################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010151 _Assigned_chem_shift_list.ID 1 _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_1 _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 13C' 1 $sample_1 . bmse010151 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 1 $software_1 . . bmse010151 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 C1 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010151 1 2 . . 1 1 . 1 C2 C 13 20.34 . . 4 . . . . . . . AcMe . bmse010151 1 3 . . 1 1 . 1 C3 C 13 20.80 . . 4 . . . . . . . AcMe . bmse010151 1 4 . . 1 1 . 1 C4 C 13 20.80 . . 4 . . . . . . . AcMe . bmse010151 1 5 . . 1 1 . 1 C17 C 13 38.29 . . 1 . . . . . . . A . bmse010151 1 6 . . 1 1 . 1 C18 C 13 38.29 . . 1 . . . . . . . A . bmse010151 1 7 . . 1 1 . 1 C5 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 8 . . 1 1 . 1 C6 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 9 . . 1 1 . 1 C7 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 10 . . 1 1 . 1 C8 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 11 . . 1 1 . 1 C9 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 12 . . 1 1 . 1 C10 C 13 56.00 . . 1 . . . . . . . OMe . bmse010151 1 13 . . 1 1 . 1 C23 C 13 65.26 . . 1 . . . . . . . G . bmse010151 1 14 . . 1 1 . 1 C24 C 13 65.26 . . 1 . . . . . . . G . bmse010151 1 15 . . 1 1 . 1 C31 C 13 80.43 . . 1 . . . . . . . B . bmse010151 1 16 . . 1 1 . 1 C32 C 13 80.43 . . 1 . . . . . . . B . bmse010151 1 17 . . 1 1 . 1 C13 C 13 105.31 . . 1 . . . . . . . B2 . bmse010151 1 18 . . 1 1 . 1 C15 C 13 105.31 . . 1 . . . . . . . B2 . bmse010151 1 19 . . 1 1 . 1 C14 C 13 105.31 . . 1 . . . . . . . B6 . bmse010151 1 20 . . 1 1 . 1 C16 C 13 105.31 . . 1 . . . . . . . B6 . bmse010151 1 21 . . 1 1 . 1 C21 C 13 113.43 . . 1 . . . . . . . A2 . bmse010151 1 22 . . 1 1 . 1 C22 C 13 113.43 . . 1 . . . . . . . A2 . bmse010151 1 23 . . 1 1 . 1 C19 C 13 128.48 . . 1 . . . . . . . A6 . bmse010151 1 24 . . 1 1 . 1 C20 C 13 128.48 . . 1 . . . . . . . A6 . bmse010151 1 25 . . 1 1 . 1 C11 C 13 123.92 . . 1 . . . . . . . B1 . bmse010151 1 26 . . 1 1 . 1 C12 C 13 123.92 . . 1 . . . . . . . B1 . bmse010151 1 27 . . 1 1 . 1 C33 C 13 131.10 . . 1 . . . . . . . A5 . bmse010151 1 28 . . 1 1 . 1 C34 C 13 131.10 . . 1 . . . . . . . A5 . bmse010151 1 29 . . 1 1 . 1 C43 C 13 136.00 . . 1 . . . . . . . B4 . bmse010151 1 30 . . 1 1 . 1 C44 C 13 136.00 . . 1 . . . . . . . B4 . bmse010151 1 31 . . 1 1 . 1 C29 C 13 136.19 . . 1 . . . . . . . A1 . bmse010151 1 32 . . 1 1 . 1 C30 C 13 136.19 . . 1 . . . . . . . A1 . bmse010151 1 33 . . 1 1 . 1 C41 C 13 136.19 . . 1 . . . . . . . A4 . bmse010151 1 34 . . 1 1 . 1 C42 C 13 136.19 . . 1 . . . . . . . A4 . bmse010151 1 35 . . 1 1 . 1 C39 C 13 151.02 . . 1 . . . . . . . A3 . bmse010151 1 36 . . 1 1 . 1 C40 C 13 151.02 . . 1 . . . . . . . A3 . bmse010151 1 37 . . 1 1 . 1 C35 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 1 38 . . 1 1 . 