################################### # 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 bmse010495 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 13C' 1 $sample_1 bmse010495 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 ? ? bmse010495 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Occupancy _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 55.83 ? ? 1 ? ? ? B3OMe ? bmse010495 1 2 1 1 1 C2 C 13 56.29 ? ? 1 ? ? ? OMe ? bmse010495 1 3 1 1 1 C3 C 13 56.29 ? ? 1 ? ? ? OMe ? bmse010495 1 4 1 1 1 C16 C 13 62.70 ? ? 1 ? ? ? G ? bmse010495 1 5 1 1 1 C26 C 13 72.39 ? ? 1 ? ? ? A ? bmse010495 1 6 1 1 1 C24 C 13 84.23 ? ? 1 ? ? ? B ? bmse010495 1 7 1 1 1 C14 C 13 103.13 ? ? 1 ? ? ? A2 ? bmse010495 1 8 1 1 1 C15 C 13 103.13 ? ? 1 ? ? ? A6 ? bmse010495 1 9 1 1 1 C6 C 13 112.22 ? ? 1 ? ? ? B2 ? bmse010495 1 10 1 1 1 C13 C 13 114.40 ? ? 1 ? ? ? CB ? bmse010495 1 11 1 1 1 C11 C 13 115.95 ? ? 1 ? ? ? C3 ? bmse010495 1 12 1 1 1 C12 C 13 115.95 ? ? 1 ? ? ? C5 ? bmse010495 1 13 1 1 1 C7 C 13 120.53 ? ? 1 ? ? ? B5 ? bmse010495 1 14 1 1 1 C5 C 13 121.46 ? ? 1 ? ? ? B6 ? bmse010495 1 15 1 1 1 C4 C 13 124.03 ? ? 1 ? ? ? B1 ? bmse010495 1 16 1 1 1 C17 C 13 126.44 ? ? 1 ? ? ? C1 ? bmse010495 1 17 1 1 1 C8 C 13 129.98 ? ? 1 ? ? ? C2 ? bmse010495 1 18 1 1 1 C9 C 13 129.98 ? ? 1 ? ? ? C6 ? bmse010495 1 19 1 1 1 C18 C 13 130.16 ? ? 1 ? ? ? A1 ? bmse010495 1 20 1 1 1 C27 C 13 134.15 ? ? 1 ? ? ? A4 ? bmse010495 1 21 1 1 1 C10 C 13 145.25 ? ? 1 ? ? ? CA ? bmse010495 1 22 1 1 1 C22 C 13 147.00 ? ? 1 ? ? ? A3 ? bmse010495 1 23 1 1 1 C23 C 13 147.00 ? ? 1 ? ? ? A5 ? bmse010495 1 24 1 1 1 C21 C 13 147.02 ? ? 1 ? ? ? B4 ? bmse010495 1 25 1 1 1 C20 C 13 151.42 ? ? 1 ? ? ? B3 ? bmse010495 1 26 1 1 1 C19 C 13 158.68 ? ? 1 ? ? ? C4 ? bmse010495 1 27 1 1 1 C25 C 13 167.39 ? ? 1 ? ? ? CG ? bmse010495 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 bmse010495 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '1D 1H' 2 $sample_2 bmse010495 2 3 '1D 13C' 2 $sample_2 bmse010495 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 ? ? bmse010495 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Occupancy _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 56.23 ? ? 1 ? ? ? B3OMe ? bmse010495 2 2 1 1 1 C2 C 13 56.60 ? ? 