################################### # 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 bmse010490 _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 bmse010490 1 2 '1D 13C' 1 $sample_1 bmse010490 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 ? ? bmse010490 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 C4 C 13 20.36 ? ? 1 ? ? ? A3AcMe ? bmse010490 1 2 1 1 1 C3 C 13 20.45 ? ? 1 ? ? ? A4AcMe ? bmse010490 1 3 1 1 1 C5 C 13 20.50 ? ? 1 ? ? ? B4AcMe ? bmse010490 1 4 1 1 1 C1 C 13 20.60 ? ? 4 ? ? ? AcMe ? bmse010490 1 5 1 1 1 C2 C 13 20.72 ? ? 4 ? ? ? AcMe ? bmse010490 1 6 1 1 1 C9 C 13 33.50 ? ? 1 ? ? ? BA ? bmse010490 1 7 1 1 1 C22 C 13 36.27 ? ? 1 ? ? ? BB ? bmse010490 1 8 1 1 1 C24 C 13 44.34 ? ? 1 ? ? ? B ? bmse010490 1 9 1 1 1 C29 C 13 47.51 ? ? 1 ? ? ? A ? bmse010490 1 10 1 1 1 C6 C 13 56.18 ? ? 1 ? ? ? OMe ? bmse010490 1 11 1 1 1 C14 C 13 63.57 ? ? 1 ? ? ? G ? bmse010490 1 12 1 1 1 C13 C 13 66.69 ? ? 1 ? ? ? BG ? bmse010490 1 13 1 1 1 C11 C 13 112.97 ? ? 1 ? ? ? B2 ? bmse010490 1 14 1 1 1 C12 C 13 124.12 ? ? 1 ? ? ? B5 ? bmse010490 1 15 1 1 1 C8 C 13 124.36 ? ? 1 ? ? ? A5 ? bmse010490 1 16 1 1 1 C10 C 13 124.92 ? ? 1 ? ? ? A2 ? bmse010490 1 17 1 1 1 C7 C 13 127.98 ? ? 1 ? ? ? A6 ? bmse010490 1 18 1 1 1 C23 C 13 131.84 ? ? 1 ? ? ? B6 ? bmse010490 1 19 1 1 1 C21 C 13 135.41 ? ? 1 ? ? ? B1 ? bmse010490 1 20 1 1 1 C28 C 13 139.26 ? ? 1 ? ? ? B4 ? bmse010490 1 21 1 1 1 C25 C 13 142.08 ? ? 1 ? ? ? A4 ? bmse010490 1 22 1 1 1 C27 C 13 143.41 ? ? 1 ? ? ? A3 ? bmse010490 1 23 1 1 1 C20 C 13 144.19 ? ? 1 ? ? ? A1 ? bmse010490 1 24 1 1 1 C26 C 13 150.55 ? ? 1 ? ? ? B3 ? bmse010490 1 25 1 1 1 C17 C 13 168.52 ? ? 1 ? ? ? A4AcC=O ? bmse010490 1 26 1 1 1 C5 C 13 168.63 ? ? 1 ? ? ? B4AcC=O ? bmse010490 1 27 1 1 1 C18 C 13 168.92 ? ? 1 ? ? ? A3AcC=O ? bmse010490 1 28 1 1 1 C15 C 13 171.04 ? ? 4 ? ? ? AcC=O ? bmse010490 1 29 1 1 1 C16 C 13 171.05 ? ? 4 ? ? ? AcC=O ? bmse010490 1 30 1 1 1 H49 H 1 2.00 ? ? 4 ? ? ? AcMe s bmse010490 1 31 1 1 1 H48 H 1 2.00 ? ? 4 ? ? ? AcMe s bmse010490 1 32 1 1 1 H47 H 1 2.00 ? ? 