################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17078 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 17078 1 2 '2D 1H-1H NOESY' . . . 17078 1 3 '3D 1H-15N NOESY' . . . 17078 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.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 12.492 0.02 . 1 . . 1 . 1 G H1 . 17078 1 2 . 1 1 1 1 G N1 N 15 148.180 0.3 . 1 . . 1 . 1 G N1 . 17078 1 3 . 1 1 3 3 G H1 H 1 11.890 0.02 . 1 . . 1 . 3 G H1 . 17078 1 4 . 1 1 3 3 G N1 N 15 146.715 0.3 . 1 . . 1 . 3 G N1 . 17078 1 5 . 1 1 6 6 G H1 H 1 12.892 0.02 . 1 . . 1 . 6 G H1 . 17078 1 6 . 1 1 6 6 G N1 N 15 149.214 0.3 . 1 . . 1 . 6 G N1 . 17078 1 7 . 1 1 7 7 G H1 H 1 12.631 0.02 . 1 . . 1 . 7 G H1 . 17078 1 8 . 1 1 7 7 G N1 N 15 147.469 0.3 . 1 . . 1 . 7 G N1 . 17078 1 9 . 1 1 8 8 U H3 H 1 14.492 0.02 . 1 . . 1 . 8 U H3 . 17078 1 10 . 1 1 8 8 U N3 N 15 163.964 0.3 . 1 . . 1 . 8 U N3 . 17078 1 11 . 1 1 9 9 G H1 H 1 12.467 0.02 . 1 . . 1 . 9 G H1 . 17078 1 12 . 1 1 9 9 G N1 N 15 148.293 0.3 . 1 . . 1 . 9 G N1 . 17078 1 13 . 1 1 10 10 G H1 H 1 13.471 0.02 . 1 . . 1 . 10 G H1 . 17078 1 14 . 1 1 10 10 G N1 N 15 148.862 0.3 . 1 . . 1 . 10 G N1 . 17078 1 15 . 1 1 12 12 G H1 H 1 12.277 0.02 . 1 . . 1 . 12 G H1 . 17078 1 16 . 1 1 12 12 G N1 N 15 148.542 0.3 . 1 . . 1 . 12 G N1 . 17078 1 17 . 1 1 18 18 OMG H1' H 1 9.257 0.02 . 1 . . 1 . 18 OMG H1 . 17078 1 18 . 1 1 18 18 OMG N1 N 15 145.320 0.3 . 1 . . 1 . 18 OMG N1 . 17078 1 19 . 1 1 25 25 G H1 H 1 13.118 0.02 . 1 . . 1 . 24 G H1 . 17078 1 20 . 1 1 25 25 G N1 N 15 149.348 0.3 . 1 . . 1 . 24 G N1 . 17078 1 21 . 1 1 27 27 G H1 H 1 11.050 0.02 . 1 . . 1 . 26 G H1 . 17078 1 22 . 1 1 27 27 G N1 N 15 146.594 0.3 . 1 . . 1 . 26 G N1 . 17078 1 23 . 1 1 29 29 U H3 H 1 13.312 0.02 . 1 . . 1 . 28 U H3 . 17078 1 24 . 1 1 29 29 U N3 N 15 162.202 0.3 . 1 . . 1 . 28 U N3 . 17078 1 25 . 1 1 31 31 G H1 H 1 10.629 0.02 . 1 . . 1 . 30 G H1 . 17078 1 26 . 1 1 31 31 G N1 N 15 145.181 0.3 . 1 . . 1 . 30 G N1 . 17078 1 27 . 1 1 40 40 G H1 H 1 12.702 0.02 . 1 . . 1 . 39 G H1 . 17078 1 28 . 1 1 40 40 G N1 N 15 148.096 0.3 . 1 . . 1 . 39 G N1 . 17078 1 29 . 1 1 41 41 PSU H1' H 1 10.493 0.02 . 1 . . 1 . 40 P H1 . 17078 1 30 . 1 1 41 41 PSU N1 N 15 135.345 0.3 . 1 . . 1 . 40 P N1 . 17078 1 31 . 