1 C37 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 1 39 . . 1 1 . 1 C36 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 1 40 . . 1 1 . 1 C38 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 1 41 . . 1 1 . 1 C27 C 13 168.68 . . 1 . . . . . . . 4AcC=O . bmse010151 1 42 . . 1 1 . 1 C28 C 13 168.68 . . 1 . . . . . . . 4AcC=O . bmse010151 1 43 . . 1 1 . 1 C25 C 13 170.82 . . 1 . . . . . . . GAcC=O . bmse010151 1 44 . . 1 1 . 1 C26 C 13 170.82 . . 1 . . . . . . . GAcC=O . bmse010151 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 bmse010151 1 1 2 bmse010151 1 1 3 bmse010151 1 1 4 bmse010151 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_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010151 _Assigned_chem_shift_list.ID 2 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _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 2 '1D 1H' 2 $sample_2 . bmse010151 2 3 '1D 13C' 2 $sample_2 . bmse010151 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 1 $software_1 . . bmse010151 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 C1 C 13 20.32 . . 4 . . . . . . . AcMe . bmse010151 2 2 . . 1 1 . 1 C2 C 13 20.32 . . 4 . . . . . . . AcMe . bmse010151 2 3 . . 1 1 . 1 C3 C 13 20.68 . . 4 . . . . . . . AcMe . bmse010151 2 4 . . 1 1 . 1 C4 C 13 20.68 . . 4 . . . . . . . AcMe . bmse010151 2 5 . . 1 1 . 1 C17 C 13 38.90 . . 1 . . . . . . . A . bmse010151 2 6 . . 1 1 . 1 C18 C 13 38.90 . . 1 . . . . . . . A . bmse010151 2 7 . . 1 1 . 1 C5 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 8 . . 1 1 . 1 C6 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 9 . . 1 1 . 1 C7 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 10 . . 1 1 . 1 C8 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 11 . . 1 1 . 1 C9 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 12 . . 1 1 . 1 C10 C 13 56.33 . . 1 . . . . . . . OMe . bmse010151 2 13 . . 1 1 . 1 C23 C 13 65.69 . . 1 . . . . . . . G . bmse010151 2 14 . . 1 1 . 1 C24 C 13 65.69 . . 1 . . . . . . . G . bmse010151 2 15 . . 1 1 . 1 C31 C 13 80.91 . . 1 . . . . . . . B . bmse010151 2 16 . . 1 1 . 1 C32 C 13 80.91 . . 1 . . . . . . . B . bmse010151 2 17 . . 1 1 . 1 C13 C 13 106.27 . . 1 . . . . . . . B2 . bmse010151 2 18 . . 1 1 . 1 C15 C 13 106.27 . . 1 . . . . . . . B2 . bmse010151 2 19 . . 1 1 . 1 C14 C 13 106.27 . . 1 . . . . . . . B6 . bmse010151 2 20 . . 1 1 . 1 C16 C 13 106.27 . . 1 . . . . . . . B6 . bmse010151 2 21 . . 1 1 . 1 C21 C 13 114.11 . . 1 . . . . . . . A2 . bmse010151 2 22 . . 1 1 . 1 C22 C 13 114.11 . . 1 . . . . . . . A2 . bmse010151 2 23 . . 1 1 . 1 C19 C 13 124.07 . . 1 . . . . . . . A6 . bmse010151 2 24 . . 1 1 . 1 C20 C 13 124.07 . . 1 . . . . . . . A6 . bmse010151 2 25 . . 1 1 . 1 C11 C 13 124.57 . . 1 . . . . . . . B1 . bmse010151 2 26 . . 1 1 . 1 C12 C 13 124.57 . . 1 . . . . . . . B1 . bmse010151 2 27 . . 1 1 . 1 C33 C 13 131.92 . . 1 . . . . . . . A5 . bmse010151 2 28 . . 1 1 . 1 C34 C 13 131.92 . . 