 . . . . . . . . . bmse001300 1 10 10 1 1 1 1 BMET001300 C10 C 13 35.6691 . . 1 . . . . . . . . . bmse001300 1 11 11 1 1 1 1 BMET001300 C11 C 13 21.6322 . . 1 . . . . . . . . . bmse001300 1 12 12 1 1 1 1 BMET001300 C12 C 13 52.5922 . . 1 . . . . . . . . . bmse001300 1 13 13 1 1 1 1 BMET001300 C13 C 13 105.4334 . . 1 . . . . . . . . . bmse001300 1 14 14 1 1 1 1 BMET001300 C14 C 13 105.4334 . . 1 . . . . . . . . . bmse001300 1 15 15 1 1 1 1 BMET001300 C15 C 13 30.3002 . . 1 . . . . . . . . . bmse001300 1 16 16 1 1 1 1 BMET001300 C16 C 13 94.5966 . . 1 . . . . . . . . . bmse001300 1 17 17 1 1 1 1 BMET001300 C17 C 13 27.2181 . . 1 . . . . . . . . . bmse001300 1 18 18 1 1 1 1 BMET001300 C18 C 13 59.2407 . . 1 . . . . . . . . . bmse001300 1 19 19 1 1 1 1 BMET001300 C19 C 13 136.2098 . . 1 . . . . . . . . . bmse001300 1 20 20 1 1 1 1 BMET001300 C20 C 13 37.1065 . . 1 . . . . . . . . . bmse001300 1 21 21 1 1 1 1 BMET001300 C21 C 13 155.0257 . . 1 . . . . . . . . . bmse001300 1 22 22 1 1 1 1 BMET001300 C22 C 13 121.0567 . . 1 . . . . . . . . . bmse001300 1 23 23 1 1 1 1 BMET001300 C23 C 13 106.2085 . . 1 . . . . . . . . . bmse001300 1 24 24 1 1 1 1 BMET001300 C24 C 13 33.6326 . . 1 . . . . . . . . . bmse001300 1 25 25 1 1 1 1 BMET001300 C25 C 13 136.7166 . . 1 . . . . . . . . . bmse001300 1 26 26 1 1 1 1 BMET001300 C26 C 13 59.8676 . . 1 . . . . . . . . . bmse001300 1 27 27 1 1 1 1 BMET001300 C27 C 13 152.6815 . . 1 . . . . . . . . . bmse001300 1 28 28 1 1 1 1 BMET001300 C28 C 13 152.6815 . . 1 . . . . . . . . . bmse001300 1 29 29 1 1 1 1 BMET001300 C29 C 13 76.7191 . . 1 . . . . . . . . . bmse001300 1 30 30 1 1 1 1 BMET001300 C30 C 13 171.7189 . . 1 . . . . . . . . . bmse001300 1 31 31 1 1 1 1 BMET001300 C31 C 13 51.0793 . . 1 . . . . . . . . . bmse001300 1 32 32 1 1 1 1 BMET001300 C32 C 13 133.8229 . . 1 . . . . . . . . . bmse001300 1 33 33 1 1 1 1 BMET001300 C33 C 13 135.6724 . . 1 . . . . . . . . . bmse001300 1 34 34 1 1 1 1 BMET001300 C34 C 13 77.3776 . . 1 . . . . . . . . . bmse001300 1 35 35 1 1 1 1 BMET001300 C35 C 13 171.8636 . . 1 . . . . . . . . . bmse001300 1 36 47 1 1 1 1 BMET001300 H47 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1 37 48 1 1 1 1 BMET001300 H48 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1 38 49 1 1 1 1 BMET001300 H49 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1 39 50 1 1 1 1 BMET001300 H50 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 40 51 1 1 1 1 BMET001300 H51 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 41 52 1 1 1 1 BMET001300 H52 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 42 53 1 1 1 1 BMET001300 H53 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 43 54 1 1 1 1 BMET001300 H54 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 44 55 1 1 1 1 BMET001300 H55 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 45 56 1 1 1 1 BMET001300 H56 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1 