1 1 41 41 PSU H3' H 1 12.171 0.02 . 1 . . 1 . 40 P H3 . 17078 1 32 . 1 1 41 41 PSU N3 N 15 159.868 0.3 . 1 . . 1 . 40 P N3 . 17078 1 33 . 1 1 42 42 U H3 H 1 13.459 0.02 . 1 . . 1 . 41 U H3 . 17078 1 34 . 1 1 42 42 U N3 N 15 162.553 0.3 . 1 . . 1 . 41 U N3 . 17078 1 35 . 1 1 44 44 G H1 H 1 13.231 0.02 . 1 . . 1 . 43 G H1 . 17078 1 36 . 1 1 44 44 G N1 N 15 147.377 0.3 . 1 . . 1 . 43 G N1 . 17078 1 37 . 1 1 45 45 U H3 H 1 11.749 0.02 . 1 . . 1 . 44 U H3 . 17078 1 38 . 1 1 45 45 U N3 N 15 159.283 0.3 . 1 . . 1 . 44 U N3 . 17078 1 39 . 1 1 46 46 G H1 H 1 13.364 0.02 . 1 . . 1 . e11 G H1 . 17078 1 40 . 1 1 46 46 G N1 N 15 149.441 0.3 . 1 . . 1 . e11 G N1 . 17078 1 41 . 1 1 55 55 G H1 H 1 12.721 0.02 . 1 . . 1 . e23 G H1 . 17078 1 42 . 1 1 55 55 G N1 N 15 148.971 0.3 . 1 . . 1 . e23 G N1 . 17078 1 43 . 1 1 58 58 G H1 H 1 11.905 0.02 . 1 . . 1 . 46 G H1 . 17078 1 44 . 1 1 58 58 G N1 N 15 146.128 0.3 . 1 . . 1 . 46 G N1 . 17078 1 45 . 1 1 59 59 U H3 H 1 13.167 0.02 . 1 . . 1 . 48 U H3 . 17078 1 46 . 1 1 59 59 U N3 N 15 161.940 0.3 . 1 . . 1 . 48 U N3 . 17078 1 47 . 1 1 60 60 G H1 H 1 12.557 0.02 . 1 . . 1 . 49 G H1 . 17078 1 48 . 1 1 60 60 G N1 N 15 149.130 0.3 . 1 . . 1 . 49 G N1 . 17078 1 49 . 1 1 61 61 G H1 H 1 12.409 0.02 . 1 . . 1 . 50 G H1 . 17078 1 50 . 1 1 61 61 G N1 N 15 147.858 0.3 . 1 . . 1 . 50 G N1 . 17078 1 51 . 1 1 62 62 G H1 H 1 12.393 0.02 . 1 . . 1 . 51 G H1 . 17078 1 52 . 1 1 62 62 G N1 N 15 148.307 0.3 . 1 . . 1 . 51 G N1 . 17078 1 53 . 1 1 63 63 G H1 H 1 12.410 0.02 . 1 . . 1 . 52 G H1 . 17078 1 54 . 1 1 63 63 G N1 N 15 148.577 0.3 . 1 . . 1 . 52 G N1 . 17078 1 55 . 1 1 64 64 G H1 H 1 12.753 0.02 . 1 . . 1 . 53 G H1 . 17078 1 56 . 1 1 64 64 G N1 N 15 148.679 0.3 . 1 . . 1 . 53 G N1 . 17078 1 57 . 1 1 65 65 5MU H3' H 1 13.689 0.02 . 1 . . 1 . 54 T H3 . 17078 1 58 . 1 1 65 65 5MU N3 N 15 160.328 0.3 . 1 . . 1 . 54 T N3 . 17078 1 59 . 1 1 66 66 PSU H3' H 1 11.345 0.02 . 1 . . 1 . 55 P H3 . 17078 1 60 . 1 1 66 66 PSU N3 N 15 160.324 0.3 . 1 . . 1 . 55 P N3 . 17078 1 61 . 1 1 80 80 U H3 H 1 13.776 0.02 . 1 . . 1 . 69 U H3 . 17078 1 62 . 1 1 80 80 U N3 N 15 163.112 0.3 . 1 . . 1 . 69 U N3 . 17078 1 63 . 1 1 82 82 G H1 H 1 12.600 0.02 . 1 . . 1 . 71 G H1 . 17078 1 64 . 1 1 82 82 G N1 N 15 148.092 0.3 . 1 . . 1 . 71 G N1 . 17078 1 stop_ save_