################################### # 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 bmse010121 _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 bmse010121 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 ? ? bmse010121 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_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 C25 C 13 54.48 ? ? 1 ? ? ? ? ? BB ? bmse010121 1 2 ? ? 1 1 ? 1 C26 C 13 54.48 ? ? 1 ? ? ? ? ? CB ? bmse010121 1 3 ? ? 1 1 ? 1 C1 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 4 ? ? 1 1 ? 1 C2 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 5 ? ? 1 1 ? 1 C3 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 6 ? ? 1 1 ? 1 C4 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 7 ? ? 1 1 ? 1 C5 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 8 ? ? 1 1 ? 1 C6 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 9 ? ? 1 1 ? 1 C17 C 13 60.56 ? ? 1 ? ? ? ? ? AG ? bmse010121 1 10 ? ? 1 1 ? 1 C18 C 13 60.56 ? ? 1 ? ? ? ? ? DG ? bmse010121 1 11 ? ? 1 1 ? 1 C19 C 13 72.01 ? ? 1 ? ? ? ? ? BG ? bmse010121 1 12 ? ? 1 1 ? 1 C20 C 13 72.01 ? ? 1 ? ? ? ? ? CG ? bmse010121 1 13 ? ? 1 1 ? 1 C37 C 13 72.55 ? ? 1 ? ? ? ? ? AA ? bmse010121 1 14 ? ? 1 1 ? 1 C38 C 13 72.55 ? ? 1 ? ? ? ? ? DA ? bmse010121 1 15 ? ? 1 1 ? 1 C39 C 13 85.86 ? ? 1 ? ? ? ? ? BA ? bmse010121 1 16 ? ? 1 1 ? 1 C40 C 13 85.86 ? ? 1 ? ? ? ? ? CA ? bmse010121 1 17 ? ? 1 1 ? 1 C35 C 13 87.08 ? ? 1 ? ? ? ? ? AB ? bmse010121 1 18 ? ? 1 1 ? 1 C36 C 13 87.08 ? ? 1 ? ? ? ? ? DB ? bmse010121 1 19 ? ? 1 1 ? 1 C13 C 13 102.82 ? ? 1 ? ? ? ? ? B2 ? bmse010121 1 20 ? ? 1 1 ? 1 C15 C 13 102.82 ? ? 1 ? ? ? ? ? C2 ? bmse010121 1 21 ? ? 1 1 ? 1 C14 C 13 102.82 ? ? 1 ? ? ? ? ? B6 ? bmse010121 1 22 ? ? 1 1 ? 1 C16 C 13 102.82 ? ? 1 ? ? ? ? ? C6 ? bmse010121 1 23 ? ? 1 1 ? 1 C11 C 13 108.45 ? ? 1 ? ? ? ? ? A2 ? bmse010121 1 24 ? ? 1 1 ? 1 C12 C 13 108.45 ? ? 1 ? ? ? ? ? D2 ? bmse010121 1 25 ? ? 1 1 ? 1 C9 C 13 114.19 ? ? 1 ? ? ? ? ? A5 ? bmse010121 1 26 ? ? 1 1 ? 1 C10 C 13 114.19 ? ? 1 ? ? ? ? ? D5 ? bmse010121 1 27 ? ? 1 1 ? 1 C7 C 13 118.75 ? ? 1 ? ? ? ? ? A6 ? bmse010121 1 28 ? ? 1 1 ? 1 C8 C 13 118.75 ? ? 1 ? ? ? ? ? D6 ? bmse010121 1 29 ? ? 1 1 ? 1 C21 C 13 131.31 ? ? 1 ? ? ? ? ? A1 ? bmse010121 1 30 ? ? 1 1 ? 1 C22 C 13 131.31 ? ? 1 ? ? ? ? ? D1 ? bmse010121 1 31 ? ? 1 1 ? 1 C23 C 13 134.41 ? ? 1 ? ? ? ? ? B1 ? bmse010121 1 32 ? ? 1 1 ? 1 C24 C 13 134.41 ? ? 