################################### # 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 52574 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'imino 1H 15N' _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 '2D 1H-15N TROSY' . . . 52574 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 . . 52574 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 12.768 0.000 . 9 . 2 . . . 8 G H1 . 52574 1 2 . 1 . 1 1 1 G N1 N 15 147.679 0.000 . 9 . 2 . . . 8 G N1 . 52574 1 3 . 1 . 1 2 2 C N3 N 15 197.703 0.000 . 9 . 1 . . . 9 C N3 . 52574 1 4 . 1 . 1 3 3 A N1 N 15 220.461 0.000 . 9 . 1 . . . 10 A N1 . 52574 1 5 . 1 . 1 4 4 G H1 H 1 12.783 0.004 . 9 . 4 . . . 11 G H1 . 52574 1 6 . 1 . 1 4 4 G N1 N 15 147.651 0.000 . 9 . 2 . . . 11 G N1 . 52574 1 7 . 1 . 1 5 5 G H1 H 1 13.057 0.009 . 9 . 4 . . . 12 G H1 . 52574 1 8 . 1 . 1 5 5 G N1 N 15 148.829 0.000 . 9 . 2 . . . 12 G N1 . 52574 1 9 . 1 . 1 6 6 U H3 H 1 12.388 0.014 . 9 . 5 . . . 13 U H3 . 52574 1 10 . 1 . 1 6 6 U N3 N 15 161.123 0.025 . 9 . 2 . . . 13 U N3 . 52574 1 11 . 1 . 1 10 10 U H3 H 1 13.977 0.008 . 9 . 5 . . . 17 U H3 . 52574 1 12 . 1 . 1 10 10 U N3 N 15 163.116 0.000 . 9 . 2 . . . 17 U N3 . 52574 1 13 . 1 . 1 13 13 A N1 N 15 221.842 0.000 . 9 . 1 . . . 20 A N1 . 52574 1 14 . 1 . 1 14 14 G H1 H 1 12.382 0.000 . 9 . 1 . . . 21 G H1 . 52574 1 15 . 1 . 1 14 14 G N1 N 15 147.552 0.000 . 9 . 1 . . . 21 G N1 . 52574 1 16 . 1 . 1 20 20 G H1 H 1 12.856 0.006 . 9 . 3 . . . 27 G H1 . 52574 1 17 . 1 . 1 20 20 G N1 N 15 148.411 0.000 . 9 . 1 . . . 27 G N1 . 52574 1 18 . 1 . 1 22 22 G H1 H 1 13.385 0.009 . 9 . 3 . . . 29 G H1 . 52574 1 19 . 1 . 1 22 22 G N1 N 15 148.702 0.000 . 9 . 1 . . . 29 G N1 . 52574 1 20 . 1 . 1 23 23 U H3 H 1 13.593 0.000 . 9 . 3 . . . 30 U H3 . 52574 1 21 . 1 . 1 23 23 U N3 N 15 162.683 0.000 . 9 . 2 . . . 30 U N3 . 52574 1 22 . 1 . 1 24 24 C N3 N 15 196.121 0.000 . 9 . 1 . . . 31 C N3 . 52574 1 23 . 1 . 1 28 28 A N7 N 15 229.539 0.000 . 9 . 1 . . . 35 A N7 . 52574 1 24 . 1 . 1 32 32 G H1 H 1 12.315 0.003 . 9 . 4 . . . 39 G H1 . 52574 1 25 . 1 . 1 32 32 G N1 N 15 147.774 0.000 . 9 . 2 . . . 39 G N1 . 52574 1 26 . 1 . 1 33 33 G H1 H 1 11.865 0.006 . 9 . 5 . . . 40 G H1 . 52574 1 27 . 1 . 1 33 33 G N1 N 15 146.567 0.000 . 9 . 2 . . . 40 G N1 . 52574 1 28 . 1 . 1 34 34 A N1 N 15 220.518 0.000 . 9 . 1 . . . 41 A N1 . 52574 1 29 . 1 . 1 41 41 G H1 H 1 10.710 0.004 . 9 . 5 . . . 48 G H1 . 52574 1 30 . 1 . 1 41 41 G N1 N 15 143.854 0.033 . 9 . 3 . . . 48 G N1 . 52574 1 31 . 1 . 1 42 42 G H1 H 1 12.146 0.007 . 9 . 4 . . . 49 G H1 . 52574 1 32 . 1 . 1 42 42 G N1 N 15 147.475 0.027 . 