################################### # 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 bmse001332 _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 . bmse001332 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001332 1 3 '1D 13C' 1 $sample_1 . bmse001332 1 4 '1D DEPT90' 1 $sample_1 . bmse001332 1 5 '1D DEPT135' 1 $sample_1 . bmse001332 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001332 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001332 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001332 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001332 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001332 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 . . bmse001332 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 BMET001332 C1 C 13 24.9135 . . 1 . . . . . . . . . bmse001332 1 2 2 1 1 1 1 BMET001332 C2 C 13 63.698 . . 4 . . . . . . . . . bmse001332 1 3 3 1 1 1 1 BMET001332 C3 C 13 63.7596 . . 4 . . . . . . . . . bmse001332 1 4 4 1 1 1 1 BMET001332 C4 C 13 62.5448 . . 4 . . . . . . . . . bmse001332 1 5 5 1 1 1 1 BMET001332 C5 C 13 62.7605 . . 4 . . . . . . . . . bmse001332 1 6 6 1 1 1 1 BMET001332 C6 C 13 177.6813 . . 1 . . . . . . . . . bmse001332 1 7 7 1 1 1 1 BMET001332 C7 C 13 77.2792 . . 4 . . . . . . . . . bmse001332 1 8 8 1 1 1 1 BMET001332 C8 C 13 77.6173 . . 4 . . . . . . . . . bmse001332 1 9 9 1 1 1 1 BMET001332 C9 C 13 78.0848 . . 4 . . . . . . . . . bmse001332 1 10 10 1 1 1 1 BMET001332 C10 C 13 71.0666 . . 4 . . . . . . . . . bmse001332 1 11 11 1 1 1 1 BMET001332 C11 C 13 57.907 . . 1 . . . . . . . . . bmse001332 1 12 12 1 1 1 1 BMET001332 C12 C 13 71.2618 . . 4 . . . . . . . . . bmse001332 1 13 13 1 1 1 1 BMET001332 C13 C 13 72.7022 . . 4 . . . . . . . . . bmse001332 1 14 14 1 1 1 1 BMET001332 C14 C 13 72.8508 . . 4 . . . . . . . . . bmse001332 1 15 15 1 1 1 1 BMET001332 C15 C 13 73.6902 . . 4 . . . . . . . . . bmse001332 1 16 16 1 1 1 1 BMET001332 C16 C 13 74.8916 . . 4 . . . . . . . . . bmse001332 1 17 17 1 1 1 1 BMET001332 C17 C 13 75.2122 . . 4 . . . . . . . . . bmse001332 1 18 18 1 1 1 1 BMET001332 C18 C 13 76.5022 . . 4 . . . . . . . . . bmse001332 1 19 19 1 1 1 1 BMET001332 C19 C 13 77.0674 . . 4 . . . . . . . . . bmse001332 1 20 20 1 1 1 1 BMET001332 C20 C 13 80.807 . . 4 . . . . . . . . . bmse001332 1 21 21 1 1 1 1 BMET001332 C21 C 13 80.9261 . . 4 . . . . . . . . . bmse001332 1 22 22 1 1 1 1 BMET001332 C22 C 13 84.7888 . . 1 . . . . . . . . . bmse001332 1 23 23 1 1 1 1 BMET001332 C23 C 13 98.4712 . . 1 . . . . . . . . . bmse001332 1 24 24 1 1 1 1 BMET001332 C24 C 13 105.5254 . . 4 . . . . . . . . . bmse001332 1 25 25 1 1 1 1 BMET001332 C25 C 13 105.5822 . . 4 . . . . . . . . . bmse001332 1 26 26 1 1 1 1 BMET001332 C26 C 13 105.6494 . . 4 . . . . . . . . . bmse001332 1 27 49 1 1 1 1 BMET001332 H49 H 1 2.03 . . 1 . . . . . . . . . bmse001332 1 28 50 1 1 1 1 BMET001332 H50 H 1 2.03 . . 1 . . . . . . . . . bmse001332 1 29 51 1 1 1 1 BMET001332 H51 H 1 2.03 . . 