################################### # 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 30414 _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 $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 NOESY' . . . 30414 1 2 '2D TOCSY' . . . 30414 1 3 '2D COSY' . . . 30414 1 4 '1D 1H' . . . 30414 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.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 2 2 ARG HA H 1 4.365 0.005 . 1 . . 79 . C 140 ARG HA . 30414 1 2 . 1 1 2 2 ARG HB2 H 1 1.830 0.007 . 2 . . 78 . C 140 ARG HB2 . 30414 1 3 . 1 1 2 2 ARG HB3 H 1 1.747 0.0 . 2 . . 80 . C 140 ARG HB3 . 30414 1 4 . 1 1 2 2 ARG HG2 H 1 1.637 0.004 . 1 . . 82 . C 140 ARG HG2 . 30414 1 5 . 1 1 2 2 ARG HG3 H 1 1.637 0.004 . 1 . . 81 . C 140 ARG HG3 . 30414 1 6 . 1 1 2 2 ARG HD2 H 1 3.197 0.001 . 1 . . 83 . C 140 ARG HD2 . 30414 1 7 . 1 1 2 2 ARG HD3 H 1 3.197 0.001 . 1 . . 84 . C 140 ARG HD3 . 30414 1 8 . 1 1 3 3 LYS H H 1 8.523 0.002 . 1 . . 48 . C 141 LYS H . 30414 1 9 . 1 1 3 3 LYS HA H 1 4.320 0.003 . 1 . . 70 . C 141 LYS HA . 30414 1 10 . 1 1 3 3 LYS HB2 H 1 1.769 0.001 . 1 . . 73 . C 141 LYS HB2 . 30414 1 11 . 1 1 3 3 LYS HB3 H 1 1.769 0.001 . 1 . . 72 . C 141 LYS HB3 . 30414 1 12 . 1 1 3 3 LYS HG2 H 1 1.443 0.004 . 1 . . 76 . C 141 LYS HG2 . 30414 1 13 . 1 1 3 3 LYS HG3 H 1 1.443 0.004 . 1 . . 77 . C 141 LYS HG3 . 30414 1 14 . 1 1 3 3 LYS HD2 H 1 1.675 0.003 . 1 . . 74 . C 141 LYS HD2 . 30414 1 15 . 1 1 3 3 LYS HD3 H 1 1.675 0.003 . 1 . . 75 . C 141 LYS HD3 . 30414 1 16 . 1 1 3 3 LYS HE2 H 1 3.000 0.002 . 1 . . 71 . C 141 LYS HE2 . 30414 1 17 . 1 1 3 3 LYS HE3 H 1 3.000 0.002 . 1 . . 69 . C 141 LYS HE3 . 30414 1 18 . 1 1 4 4 ARG H H 1 8.487 0.001 . 1 . . 40 . C 142 ARG H . 30414 1 19 . 1 1 4 4 ARG HA H 1 4.323 . . 1 . . 30 . C 142 ARG HA . 30414 1 20 . 1 1 4 4 ARG HB2 H 1 1.808 . . 2 . . 85 . C 142 ARG HB2 . 30414 1 21 . 1 1 4 4 ARG HB3 H 1 1.744 0.0 . 2 . . 86 . C 142 ARG HB3 . 30414 1 22 . 1 1 4 4 ARG HG2 H 1 1.619 . . 1 . . 88 . C 142 ARG HG2 . 30414 1 23 . 1 1 4 4 ARG HG3 H 1 1.619 0.0 . 1 . . 87 . C 142 ARG HG3 . 30414 1 24 . 1 1 5 5 ARG H H 1 8.488 0.002 . 1 . . 47 . C 143 ARG H . 30414 1 25 . 1 1 5 5 ARG HA H 1 4.306 0.009 . 1 . . 18 . C 143 ARG HA . 30414 1 26 . 1 1 5 5 ARG HB2 H 1 1.813 0.003 . 2 . . 19 . C 143 ARG HB2 . 30414 1 27 . 1 1 5 5 ARG HB3 H 1 1.747 0.01 . 2 . . 20 . C 143 ARG HB3 . 30414 1 28 . 1 1 5 5 ARG HG2 H 1 1.615 0.003 . 1 . . 21 . C 143 ARG HG2 . 30414 1 29 . 1 1 5 5 ARG HG3 H 1 1.616 0.003 . 1 . . 31 . C 143 ARG HG3 . 30414 1 30 . 1 1 5 5 ARG HD2 H 1 3.186 . . 1 . . 