9 . 2 . . . 49 G N1 . 52574 1 33 . 1 . 1 43 43 G H1 H 1 12.711 0.009 . 9 . 4 . . . 50 G H1 . 52574 1 34 . 1 . 1 43 43 G N1 N 15 147.714 0.016 . 9 . 2 . . . 50 G N1 . 52574 1 35 . 1 . 1 45 45 G H1 H 1 10.379 0.000 . 9 . 1 . . . 52 G H1 . 52574 1 36 . 1 . 1 45 45 G N1 N 15 146.433 0.000 . 9 . 1 . . . 52 G N1 . 52574 1 37 . 1 . 1 47 47 G H1 H 1 12.986 0.004 . 9 . 5 . . . 54 G H1 . 52574 1 38 . 1 . 1 47 47 G N1 N 15 147.938 0.000 . 9 . 2 . . . 54 G N1 . 52574 1 39 . 1 . 1 48 48 G H1 H 1 13.096 0.006 . 9 . 5 . . . 55 G H1 . 52574 1 40 . 1 . 1 48 48 G N1 N 15 148.501 0.062 . 9 . 2 . . . 55 G N1 . 52574 1 41 . 1 . 1 49 49 U H3 H 1 13.555 0.006 . 9 . 5 . . . 56 U H3 . 52574 1 42 . 1 . 1 49 49 U N3 N 15 162.164 0.000 . 9 . 2 . . . 56 U N3 . 52574 1 43 . 1 . 1 50 50 G H1 H 1 11.876 0.014 . 9 . 5 . . . 57 G H1 . 52574 1 44 . 1 . 1 50 50 G N1 N 15 146.680 0.000 . 9 . 2 . . . 57 G N1 . 52574 1 45 . 1 . 1 62 62 C N3 N 15 198.192 0.000 . 9 . 1 . . . 69 C N3 . 52574 1 46 . 1 . 1 63 63 A N1 N 15 220.771 0.000 . 9 . 1 . . . 70 A N1 . 52574 1 47 . 1 . 1 64 64 C N3 N 15 198.478 0.000 . 9 . 1 . . . 71 C N3 . 52574 1 48 . 1 . 1 65 65 C N3 N 15 199.422 0.000 . 9 . 1 . . . 72 C N3 . 52574 1 49 . 1 . 1 66 66 U H3 H 1 12.561 0.005 . 9 . 4 . . . 73 U H3 . 52574 1 50 . 1 . 1 66 66 U N3 N 15 161.984 0.021 . 9 . 2 . . . 73 U N3 . 52574 1 51 . 1 . 1 67 67 A N1 N 15 220.953 0.000 . 9 . 1 . . . 74 A N1 . 52574 1 52 . 1 . 1 68 68 G H1 H 1 12.781 0.005 . 9 . 5 . . . 75 G H1 . 52574 1 53 . 1 . 1 68 68 G N1 N 15 147.651 0.000 . 9 . 2 . . . 75 G N1 . 52574 1 54 . 1 . 1 69 69 G H1 H 1 13.197 0.005 . 9 . 5 . . . 76 G H1 . 52574 1 55 . 1 . 1 69 69 G N1 N 15 149.267 0.038 . 9 . 2 . . . 76 G N1 . 52574 1 56 . 1 . 1 70 70 C N3 N 15 198.231 0.000 . 9 . 1 . . . 77 C N3 . 52574 1 57 . 1 . 1 71 71 U H3 H 1 14.006 0.006 . 9 . 5 . . . 78 U H3 . 52574 1 58 . 1 . 1 71 71 U N3 N 15 163.293 0.052 . 9 . 2 . . . 78 U N3 . 52574 1 59 . 1 . 1 72 72 C N3 N 15 196.544 0.000 . 9 . 1 . . . 79 C N3 . 52574 1 60 . 1 . 1 77 77 G H1 H 1 12.042 0.005 . 9 . 5 . . . 84 G H1 . 52574 1 61 . 1 . 1 77 77 G N1 N 15 147.066 0.000 . 9 . 2 . . . 84 G N1 . 52574 1 62 . 1 . 1 78 78 A N1 N 15 223.515 0.000 . 9 . 1 . . . 85 A N1 . 52574 1 63 . 1 . 1 79 79 G H1 H 1 13.322 0.005 . 9 . 5 . . . 86 G H1 . 52574 1 64 . 1 . 1 79 79 G N1 N 15 149.025 0.014 . 9 . 2 . . . 86 G N1 . 52574 1 65 . 1 . 1 80 80 C N3 N 15 198.424 0.000 . 9 . 1 . . . 87 C N3 . 52574 1 66 . 1 . 1 81 81 C N3 N 15 196.999 0.000 . 9 . 1 . . . 88 C N3 . 52574 1 67 . 1 . 1 82 82 U H3 H 1 13.640 0.004 . 9 . 5 . . . 89 U H3 . 52574 1 68 . 1 . 