1 . . . . . . . A5 . bmse010151 2 29 . . 1 1 . 1 C43 C 13 137.04 . . 1 . . . . . . . B4 . bmse010151 2 30 . . 1 1 . 1 C44 C 13 137.04 . . 1 . . . . . . . B4 . bmse010151 2 31 . . 1 1 . 1 C29 C 13 137.04 . . 1 . . . . . . . A1 . bmse010151 2 32 . . 1 1 . 1 C30 C 13 137.04 . . 1 . . . . . . . A1 . bmse010151 2 33 . . 1 1 . 1 C41 C 13 137.04 . . 1 . . . . . . . A4 . bmse010151 2 34 . . 1 1 . 1 C42 C 13 137.04 . . 1 . . . . . . . A4 . bmse010151 2 35 . . 1 1 . 1 C39 C 13 152.12 . . 1 . . . . . . . A3 . bmse010151 2 36 . . 1 1 . 1 C40 C 13 152.12 . . 1 . . . . . . . A3 . bmse010151 2 37 . . 1 1 . 1 C35 C 13 154.64 . . 1 . . . . . . . B3 . bmse010151 2 38 . . 1 1 . 1 C37 C 13 154.64 . . 1 . . . . . . . B3 . bmse010151 2 39 . . 1 1 . 1 C36 C 13 154.64 . . 1 . . . . . . . B5 . bmse010151 2 40 . . 1 1 . 1 C38 C 13 154.64 . . 1 . . . . . . . B5 . bmse010151 2 41 . . 1 1 . 1 C27 C 13 168.80 . . 1 . . . . . . . 4AcC=O . bmse010151 2 42 . . 1 1 . 1 C28 C 13 168.80 . . 1 . . . . . . . 4AcC=O . bmse010151 2 43 . . 1 1 . 1 C25 C 13 170.80 . . 1 . . . . . . . GAcC=O . bmse010151 2 44 . . 1 1 . 1 C26 C 13 170.80 . . 1 . . . . . . . GAcC=O . bmse010151 2 45 . . 1 1 . 1 H63 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 46 . . 1 1 . 1 H61 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 47 . . 1 1 . 1 H62 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 48 . . 1 1 . 1 H64 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 49 . . 1 1 . 1 H66 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 50 . . 1 1 . 1 H65 H 1 1.93 . . 4 . . . . . . . AcMe . bmse010151 2 51 . . 1 1 . 1 H68 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 52 . . 1 1 . 1 H67 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 53 . . 1 1 . 1 H69 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 54 . . 1 1 . 1 H71 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 55 . . 1 1 . 1 H72 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 56 . . 1 1 . 1 H70 H 1 1.99 . . 4 . . . . . . . AcMe . bmse010151 2 57 . . 1 1 . 1 H97 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 58 . . 1 1 . 1 H98 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 59 . . 1 1 . 1 H99 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 60 . . 1 1 . 1 H100 H 1 3.07 . . 1 . . . . . . . A . bmse010151 2 61 . . 1 1 . 1 H75 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 62 . . 1 1 . 1 H74 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 63 . . 1 1 . 1 H73 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 64 . . 1 1 . 1 H78 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 65 . . 1 1 . 1 H76 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 66 . . 1 1 . 1 H77 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 67 . . 1 1 . 1 H79 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 68 . . 1 1 . 1 H80 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 69 . . 1 1 . 1 H81 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 70 . . 