################################### # 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 bmse010153 _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 bmse010153 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 ? ? bmse010153 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 C1 C 13 20.69 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 1 2 ? ? 1 1 ? 1 C2 C 13 20.75 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 1 3 ? ? 1 1 ? 1 C4 C 13 20.79 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 1 4 ? ? 1 1 ? 1 C5 C 13 21.09 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 1 5 ? ? 1 1 ? 1 C3 C 13 21.09 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010153 1 6 ? ? 1 1 ? 1 C6 C 13 55.80 ? ? 4 ? ? ? ? ? OMe ? bmse010153 1 7 ? ? 1 1 ? 1 C7 C 13 55.90 ? ? 4 ? ? ? ? ? OMe ? bmse010153 1 8 ? ? 1 1 ? 1 C8 C 13 56.04 ? ? 4 ? ? ? ? ? OMe ? bmse010153 1 9 ? ? 1 1 ? 1 C9 C 13 56.04 ? ? 4 ? ? ? ? ? OMe ? bmse010153 1 10 ? ? 1 1 ? 1 C20 C 13 62.74 ? ? 1 ? ? ? ? ? AG ? bmse010153 1 11 ? ? 1 1 ? 1 C19 C 13 63.16 ? ? 1 ? ? ? ? ? BG ? bmse010153 1 12 ? ? 1 1 ? 1 C36 C 13 73.99 ? ? 1 ? ? ? ? ? AA ? bmse010153 1 13 ? ? 1 1 ? 1 C37 C 13 74.87 ? ? 1 ? ? ? ? ? BA ? bmse010153 1 14 ? ? 1 1 ? 1 C34 C 13 80.36 ? ? 1 ? ? ? ? ? BB ? bmse010153 1 15 ? ? 1 1 ? 1 C35 C 13 80.78 ? ? 1 ? ? ? ? ? AB ? bmse010153 1 16 ? ? 1 1 ? 1 C17 C 13 104.30 ? ? 1 ? ? ? ? ? B2 ? bmse010153 1 17 ? ? 1 1 ? 1 C18 C 13 104.30 ? ? 1 ? ? ? ? ? B6 ? bmse010153 1 18 ? ? 1 1 ? 1 C16 C 13 111.60 ? ? 1 ? ? ? ? ? A2 ? bmse010153 1 19 ? ? 1 1 ? 1 C12 C 13 112.49 ? ? 1 ? ? ? ? ? C2 ? bmse010153 1 20 ? ? 1 1 ? 1 C13 C 13 118.50 ? ? 1 ? ? ? ? ? C5 ? bmse010153 1 21 ? ? 1 1 ? 1 C14 C 13 119.24 ? ? 1 ? ? ? ? ? A6 ? bmse010153 1 22 ? ? 1 1 ? 1 C11 C 13 120.98 ? ? 1 ? ? ? ? ? C6 ? bmse010153 1 23 ? ? 1 1 ? 1 C15 C 13 122.37 ? ? 1 ? ? ? ? ? A5 ? bmse010153 1 24 ? ? 1 1 ? 1 C10 C 13 123.24 ? ? 1 ? ? ? ? ? C1 ? bmse010153 1 25 ? ? 1 1 ? 1 C27 C 13 132.59 ? ? 1 ? ? ? ? ? B1 ? bmse010153 1 26 ? ? 1 1 ? 1 C38 C 13 135.35 ? ? 1 ? ? ? ? ? B4 ? bmse010153 1 27 ? ? 1 1 ? 1 C26 C 13 136.03 ? ? 1 ? ? ? ? ? A1 ? bmse010153 1 28 ? ? 1 1 ? 1 C30 C 13 139.49 ? ? 1 ? ? ? ? ? A4 ? bmse010153 1 29 ? ? 1 1 ? 1 C29 C 13 148.00 ? ? 1 ? ? ? ? ? C4 ? bmse010153 1 30 ? ? 1 1 ? 1 C28 C 13 150.77 ? ? 1 ? ? ? ? ? C3 ? bmse010153 1 31 ? ? 1 1 ? 1 C31 C 13 150.77 ? ? 1 ? ? ? ? ? A3 ? bmse010153 1 32 ? ? 1 1 ? 1 C32 C 13 153.14 ? ? 1 ? ? ? ? ? B3 ? bmse010153 1 33 ? ? 1 1 ? 1 C33 C 13 153.14 ? ? 1 ? ? ? ? ? B5 ? bmse010153 1 34 ? ? 