################################### # 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 bmse001326 _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 . bmse001326 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001326 1 3 '1D 13C' 1 $sample_1 . bmse001326 1 4 '1D DEPT90' 1 $sample_1 . bmse001326 1 5 '1D DEPT135' 1 $sample_1 . bmse001326 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001326 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001326 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001326 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001326 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001326 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 . . bmse001326 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 BMET001326 C1 C 13 18.0098 . . 1 . . . . . . . . . bmse001326 1 2 2 1 1 1 1 BMET001326 C2 C 13 98.6321 . . 1 . . . . . . . . . bmse001326 1 3 3 1 1 1 1 BMET001326 C3 C 13 62.7514 . . 4 . . . . . . . . . bmse001326 1 4 4 1 1 1 1 BMET001326 C4 C 13 63.8419 . . 4 . . . . . . . . . bmse001326 1 5 5 1 1 1 1 BMET001326 C5 C 13 69.671 . . 1 . . . . . . . . . bmse001326 1 6 6 1 1 1 1 BMET001326 C6 C 13 77.9576 . . 4 . . . . . . . . . bmse001326 1 7 7 1 1 1 1 BMET001326 C7 C 13 78.0488 . . 4 . . . . . . . . . bmse001326 1 8 8 1 1 1 1 BMET001326 C8 C 13 78.4906 . . 4 . . . . . . . . . bmse001326 1 9 9 1 1 1 1 BMET001326 C9 C 13 78.9793 . . 4 . . . . . . . . . bmse001326 1 10 10 1 1 1 1 BMET001326 C10 C 13 70.8682 . . 4 . . . . . . . . . bmse001326 1 11 11 1 1 1 1 BMET001326 C11 C 13 71.8634 . . 4 . . . . . . . . . bmse001326 1 12 12 1 1 1 1 BMET001326 C12 C 13 72.3225 . . 4 . . . . . . . . . bmse001326 1 13 13 1 1 1 1 BMET001326 C13 C 13 73.9938 . . 4 . . . . . . . . . bmse001326 1 14 14 1 1 1 1 BMET001326 C14 C 13 74.3958 . . 4 . . . . . . . . . bmse001326 1 15 15 1 1 1 1 BMET001326 C15 C 13 76.3139 . . 4 . . . . . . . . . bmse001326 1 16 16 1 1 1 1 BMET001326 C16 C 13 76.6425 . . 4 . . . . . . . . . bmse001326 1 17 17 1 1 1 1 BMET001326 C17 C 13 102.0568 . . 1 . . . . . . . . . bmse001326 1 18 18 1 1 1 1 BMET001326 C18 C 13 102.9436 . . 1 . . . . . . . . . bmse001326 1 19 34 1 1 1 1 BMET001326 H34 H 1 1.2155 . . 1 . . . . . . . . . bmse001326 1 20 35 1 1 1 1 BMET001326 H35 H 1 1.2155 . . 1 . . . . . . . . . bmse001326 1 21 36 1 1 1 1 BMET001326 H36 H 1 1.2155 . . 1 . . . . . . . . . bmse001326 1 22 37 1 1 1 1 BMET001326 H37 H 1 5.2191 . . 1 . . . . . . . . . bmse001326 1 23 38 1 1 1 1 BMET001326 H38 H 1 3.7325 . . 4 . . . . . . . . . bmse001326 1 24 39 1 1 1 1 BMET001326 H39 H 1 3.7786 . . 4 . . . . . . . . . bmse001326 1 25 40 1 1 1 1 BMET001326 H40 H 1 3.8017 . . 4 . . . . . . . . . bmse001326 1 26 41 1 1 1 1 BMET001326 H41 H 1 3.9362 . . 4 . . . . . . . . . bmse001326 1 27 42 1 1 1 1 BMET001326 H42 H 1 4.2278 . . 1 . . . . . . . . . bmse001326 1 28 43 1 1 1 1 BMET001326 H43 H 1 3.2987 . . 