################################### # 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 bmse010498 _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 ; As this dimer contains a plane of symmetry the CS's are reported for one unit. ; 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 bmse010498 1 2 '1D 13C' 1 $sample_1 bmse010498 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 ? ? bmse010498 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 C2 C 13 20.26 ? ? 4 ? ? ? AcMe ? bmse010498 1 2 1 1 1 C4 C 13 20.61 ? ? 4 ? ? ? AcMe ? bmse010498 1 3 1 1 1 C6 C 13 20.93 ? ? 4 ? ? ? AcMe ? bmse010498 1 4 1 1 1 C8 C 13 56.17 ? ? 4 ? ? ? OMe ? bmse010498 1 5 1 1 1 C10 C 13 56.52 ? ? 4 ? ? ? OMe ? bmse010498 1 6 1 1 1 C24 C 13 63.51 ? ? 1 ? ? ? G ? bmse010498 1 7 1 1 1 C44 C 13 75.31 ? ? 1 ? ? ? A ? bmse010498 1 8 1 1 1 C42 C 13 80.70 ? ? 1 ? ? ? B ? bmse010498 1 9 1 1 1 C46 C 13 111.90 ? ? 1 ? ? ? A2 ? bmse010498 1 10 1 1 1 C16 C 13 113.72 ? ? 1 ? ? ? B2 ? bmse010498 1 11 1 1 1 C18 C 13 119.41 ? ? 1 ? ? ? B5 ? bmse010498 1 12 1 1 1 C20 C 13 121.64 ? ? 1 ? ? ? A6 ? bmse010498 1 13 1 1 1 C14 C 13 121.68 ? ? 1 ? ? ? B6 ? bmse010498 1 14 1 1 1 C12 C 13 123.87 ? ? 1 ? ? ? B1 ? bmse010498 1 15 1 1 1 C34 C 13 131.91 ? ? 1 ? ? ? A5 ? bmse010498 1 16 1 1 1 C32 C 13 135.93 ? ? 1 ? ? ? A1 ? bmse010498 1 17 1 1 1 C46 C 13 138.48 ? ? 1 ? ? ? A4 ? bmse010498 1 18 1 1 1 C38 C 13 148.99 ? ? 1 ? ? ? B4 ? bmse010498 1 19 1 1 1 C36 C 13 151.87 ? ? 1 ? ? ? B3 ? bmse010498 1 20 1 1 1 C40 C 13 152.58 ? ? 1 ? ? ? A3 ? bmse010498 1 21 1 1 1 C6 C 13 168.88 ? ? 1 ? ? ? 4AcC=O ? bmse010498 1 22 1 1 1 C4 C 13 170.09 ? ? 1 ? ? ? AAcC=O ? bmse010498 1 23 1 1 1 C26 C 13 170.71 ? ? 1 ? ? ? GAcC=O ? bmse010498 1 24 1 1 1 C24 C 13 62.95 ? ? 1 ? ? ? G 'erythro isomer' bmse010498 1 25 1 1 1 C44 C 13 74.59 ? ? 1 ? ? ? A 'erythro isomer' bmse010498 1 26 1 1 1 C42 C 13 80344 ? ? 1 ? ? ? B 'erythro isomer' bmse010498 1 27 1 1 1 C14 C 13 120.09 ? ? 1 ? ? ? B5 'erythro isomer' bmse010498 1 28 1 1 1 C38 C 13 124.19 ? ? 1 ? ? ? B1 'erythro isomer' bmse010498 1 29 1 1 1 C34 C 13 131.70 ? ? 1 ? ? ? A5 'erythro isomer' bmse010498 1 30 1 1 1 C46 C 13 138.36 ? ? 1 ? ? ? A4 'erythro isomer' bmse010498 1 31 1 1 1 C12 C 13 148.19 ? ? 1 ? ? ? B4 'erythro isomer' bmse010498 1 32 1 1 1 C16 C 13 152.11 ? ? 1 ? ? ? B3 'erythro isomer' bmse010498 1 33 1 1 1 H86 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010498 1 34 1 1 1 H88 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010498 1 35 1 1 1 H87 H 1 3.77 ? ? 4 ? ? ? OMe s bmse010498 1 36 1 1 1 H93 H 1 3.85 ? ? 4 ? ? ? OMe s bmse010498 1 37 1 1 1 H94 H 1 3.85 ? ? 4 ? ? ? OMe s bmse010498 1 38 1 1 1 H92 H 1 3.85 ? ? 4 ? ? ? OMe s bmse010498 1 39 1 1 1 H109 H 1 4.09 ? ? 2 ? ? ? G1 m bmse010498 1 40 1 1 1 H110 H 1 4.29 ? ? 2 ? ? ? G2 m bmse010498 1 41 1 1 1 H112 H 1 4.78 ? ? 1 ? ? ? B m bmse010498 1 42 1 1 1 H114 H 1 6.08 ? ? 1 ? ? ? A d bmse010498 1 43 1 1 1 H104 H 1 6.85 0.50 ? 1 ? ? ? A6 m bmse010498 1 44 1 1 1 H102 H 1 6.85 0.50 ? 1 ? ? ? B6 m bmse010498 1 45 1 1 1 H96 H 1 6.08 ? ? 1 ? ? ? B1 m bmse010498 1 46 1 1 1 H100 H 1 6.96 ? ? 1 ? ? ? B2 m bmse010498 1 47 1 1 1 H102 H 1 6.99 ? ? 1 ? ? ? B5 m bmse010498 1 48 1 1 1 H103 H 1 7.02 ? ? 1 ? ? ? A2 m bmse010498 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 1 bmse010498 1 1 2 bmse010498 1 1 3 bmse010498 1 2 5 bmse010498 1 2 6 bmse010498 1 3 33 bmse010498 1 3 34 bmse010498 1 3 35 bmse010498 1 3 36 bmse010498 1 3 37 bmse010498 1 3 38 bmse010498 1 4 39 bmse010498 1 4 40 bmse010498 1 stop_ save_