1 1 ? 1 C23 C 13 168.84 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010153 1 35 ? ? 1 1 ? 1 C24 C 13 169.49 ? ? 4 ? ? ? ? ? AAcC=O ? bmse010153 1 36 ? ? 1 1 ? 1 C25 C 13 169.76 ? ? 4 ? ? ? ? ? AAcC=O ? bmse010153 1 37 ? ? 1 1 ? 1 C21 C 13 170.51 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010153 1 38 ? ? 1 1 ? 1 C22 C 13 170.82 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010153 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 bmse010153 1 1 2 bmse010153 1 2 3 bmse010153 1 2 4 bmse010153 1 3 6 bmse010153 1 3 7 bmse010153 1 3 8 bmse010153 1 3 9 bmse010153 1 4 35 bmse010153 1 4 36 bmse010153 1 4 37 bmse010153 1 4 38 bmse010153 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 bmse010153 _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 bmse010153 2 3 '1D 13C' 2 $sample_2 bmse010153 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 ? ? bmse010153 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 C1 C 13 20.48 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 2 ? ? 1 1 ? 1 C2 C 13 20.58 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 3 ? ? 1 1 ? 1 C4 C 13 20.67 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 4 ? ? 1 1 ? 1 C5 C 13 20.92 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 5 ? ? 1 1 ? 1 C3 C 13 20.96 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010153 2 6 ? ? 1 1 ? 1 C6 C 13 56.19 ? ? 4 ? ? ? ? ? OMe ? bmse010153 2 7 ? ? 1 1 ? 1 C7 C 13 56.24 ? ? 4 ? ? ? ? ? OMe ? bmse010153 2 8 ? ? 1 1 ? 1 C8 C 13 56.43 ? ? 4 ? ? ? ? ? OMe ? bmse010153 2 9 ? ? 1 1 ? 1 C9 C 13 56.43 ? ? 4 ? ? ? ? ? OMe ? bmse010153 2 10 ? ? 1 1 ? 1 C20 C 13 63.36 ? ? 1 ? ? ? ? ? AG ? bmse010153 2 11 ? ? 1 1 ? 1 C19 C 13 63.72 ? ? 1 ? ? ? ? ? BG ? bmse010153 2 12 ? ? 1 1 ? 1 C36 C 13 75.07 ? ? 1 ? ? ? ? ? AA ? bmse010153 2 13 ? ? 1 1 ? 1 C37 C 13 75.71 ? ? 1 ? ? ? ? ? BA ? bmse010153 2 14 ? ? 1 1 ? 1 C34 C 13 80.76 ? ? 1 ? ? ? ? ? BB ? bmse010153 2 15 ? ? 1 1 ? 1 C35 C 13 81.38 ? ? 1 ? ? ? ? ? AB ? bmse010153 2 16 ? ? 1 1 ? 1 C17 C 13 105.27 ? ? 1 ? ? ? ? ? B2 ? bmse010153 2 17 ? ? 1 1 ? 1 C18 C 13 105.27 ? ? 1 ? ? ? ? ? B6 ? bmse010153 2 18 ? ? 1 1 ? 1 C16 C 13 112.26 ? ? 1 ? ? ? ? ? A2 ? bmse010153 2 19 ? ? 1 1 ? 1 C12 C 13 113.68 ? ? 1 ? ? ? ? ? C2 ? bmse010153 2 20 ? ? 1 1 ? 1 C13 C 13 118.95 ? ? 1 ? ? ? ? ? C5 ? bmse010153 2 21 ? ? 1 1 ? 1 C14 C 13 120.01 ? ? 1 ? ? ? ? ? A6 ? bmse010153 2 22 ? ? 1 1 ? 1 C11 C 13 121.66 ? ? 1 ? ? ? ? ? C6 ? bmse010153 2 23 ? ? 1 1 ? 1 C15 C 13 123.26 ? ? 