################################### # 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001275 _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_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001275 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001275 1 3 '1D 13C' 1 $sample_1 . bmse001275 1 4 '1D DEPT90' 1 $sample_1 . bmse001275 1 5 '1D DEPT135' 1 $sample_1 . bmse001275 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001275 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001275 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001275 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001275 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001275 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 3 $software_topspin . . bmse001275 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 1 1 BMET001275 C1 C 13 22.71 . . 1 . . . . . . . . . bmse001275 1 2 2 1 1 1 1 BMET001275 C2 C 13 22.6124 . . 1 . . . . . . . . . bmse001275 1 3 3 1 1 1 1 BMET001275 C3 C 13 19.7059 . . 1 . . . . . . . . . bmse001275 1 4 4 1 1 1 1 BMET001275 C4 C 13 19.644 . . 1 . . . . . . . . . bmse001275 1 5 5 1 1 1 1 BMET001275 C5 C 13 16.2932 . . 1 . . . . . . . . . bmse001275 1 6 6 1 1 1 1 BMET001275 C6 C 13 12.6922 . . 1 . . . . . . . . . bmse001275 1 7 7 1 1 1 1 BMET001275 C7 C 13 126.2915 . . 1 . . . . . . . . . bmse001275 1 8 8 1 1 1 1 BMET001275 C8 C 13 126.1712 . . 1 . . . . . . . . . bmse001275 1 9 9 1 1 1 1 BMET001275 C9 C 13 39.3316 . . 4 . . . . . . . . . bmse001275 1 10 10 1 1 1 1 BMET001275 C10 C 13 24.4307 . . 4 . . . . . . . . . bmse001275 1 11 11 1 1 1 1 BMET001275 C11 C 13 24.7763 . . 4 . . . . . . . . . bmse001275 1 12 12 1 1 1 1 BMET001275 C12 C 13 25.2661 . . 4 . . . . . . . . . bmse001275 1 13 13 1 1 1 1 BMET001275 C13 C 13 36.61 . . 4 . . . . . . . . . bmse001275 1 14 14 1 1 1 1 BMET001275 C14 C 13 36.711 . . 4 . . . . . . . . . bmse001275 1 15 15 1 1 1 1 BMET001275 C15 C 13 37.2941 . . 4 . . . . . . . . . bmse001275 1 16 16 1 1 1 1 BMET001275 C16 C 13 37.3759 . . 4 . . . . . . . . . bmse001275 1 17 17 1 1 1 1 BMET001275 C17 C 13 40.0034 . . 1 . . . . . . . . . bmse001275 1 18 18 1 1 1 1 BMET001275 C18 C 13 133.3259 . . 1 . . . . . . . . . bmse001275 1 19 19 1 1 1 1 BMET001275 C19 C 13 133.2724 . . 1 . . . . . . . . . bmse001275 1 20 20 1 1 1 1 BMET001275 C20 C 13 118.7502 . . 1 . . . . . . . . . bmse001275 1 21 21 1 1 1 1 BMET001275 C21 C 13 25.9777 . . 1 . . . . . . . . . bmse001275 1 22 22 1 1 1 1 BMET001275 C22 C 13 27.9529 . . 1 . . . . . . . . . bmse001275 1 23 23 1 1 1 1 BMET001275 C23 C 13 32.6106 . . 4 . . . . . . . . . bmse001275 1 24 24 1 1 1 1 BMET001275 C24 C 13 32.7414 . . 4 . . . . . . . . . bmse001275 1 25 25 1 1 1 1 BMET001275 C25 C 13 137.9545 . . 1 . . . . . . . . . bmse001275 1 26 26 1 1 1 1 BMET001275 C26 C 13 143.3224 . . 1 . . . . . . . . . bmse001275 1 27 27 1 1 1 1 BMET001275 C27 C 13 146.1898 . . 1 . . . . . . . . . bmse001275 1 28 28 1 1 1 1 BMET001275 C28 C 13 132.1113 . . 4 . . . . . . . . . bmse001275 1 29 29 1 1 1 1 BMET001275 C29 C 13 132.1505 . . 4 . . . . . . . . . bmse001275 1 30 30 1 1 1 1 BMET001275 C30 C 13 185.4921 . . 1 . . . . . . . . . bmse001275 1 31 31 1 1 1 1 BMET001275 C31 C 13 184.552 . . 1 . . . . . . . . . bmse001275 1 32 34 1 1 1 1 BMET001275 H34 H 1 0.9021 . . 1 . . . . . . . . . bmse001275 1 33 35 1 1 1 1 BMET001275 H35 H 1 0.9021 . . 1 . . . . . . . . . bmse001275 1 34 36 1 1 1 1 BMET001275 H36 H 1 0.9021 . . 1 . . . . . . . . . bmse001275 1 35 37 1 1 1 1 BMET001275 H37 H 1 0.9021 . . 1 . . . . . . . . . bmse001275 1 36 38 1 1 1 1 BMET001275 H38 H 1 0.9021 . . 1 . . . . . . . . . bmse001275 1 37 39 1 1 1 1 BMET001275 H39 H 1 0.9021 . . 