################################### # 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 52575 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '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' . . . 52575 1 2 '2D HNN COSY' . . . 52575 1 3 '2D 1H-1H NOESY' . . . 52575 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 1 $software_1 . . 52575 1 2 $software_2 . . 52575 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 12.781 0.000 . 9 . 1 . . . 8 G H1 . 52575 1 2 . 1 . 1 1 1 G N1 N 15 147.672 0.000 . 9 . 1 . . . 8 G N1 . 52575 1 3 . 1 . 1 4 4 G H1 H 1 12.781 0.000 . 9 . 1 . . . 11 G H1 . 52575 1 4 . 1 . 1 4 4 G N1 N 15 147.672 0.000 . 9 . 1 . . . 11 G N1 . 52575 1 5 . 1 . 1 5 5 G H1 H 1 13.064 0.000 . 9 . 1 . . . 12 G H1 . 52575 1 6 . 1 . 1 5 5 G N1 N 15 148.842 0.000 . 9 . 1 . . . 12 G N1 . 52575 1 7 . 1 . 1 6 6 U H3 H 1 12.376 0.000 . 9 . 2 . . . 13 U H3 . 52575 1 8 . 1 . 1 6 6 U N3 N 15 161.145 0.000 . 9 . 2 . . . 13 U N3 . 52575 1 9 . 1 . 1 10 10 U H3 H 1 13.979 0.005 . 9 . 2 . . . 17 U H3 . 52575 1 10 . 1 . 1 10 10 U N3 N 15 163.184 0.065 . 9 . 2 . . . 17 U N3 . 52575 1 11 . 1 . 1 13 13 A N1 N 15 221.723 0.000 . 9 . 1 . . . 20 A N1 . 52575 1 12 . 1 . 1 14 14 G H1 H 1 12.370 0.000 . 9 . 1 . . . 21 G H1 . 52575 1 13 . 1 . 1 14 14 G N1 N 15 147.522 0.000 . 9 . 1 . . . 21 G N1 . 52575 1 14 . 1 . 1 20 20 G H1 H 1 12.857 0.000 . 9 . 1 . . . 27 G H1 . 52575 1 15 . 1 . 1 20 20 G N1 N 15 148.410 0.000 . 9 . 1 . . . 27 G N1 . 52575 1 16 . 1 . 1 22 22 G H1 H 1 13.361 0.000 . 9 . 1 . . . 29 G H1 . 52575 1 17 . 1 . 1 22 22 G N1 N 15 148.775 0.000 . 9 . 1 . . . 29 G N1 . 52575 1 18 . 1 . 1 23 23 U H3 H 1 13.597 0.000 . 9 . 1 . . . 30 U H3 . 52575 1 19 . 1 . 1 23 23 U N3 N 15 162.717 0.000 . 9 . 1 . . . 30 U N3 . 52575 1 20 . 1 . 1 32 32 G H1 H 1 12.314 0.000 . 9 . 1 . . . 39 G H1 . 52575 1 21 . 1 . 1 32 32 G N1 N 15 147.783 0.000 . 9 . 1 . . . 39 G N1 . 52575 1 22 . 1 . 1 33 33 G H1 H 1 11.879 0.000 . 9 . 1 . . . 40 G H1 . 52575 1 23 . 1 . 1 33 33 G N1 N 15 146.670 0.000 . 9 . 1 . . . 40 G N1 . 52575 1 24 . 1 . 1 41 41 G H1 H 1 10.723 0.000 . 9 . 1 . . . 48 G H1 . 52575 1 25 . 1 . 1 41 41 G N1 N 15 143.933 0.000 . 9 . 1 . . . 48 G N1 . 52575 1 26 . 1 . 1 42 42 G H1 H 1 12.045 0.000 . 9 . 1 . . . 49 G H1 . 52575 1 27 . 1 . 1 42 42 G N1 N 15 147.388 0.000 . 9 . 1 . . . 49 G N1 . 52575 1 28 . 