46 57 1 1 1 1 BMET001300 H57 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1 47 58 1 1 1 1 BMET001300 H58 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1 48 59 1 1 1 1 BMET001300 H59 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1 49 60 1 1 1 1 BMET001300 H60 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1 50 61 1 1 1 1 BMET001300 H61 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1 51 62 1 1 1 1 BMET001300 H62 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1 52 63 1 1 1 1 BMET001300 H63 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1 53 64 1 1 1 1 BMET001300 H64 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1 54 65 1 1 1 1 BMET001300 H65 H 1 2.7916 . . 1 . . . . . . . . . bmse001300 1 55 66 1 1 1 1 BMET001300 H66 H 1 2.7916 . . 1 . . . . . . . . . bmse001300 1 56 67 1 1 1 1 BMET001300 H67 H 1 6.6156 . . 1 . . . . . . . . . bmse001300 1 57 68 1 1 1 1 BMET001300 H68 H 1 7.2246 . . 1 . . . . . . . . . bmse001300 1 58 69 1 1 1 1 BMET001300 H69 H 1 2.6241 . . 1 . . . . . . . . . bmse001300 1 59 70 1 1 1 1 BMET001300 H70 H 1 2.6241 . . 1 . . . . . . . . . bmse001300 1 60 71 1 1 1 1 BMET001300 H71 H 1 2.5421 . . 2 . . . . . . . . . bmse001300 1 61 72 1 1 1 1 BMET001300 H72 H 1 2.6989 . . 2 . . . . . . . . . bmse001300 1 62 73 1 1 1 1 BMET001300 H73 H 1 2.3809 . . 2 . . . . . . . . . bmse001300 1 63 74 1 1 1 1 BMET001300 H74 H 1 2.8428 . . 2 . . . . . . . . . bmse001300 1 64 75 1 1 1 1 BMET001300 H75 H 1 6.5181 . . 1 . . . . . . . . . bmse001300 1 65 76 1 1 1 1 BMET001300 H76 H 1 6.5181 . . 1 . . . . . . . . . bmse001300 1 66 77 1 1 1 1 BMET001300 H77 H 1 1.6757 . . 2 . . . . . . . . . bmse001300 1 67 78 1 1 1 1 BMET001300 H78 H 1 1.9502 . . 2 . . . . . . . . . bmse001300 1 68 79 1 1 1 1 BMET001300 H79 H 1 6.8127 . . 1 . . . . . . . . . bmse001300 1 69 80 1 1 1 1 BMET001300 H80 H 1 1.4119 . . 2 . . . . . . . . . bmse001300 1 70 81 1 1 1 1 BMET001300 H81 H 1 1.854 . . 2 . . . . . . . . . bmse001300 1 71 82 1 1 1 1 BMET001300 H82 H 1 2.5151 . . 2 . . . . . . . . . bmse001300 1 72 83 1 1 1 1 BMET001300 H83 H 1 2.7204 . . 2 . . . . . . . . . bmse001300 1 73 84 1 1 1 1 BMET001300 H84 H 1 2.2069 . . 1 . . . . . . . . . bmse001300 1 74 85 1 1 1 1 BMET001300 H85 H 1 2.0144 . . 1 . . . . . . . . . bmse001300 1 75 86 1 1 1 1 BMET001300 H86 H 1 3.0442 . . 1 . . . . . . . . . bmse001300 1 76 87 1 1 1 1 BMET001300 H87 H 1 4.7385 . . 1 . . . . . . . . . bmse001300 1 77 88 1 1 1 1 BMET001300 H88 H 1 2.7599 . . 1 . . . . . . . . . bmse001300 1 78 89 1 1 1 1 BMET001300 H89 H 1 3.5238 . . 1 . . . . . . . . . bmse001300 1 79 90 1 1 1 1 BMET001300 H90 H 1 10.5883 . . 1 . . . . . . . . . bmse001300 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 60 bmse001300 1 1 61 bmse001300 1 2 62 bmse001300 1 2 63 bmse001300 1 3 66 bmse001300 1 3 67 bmse001300 1 4 69 bmse001300 1 4 70 bmse001300 1 5 71 bmse001300 1 5 72 bmse001300 1 stop_ save_