################################### # 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 bmse010189 _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 1H' 1 $sample_1 bmse010189 1 2 '1D 13C' 1 $sample_1 bmse010189 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 ? ? bmse010189 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 1 1 C1 C 13 10.01 ? ? 1 ? ? ? ? ? G ? bmse010189 1 2 ? 1 1 1 1 1 C2 C 13 10.01 ? ? 1 ? ? ? ? ? G ? bmse010189 1 3 ? 1 1 1 1 1 C5 C 13 20.37 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 4 ? 1 1 1 1 1 C6 C 13 20.37 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 5 ? 1 1 1 1 1 C3 C 13 21.23 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 6 ? 1 1 1 1 1 C4 C 13 21.23 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 7 ? 1 1 1 1 1 C9 C 13 29.46 ? ? 1 ? ? ? ? ? B ? bmse010189 1 8 ? 1 1 1 1 1 C10 C 13 29.46 ? ? 1 ? ? ? ? ? B ? bmse010189 1 9 ? 1 1 1 1 1 C7 C 13 56.10 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 10 ? 1 1 1 1 1 C8 C 13 56.10 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 11 ? 1 1 1 1 1 C23 C 13 76.86 ? ? 1 ? ? ? ? ? A ? bmse010189 1 12 ? 1 1 1 1 1 C24 C 13 76.86 ? ? 1 ? ? ? ? ? A ? bmse010189 1 13 ? 1 1 1 1 1 C13 C 13 110.14 ? ? 1 ? ? ? ? ? 2 ? bmse010189 1 14 ? 1 1 1 1 1 C14 C 13 110.14 ? ? 1 ? ? ? ? ? 2 ? bmse010189 1 15 ? 1 1 1 1 1 C11 C 13 120.24 ? ? 1 ? ? ? ? ? 6 ? bmse010189 1 16 ? 1 1 1 1 1 C12 C 13 120.24 ? ? 1 ? ? ? ? ? 6 ? bmse010189 1 17 ? 1 1 1 1 1 C21 C 13 131.15 ? ? 1 ? ? ? ? ? 5 ? bmse010189 1 18 ? 1 1 1 1 1 C22 C 13 131.15 ? ? 1 ? ? ? ? ? 5 ? bmse010189 1 19 ? 1 1 1 1 1 C27 C 13 137.00 ? ? 1 ? ? ? ? ? 4 ? bmse010189 1 20 ? 1 1 1 1 1 C28 C 13 137.00 ? ? 1 ? ? ? ? ? 4 ? bmse010189 1 21 ? 1 1 1 1 1 C19 C 13 138.66 ? ? 1 ? ? ? ? ? 1 ? bmse010189 1 22 ? 1 1 1 1 1 C20 C 13 138.66 ? ? 1 ? ? ? ? ? 1 ? bmse010189 1 23 ? 1 1 1 1 1 C25 C 13 151.37 ? ? 1 ? ? ? ? ? 3 ? bmse010189 1 24 ? 1 1 1 1 1 C26 C 13 151.37 ? ? 1 ? ? ? ? ? 3 ? bmse010189 1 25 ? 1 1 1 1 1 C17 C 13 168.76 ? ? 1 ? ? ? ? ? AcC=O ? bmse010189 1 26 ? 1 1 1 1 1 C18 C 13 168.76 ? ? 1 ? ? ? ? ? AcC=O ? bmse010189 1 27 ? 1 1 1 1 1 C15 C 13 170.36 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010189 1 28 ? 1 1 1 1 1 C16 C 13 170.36 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010189 1 29 ? 1 1 1 1 1 H45 H 1 0.90 ? ? 1 ? ? ? ? ? G ? bmse010189 1 30 ? 1 1 1 1 1 H46 H 1 0.90 ? ? 1 ? ? ? ? ? G ? bmse010189 1 31 ? 1 1 1 1 1 H47 H 1 0.90 ? ? 1 ? ? ? ? ? G ? bmse010189 1 32 ? 1 1 1 1 1 H50 H 1 0.90 ? ? 1 ? ? ? ? ? G ? bmse010189 1 33 ? 1 1 1 1 1 H49 H 1 0.90 ? ? 1 ? ? ? ? ? G ? bmse010189 1 34 ? 1 1 1 1 1 H48 H 1 0.90 ? ? 1 ? ? ? ? ? G ? bmse010189 1 35 ? 1 1 1 1 1 H63 H 1 1.85 ? ? 1 ? ? ? ? ? B ? bmse010189 1 36 ? 1 1 1 1 1 H64 H 1 1.85 ? ? 1 ? ? ? ? ? B ? bmse010189 1 37 ? 1 1 1 1 1 H65 H 1 1.85 ? ? 