################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_1 _Assigned_chem_shift_list.Entry_ID bmse001328 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_DSS _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 . bmse001328 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001328 1 3 '1D 13C' 1 $sample_1 . bmse001328 1 4 '1D DEPT90' 1 $sample_1 . bmse001328 1 5 '1D DEPT135' 1 $sample_1 . bmse001328 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001328 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001328 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001328 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001328 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001328 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 . . bmse001328 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 BMET001328 C1 C 13 18.0073 . . 1 . . . . . . . . . bmse001328 1 2 2 1 1 1 1 BMET001328 C2 C 13 24.8654 . . 1 . . . . . . . . . bmse001328 1 3 3 1 1 1 1 BMET001328 C3 C 13 62.7536 . . 4 . . . . . . . . . bmse001328 1 4 4 1 1 1 1 BMET001328 C4 C 13 63.089 . . 4 . . . . . . . . . bmse001328 1 5 5 1 1 1 1 BMET001328 C5 C 13 63.6957 . . 4 . . . . . . . . . bmse001328 1 6 6 1 1 1 1 BMET001328 C6 C 13 63.8654 . . 4 . . . . . . . . . bmse001328 1 7 7 1 1 1 1 BMET001328 C7 C 13 69.2153 . . 1 . . . . . . . . . bmse001328 1 8 8 1 1 1 1 BMET001328 C8 C 13 177.0211 . . 1 . . . . . . . . . bmse001328 1 9 9 1 1 1 1 BMET001328 C9 C 13 77.785 . . 4 . . . . . . . . . bmse001328 1 10 10 1 1 1 1 BMET001328 C10 C 13 70.7616 . . 4 . . . . . . . . . bmse001328 1 11 11 1 1 1 1 BMET001328 C11 C 13 71.202 . . 4 . . . . . . . . . bmse001328 1 12 12 1 1 1 1 BMET001328 C12 C 13 71.3387 . . 4 . . . . . . . . . bmse001328 1 13 13 1 1 1 1 BMET001328 C13 C 13 57.7166 . . 1 . . . . . . . . . bmse001328 1 14 14 1 1 1 1 BMET001328 C14 C 13 71.8359 . . 4 . . . . . . . . . bmse001328 1 15 15 1 1 1 1 BMET001328 C15 C 13 72.1408 . . 4 . . . . . . . . . bmse001328 1 16 16 1 1 1 1 BMET001328 C16 C 13 72.9497 . . 4 . . . . . . . . . bmse001328 1 17 17 1 1 1 1 BMET001328 C17 C 13 73.8428 . . 4 . . . . . . . . . bmse001328 1 18 18 1 1 1 1 BMET001328 C18 C 13 74.0935 . . 4 . . . . . . . . . bmse001328 1 19 19 1 1 1 1 BMET001328 C19 C 13 74.5895 . . 4 . . . . . . . . . bmse001328 1 20 20 1 1 1 1 BMET001328 C20 C 13 76.1792 . . 4 . . . . . . . . . bmse001328 1 21 21 1 1 1 1 BMET001328 C21 C 13 76.5052 . . 4 . . . . . . . . . bmse001328 1 22 22 1 1 1 1 BMET001328 C22 C 13 77.0442 . . 4 . . . . . . . . . bmse001328 1 23 23 1 1 1 1 BMET001328 C23 C 13 77.5507 . . 4 . . . . . . . . . bmse001328 1 24 24 1 1 1 1 BMET001328 C24 C 13 80.7917 . . 4 . . . . . . . . . bmse001328 1 25 25 1 1 1 1 BMET001328 C25 C 13 84.2833 . . 4 . . . . . . . . . bmse001328 1 26 26 1 1 1 1 BMET001328 C26 C 13 79.4178 . . 4 . . . . . . . . . bmse001328 1 27 27 1 1 1 1 BMET001328 C27 C 13 79.8301 . . 4 . . . . . . . . . bmse001328 1 28 28 1 1 1 1 BMET001328 C28 C 13 98.4645 . . 