################################### # 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 bmse010337 _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 bmse010337 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 ? ? bmse010337 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 20.60 ? ? 1 ? ? ? ? ? GAcMe ? bmse010337 1 2 ? 1 1 1 1 1 C3 C 13 20.68 ? ? 1 ? ? ? ? ? AAcMe ? bmse010337 1 3 ? 1 1 1 1 1 C2 C 13 20.94 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010337 1 4 ? 1 1 1 1 1 C4 C 13 55.90 ? ? 1 ? ? ? ? ? OMe ? bmse010337 1 5 ? 1 1 1 1 1 C5 C 13 55.98 ? ? 1 ? ? ? ? ? OMe ? bmse010337 1 6 ? 1 1 1 1 1 C15 C 13 62.81 ? ? 1 ? ? ? ? ? G ? bmse010337 1 7 ? 1 1 1 1 1 C26 C 13 74.14 ? ? 1 ? ? ? ? ? A ? bmse010337 1 8 ? 1 1 1 1 1 C25 C 13 79.67 ? ? 1 ? ? ? ? ? B ? bmse010337 1 9 ? 1 1 1 1 1 C13 C 13 111.28 ? ? 1 ? ? ? ? ? B2 ? bmse010337 1 10 ? 1 1 1 1 1 C14 C 13 111.58 ? ? 1 ? ? ? ? ? A2 ? bmse010337 1 11 ? 1 1 1 1 1 C10 C 13 117.36 ? ? 1 ? ? ? ? ? B5 ? bmse010337 1 12 ? 1 1 1 1 1 C9 C 13 119.48 ? ? 1 ? ? ? ? ? A6 ? bmse010337 1 13 ? 1 1 1 1 1 C11 C 13 122.71 ? ? 1 ? ? ? ? ? A5 ? bmse010337 1 14 ? 1 1 1 1 1 C8 C 13 122.89 ? ? 1 ? ? ? ? ? B6 ? bmse010337 1 15 ? 1 1 1 1 1 C6 C 13 127.40 ? ? 1 ? ? ? ? ? BB ? bmse010337 1 16 ? 1 1 1 1 1 C19 C 13 128.88 ? ? 1 ? ? ? ? ? B1 ? bmse010337 1 17 ? 1 1 1 1 1 C20 C 13 134.87 ? ? 1 ? ? ? ? ? A1 ? bmse010337 1 18 ? 1 1 1 1 1 C21 C 13 140.01 ? ? 1 ? ? ? ? ? A4 ? bmse010337 1 19 ? 1 1 1 1 1 C22 C 13 150.72 ? ? 1 ? ? ? ? ? B4 ? bmse010337 1 20 ? 1 1 1 1 1 C23 C 13 150.68 ? ? 1 ? ? ? ? ? B3 ? bmse010337 1 21 ? 1 1 1 1 1 C24 C 13 151.16 ? ? 1 ? ? ? ? ? A3 ? bmse010337 1 22 ? 1 1 1 1 1 C7 C 13 152.26 ? ? 1 ? ? ? ? ? BA ? bmse010337 1 23 ? 1 1 1 1 1 C17 C 13 168.72 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010337 1 24 ? 1 1 1 1 1 C18 C 13 169.41 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010337 1 25 ? 1 1 1 1 1 C16 C 13 170.48 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010337 1 26 ? 1 1 1 1 1 C12 C 13 193.43 ? ? 1 ? ? ? ? ? BG ? bmse010337 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 bmse010337 _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 bmse010337 2 3 '1D 13C' 2 $sample_2 bmse010337 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 ? ? bmse010337 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 20.43 ? ? 1 ? ? ? ? ? GAcMe ? bmse010337 2 2 ? 1 1 1 1 1 C3 C 13 20.57 ? ? 1 ? ? ? ? ? AAcMe ? bmse010337 2 3 ? 1 1 1 1 1 C2 C 13 20.88 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010337 2 4 ? 1 1 1 1 1 C4 C 13 56.30 ? ? 1 ? ? ? ? ? OMe ? bmse010337 2 5 ? 1 1 1 1 1 C5 C 13 56.41 ? ? 1 ? ? ? ? ? OMe ? bmse010337 2 6 ? 1 1 1 1 1 C15 C 13 63.45 ? ? 1 ? ? ? ? ? G ? bmse010337 2 7 ? 1 1 1 1 1 C26 C 13 75.19 ? ? 1 ? ? ? ? ? A ? bmse010337 2 8 ? 1 1 1 1 1 C25 C 13 80.26 ? ? 1 ? ? ? ? ? B ? bmse010337 2 9 ? 1 1 1 1 1 C13 C 13 112.56 ? ? 1 ? ? ? ? ? B2 ? bmse010337 2 10 ? 1 1 1 1 1 C14 C 13 112.66 ? ? 1 ? ? ? ? ? A2 ? bmse010337 2 11 ? 1 1 1 1 1 C10 C 13 117.85 ? ? 1 ? ? ? ? ? B5 ? bmse010337 2 12 ? 1 1 1 1 1 C9 C 13 120.34 ? ? 1 ? ? ? ? ? A6 ? bmse010337 2 13 ? 1 1 1 1 1 C11 C 13 123.61 ? ? 1 ? ? ? ? ? A5 ? bmse010337 2 14 ? 