################################### # 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 bmse000055 _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 bmse000055 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000055 1 3 '1D 1H' 1 $sample_1 bmse000055 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000055 1 5 '1D 13C' 1 $sample_1 bmse000055 1 6 '1D DEPT90' 1 $sample_1 bmse000055 1 7 '1D DEPT135' 1 $sample_1 bmse000055 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000055 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000055 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000055 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000055 1 12 '1D 1H' 1 $sample_1 bmse000055 1 13 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000055 1 14 '1D 13C' 1 $sample_1 bmse000055 1 15 '1D DEPT90' 1 $sample_1 bmse000055 1 16 '1D DEPT135' 1 $sample_1 bmse000055 1 17 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000055 1 18 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000055 1 19 '2D [1H,1H]-COSY' 1 $sample_1 bmse000055 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 bmse000055 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 H58 H 1 8.2 1 H1 bmse000055 1 2 1 1 1 H59 H 1 8.47 1 H2 bmse000055 1 3 1 1 1 H49 H 1 4.77 4 H3 bmse000055 1 4 1 1 1 H52 H 1 5.96 1 H4 bmse000055 1 5 1 1 1 H53 H 1 6.92 1 H5 bmse000055 1 6 1 1 1 H50 H 1 2.75 1 H6 bmse000055 1 7 1 1 1 H51 H 1 2.75 1 H7 bmse000055 1 8 1 1 1 H63 H 1 4.6 1 H8 bmse000055 1 9 1 1 1 H62 H 1 4.395 4 H9 bmse000055 1 10 1 1 1 H62 H 1 4.193 4 H9 bmse000055 1 11 1 1 1 H62 H 1 4.054 4 H9 bmse000055 1 12 1 1 1 H65 H 1 4.96 1 H10 bmse000055 1 13 1 1 1 H64 H 1 4.395 4 H11 bmse000055 1 14 1 1 1 H64 H 1 4.193 4 H11 bmse000055 1 15 1 1 1 H64 H 1 4.054 4 H11 bmse000055 1 16 1 1 1 H61 H 1 4.395 4 H12 bmse000055 1 17 1 1 1 H61 H 1 4.193 4 H12 bmse000055 1 18 1 1 1 H61 H 1 4.054 4 H12 bmse000055 1 19 1 1 1 H60 H 1 4.395 4 H13 bmse000055 1 20 1 1 1 H60 H 1 4.193 4 H13 bmse000055 1 21 1 1 1 H60 H 1 4.054 4 H13 bmse000055 1 22 1 1 1 H67 H 1 6.2 1 H14 bmse000055 1 23 1 1 1 H66 H 1 4.77 4 H15 bmse000055 1 24 1 1 1 H56 H 1 4.295 4 H16 bmse000055 1 25 1 1 1 H56 H 1 4.193 4 H16 bmse000055 1 26 1 1 1 H56 H 1 4.054 4 H16 bmse000055 1 27 1 1 1 H57 H 1 4.295 4 H17 bmse000055 1 28 1 1 1 H57 H 1 4.193 4 H17 bmse000055 1 29 1 1 1 H57 H 1 4.054 4 H17 bmse000055 1 30 1 1 1 H54 H 1 4.295 4 H18 bmse000055 1 31 1 1 1 H54 H 1 4.193 4 H18 bmse000055 1 32 1 1 1 H54 H 1 4.054 4 H18 bmse000055 1 33 1 1 1 H55 H 1 