1 . . . . . . . . . bmse001328 1 29 29 1 1 1 1 BMET001328 C29 C 13 102.2589 . . 4 . . . . . . . . . bmse001328 1 30 30 1 1 1 1 BMET001328 C30 C 13 102.983 . . 4 . . . . . . . . . bmse001328 1 31 31 1 1 1 1 BMET001328 C31 C 13 105.6717 . . 4 . . . . . . . . . bmse001328 1 32 32 1 1 1 1 BMET001328 C32 C 13 105.9834 . . 4 . . . . . . . . . bmse001328 1 33 59 1 1 1 1 BMET001328 H59 H 1 1.2257 . . 1 . . . . . . . . . bmse001328 1 34 60 1 1 1 1 BMET001328 H60 H 1 1.2257 . . 1 . . . . . . . . . bmse001328 1 35 61 1 1 1 1 BMET001328 H61 H 1 1.2257 . . 1 . . . . . . . . . bmse001328 1 36 62 1 1 1 1 BMET001328 H62 H 1 2.0429 . . 1 . . . . . . . . . bmse001328 1 37 63 1 1 1 1 BMET001328 H63 H 1 2.0429 . . 1 . . . . . . . . . bmse001328 1 38 64 1 1 1 1 BMET001328 H64 H 1 2.0429 . . 1 . . . . . . . . . bmse001328 1 39 65 1 1 1 1 BMET001328 H65 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 40 66 1 1 1 1 BMET001328 H66 H 1 3.7853 . . 4 . . . . . . . . . bmse001328 1 41 67 1 1 1 1 BMET001328 H67 H 1 3.8334 . . 4 . . . . . . . . . bmse001328 1 42 68 1 1 1 1 BMET001328 H68 H 1 3.9295 . . 4 . . . . . . . . . bmse001328 1 43 69 1 1 1 1 BMET001328 H69 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 44 70 1 1 1 1 BMET001328 H70 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 45 71 1 1 1 1 BMET001328 H71 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 46 72 1 1 1 1 BMET001328 H72 H 1 3.7373 . . 4 . . . . . . . . . bmse001328 1 47 73 1 1 1 1 BMET001328 H73 H 1 4.286 . . 1 . . . . . . . . . bmse001328 1 48 74 1 1 1 1 BMET001328 H74 H 1 3.2766 . . 4 . . . . . . . . . bmse001328 1 49 75 1 1 1 1 BMET001328 H75 H 1 3.4969 . . 4 . . . . . . . . . bmse001328 1 50 76 1 1 1 1 BMET001328 H76 H 1 3.517 . . 4 . . . . . . . . . bmse001328 1 51 77 1 1 1 1 BMET001328 H77 H 1 3.545 . . 4 . . . . . . . . . bmse001328 1 52 78 1 1 1 1 BMET001328 H78 H 1 3.8054 . . 1 . . . . . . . . . bmse001328 1 53 79 1 1 1 1 BMET001328 H79 H 1 3.569 . . 4 . . . . . . . . . bmse001328 1 54 80 1 1 1 1 BMET001328 H80 H 1 3.6451 . . 4 . . . . . . . . . bmse001328 1 55 81 1 1 1 1 BMET001328 H81 H 1 3.6932 . . 4 . . . . . . . . . bmse001328 1 56 82 1 1 1 1 BMET001328 H82 H 1 3.7172 . . 4 . . . . . . . . . bmse001328 1 57 83 1 1 1 1 BMET001328 H83 H 1 3.7573 . . 4 . . . . . . . . . bmse001328 1 58 84 1 1 1 1 BMET001328 H84 H 1 3.8134 . . 4 . . . . . . . . . bmse001328 1 59 85 1 1 1 1 BMET001328 H85 H 1 3.8334 . . 4 . . . . . . . . . bmse001328 1 60 86 1 1 1 1 BMET001328 H86 H 1 3.8695 . . 4 . . . . . . . . . bmse001328 1 61 87 1 1 1 1 BMET001328 H87 H 1 3.9335 . . 4 . . . . . . . . . bmse001328 1 62 88 1 1 1 1 BMET001328 H88 H 1 4.1338 . . 4 . . . . . . . . . bmse001328 1 63 89 1 1 1 1 BMET001328 H89 H 1 3.6411 . . 4 . . . . . . . . . bmse001328 1 64 90 1 1 1 1 BMET001328 H90 H 1 3.7212 . . 4 . . . . . . . . . bmse001328 1 65 91 1 1 1 1 BMET001328 H91 H 1 3.577 . . 4 . . . . . . . . . bmse001328 1 66 92 1 1 1 1 BMET001328 H92 H 1 3.9816 . . 