1 ? ? ? ? ? B ? bmse010189 1 38 ? 1 1 1 1 1 H66 H 1 1.85 ? ? 1 ? ? ? ? ? B ? bmse010189 1 39 ? 1 1 1 1 1 H53 H 1 2.08 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 40 ? 1 1 1 1 1 H52 H 1 2.08 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 41 ? 1 1 1 1 1 H51 H 1 2.08 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 42 ? 1 1 1 1 1 H54 H 1 2.08 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 43 ? 1 1 1 1 1 H55 H 1 2.08 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 44 ? 1 1 1 1 1 H56 H 1 2.08 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 1 45 ? 1 1 1 1 1 H45 H 1 2.09 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 46 ? 1 1 1 1 1 H46 H 1 2.09 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 47 ? 1 1 1 1 1 H47 H 1 2.09 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 48 ? 1 1 1 1 1 H50 H 1 2.09 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 49 ? 1 1 1 1 1 H49 H 1 2.09 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 50 ? 1 1 1 1 1 H48 H 1 2.09 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 1 51 ? 1 1 1 1 1 H57 H 1 3.86 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 52 ? 1 1 1 1 1 H58 H 1 3.86 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 53 ? 1 1 1 1 1 H59 H 1 3.86 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 54 ? 1 1 1 1 1 H62 H 1 3.86 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 55 ? 1 1 1 1 1 H61 H 1 3.86 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 56 ? 1 1 1 1 1 H60 H 1 3.86 ? ? 1 ? ? ? ? ? OMe ? bmse010189 1 57 ? 1 1 1 1 1 H71 H 1 5.63 ? ? 1 ? ? ? ? ? A ? bmse010189 1 58 ? 1 1 1 1 1 H72 H 1 5.63 ? ? 1 ? ? ? ? ? A ? bmse010189 1 59 ? 1 1 1 1 1 H67 H 1 6.81 ? ? 1 ? ? ? ? ? 6 ? bmse010189 1 60 ? 1 1 1 1 1 H68 H 1 6.81 ? ? 1 ? ? ? ? ? 6 ? bmse010189 1 61 ? 1 1 1 1 1 H69 H 1 6.90 ? ? 1 ? ? ? ? ? 2 ? bmse010189 1 62 ? 1 1 1 1 1 H70 H 1 6.90 ? ? 1 ? ? ? ? ? 2 ? bmse010189 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 bmse010189 _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 3 '1D 1H' 2 $sample_2 bmse010189 2 4 '1D 13C' 2 $sample_2 bmse010189 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 ? ? bmse010189 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 1 1 C1 C 13 10.27 ? ? 1 ? ? ? ? ? G ? bmse010189 2 2 ? 1 1 1 1 1 C2 C 13 10.27 ? ? 1 ? ? ? ? ? G ? bmse010189 2 3 ? 1 1 1 1 1 C5 C 13 20.33 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 4 ? 1 1 1 1 1 C6 C 13 20.33 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 5 ? 1 1 1 1 1 C3 C 13 21.04 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 6 ? 1 1 1 1 1 C4 C 13 21.04 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 7 ? 1 1 1 1 1 C9 C 13 30.20 ? ? 1 ? ? ? ? ? B ? bmse010189 2 8 ? 1 1 1 1 1 C10 C 13 30.20 ? ? 1 ? ? ? ? ? B ? bmse010189 2 9 ? 