4.295 4 H19 bmse000055 1 34 1 1 1 H55 H 1 4.193 4 H19 bmse000055 1 35 1 1 1 H55 H 1 4.054 4 H19 bmse000055 1 36 1 1 1 C7 C 13 155.4 1 C27 bmse000055 1 37 1 1 1 C8 C 13 142.74 1 C28 bmse000055 1 38 1 1 1 C12 C 13 121.39 1 C29 bmse000055 1 39 1 1 1 C19 C 13 151.65 1 C30 bmse000055 1 40 1 1 1 C17 C 13 158.23 1 C31 bmse000055 1 41 1 1 1 C1 C 13 108.07 1 C32 bmse000055 1 42 1 1 1 C3 C 13 126.49 1 C33 bmse000055 1 43 1 1 1 C4 C 13 141.09 1 C34 bmse000055 1 44 1 1 1 C9 C 13 102.6 1 C35 bmse000055 1 45 1 1 1 C18 C 13 175.43 1 C36 bmse000055 1 46 1 1 1 C2 C 13 24.67 1 C37 bmse000055 1 47 1 1 1 C14 C 13 72.85 1 C38 bmse000055 1 48 1 1 1 C13 C 13 85.658 4 C39 bmse000055 1 49 1 1 1 C13 C 13 85.126 4 C39 bmse000055 1 50 1 1 1 C13 C 13 73.52 4 C39 bmse000055 1 51 1 1 1 C13 C 13 73.346 4 C39 bmse000055 1 52 1 1 1 C16 C 13 79.26 1 C40 bmse000055 1 53 1 1 1 C15 C 13 85.658 4 C41 bmse000055 1 54 1 1 1 C15 C 13 85.126 4 C41 bmse000055 1 55 1 1 1 C15 C 13 73.52 4 C41 bmse000055 1 56 1 1 1 C15 C 13 73.346 4 C41 bmse000055 1 57 1 1 1 C11 C 13 85.658 4 C42 bmse000055 1 58 1 1 1 C11 C 13 85.126 4 C42 bmse000055 1 59 1 1 1 C11 C 13 73.52 4 C42 bmse000055 1 60 1 1 1 C11 C 13 73.346 4 C42 bmse000055 1 61 1 1 1 C10 C 13 85.658 4 C43 bmse000055 1 62 1 1 1 C10 C 13 85.126 4 C43 bmse000055 1 63 1 1 1 C10 C 13 73.52 4 C43 bmse000055 1 64 1 1 1 C10 C 13 73.346 4 C43 bmse000055 1 65 1 1 1 C21 C 13 89.53 1 C44 bmse000055 1 66 1 1 1 C20 C 13 97.74 1 C45 bmse000055 1 67 1 1 1 C6 C 13 68.596 4 C46 bmse000055 1 68 1 1 1 C6 C 13 68.05 4 C46 bmse000055 1 69 1 1 1 C5 C 13 68.596 4 C47 bmse000055 1 70 1 1 1 C5 C 13 68.05 4 C47 bmse000055 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 bmse000055 1 1 23 bmse000055 1 2 9 bmse000055 1 2 13 bmse000055 1 2 16 bmse000055 1 2 19 bmse000055 1 3 10 bmse000055 1 3 14 bmse000055 1 3 17 bmse000055 1 3 20 bmse000055 1 3 25 bmse000055 1 3 28 bmse000055 1 3 31 bmse000055 1 3 34 bmse000055 1 4 11 bmse000055 1 4 15 bmse000055 1 4 18 bmse000055 1 4 21 bmse000055 1 4 26 bmse000055 1 4 29 bmse000055 1 4 32 bmse000055 1 4 35 bmse000055 1 5 24 bmse000055 1 5 27 bmse000055 1 5 30 bmse000055 1 5 33 bmse000055 1 6 48 bmse000055 1 6 53 bmse000055 1 6 57 bmse000055 1 6 61 bmse000055 1 7 49 bmse000055 1 7 54 bmse000055 1 7 58 bmse000055 1 7 62 bmse000055 1 8 50 bmse000055 1 8 55 bmse000055 1 8 59 bmse000055 1 8 63 bmse000055 1 9 51 bmse000055 1 9 56 bmse000055 1 9 60 bmse000055 1 9 64 bmse000055 1 10 67 bmse000055 1 10 69 bmse000055 1 11 68 bmse000055 1 11 70 bmse000055 1 stop_ save_