################################### # 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 bmse001317 _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 . bmse001317 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001317 1 3 '1D 13C' 1 $sample_1 . bmse001317 1 4 '1D DEPT90' 1 $sample_1 . bmse001317 1 5 '1D DEPT135' 1 $sample_1 . bmse001317 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001317 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001317 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001317 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001317 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001317 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 . . bmse001317 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 BMET001317 C1 C 13 19.189 . . 4 . . . . . . . . . bmse001317 1 2 2 1 1 1 1 BMET001317 C2 C 13 27.0426 . . 4 . . . . . . . . . bmse001317 1 3 3 1 1 1 1 BMET001317 C3 C 13 15.7812 . . 4 . . . . . . . . . bmse001317 1 4 4 1 1 1 1 BMET001317 C4 C 13 31.0705 . . 4 . . . . . . . . . bmse001317 1 5 5 1 1 1 1 BMET001317 C5 C 13 16.8132 . . 4 . . . . . . . . . bmse001317 1 6 6 1 1 1 1 BMET001317 C6 C 13 16.9451 . . 4 . . . . . . . . . bmse001317 1 7 7 1 1 1 1 BMET001317 C7 C 13 16.9957 . . 4 . . . . . . . . . bmse001317 1 8 8 1 1 1 1 BMET001317 C8 C 13 32.775 . . 1 . . . . . . . . . bmse001317 1 9 9 1 1 1 1 BMET001317 C9 C 13 35.8869 . . 4 . . . . . . . . . bmse001317 1 10 10 1 1 1 1 BMET001317 C10 C 13 24.5741 . . 4 . . . . . . . . . bmse001317 1 11 11 1 1 1 1 BMET001317 C11 C 13 38.3808 . . 1 . . . . . . . . . bmse001317 1 12 12 1 1 1 1 BMET001317 C12 C 13 15.7505 . . 4 . . . . . . . . . bmse001317 1 13 13 1 1 1 1 BMET001317 C13 C 13 35.1198 . . 4 . . . . . . . . . bmse001317 1 14 14 1 1 1 1 BMET001317 C14 C 13 27.0301 . . 1 . . . . . . . . . bmse001317 1 15 15 1 1 1 1 BMET001317 C15 C 13 30.1592 . . 4 . . . . . . . . . bmse001317 1 16 16 1 1 1 1 BMET001317 C16 C 13 30.6079 . . 4 . . . . . . . . . bmse001317 1 17 17 1 1 1 1 BMET001317 C17 C 13 46.3735 . . 1 . . . . . . . . . bmse001317 1 18 18 1 1 1 1 BMET001317 C18 C 13 54.0792 . . 1 . . . . . . . . . bmse001317 1 19 19 1 1 1 1 BMET001317 C19 C 13 69.1678 . . 1 . . . . . . . . . bmse001317 1 20 20 1 1 1 1 BMET001317 C20 C 13 66.3767 . . 1 . . . . . . . . . bmse001317 1 21 21 1 1 1 1 BMET001317 C21 C 13 48.6782 . . 1 . . . . . . . . . bmse001317 1 22 22 1 1 1 1 BMET001317 C22 C 13 77.0216 . . 1 . . . . . . . . . bmse001317 1 23 23 1 1 1 1 BMET001317 C23 C 13 48.4469 . . 1 . . . . . . . . . bmse001317 1 24 24 1 1 1 1 BMET001317 C24 C 13 60.3854 . . 1 . . . . . . . . . bmse001317 1 25 25 1 1 1 1 BMET001317 C25 C 13 72.4818 . . 