1 82 82 U N3 N 15 162.465 0.000 . 9 . 2 . . . 89 U N3 . 52574 1 69 . 1 . 1 92 92 C N3 N 15 198.767 0.000 . 9 . 1 . . . 99 C N3 . 52574 1 70 . 1 . 1 93 93 U H3 H 1 11.332 0.005 . 9 . 4 . . . 100 U H3 . 52574 1 71 . 1 . 1 93 93 U N3 N 15 158.109 0.000 . 9 . 2 . . . 100 U N3 . 52574 1 72 . 1 . 1 94 94 U H3 H 1 13.973 0.000 . 9 . 2 . . . 101 U H3 . 52574 1 73 . 1 . 1 94 94 U N3 N 15 163.116 0.000 . 9 . 2 . . . 101 U N3 . 52574 1 74 . 1 . 1 98 98 U H3 H 1 14.010 0.005 . 9 . 5 . . . 105 U H3 . 52574 1 75 . 1 . 1 98 98 U N3 N 15 162.779 0.000 . 9 . 2 . . . 105 U N3 . 52574 1 76 . 1 . 1 99 99 G H1 H 1 12.324 0.000 . 9 . 2 . . . 106 G H1 . 52574 1 77 . 1 . 1 99 99 G N1 N 15 148.011 0.000 . 9 . 2 . . . 106 G N1 . 52574 1 78 . 1 . 1 100 100 G H1 H 1 12.325 0.008 . 9 . 5 . . . 107 G H1 . 52574 1 79 . 1 . 1 100 100 G N1 N 15 147.137 0.000 . 9 . 2 . . . 107 G N1 . 52574 1 80 . 1 . 1 101 101 A N1 N 15 223.353 0.000 . 9 . 1 . . . 108 A N1 . 52574 1 81 . 1 . 1 102 102 U H3 H 1 13.807 0.009 . 9 . 4 . . . 109 U H3 . 52574 1 82 . 1 . 1 102 102 U N3 N 15 162.108 0.037 . 9 . 2 . . . 109 U N3 . 52574 1 83 . 1 . 1 103 103 U H3 H 1 13.194 0.003 . 9 . 4 . . . 110 U H3 . 52574 1 84 . 1 . 1 103 103 U N3 N 15 161.082 0.094 . 9 . 2 . . . 110 U N3 . 52574 1 85 . 1 . 1 106 106 U H3 H 1 13.334 0.006 . 9 . 5 . . . 113 U H3 . 52574 1 86 . 1 . 1 106 106 U N3 N 15 162.327 0.000 . 9 . 2 . . . 113 U N3 . 52574 1 87 . 1 . 1 107 107 G H1 H 1 12.571 0.012 . 9 . 5 . . . 114 G H1 . 52574 1 88 . 1 . 1 107 107 G N1 N 15 147.952 0.049 . 9 . 2 . . . 114 G N1 . 52574 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 52574 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'imino 1H 15N' _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 '2D 1H-15N TROSY' . . . 52574 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 . . 52574 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 41 41 G H1 H 1 9.490 0.004 . 9 . 4 . . . 48 G H1 . 52574 2 2 . 1 . 1 41 41 G N1 N 15 144.834 0.052 . 9 . 2 . . . 48 G N1 . 52574 2 3 . 1 . 1 94 94 U H3 H 1 10.777 0.004 . 9 . 4 . . . 101 U H3 . 52574 2 4 . 1 . 1 94 94 U N3 N 15 157.346 0.011 . 9 . 2 . . . 101 U N3 . 52574 2 5 . 1 . 1 95 95 U H3 H 1 13.716 0.015 . 9 . 4 . . . 102 U H3 . 52574 2 6 . 1 . 1 95 95 U N3 N 15 161.963 0.000 . 9 . 2 . . . 102 U N3 . 52574 2 7 . 1 . 1 99 99 G H1 H 1 12.420 0.010 . 9 . 2 . . . 106 G H1 . 52574 2 8 . 1 . 1 99 99 G N1 N 15 148.077 0.203 . 9 . 2 . . . 106 G N1 . 52574 2 9 . 1 . 1 103 103 U H3 H 1 13.274 0.004 . 9 . 2 . . . 110 U H3 . 52574 2 10 . 1 . 1 103 103 U N3 N 15 161.252 0.002 . 9 . 2 . . . 110 U N3 . 52574 2 stop_ save_