1 1 1 1 1 C8 C 13 123.76 ? ? 1 ? ? ? ? ? B6 ? bmse010337 2 15 ? 1 1 1 1 1 C6 C 13 128.23 ? ? 1 ? ? ? ? ? BB ? bmse010337 2 16 ? 1 1 1 1 1 C19 C 13 129.89 ? ? 1 ? ? ? ? ? B1 ? bmse010337 2 17 ? 1 1 1 1 1 C20 C 13 136.40 ? ? 1 ? ? ? ? ? A1 ? bmse010337 2 18 ? 1 1 1 1 1 C21 C 13 140.99 ? ? 1 ? ? ? ? ? A4 ? bmse010337 2 19 ? 1 1 1 1 1 C22 C 13 151.73 ? ? 1 ? ? ? ? ? B4 ? bmse010337 2 20 ? 1 1 1 1 1 C23 C 13 151.73 ? ? 1 ? ? ? ? ? B3 ? bmse010337 2 21 ? 1 1 1 1 1 C24 C 13 152.26 ? ? 1 ? ? ? ? ? A3 ? bmse010337 2 22 ? 1 1 1 1 1 C7 C 13 153.29 ? ? 1 ? ? ? ? ? BA ? bmse010337 2 23 ? 1 1 1 1 1 C17 C 13 168.87 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010337 2 24 ? 1 1 1 1 1 C18 C 13 169.85 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010337 2 25 ? 1 1 1 1 1 C16 C 13 170.66 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010337 2 26 ? 1 1 1 1 1 C12 C 13 193.61 ? ? 1 ? ? ? ? ? BG ? bmse010337 2 27 ? 1 1 1 1 1 H39 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 28 ? 1 1 1 1 1 H37 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 29 ? 1 1 1 1 1 H38 H 1 2.01 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 30 ? 1 1 1 1 1 H41 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 31 ? 1 1 1 1 1 H40 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 32 ? 1 1 1 1 1 H42 H 1 2.08 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 33 ? 1 1 1 1 1 H45 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 34 ? 1 1 1 1 1 H44 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 35 ? 1 1 1 1 1 H43 H 1 2.21 ? ? 4 ? ? ? ? ? AcMe ? bmse010337 2 36 ? 1 1 1 1 1 H47 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2 37 ? 1 1 1 1 1 H46 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2 38 ? 1 1 1 1 1 H48 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2 39 ? 1 1 1 1 1 H49 H 1 3.91 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2 40 ? 1 1 1 1 1 H50 H 1 3.91 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2 41 ? 1 1 1 1 1 H51 H 1 3.91 ? ? 4 ? ? ? ? ? OMe ? bmse010337 2 42 ? 1 1 1 1 1 H61 H 1 4.07 ? ? 1 ? ? ? ? ? G1 ? bmse010337 2 43 ? 1 1 1 1 1 H62 H 1 4.28 ? ? 1 ? ? ? ? ? G2 ? bmse010337 2 44 ? 1 1 1 1 1 H63 H 1 4.96 ? ? 1 ? ? ? ? ? B ? bmse010337 2 45 ? 1 1 1 1 1 H64 H 1 6.11 ? ? 1 ? ? ? ? ? A ? bmse010337 2 46 ? 1 1 1 1 1 H52 H 1 6.70 ? ? 1 ? ? ? ? ? BB ? bmse010337 2 47 ? 1 1 1 1 1 H57 H 1 7.03 ? ? 1 ? ? ? ? ? A5 ? bmse010337 2 48 ? 1 1 1 1 1 H55 H 1 7.08 ? ? 1 ? ? ? ? ? A6 ? bmse010337 2 49 ? 1 1 1 1 1 H56 H 1 7.15 ? ? 1 ? ? ? ? ? B5 ? bmse010337 2 50 ? 1 1 1 1 1 H60 H 1 7.24 ? ? 1 ? ? ? ? ? A2 ? bmse010337 2 51 ? 1 1 1 1 1 H54 H 1 7.25 ? ? 1 ? ? ? ? ? B6 ? bmse010337 2 52 ? 1 1 1 1 1 H59 H 1 7.40 ? ? 1 ? ? ? ? ? B2 ? bmse010337 2 53 ? 1 1 1 1 1 H53 H 1 7.59 ? ? 1 ? ? ? ? ? BA ? bmse010337 2 54 ? 1 1 1 1 1 H58 H 1 9.66 ? ? 1 ? ? ? ? ? BG ? bmse010337 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 27 bmse010337 2 1 28 bmse010337 2 1 29 bmse010337 2 1 30 bmse010337 2 1 31 bmse010337 2 1 32 bmse010337 2 1 33 bmse010337 2 1 34 bmse010337 2 1 35 bmse010337 2 2 36 bmse010337 2 2 37 bmse010337 2 2 38 bmse010337 2 2 39 bmse010337 2 2 40 bmse010337 2 2 41 bmse010337 2 stop_ save_