################################### # 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 bmse001330 _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 . bmse001330 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001330 1 3 '1D 13C' 1 $sample_1 . bmse001330 1 4 '1D DEPT90' 1 $sample_1 . bmse001330 1 5 '1D DEPT135' 1 $sample_1 . bmse001330 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001330 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001330 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001330 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001330 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001330 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 . . bmse001330 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 BMET001330 C1 C 13 17.9869 . . 1 . . . . . . . . . bmse001330 1 2 2 1 1 1 1 BMET001330 C2 C 13 62.4955 . . 4 . . . . . . . . . bmse001330 1 3 3 1 1 1 1 BMET001330 C3 C 13 64.2394 . . 4 . . . . . . . . . bmse001330 1 4 4 1 1 1 1 BMET001330 C4 C 13 69.245 . . 1 . . . . . . . . . bmse001330 1 5 5 1 1 1 1 BMET001330 C5 C 13 75.1341 . . 4 . . . . . . . . . bmse001330 1 6 6 1 1 1 1 BMET001330 C6 C 13 75.412 . . 4 . . . . . . . . . bmse001330 1 7 7 1 1 1 1 BMET001330 C7 C 13 77.6938 . . 4 . . . . . . . . . bmse001330 1 8 8 1 1 1 1 BMET001330 C8 C 13 78.2554 . . 4 . . . . . . . . . bmse001330 1 9 9 1 1 1 1 BMET001330 C9 C 13 79.7321 . . 4 . . . . . . . . . bmse001330 1 10 10 1 1 1 1 BMET001330 C10 C 13 70.7895 . . 4 . . . . . . . . . bmse001330 1 11 11 1 1 1 1 BMET001330 C11 C 13 71.0565 . . 4 . . . . . . . . . bmse001330 1 12 12 1 1 1 1 BMET001330 C12 C 13 71.9534 . . 4 . . . . . . . . . bmse001330 1 13 13 1 1 1 1 BMET001330 C13 C 13 73.8873 . . 4 . . . . . . . . . bmse001330 1 14 14 1 1 1 1 BMET001330 C14 C 13 74.6969 . . 4 . . . . . . . . . bmse001330 1 15 15 1 1 1 1 BMET001330 C15 C 13 74.7101 . . 4 . . . . . . . . . bmse001330 1 16 16 1 1 1 1 BMET001330 C16 C 13 98.5599 . . 1 . . . . . . . . . bmse001330 1 17 17 1 1 1 1 BMET001330 C17 C 13 101.1123 . . 1 . . . . . . . . . bmse001330 1 18 18 1 1 1 1 BMET001330 C18 C 13 104.5268 . . 1 . . . . . . . . . bmse001330 1 19 34 1 1 1 1 BMET001330 H34 H 1 1.1903 . . 1 . . . . . . . . . bmse001330 1 20 35 1 1 1 1 BMET001330 H35 H 1 1.1903 . . 1 . . . . . . . . . bmse001330 1 21 36 1 1 1 1 BMET001330 H36 H 1 1.1903 . . 1 . . . . . . . . . bmse001330 1 22 37 1 1 1 1 BMET001330 H37 H 1 3.7374 . . 4 . . . . . . . . . bmse001330 1 23 38 1 1 1 1 BMET001330 H38 H 1 3.9677 . . 4 . . . . . . . . . bmse001330 1 24 39 1 1 1 1 BMET001330 H39 H 1 3.7374 . . 4 . . . . . . . . . bmse001330 1 25 40 1 1 1 1 BMET001330 H40 H 1 3.7374 . . 4 . . . . . . . . . bmse001330 1 26 41 1 1 1 1 BMET001330 H41 H 1 4.8406 . . 1 . . . . . . . . . bmse001330 1 27 42 1 1 1 1 BMET001330 H42 H 1 3.4696 . . 4 . . . . . . . . . bmse001330 1 28 43 1 1 1 1 BMET001330 H43 H 1 3.4841 . . 