1 . . . . . . . . . bmse001332 1 30 52 1 1 1 1 BMET001332 H52 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 31 53 1 1 1 1 BMET001332 H53 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 32 54 1 1 1 1 BMET001332 H54 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 33 55 1 1 1 1 BMET001332 H55 H 1 3.7493 . . 1 . . . . . . . . . bmse001332 1 34 56 1 1 1 1 BMET001332 H56 H 1 3.7892 . . 4 . . . . . . . . . bmse001332 1 35 57 1 1 1 1 BMET001332 H57 H 1 3.8523 . . 4 . . . . . . . . . bmse001332 1 36 58 1 1 1 1 BMET001332 H58 H 1 3.9486 . . 4 . . . . . . . . . bmse001332 1 37 59 1 1 1 1 BMET001332 H59 H 1 3.7892 . . 4 . . . . . . . . . bmse001332 1 38 60 1 1 1 1 BMET001332 H60 H 1 3.2844 . . 4 . . . . . . . . . bmse001332 1 39 61 1 1 1 1 BMET001332 H61 H 1 3.5401 . . 4 . . . . . . . . . bmse001332 1 40 62 1 1 1 1 BMET001332 H62 H 1 3.5833 . . 4 . . . . . . . . . bmse001332 1 41 63 1 1 1 1 BMET001332 H63 H 1 3.5866 . . 4 . . . . . . . . . bmse001332 1 42 64 1 1 1 1 BMET001332 H64 H 1 3.7991 . . 1 . . . . . . . . . bmse001332 1 43 65 1 1 1 1 BMET001332 H65 H 1 3.6364 . . 4 . . . . . . . . . bmse001332 1 44 66 1 1 1 1 BMET001332 H66 H 1 3.663 . . 4 . . . . . . . . . bmse001332 1 45 67 1 1 1 1 BMET001332 H67 H 1 3.7294 . . 4 . . . . . . . . . bmse001332 1 46 68 1 1 1 1 BMET001332 H68 H 1 3.7427 . . 4 . . . . . . . . . bmse001332 1 47 69 1 1 1 1 BMET001332 H69 H 1 3.8191 . . 4 . . . . . . . . . bmse001332 1 48 70 1 1 1 1 BMET001332 H70 H 1 3.9253 . . 4 . . . . . . . . . bmse001332 1 49 71 1 1 1 1 BMET001332 H71 H 1 3.9419 . . 4 . . . . . . . . . bmse001332 1 50 72 1 1 1 1 BMET001332 H72 H 1 4.1611 . . 4 . . . . . . . . . bmse001332 1 51 73 1 1 1 1 BMET001332 H73 H 1 3.6331 . . 4 . . . . . . . . . bmse001332 1 52 74 1 1 1 1 BMET001332 H74 H 1 3.7327 . . 4 . . . . . . . . . bmse001332 1 53 75 1 1 1 1 BMET001332 H75 H 1 3.7228 . . 1 . . . . . . . . . bmse001332 1 54 76 1 1 1 1 BMET001332 H76 H 1 4.6575 . . 1 . . . . . . . . . bmse001332 1 55 77 1 1 1 1 BMET001332 H77 H 1 4.4434 . . 4 . . . . . . . . . bmse001332 1 56 78 1 1 1 1 BMET001332 H78 H 1 4.4795 . . 4 . . . . . . . . . bmse001332 1 57 79 1 1 1 1 BMET001332 H79 H 1 4.7035 . . 4 . . . . . . . . . bmse001332 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 2 bmse001332 1 1 3 bmse001332 1 2 4 bmse001332 1 2 5 bmse001332 1 3 7 bmse001332 1 3 8 bmse001332 1 3 9 bmse001332 1 3 10 bmse001332 1 3 12 bmse001332 1 3 13 bmse001332 1 3 14 bmse001332 1 3 15 bmse001332 1 3 16 bmse001332 1 3 17 bmse001332 1 3 18 bmse001332 1 3 19 bmse001332 1 4 20 bmse001332 1 4 21 bmse001332 1 5 24 bmse001332 1 5 25 bmse001332 1 5 26 bmse001332 1 6 34 bmse001332 1 6 35 bmse001332 1 6 36 bmse001332 1 6 37 bmse001332 1 7 38 bmse001332 1 7 39 bmse001332 1 7 40 bmse001332 1 7 41 bmse001332 1 7 43 bmse001332 1 7 44 bmse001332 1 7 45 bmse001332 1 7 46 bmse001332 1 7 47 bmse001332 1 7 48 bmse001332 1 7 49 bmse001332 1 7 50 bmse001332 1 8 51 bmse001332 1 8 52 bmse001332 1 9 55 bmse001332 1 9 56 bmse001332 1 9 57 bmse001332 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 