################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_1 _Assigned_chem_shift_list.Entry_ID bmse001331 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_DSS _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 . bmse001331 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001331 1 3 '1D 13C' 1 $sample_1 . bmse001331 1 4 '1D DEPT90' 1 $sample_1 . bmse001331 1 5 '1D DEPT135' 1 $sample_1 . bmse001331 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001331 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001331 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001331 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001331 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001331 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 . . bmse001331 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 BMET001331 C1 C 13 24.8011 . . 1 . . . . . . . . . bmse001331 1 2 2 1 1 1 1 BMET001331 C2 C 13 42.8185 . . 1 . . . . . . . . . bmse001331 1 3 3 1 1 1 1 BMET001331 C3 C 13 65.3387 . . 1 . . . . . . . . . bmse001331 1 4 4 1 1 1 1 BMET001331 C4 C 13 62.9511 . . 1 . . . . . . . . . bmse001331 1 5 5 1 1 1 1 BMET001331 C5 C 13 66.325 . . 1 . . . . . . . . . bmse001331 1 6 6 1 1 1 1 BMET001331 C6 C 13 177.6502 . . 1 . . . . . . . . . bmse001331 1 7 7 1 1 1 1 BMET001331 C7 C 13 75.2451 . . 4 . . . . . . . . . bmse001331 1 8 8 1 1 1 1 BMET001331 C8 C 13 76.4283 . . 4 . . . . . . . . . bmse001331 1 9 9 1 1 1 1 BMET001331 C9 C 13 77.3466 . . 4 . . . . . . . . . bmse001331 1 10 10 1 1 1 1 BMET001331 C10 C 13 71.0935 . . 4 . . . . . . . . . bmse001331 1 11 11 1 1 1 1 BMET001331 C11 C 13 54.5058 . . 1 . . . . . . . . . bmse001331 1 12 12 1 1 1 1 BMET001331 C12 C 13 71.2423 . . 4 . . . . . . . . . bmse001331 1 13 13 1 1 1 1 BMET001331 C13 C 13 72.6721 . . 4 . . . . . . . . . bmse001331 1 14 14 1 1 1 1 BMET001331 C14 C 13 73.5004 . . 4 . . . . . . . . . bmse001331 1 15 15 1 1 1 1 BMET001331 C15 C 13 73.7634 . . 4 . . . . . . . . . bmse001331 1 16 16 1 1 1 1 BMET001331 C16 C 13 74.3585 . . 4 . . . . . . . . . bmse001331 1 17 17 1 1 1 1 BMET001331 C17 C 13 74.5403 . . 4 . . . . . . . . . bmse001331 1 18 18 1 1 1 1 BMET001331 C18 C 13 82.3263 . . 1 . . . . . . . . . bmse001331 1 19 19 1 1 1 1 BMET001331 C19 C 13 75.0627 . . 4 . . . . . . . . . bmse001331 1 20 20 1 1 1 1 BMET001331 C20 C 13 98.3664 . . 1 . . . . . . . . . bmse001331 1 21 21 1 1 1 1 BMET001331 C21 C 13 105.9718 . . 1 . . . . . . . . . bmse001331 1 22 22 1 1 1 1 BMET001331 C22 C 13 176.2713 . . 1 . . . . . . . . . bmse001331 1 23 23 1 1 1 1 BMET001331 C23 C 13 103.0061 . . 1 . . . . . . . . . bmse001331 1 24 44 1 1 1 1 BMET001331 H44 H 1 2.0253 . . 1 . . . . . . . . . bmse001331 1 25 45 1 1 1 1 BMET001331 H45 H 1 2.0253 . . 1 . . . . . . . . . bmse001331 1 26 46 1 1 1 1 BMET001331 H46 H 1 2.0253 . . 1 . . . . . . . . . bmse001331 1 27 47 1 1 1 1 BMET001331 H47 H 1 1.7402 . . 2 . . . . . . . . . bmse001331 1 28 48 1 1 1 1 BMET001331 H48 H 1 2.7034 . . 2 . . . . . . . . . bmse001331 1 29 49 1 1 1 1 BMET001331 H49 H 1 3.6292 . . 2 . . . . . . . . . bmse001331 1 30 50 1 1 1 1 BMET001331 H50 H 1 3.8736 . . 2 . . . . . . . . . bmse001331 1 31 51 1 1 1 1 BMET001331 H51 H 1 3.791 . . 2 . . . . . . . . . bmse001331 1 32 52 1 1 1 1 BMET001331 H52 H 1 3.9366 . . 2 . . . . . . . . . bmse001331 1 33 53 1 1 1 1 BMET001331 H53 H 1 3.5932 . . 2 . . . . . . . . . bmse001331 1 34 54 1 1 1 1 BMET001331 H54 H 1 3.9725 . . 