1 ? ? ? ? ? C1 ? bmse010121 1 33 ? ? 1 1 ? 1 C41 C 13 137.63 ? ? 1 ? ? ? ? ? B4 ? bmse010121 1 34 ? ? 1 1 ? 1 C42 C 13 137.63 ? ? 1 ? ? ? ? ? C4 ? bmse010121 1 35 ? ? 1 1 ? 1 C27 C 13 144.89 ? ? 1 ? ? ? ? ? A4 ? bmse010121 1 36 ? ? 1 1 ? 1 C28 C 13 144.89 ? ? 1 ? ? ? ? ? D4 ? bmse010121 1 37 ? ? 1 1 ? 1 C29 C 13 146.64 ? ? 1 ? ? ? ? ? A3 ? bmse010121 1 38 ? ? 1 1 ? 1 C30 C 13 146.64 ? ? 1 ? ? ? ? ? D3 ? bmse010121 1 39 ? ? 1 1 ? 1 C31 C 13 153.49 ? ? 1 ? ? ? ? ? B3 ? bmse010121 1 40 ? ? 1 1 ? 1 C33 C 13 153.49 ? ? 1 ? ? ? ? ? C3 ? bmse010121 1 41 ? ? 1 1 ? 1 C32 C 13 153.49 ? ? 1 ? ? ? ? ? B5 ? bmse010121 1 42 ? ? 1 1 ? 1 C34 C 13 153.49 ? ? 1 ? ? ? ? ? C5 ? bmse010121 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 bmse010121 1 1 4 bmse010121 1 1 5 bmse010121 1 1 6 bmse010121 1 1 7 bmse010121 1 1 8 bmse010121 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 bmse010121 _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 bmse010121 2 3 '1D 13C' 2 $sample_2 bmse010121 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 ? ? bmse010121 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_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 C25 C 13 55.37 ? ? 1 ? ? ? ? ? BB ? bmse010121 2 2 ? ? 1 1 ? 1 C26 C 13 55.37 ? ? 1 ? ? ? ? ? CB ? bmse010121 2 3 ? ? 1 1 ? 1 C1 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 4 ? ? 1 1 ? 1 C2 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 5 ? ? 1 1 ? 1 C3 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 6 ? ? 1 1 ? 1 C4 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 7 ? ? 1 1 ? 1 C5 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 8 ? ? 1 1 ? 1 C6 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 9 ? ? 1 1 ? 1 C17 C 13 60.97 ? ? 1 ? ? ? ? ? AG ? bmse010121 2 10 ? ? 1 1 ? 1 C18 C 13 60.97 ? ? 1 ? ? ? ? ? DG ? bmse010121 2 11 ? ? 1 1 ? 1 C19 C 13 72.64 ? ? 1 ? ? ? ? ? BG ? bmse010121 2 12 ? ? 1 1 ? 1 C20 C 13 72.64 ? ? 1 ? ? ? ? ? CG ? bmse010121 2 13 ? ? 1 1 ? 1 C37 C 13 73.38 ? ? 1 ? ? ? ? ? AA ? bmse010121 2 14 ? ? 1 1 ? 1 C38 C 13 73.38 ? ? 1 ? ? ? ? ? DA ? bmse010121 2 15 ? ? 1 1 ? 1 C39 C 13 86.53 ? ? 1 ? ? ? ? ? BA ? bmse010121 2 16 ? ? 1 1 ? 1 C40 C 13 86.53 ? ? 1 ? ? ? ? ? CA ? bmse010121 2 17 ? ? 1 1 ? 1 C35 C 13 87.84 ? ? 1 ? ? ? ? ? AB ? bmse010121 2 18 ? ? 1 1 ? 1 C36 C 13 87.84 ? ? 1 ? ? ? ? ? DB ? bmse010121 2 19 ? ? 1 1 ? 1 C13 C 13 104.12 ? ? 1 ? ? ? ? ? B2 ? bmse010121 2 20 ? ? 1 1 ? 