bmse001332 _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 . bmse001332 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001332 2 13 '1D 13C' 2 $sample_2 . bmse001332 2 14 '1D DEPT90' 2 $sample_2 . bmse001332 2 15 '1D DEPT135' 2 $sample_2 . bmse001332 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001332 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001332 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001332 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001332 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001332 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 . . bmse001332 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 BMET001332 C1 C 13 23.2364 . . 1 . . . . . . . . . bmse001332 2 2 2 1 1 1 1 BMET001332 C2 C 13 60.3644 . . 4 . . . . . . . . . bmse001332 2 3 3 1 1 1 1 BMET001332 C3 C 13 60.4766 . . 4 . . . . . . . . . bmse001332 2 4 4 1 1 1 1 BMET001332 C4 C 13 60.5446 . . 4 . . . . . . . . . bmse001332 2 5 5 1 1 1 1 BMET001332 C5 C 13 60.3644 . . 4 . . . . . . . . . bmse001332 2 6 6 1 1 1 1 BMET001332 C6 C 13 169.5977 . . 1 . . . . . . . . . bmse001332 2 7 7 1 1 1 1 BMET001332 C7 C 13 74.8701 . . 4 . . . . . . . . . bmse001332 2 8 8 1 1 1 1 BMET001332 C8 C 13 75.2439 . . 4 . . . . . . . . . bmse001332 2 9 9 1 1 1 1 BMET001332 C9 C 13 75.6076 . . 4 . . . . . . . . . bmse001332 2 10 10 1 1 1 1 BMET001332 C10 C 13 67.3347 . . 4 . . . . . . . . . bmse001332 2 11 11 1 1 1 1 BMET001332 C11 C 13 55.5137 . . 1 . . . . . . . . . bmse001332 2 12 12 1 1 1 1 BMET001332 C12 C 13 68.2243 . . 4 . . . . . . . . . bmse001332 2 13 13 1 1 1 1 BMET001332 C13 C 13 69.5829 . . 4 . . . . . . . . . bmse001332 2 14 14 1 1 1 1 BMET001332 C14 C 13 69.7994 . . 4 . . . . . . . . . bmse001332 2 15 15 1 1 1 1 BMET001332 C15 C 13 70.6023 . . 4 . . . . . . . . . bmse001332 2 16 16 1 1 1 1 BMET001332 C16 C 13 71.355 . . 4 . . . . . . . . . bmse001332 2 17 17 1 1 1 1 BMET001332 C17 C 13 72.1361 . . 4 . . . . . . . . . bmse001332 2 18 18 1 1 1 1 BMET001332 C18 C 13 73.2266 . . 4 . . . . . . . . . bmse001332 2 19 19 1 1 1 1 BMET001332 C19 C 13 74.7118 . . 4 . . . . . . . . . bmse001332 2 20 20 1 1 1 1 BMET001332 C20 C 13 81.4366 . . 4 . . . . . . . . . bmse001332 2 21 21 1 1 1 1 BMET001332 C21 C 13 81.9595 . . 4 . . . . . . . . . bmse001332 2 22 22 1 1 1 1 BMET001332 C22 C 13 82.0169 . . 1 . . . . . . . . . bmse001332 2 23 23 1 1 1 1 BMET001332 C23 C 13 92.0609 . . 1 . . . . . . . . . bmse001332 2 24 24 1 1 1 1 BMET001332 C24 C 13 102.1396 . . 4 . . . . . . . . . bmse001332 2 25 25 1 1 1 1 BMET001332 C25 C 13 103.6014 . . 4 . . . . . . . . . bmse001332 2 26 26 1 1 1 1 BMET001332 C26 C 13 104.0979 . . 4 . . . . . . . . . bmse001332 2 27 49 1 1 1 1 BMET001332 H49 H 1 1.8012 . . 1 . . . . . . . . . bmse001332 2 28 50 1 1 1 1 BMET001332 H50 H 1 1.8012 . . 1 . . . . . . . . . bmse001332 2 29 51 1 1 1 1 BMET001332 H51 H 1 1.8012 . . 1 . . . . . . . . . bmse001332 2 30 52 1 1 1 1 BMET001332 H52 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 31 53 1 1 1 1 BMET001332 H53 H 1 3.4921 . . 