4 . . . . . . . . . bmse001328 1 67 93 1 1 1 1 BMET001328 H93 H 1 4.6488 . . 1 . . . . . . . . . bmse001328 1 68 94 1 1 1 1 BMET001328 H94 H 1 4.6347 . . 4 . . . . . . . . . bmse001328 1 69 95 1 1 1 1 BMET001328 H95 H 1 5.1759 . . 4 . . . . . . . . . bmse001328 1 70 96 1 1 1 1 BMET001328 H96 H 1 4.4188 . . 4 . . . . . . . . . bmse001328 1 71 97 1 1 1 1 BMET001328 H97 H 1 4.6179 . . 4 . . . . . . . . . bmse001328 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 3 bmse001328 1 1 4 bmse001328 1 1 5 bmse001328 1 1 6 bmse001328 1 2 9 bmse001328 1 2 10 bmse001328 1 2 11 bmse001328 1 2 12 bmse001328 1 2 14 bmse001328 1 2 15 bmse001328 1 2 16 bmse001328 1 2 17 bmse001328 1 2 18 bmse001328 1 2 19 bmse001328 1 2 20 bmse001328 1 2 21 bmse001328 1 2 22 bmse001328 1 2 23 bmse001328 1 3 24 bmse001328 1 3 25 bmse001328 1 4 26 bmse001328 1 4 27 bmse001328 1 5 29 bmse001328 1 5 30 bmse001328 1 6 31 bmse001328 1 6 32 bmse001328 1 7 39 bmse001328 1 7 40 bmse001328 1 7 41 bmse001328 1 7 42 bmse001328 1 7 43 bmse001328 1 7 44 bmse001328 1 7 45 bmse001328 1 7 46 bmse001328 1 8 48 bmse001328 1 8 49 bmse001328 1 8 50 bmse001328 1 8 51 bmse001328 1 8 53 bmse001328 1 8 54 bmse001328 1 8 55 bmse001328 1 8 56 bmse001328 1 8 57 bmse001328 1 8 58 bmse001328 1 8 59 bmse001328 1 8 60 bmse001328 1 8 61 bmse001328 1 8 62 bmse001328 1 9 63 bmse001328 1 9 64 bmse001328 1 10 65 bmse001328 1 10 66 bmse001328 1 11 68 bmse001328 1 11 69 bmse001328 1 12 70 bmse001328 1 12 71 bmse001328 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_2 _Assigned_chem_shift_list.Entry_ID bmse001328 _Assigned_chem_shift_list.ID 2 _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_reference_TMS _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 11 '1D 1H' 2 $sample_2 . bmse001328 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001328 2 13 '1D 13C' 2 $sample_2 . bmse001328 2 14 '1D DEPT90' 2 $sample_2 . bmse001328 2 15 '1D DEPT135' 2 $sample_2 . bmse001328 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001328 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001328 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001328 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001328 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001328 2 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 . . bmse001328 2 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 BMET001328 C1 C 13 16.4976 . . 1 . . . . . . . . . bmse001328 2 2 2 1 1 1 1 BMET001328 C2 C 13 23.2557 . . 1 . . . . . . . . . bmse001328 2 3 3 1 1 1 1 BMET001328 C3 C 13 60.343 . . 4 . . . . . . . . . bmse001328 2 4 4 1 1 1 1 BMET001328 C4 C 13 60.531 . . 4 . . . . . . . . . bmse001328 2 5 5 1 1 1 1 BMET001328 C5 C 13 60.5993 . . 4 . . . . . . . . . bmse001328 2 6 6 1 1 1 1 BMET001328 C6 C 13 60.7986 . . 4 . . . . . . . . . bmse001328 2 7 7 1 1 1 1 BMET001328 C7 C 13 66.015 . . 1 . . . . . . . . . bmse001328 2 8 8 1 1 1 1 BMET001328 C8 C 13 170.1884 . . 1 . . . . . . . . . bmse001328 2 9 9 1 1 1 1 BMET001328 C9 C 13 76.5217 . . 