################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000018 _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 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, 0.5 mM' 1 $sample_1 bmse000018 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000018 1 3 '1D 1H' 1 $sample_1 bmse000018 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000018 1 5 '1D 13C' 1 $sample_1 bmse000018 1 6 '1D DEPT90' 1 $sample_1 bmse000018 1 7 '1D DEPT135' 1 $sample_1 bmse000018 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000018 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000018 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000018 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000018 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C6 C 13 96.771 1 C2 bmse000018 1 2 1 1 1 C6 C 13 96.403 1 C2 bmse000018 1 3 1 1 1 C5 C 13 78.905 4 C3 bmse000018 1 4 1 1 1 C5 C 13 75.763 4 C3 bmse000018 1 5 1 1 1 C5 C 13 75.127 4 C3 bmse000018 1 6 1 1 1 C5 C 13 73.950 4 C3 bmse000018 1 7 1 1 1 C5 C 13 73.408 4 C3 bmse000018 1 8 1 1 1 C5 C 13 72.945 4 C3 bmse000018 1 9 1 1 1 C5 C 13 69.561 4 C3 bmse000018 1 10 1 1 1 C4 C 13 78.905 4 C4 bmse000018 1 11 1 1 1 C4 C 13 75.763 4 C4 bmse000018 1 12 1 1 1 C4 C 13 75.127 4 C4 bmse000018 1 13 1 1 1 C4 C 13 73.950 4 C4 bmse000018 1 14 1 1 1 C4 C 13 73.408 4 C4 bmse000018 1 15 1 1 1 C4 C 13 72.945 4 C4 bmse000018 1 16 1 1 1 C4 C 13 69.561 4 C4 bmse000018 1 17 1 1 1 C3 C 13 78.905 4 C5 bmse000018 1 18 1 1 1 C3 C 13 75.763 4 C5 bmse000018 1 19 1 1 1 C3 C 13 75.127 4 C5 bmse000018 1 20 1 1 1 C3 C 13 73.950 4 C5 bmse000018 1 21 1 1 1 C3 C 13 73.408 4 C5 bmse000018 1 22 1 1 1 C3 C 13 72.945 4 C5 bmse000018 1 23 1 1 1 C3 C 13 69.561 4 C5 bmse000018 1 24 1 1 1 C2 C 13 78.905 4 C6 bmse000018 1 25 1 1 1 C2 C 13 75.763 4 C6 bmse000018 1 26 1 1 1 C2 C 13 75.127 4 C6 bmse000018 1 27 1 1 1 C2 C 13 73.950 4 C6 bmse000018 1 28 1 1 1 C2 C 13 73.408 4 C6 bmse000018 1 29 1 1 1 C2 C 13 72.945 4 C6 bmse000018 1 30 1 1 1 C2 C 13 69.561 4 C6 bmse000018 1 31 1 1 1 C1 C 13 69.316 1 C7 bmse000018 1 32 1 1 1 C1 C 13 63.681 1 C7 bmse000018 1 33 1 1 1 H19 H 1 5.170 1 H14 bmse000018 1 34 1 1 1 H19 H 1 4.891 1 H14 bmse000018 1 35 1 1 1 H18 H 1 3.924 4 H15 bmse000018 1 36 1 1 1 H18 H 1 3.880 4 H15 bmse000018 1 37 1 1 1 H18 H 1 3.851 4 H15 bmse000018 1 38 1 1 1 H18 H 1 3.812 4 H15 bmse000018 1 39 1 1 1 H18 H 1 3.734 4 H15 bmse000018 1 40 1 1 1 H18 H 1 3.645 4 H15 bmse000018 1 41 1 1 1 H18 H 1 3.560 4 H15 bmse000018 1 42 1 1 1 H18 H 1 3.374 4 H15 bmse000018 1 43 1 1 1 H17 H 1 3.924 4 H16 bmse000018 1 44 1 1 1 H17 H 1 3.880 4 H16 bmse000018 1 45 1 1 1 H17 H 1 3.851 4 H16 bmse000018 1 46 1 1 1 H17 H 1 3.812 4 H16 bmse000018 1 47 1 1 1 H17 H 1 3.734 4 H16 bmse000018 1 48 1 1 1 H17 H 1 3.645 4 H16 bmse000018 1 49 1 1 1 H17 H 1 3.560 4 H16 bmse000018 1 50 1 1 1 H17 