1 1 1 1 1 C7 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 10 ? 1 1 1 1 1 C8 C 13 56.46 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 11 ? 1 1 1 1 1 C23 C 13 77.29 ? ? 1 ? ? ? ? ? A ? bmse010189 2 12 ? 1 1 1 1 1 C24 C 13 77.29 ? ? 1 ? ? ? ? ? A ? bmse010189 2 13 ? 1 1 1 1 1 C13 C 13 110.87 ? ? 1 ? ? ? ? ? 2 ? bmse010189 2 14 ? 1 1 1 1 1 C14 C 13 110.87 ? ? 1 ? ? ? ? ? 2 ? bmse010189 2 15 ? 1 1 1 1 1 C11 C 13 120.41 ? ? 1 ? ? ? ? ? 6 ? bmse010189 2 16 ? 1 1 1 1 1 C12 C 13 120.41 ? ? 1 ? ? ? ? ? 6 ? bmse010189 2 17 ? 1 1 1 1 1 C21 C 13 131.87 ? ? 1 ? ? ? ? ? 5 ? bmse010189 2 18 ? 1 1 1 1 1 C22 C 13 131.87 ? ? 1 ? ? ? ? ? 5 ? bmse010189 2 19 ? 1 1 1 1 1 C27 C 13 137.91 ? ? 1 ? ? ? ? ? 4 ? bmse010189 2 20 ? 1 1 1 1 1 C28 C 13 137.91 ? ? 1 ? ? ? ? ? 4 ? bmse010189 2 21 ? 1 1 1 1 1 C19 C 13 140.04 ? ? 1 ? ? ? ? ? 1 ? bmse010189 2 22 ? 1 1 1 1 1 C20 C 13 140.04 ? ? 1 ? ? ? ? ? 1 ? bmse010189 2 23 ? 1 1 1 1 1 C25 C 13 152.64 ? ? 1 ? ? ? ? ? 3 ? bmse010189 2 24 ? 1 1 1 1 1 C26 C 13 152.64 ? ? 1 ? ? ? ? ? 3 ? bmse010189 2 25 ? 1 1 1 1 1 C17 C 13 168.99 ? ? 1 ? ? ? ? ? AcC=O ? bmse010189 2 26 ? 1 1 1 1 1 C18 C 13 168.99 ? ? 1 ? ? ? ? ? AcC=O ? bmse010189 2 27 ? 1 1 1 1 1 C15 C 13 170.46 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010189 2 28 ? 1 1 1 1 1 C16 C 13 170.46 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010189 2 29 ? 1 1 1 1 1 H45 H 1 0.91 ? ? 1 ? ? ? ? ? G ? bmse010189 2 30 ? 1 1 1 1 1 H46 H 1 0.91 ? ? 1 ? ? ? ? ? G ? bmse010189 2 31 ? 1 1 1 1 1 H47 H 1 0.91 ? ? 1 ? ? ? ? ? G ? bmse010189 2 32 ? 1 1 1 1 1 H50 H 1 0.91 ? ? 1 ? ? ? ? ? G ? bmse010189 2 33 ? 1 1 1 1 1 H49 H 1 0.91 ? ? 1 ? ? ? ? ? G ? bmse010189 2 34 ? 1 1 1 1 1 H48 H 1 0.91 ? ? 1 ? ? ? ? ? G ? bmse010189 2 35 ? 1 1 1 1 1 H63 H 1 1.87 ? ? 1 ? ? ? ? ? B ? bmse010189 2 36 ? 1 1 1 1 1 H64 H 1 1.87 ? ? 1 ? ? ? ? ? B ? bmse010189 2 37 ? 1 1 1 1 1 H65 H 1 1.87 ? ? 1 ? ? ? ? ? B ? bmse010189 2 38 ? 1 1 1 1 1 H66 H 1 1.87 ? ? 1 ? ? ? ? ? B ? bmse010189 2 39 ? 1 1 1 1 1 H53 H 1 2.03 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 40 ? 1 1 1 1 1 H52 H 1 2.03 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 41 ? 1 1 1 1 1 H51 H 1 2.03 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 42 ? 1 1 1 1 1 H54 H 1 2.03 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 43 ? 1 1 1 1 1 H55 H 1 2.03 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 44 ? 1 1 1 1 1 H56 H 1 2.03 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 2 45 ? 1 1 1 1 1 H45 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 46 ? 1 1 1 1 1 H46 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 47 ? 1 1 1 1 1 H47 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 48 ? 1 1 1 1 1 H50 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 49 ? 1 1 1 1 1 H49 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 50 ? 