################################### # 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 bmse001296 _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 . bmse001296 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001296 1 3 '1D 13C' 1 $sample_1 . bmse001296 1 4 '1D DEPT90' 1 $sample_1 . bmse001296 1 5 '1D DEPT135' 1 $sample_1 . bmse001296 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001296 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001296 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001296 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001296 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001296 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 . . bmse001296 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 BMET001296 C1 C 13 109.6956 . . 1 . . . . . . . . . bmse001296 1 2 2 1 1 1 1 BMET001296 C2 C 13 19.0573 . . 1 . . . . . . . . . bmse001296 1 3 3 1 1 1 1 BMET001296 C3 C 13 15.3555 . . 4 . . . . . . . . . bmse001296 1 4 4 1 1 1 1 BMET001296 C4 C 13 27.9642 . . 4 . . . . . . . . . bmse001296 1 5 5 1 1 1 1 BMET001296 C5 C 13 16.0987 . . 1 . . . . . . . . . bmse001296 1 6 6 1 1 1 1 BMET001296 C6 C 13 14.7346 . . 1 . . . . . . . . . bmse001296 1 7 7 1 1 1 1 BMET001296 C7 C 13 15.9471 . . 1 . . . . . . . . . bmse001296 1 8 8 1 1 1 1 BMET001296 C8 C 13 25.1487 . . 1 . . . . . . . . . bmse001296 1 9 9 1 1 1 1 BMET001296 C9 C 13 20.7888 . . 1 . . . . . . . . . bmse001296 1 10 10 1 1 1 1 BMET001296 C10 C 13 29.1247 . . 1 . . . . . . . . . bmse001296 1 11 11 1 1 1 1 BMET001296 C11 C 13 18.2711 . . 1 . . . . . . . . . bmse001296 1 12 12 1 1 1 1 BMET001296 C12 C 13 38.6573 . . 1 . . . . . . . . . bmse001296 1 13 13 1 1 1 1 BMET001296 C13 C 13 27.352 . . 1 . . . . . . . . . bmse001296 1 14 14 1 1 1 1 BMET001296 C14 C 13 34.1807 . . 1 . . . . . . . . . bmse001296 1 15 15 1 1 1 1 BMET001296 C15 C 13 33.9471 . . 1 . . . . . . . . . bmse001296 1 16 16 1 1 1 1 BMET001296 C16 C 13 26.9998 . . 1 . . . . . . . . . bmse001296 1 17 17 1 1 1 1 BMET001296 C17 C 13 29.6956 . . 1 . . . . . . . . . bmse001296 1 18 18 1 1 1 1 BMET001296 C18 C 13 60.5024 . . 1 . . . . . . . . . bmse001296 1 19 19 1 1 1 1 BMET001296 C19 C 13 150.4797 . . 1 . . . . . . . . . bmse001296 1 20 20 1 1 1 1 BMET001296 C20 C 13 47.7566 . . 1 . . . . . . . . . bmse001296 1 21 21 1 1 1 1 BMET001296 C21 C 13 37.2562 . . 1 . . . . . . . . . bmse001296 1 22 22 1 1 1 1 BMET001296 C22 C 13 55.2363 . . 1 . . . . . . . . . bmse001296 1 23 23 1 1 1 1 BMET001296 C23 C 13 50.3433 . . 1 . . . . . . . . . bmse001296 1 24 24 1 1 1 1 BMET001296 C24 C 13 78.9565 . . 1 . . . . . . . . . bmse001296 1 25 25 1 1 1 1 BMET001296 C25 C 13 48.7038 . . 1 . . . . . . . . . bmse001296 1 26 26 1 1 1 1 BMET001296 C26 C 13 37.1174 . . 4 . . . . . . . . . bmse001296 1 27 27 1 1 1 1 BMET001296 C27 C 13 38.8401 . . 4 . . . . . . . . . bmse001296 1 28 28 1 1 1 1 BMET001296 C28 C 13 40.8723 . . 4 . . . . . . . . . bmse001296 1 29 29 1 1 1 1 BMET001296 C29 C 13 42.6785 . . 4 . . . . . . . . . bmse001296 1 30 30 1 1 1 1 BMET001296 C30 C 13 47.7662 . . 4 . . . . . . . . . bmse001296 1 31 33 1 1 1 1 BMET001296 H33 H 1 4.5853 . . 2 . . . . . . . . . bmse001296 1 32 34 1 1 1 1 BMET001296 H34 H 1 4.6878 . . 2 . . . . . . . . . bmse001296 1 33 35 1 1 1 1 BMET001296 H35 H 1 1.6794 . . 1 . . . . . . . . . bmse001296 1 34 36 1 1 1 1 BMET001296 H36 H 1 1.6794 . . 1 . . . . . . . . . bmse001296 1 35 37 1 1 1 1 BMET001296 H37 H 1 1.6794 . . 1 . . . . . . . . . bmse001296 1 36 38 1 1 1 1 BMET001296 H38 H 1 0.7611 . . 4 . . . . . . . . . bmse001296 1 37 39 1 1 1 1 BMET001296 H39 H 1 0.7611 . . 4 . . . . . . . . . bmse001296 1 38 40 1 1 1 1 BMET001296 H40 H 1 0.7611 . . 