################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50343 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list' _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 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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' . . . 50343 1 2 HMT-NOESY . . . 50343 1 3 NOESY[15N]CPMG . . . 50343 1 4 HSQC[15N]-2J . . . 50343 1 5 1H-JR[15N] . . . 50343 1 6 HSQC[15N]-Amino . . . 50343 1 7 NOESY[15N]-Imino . . . 50343 1 8 NOESY[15N]-Imino . . . 50343 1 9 TROSY[15N] . . . 50343 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 2 $software_2 . . 50343 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 G H1 H 1 12.7132 . . 1 . . . . . -2 G H1 . 50343 1 2 . 1 . 1 1 1 G C8 C 13 139.071 . . 1 . . . . . -2 G C8 . 50343 1 3 . 1 . 1 1 1 G N1 N 15 147.185 . . 1 . . . . . -2 G N1 . 50343 1 4 . 1 . 1 2 2 G H1 H 1 12.3955 . . 1 . . . . . -1 G H1 . 50343 1 5 . 1 . 1 2 2 G H8 H 1 7.491 . . 1 . . . . . -1 G H8 . 50343 1 6 . 1 . 1 2 2 G C8 C 13 136.783 . . 1 . . . . . -1 G C8 . 50343 1 7 . 1 . 1 2 2 G N1 N 15 146.957 . . 1 . . . . . -1 G N1 . 50343 1 8 . 1 . 1 3 3 A H2 H 1 7.15983 . . 1 . . . . . 29630 A H2 . 50343 1 9 . 1 . 1 3 3 A C2 C 13 152.865 . . 1 . . . . . 29630 A C2 . 50343 1 10 . 1 . 1 4 4 A H2 H 1 7.75286 . . 1 . . . . . 29631 A H2 . 50343 1 11 . 1 . 1 4 4 A C2 C 13 153.689 . . 1 . . . . . 29631 A C2 . 50343 1 12 . 1 . 1 5 5 C H41 H 1 8.341 . . 1 . . . . . 29632 C H41 . 50343 1 13 . 1 . 1 5 5 C H42 H 1 7.035 . . 1 . . . . . 29632 C H42 . 50343 1 14 . 1 . 1 6 6 U H3 H 1 13.2299 . . 1 . . . . . 29633 U H3 . 50343 1 15 . 1 . 1 6 6 U C6 C 13 141.774 . . 1 . . . . . 29633 U C6 . 50343 1 16 . 1 . 1 6 6 U N3 N 15 161.423 . . 1 . . . . . 29633 U N3 . 50343 1 17 . 1 . 1 7 7 A H2 H 1 6.9798 . . 1 . . . . . 29634 A H2 . 50343 1 18 . 1 . 1 7 7 A C2 C 13 153.115 . . 1 . . . . . 29634 A C2 . 50343 1 19 . 1 . 1 8 8 C H41 H 1 8.145 . . 1 . . . . . 29635 C H41 . 50343 1 20 . 1 . 1 8 8 C H42 H 1 6.932 . . 1 . . . . . 29635 C H42 . 50343 1 21 . 1 . 1 9 9 A H2 H 1 7.23967 . . 1 . . . . . 29636 A H2 . 50343 1 22 . 1 . 1 9 9 A C2 C 13 153.074 . . 1 . . . . . 29636 A C2 . 50343 1 23 . 1 . 1 23 23 U H3 H 1 13.4598 . . 1 . . . . . 29650 U H3 . 50343 1 24 . 1 . 1 23 23 U N3 N 15 162.205 . . 1 . . . . . 29650 U N3 . 50343 1 25 . 1 . 1 24 24 G H1 H 1 12.4848 . . 1 . . . . . 29651 G H1 . 50343 1 26 . 1 . 1 24 24 G H8 H 1 7.607 . . 1 . . . . . 29651 G H8 . 50343 1 27 . 1 . 1 24 24 G C8 C 13 136.223 . . 1 . . . . . 29651 G C8 . 50343 1 28 . 1 . 1 24 24 G N1 N 15 147.275 . . 1 . . . . . 29651 G N1 . 50343 1 29 . 1 . 1 25 25 U H3 H 1 13.3458 . . 1 . . . . . 