################################### # 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 bmse010478 _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 bmse010478 1 2 '1D 13C' 1 $sample_1 bmse010478 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 ? ? bmse010478 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 13.82 ? ? 1 ? ? ? AGCH3 ? bmse010478 1 2 1 1 1 C1 C 13 14.93 ? ? 1 ? ? ? CH3 ? bmse010478 1 3 1 1 1 C3 C 13 20.10 ? ? 1 ? ? ? CH3 ? bmse010478 1 4 1 1 1 C4 C 13 55.54 ? ? 1 ? ? ? OMe ? bmse010478 1 5 1 1 1 C5 C 13 55.63 ? ? 1 ? ? ? OMe ? bmse010478 1 6 1 1 1 C6 C 13 61.01 ? ? 1 ? ? ? 4CH2 ? bmse010478 1 7 1 1 1 C7 C 13 61.84 ? ? 1 ? ? ? ACH2 ? bmse010478 1 8 1 1 1 C14 C 13 64.82 ? ? 1 ? ? ? BCH2 ? bmse010478 1 9 1 1 1 C15 C 13 64.82 ? ? 1 ? ? ? BCH2 ? bmse010478 1 10 1 1 1 C26 C 13 73.57 ? ? 1 ? ? ? A ? bmse010478 1 11 1 1 1 C27 C 13 83.09 ? ? 1 ? ? ? B ? bmse010478 1 12 1 1 1 CX1 C 13 100.92 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 13 1 1 1 CX2 C 13 103.59 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 14 1 1 1 CX3 C 13 110.04 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 15 1 1 1 CX4 C 13 110.76 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 16 1 1 1 CX5 C 13 117.40 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 17 1 1 1 CX6 C 13 118.63 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 18 1 1 1 CX7 C 13 119.09 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 19 1 1 1 CX8 C 13 120.07 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 20 1 1 1 CX9 C 13 124.08 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 21 1 1 1 CX10 C 13 131.25 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 22 1 1 1 CX11 C 13 133.82 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 23 1 1 1 CX12 C 13 133.84 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 24 1 1 1 CX13 C 13 134.08 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 25 1 1 1 CX14 C 13 145.39 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 26 1 1 1 CX15 C 13 147.22 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 27 1 1 1 CX16 C 13 150.12 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 28 1 1 1 CX17 C 13 150.40 ? ? 1 ? ? ? ? 'Unassigned by author' bmse010478 1 29 1 1 1 C28 C 13 169.03 ? ? 1 ? ? ? G ? bmse010478 1 30 1 1 1 H39 H 1 1.47 ? ? 1 ? ? ? CH3 ? bmse010478 1 31 1 1 1 H40 H 1 1.47 ? ? 1 ? ? ? CH3 ? bmse010478 1 32 1 1 1 H41 H 1 1.47 ? ? 1 ? ? ? CH3 ? bmse010478 1 33 1 1 1 H45 H 1 1.47 ? ? 1 ? ? ? CH3 ? bmse010478 1 34 1 1 1 H46 H 1 1.47 ? ? 1 ? ? ? CH3 ? bmse010478 1 35 1 1 1 H47 H 1 1.47 ? ? 1 ? ? ? CH3 ? bmse010478 1 36 1 1 1 H73 H 1 4.56 ? ? 1 ? ? ? Bt ? bmse010478 1 37 1 1 1 H73 H 1 4.72 ? ? 1 ? ? ? Be ? bmse010478 1 38 1 1 1 H72 H 1 5.06 ? ? 1 ? ? ? At ? bmse010478 1 39 1 1 1 H72 H 1 5.13 ? ? 1 ? ? ? Ae ? bmse010478 1 40 1 1 1 H70 H 1 5.32 ? ? 1 ? ? ? A4CH ? bmse010478 1 41 1 1 1 H71 H 1 5.36 ? ? 1 ? ? ? BG ? bmse010478 1 42 1 1 1 H63 H 1 6.03 ? ? 1 ? ? ? BB ? bmse010478 1 43 1 1 1 H59 H 1 6.66 ? ? 1 ? ? ? BA ? bmse010478 1 stop_ save_