4 . . . . . . . . . bmse001296 1 39 41 1 1 1 1 BMET001296 H41 H 1 0.9643 . . 4 . . . . . . . . . bmse001296 1 40 42 1 1 1 1 BMET001296 H42 H 1 0.9643 . . 4 . . . . . . . . . bmse001296 1 41 43 1 1 1 1 BMET001296 H43 H 1 0.9643 . . 4 . . . . . . . . . bmse001296 1 42 44 1 1 1 1 BMET001296 H44 H 1 0.8261 . . 1 . . . . . . . . . bmse001296 1 43 45 1 1 1 1 BMET001296 H45 H 1 0.8261 . . 1 . . . . . . . . . bmse001296 1 44 46 1 1 1 1 BMET001296 H46 H 1 0.8261 . . 1 . . . . . . . . . bmse001296 1 45 47 1 1 1 1 BMET001296 H47 H 1 0.9724 . . 1 . . . . . . . . . bmse001296 1 46 48 1 1 1 1 BMET001296 H48 H 1 0.9724 . . 1 . . . . . . . . . bmse001296 1 47 49 1 1 1 1 BMET001296 H49 H 1 0.9724 . . 1 . . . . . . . . . bmse001296 1 48 50 1 1 1 1 BMET001296 H50 H 1 1.0239 . . 1 . . . . . . . . . bmse001296 1 49 51 1 1 1 1 BMET001296 H51 H 1 1.0239 . . 1 . . . . . . . . . bmse001296 1 50 52 1 1 1 1 BMET001296 H52 H 1 1.0239 . . 1 . . . . . . . . . bmse001296 1 51 53 1 1 1 1 BMET001296 H53 H 1 1.0455 . . 2 . . . . . . . . . bmse001296 1 52 54 1 1 1 1 BMET001296 H54 H 1 1.6387 . . 2 . . . . . . . . . bmse001296 1 53 55 1 1 1 1 BMET001296 H55 H 1 1.2108 . . 2 . . . . . . . . . bmse001296 1 54 56 1 1 1 1 BMET001296 H56 H 1 1.4085 . . 2 . . . . . . . . . bmse001296 1 55 57 1 1 1 1 BMET001296 H57 H 1 1.2108 . . 2 . . . . . . . . . bmse001296 1 56 58 1 1 1 1 BMET001296 H58 H 1 1.9204 . . 2 . . . . . . . . . bmse001296 1 57 59 1 1 1 1 BMET001296 H59 H 1 1.3922 . . 2 . . . . . . . . . bmse001296 1 58 60 1 1 1 1 BMET001296 H60 H 1 1.5223 . . 2 . . . . . . . . . bmse001296 1 59 61 1 1 1 1 BMET001296 H61 H 1 0.8993 . . 2 . . . . . . . . . bmse001296 1 60 62 1 1 1 1 BMET001296 H62 H 1 1.6577 . . 2 . . . . . . . . . bmse001296 1 61 63 1 1 1 1 BMET001296 H63 H 1 1.5981 . . 1 . . . . . . . . . bmse001296 1 62 64 1 1 1 1 BMET001296 H64 H 1 1.5981 . . 1 . . . . . . . . . bmse001296 1 63 65 1 1 1 1 BMET001296 H65 H 1 1.3895 . . 1 . . . . . . . . . bmse001296 1 64 66 1 1 1 1 BMET001296 H66 H 1 1.3895 . . 1 . . . . . . . . . bmse001296 1 65 67 1 1 1 1 BMET001296 H67 H 1 1.0374 . . 2 . . . . . . . . . bmse001296 1 66 68 1 1 1 1 BMET001296 H68 H 1 1.85 . . 2 . . . . . . . . . bmse001296 1 67 69 1 1 1 1 BMET001296 H69 H 1 1.0591 . . 2 . . . . . . . . . bmse001296 1 68 70 1 1 1 1 BMET001296 H70 H 1 1.6983 . . 2 . . . . . . . . . bmse001296 1 69 71 1 1 1 1 BMET001296 H71 H 1 1.4058 . . 2 . . . . . . . . . bmse001296 1 70 72 1 1 1 1 BMET001296 H72 H 1 1.9583 . . 2 . . . . . . . . . bmse001296 1 71 73 1 1 1 1 BMET001296 H73 H 1 3.322 . . 2 . . . . . . . . . bmse001296 1 72 74 1 1 1 1 BMET001296 H74 H 1 3.7951 . . 2 . . . . . . . . . bmse001296 1 73 75 1 1 1 1 BMET001296 H75 H 1 2.3905 . . 1 . . . . . . . . . bmse001296 1 74 76 1 1 1 1 BMET001296 H76 H 1 1.636 . . 1 . . . . . . . . . bmse001296 1 75 77 1 1 1 1 BMET001296 H77 H 1 0.6919 . . 1 . . . . . . . . . bmse001296 1 76 78 1 1 1 1 BMET001296 H78 H 1 1.2662 . . 1 . . . . . . . . . bmse001296 1 77 79 1 1 1 1 BMET001296 H79 H 1 3.19 . . 1 . . . . . . . . . bmse001296 1 78 80 1 1 1 1 BMET001296 H80 H 1 1.5949 . . 1 . . . . . . . . . bmse001296 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 bmse001296 1 1 4 bmse001296 1 2 26 bmse001296 1 2 27 bmse001296 1 2 28 bmse001296 1 2 29 bmse001296 1 2 30 bmse001296 1 3 31 bmse001296 1 3 32 bmse001296 1 4 36 bmse001296 1 4 37 bmse001296 1 4 38 bmse001296 1 4 39 bmse001296 1 4 40 bmse001296 1 4 41 bmse001296 1 5 51 bmse001296 1 5 52 bmse001296 1 6 53 bmse001296 1 6 54 bmse001296 1 7 55 bmse001296 1 7 56 bmse001296 1 8 57 bmse001296 1 8 58 bmse001296 1 9 59 bmse001296 1 9 60 bmse001296 1 10 65 bmse001296 1 10 66 bmse001296 1 11 67 bmse001296 1 11 68 bmse001296 1 12 69 bmse001296 1 12 70 bmse001296 1 13 71 bmse001296 1 13 72 bmse001296 1 stop_ save_