2 . . . . . . . . . bmse001331 1 35 55 1 1 1 1 BMET001331 H55 H 1 3.311 . . 4 . . . . . . . . . bmse001331 1 36 56 1 1 1 1 BMET001331 H56 H 1 3.5159 . . 4 . . . . . . . . . bmse001331 1 37 57 1 1 1 1 BMET001331 H57 H 1 3.5968 . . 4 . . . . . . . . . bmse001331 1 38 58 1 1 1 1 BMET001331 H58 H 1 3.6274 . . 4 . . . . . . . . . bmse001331 1 39 59 1 1 1 1 BMET001331 H59 H 1 3.8485 . . 1 . . . . . . . . . bmse001331 1 40 60 1 1 1 1 BMET001331 H60 H 1 3.6454 . . 4 . . . . . . . . . bmse001331 1 41 61 1 1 1 1 BMET001331 H61 H 1 3.6472 . . 4 . . . . . . . . . bmse001331 1 42 62 1 1 1 1 BMET001331 H62 H 1 3.7191 . . 4 . . . . . . . . . bmse001331 1 43 63 1 1 1 1 BMET001331 H63 H 1 3.8089 . . 4 . . . . . . . . . bmse001331 1 44 64 1 1 1 1 BMET001331 H64 H 1 3.8808 . . 4 . . . . . . . . . bmse001331 1 45 65 1 1 1 1 BMET001331 H65 H 1 3.9294 . . 4 . . . . . . . . . bmse001331 1 46 66 1 1 1 1 BMET001331 H66 H 1 3.6184 . . 1 . . . . . . . . . bmse001331 1 47 67 1 1 1 1 BMET001331 H67 H 1 3.9473 . . 4 . . . . . . . . . bmse001331 1 48 68 1 1 1 1 BMET001331 H68 H 1 4.6698 . . 1 . . . . . . . . . bmse001331 1 49 69 1 1 1 1 BMET001331 H69 H 1 4.4257 . . 1 . . . . . . . . . bmse001331 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 7 bmse001331 1 1 8 bmse001331 1 1 9 bmse001331 1 1 10 bmse001331 1 1 12 bmse001331 1 1 13 bmse001331 1 1 14 bmse001331 1 1 15 bmse001331 1 1 16 bmse001331 1 1 17 bmse001331 1 1 19 bmse001331 1 2 35 bmse001331 1 2 36 bmse001331 1 2 37 bmse001331 1 2 38 bmse001331 1 2 40 bmse001331 1 2 41 bmse001331 1 2 42 bmse001331 1 2 43 bmse001331 1 2 44 bmse001331 1 2 45 bmse001331 1 2 47 bmse001331 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_2 _Assigned_chem_shift_list.Entry_ID bmse001331 _Assigned_chem_shift_list.ID 2 _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_reference_TMS _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 11 '1D 1H' 2 $sample_2 . bmse001331 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001331 2 13 '1D 13C' 2 $sample_2 . bmse001331 2 14 '1D DEPT90' 2 $sample_2 . bmse001331 2 15 '1D DEPT135' 2 $sample_2 . bmse001331 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001331 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001331 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001331 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001331 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001331 2 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 . . bmse001331 2 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 BMET001331 C1 C 13 22.5902 . . 1 . . . . . . . . . bmse001331 2 2 2 1 1 1 1 BMET001331 C2 C 13 41.7816 . . 1 . . . . . . . . . bmse001331 2 3 3 1 1 1 1 BMET001331 C3 C 13 60.586 . . 4 . . . . . . . . . bmse001331 2 4 4 1 1 1 1 BMET001331 C4 C 13 60.6711 . . 4 . . . . . . . . . bmse001331 2 5 5 1 1 1 1 BMET001331 C5 C 13 63.3806 . . 1 . . . . . . . . . bmse001331 2 6 6 1 1 1 1 BMET001331 C6 C 13 172.2706 . . 1 . . . . . . . . . bmse001331 2 7 7 1 1 1 1 BMET001331 C7 C 13 74.4129 . . 4 . . . . . . . . . bmse001331 2 8 8 1 1 1 1 BMET001331 C8 C 13 74.7442 . . 4 . . . . . . . . . bmse001331 2 9 9 1 1 1 1 BMET001331 C9 C 13 75.0068 . . 4 . . . . . . . . . bmse001331 2 10 10 1 1 1 1 BMET001331 C10 C 13 67.396 . . 4 . . . . . . . . . bmse001331 2 11 11 1 1 1 1 BMET001331 C11 C 13 53.0066 . . 1 . . . . . . . . . bmse001331 2 12 12 1 1 1 1 BMET001331 C12 C 13 68.2027 . . 