4 . . . . . . . . . bmse001328 2 10 10 1 1 1 1 BMET001328 C10 C 13 67.1021 . . 4 . . . . . . . . . bmse001328 2 11 11 1 1 1 1 BMET001328 C11 C 13 68.2563 . . 4 . . . . . . . . . bmse001328 2 12 12 1 1 1 1 BMET001328 C12 C 13 68.7173 . . 4 . . . . . . . . . bmse001328 2 13 13 1 1 1 1 BMET001328 C13 C 13 54.8854 . . 1 . . . . . . . . . bmse001328 2 14 14 1 1 1 1 BMET001328 C14 C 13 69.6499 . . 4 . . . . . . . . . bmse001328 2 15 15 1 1 1 1 BMET001328 C15 C 13 71.3585 . . 4 . . . . . . . . . bmse001328 2 16 16 1 1 1 1 BMET001328 C16 C 13 71.486 . . 4 . . . . . . . . . bmse001328 2 17 17 1 1 1 1 BMET001328 C17 C 13 72.122 . . 4 . . . . . . . . . bmse001328 2 18 18 1 1 1 1 BMET001328 C18 C 13 74.0495 . . 4 . . . . . . . . . bmse001328 2 19 19 1 1 1 1 BMET001328 C19 C 13 74.6869 . . 4 . . . . . . . . . bmse001328 2 20 20 1 1 1 1 BMET001328 C20 C 13 74.9849 . . 4 . . . . . . . . . bmse001328 2 21 21 1 1 1 1 BMET001328 C21 C 13 75.1499 . . 4 . . . . . . . . . bmse001328 2 22 22 1 1 1 1 BMET001328 C22 C 13 75.6491 . . 4 . . . . . . . . . bmse001328 2 23 23 1 1 1 1 BMET001328 C23 C 13 76.2111 . . 4 . . . . . . . . . bmse001328 2 24 24 1 1 1 1 BMET001328 C24 C 13 81.3372 . . 4 . . . . . . . . . bmse001328 2 25 25 1 1 1 1 BMET001328 C25 C 13 81.7669 . . 4 . . . . . . . . . bmse001328 2 26 26 1 1 1 1 BMET001328 C26 C 13 80.2937 . . 4 . . . . . . . . . bmse001328 2 27 27 1 1 1 1 BMET001328 C27 C 13 80.9906 . . 4 . . . . . . . . . bmse001328 2 28 28 1 1 1 1 BMET001328 C28 C 13 96.6538 . . 1 . . . . . . . . . bmse001328 2 29 29 1 1 1 1 BMET001328 C29 C 13 100.67 . . 4 . . . . . . . . . bmse001328 2 30 30 1 1 1 1 BMET001328 C30 C 13 99.8199 . . 4 . . . . . . . . . bmse001328 2 31 31 1 1 1 1 BMET001328 C31 C 13 102.595 . . 4 . . . . . . . . . bmse001328 2 32 32 1 1 1 1 BMET001328 C32 C 13 103.3543 . . 4 . . . . . . . . . bmse001328 2 33 59 1 1 1 1 BMET001328 H59 H 1 1.0316 . . 1 . . . . . . . . . bmse001328 2 34 60 1 1 1 1 BMET001328 H60 H 1 1.0316 . . 1 . . . . . . . . . bmse001328 2 35 61 1 1 1 1 BMET001328 H61 H 1 1.0316 . . 1 . . . . . . . . . bmse001328 2 36 62 1 1 1 1 BMET001328 H62 H 1 1.8155 . . 1 . . . . . . . . . bmse001328 2 37 63 1 1 1 1 BMET001328 H63 H 1 1.8155 . . 1 . . . . . . . . . bmse001328 2 38 64 1 1 1 1 BMET001328 H64 H 1 1.8155 . . 1 . . . . . . . . . bmse001328 2 39 65 1 1 1 1 BMET001328 H65 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 40 66 1 1 1 1 BMET001328 H66 H 1 3.6338 . . 4 . . . . . . . . . bmse001328 2 41 67 1 1 1 1 BMET001328 H67 H 1 3.6497 . . 4 . . . . . . . . . bmse001328 2 42 68 1 1 1 1 BMET001328 H68 H 1 3.7212 . . 4 . . . . . . . . . bmse001328 2 43 69 1 1 1 1 BMET001328 H69 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 44 70 1 1 1 1 BMET001328 H70 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 45 71 1 1 1 1 BMET001328 H71 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 46 72 1 1 1 1 BMET001328 H72 H 1 3.4929 . . 4 . . . . . . . . . bmse001328 2 47 73 1 1 1 1 BMET001328 H73 H 1 4.0443 . . 