29652 U H3 . 50343 1 30 . 1 . 1 25 25 U C6 C 13 141.301 . . 1 . . . . . 29652 U C6 . 50343 1 31 . 1 . 1 25 25 U N3 N 15 161.645 . . 1 . . . . . 29652 U N3 . 50343 1 32 . 1 . 1 26 26 A H2 H 1 6.72514 . . 1 . . . . . 29653 A H2 . 50343 1 33 . 1 . 1 26 26 A C2 C 13 152.427 . . 1 . . . . . 29653 A C2 . 50343 1 34 . 1 . 1 27 27 G H1 H 1 13.4257 . . 1 . . . . . 29654 G H1 . 50343 1 35 . 1 . 1 27 27 G H8 H 1 7.192 . . 1 . . . . . 29654 G H8 . 50343 1 36 . 1 . 1 27 27 G C8 C 13 135.876 . . 1 . . . . . 29654 G C8 . 50343 1 37 . 1 . 1 27 27 G N1 N 15 148.006 . . 1 . . . . . 29654 G N1 . 50343 1 38 . 1 . 1 28 28 U H3 H 1 14.3067 . . 1 . . . . . 29655 U H3 . 50343 1 39 . 1 . 1 28 28 U H6 H 1 7.734 . . 1 . . . . . 29655 U H6 . 50343 1 40 . 1 . 1 28 28 U C6 C 13 141.632 . . 1 . . . . . 29655 U C6 . 50343 1 41 . 1 . 1 28 28 U N3 N 15 162.446 . . 1 . . . . . 29655 U N3 . 50343 1 42 . 1 . 1 29 29 U H3 H 1 13.8644 . . 1 . . . . . 29656 U H3 . 50343 1 43 . 1 . 1 29 29 U H6 H 1 8.001 . . 1 . . . . . 29656 U H6 . 50343 1 44 . 1 . 1 29 29 U C6 C 13 142.424 . . 1 . . . . . 29656 U C6 . 50343 1 45 . 1 . 1 29 29 U N3 N 15 163.147 . . 1 . . . . . 29656 U N3 . 50343 1 46 . 1 . 1 30 30 C H41 H 1 8.348 . . 1 . . . . . 1 C H41 . 50343 1 47 . 1 . 1 30 30 C H42 H 1 7.001 . . 1 . . . . . 1 C H42 . 50343 1 48 . 1 . 1 31 31 C H41 H 1 8.401 . . 1 . . . . . 2 C H41 . 50343 1 49 . 1 . 1 31 31 C H42 H 1 7.077 . . 1 . . . . . 2 C H42 . 50343 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_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50343 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Chemical shift list' _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 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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' . . . 50343 2 2 HMT-NOESY . . . 50343 2 3 NOESY[15N]CPMG . . . 50343 2 4 HSQC[15N]-2J . . . 50343 2 5 1H-JR[15N] . . . 50343 2 6 HSQC[15N]-Amino . . . 50343 2 7 NOESY[15N]-Imino . . . 50343 2 8 NOESY[15N]-Imino . . . 50343 2 9 TROSY[15N] . . . 50343 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 2 $software_2 . . 50343 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 G H1 H 1 12.3934 . . 1 . . . . . -1 G H1 . 50343 2 2 . 1 . 1 1 1 G N1 N 15 147.003 . . 1 . . . . . -1 G N1 . 50343 2 3 . 1 . 1 2 2 G H1 H 1 12.74 . . 1 . . . . . -2 G H1 . 50343 2 4 . 1 . 1 2 2 G N1 N 15 147.198 . . 1 . . . . . -2 G N1 . 50343 2 5 . 1 . 1 3 3 A H2 H 1 7.1745 . . 1 . . . . . 29630 A H2 . 50343 2 6 . 1 . 1 3 3 A C2 C 13 152.932 . . 1 . . . . . 29630 A C2 . 50343 2 7 . 1 . 1 3 3 A N1 N 15 221.05 . . 1 . . . . . 29630 A N1 . 50343 2 8 . 1 . 1 4 4 A H2 H 1 7.76167 . . 