1 1 . 1 H82 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 71 . . 1 1 . 1 H84 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 72 . . 1 1 . 1 H83 H 1 3.74 . . 4 . . . . . . . OMe . bmse010151 2 73 . . 1 1 . 1 H86 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 74 . . 1 1 . 1 H85 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 75 . . 1 1 . 1 H87 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 76 . . 1 1 . 1 H89 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 77 . . 1 1 . 1 H90 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 78 . . 1 1 . 1 H88 H 1 3.82 . . 4 . . . . . . . OMe . bmse010151 2 79 . . 1 1 . 1 H105 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 80 . . 1 1 . 1 H106 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 81 . . 1 1 . 1 H107 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 82 . . 1 1 . 1 H108 H 1 4.14 . . 1 . . . . . . . G . bmse010151 2 83 . . 1 1 . 1 H109 H 1 4.51 . . 1 . . . . . . . B . bmse010151 2 84 . . 1 1 . 1 H110 H 1 4.51 . . 1 . . . . . . . B . bmse010151 2 85 . . 1 1 . 1 H93 H 1 6.62 . . 1 . . . . . . . B2 . bmse010151 2 86 . . 1 1 . 1 H95 H 1 6.62 . . 1 . . . . . . . B2 . bmse010151 2 87 . . 1 1 . 1 H94 H 1 6.62 . . 1 . . . . . . . B6 . bmse010151 2 88 . . 1 1 . 1 H96 H 1 6.62 . . 1 . . . . . . . B6 . bmse010151 2 89 . . 1 1 . 1 H101 H 1 6.76 . . 1 . . . . . . . A6 . bmse010151 2 90 . . 1 1 . 1 H102 H 1 6.76 . . 1 . . . . . . . A6 . bmse010151 2 91 . . 1 1 . 1 H103 H 1 7.09 . . 1 . . . . . . . A2 . bmse010151 2 92 . . 1 1 . 1 H104 H 1 7.09 . . 1 . . . . . . . A2 . bmse010151 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 1 bmse010151 2 1 2 bmse010151 2 1 3 bmse010151 2 1 4 bmse010151 2 2 45 bmse010151 2 2 46 bmse010151 2 2 47 bmse010151 2 2 48 bmse010151 2 2 49 bmse010151 2 2 50 bmse010151 2 2 51 bmse010151 2 2 52 bmse010151 2 2 53 bmse010151 2 2 54 bmse010151 2 2 55 bmse010151 2 2 56 bmse010151 2 3 61 bmse010151 2 3 62 bmse010151 2 3 63 bmse010151 2 3 64 bmse010151 2 3 65 bmse010151 2 3 66 bmse010151 2 3 67 bmse010151 2 3 68 bmse010151 2 3 69 bmse010151 2 3 70 bmse010151 2 3 71 bmse010151 2 3 72 bmse010151 2 3 73 bmse010151 2 3 74 bmse010151 2 3 75 bmse010151 2 3 76 bmse010151 2 3 77 bmse010151 2 3 78 bmse010151 2 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_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010151 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _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 4 '1D 13C' 3 $sample_3 . bmse010151 3 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 1 $software_1 . . bmse010151 3 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 C1 C 13 19.88 . . 4 . . . . . . . AcMe . bmse010151 3 2 . . 1 1 . 1 C2 C 13 19.88 . . 4 . . . . . . . AcMe . bmse010151 3 3 . . 1 1 . 1 C3 C 13 20.35 . . 4 . . . . . . . AcMe . bmse010151 3 4 . . 1 1 . 1 C4 C 13 20.35 . . 4 . . . . . . . AcMe . bmse010151 3 5 . . 1 1 . 1 C17 C 13 37.58 . . 1 . . . . . . . A . bmse010151 3 6 . . 