4 ? ? ? AcMe s bmse010490 1 33 1 1 1 H50 H 1 2.01 ? ? 4 ? ? ? AcMe s bmse010490 1 34 1 1 1 H51 H 1 2.01 ? ? 4 ? ? ? AcMe s bmse010490 1 35 1 1 1 H52 H 1 2.01 ? ? 4 ? ? ? AcMe s bmse010490 1 36 1 1 1 H53 H 1 2.10 ? ? 4 ? ? ? AcMe s bmse010490 1 37 1 1 1 H54 H 1 2.10 ? ? 4 ? ? ? AcMe s bmse010490 1 38 1 1 1 H55 H 1 2.10 ? ? 4 ? ? ? AcMe s bmse010490 1 39 1 1 1 H71 H 1 2.14 ? ? 1 ? ? ? B m bmse010490 1 40 1 1 1 H41 H 1 2.22 ? ? 4 ? ? ? AcMe s bmse010490 1 41 1 1 1 H43 H 1 2.22 ? ? 4 ? ? ? AcMe s bmse010490 1 42 1 1 1 H42 H 1 2.22 ? ? 4 ? ? ? AcMe s bmse010490 1 43 1 1 1 H44 H 1 2.24 ? ? 4 ? ? ? AcMe s bmse010490 1 44 1 1 1 H46 H 1 2.24 ? ? 4 ? ? ? AcMe s bmse010490 1 45 1 1 1 H45 H 1 2.24 ? ? 4 ? ? ? AcMe s bmse010490 1 46 1 1 1 H70 H 1 2.26 ? ? 1 ? ? ? BB m bmse010490 1 47 1 1 1 H61 H 1 2.90 ? ? 2 ? ? ? BA m bmse010490 1 48 1 1 1 H62 H 1 2.90 ? ? 2 ? ? ? BA m bmse010490 1 49 1 1 1 H57 H 1 3.78 ? ? 1 ? ? ? A3OMe 's assuming B3OMe' bmse010490 1 50 1 1 1 H56 H 1 3.78 ? ? 1 ? ? ? A3OMe 's assuming B3OMe' bmse010490 1 51 1 1 1 H58 H 1 3.78 ? ? 1 ? ? ? A3OMe 's assuming B3OMe' bmse010490 1 52 1 1 1 H68 H 1 3.90 ? ? 1 ? ? ? G1 dd bmse010490 1 53 1 1 1 H72 H 1 4.06 ? ? 1 ? ? ? A br,d bmse010490 1 54 1 1 1 H66 H 1 4.11 ? ? 1 ? ? ? BG1 dd bmse010490 1 55 1 1 1 H69 H 1 4.12 ? ? 1 ? ? ? G2 dd bmse010490 1 56 1 1 1 H67 H 1 4.22 ? ? 1 ? ? ? BG2 dd bmse010490 1 57 1 1 1 H65 H 1 6.34 ? ? 1 ? ? ? B5 d bmse010490 1 58 1 1 1 H64 H 1 6.88 ? ? 1 ? ? ? B2 br,s bmse010490 1 59 1 1 1 H63 H 1 7.04 ? ? 1 ? ? ? A2 d bmse010490 1 60 1 1 1 H59 H 1 7.10 ? ? 1 ? ? ? A6 dd bmse010490 1 61 1 1 1 H60 H 1 7.14 ? ? 1 ? ? ? A5 d bmse010490 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 4 bmse010490 1 1 5 bmse010490 1 2 28 bmse010490 1 2 29 bmse010490 1 3 30 bmse010490 1 3 31 bmse010490 1 3 32 bmse010490 1 3 33 bmse010490 1 3 34 bmse010490 1 3 35 bmse010490 1 3 36 bmse010490 1 3 37 bmse010490 1 3 38 bmse010490 1 4 40 bmse010490 1 4 41 bmse010490 1 4 42 bmse010490 1 4 43 bmse010490 1 4 44 bmse010490 1 4 45 bmse010490 1 5 47 bmse010490 1 5 48 bmse010490 1 stop_ save_