4 . . . . . . . . . bmse001331 2 13 13 1 1 1 1 BMET001331 C13 C 13 69.0447 . . 4 . . . . . . . . . bmse001331 2 14 14 1 1 1 1 BMET001331 C14 C 13 71.3534 . . 4 . . . . . . . . . bmse001331 2 15 15 1 1 1 1 BMET001331 C15 C 13 72.0006 . . 4 . . . . . . . . . bmse001331 2 16 16 1 1 1 1 BMET001331 C16 C 13 72.7995 . . 4 . . . . . . . . . bmse001331 2 17 17 1 1 1 1 BMET001331 C17 C 13 72.9104 . . 4 . . . . . . . . . bmse001331 2 18 18 1 1 1 1 BMET001331 C18 C 13 81.3291 . . 1 . . . . . . . . . bmse001331 2 19 19 1 1 1 1 BMET001331 C19 C 13 73.7822 . . 4 . . . . . . . . . bmse001331 2 20 20 1 1 1 1 BMET001331 C20 C 13 96.6281 . . 1 . . . . . . . . . bmse001331 2 21 21 1 1 1 1 BMET001331 C21 C 13 103.8133 . . 1 . . . . . . . . . bmse001331 2 22 22 1 1 1 1 BMET001331 C22 C 13 171.0163 . . 1 . . . . . . . . . bmse001331 2 23 23 1 1 1 1 BMET001331 C23 C 13 100.4187 . . 1 . . . . . . . . . bmse001331 2 24 44 1 1 1 1 BMET001331 H44 H 1 1.8717 . . 1 . . . . . . . . . bmse001331 2 25 45 1 1 1 1 BMET001331 H45 H 1 1.8717 . . 1 . . . . . . . . . bmse001331 2 26 46 1 1 1 1 BMET001331 H46 H 1 1.8717 . . 1 . . . . . . . . . bmse001331 2 27 47 1 1 1 1 BMET001331 H47 H 1 1.3029 . . 2 . . . . . . . . . bmse001331 2 28 48 1 1 1 1 BMET001331 H48 H 1 2.6107 . . 2 . . . . . . . . . bmse001331 2 29 49 1 1 1 1 BMET001331 H49 H 1 3.5593 . . 4 . . . . . . . . . bmse001331 2 30 50 1 1 1 1 BMET001331 H50 H 1 3.6093 . . 4 . . . . . . . . . bmse001331 2 31 51 1 1 1 1 BMET001331 H51 H 1 3.623 . . 4 . . . . . . . . . bmse001331 2 32 52 1 1 1 1 BMET001331 H52 H 1 3.728 . . 4 . . . . . . . . . bmse001331 2 33 53 1 1 1 1 BMET001331 H53 H 1 3.3242 . . 2 . . . . . . . . . bmse001331 2 34 54 1 1 1 1 BMET001331 H54 H 1 3.5705 . . 2 . . . . . . . . . bmse001331 2 35 55 1 1 1 1 BMET001331 H55 H 1 2.9741 . . 4 . . . . . . . . . bmse001331 2 36 56 1 1 1 1 BMET001331 H56 H 1 3.1844 . . 4 . . . . . . . . . bmse001331 2 37 57 1 1 1 1 BMET001331 H57 H 1 3.2789 . . 4 . . . . . . . . . bmse001331 2 38 58 1 1 1 1 BMET001331 H58 H 1 3.2812 . . 4 . . . . . . . . . bmse001331 2 39 59 1 1 1 1 BMET001331 H59 H 1 3.3204 . . 1 . . . . . . . . . bmse001331 2 40 60 1 1 1 1 BMET001331 H60 H 1 3.2907 . . 4 . . . . . . . . . bmse001331 2 41 61 1 1 1 1 BMET001331 H61 H 1 3.3379 . . 4 . . . . . . . . . bmse001331 2 42 62 1 1 1 1 BMET001331 H62 H 1 3.482 . . 4 . . . . . . . . . bmse001331 2 43 63 1 1 1 1 BMET001331 H63 H 1 3.5293 . . 4 . . . . . . . . . bmse001331 2 44 64 1 1 1 1 BMET001331 H64 H 1 3.5671 . . 4 . . . . . . . . . bmse001331 2 45 65 1 1 1 1 BMET001331 H65 H 1 3.5742 . . 4 . . . . . . . . . bmse001331 2 46 66 1 1 1 1 BMET001331 H66 H 1 3.2482 . . 1 . . . . . . . . . bmse001331 2 47 67 1 1 1 1 BMET001331 H67 H 1 3.6828 . . 4 . . . . . . . . . bmse001331 2 48 68 1 1 1 1 BMET001331 H68 H 1 4.3153 . . 1 . . . . . . . . . bmse001331 2 49 69 1 1 1 1 BMET001331 H69 H 1 4.1777 . . 1 . . . . . . . . . bmse001331 2 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 bmse001331 2 1 4 bmse001331 2 2 7 bmse001331 2 2 8 bmse001331 2 2 9 bmse001331 2 2 10 bmse001331 2 2 12 bmse001331 2 2 13 bmse001331 2 2 14 bmse001331 2 2 15 bmse001331 2 2 16 bmse001331 2 2 17 bmse001331 2 2 19 bmse001331 2 3 29 bmse001331 2 3 30 bmse001331 2 3 31 bmse001331 2 3 32 bmse001331 2 4 35 bmse001331 2 4 36 bmse001331 2 4 37 bmse001331 2 4 38 bmse001331 2 4 40 bmse001331 2 4 41 bmse001331 2 4 42 bmse001331 2 4 43 bmse001331 2 4 44 bmse001331 2 4 45 bmse001331 2 4 47 bmse001331 2 stop_ save_