################################### # 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 bmse001306 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . bmse001306 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001306 1 3 '1D 13C' 1 $sample_1 . bmse001306 1 4 '1D DEPT90' 1 $sample_1 . bmse001306 1 5 '1D DEPT135' 1 $sample_1 . bmse001306 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001306 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001306 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001306 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001306 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001306 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 . . bmse001306 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 BMET001306 C1 C 13 22.8741 . . 1 . . . . . . . . . bmse001306 1 2 2 1 1 1 1 BMET001306 C2 C 13 22.848 . . 1 . . . . . . . . . bmse001306 1 3 3 1 1 1 1 BMET001306 C3 C 13 129.6483 . . 4 . . . . . . . . . bmse001306 1 4 4 1 1 1 1 BMET001306 C4 C 13 130.9451 . . 4 . . . . . . . . . bmse001306 1 5 5 1 1 1 1 BMET001306 C5 C 13 134.7472 . . 4 . . . . . . . . . bmse001306 1 6 6 1 1 1 1 BMET001306 C6 C 13 134.8128 . . 4 . . . . . . . . . bmse001306 1 7 7 1 1 1 1 BMET001306 C7 C 13 116.2915 . . 4 . . . . . . . . . bmse001306 1 8 8 1 1 1 1 BMET001306 C8 C 13 116.2915 . . 4 . . . . . . . . . bmse001306 1 9 9 1 1 1 1 BMET001306 C9 C 13 116.2915 . . 4 . . . . . . . . . bmse001306 1 10 10 1 1 1 1 BMET001306 C10 C 13 116.2915 . . 4 . . . . . . . . . bmse001306 1 11 11 1 1 1 1 BMET001306 C11 C 13 116.4642 . . 4 . . . . . . . . . bmse001306 1 12 12 1 1 1 1 BMET001306 C12 C 13 121.5037 . . 4 . . . . . . . . . bmse001306 1 13 13 1 1 1 1 BMET001306 C13 C 13 125.1842 . . 4 . . . . . . . . . bmse001306 1 14 14 1 1 1 1 BMET001306 C14 C 13 126.9014 . . 4 . . . . . . . . . bmse001306 1 15 15 1 1 1 1 BMET001306 C15 C 13 128.912 . . 4 . . . . . . . . . bmse001306 1 16 16 1 1 1 1 BMET001306 C16 C 13 129.5879 . . 4 . . . . . . . . . bmse001306 1 17 17 1 1 1 1 BMET001306 C17 C 13 40.5309 . . 1 . . . . . . . . . bmse001306 1 18 18 1 1 1 1 BMET001306 C18 C 13 42.2113 . . 1 . . . . . . . . . bmse001306 1 19 19 1 1 1 1 BMET001306 C19 C 13 44.0429 . . 1 . . . . . . . . . bmse001306 1 20 20 1 1 1 1 BMET001306 C20 C 13 44.9658 . . 1 . . . . . . . . . bmse001306 1 21 21 1 1 1 1 BMET001306 C21 C 13 27.6517 . . 1 . . . . . . . . . bmse001306 1 22 22 1 1 1 1 BMET001306 C22 C 13 118.1507 . . 4 . . . . . . . . . bmse001306 1 23 23 1 1 1 1 BMET001306 C23 C 13 123.3267 . . 4 . . . . . . . . . bmse001306 1 24 24 1 1 1 1 BMET001306 C24 C 13 130.2742 . . 4 . . . . . . . . . bmse001306 1 25 25 1 1 1 1 BMET001306 C25 C 13 136.353 . . 4 . . . . . . . . . bmse001306 1 26 26 1 1 1 1 BMET001306 C26 C 13 69.009 . . 1 . . . . . . . . . bmse001306 1 27 27 1 1 1 1 BMET001306 C27 C 13 68.9521 . . 1 . . . . . . . . . bmse001306 1 28 28 1 1 1 1 BMET001306 C28 C 13 181.9876 . . 1 . . . . . . . . . bmse001306 1 29 29 1 1 1 1 BMET001306 C29 C 13 138.9879 . . 4 . . . . . . . . . bmse001306 1 30 30 1 1 1 1 BMET001306 C30 C 13 139.8577 . . 4 . . . . . . . . . bmse001306 1 31 31 1 1 1 1 BMET001306 C31 C 13 162.8436 . . 4 . . . . . . . . . bmse001306 1 32 32 1 1 1 1 BMET001306 C32 C 13 164.8044 . . 4 . . . . . . . . . bmse001306 1 33 33 1 1 1 1 BMET001306 C33 C 13 169.5744 . . 