################################### # 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 50350 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list' _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_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 HSQC[15N]-2J . . . 50350 1 2 HNN-COSY[15N] . . . 50350 1 3 TROSY[15N] . . . 50350 1 4 1H-JR[15N] . . . 50350 1 5 NOESY[15N]-Imino . . . 50350 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 . . 50350 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 6 6 U H3 H 1 13.804 . . 1 . . . . . 29624 U H3 . 50350 1 2 . 1 . 1 6 6 U N3 N 15 163.078 . . 1 . . . . . 29624 U N3 . 50350 1 3 . 1 . 1 7 7 C N3 N 15 197.707 . . 1 . . . . . 29625 C N3 . 50350 1 4 . 1 . 1 8 8 U H3 H 1 14.0966 . . 1 . . . . . 29626 U H3 . 50350 1 5 . 1 . 1 8 8 U N3 N 15 162.703 . . 1 . . . . . 29626 U N3 . 50350 1 6 . 1 . 1 14 14 C N3 N 15 197.387 . . 1 . . . . . 29632 C N3 . 50350 1 7 . 1 . 1 16 16 A H2 H 1 6.98282 . . 1 . . . . . 29634 A H2 . 50350 1 8 . 1 . 1 16 16 A N1 N 15 222.21 . . 1 . . . . . 29634 A N1 . 50350 1 9 . 1 . 1 16 16 A N3 N 15 211.428 . . 1 . . . . . 29634 A N3 . 50350 1 10 . 1 . 1 17 17 C N3 N 15 196.713 . . 1 . . . . . 29635 C N3 . 50350 1 11 . 1 . 1 18 18 A H2 H 1 7.24444 . . 1 . . . . . 29636 A H2 . 50350 1 12 . 1 . 1 18 18 A N1 N 15 221.143 . . 1 . . . . . 29636 A N1 . 50350 1 13 . 1 . 1 18 18 A N3 N 15 213.867 . . 1 . . . . . 29636 A N3 . 50350 1 14 . 1 . 1 32 32 U H3 H 1 13.4456 . . 1 . . . . . 29650 U H3 . 50350 1 15 . 1 . 1 32 32 U N3 N 15 162.244 . . 1 . . . . . 29650 U N3 . 50350 1 16 . 1 . 1 33 33 G H1 H 1 12.4832 . . 1 . . . . . 29651 G H1 . 50350 1 17 . 1 . 1 33 33 G N1 N 15 147.325 . . 1 . . . . . 29651 G N1 . 50350 1 18 . 1 . 1 34 34 U H3 H 1 13.3215 . . 1 . . . . . 29652 U H3 . 50350 1 19 . 1 . 1 34 34 U N3 N 15 161.634 . . 1 . . . . . 29652 U N3 . 50350 1 20 . 1 . 1 36 36 G H1 H 1 13.3874 . . 1 . . . . . 29654 G H1 . 50350 1 21 . 1 . 1 36 36 G N1 N 15 148.083 . . 1 . . . . . 29654 G N1 . 50350 1 22 . 1 . 1 44 44 U H3 H 1 13.2561 . . 1 . . . . . 29662 U H3 . 50350 1 23 . 1 . 1 44 44 U N3 N 15 161.548 . . 1 . . . . . 29662 U N3 . 50350 1 24 . 1 . 1 45 45 A H2 H 1 6.49864 . . 1 . . . . . 29663 A H2 . 50350 1 25 . 1 . 1 45 45 A N1 N 15 220.65 . . 1 . . . . . 29663 A N1 . 50350 1 26 . 1 . 1 45 45 A N3 N 15 211.989 . . 1 . . . . . 29663 A N3 . 50350 1 27 . 1 . 1 46 46 A N1 N 15 221.512 . . 1 . . . . . 29664 A N1 . 50350 1 28 . 1 . 1 47 47 U H3 H 1 11.164 . . 5 . . . . . 29665 U H3 . 50350 1 29 . 1 . 1 47 47 U N3 N 15 157.557 . . 5 . . . . . 29665 U N3 . 50350 1 30 . 1 . 1 49 49 U H3 H 1 14.4921 . . 1 . . . . . 29667 U H3 . 50350 1 31 . 1 . 1 49 49 U N3 N 15 163.23 . . 1 . . . . . 29667 U N3 . 50350 1 32 . 1 . 1 50 50 C N3 N 15 198.042 . . 1 . . . . . 29668 C N3 . 50350 1 33 . 1 . 1 51 51 A H2 H 1 7.27609 . . 1 . . . . . 29669 A H2 . 50350 1 34 . 1 . 1 51 51 A N1 N 15 221.38 . . 