4 . . . . . . . . . bmse001332 2 32 54 1 1 1 1 BMET001332 H54 H 1 3.6308 . . 4 . . . . . . . . . bmse001332 2 33 55 1 1 1 1 BMET001332 H55 H 1 3.7437 . . 4 . . . . . . . . . bmse001332 2 34 56 1 1 1 1 BMET001332 H56 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 35 57 1 1 1 1 BMET001332 H57 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 36 58 1 1 1 1 BMET001332 H58 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 37 59 1 1 1 1 BMET001332 H59 H 1 3.4895 . . 4 . . . . . . . . . bmse001332 2 38 60 1 1 1 1 BMET001332 H60 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 39 61 1 1 1 1 BMET001332 H61 H 1 3.2766 . . 4 . . . . . . . . . bmse001332 2 40 62 1 1 1 1 BMET001332 H62 H 1 3.2805 . . 4 . . . . . . . . . bmse001332 2 41 63 1 1 1 1 BMET001332 H63 H 1 3.3001 . . 4 . . . . . . . . . bmse001332 2 42 64 1 1 1 1 BMET001332 H64 H 1 3.4253 . . 1 . . . . . . . . . bmse001332 2 43 65 1 1 1 1 BMET001332 H65 H 1 3.4255 . . 4 . . . . . . . . . bmse001332 2 44 66 1 1 1 1 BMET001332 H66 H 1 3.4646 . . 4 . . . . . . . . . bmse001332 2 45 67 1 1 1 1 BMET001332 H67 H 1 3.5293 . . 4 . . . . . . . . . bmse001332 2 46 68 1 1 1 1 BMET001332 H68 H 1 3.5508 . . 4 . . . . . . . . . bmse001332 2 47 69 1 1 1 1 BMET001332 H69 H 1 3.5959 . . 4 . . . . . . . . . bmse001332 2 48 70 1 1 1 1 BMET001332 H70 H 1 3.7016 . . 4 . . . . . . . . . bmse001332 2 49 71 1 1 1 1 BMET001332 H71 H 1 3.8328 . . 4 . . . . . . . . . bmse001332 2 50 72 1 1 1 1 BMET001332 H72 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 51 73 1 1 1 1 BMET001332 H73 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 52 74 1 1 1 1 BMET001332 H74 H 1 3.1669 . . 4 . . . . . . . . . bmse001332 2 53 75 1 1 1 1 BMET001332 H75 H 1 3.4313 . . 1 . . . . . . . . . bmse001332 2 54 76 1 1 1 1 BMET001332 H76 H 1 4.8901 . . 1 . . . . . . . . . bmse001332 2 55 77 1 1 1 1 BMET001332 H77 H 1 4.1914 . . 4 . . . . . . . . . bmse001332 2 56 78 1 1 1 1 BMET001332 H78 H 1 4.2198 . . 4 . . . . . . . . . bmse001332 2 57 79 1 1 1 1 BMET001332 H79 H 1 4.6466 . . 4 . . . . . . . . . bmse001332 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 2 bmse001332 2 1 3 bmse001332 2 1 4 bmse001332 2 1 5 bmse001332 2 2 7 bmse001332 2 2 8 bmse001332 2 2 9 bmse001332 2 2 10 bmse001332 2 2 12 bmse001332 2 2 13 bmse001332 2 2 14 bmse001332 2 2 15 bmse001332 2 2 16 bmse001332 2 2 17 bmse001332 2 2 18 bmse001332 2 2 19 bmse001332 2 3 20 bmse001332 2 3 21 bmse001332 2 4 24 bmse001332 2 4 25 bmse001332 2 4 26 bmse001332 2 5 30 bmse001332 2 5 31 bmse001332 2 5 32 bmse001332 2 5 33 bmse001332 2 5 34 bmse001332 2 5 35 bmse001332 2 5 36 bmse001332 2 5 37 bmse001332 2 6 38 bmse001332 2 6 39 bmse001332 2 6 40 bmse001332 2 6 41 bmse001332 2 6 43 bmse001332 2 6 44 bmse001332 2 6 45 bmse001332 2 6 46 bmse001332 2 6 47 bmse001332 2 6 48 bmse001332 2 6 49 bmse001332 2 6 50 bmse001332 2 6 51 bmse001332 2 6 52 bmse001332 2 7 55 bmse001332 2 7 56 bmse001332 2 7 57 bmse001332 2 stop_ save_