4 . . . . . . . . . bmse001306 1 34 42 1 1 1 1 BMET001306 H42 H 1 1.4762 . . 1 . . . . . . . . . bmse001306 1 35 43 1 1 1 1 BMET001306 H43 H 1 1.4762 . . 1 . . . . . . . . . bmse001306 1 36 44 1 1 1 1 BMET001306 H44 H 1 1.4762 . . 1 . . . . . . . . . bmse001306 1 37 45 1 1 1 1 BMET001306 H45 H 1 1.4762 . . 1 . . . . . . . . . bmse001306 1 38 46 1 1 1 1 BMET001306 H46 H 1 1.4762 . . 1 . . . . . . . . . bmse001306 1 39 47 1 1 1 1 BMET001306 H47 H 1 1.4762 . . 1 . . . . . . . . . bmse001306 1 40 48 1 1 1 1 BMET001306 H48 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 41 49 1 1 1 1 BMET001306 H49 H 1 7.0294 . . 4 . . . . . . . . . bmse001306 1 42 50 1 1 1 1 BMET001306 H50 H 1 7.0527 . . 4 . . . . . . . . . bmse001306 1 43 51 1 1 1 1 BMET001306 H51 H 1 7.0813 . . 4 . . . . . . . . . bmse001306 1 44 52 1 1 1 1 BMET001306 H52 H 1 7.1176 . . 4 . . . . . . . . . bmse001306 1 45 53 1 1 1 1 BMET001306 H53 H 1 7.2031 . . 4 . . . . . . . . . bmse001306 1 46 54 1 1 1 1 BMET001306 H54 H 1 7.2239 . . 4 . . . . . . . . . bmse001306 1 47 55 1 1 1 1 BMET001306 H55 H 1 7.2861 . . 4 . . . . . . . . . bmse001306 1 48 56 1 1 1 1 BMET001306 H56 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 49 57 1 1 1 1 BMET001306 H57 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 50 58 1 1 1 1 BMET001306 H58 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 51 59 1 1 1 1 BMET001306 H59 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 52 60 1 1 1 1 BMET001306 H60 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 53 61 1 1 1 1 BMET001306 H61 H 1 7.0164 . . 4 . . . . . . . . . bmse001306 1 54 62 1 1 1 1 BMET001306 H62 H 1 1.675 . . 1 . . . . . . . . . bmse001306 1 55 63 1 1 1 1 BMET001306 H63 H 1 1.675 . . 1 . . . . . . . . . bmse001306 1 56 64 1 1 1 1 BMET001306 H64 H 1 3.8997 . . 2 . . . . . . . . . bmse001306 1 57 65 1 1 1 1 BMET001306 H65 H 1 4.0604 . . 2 . . . . . . . . . bmse001306 1 58 66 1 1 1 1 BMET001306 H66 H 1 1.3794 . . 2 . . . . . . . . . bmse001306 1 59 67 1 1 1 1 BMET001306 H67 H 1 1.5246 . . 2 . . . . . . . . . bmse001306 1 60 68 1 1 1 1 BMET001306 H68 H 1 2.2247 . . 2 . . . . . . . . . bmse001306 1 61 69 1 1 1 1 BMET001306 H69 H 1 2.3076 . . 2 . . . . . . . . . bmse001306 1 62 70 1 1 1 1 BMET001306 H70 H 1 3.3494 . . 1 . . . . . . . . . bmse001306 1 63 71 1 1 1 1 BMET001306 H71 H 1 3.6416 . . 1 . . . . . . . . . bmse001306 1 64 72 1 1 1 1 BMET001306 H72 H 1 3.9965 . . 1 . . . . . . . . . bmse001306 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 bmse001306 1 1 4 bmse001306 1 1 5 bmse001306 1 1 6 bmse001306 1 1 7 bmse001306 1 1 8 bmse001306 1 1 9 bmse001306 1 1 10 bmse001306 1 1 11 bmse001306 1 1 12 bmse001306 1 1 13 bmse001306 1 1 14 bmse001306 1 1 15 bmse001306 1 1 16 bmse001306 1 2 22 bmse001306 1 2 23 bmse001306 1 2 24 bmse001306 1 2 25 bmse001306 1 2 29 bmse001306 1 2 30 bmse001306 1 2 31 bmse001306 1 2 32 bmse001306 1 2 33 bmse001306 1 3 40 bmse001306 1 3 41 bmse001306 1 3 42 bmse001306 1 3 43 bmse001306 1 3 44 bmse001306 1 3 45 bmse001306 1 3 46 bmse001306 1 3 47 bmse001306 1 3 48 bmse001306 1 3 49 bmse001306 1 3 50 bmse001306 1 3 51 bmse001306 1 3 52 bmse001306 1 3 53 bmse001306 1 4 56 bmse001306 1 4 57 bmse001306 1 5 58 bmse001306 1 5 59 bmse001306 1 6 60 bmse001306 1 6 61 bmse001306 1 stop_ save_