1 . 1 43 43 G H1 H 1 12.761 0.000 . 9 . 1 . . . 50 G H1 . 52575 1 29 . 1 . 1 43 43 G N1 N 15 147.833 0.000 . 9 . 1 . . . 50 G N1 . 52575 1 30 . 1 . 1 45 45 G H1 H 1 10.382 0.000 . 9 . 1 . . . 52 G H1 . 52575 1 31 . 1 . 1 45 45 G N1 N 15 146.431 0.000 . 9 . 1 . . . 52 G N1 . 52575 1 32 . 1 . 1 47 47 G H1 H 1 12.965 0.000 . 9 . 1 . . . 54 G H1 . 52575 1 33 . 1 . 1 47 47 G N1 N 15 148.029 0.000 . 9 . 1 . . . 54 G N1 . 52575 1 34 . 1 . 1 48 48 G H1 H 1 13.160 0.000 . 9 . 1 . . . 55 G H1 . 52575 1 35 . 1 . 1 48 48 G N1 N 15 148.650 0.000 . 9 . 1 . . . 55 G N1 . 52575 1 36 . 1 . 1 49 49 U H3 H 1 13.618 0.000 . 9 . 1 . . . 56 U H3 . 52575 1 37 . 1 . 1 49 49 U N3 N 15 162.327 0.000 . 9 . 1 . . . 56 U N3 . 52575 1 38 . 1 . 1 50 50 G H1 H 1 11.879 0.000 . 9 . 1 . . . 57 G H1 . 52575 1 39 . 1 . 1 50 50 G N1 N 15 146.670 0.000 . 9 . 1 . . . 57 G N1 . 52575 1 40 . 1 . 1 66 66 U H3 H 1 12.708 0.000 . 9 . 1 . . . 73 U H3 . 52575 1 41 . 1 . 1 66 66 U N3 N 15 162.155 0.000 . 9 . 1 . . . 73 U N3 . 52575 1 42 . 1 . 1 68 68 G H1 H 1 12.781 0.000 . 9 . 1 . . . 75 G H1 . 52575 1 43 . 1 . 1 68 68 G N1 N 15 147.672 0.000 . 9 . 1 . . . 75 G N1 . 52575 1 44 . 1 . 1 69 69 G H1 H 1 13.196 0.005 . 9 . 3 . . . 76 G H1 . 52575 1 45 . 1 . 1 69 69 G N1 N 15 149.329 0.025 . 9 . 2 . . . 76 G N1 . 52575 1 46 . 1 . 1 70 70 C N3 N 15 198.579 0.000 . 9 . 1 . . . 77 C N3 . 52575 1 47 . 1 . 1 71 71 U H3 H 1 14.003 0.017 . 9 . 3 . . . 78 U H3 . 52575 1 48 . 1 . 1 71 71 U N3 N 15 163.337 0.004 . 9 . 2 . . . 78 U N3 . 52575 1 49 . 1 . 1 72 72 C N3 N 15 196.569 0.000 . 9 . 1 . . . 79 C N3 . 52575 1 50 . 1 . 1 77 77 G H1 H 1 12.050 0.006 . 9 . 3 . . . 84 G H1 . 52575 1 51 . 1 . 1 77 77 G N1 N 15 147.076 0.010 . 9 . 2 . . . 84 G N1 . 52575 1 52 . 1 . 1 79 79 G H1 H 1 13.331 0.011 . 9 . 3 . . . 86 G H1 . 52575 1 53 . 1 . 1 79 79 G N1 N 15 149.046 0.019 . 9 . 2 . . . 86 G N1 . 52575 1 54 . 1 . 1 80 80 C N3 N 15 198.335 0.000 . 9 . 1 . . . 87 C N3 . 52575 1 55 . 1 . 1 82 82 U H3 H 1 13.632 0.003 . 9 . 2 . . . 89 U H3 . 52575 1 56 . 1 . 1 82 82 U N3 N 15 162.379 0.009 . 9 . 2 . . . 89 U N3 . 52575 1 57 . 1 . 1 92 92 C N3 N 15 198.541 0.000 . 9 . 1 . . . 99 C N3 . 52575 1 58 . 1 . 1 93 93 U H3 H 1 11.380 0.000 . 9 . 1 . . . 100 U H3 . 52575 1 59 . 1 . 1 93 93 U N3 N 15 158.231 0.000 . 9 . 1 . . . 100 U N3 . 52575 1 60 . 1 . 1 94 94 U H3 H 1 13.974 0.000 . 