1 1 . 1 C18 C 13 37.58 . . 1 . . . . . . . A . bmse010151 3 7 . . 1 1 . 1 C5 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 8 . . 1 1 . 1 C6 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 9 . . 1 1 . 1 C7 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 10 . . 1 1 . 1 C8 C 13 55.71 . . 4 . . . . . . . OMe . bmse010151 3 11 . . 1 1 . 1 C9 C 13 55.84 . . 4 . . . . . . . OMe . bmse010151 3 12 . . 1 1 . 1 C10 C 13 55.84 . . 4 . . . . . . . OMe . bmse010151 3 13 . . 1 1 . 1 C23 C 13 64.70 . . 1 . . . . . . . G . bmse010151 3 14 . . 1 1 . 1 C24 C 13 64.70 . . 1 . . . . . . . G . bmse010151 3 15 . . 1 1 . 1 C31 C 13 79.49 . . 1 . . . . . . . B . bmse010151 3 16 . . 1 1 . 1 C32 C 13 79.49 . . 1 . . . . . . . B . bmse010151 3 17 . . 1 1 . 1 C13 C 13 105.42 . . 1 . . . . . . . B2 . bmse010151 3 18 . . 1 1 . 1 C15 C 13 105.42 . . 1 . . . . . . . B2 . bmse010151 3 19 . . 1 1 . 1 C14 C 13 105.42 . . 1 . . . . . . . B6 . bmse010151 3 20 . . 1 1 . 1 C16 C 13 105.42 . . 1 . . . . . . . B6 . bmse010151 3 21 . . 1 1 . 1 C21 C 13 113.29 . . 1 . . . . . . . A2 . bmse010151 3 22 . . 1 1 . 1 C22 C 13 113.29 . . 1 . . . . . . . A2 . bmse010151 3 23 . . 1 1 . 1 C19 C 13 122.66 . . 1 . . . . . . . A6 . bmse010151 3 24 . . 1 1 . 1 C20 C 13 122.66 . . 1 . . . . . . . A6 . bmse010151 3 25 . . 1 1 . 1 C11 C 13 123.70 . . 1 . . . . . . . B1 . bmse010151 3 26 . . 1 1 . 1 C12 C 13 123.70 . . 1 . . . . . . . B1 . bmse010151 3 27 . . 1 1 . 1 C33 C 13 130.30 . . 1 . . . . . . . A5 . bmse010151 3 28 . . 1 1 . 1 C34 C 13 130.30 . . 1 . . . . . . . A5 . bmse010151 3 29 . . 1 1 . 1 C43 C 13 135.36 . . 1 . . . . . . . B4 . bmse010151 3 30 . . 1 1 . 1 C44 C 13 135.36 . . 1 . . . . . . . B4 . bmse010151 3 31 . . 1 1 . 1 C29 C 13 135.42 . . 1 . . . . . . . A1 . bmse010151 3 32 . . 1 1 . 1 C30 C 13 135.42 . . 1 . . . . . . . A1 . bmse010151 3 33 . . 1 1 . 1 C41 C 13 135.84 . . 1 . . . . . . . A4 . bmse010151 3 34 . . 1 1 . 1 C42 C 13 135.84 . . 1 . . . . . . . A4 . bmse010151 3 35 . . 1 1 . 1 C39 C 13 150.67 . . 1 . . . . . . . A3 . bmse010151 3 36 . . 1 1 . 1 C40 C 13 150.67 . . 1 . . . . . . . A3 . bmse010151 3 37 . . 1 1 . 1 C35 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 3 38 . . 1 1 . 1 C37 C 13 153.17 . . 1 . . . . . . . B3 . bmse010151 3 39 . . 1 1 . 1 C36 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 3 40 . . 1 1 . 1 C38 C 13 153.17 . . 1 . . . . . . . B5 . bmse010151 3 41 . . 1 1 . 1 C27 C 13 167.98 . . 1 . . . . . . . 4AcC=O . bmse010151 3 42 . . 1 1 . 1 C28 C 13 167.98 . . 1 . . . . . . . 4AcC=O . bmse010151 3 43 . . 1 1 . 1 C25 C 13 170.02 . . 1 . . . . . . . GAcC=O . bmse010151 3 44 . . 1 1 . 1 C26 C 13 170.02 . . 1 . . . . . . . GAcC=O . bmse010151 3 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 bmse010151 3 1 2 bmse010151 3 1 3 bmse010151 3 1 4 bmse010151 3 2 7 bmse010151 3 2 8 bmse010151 3 2 9 bmse010151 3 2 10 bmse010151 3 2 11 bmse010151 3 2 12 bmse010151 3 stop_ save_