4 . . . . . . . . . bmse001326 1 29 44 1 1 1 1 BMET001326 H44 H 1 3.4771 . . 4 . . . . . . . . . bmse001326 1 30 45 1 1 1 1 BMET001326 H45 H 1 3.5832 . . 4 . . . . . . . . . bmse001326 1 31 46 1 1 1 1 BMET001326 H46 H 1 3.6555 . . 4 . . . . . . . . . bmse001326 1 32 47 1 1 1 1 BMET001326 H47 H 1 3.6909 . . 4 . . . . . . . . . bmse001326 1 33 48 1 1 1 1 BMET001326 H48 H 1 3.7195 . . 4 . . . . . . . . . bmse001326 1 34 49 1 1 1 1 BMET001326 H49 H 1 3.7818 . . 4 . . . . . . . . . bmse001326 1 35 50 1 1 1 1 BMET001326 H50 H 1 3.7885 . . 4 . . . . . . . . . bmse001326 1 36 51 1 1 1 1 BMET001326 H51 H 1 3.802 . . 4 . . . . . . . . . bmse001326 1 37 52 1 1 1 1 BMET001326 H52 H 1 3.8642 . . 4 . . . . . . . . . bmse001326 1 38 53 1 1 1 1 BMET001326 H53 H 1 3.8861 . . 4 . . . . . . . . . bmse001326 1 39 54 1 1 1 1 BMET001326 H54 H 1 5.3006 . . 1 . . . . . . . . . bmse001326 1 40 55 1 1 1 1 BMET001326 H55 H 1 4.5198 . . 1 . . . . . . . . . bmse001326 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 bmse001326 1 1 4 bmse001326 1 2 6 bmse001326 1 2 7 bmse001326 1 2 8 bmse001326 1 2 9 bmse001326 1 2 10 bmse001326 1 2 11 bmse001326 1 2 12 bmse001326 1 2 13 bmse001326 1 2 14 bmse001326 1 2 15 bmse001326 1 2 16 bmse001326 1 3 23 bmse001326 1 3 24 bmse001326 1 3 25 bmse001326 1 3 26 bmse001326 1 4 28 bmse001326 1 4 29 bmse001326 1 4 30 bmse001326 1 4 31 bmse001326 1 4 32 bmse001326 1 4 33 bmse001326 1 4 34 bmse001326 1 4 35 bmse001326 1 4 36 bmse001326 1 4 37 bmse001326 1 4 38 bmse001326 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 bmse001326 _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 . bmse001326 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001326 2 13 '1D 13C' 2 $sample_2 . bmse001326 2 14 '1D DEPT90' 2 $sample_2 . bmse001326 2 15 '1D DEPT135' 2 $sample_2 . bmse001326 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001326 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001326 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001326 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001326 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001326 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 . . bmse001326 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 BMET001326 C1 C 13 16.4749 . . 1 . . . . . . . . . bmse001326 2 2 2 1 1 1 1 BMET001326 C2 C 13 92.0818 . . 1 . . . . . . . . . bmse001326 2 3 3 1 1 1 1 BMET001326 C3 C 13 59.6603 . . 4 . . . . . . . . . bmse001326 2 4 4 1 1 1 1 BMET001326 C4 C 13 60.1812 . . 4 . . . . . . . . . bmse001326 2 5 5 1 1 1 1 BMET001326 C5 C 13 66.415 . . 1 . . . . . . . . . bmse001326 2 6 6 1 1 1 1 BMET001326 C6 C 13 75.316 . . 4 . . . . . . . . . bmse001326 2 7 7 1 1 1 1 BMET001326 C7 C 13 77.1686 . . 4 . . . . . . . . . bmse001326 2 8 8 1 1 1 1 BMET001326 C8 C 13 77.8242 . . 4 . . . . . . . . . bmse001326 2 9 9 1 1 1 1 BMET001326 C9 C 13 78.1976 . . 4 . . . . . . . . . bmse001326 2 10 10 1 1 1 1 BMET001326 C10 C 13 68.1677 . . 