################################### # 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 bmse001236 _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 . bmse001236 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001236 1 3 '1D 13C' 1 $sample_1 . bmse001236 1 4 '1D DEPT90' 1 $sample_1 . bmse001236 1 5 '1D DEPT135' 1 $sample_1 . bmse001236 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001236 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001236 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001236 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001236 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001236 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 . . bmse001236 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 BMET001236 C1 C 13 13.9606 . . 1 . . . . . . . . . bmse001236 1 2 2 1 1 1 1 BMET001236 C2 C 13 45.8106 . . 2 . . . . . . . . . bmse001236 1 3 3 1 1 1 1 BMET001236 C3 C 13 45.865 . . 2 . . . . . . . . . bmse001236 1 4 4 1 1 1 1 BMET001236 C4 C 13 29.8137 . . 1 . . . . . . . . . bmse001236 1 5 5 1 1 1 1 BMET001236 C5 C 13 133.0791 . . 4 . . . . . . . . . bmse001236 1 6 6 1 1 1 1 BMET001236 C6 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 7 7 1 1 1 1 BMET001236 C7 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 8 8 1 1 1 1 BMET001236 C8 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 9 9 1 1 1 1 BMET001236 C9 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 10 10 1 1 1 1 BMET001236 C10 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 11 11 1 1 1 1 BMET001236 C11 C 13 115.8629 . . 4 . . . . . . . . . bmse001236 1 12 12 1 1 1 1 BMET001236 C12 C 13 126.9878 . . 4 . . . . . . . . . bmse001236 1 13 13 1 1 1 1 BMET001236 C13 C 13 128.8936 . . 4 . . . . . . . . . bmse001236 1 14 14 1 1 1 1 BMET001236 C14 C 13 130.919 . . 4 . . . . . . . . . bmse001236 1 15 15 1 1 1 1 BMET001236 C15 C 13 130.9367 . . 4 . . . . . . . . . bmse001236 1 16 16 1 1 1 1 BMET001236 C16 C 13 131.621 . . 4 . . . . . . . . . bmse001236 1 17 17 1 1 1 1 BMET001236 C17 C 13 131.6464 . . 4 . . . . . . . . . bmse001236 1 18 18 1 1 1 1 BMET001236 C18 C 13 59.1018 . . 1 . . . . . . . . . bmse001236 1 19 19 1 1 1 1 BMET001236 C19 C 13 66.5909 . . 1 . . . . . . . . . bmse001236 1 20 20 1 1 1 1 BMET001236 C20 C 13 139.7727 . . 1 . . . . . . . . . bmse001236 1 21 21 1 1 1 1 BMET001236 C21 C 13 136.3298 . . 4 . . . . . . . . . bmse001236 1 22 22 1 1 1 1 BMET001236 C22 C 13 137.5591 . . 4 . . . . . . . . . bmse001236 1 23 23 1 1 1 1 BMET001236 C23 C 13 157.3465 . . 1 . . . . . . . . . bmse001236 1 24 24 1 1 1 1 BMET001236 C24 C 13 158.9525 . . 1 . . . . . . . . . bmse001236 1 25 25 1 1 1 1 BMET001236 C25 C 13 142.0174 . . 1 . . . . . . . . . bmse001236 1 26 26 1 1 1 1 BMET001236 C26 C 13 144.1515 . . 1 . . . . . . . . . bmse001236 1 27 30 1 1 1 1 BMET001236 H30 H 1 0.9028 . . 