################################### # 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 25811 _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 HSQC' . . . 25811 1 3 '2D 1H-13C HSQC' . . . 25811 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 3 $NMRDraw . . 25811 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 2 2 G H1 H 1 13.232 0.01 . . . . . X 1 G H1 . 25811 1 2 . 1 1 2 2 G N1 N 15 149.066 0.1 . . . . . X 1 G N1 . 25811 1 3 . 1 1 5 5 U H3 H 1 13.659 0.01 . . . . . X 4 U H3 . 25811 1 4 . 1 1 5 5 U N3 N 15 162.517 0.1 . . . . . X 4 U N3 . 25811 1 5 . 1 1 6 6 U H3 H 1 12.788 0.01 . . . . . X 5 U H3 . 25811 1 6 . 1 1 6 6 U N3 N 15 162.447 0.1 . . . . . X 5 U N3 . 25811 1 7 . 1 1 8 8 U H3 H 1 13.129 0.01 . . . . . X 7 U H3 . 25811 1 8 . 1 1 8 8 U N3 N 15 162.254 0.1 . . . . . X 7 U N3 . 25811 1 9 . 1 1 9 9 G H1 H 1 12.160 0.01 . . . . . X 8 G H1 . 25811 1 10 . 1 1 9 9 G N1 N 15 147.927 0.1 . . . . . X 8 G N1 . 25811 1 11 . 1 1 11 11 A H2 H 1 7.094 0.01 . . . . . X 10 A H2 . 25811 1 12 . 1 1 11 11 A C2 C 13 153.309 0.1 . . . . . X 10 A C2 . 25811 1 13 . 1 1 13 13 G H1 H 1 11.960 0.01 . . . . . X 12 G H1 . 25811 1 14 . 1 1 13 13 G N1 N 15 147.554 0.1 . . . . . X 12 G N1 . 25811 1 15 . 1 1 14 14 G H1 H 1 12.205 0.01 . . . . . X 13 G H1 . 25811 1 16 . 1 1 14 14 G N1 N 15 147.981 0.1 . . . . . X 13 G N1 . 25811 1 17 . 1 1 15 15 G H1 H 1 12.075 0.01 . . . . . X 14 G H1 . 25811 1 18 . 1 1 15 15 G N1 N 15 147.842 0.1 . . . . . X 14 G N1 . 25811 1 19 . 1 1 16 16 A H2 H 1 7.152 0.01 . . . . . X 15 A H2 . 25811 1 20 . 1 1 16 16 A C2 C 13 153.328 0.1 . . . . . X 15 A C2 . 25811 1 21 . 1 1 22 22 G H1 H 1 10.748 0.01 . . . . . X 21 G H1 . 25811 1 22 . 1 1 22 22 G N1 N 15 144.875 0.1 . . . . . X 21 G N1 . 25811 1 23 . 1 1 24 24 A H2 H 1 6.880 0.01 . . . . . X 23 A H2 . 25811 1 24 . 1 1 24 24 A C2 C 13 153.733 0.1 . . . . . X 23 A C2 . 25811 1 25 . 1 1 34 34 G H1 H 1 12.275 0.01 . . . . . X 33 G H1 . 25811 1 26 . 1 1 34 34 G N1 N 15 147.912 0.1 . . . . . X 33 G N1 . 25811 1 27 . 1 1 35 35 G H1 H 1 12.013 0.01 . . . . . X 34 G H1 . 25811 1 28 . 1 1 35 35 G N1 N 15 147.616 0.1 . . . . . X 34 G N1 . 25811 1 29 . 1 1 40 40 G H1 H 1 10.169 0.01 . . . . . X 39 G H1 . 25811 1 30 . 1 1 40 40 G N1 N 15 144.640 0.1 . . . . . X 39 G N1 . 25811 1 31 . 1 1 41 41 U H3 H 1 14.431 0.01 . . . . . X 40 U H3 . 25811 1 32 . 1 1 41 41 U N3 N 15 164.210 0.1 . . . . . X 40 U N3 . 25811 1 33 . 1 1 50 50 G H1 H 1 12.736 0.01 . . . . . X 49 G H1 . 25811 1 34 . 1 1 50 50 G N1 N 15 148.456 0.1 . . . . . X 49 G N1 . 25811 1 35 . 1 1 51 51 U H3 H 1 11.562 0.01 . . . . . X 50 U H3 . 25811 1 36 . 1 1 51 51 U N3 N 15 159.310 0.1 . . . . . X 50 U N3 . 25811 1 37 . 1 1 52 52 G H1 H 1 12.704 0.01 . . . . . X 51 G H1 . 25811 1 38 . 1 1 52 52 G N1 N 15 148.307 0.1 . . . . . X 51 G N1 . 25811 1 39 . 1 1 61 61 G H1 H 1 13.085 0.01 . . . . . X 60 G H1 . 25811 1 40 . 1 1 61 61 G N1 N 15 149.205 0.1 . . . . . X 60 G N1 . 25811 1 41 . 1 1 62 62 G H1 H 1 11.240 0.01 . . . . . X 61 G H1 . 25811 1 42 . 1 1 62 62 G N1 N 15 145.108 0.1 . . . . . X 61 G N1 . 25811 1 43 . 1 1 63 63 U H3 H 1 13.723 0.01 . . . . . X 62 U H3 . 25811 1 44 . 1 1 63 63 U N3 N 15 161.875 0.1 . . . . . X 62 U N3 . 25811 1 45 . 1 1 64 64 G H1 H 1 10.198 0.01 . . . . . X 63 G H1 . 25811 1 46 . 1 1 64 64 G N1 N 15 146.641 0.1 . . . . . X 63 G N1 . 25811 1 47 . 1 1 68 68 A H2 H 1 7.973 0.01 . . . . . X 67 A H2 . 25811 1 48 . 1 1 68 68 A C2 C 13 153.399 0.1 . . . . . X 67 A C2 . 25811 1 49 . 1 1 69 69 U H3 H 1 11.761 0.01 . . . . . X 68 U H3 . 25811 1 50 . 1 1 69 69 U N3 N 15 159.005 0.1 . . . . . X 68 U N3 . 25811 1 51 . 1 1 77 77 U H3 H 1 13.080 0.01 . . . . . X 76 U H3 . 25811 1 52 . 1 1 77 77 U N3 N 15 162.170 0.1 . . . . . X 76 U N3 . 25811 1 53 . 1 1 86 86 U H3 H 1 12.983 0.01 . . . . . X 85 U H3 . 25811 1 54 . 1 1 86 86 U N3 N 15 162.083 0.1 . . . . . X 85 U N3 . 25811 1 55 . 1 1 88 88 A H2 H 1 7.287 0.01 . . . . . X 87 A H2 . 25811 1 56 . 1 1 88 88 A C2 C 13 153.545 0.1 . . . . . X 87 A C2 . 25811 1 57 . 1 1 89 89 G H1 H 1 12.662 0.01 . . . . . X 88 G H1 . 25811 1 58 . 1 1 89 89 G N1 N 15 147.925 0.1 . . . . . X 88 G N1 . 25811 1 59 . 1 1 90 90 G H1 H 1 13.099 0.01 . . . . . X 89 G H1 . 25811 1 60 . 1 1 90 90 G N1 N 15 148.524 0.1 . . . . . X 89 G N1 . 25811 1 stop_ save_