################################### # 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 bmse001308 _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 . bmse001308 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001308 1 3 '1D 13C' 1 $sample_1 . bmse001308 1 4 '1D DEPT90' 1 $sample_1 . bmse001308 1 5 '1D DEPT135' 1 $sample_1 . bmse001308 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001308 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001308 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001308 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001308 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001308 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 . . bmse001308 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 BMET001308 C1 C 13 18.0668 . . 1 . . . . . . . . . bmse001308 1 2 2 1 1 1 1 BMET001308 C2 C 13 55.6625 . . 1 . . . . . . . . . bmse001308 1 3 3 1 1 1 1 BMET001308 C3 C 13 111.9644 . . 4 . . . . . . . . . bmse001308 1 4 4 1 1 1 1 BMET001308 C4 C 13 114.1259 . . 4 . . . . . . . . . bmse001308 1 5 5 1 1 1 1 BMET001308 C5 C 13 114.2092 . . 4 . . . . . . . . . bmse001308 1 6 6 1 1 1 1 BMET001308 C6 C 13 95.1526 . . 4 . . . . . . . . . bmse001308 1 7 7 1 1 1 1 BMET001308 C7 C 13 96.2605 . . 4 . . . . . . . . . bmse001308 1 8 8 1 1 1 1 BMET001308 C8 C 13 42.1662 . . 1 . . . . . . . . . bmse001308 1 9 9 1 1 1 1 BMET001308 C9 C 13 60.4005 . . 1 . . . . . . . . . bmse001308 1 10 10 1 1 1 1 BMET001308 C10 C 13 68.2993 . . 1 . . . . . . . . . bmse001308 1 11 11 1 1 1 1 BMET001308 C11 C 13 130.88 . . 1 . . . . . . . . . bmse001308 1 12 12 1 1 1 1 BMET001308 C12 C 13 164.8525 . . 1 . . . . . . . . . bmse001308 1 13 13 1 1 1 1 BMET001308 C13 C 13 146.4766 . . 1 . . . . . . . . . bmse001308 1 14 14 1 1 1 1 BMET001308 C14 C 13 162.6121 . . 1 . . . . . . . . . bmse001308 1 15 15 1 1 1 1 BMET001308 C15 C 13 197.2451 . . 1 . . . . . . . . . bmse001308 1 16 16 1 1 1 1 BMET001308 C16 C 13 147.987 . . 1 . . . . . . . . . bmse001308 1 17 17 1 1 1 1 BMET001308 C17 C 13 78.4408 . . 1 . . . . . . . . . bmse001308 1 18 18 1 1 1 1 BMET001308 C18 C 13 162.9326 . . 1 . . . . . . . . . bmse001308 1 19 19 1 1 1 1 BMET001308 C19 C 13 69.5443 . . 4 . . . . . . . . . bmse001308 1 20 20 1 1 1 1 BMET001308 C20 C 13 103.3302 . . 1 . . . . . . . . . bmse001308 1 21 21 1 1 1 1 BMET001308 C21 C 13 71.7936 . . 1 . . . . . . . . . bmse001308 1 22 22 1 1 1 1 BMET001308 C22 C 13 70.3852 . . 4 . . . . . . . . . bmse001308 1 23 23 1 1 1 1 BMET001308 C23 C 13 70.444 . . 4 . . . . . . . . . bmse001308 1 24 24 1 1 1 1 BMET001308 C24 C 13 76.0367 . . 4 . . . . . . . . . bmse001308 1 25 25 1 1 1 1 BMET001308 C25 C 13 76.1482 . . 4 . . . . . . . . . bmse001308 1 26 26 1 1 1 1 BMET001308 C26 C 13 76.8968 . . 