4 . . . . . . . . . bmse001330 1 29 44 1 1 1 1 BMET001330 H44 H 1 3.5914 . . 4 . . . . . . . . . bmse001330 1 30 45 1 1 1 1 BMET001330 H45 H 1 3.6549 . . 4 . . . . . . . . . bmse001330 1 31 46 1 1 1 1 BMET001330 H46 H 1 3.7608 . . 4 . . . . . . . . . bmse001330 1 32 47 1 1 1 1 BMET001330 H47 H 1 3.7754 . . 4 . . . . . . . . . bmse001330 1 33 48 1 1 1 1 BMET001330 H48 H 1 3.7939 . . 4 . . . . . . . . . bmse001330 1 34 49 1 1 1 1 BMET001330 H49 H 1 3.7979 . . 4 . . . . . . . . . bmse001330 1 35 50 1 1 1 1 BMET001330 H50 H 1 3.8667 . . 4 . . . . . . . . . bmse001330 1 36 51 1 1 1 1 BMET001330 H51 H 1 3.9025 . . 4 . . . . . . . . . bmse001330 1 37 52 1 1 1 1 BMET001330 H52 H 1 3.9607 . . 4 . . . . . . . . . bmse001330 1 38 53 1 1 1 1 BMET001330 H53 H 1 4.6621 . . 1 . . . . . . . . . bmse001330 1 39 54 1 1 1 1 BMET001330 H54 H 1 5.4429 . . 1 . . . . . . . . . bmse001330 1 40 55 1 1 1 1 BMET001330 H55 H 1 4.441 . . 1 . . . . . . . . . bmse001330 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 bmse001330 1 1 3 bmse001330 1 2 5 bmse001330 1 2 6 bmse001330 1 2 7 bmse001330 1 2 8 bmse001330 1 2 9 bmse001330 1 2 10 bmse001330 1 2 11 bmse001330 1 2 12 bmse001330 1 2 13 bmse001330 1 2 14 bmse001330 1 2 15 bmse001330 1 3 22 bmse001330 1 3 23 bmse001330 1 3 24 bmse001330 1 3 25 bmse001330 1 4 27 bmse001330 1 4 28 bmse001330 1 4 29 bmse001330 1 4 30 bmse001330 1 4 31 bmse001330 1 4 32 bmse001330 1 4 33 bmse001330 1 4 34 bmse001330 1 4 35 bmse001330 1 4 36 bmse001330 1 4 37 bmse001330 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 bmse001330 _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 . bmse001330 2 12 '2D 1H-1H TOCSY' 2 $sample_2 . bmse001330 2 13 '1D 13C' 2 $sample_2 . bmse001330 2 14 '1D DEPT90' 2 $sample_2 . bmse001330 2 15 '1D DEPT135' 2 $sample_2 . bmse001330 2 16 '2D 1H-13C HSQC' 2 $sample_2 . bmse001330 2 17 '2D 1H-13C HSQC SW small' 2 $sample_2 . bmse001330 2 18 '2D 1H-13C HMBC' 2 $sample_2 . bmse001330 2 19 '2D 1H-1H COSY' 2 $sample_2 . bmse001330 2 20 '2D 1H-13C HSQC-TOCSY-ADIA' 2 $sample_2 . bmse001330 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 . . bmse001330 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 BMET001330 C1 C 13 16.6002 . . 1 . . . . . . . . . bmse001330 2 2 2 1 1 1 1 BMET001330 C2 C 13 59.4485 . . 4 . . . . . . . . . bmse001330 2 3 3 1 1 1 1 BMET001330 C3 C 13 59.8206 . . 4 . . . . . . . . . bmse001330 2 4 4 1 1 1 1 BMET001330 C4 C 13 65.495 . . 1 . . . . . . . . . bmse001330 2 5 5 1 1 1 1 BMET001330 C5 C 13 73.4485 . . 4 . . . . . . . . . bmse001330 2 6 6 1 1 1 1 BMET001330 C6 C 13 74.7177 . . 4 . . . . . . . . . bmse001330 2 7 7 1 1 1 1 BMET001330 C7 C 13 75.6161 . . 4 . . . . . . . . . bmse001330 2 8 8 1 1 1 1 BMET001330 C8 C 13 76.0983 . . 4 . . . . . . . . . bmse001330 2 9 9 1 1 1 1 BMET001330 C9 C 13 79.0283 . . 4 . . . . . . . . . bmse001330 2 10 10 1 1 1 1 BMET001330 C10 C 13 67.4223 . . 