4 . . . . . . . . . bmse001326 2 11 11 1 1 1 1 BMET001326 C11 C 13 68.7731 . . 4 . . . . . . . . . bmse001326 2 12 12 1 1 1 1 BMET001326 C12 C 13 69.6656 . . 4 . . . . . . . . . bmse001326 2 13 13 1 1 1 1 BMET001326 C13 C 13 70.9476 . . 4 . . . . . . . . . bmse001326 2 14 14 1 1 1 1 BMET001326 C14 C 13 71.6769 . . 4 . . . . . . . . . bmse001326 2 15 15 1 1 1 1 BMET001326 C15 C 13 72.3791 . . 4 . . . . . . . . . bmse001326 2 16 16 1 1 1 1 BMET001326 C16 C 13 73.7465 . . 4 . . . . . . . . . bmse001326 2 17 17 1 1 1 1 BMET001326 C17 C 13 100.445 . . 1 . . . . . . . . . bmse001326 2 18 18 1 1 1 1 BMET001326 C18 C 13 101.0591 . . 1 . . . . . . . . . bmse001326 2 19 34 1 1 1 1 BMET001326 H34 H 1 1.0353 . . 1 . . . . . . . . . bmse001326 2 20 35 1 1 1 1 BMET001326 H35 H 1 1.0353 . . 1 . . . . . . . . . bmse001326 2 21 36 1 1 1 1 BMET001326 H36 H 1 1.0353 . . 1 . . . . . . . . . bmse001326 2 22 37 1 1 1 1 BMET001326 H37 H 1 4.3087 . . 1 . . . . . . . . . bmse001326 2 23 38 1 1 1 1 BMET001326 H38 H 1 3.1603 . . 4 . . . . . . . . . bmse001326 2 24 39 1 1 1 1 BMET001326 H39 H 1 3.3952 . . 4 . . . . . . . . . bmse001326 2 25 40 1 1 1 1 BMET001326 H40 H 1 3.4371 . . 4 . . . . . . . . . bmse001326 2 26 41 1 1 1 1 BMET001326 H41 H 1 3.4435 . . 4 . . . . . . . . . bmse001326 2 27 42 1 1 1 1 BMET001326 H42 H 1 4.0067 . . 1 . . . . . . . . . bmse001326 2 28 43 1 1 1 1 BMET001326 H43 H 1 3.4736 . . 4 . . . . . . . . . bmse001326 2 29 44 1 1 1 1 BMET001326 H44 H 1 3.5336 . . 4 . . . . . . . . . bmse001326 2 30 45 1 1 1 1 BMET001326 H45 H 1 3.5352 . . 4 . . . . . . . . . bmse001326 2 31 46 1 1 1 1 BMET001326 H46 H 1 3.5368 . . 4 . . . . . . . . . bmse001326 2 32 47 1 1 1 1 BMET001326 H47 H 1 3.5433 . . 4 . . . . . . . . . bmse001326 2 33 48 1 1 1 1 BMET001326 H48 H 1 3.5497 . . 4 . . . . . . . . . bmse001326 2 34 49 1 1 1 1 BMET001326 H49 H 1 3.5634 . . 4 . . . . . . . . . bmse001326 2 35 50 1 1 1 1 BMET001326 H50 H 1 3.6398 . . 4 . . . . . . . . . bmse001326 2 36 51 1 1 1 1 BMET001326 H51 H 1 3.6462 . . 4 . . . . . . . . . bmse001326 2 37 52 1 1 1 1 BMET001326 H52 H 1 3.6466 . . 4 . . . . . . . . . bmse001326 2 38 53 1 1 1 1 BMET001326 H53 H 1 3.1603 . . 4 . . . . . . . . . bmse001326 2 39 54 1 1 1 1 BMET001326 H54 H 1 5.0085 . . 1 . . . . . . . . . bmse001326 2 40 55 1 1 1 1 BMET001326 H55 H 1 4.2987 . . 1 . . . . . . . . . bmse001326 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 bmse001326 2 1 4 bmse001326 2 2 6 bmse001326 2 2 7 bmse001326 2 2 8 bmse001326 2 2 9 bmse001326 2 2 10 bmse001326 2 2 11 bmse001326 2 2 12 bmse001326 2 2 13 bmse001326 2 2 14 bmse001326 2 2 15 bmse001326 2 2 16 bmse001326 2 3 23 bmse001326 2 3 24 bmse001326 2 3 25 bmse001326 2 3 26 bmse001326 2 3 28 bmse001326 2 3 29 bmse001326 2 3 30 bmse001326 2 3 31 bmse001326 2 3 32 bmse001326 2 3 33 bmse001326 2 3 34 bmse001326 2 3 35 bmse001326 2 3 36 bmse001326 2 3 37 bmse001326 2 3 38 bmse001326 2 stop_ save_