4 . . . . . . . . . bmse001308 1 27 27 1 1 1 1 BMET001308 C27 C 13 100.4011 . . 1 . . . . . . . . . bmse001308 1 28 28 1 1 1 1 BMET001308 C28 C 13 97.3613 . . 1 . . . . . . . . . bmse001308 1 29 44 1 1 1 1 BMET001308 H44 H 1 1.1615 . . 1 . . . . . . . . . bmse001308 1 30 45 1 1 1 1 BMET001308 H45 H 1 1.1615 . . 1 . . . . . . . . . bmse001308 1 31 46 1 1 1 1 BMET001308 H46 H 1 1.1615 . . 1 . . . . . . . . . bmse001308 1 32 47 1 1 1 1 BMET001308 H47 H 1 3.7747 . . 1 . . . . . . . . . bmse001308 1 33 48 1 1 1 1 BMET001308 H48 H 1 3.7747 . . 1 . . . . . . . . . bmse001308 1 34 49 1 1 1 1 BMET001308 H49 H 1 3.7747 . . 1 . . . . . . . . . bmse001308 1 35 50 1 1 1 1 BMET001308 H50 H 1 6.8842 . . 4 . . . . . . . . . bmse001308 1 36 51 1 1 1 1 BMET001308 H51 H 1 6.9287 . . 4 . . . . . . . . . bmse001308 1 37 52 1 1 1 1 BMET001308 H52 H 1 6.943 . . 4 . . . . . . . . . bmse001308 1 38 53 1 1 1 1 BMET001308 H53 H 1 6.0866 . . 4 . . . . . . . . . bmse001308 1 39 54 1 1 1 1 BMET001308 H54 H 1 6.111 . . 4 . . . . . . . . . bmse001308 1 40 55 1 1 1 1 BMET001308 H55 H 1 2.7381 . . 2 . . . . . . . . . bmse001308 1 41 56 1 1 1 1 BMET001308 H56 H 1 3.2837 . . 2 . . . . . . . . . bmse001308 1 42 57 1 1 1 1 BMET001308 H57 H 1 3.4325 . . 2 . . . . . . . . . bmse001308 1 43 58 1 1 1 1 BMET001308 H58 H 1 3.6571 . . 2 . . . . . . . . . bmse001308 1 44 59 1 1 1 1 BMET001308 H59 H 1 3.7053 . . 1 . . . . . . . . . bmse001308 1 45 60 1 1 1 1 BMET001308 H60 H 1 5.507 . . 1 . . . . . . . . . bmse001308 1 46 61 1 1 1 1 BMET001308 H61 H 1 3.1588 . . 4 . . . . . . . . . bmse001308 1 47 62 1 1 1 1 BMET001308 H62 H 1 3.2002 . . 1 . . . . . . . . . bmse001308 1 48 63 1 1 1 1 BMET001308 H63 H 1 3.4276 . . 4 . . . . . . . . . bmse001308 1 49 64 1 1 1 1 BMET001308 H64 H 1 3.3095 . . 4 . . . . . . . . . bmse001308 1 50 65 1 1 1 1 BMET001308 H65 H 1 3.4463 . . 4 . . . . . . . . . bmse001308 1 51 66 1 1 1 1 BMET001308 H66 H 1 3.4035 . . 4 . . . . . . . . . bmse001308 1 52 67 1 1 1 1 BMET001308 H67 H 1 3.6683 . . 4 . . . . . . . . . bmse001308 1 53 68 1 1 1 1 BMET001308 H68 H 1 5.1044 . . 1 . . . . . . . . . bmse001308 1 54 69 1 1 1 1 BMET001308 H69 H 1 5.1431 . . 1 . . . . . . . . . bmse001308 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 bmse001308 1 1 4 bmse001308 1 1 5 bmse001308 1 2 6 bmse001308 1 2 7 bmse001308 1 3 19 bmse001308 1 3 22 bmse001308 1 3 24 bmse001308 1 3 26 bmse001308 1 4 23 bmse001308 1 4 25 bmse001308 1 5 35 bmse001308 1 5 36 bmse001308 1 5 37 bmse001308 1 6 38 bmse001308 1 6 39 bmse001308 1 7 40 bmse001308 1 7 41 bmse001308 1 8 42 bmse001308 1 8 43 bmse001308 1 9 46 bmse001308 1 9 48 bmse001308 1 9 50 bmse001308 1 9 52 bmse001308 1 10 49 bmse001308 1 10 51 bmse001308 1 stop_ save_