1 C15 C 13 104.12 ? ? 1 ? ? ? ? ? C2 ? bmse010121 2 21 ? ? 1 1 ? 1 C14 C 13 104.12 ? ? 1 ? ? ? ? ? B6 ? bmse010121 2 22 ? ? 1 1 ? 1 C16 C 13 104.12 ? ? 1 ? ? ? ? ? C6 ? bmse010121 2 23 ? ? 1 1 ? 1 C11 C 13 110.93 ? ? 1 ? ? ? ? ? A2 ? bmse010121 2 24 ? ? 1 1 ? 1 C12 C 13 110.93 ? ? 1 ? ? ? ? ? D2 ? bmse010121 2 25 ? ? 1 1 ? 1 C9 C 13 115.19 ? ? 1 ? ? ? ? ? A5 ? bmse010121 2 26 ? ? 1 1 ? 1 C10 C 13 115.19 ? ? 1 ? ? ? ? ? D5 ? bmse010121 2 27 ? ? 1 1 ? 1 C7 C 13 120.05 ? ? 1 ? ? ? ? ? A6 ? bmse010121 2 28 ? ? 1 1 ? 1 C8 C 13 120.05 ? ? 1 ? ? ? ? ? D6 ? bmse010121 2 29 ? ? 1 1 ? 1 C21 C 13 133.77 ? ? 1 ? ? ? ? ? A1 ? bmse010121 2 30 ? ? 1 1 ? 1 C22 C 13 133.77 ? ? 1 ? ? ? ? ? D1 ? bmse010121 2 31 ? ? 1 1 ? 1 C23 C 13 135.74 ? ? 1 ? ? ? ? ? B1 ? bmse010121 2 32 ? ? 1 1 ? 1 C24 C 13 135.74 ? ? 1 ? ? ? ? ? C1 ? bmse010121 2 33 ? ? 1 1 ? 1 C41 C 13 139.00 ? ? 1 ? ? ? ? ? B4 ? bmse010121 2 34 ? ? 1 1 ? 1 C42 C 13 139.00 ? ? 1 ? ? ? ? ? C4 ? bmse010121 2 35 ? ? 1 1 ? 1 C27 C 13 146.45 ? ? 1 ? ? ? ? ? A4 ? bmse010121 2 36 ? ? 1 1 ? 1 C28 C 13 146.45 ? ? 1 ? ? ? ? ? D4 ? bmse010121 2 37 ? ? 1 1 ? 1 C29 C 13 147.96 ? ? 1 ? ? ? ? ? A3 ? bmse010121 2 38 ? ? 1 1 ? 1 C30 C 13 147.96 ? ? 1 ? ? ? ? ? D3 ? bmse010121 2 39 ? ? 1 1 ? 1 C31 C 13 154.20 ? ? 1 ? ? ? ? ? B3 ? bmse010121 2 40 ? ? 1 1 ? 1 C33 C 13 154.20 ? ? 1 ? ? ? ? ? C3 ? bmse010121 2 41 ? ? 1 1 ? 1 C32 C 13 154.20 ? ? 1 ? ? ? ? ? B5 ? bmse010121 2 42 ? ? 1 1 ? 1 C34 C 13 154.20 ? ? 1 ? ? ? ? ? C5 ? bmse010121 2 43 ? ? 1 1 ? 1 H60 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 44 ? ? 1 1 ? 1 H61 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 45 ? ? 1 1 ? 1 H59 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 46 ? ? 1 1 ? 1 H63 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 47 ? ? 1 1 ? 1 H62 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 48 ? ? 1 1 ? 1 H64 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 49 ? ? 1 1 ? 1 H67 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 50 ? ? 1 1 ? 1 H65 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 51 ? ? 1 1 ? 1 H66 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 52 ? ? 1 1 ? 1 H68 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 53 ? ? 1 1 ? 1 H69 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 54 ? ? 1 1 ? 1 H70 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 55 ? ? 1 1 ? 1 H71 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 56 ? ? 