H 1 3.374 4 H16 bmse000018 1 51 1 1 1 H16 H 1 3.924 4 H17 bmse000018 1 52 1 1 1 H16 H 1 3.880 4 H17 bmse000018 1 53 1 1 1 H16 H 1 3.851 4 H17 bmse000018 1 54 1 1 1 H16 H 1 3.812 4 H17 bmse000018 1 55 1 1 1 H16 H 1 3.734 4 H17 bmse000018 1 56 1 1 1 H16 H 1 3.645 4 H17 bmse000018 1 57 1 1 1 H16 H 1 3.560 4 H17 bmse000018 1 58 1 1 1 H16 H 1 3.374 4 H17 bmse000018 1 59 1 1 1 H15 H 1 3.924 4 H18 bmse000018 1 60 1 1 1 H15 H 1 3.880 4 H18 bmse000018 1 61 1 1 1 H15 H 1 3.851 4 H18 bmse000018 1 62 1 1 1 H15 H 1 3.812 4 H18 bmse000018 1 63 1 1 1 H15 H 1 3.734 4 H18 bmse000018 1 64 1 1 1 H15 H 1 3.645 4 H18 bmse000018 1 65 1 1 1 H15 H 1 3.560 4 H18 bmse000018 1 66 1 1 1 H15 H 1 3.374 4 H18 bmse000018 1 67 1 1 1 H13 H 1 3.924 4 H19 bmse000018 1 68 1 1 1 H13 H 1 3.880 4 H19 bmse000018 1 69 1 1 1 H13 H 1 3.851 4 H19 bmse000018 1 70 1 1 1 H13 H 1 3.812 4 H19 bmse000018 1 71 1 1 1 H13 H 1 3.734 4 H19 bmse000018 1 72 1 1 1 H13 H 1 3.645 4 H19 bmse000018 1 73 1 1 1 H13 H 1 3.560 4 H19 bmse000018 1 74 1 1 1 H13 H 1 3.374 4 H19 bmse000018 1 75 1 1 1 H14 H 1 3.924 4 H20 bmse000018 1 76 1 1 1 H14 H 1 3.880 4 H20 bmse000018 1 77 1 1 1 H14 H 1 3.851 4 H20 bmse000018 1 78 1 1 1 H14 H 1 3.812 4 H20 bmse000018 1 79 1 1 1 H14 H 1 3.734 4 H20 bmse000018 1 80 1 1 1 H14 H 1 3.645 4 H20 bmse000018 1 81 1 1 1 H14 H 1 3.560 4 H20 bmse000018 1 82 1 1 1 H14 H 1 3.374 4 H20 bmse000018 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 3 bmse000018 1 1 10 bmse000018 1 1 17 bmse000018 1 1 24 bmse000018 1 2 4 bmse000018 1 2 11 bmse000018 1 2 18 bmse000018 1 2 25 bmse000018 1 3 5 bmse000018 1 3 12 bmse000018 1 3 19 bmse000018 1 3 26 bmse000018 1 4 6 bmse000018 1 4 13 bmse000018 1 4 20 bmse000018 1 4 27 bmse000018 1 5 7 bmse000018 1 5 14 bmse000018 1 5 21 bmse000018 1 5 28 bmse000018 1 6 8 bmse000018 1 6 15 bmse000018 1 6 22 bmse000018 1 6 29 bmse000018 1 7 9 bmse000018 1 7 16 bmse000018 1 7 23 bmse000018 1 7 30 bmse000018 1 8 35 bmse000018 1 8 43 bmse000018 1 8 51 bmse000018 1 8 59 bmse000018 1 8 67 bmse000018 1 8 75 bmse000018 1 9 36 bmse000018 1 9 44 bmse000018 1 9 52 bmse000018 1 9 60 bmse000018 1 9 68 bmse000018 1 9 76 bmse000018 1 10 37 bmse000018 1 10 45 bmse000018 1 10 53 bmse000018 1 10 61 bmse000018 1 10 69 bmse000018 1 10 77 bmse000018 1 11 38 bmse000018 1 11 46 bmse000018 1 11 54 bmse000018 1 11 62 bmse000018 1 11 70 bmse000018 1 11 78 bmse000018 1 12 39 bmse000018 1 12 47 bmse000018 1 12 55 bmse000018 1 12 63 bmse000018 1 12 71 bmse000018 1 12 79 bmse000018 1 13 40 bmse000018 1 13 48 bmse000018 1 13 56 bmse000018 1 13 64 bmse000018 1 13 72 bmse000018 1 13 80 bmse000018 1 14 41 bmse000018 1 14 49 bmse000018 1 14 57 bmse000018 1 14 65 bmse000018 1 14 73 bmse000018 1 14 81 bmse000018 1 15 42 bmse000018 1 15 50 bmse000018 1 15 58 bmse000018 1 15 66 bmse000018 1 15 74 bmse000018 1 15 82 bmse000018 1 stop_ save_