1 ? ? ? OMe ? bmse010495 2 3 1 1 1 C3 C 13 56.60 ? ? 1 ? ? ? OMe ? bmse010495 2 4 1 1 1 C16 C 13 64.04 ? ? 1 ? ? ? G ? bmse010495 2 5 1 1 1 C26 C 13 73.51 ? ? 1 ? ? ? A ? bmse010495 2 6 1 1 1 C24 C 13 83.41 ? ? 1 ? ? ? B ? bmse010495 2 7 1 1 1 C14 C 13 105.23 ? ? 1 ? ? ? A2 ? bmse010495 2 8 1 1 1 C15 C 13 105.23 ? ? 1 ? ? ? A6 ? bmse010495 2 9 1 1 1 C6 C 13 113.63 ? ? 1 ? ? ? B2 ? bmse010495 2 10 1 1 1 C13 C 13 115.37 ? ? 1 ? ? ? CB ? bmse010495 2 11 1 1 1 C11 C 13 116.67 ? ? 1 ? ? ? C3 ? bmse010495 2 12 1 1 1 C12 C 13 116.67 ? ? 1 ? ? ? C5 ? bmse010495 2 13 1 1 1 C7 C 13 119.55 ? ? 1 ? ? ? B5 ? bmse010495 2 14 1 1 1 C5 C 13 121.72 ? ? 1 ? ? ? B6 ? bmse010495 2 15 1 1 1 C4 C 13 123.46 ? ? 1 ? ? ? B1 ? bmse010495 2 16 1 1 1 C17 C 13 126.92 ? ? 1 ? ? ? C1 ? bmse010495 2 17 1 1 1 C8 C 13 130.90 ? ? 1 ? ? ? C2 ? bmse010495 2 18 1 1 1 C9 C 13 130.90 ? ? 1 ? ? ? C6 ? bmse010495 2 19 1 1 1 C18 C 13 132.59 ? ? 1 ? ? ? A1 ? bmse010495 2 20 1 1 1 C27 C 13 136.12 ? ? 1 ? ? ? A4 ? bmse010495 2 21 1 1 1 C10 C 13 145.42 ? ? 1 ? ? ? CA ? bmse010495 2 22 1 1 1 C22 C 13 148.42 ? ? 1 ? ? ? A3 ? bmse010495 2 23 1 1 1 C23 C 13 148.42 ? ? 1 ? ? ? A5 ? bmse010495 2 24 1 1 1 C21 C 13 148.91 ? ? 1 ? ? ? B4 ? bmse010495 2 25 1 1 1 C20 C 13 152.00 ? ? 1 ? ? ? B3 ? bmse010495 2 26 1 1 1 C19 C 13 160.58 ? ? 1 ? ? ? C4 ? bmse010495 2 27 1 1 1 C25 C 13 167.28 ? ? 1 ? ? ? CG ? bmse010495 2 28 1 1 1 H41 H 1 3.80 ? ? 1 ? ? ? OMe ? bmse010495 2 29 1 1 1 H42 H 1 3.80 ? ? 1 ? ? ? OMe ? bmse010495 2 30 1 1 1 H40 H 1 3.80 ? ? 1 ? ? ? OMe ? bmse010495 2 31 1 1 1 H45 H 1 3.80 ? ? 1 ? ? ? OMe ? bmse010495 2 32 1 1 1 H44 H 1 3.80 ? ? 1 ? ? ? OMe ? bmse010495 2 33 1 1 1 H43 H 1 3.80 ? ? 1 ? ? ? OMe ? bmse010495 2 34 1 1 1 H38 H 1 3.81 ? ? 1 ? ? ? B3OMe ? bmse010495 2 35 1 1 1 H37 H 1 3.81 ? ? 1 ? ? ? B3OMe ? bmse010495 2 36 1 1 1 H39 H 1 3.81 ? ? 1 ? ? ? B3OMe ? bmse010495 2 37 1 1 1 H58 H 1 4.41 ? ? 1 ? ? ? G1 ? bmse010495 2 38 1 1 1 H59 H 1 4.47 ? ? 1 ? ? ? G2 ? bmse010495 2 39 1 1 1 H60 H 1 4.68 ? ? 1 ? ? ? B ? bmse010495 2 40 1 1 1 H61 H 1 4.98 ? ? 1 ? ? ? A ? bmse010495 2 41 1 1 1 H55 H 1 6.25 ? ? 1 ? ? ? CB ? bmse010495 2 42 1 1 1 H56 H 1 6.81 ? ? 1 ? ? ? A2 ? bmse010495 2 43 1 1 1 H57 H 1 6.81 ? ? 1 ? ? ? A6 ? bmse010495 2 44 1 1 1 H47 H 1 6.83 ? ? 