1 1 ? 1 H73 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 57 ? ? 1 1 ? 1 H72 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 58 ? ? 1 1 ? 1 H76 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 59 ? ? 1 1 ? 1 H75 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 60 ? ? 1 1 ? 1 H74 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 61 ? ? 1 1 ? 1 H88 H 1 3.71 ? ? 1 ? ? ? ? ? AG2 ? bmse010121 2 62 ? ? 1 1 ? 1 H90 H 1 3.71 ? ? 1 ? ? ? ? ? DG2 ? bmse010121 2 63 ? ? 1 1 ? 1 H99 H 1 4.98 ? ? 1 ? ? ? ? ? AA ? bmse010121 2 64 ? ? 1 1 ? 1 H100 H 1 4.98 ? ? 1 ? ? ? ? ? DA ? bmse010121 2 65 ? ? 1 1 ? 1 H101 H 1 4.75 ? ? 1 ? ? ? ? ? BA ? bmse010121 2 66 ? ? 1 1 ? 1 H102 H 1 4.75 ? ? 1 ? ? ? ? ? CA ? bmse010121 2 67 ? ? 1 1 ? 1 H83 H 1 6.77 ? ? 1 ? ? ? ? ? B2 ? bmse010121 2 68 ? ? 1 1 ? 1 H84 H 1 6.77 ? ? 1 ? ? ? ? ? B6 ? bmse010121 2 69 ? ? 1 1 ? 1 H85 H 1 6.77 ? ? 1 ? ? ? ? ? C2 ? bmse010121 2 70 ? ? 1 1 ? 1 H86 H 1 6.77 ? ? 1 ? ? ? ? ? C6 ? bmse010121 2 71 ? ? 1 1 ? 1 H81 H 1 7.04 ? ? 1 ? ? ? ? ? A2 ? bmse010121 2 72 ? ? 1 1 ? 1 H82 H 1 7.04 ? ? 1 ? ? ? ? ? D2 ? bmse010121 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 bmse010121 2 1 4 bmse010121 2 1 5 bmse010121 2 1 6 bmse010121 2 1 7 bmse010121 2 1 8 bmse010121 2 2 43 bmse010121 2 2 44 bmse010121 2 2 45 bmse010121 2 2 46 bmse010121 2 2 47 bmse010121 2 2 48 bmse010121 2 2 49 bmse010121 2 2 50 bmse010121 2 2 51 bmse010121 2 2 52 bmse010121 2 2 53 bmse010121 2 2 54 bmse010121 2 2 55 bmse010121 2 2 56 bmse010121 2 2 57 bmse010121 2 2 58 bmse010121 2 2 59 bmse010121 2 2 60 bmse010121 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 bmse010121 _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 bmse010121 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 ? ? bmse010121 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_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 C25 C 13 53.56 ? ? 1 ? ? ? ? ? BB ? bmse010121 3 2 ? ? 1 1 ? 1 C26 C 13 53.56 ? ? 1 ? ? ? ? ? CB ? bmse010121 3 3 ? ? 1 1 ? 1 C1 C 13 55.41 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 4 ? ? 1 1 ? 1 C2 C 13 55.41 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 5 ? ? 1 1 ? 1 C3 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 6 ? ? 1 1 ? 1 C4 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 7 ? ? 1 1 ? 1 C5 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 8 ? ? 1 1 ? 