1 . . . . . 29669 A N1 . 50350 1 35 . 1 . 1 51 51 A N3 N 15 212.572 . . 1 . . . . . 29669 A N3 . 50350 1 36 . 1 . 1 52 52 C N3 N 15 196.868 . . 1 . . . . . 29670 C N3 . 50350 1 37 . 1 . 1 53 53 A H2 H 1 7.39659 . . 1 . . . . . 29671 A H2 . 50350 1 38 . 1 . 1 53 53 A N1 N 15 221.595 . . 1 . . . . . 29671 A N1 . 50350 1 39 . 1 . 1 54 54 C N3 N 15 195.989 . . 1 . . . . . 29672 C N3 . 50350 1 40 . 1 . 1 55 55 U H3 H 1 11.732 . . 1 . . . . . 29673 U H3 . 50350 1 41 . 1 . 1 55 55 U N3 N 15 159.78 . . 1 . . . . . 29673 U N3 . 50350 1 42 . 1 . 1 58 58 G H1 H 1 9.912 . . 1 . . . . . 29676 G H1 . 50350 1 43 . 1 . 1 58 58 G N1 N 15 143.32 . . 1 . . . . . 29676 G N1 . 50350 1 44 . 1 . 1 59 59 G H1 H 1 13.4154 . . 1 . . . . . 29677 G H1 . 50350 1 45 . 1 . 1 59 59 G N1 N 15 148.043 . . 1 . . . . . 29677 G N1 . 50350 1 46 . 1 . 1 60 60 U H3 H 1 13.7362 . . 1 . . . . . 29840 U H3 . 50350 1 47 . 1 . 1 60 60 U N3 N 15 162.266 . . 1 . . . . . 29840 U N3 . 50350 1 48 . 1 . 1 61 61 G H1 H 1 12.5576 . . 1 . . . . . 29841 G H1 . 50350 1 49 . 1 . 1 61 61 G N1 N 15 147.418 . . 1 . . . . . 29841 G N1 . 50350 1 50 . 1 . 1 62 62 U H3 H 1 13.6455 . . 1 . . . . . 29842 U H3 . 50350 1 51 . 1 . 1 62 62 U N3 N 15 162.016 . . 1 . . . . . 29842 U N3 . 50350 1 52 . 1 . 1 63 63 G H1 H 1 11.7273 . . 1 . . . . . 29843 G H1 . 50350 1 53 . 1 . 1 63 63 G N1 N 15 146.287 . . 1 . . . . . 29843 G N1 . 50350 1 54 . 1 . 1 64 64 A N1 N 15 222.047 . . 1 . . . . . 29844 A N1 . 50350 1 55 . 1 . 1 65 65 U H3 H 1 12.152 . . 1 . . . . . 29845 U H3 . 50350 1 56 . 1 . 1 65 65 U N3 N 15 160.04 . . 1 . . . . . 29845 U N3 . 50350 1 57 . 1 . 1 66 66 U H3 H 1 11.164 . . 5 . . . . . 29846 U H3 . 50350 1 58 . 1 . 1 66 66 U N3 N 15 157.557 . . 5 . . . . . 29846 U N3 . 50350 1 59 . 1 . 1 67 67 U H3 H 1 14.5201 . . 1 . . . . . 29847 U H3 . 50350 1 60 . 1 . 1 67 67 U N3 N 15 163.167 . . 1 . . . . . 29847 U N3 . 50350 1 61 . 1 . 1 68 68 U H3 H 1 12.6099 . . 1 . . . . . 29848 U H3 . 50350 1 62 . 1 . 1 68 68 U N3 N 15 162.003 . . 1 . . . . . 29848 U N3 . 50350 1 63 . 1 . 1 69 69 A H2 H 1 6.72464 . . 1 . . . . . 29849 A H2 . 50350 1 64 . 1 . 1 69 69 A N1 N 15 221.164 . . 1 . . . . . 29849 A N1 . 50350 1 65 . 1 . 1 69 69 A N3 N 15 212.382 . . 1 . . . . . 29849 A N3 . 50350 1 66 . 1 . 1 82 82 G H1 H 1 12.016 . . 1 . . . . . 29862 G H1 . 50350 1 67 . 1 . 1 82 82 G N1 N 15 146.542 . . 1 . . . . . 29862 G N1 . 50350 1 68 . 1 . 1 83 83 A H2 H 1 7.4007 . . 1 . . . . . 29863 A H2 . 50350 1 69 . 1 . 1 83 83 A N1 N 15 220.738 . . 1 . . . . . 29863 A N1 . 50350 1 70 . 1 . 1 84 84 G H1 H 1 12.3903 . . 1 . . . . . 29864 G H1 . 50350 1 71 . 1 . 1 84 84 G N1 N 15 146.812 . . 1 . . . . . 29864 G N1 . 50350 1 72 . 1 . 1 85 85 A H2 H 1 7.14676 . . 1 . . . . . 29865 A H2 . 50350 1 73 . 1 . 1 85 85 A N1 N 15 220.932 . . 1 . . . . . 29865 A N1 . 50350 1 74 . 1 . 1 85 85 A N3 N 15 212.296 . . 1 . . . . . 29865 A N3 . 50350 1 stop_ save_