1 . . . . . . . . . bmse001328 2 48 74 1 1 1 1 BMET001328 H74 H 1 2.9535 . . 4 . . . . . . . . . bmse001328 2 49 75 1 1 1 1 BMET001328 H75 H 1 3.1384 . . 4 . . . . . . . . . bmse001328 2 50 76 1 1 1 1 BMET001328 H76 H 1 3.1725 . . 4 . . . . . . . . . bmse001328 2 51 77 1 1 1 1 BMET001328 H77 H 1 3.2703 . . 4 . . . . . . . . . bmse001328 2 52 78 1 1 1 1 BMET001328 H78 H 1 3.4611 . . 1 . . . . . . . . . bmse001328 2 53 79 1 1 1 1 BMET001328 H79 H 1 3.4042 . . 4 . . . . . . . . . bmse001328 2 54 80 1 1 1 1 BMET001328 H80 H 1 3.4106 . . 4 . . . . . . . . . bmse001328 2 55 81 1 1 1 1 BMET001328 H81 H 1 3.4723 . . 4 . . . . . . . . . bmse001328 2 56 82 1 1 1 1 BMET001328 H82 H 1 3.4893 . . 4 . . . . . . . . . bmse001328 2 57 83 1 1 1 1 BMET001328 H83 H 1 3.4935 . . 4 . . . . . . . . . bmse001328 2 58 84 1 1 1 1 BMET001328 H84 H 1 3.5042 . . 4 . . . . . . . . . bmse001328 2 59 85 1 1 1 1 BMET001328 H85 H 1 3.551 . . 4 . . . . . . . . . bmse001328 2 60 86 1 1 1 1 BMET001328 H86 H 1 3.6254 . . 4 . . . . . . . . . bmse001328 2 61 87 1 1 1 1 BMET001328 H87 H 1 3.6998 . . 4 . . . . . . . . . bmse001328 2 62 88 1 1 1 1 BMET001328 H88 H 1 3.8189 . . 4 . . . . . . . . . bmse001328 2 63 89 1 1 1 1 BMET001328 H89 H 1 3.2724 . . 4 . . . . . . . . . bmse001328 2 64 90 1 1 1 1 BMET001328 H90 H 1 3.4383 . . 4 . . . . . . . . . bmse001328 2 65 91 1 1 1 1 BMET001328 H91 H 1 3.2848 . . 4 . . . . . . . . . bmse001328 2 66 92 1 1 1 1 BMET001328 H92 H 1 3.7806 . . 4 . . . . . . . . . bmse001328 2 67 93 1 1 1 1 BMET001328 H93 H 1 4.3245 . . 1 . . . . . . . . . bmse001328 2 68 94 1 1 1 1 BMET001328 H94 H 1 4.4314 . . 4 . . . . . . . . . bmse001328 2 69 95 1 1 1 1 BMET001328 H95 H 1 4.9739 . . 4 . . . . . . . . . bmse001328 2 70 96 1 1 1 1 BMET001328 H96 H 1 4.2473 . . 4 . . . . . . . . . bmse001328 2 71 97 1 1 1 1 BMET001328 H97 H 1 4.576 . . 4 . . . . . . . . . bmse001328 2 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 3 bmse001328 2 1 4 bmse001328 2 1 5 bmse001328 2 1 6 bmse001328 2 2 9 bmse001328 2 2 10 bmse001328 2 2 11 bmse001328 2 2 12 bmse001328 2 2 14 bmse001328 2 2 15 bmse001328 2 2 16 bmse001328 2 2 17 bmse001328 2 2 18 bmse001328 2 2 19 bmse001328 2 2 20 bmse001328 2 2 21 bmse001328 2 2 22 bmse001328 2 2 23 bmse001328 2 3 24 bmse001328 2 3 25 bmse001328 2 4 26 bmse001328 2 4 27 bmse001328 2 5 29 bmse001328 2 5 30 bmse001328 2 6 31 bmse001328 2 6 32 bmse001328 2 7 39 bmse001328 2 7 40 bmse001328 2 7 41 bmse001328 2 7 42 bmse001328 2 7 43 bmse001328 2 7 44 bmse001328 2 7 45 bmse001328 2 7 46 bmse001328 2 8 48 bmse001328 2 8 49 bmse001328 2 8 50 bmse001328 2 8 51 bmse001328 2 8 53 bmse001328 2 8 54 bmse001328 2 8 55 bmse001328 2 8 56 bmse001328 2 8 57 bmse001328 2 8 58 bmse001328 2 8 59 bmse001328 2 8 60 bmse001328 2 8 61 bmse001328 2 8 62 bmse001328 2 9 63 bmse001328 2 9 64 bmse001328 2 10 65 bmse001328 2 10 66 bmse001328 2 11 68 bmse001328 2 11 69 bmse001328 2 12 70 bmse001328 2 12 71 bmse001328 2 stop_ save_