1 . . . . . . . . . bmse001275 1 38 40 1 1 1 1 BMET001275 H40 H 1 0.8533 . . 1 . . . . . . . . . bmse001275 1 39 41 1 1 1 1 BMET001275 H41 H 1 0.8533 . . 1 . . . . . . . . . bmse001275 1 40 42 1 1 1 1 BMET001275 H42 H 1 0.8533 . . 1 . . . . . . . . . bmse001275 1 41 43 1 1 1 1 BMET001275 H43 H 1 0.8533 . . 1 . . . . . . . . . bmse001275 1 42 44 1 1 1 1 BMET001275 H44 H 1 0.8533 . . 1 . . . . . . . . . bmse001275 1 43 45 1 1 1 1 BMET001275 H45 H 1 0.8533 . . 1 . . . . . . . . . bmse001275 1 44 46 1 1 1 1 BMET001275 H46 H 1 1.8215 . . 1 . . . . . . . . . bmse001275 1 45 47 1 1 1 1 BMET001275 H47 H 1 1.8215 . . 1 . . . . . . . . . bmse001275 1 46 48 1 1 1 1 BMET001275 H48 H 1 1.8215 . . 1 . . . . . . . . . bmse001275 1 47 49 1 1 1 1 BMET001275 H49 H 1 2.2349 . . 1 . . . . . . . . . bmse001275 1 48 50 1 1 1 1 BMET001275 H50 H 1 2.2349 . . 1 . . . . . . . . . bmse001275 1 49 51 1 1 1 1 BMET001275 H51 H 1 2.2349 . . 1 . . . . . . . . . bmse001275 1 50 52 1 1 1 1 BMET001275 H52 H 1 8.1264 . . 1 . . . . . . . . . bmse001275 1 51 53 1 1 1 1 BMET001275 H53 H 1 8.1264 . . 1 . . . . . . . . . bmse001275 1 52 54 1 1 1 1 BMET001275 H54 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 53 55 1 1 1 1 BMET001275 H55 H 1 1.0862 . . 4 . . . . . . . . . bmse001275 1 54 56 1 1 1 1 BMET001275 H56 H 1 1.1775 . . 4 . . . . . . . . . bmse001275 1 55 57 1 1 1 1 BMET001275 H57 H 1 1.2352 . . 4 . . . . . . . . . bmse001275 1 56 58 1 1 1 1 BMET001275 H58 H 1 1.2496 . . 4 . . . . . . . . . bmse001275 1 57 59 1 1 1 1 BMET001275 H59 H 1 1.2544 . . 4 . . . . . . . . . bmse001275 1 58 60 1 1 1 1 BMET001275 H60 H 1 1.3217 . . 4 . . . . . . . . . bmse001275 1 59 61 1 1 1 1 BMET001275 H61 H 1 1.4274 . . 4 . . . . . . . . . bmse001275 1 60 62 1 1 1 1 BMET001275 H62 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 61 63 1 1 1 1 BMET001275 H63 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 62 64 1 1 1 1 BMET001275 H64 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 63 65 1 1 1 1 BMET001275 H65 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 64 66 1 1 1 1 BMET001275 H66 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 65 67 1 1 1 1 BMET001275 H67 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 66 68 1 1 1 1 BMET001275 H68 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 67 69 1 1 1 1 BMET001275 H69 H 1 1.0573 . . 4 . . . . . . . . . bmse001275 1 68 70 1 1 1 1 BMET001275 H70 H 1 1.9801 . . 1 . . . . . . . . . bmse001275 1 69 71 1 1 1 1 BMET001275 H71 H 1 1.9801 . . 1 . . . . . . . . . bmse001275 1 70 72 1 1 1 1 BMET001275 H72 H 1 7.7303 . . 1 . . . . . . . . . bmse001275 1 71 73 1 1 1 1 BMET001275 H73 H 1 7.7303 . . 1 . . . . . . . . . bmse001275 1 72 74 1 1 1 1 BMET001275 H74 H 1 5.0415 . . 1 . . . . . . . . . bmse001275 1 73 75 1 1 1 1 BMET001275 H75 H 1 3.4075 . . 1 . . . . . . . . . bmse001275 1 74 76 1 1 1 1 BMET001275 H76 H 1 3.4075 . . 1 . . . . . . . . . bmse001275 1 75 77 1 1 1 1 BMET001275 H77 H 1 1.5572 . . 1 . . . . . . . . . bmse001275 1 76 78 1 1 1 1 BMET001275 H78 H 1 1.389 . . 1 . . . . . . . . . bmse001275 1 77 79 1 1 1 1 BMET001275 H79 H 1 1.389 . . 1 . . . . . . . . . bmse001275 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 9 bmse001275 1 1 10 bmse001275 1 1 11 bmse001275 1 1 12 bmse001275 1 1 13 bmse001275 1 1 14 bmse001275 1 1 15 bmse001275 1 1 16 bmse001275 1 2 23 bmse001275 1 2 24 bmse001275 1 3 28 bmse001275 1 3 29 bmse001275 1 4 52 bmse001275 1 4 53 bmse001275 1 4 54 bmse001275 1 4 55 bmse001275 1 4 56 bmse001275 1 4 57 bmse001275 1 4 58 bmse001275 1 4 59 bmse001275 1 4 60 bmse001275 1 4 61 bmse001275 1 4 62 bmse001275 1 4 63 bmse001275 1 4 64 bmse001275 1 4 65 bmse001275 1 4 66 bmse001275 1 4 67 bmse001275 1 stop_ save_