1 1 1 1 1 H48 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 2 51 ? 1 1 1 1 1 H57 H 1 3.87 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 52 ? 1 1 1 1 1 H58 H 1 3.87 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 53 ? 1 1 1 1 1 H59 H 1 3.87 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 54 ? 1 1 1 1 1 H62 H 1 3.87 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 55 ? 1 1 1 1 1 H61 H 1 3.87 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 56 ? 1 1 1 1 1 H60 H 1 3.87 ? ? 1 ? ? ? ? ? OMe ? bmse010189 2 57 ? 1 1 1 1 1 H71 H 1 5.63 ? ? 1 ? ? ? ? ? A ? bmse010189 2 58 ? 1 1 1 1 1 H72 H 1 5.63 ? ? 1 ? ? ? ? ? A ? bmse010189 2 59 ? 1 1 1 1 1 H67 H 1 6.79 ? ? 1 ? ? ? ? ? 6 ? bmse010189 2 60 ? 1 1 1 1 1 H68 H 1 6.79 ? ? 1 ? ? ? ? ? 6 ? bmse010189 2 61 ? 1 1 1 1 1 H69 H 1 7.11 ? ? 1 ? ? ? ? ? 2 ? bmse010189 2 62 ? 1 1 1 1 1 H70 H 1 7.11 ? ? 1 ? ? ? ? ? 2 ? bmse010189 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 bmse010189 _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 5 '1D 1H' 3 $sample_3 bmse010189 3 6 '1D 13C' 3 $sample_3 bmse010189 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 ? ? bmse010189 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 1 1 C1 C 13 9.81 ? ? 1 ? ? ? ? ? G ? bmse010189 3 2 ? 1 1 1 1 1 C2 C 13 9.81 ? ? 1 ? ? ? ? ? G ? bmse010189 3 3 ? 1 1 1 1 1 C5 C 13 19.99 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 4 ? 1 1 1 1 1 C6 C 13 19.99 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 5 ? 1 1 1 1 1 C3 C 13 20.82 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 6 ? 1 1 1 1 1 C4 C 13 20.82 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 7 ? 1 1 1 1 1 C9 C 13 28.90 ? ? 1 ? ? ? ? ? B ? bmse010189 3 8 ? 1 1 1 1 1 C10 C 13 28.90 ? ? 1 ? ? ? ? ? B ? bmse010189 3 9 ? 1 1 1 1 1 C7 C 13 56.04 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 10 ? 1 1 1 1 1 C8 C 13 56.04 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 11 ? 1 1 1 1 1 C23 C 13 76.03 ? ? 1 ? ? ? ? ? A ? bmse010189 3 12 ? 1 1 1 1 1 C24 C 13 76.03 ? ? 1 ? ? ? ? ? A ? bmse010189 3 13 ? 1 1 1 1 1 C13 C 13 110.20 ? ? 1 ? ? ? ? ? 2 ? bmse010189 3 14 ? 1 1 1 1 1 C14 C 13 110.20 ? ? 1 ? ? ? ? ? 2 ? bmse010189 3 15 ? 1 1 1 1 1 C11 C 13 118.88 ? ? 1 ? ? ? ? ? 6 ? bmse010189 3 16 ? 1 1 1 1 1 C12 C 13 118.88 ? ? 1 ? ? ? ? ? 6 ? bmse010189 3 17 ? 1 1 1 1 1 C21 C 13 130.12 ? ? 1 ? ? ? ? ? 5 ? bmse010189 3 18 ? 1 1 1 1 1 C22 C 13 130.12 ? ? 1 ? ? ? ? ? 5 ? bmse010189 3 19 ? 1 1 1 1 1 C27 C 13 136.15 ? ? 1 ? ? ? ? ? 4 ? bmse010189 3 20 ? 1 1 1 1 1 C28 C 13 136.15 ? ? 1 ? ? ? ? ? 4 ? bmse010189 3 21 ? 1 1 1 1 1 C19 C 13 138.82 ? ? 1 ? ? ? ? ? 1 ? bmse010189 3 22 ? 1 1 1 1 1 C20 C 13 138.82 ? ? 1 ? ? ? ? ? 1 ? bmse010189 3 23 ? 1 1 1 1 1 C25 C 13 151.14 ? ? 1 ? ? ? ? ? 3 ? bmse010189 3 24 ? 1 1 1 1 1 C26 C 13 151.14 ? ? 