1 ? ? ? ? ? A5 ? bmse010153 2 24 ? ? 1 1 ? 1 C10 C 13 123.61 ? ? 1 ? ? ? ? ? C1 ? bmse010153 2 25 ? ? 1 1 ? 1 C27 C 13 133.70 ? ? 1 ? ? ? ? ? B1 ? bmse010153 2 26 ? ? 1 1 ? 1 C38 C 13 136.40 ? ? 1 ? ? ? ? ? B4 ? bmse010153 2 27 ? ? 1 1 ? 1 C26 C 13 137.04 ? ? 1 ? ? ? ? ? A1 ? bmse010153 2 28 ? ? 1 1 ? 1 C30 C 13 140.53 ? ? 1 ? ? ? ? ? A4 ? bmse010153 2 29 ? ? 1 1 ? 1 C29 C 13 149.14 ? ? 1 ? ? ? ? ? C4 ? bmse010153 2 30 ? ? 1 1 ? 1 C28 C 13 151.74 ? ? 1 ? ? ? ? ? C3 ? bmse010153 2 31 ? ? 1 1 ? 1 C31 C 13 152.01 ? ? 1 ? ? ? ? ? A3 ? bmse010153 2 32 ? ? 1 1 ? 1 C32 C 13 153.96 ? ? 1 ? ? ? ? ? B3 ? bmse010153 2 33 ? ? 1 1 ? 1 C33 C 13 153.96 ? ? 1 ? ? ? ? ? B5 ? bmse010153 2 34 ? ? 1 1 ? 1 C23 C 13 168.95 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010153 2 35 ? ? 1 1 ? 1 C24 C 13 169.92 ? ? 4 ? ? ? ? ? AAcC=O ? bmse010153 2 36 ? ? 1 1 ? 1 C25 C 13 169.99 ? ? 4 ? ? ? ? ? AAcC=O ? bmse010153 2 37 ? ? 1 1 ? 1 C21 C 13 170.61 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010153 2 38 ? ? 1 1 ? 1 C22 C 13 170.61 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010153 2 39 ? ? 1 1 ? 1 H55 H 1 1.84 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 40 ? ? 1 1 ? 1 H56 H 1 1.84 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 41 ? ? 1 1 ? 1 H57 H 1 1.84 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 42 ? ? 1 1 ? 1 H58 H 1 1.98 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 43 ? ? 1 1 ? 1 H59 H 1 1.98 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 44 ? ? 1 1 ? 1 H60 H 1 1.98 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 2 45 ? ? 1 1 ? 1 H64 H 1 2.00 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 46 ? ? 1 1 ? 1 H65 H 1 2.00 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 47 ? ? 1 1 ? 1 H66 H 1 2.00 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 48 ? ? 1 1 ? 1 H67 H 1 2.10 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 49 ? ? 1 1 ? 1 H68 H 1 2.10 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 50 ? ? 1 1 ? 1 H69 H 1 2.10 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 2 51 ? ? 1 1 ? 1 H61 H 1 2.22 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010153 2 52 ? ? 1 1 ? 1 H62 H 1 2.22 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010153 2 53 ? ? 1 1 ? 1 H63 H 1 2.22 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010153 2 54 ? ? 1 1 ? 1 H70 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 55 ? ? 1 1 ? 1 H71 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 56 ? ? 1 1 ? 