1 ? ? ? B6 ? bmse010495 2 45 1 1 1 H53 H 1 6.87 ? ? 1 ? ? ? C3 ? bmse010495 2 46 1 1 1 H54 H 1 6.87 ? ? 1 ? ? ? C5 ? bmse010495 2 47 1 1 1 H46 H 1 6.935 0.025 ? 1 ? ? ? B1 ? bmse010495 2 48 1 1 1 H48 H 1 6.935 0.025 ? 1 ? ? ? B2 ? bmse010495 2 49 1 1 1 H49 H 1 7.05 ? ? 1 ? ? ? B5 ? bmse010495 2 50 1 1 1 H52 H 1 7.44 ? ? 1 ? ? ? CA ? bmse010495 2 51 1 1 1 H50 H 1 7.48 ? ? 1 ? ? ? C2 ? bmse010495 2 52 1 1 1 H51 H 1 7.48 ? ? 1 ? ? ? C6 ? bmse010495 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 bmse010495 _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.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 bmse010495 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 ? ? bmse010495 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Occupancy _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 55.54 ? ? 1 ? ? ? B3OMe ? bmse010495 3 2 1 1 1 C2 C 13 55.90 ? ? 1 ? ? ? OMe ? bmse010495 3 3 1 1 1 C3 C 13 55.90 ? ? 1 ? ? ? OMe ? bmse010495 3 4 1 1 1 C16 C 13 63.29 ? ? 1 ? ? ? G ? bmse010495 3 5 1 1 1 C26 C 13 71.77 ? ? 1 ? ? ? A ? bmse010495 3 6 1 1 1 C24 C 13 80.92 ? ? 1 ? ? ? B ? bmse010495 3 7 1 1 1 C14 C 13 104.38 ? ? 1 ? ? ? A2 ? bmse010495 3 8 1 1 1 C15 C 13 104.38 ? ? 1 ? ? ? A6 ? bmse010495 3 9 1 1 1 C6 C 13 112.74 ? ? 1 ? ? ? B2 ? bmse010495 3 10 1 1 1 C13 C 13 113.93 ? ? 1 ? ? ? CB ? bmse010495 3 11 1 1 1 C11 C 13 115.75 ? ? 1 ? ? ? C3 ? bmse010495 3 12 1 1 1 C12 C 13 115.75 ? ? 1 ? ? ? C5 ? bmse010495 3 13 1 1 1 C7 C 13 116.89 ? ? 1 ? ? ? B5 ? bmse010495 3 14 1 1 1 C5 C 13 120.62 ? ? 1 ? ? ? B6 ? bmse010495 3 15 1 1 1 C4 C 13 121.83 ? ? 1 ? ? ? B1 ? bmse010495 3 16 1 1 1 C17 C 13 124.99 ? ? 1 ? ? ? C1 ? bmse010495 3 17 1 1 1 C8 C 13 130.24 ? ? 1 ? ? ? C2 ? bmse010495 3 18 1 1 1 C9 C 13 130.24 ? ? 1 ? ? ? C6 ? bmse010495 3 19 1 1 1 C18 C 13 132.05 ? ? 1 ? ? ? A1 ? bmse010495 3 20 1 1 1 C27 C 13 134.61 ? ? 1 ? ? ? A4 ? bmse010495 3 21 1 1 1 C10 C 13 144.71 ? ? 1 ? ? ? CA ? bmse010495 3 22 1 1 1 C22 C 13 147.52 ? ? 1 ? ? ? A3 ? bmse010495 3 23 1 1 1 C23 C 13 147.52 ? ? 1 ? ? ? A5 ? bmse010495 3 24 1 1 1 C21 C 13 147.52 ? ? 1 ? ? ? B4 ? bmse010495 3 25 1 1 1 C20 C 13 150.03 ? ? 1 ? ? ? B3 ? bmse010495 3 26 1 1 1 C19 C 13 159.82 ? ? 1 ? ? ? C4 ? bmse010495 3 27 1 1 1 C25 C 13 166.41 ? ? 1 ? ? ? CG ? bmse010495 3 stop_ save_