1 . . . . . . . . . bmse001236 1 28 31 1 1 1 1 BMET001236 H31 H 1 0.9028 . . 1 . . . . . . . . . bmse001236 1 29 32 1 1 1 1 BMET001236 H32 H 1 0.9028 . . 1 . . . . . . . . . bmse001236 1 30 33 1 1 1 1 BMET001236 H33 H 1 2.2773 . . 2 . . . . . . . . . bmse001236 1 31 34 1 1 1 1 BMET001236 H34 H 1 2.2773 . . 2 . . . . . . . . . bmse001236 1 32 35 1 1 1 1 BMET001236 H35 H 1 2.2773 . . 2 . . . . . . . . . bmse001236 1 33 36 1 1 1 1 BMET001236 H36 H 1 2.3582 . . 2 . . . . . . . . . bmse001236 1 34 37 1 1 1 1 BMET001236 H37 H 1 2.3582 . . 2 . . . . . . . . . bmse001236 1 35 38 1 1 1 1 BMET001236 H38 H 1 2.3582 . . 2 . . . . . . . . . bmse001236 1 36 39 1 1 1 1 BMET001236 H39 H 1 2.4794 . . 1 . . . . . . . . . bmse001236 1 37 40 1 1 1 1 BMET001236 H40 H 1 2.4794 . . 1 . . . . . . . . . bmse001236 1 38 41 1 1 1 1 BMET001236 H41 H 1 6.3956 . . 4 . . . . . . . . . bmse001236 1 39 42 1 1 1 1 BMET001236 H42 H 1 6.5566 . . 4 . . . . . . . . . bmse001236 1 40 43 1 1 1 1 BMET001236 H43 H 1 6.6331 . . 4 . . . . . . . . . bmse001236 1 41 44 1 1 1 1 BMET001236 H44 H 1 6.7458 . . 4 . . . . . . . . . bmse001236 1 42 45 1 1 1 1 BMET001236 H45 H 1 6.7538 . . 4 . . . . . . . . . bmse001236 1 43 46 1 1 1 1 BMET001236 H46 H 1 6.9229 . . 4 . . . . . . . . . bmse001236 1 44 47 1 1 1 1 BMET001236 H47 H 1 7.0034 . . 4 . . . . . . . . . bmse001236 1 45 48 1 1 1 1 BMET001236 H48 H 1 7.0758 . . 4 . . . . . . . . . bmse001236 1 46 49 1 1 1 1 BMET001236 H49 H 1 7.0839 . . 4 . . . . . . . . . bmse001236 1 47 50 1 1 1 1 BMET001236 H50 H 1 7.1282 . . 4 . . . . . . . . . bmse001236 1 48 51 1 1 1 1 BMET001236 H51 H 1 7.1362 . . 4 . . . . . . . . . bmse001236 1 49 52 1 1 1 1 BMET001236 H52 H 1 6.3956 . . 4 . . . . . . . . . bmse001236 1 50 53 1 1 1 1 BMET001236 H53 H 1 6.3956 . . 4 . . . . . . . . . bmse001236 1 51 54 1 1 1 1 BMET001236 H54 H 1 2.6883 . . 2 . . . . . . . . . bmse001236 1 52 55 1 1 1 1 BMET001236 H55 H 1 2.7826 . . 2 . . . . . . . . . bmse001236 1 53 56 1 1 1 1 BMET001236 H56 H 1 3.9482 . . 2 . . . . . . . . . bmse001236 1 54 57 1 1 1 1 BMET001236 H57 H 1 4.1032 . . 2 . . . . . . . . . bmse001236 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 2 bmse001236 1 1 3 bmse001236 1 2 5 bmse001236 1 2 6 bmse001236 1 2 7 bmse001236 1 2 8 bmse001236 1 2 9 bmse001236 1 2 10 bmse001236 1 2 11 bmse001236 1 2 12 bmse001236 1 2 13 bmse001236 1 2 14 bmse001236 1 2 15 bmse001236 1 2 16 bmse001236 1 2 17 bmse001236 1 3 21 bmse001236 1 3 22 bmse001236 1 4 30 bmse001236 1 4 31 bmse001236 1 4 32 bmse001236 1 4 33 bmse001236 1 4 34 bmse001236 1 4 35 bmse001236 1 5 38 bmse001236 1 5 39 bmse001236 1 5 40 bmse001236 1 5 41 bmse001236 1 5 42 bmse001236 1 5 43 bmse001236 1 5 44 bmse001236 1 5 45 bmse001236 1 5 46 bmse001236 1 5 47 bmse001236 1 5 48 bmse001236 1 5 49 bmse001236 1 5 50 bmse001236 1 6 51 bmse001236 1 6 52 bmse001236 1 7 53 bmse001236 1 7 54 bmse001236 1 stop_ save_