1 H72 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 57 ? ? 1 1 ? 1 H73 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 58 ? ? 1 1 ? 1 H74 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 59 ? ? 1 1 ? 1 H75 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 60 ? ? 1 1 ? 1 H76 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 61 ? ? 1 1 ? 1 H77 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 62 ? ? 1 1 ? 1 H78 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 63 ? ? 1 1 ? 1 H79 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 64 ? ? 1 1 ? 1 H80 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 65 ? ? 1 1 ? 1 H81 H 1 3.80 ? ? 1 ? ? ? ? ? OMe ? bmse010153 2 66 ? ? 1 1 ? 1 H91 H 1 4.03 ? ? 4 ? ? ? ? ? G ? bmse010153 2 67 ? ? 1 1 ? 1 H93 H 1 4.22 ? ? 4 ? ? ? ? ? G1 ? bmse010153 2 68 ? ? 1 1 ? 1 H94 H 1 4.22 ? ? 4 ? ? ? ? ? G2 ? bmse010153 2 69 ? ? 1 1 ? 1 H92 H 1 4.41 ? ? 4 ? ? ? ? ? G ? bmse010153 2 70 ? ? 1 1 ? 1 H96 H 1 4.71 ? ? 1 ? ? ? ? ? AB ? bmse010153 2 71 ? ? 1 1 ? 1 H95 H 1 4.79 ? ? 1 ? ? ? ? ? BB ? bmse010153 2 72 ? ? 1 1 ? 1 H97 H 1 6.07 ? ? 1 ? ? ? ? ? AA ? bmse010153 2 73 ? ? 1 1 ? 1 H98 H 1 6.07 ? ? 1 ? ? ? ? ? BA ? bmse010153 2 74 ? ? 1 1 ? 1 H17 H 1 6.79 ? ? 1 ? ? ? ? ? B2 ? bmse010153 2 75 ? ? 1 1 ? 1 H18 H 1 6.79 ? ? 1 ? ? ? ? ? B6 ? bmse010153 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 1 bmse010153 2 1 2 bmse010153 2 2 3 bmse010153 2 2 4 bmse010153 2 3 6 bmse010153 2 3 7 bmse010153 2 3 8 bmse010153 2 3 9 bmse010153 2 4 35 bmse010153 2 4 36 bmse010153 2 4 37 bmse010153 2 4 38 bmse010153 2 5 39 bmse010153 2 5 40 bmse010153 2 5 41 bmse010153 2 5 42 bmse010153 2 5 43 bmse010153 2 5 44 bmse010153 2 6 45 bmse010153 2 6 46 bmse010153 2 6 47 bmse010153 2 6 48 bmse010153 2 6 49 bmse010153 2 6 50 bmse010153 2 6 66 bmse010153 2 6 67 bmse010153 2 6 68 bmse010153 2 6 69 bmse010153 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010153 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _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 4 '1D 13C' 3 $sample_3 bmse010153 3 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 ? ? bmse010153 3 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 C1 C 13 20.28 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 3 2 ? ? 1 1 ? 1 C2 C 13 20.28 ? ? 4 ? ? ? ? ? GAcMe ? bmse010153 3 3 ? ? 1 1 ? 1 C4 C 13 22.41 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 3 4 ? ? 1 1 ? 1 C5 C 13 22.41 ? ? 4 ? ? ? ? ? AAcMe ? bmse010153 3 5 ? ? 1 1 ? 1 C3 C 13 20.65 ? ? 