1 . . . . . 29631 A H2 . 50343 2 9 . 1 . 1 4 4 A C2 C 13 153.733 . . 1 . . . . . 29631 A C2 . 50343 2 10 . 1 . 1 4 4 A N1 N 15 222.478 . . 1 . . . . . 29631 A N1 . 50343 2 11 . 1 . 1 5 5 C H41 H 1 8.313 . . 1 . . . . . 29632 C H41 . 50343 2 12 . 1 . 1 5 5 C H42 H 1 6.946 . . 1 . . . . . 29632 C H42 . 50343 2 13 . 1 . 1 5 5 C N3 N 15 197.493 . . 1 . . . . . 29632 C N3 . 50343 2 14 . 1 . 1 6 6 U H3 H 1 13.2026 . . 1 . . . . . 29633 U H3 . 50343 2 15 . 1 . 1 6 6 U N3 N 15 161.381 . . 1 . . . . . 29633 U N3 . 50343 2 16 . 1 . 1 7 7 A H2 H 1 6.9915 . . 1 . . . . . 29634 A H2 . 50343 2 17 . 1 . 1 7 7 A C2 C 13 153.189 . . 1 . . . . . 29634 A C2 . 50343 2 18 . 1 . 1 7 7 A N1 N 15 222.417 . . 1 . . . . . 29634 A N1 . 50343 2 19 . 1 . 1 8 8 C H41 H 1 8.125 . . 1 . . . . . 29635 C H41 . 50343 2 20 . 1 . 1 8 8 C H42 H 1 6.846 . . 1 . . . . . 29635 C H42 . 50343 2 21 . 1 . 1 8 8 C N3 N 15 196.695 . . 1 . . . . . 29635 C N3 . 50343 2 22 . 1 . 1 9 9 A H2 H 1 7.279 . . 1 . . . . . 29636 A H2 . 50343 2 23 . 1 . 1 9 9 A C2 C 13 153.192 . . 1 . . . . . 29636 A C2 . 50343 2 24 . 1 . 1 9 9 A N1 N 15 221.266 . . 1 . . . . . 29636 A N1 . 50343 2 25 . 1 . 1 23 23 U H3 H 1 13.431 . . 1 . . . . . 29650 U H3 . 50343 2 26 . 1 . 1 23 23 U N3 N 15 162.074 . . 1 . . . . . 29650 U N3 . 50343 2 27 . 1 . 1 24 24 G H1 H 1 12.51 . . 1 . . . . . 29651 G H1 . 50343 2 28 . 1 . 1 24 24 G N1 N 15 147.305 . . 1 . . . . . 29651 G N1 . 50343 2 29 . 1 . 1 25 25 U H3 H 1 13.3334 . . 1 . . . . . 29652 U H3 . 50343 2 30 . 1 . 1 25 25 U N3 N 15 161.608 . . 1 . . . . . 29652 U N3 . 50343 2 31 . 1 . 1 26 26 A H2 H 1 6.7475 . . 1 . . . . . 29653 A H2 . 50343 2 32 . 1 . 1 26 26 A C2 C 13 152.521 . . 1 . . . . . 29653 A C2 . 50343 2 33 . 1 . 1 26 26 A N1 N 15 221.153 . . 1 . . . . . 29653 A N1 . 50343 2 34 . 1 . 1 27 27 G H1 H 1 13.4217 . . 1 . . . . . 29654 G H1 . 50343 2 35 . 1 . 1 27 27 G N1 N 15 148.036 . . 1 . . . . . 29654 G N1 . 50343 2 36 . 1 . 1 28 28 U H3 H 1 14.269 . . 1 . . . . . 29655 U H3 . 50343 2 37 . 1 . 1 28 28 U N3 N 15 162.37 . . 1 . . . . . 29655 U N3 . 50343 2 38 . 1 . 1 29 29 U H3 H 1 13.8232 . . 1 . . . . . 29656 U H3 . 50343 2 39 . 1 . 1 29 29 U N3 N 15 163.056 . . 1 . . . . . 29656 U N3 . 50343 2 40 . 1 . 1 30 30 C H41 H 1 8.324 . . 1 . . . . . 1 C H41 . 50343 2 41 . 1 . 1 30 30 C H42 H 1 6.926 . . 1 . . . . . 1 C H42 . 50343 2 42 . 1 . 1 30 30 C N3 N 15 198.413 . . 1 . . . . . 1 C N3 . 50343 2 43 . 1 . 1 31 31 C H41 H 1 8.339 . . 1 . . . . . 2 C H41 . 50343 2 44 . 1 . 1 31 31 C H42 H 1 7.005 . . 1 . . . . . 2 C H42 . 50343 2 45 . 1 . 1 31 31 C N3 N 15 196.088 . . 1 . . . . . 2 C N3 . 50343 2 stop_ save_