1 C6 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 9 ? ? 1 1 ? 1 C17 C 13 59.73 ? ? 1 ? ? ? ? ? AG ? bmse010121 3 10 ? ? 1 1 ? 1 C18 C 13 59.73 ? ? 1 ? ? ? ? ? DG ? bmse010121 3 11 ? ? 1 1 ? 1 C19 C 13 71.21 ? ? 1 ? ? ? ? ? BG ? bmse010121 3 12 ? ? 1 1 ? 1 C20 C 13 71.21 ? ? 1 ? ? ? ? ? CG ? bmse010121 3 13 ? ? 1 1 ? 1 C37 C 13 72.00 ? ? 1 ? ? ? ? ? AA ? bmse010121 3 14 ? ? 1 1 ? 1 C38 C 13 72.00 ? ? 1 ? ? ? ? ? DA ? bmse010121 3 15 ? ? 1 1 ? 1 C39 C 13 84.97 ? ? 1 ? ? ? ? ? BA ? bmse010121 3 16 ? ? 1 1 ? 1 C40 C 13 84.97 ? ? 1 ? ? ? ? ? CA ? bmse010121 3 17 ? ? 1 1 ? 1 C35 C 13 86.05 ? ? 1 ? ? ? ? ? AB ? bmse010121 3 18 ? ? 1 1 ? 1 C36 C 13 86.05 ? ? 1 ? ? ? ? ? DB ? bmse010121 3 19 ? ? 1 1 ? 1 C13 C 13 103.22 ? ? 1 ? ? ? ? ? B2 ? bmse010121 3 20 ? ? 1 1 ? 1 C15 C 13 103.22 ? ? 1 ? ? ? ? ? C2 ? bmse010121 3 21 ? ? 1 1 ? 1 C14 C 13 103.22 ? ? 1 ? ? ? ? ? B6 ? bmse010121 3 22 ? ? 1 1 ? 1 C16 C 13 103.22 ? ? 1 ? ? ? ? ? C6 ? bmse010121 3 23 ? ? 1 1 ? 1 C11 C 13 110.85 ? ? 1 ? ? ? ? ? A2 ? bmse010121 3 24 ? ? 1 1 ? 1 C12 C 13 110.85 ? ? 1 ? ? ? ? ? D2 ? bmse010121 3 25 ? ? 1 1 ? 1 C9 C 13 114.54 ? ? 1 ? ? ? ? ? A5 ? bmse010121 3 26 ? ? 1 1 ? 1 C10 C 13 114.54 ? ? 1 ? ? ? ? ? D5 ? bmse010121 3 27 ? ? 1 1 ? 1 C7 C 13 119.24 ? ? 1 ? ? ? ? ? A6 ? bmse010121 3 28 ? ? 1 1 ? 1 C8 C 13 119.24 ? ? 1 ? ? ? ? ? D6 ? bmse010121 3 29 ? ? 1 1 ? 1 C21 C 13 133.18 ? ? 1 ? ? ? ? ? A1 ? bmse010121 3 30 ? ? 1 1 ? 1 C22 C 13 133.18 ? ? 1 ? ? ? ? ? D1 ? bmse010121 3 31 ? ? 1 1 ? 1 C23 C 13 134.69 ? ? 1 ? ? ? ? ? B1 ? bmse010121 3 32 ? ? 1 1 ? 1 C24 C 13 134.69 ? ? 1 ? ? ? ? ? C1 ? bmse010121 3 33 ? ? 1 1 ? 1 C41 C 13 136.68 ? ? 1 ? ? ? ? ? B4 ? bmse010121 3 34 ? ? 1 1 ? 1 C42 C 13 136.68 ? ? 1 ? ? ? ? ? C4 ? bmse010121 3 35 ? ? 1 1 ? 1 C27 C 13 145.20 ? ? 1 ? ? ? ? ? A4 ? bmse010121 3 36 ? ? 1 1 ? 1 C28 C 13 145.20 ? ? 1 ? ? ? ? ? D4 ? bmse010121 3 37 ? ? 1 1 ? 1 C29 C 13 146.85 ? ? 1 ? ? ? ? ? A3 ? bmse010121 3 38 ? ? 1 1 ? 1 C30 C 13 146.85 ? ? 1 ? ? ? ? ? D3 ? bmse010121 3 39 ? ? 1 1 ? 1 C31 C 13 152.50 ? ? 1 ? ? ? ? ? B3 ? bmse010121 3 40 ? ? 1 1 ? 1 C33 C 13 152.50 ? ? 1 ? ? ? ? ? C3 ? bmse010121 3 41 ? ? 1 1 ? 1 C32 C 13 152.50 ? ? 1 ? ? ? ? ? B5 ? bmse010121 3 42 ? ? 1 1 ? 1 C34 C 13 152.50 ? ? 1 ? ? ? ? ? C5 ? bmse010121 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 3 bmse010121 3 1 4 bmse010121 3 1 5 bmse010121 3 1 6 bmse010121 3 1 7 bmse010121 3 1 8 bmse010121 3 stop_ save_