9 . 1 . . . 101 U H3 . 52575 1 61 . 1 . 1 94 94 U N3 N 15 163.119 0.000 . 9 . 1 . . . 101 U N3 . 52575 1 62 . 1 . 1 98 98 U H3 H 1 14.018 0.001 . 9 . 2 . . . 105 U H3 . 52575 1 63 . 1 . 1 98 98 U N3 N 15 162.816 0.000 . 9 . 1 . . . 105 U N3 . 52575 1 64 . 1 . 1 99 99 G H1 H 1 12.322 0.000 . 9 . 1 . . . 106 G H1 . 52575 1 65 . 1 . 1 99 99 G N1 N 15 147.960 0.000 . 9 . 1 . . . 106 G N1 . 52575 1 66 . 1 . 1 100 100 G H1 H 1 12.326 0.009 . 9 . 2 . . . 107 G H1 . 52575 1 67 . 1 . 1 100 100 G N1 N 15 147.123 0.000 . 9 . 1 . . . 107 G N1 . 52575 1 68 . 1 . 1 101 101 A N1 N 15 223.474 0.000 . 9 . 1 . . . 108 A N1 . 52575 1 69 . 1 . 1 102 102 U H3 H 1 13.800 0.000 . 9 . 1 . . . 109 U H3 . 52575 1 70 . 1 . 1 102 102 U N3 N 15 162.118 0.000 . 9 . 1 . . . 109 U N3 . 52575 1 71 . 1 . 1 103 103 U H3 H 1 13.190 0.000 . 9 . 1 . . . 110 U H3 . 52575 1 72 . 1 . 1 103 103 U N3 N 15 161.167 0.000 . 9 . 1 . . . 110 U N3 . 52575 1 73 . 1 . 1 106 106 U H3 H 1 13.335 0.002 . 9 . 2 . . . 113 U H3 . 52575 1 74 . 1 . 1 106 106 U N3 N 15 162.334 0.006 . 9 . 2 . . . 113 U N3 . 52575 1 75 . 1 . 1 107 107 G H1 H 1 12.573 0.006 . 9 . 2 . . . 114 G H1 . 52575 1 76 . 1 . 1 107 107 G N1 N 15 147.970 0.027 . 9 . 2 . . . 114 G N1 . 52575 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 52575 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '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' . . . 52575 2 2 '2D HNN COSY' . . . 52575 2 3 '2D 1H-1H NOESY' . . . 52575 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 1 $software_1 . . 52575 2 2 $software_2 . . 52575 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 9.459 0.000 . 9 . 1 . . . 48 G H1 . 52575 2 2 . 1 . 1 41 41 G N1 N 15 145.475 0.000 . 9 . 1 . . . 48 G N1 . 52575 2 3 . 1 . 1 94 94 U H3 H 1 10.827 0.000 . 9 . 1 . . . 101 U H3 . 52575 2 4 . 1 . 1 94 94 U N3 N 15 157.340 0.000 . 9 . 1 . . . 101 U N3 . 52575 2 5 . 1 . 1 95 95 U H3 H 1 13.699 0.000 . 9 . 1 . . . 102 U H3 . 52575 2 6 . 1 . 1 95 95 U N3 N 15 161.975 0.000 . 9 . 1 . . . 102 U N3 . 52575 2 7 . 1 . 1 99 99 G H1 H 1 12.444 0.000 . 9 . 1 . . . 106 G H1 . 52575 2 8 . 1 . 1 99 99 G N1 N 15 148.344 0.000 . 9 . 1 . . . 106 G N1 . 52575 2 9 . 1 . 1 103 103 U H3 H 1 13.263 0.000 . 9 . 1 . . . 110 U H3 . 52575 2 10 . 1 . 1 103 103 U N3 N 15 161.241 0.000 . 9 . 1 . . . 110 U N3 . 52575 2 stop_ save_