4 . . . . . . . . . bmse001330 2 11 11 1 1 1 1 BMET001330 C11 C 13 68.8215 . . 4 . . . . . . . . . bmse001330 2 12 12 1 1 1 1 BMET001330 C12 C 13 69.547 . . 4 . . . . . . . . . bmse001330 2 13 13 1 1 1 1 BMET001330 C13 C 13 70.9507 . . 4 . . . . . . . . . bmse001330 2 14 14 1 1 1 1 BMET001330 C14 C 13 71.8541 . . 4 . . . . . . . . . bmse001330 2 15 15 1 1 1 1 BMET001330 C15 C 13 73.3804 . . 4 . . . . . . . . . bmse001330 2 16 16 1 1 1 1 BMET001330 C16 C 13 96.4859 . . 1 . . . . . . . . . bmse001330 2 17 17 1 1 1 1 BMET001330 C17 C 13 99.3631 . . 1 . . . . . . . . . bmse001330 2 18 18 1 1 1 1 BMET001330 C18 C 13 102.3062 . . 1 . . . . . . . . . bmse001330 2 19 34 1 1 1 1 BMET001330 H34 H 1 0.986 . . 1 . . . . . . . . . bmse001330 2 20 35 1 1 1 1 BMET001330 H35 H 1 0.986 . . 1 . . . . . . . . . bmse001330 2 21 36 1 1 1 1 BMET001330 H36 H 1 0.986 . . 1 . . . . . . . . . bmse001330 2 22 37 1 1 1 1 BMET001330 H37 H 1 3.4057 . . 4 . . . . . . . . . bmse001330 2 23 38 1 1 1 1 BMET001330 H38 H 1 3.5241 . . 4 . . . . . . . . . bmse001330 2 24 39 1 1 1 1 BMET001330 H39 H 1 3.6485 . . 4 . . . . . . . . . bmse001330 2 25 40 1 1 1 1 BMET001330 H40 H 1 3.7492 . . 4 . . . . . . . . . bmse001330 2 26 41 1 1 1 1 BMET001330 H41 H 1 4.608 . . 1 . . . . . . . . . bmse001330 2 27 42 1 1 1 1 BMET001330 H42 H 1 3.148 . . 4 . . . . . . . . . bmse001330 2 28 43 1 1 1 1 BMET001330 H43 H 1 3.2042 . . 4 . . . . . . . . . bmse001330 2 29 44 1 1 1 1 BMET001330 H44 H 1 3.2123 . . 4 . . . . . . . . . bmse001330 2 30 45 1 1 1 1 BMET001330 H45 H 1 3.2149 . . 4 . . . . . . . . . bmse001330 2 31 46 1 1 1 1 BMET001330 H46 H 1 3.247 . . 4 . . . . . . . . . bmse001330 2 32 47 1 1 1 1 BMET001330 H47 H 1 3.421 . . 4 . . . . . . . . . bmse001330 2 33 48 1 1 1 1 BMET001330 H48 H 1 3.4424 . . 4 . . . . . . . . . bmse001330 2 34 49 1 1 1 1 BMET001330 H49 H 1 3.4651 . . 4 . . . . . . . . . bmse001330 2 35 50 1 1 1 1 BMET001330 H50 H 1 3.5588 . . 4 . . . . . . . . . bmse001330 2 36 51 1 1 1 1 BMET001330 H51 H 1 3.6297 . . 4 . . . . . . . . . bmse001330 2 37 52 1 1 1 1 BMET001330 H52 H 1 3.6324 . . 4 . . . . . . . . . bmse001330 2 38 53 1 1 1 1 BMET001330 H53 H 1 4.3364 . . 1 . . . . . . . . . bmse001330 2 39 54 1 1 1 1 BMET001330 H54 H 1 5.1238 . . 1 . . . . . . . . . bmse001330 2 40 55 1 1 1 1 BMET001330 H55 H 1 4.2632 . . 1 . . . . . . . . . bmse001330 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 2 bmse001330 2 1 3 bmse001330 2 2 5 bmse001330 2 2 6 bmse001330 2 2 7 bmse001330 2 2 8 bmse001330 2 2 9 bmse001330 2 2 10 bmse001330 2 2 11 bmse001330 2 2 12 bmse001330 2 2 13 bmse001330 2 2 14 bmse001330 2 2 15 bmse001330 2 3 22 bmse001330 2 3 23 bmse001330 2 3 24 bmse001330 2 3 25 bmse001330 2 4 27 bmse001330 2 4 28 bmse001330 2 4 29 bmse001330 2 4 30 bmse001330 2 4 31 bmse001330 2 4 32 bmse001330 2 4 33 bmse001330 2 4 34 bmse001330 2 4 35 bmse001330 2 4 36 bmse001330 2 4 37 bmse001330 2 stop_ save_