1 . . . . . . . . . bmse001317 1 26 26 1 1 1 1 BMET001317 C26 C 13 38.4134 . . 1 . . . . . . . . . bmse001317 1 27 27 1 1 1 1 BMET001317 C27 C 13 40.0887 . . 4 . . . . . . . . . bmse001317 1 28 28 1 1 1 1 BMET001317 C28 C 13 40.2294 . . 4 . . . . . . . . . bmse001317 1 29 29 1 1 1 1 BMET001317 C29 C 13 50.5886 . . 4 . . . . . . . . . bmse001317 1 30 30 1 1 1 1 BMET001317 C30 C 13 76.1885 . . 1 . . . . . . . . . bmse001317 1 31 35 1 1 1 1 BMET001317 H35 H 1 1.1158 . . 4 . . . . . . . . . bmse001317 1 32 36 1 1 1 1 BMET001317 H36 H 1 1.1158 . . 4 . . . . . . . . . bmse001317 1 33 37 1 1 1 1 BMET001317 H37 H 1 1.1158 . . 4 . . . . . . . . . bmse001317 1 34 38 1 1 1 1 BMET001317 H38 H 1 1.1923 . . 4 . . . . . . . . . bmse001317 1 35 39 1 1 1 1 BMET001317 H39 H 1 1.1923 . . 4 . . . . . . . . . bmse001317 1 36 40 1 1 1 1 BMET001317 H40 H 1 1.1923 . . 4 . . . . . . . . . bmse001317 1 37 41 1 1 1 1 BMET001317 H41 H 1 0.8388 . . 4 . . . . . . . . . bmse001317 1 38 42 1 1 1 1 BMET001317 H42 H 1 0.8388 . . 4 . . . . . . . . . bmse001317 1 39 43 1 1 1 1 BMET001317 H43 H 1 0.8388 . . 4 . . . . . . . . . bmse001317 1 40 44 1 1 1 1 BMET001317 H44 H 1 1.2187 . . 4 . . . . . . . . . bmse001317 1 41 45 1 1 1 1 BMET001317 H45 H 1 1.2187 . . 4 . . . . . . . . . bmse001317 1 42 46 1 1 1 1 BMET001317 H46 H 1 1.2187 . . 4 . . . . . . . . . bmse001317 1 43 47 1 1 1 1 BMET001317 H47 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 44 48 1 1 1 1 BMET001317 H48 H 1 0.9655 . . 4 . . . . . . . . . bmse001317 1 45 49 1 1 1 1 BMET001317 H49 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 46 50 1 1 1 1 BMET001317 H50 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 47 51 1 1 1 1 BMET001317 H51 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 48 52 1 1 1 1 BMET001317 H52 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 49 53 1 1 1 1 BMET001317 H53 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 50 54 1 1 1 1 BMET001317 H54 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 51 55 1 1 1 1 BMET001317 H55 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 52 56 1 1 1 1 BMET001317 H56 H 1 1.1132 . . 1 . . . . . . . . . bmse001317 1 53 57 1 1 1 1 BMET001317 H57 H 1 1.1132 . . 1 . . . . . . . . . bmse001317 1 54 58 1 1 1 1 BMET001317 H58 H 1 1.1132 . . 1 . . . . . . . . . bmse001317 1 55 59 1 1 1 1 BMET001317 H59 H 1 1.1844 . . 4 . . . . . . . . . bmse001317 1 56 60 1 1 1 1 BMET001317 H60 H 1 1.2978 . . 4 . . . . . . . . . bmse001317 1 57 61 1 1 1 1 BMET001317 H61 H 1 0.9364 . . 4 . . . . . . . . . bmse001317 1 58 62 1 1 1 1 BMET001317 H62 H 1 1.0208 . . 