1 ? ? ? ? ? 4AcMe ? bmse010153 3 6 ? ? 1 1 ? 1 C6 C 13 55.48 ? ? 4 ? ? ? ? ? OMe ? bmse010153 3 7 ? ? 1 1 ? 1 C7 C 13 55.62 ? ? 4 ? ? ? ? ? OMe ? bmse010153 3 8 ? ? 1 1 ? 1 C8 C 13 55.78 ? ? 4 ? ? ? ? ? OMe ? bmse010153 3 9 ? ? 1 1 ? 1 C9 C 13 55.78 ? ? 4 ? ? ? ? ? OMe ? bmse010153 3 10 ? ? 1 1 ? 1 C20 C 13 62.19 ? ? 1 ? ? ? ? ? AG ? bmse010153 3 11 ? ? 1 1 ? 1 C19 C 13 62.56 ? ? 1 ? ? ? ? ? BG ? bmse010153 3 12 ? ? 1 1 ? 1 C36 C 13 73.74 ? ? 1 ? ? ? ? ? AA ? bmse010153 3 13 ? ? 1 1 ? 1 C37 C 13 74.60 ? ? 1 ? ? ? ? ? BA ? bmse010153 3 14 ? ? 1 1 ? 1 C34 C 13 79.15 ? ? 1 ? ? ? ? ? BB ? bmse010153 3 15 ? ? 1 1 ? 1 C35 C 13 79.94 ? ? 1 ? ? ? ? ? AB ? bmse010153 3 16 ? ? 1 1 ? 1 C17 C 13 104.13 ? ? 1 ? ? ? ? ? B2 ? bmse010153 3 17 ? ? 1 1 ? 1 C18 C 13 104.13 ? ? 1 ? ? ? ? ? B6 ? bmse010153 3 18 ? ? 1 1 ? 1 C16 C 13 110.95 ? ? 1 ? ? ? ? ? A2 ? bmse010153 3 19 ? ? 1 1 ? 1 C12 C 13 112.61 ? ? 1 ? ? ? ? ? C2 ? bmse010153 3 20 ? ? 1 1 ? 1 C13 C 13 117.23 ? ? 1 ? ? ? ? ? C5 ? bmse010153 3 21 ? ? 1 1 ? 1 C14 C 13 118.78 ? ? 1 ? ? ? ? ? A6 ? bmse010153 3 22 ? ? 1 1 ? 1 C11 C 13 120.60 ? ? 1 ? ? ? ? ? C6 ? bmse010153 3 23 ? ? 1 1 ? 1 C15 C 13 122.46 ? ? 1 ? ? ? ? ? A5 ? bmse010153 3 24 ? ? 1 1 ? 1 C10 C 13 122.46 ? ? 1 ? ? ? ? ? C1 ? bmse010153 3 25 ? ? 1 1 ? 1 C27 C 13 132.42 ? ? 1 ? ? ? ? ? B1 ? bmse010153 3 26 ? ? 1 1 ? 1 C38 C 13 134.48 ? ? 1 ? ? ? ? ? B4 ? bmse010153 3 27 ? ? 1 1 ? 1 C26 C 13 135.59 ? ? 1 ? ? ? ? ? A1 ? bmse010153 3 28 ? ? 1 1 ? 1 C30 C 13 138.85 ? ? 1 ? ? ? ? ? A4 ? bmse010153 3 29 ? ? 1 1 ? 1 C29 C 13 147.58 ? ? 1 ? ? ? ? ? C4 ? bmse010153 3 30 ? ? 1 1 ? 1 C28 C 13 150.03 ? ? 1 ? ? ? ? ? C3 ? bmse010153 3 31 ? ? 1 1 ? 1 C31 C 13 150.53 ? ? 1 ? ? ? ? ? A3 ? bmse010153 3 32 ? ? 1 1 ? 1 C32 C 13 152.43 ? ? 1 ? ? ? ? ? B3 ? bmse010153 3 33 ? ? 1 1 ? 1 C33 C 13 152.43 ? ? 1 ? ? ? ? ? B5 ? bmse010153 3 34 ? ? 1 1 ? 1 C23 C 13 168.40 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010153 3 35 ? ? 1 1 ? 1 C24 C 13 169.29 ? ? 4 ? ? ? ? ? AAcC=O ? bmse010153 3 36 ? ? 1 1 ? 1 C25 C 13 169.29 ? ? 4 ? ? ? ? ? AAcC=O ? bmse010153 3 37 ? ? 1 1 ? 1 C21 C 13 169.92 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010153 3 38 ? ? 1 1 ? 1 C22 C 13 169.92 ? ? 4 ? ? ? ? ? GAcC=O ? bmse010153 3 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 bmse010153 3 1 2 bmse010153 3 2 3 bmse010153 3 2 4 bmse010153 3 3 6 bmse010153 3 3 7 bmse010153 3 3 8 bmse010153 3 3 9 bmse010153 3 4 35 bmse010153 3 4 36 bmse010153 3 4 37 bmse010153 3 4 38 bmse010153 3 stop_ save_