1 ? ? ? ? ? 3 ? bmse010189 3 25 ? 1 1 1 1 1 C17 C 13 168.33 ? ? 1 ? ? ? ? ? AcC=O ? bmse010189 3 26 ? 1 1 1 1 1 C18 C 13 168.33 ? ? 1 ? ? ? ? ? AcC=O ? bmse010189 3 27 ? 1 1 1 1 1 C15 C 13 169.84 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010189 3 28 ? 1 1 1 1 1 C16 C 13 169.84 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010189 3 29 ? 1 1 1 1 1 H45 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010189 3 30 ? 1 1 1 1 1 H46 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010189 3 31 ? 1 1 1 1 1 H47 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010189 3 32 ? 1 1 1 1 1 H50 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010189 3 33 ? 1 1 1 1 1 H49 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010189 3 34 ? 1 1 1 1 1 H48 H 1 0.86 ? ? 1 ? ? ? ? ? G ? bmse010189 3 35 ? 1 1 1 1 1 H63 H 1 1.81 ? ? 1 ? ? ? ? ? B ? bmse010189 3 36 ? 1 1 1 1 1 H64 H 1 1.81 ? ? 1 ? ? ? ? ? B ? bmse010189 3 37 ? 1 1 1 1 1 H65 H 1 1.81 ? ? 1 ? ? ? ? ? B ? bmse010189 3 38 ? 1 1 1 1 1 H66 H 1 1.81 ? ? 1 ? ? ? ? ? B ? bmse010189 3 39 ? 1 1 1 1 1 H53 H 1 2.02 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 40 ? 1 1 1 1 1 H52 H 1 2.02 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 41 ? 1 1 1 1 1 H51 H 1 2.02 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 42 ? 1 1 1 1 1 H54 H 1 2.02 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 43 ? 1 1 1 1 1 H55 H 1 2.02 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 44 ? 1 1 1 1 1 H56 H 1 2.02 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010189 3 45 ? 1 1 1 1 1 H45 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 46 ? 1 1 1 1 1 H46 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 47 ? 1 1 1 1 1 H47 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 48 ? 1 1 1 1 1 H50 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 49 ? 1 1 1 1 1 H49 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 50 ? 1 1 1 1 1 H48 H 1 2.07 ? ? 1 ? ? ? ? ? AAcMe ? bmse010189 3 51 ? 1 1 1 1 1 H57 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 52 ? 1 1 1 1 1 H58 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 53 ? 1 1 1 1 1 H59 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 54 ? 1 1 1 1 1 H62 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 55 ? 1 1 1 1 1 H61 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 56 ? 1 1 1 1 1 H60 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010189 3 57 ? 1 1 1 1 1 H71 H 1 5.58 ? ? 1 ? ? ? ? ? A ? bmse010189 3 58 ? 1 1 1 1 1 H72 H 1 5.58 ? ? 1 ? ? ? ? ? A ? bmse010189 3 59 ? 1 1 1 1 1 H67 H 1 6.67 ? ? 1 ? ? ? ? ? 6 ? bmse010189 3 60 ? 1 1 1 1 1 H68 H 1 6.67 ? ? 1 ? ? ? ? ? 6 ? bmse010189 3 61 ? 1 1 1 1 1 H69 H 1 7.11 ? ? 1 ? ? ? ? ? 2 ? bmse010189 3 62 ? 1 1 1 1 1 H70 H 1 7.11 ? ? 1 ? ? ? ? ? 2 ? bmse010189 3 stop_ save_