4 . . . . . . . . . bmse001317 1 59 63 1 1 1 1 BMET001317 H63 H 1 0.9285 . . 2 . . . . . . . . . bmse001317 1 60 64 1 1 1 1 BMET001317 H64 H 1 1.5511 . . 2 . . . . . . . . . bmse001317 1 61 65 1 1 1 1 BMET001317 H65 H 1 1.5168 . . 4 . . . . . . . . . bmse001317 1 62 66 1 1 1 1 BMET001317 H66 H 1 1.5194 . . 4 . . . . . . . . . bmse001317 1 63 67 1 1 1 1 BMET001317 H67 H 1 1.5379 . . 4 . . . . . . . . . bmse001317 1 64 68 1 1 1 1 BMET001317 H68 H 1 1.7463 . . 4 . . . . . . . . . bmse001317 1 65 69 1 1 1 1 BMET001317 H69 H 1 1.4561 . . 1 . . . . . . . . . bmse001317 1 66 70 1 1 1 1 BMET001317 H70 H 1 1.4561 . . 1 . . . . . . . . . bmse001317 1 67 71 1 1 1 1 BMET001317 H71 H 1 1.1844 . . 4 . . . . . . . . . bmse001317 1 68 72 1 1 1 1 BMET001317 H72 H 1 1.4508 . . 4 . . . . . . . . . bmse001317 1 69 73 1 1 1 1 BMET001317 H73 H 1 1.675 . . 4 . . . . . . . . . bmse001317 1 70 74 1 1 1 1 BMET001317 H74 H 1 1.7331 . . 4 . . . . . . . . . bmse001317 1 71 75 1 1 1 1 BMET001317 H75 H 1 1.3958 . . 2 . . . . . . . . . bmse001317 1 72 76 1 1 1 1 BMET001317 H76 H 1 1.4913 . . 2 . . . . . . . . . bmse001317 1 73 77 1 1 1 1 BMET001317 H77 H 1 1.8245 . . 1 . . . . . . . . . bmse001317 1 74 78 1 1 1 1 BMET001317 H78 H 1 3.3676 . . 1 . . . . . . . . . bmse001317 1 75 79 1 1 1 1 BMET001317 H79 H 1 3.8624 . . 1 . . . . . . . . . bmse001317 1 76 80 1 1 1 1 BMET001317 H80 H 1 1.3227 . . 1 . . . . . . . . . bmse001317 1 77 81 1 1 1 1 BMET001317 H81 H 1 2.9286 . . 1 . . . . . . . . . bmse001317 1 78 82 1 1 1 1 BMET001317 H82 H 1 1.4832 . . 1 . . . . . . . . . bmse001317 1 79 83 1 1 1 1 BMET001317 H83 H 1 0.764 . . 1 . . . . . . . . . bmse001317 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 bmse001317 1 1 2 bmse001317 1 2 3 bmse001317 1 2 4 bmse001317 1 3 5 bmse001317 1 3 6 bmse001317 1 3 7 bmse001317 1 4 9 bmse001317 1 4 12 bmse001317 1 4 13 bmse001317 1 5 10 bmse001317 1 5 15 bmse001317 1 5 16 bmse001317 1 6 27 bmse001317 1 6 28 bmse001317 1 6 29 bmse001317 1 7 31 bmse001317 1 7 32 bmse001317 1 7 33 bmse001317 1 7 34 bmse001317 1 7 35 bmse001317 1 7 36 bmse001317 1 8 37 bmse001317 1 8 38 bmse001317 1 8 39 bmse001317 1 8 40 bmse001317 1 8 41 bmse001317 1 8 42 bmse001317 1 9 43 bmse001317 1 9 44 bmse001317 1 9 45 bmse001317 1 9 46 bmse001317 1 9 47 bmse001317 1 9 48 bmse001317 1 9 49 bmse001317 1 9 50 bmse001317 1 9 51 bmse001317 1 10 55 bmse001317 1 10 56 bmse001317 1 10 61 bmse001317 1 10 62 bmse001317 1 10 63 bmse001317 1 10 64 bmse001317 1 11 57 bmse001317 1 11 58 bmse001317 1 11 67 bmse001317 1 11 68 bmse001317 1 11 69 bmse001317 1 11 70 bmse001317 1 12 59 bmse001317 1 12 60 bmse001317 1 13 71 bmse001317 1 13 72 bmse001317 1 stop_ save_