################################### # 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 bmse010468 _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 bmse010468 1 2 '1D 13C' 1 $sample_1 bmse010468 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 ? ? bmse010468 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 C41 C 13 55.15 ? ? 1 ? ? ? DB ? bmse010468 1 2 1 1 1 C42 C 13 55.15 ? ? 1 ? ? ? CB ? bmse010468 1 3 1 1 1 C4 C 13 56.22 ? ? 1 ? ? ? D3OMe ? bmse010468 1 4 1 1 1 C3 C 13 56.25 ? ? 1 ? ? ? A3OMe ? bmse010468 1 5 1 1 1 C5 C 13 56.25 ? ? 1 ? ? ? B3OMe ? bmse010468 1 6 1 1 1 C6 C 13 56.44 ? ? 1 ? ? ? C3OMe ? bmse010468 1 7 1 1 1 C22 C 13 61.82 ? ? 1 ? ? ? G ? bmse010468 1 8 1 1 1 C17 C 13 63.27 ? ? 1 ? ? ? BG ? bmse010468 1 9 1 1 1 C23 C 13 72.23 ? ? 1 ? ? ? DG ? bmse010468 1 10 1 1 1 C24 C 13 72.23 ? ? 1 ? ? ? CG ? bmse010468 1 11 1 1 1 C38 C 13 81.21 ? ? 1 ? ? ? A ? bmse010468 1 12 1 1 1 C37 C 13 85.38 ? ? 1 ? ? ? B ? bmse010468 1 13 1 1 1 C40 C 13 86.37 ? ? 1 ? ? ? CA ? bmse010468 1 14 1 1 1 C39 C 13 86.58 ? ? 1 ? ? ? DA ? bmse010468 1 15 1 1 1 C20 C 13 110.59 ? ? 1 ? ? ? D2 ? bmse010468 1 16 1 1 1 C18 C 13 111.05 ? ? 1 ? ? ? B2 ? bmse010468 1 17 1 1 1 C21 C 13 111.43 ? ? 1 ? ? ? C2 ? bmse010468 1 18 1 1 1 C19 C 13 112.21 ? ? 1 ? ? ? A2 ? bmse010468 1 19 1 1 1 C13 C 13 115.28 ? ? 1 ? ? ? A5 ? bmse010468 1 20 1 1 1 C14 C 13 115.50 ? ? 1 ? ? ? D5 ? bmse010468 1 21 1 1 1 C16 C 13 116.83 ? ? 1 ? ? ? C5 ? bmse010468 1 22 1 1 1 C12 C 13 118.96 ? ? 1 ? ? ? C6 ? bmse010468 1 23 1 1 1 C15 C 13 119.06 ? ? 1 ? ? ? B5 ? bmse010468 1 24 1 1 1 C11 C 13 119.61 ? ? 1 ? ? ? D6 ? bmse010468 1 25 1 1 1 C12 C 13 120.17 ? ? 1 ? ? ? B6 ? bmse010468 1 26 1 1 1 C10 C 13 121.53 ? ? 1 ? ? ? A6 ? bmse010468 1 27 1 1 1 C7 C 13 129.50 ? ? 1 ? ? ? BB ? bmse010468 1 28 1 1 1 C8 C 13 129.88 ? ? 1 ? ? ? BA ? bmse010468 1 29 1 1 1 C26 C 13 130.53 ? ? 1 ? ? ? A1 ? bmse010468 1 30 1 1 1 C25 C 13 132.78 ? ? 1 ? ? ? B1 ? bmse010468 1 31 1 1 1 C27 C 13 134.10 ? ? 1 ? ? ? D1 ? bmse010468 1 32 1 1 1 C28 C 13 136.29 ? ? 1 ? ? ? C1 ? bmse010468 1 33 1 1 1 C30 C 13 146.85 ? ? 1 ? ? ? D4 ? bmse010468 1 34 1 1 1 C29 C 13 147.24 ? ? 1 ? ? ? A4 ? bmse010468 1 35 1 1 1 C32 C 13 147.61 ? ? 1 ? ? ? C4 ? bmse010468 1 36 1 1 1 C33 C 13 148.15 ? ? 1 ? ? ? A3 ? bmse010468 1 37 1 1 1 C34 C 13 148.30 ? ? 1 ? ? ? D3 ? bmse010468 1 38 1 1 1 C36 C 13 151.12 ? ? 1 ? ? ? C3 ? bmse010468 1 39 1 1 1 C35 C 13 151.75 ? ? 1 ? ? ? B3 ? bmse010468 1 40 1 1 1 H96 H 1 5.45 ? ? 1 ? ? ? AA ? bmse010468 1 41 1 1 1 H95 H 1 4.55 ? ? 1 ? ? ? AB ? bmse010468 1 42 1 1 1 H89 H 1 3.82 ? ? 1 ? ? ? AG1 ? bmse010468 1 43 1 1 1 H90 H 1 3.92 ? ? 1 ? ? ? AG2 ? bmse010468 1 44 1 1 1 H98 H 1 4.63 ? ? 1 ? ? ? CA ? bmse010468 1 45 1 1 1 HX H 1 3.04 ? ? 1 ? ? ? CB ? bmse010468 1 46 1 1 1 H93 H 1 3.77 ? ? 1 ? ? ? CG1 ? bmse010468 1 47 1 1 1 H94 H 1 4.17 ? ? 1 ? ? ? CG2 ? bmse010468 1 stop_ save_