33 . C 143 ARG HD2 . 30414 1 31 . 1 1 5 5 ARG HD3 H 1 3.186 . . 1 . . 32 . C 143 ARG HD3 . 30414 1 32 . 1 1 6 6 GLN H H 1 8.549 0.003 . 1 . . 25 . C 144 GLN H . 30414 1 33 . 1 1 6 6 GLN HA H 1 4.327 0.02 . 1 . . 29 . C 144 GLN HA . 30414 1 34 . 1 1 6 6 GLN HB2 H 1 2.044 0.006 . 2 . . 26 . C 144 GLN HB2 . 30414 1 35 . 1 1 6 6 GLN HB3 H 1 1.940 0.011 . 2 . . 27 . C 144 GLN HB3 . 30414 1 36 . 1 1 6 6 GLN HG2 H 1 2.341 0.005 . 1 . . 24 . C 144 GLN HG2 . 30414 1 37 . 1 1 6 6 GLN HG3 H 1 2.341 0.005 . 1 . . 28 . C 144 GLN HG3 . 30414 1 38 . 1 1 6 6 GLN HE21 H 1 6.894 0.001 . 1 . . 2 . C 144 GLN HE21 . 30414 1 39 . 1 1 6 6 GLN HE22 H 1 7.546 0.002 . 1 . . 3 . C 144 GLN HE22 . 30414 1 40 . 1 1 7 7 DAB H H 1 8.467 0.004 . 1 . . 42 . C 145 DAB H . 30414 1 41 . 1 1 7 7 DAB HA H 1 4.415 0.006 . 1 . . 43 . C 145 DAB HA . 30414 1 42 . 1 1 7 7 DAB HB2 H 1 2.032 0.006 . 1 . . 11 . C 145 DAB HB3 . 30414 1 43 . 1 1 7 7 DAB HB3 H 1 2.032 0.006 . 1 . . 12 . C 145 DAB HB3 . 30414 1 44 . 1 1 7 7 DAB HD1 H 1 7.882 0.003 . 1 . . 15 . C 145 DAB HD1 . 30414 1 45 . 1 1 7 7 DAB HG2 H 1 3.328 0.004 . 2 . . 13 . C 145 DAB HG3 . 30414 1 46 . 1 1 7 7 DAB HG3 H 1 3.319 0.023 . 2 . . 14 . C 145 DAB HG3 . 30414 1 47 . 1 1 8 8 SER H H 1 8.703 0.004 . 1 . . 38 . C 146 SER H . 30414 1 48 . 1 1 8 8 SER HA H 1 4.399 0.005 . 1 . . 66 . C 146 SER HA . 30414 1 49 . 1 1 8 8 SER HB2 H 1 4.045 0.011 . 2 . . 67 . C 146 SER HB2 . 30414 1 50 . 1 1 8 8 SER HB3 H 1 3.842 0.006 . 2 . . 68 . C 146 SER HB3 . 30414 1 51 . 1 1 9 9 MET H H 1 8.842 0.002 . 1 . . 37 . C 147 MET H . 30414 1 52 . 1 1 9 9 MET HA H 1 4.554 0.002 . 1 . . 61 . C 147 MET HA . 30414 1 53 . 1 1 9 9 MET HB2 H 1 2.244 0.002 . 1 . . 64 . C 147 MET HB2 . 30414 1 54 . 1 1 9 9 MET HB3 H 1 2.244 0.002 . 1 . . 65 . C 147 MET HB3 . 30414 1 55 . 1 1 9 9 MET HG2 H 1 2.775 . . 2 . . 62 . C 147 MET HG2 . 30414 1 56 . 1 1 9 9 MET HG3 H 1 2.700 . . 2 . . 63 . C 147 MET HG3 . 30414 1 57 . 1 1 10 10 THR H H 1 7.893 0.005 . 1 . . 44 . C 148 THR H . 30414 1 58 . 1 1 10 10 THR HA H 1 4.025 0.003 . 1 . . 45 . C 148 THR HA . 30414 1 59 . 1 1 10 10 THR HB H 1 4.224 0.005 . 1 . . 49 . C 148 THR HB . 30414 1 60 . 1 1 10 10 THR HG21 H 1 1.179 0.004 . 1 . . 50 . C 148 THR HG21 . 30414 1 61 . 1 1 10 10 THR HG22 H 1 1.179 0.004 . 1 . . 50 . C 148 THR HG22 . 30414 1 62 . 1 1 10 10 THR HG23 H 1 1.179 0.004 . 1 . . 50 . C 148 THR HG23 . 30414 1 63 . 1 1 11 11 GLU H H 1 7.658 0.003 . 1 . . 56 . C 149 GLU H . 30414 1 64 . 1 1 11 11 GLU HA H 1 4.203 0.005 . 1 . . 55 . C 149 GLU HA . 30414 1 65 . 1 1 11 11 GLU HB2 H 1 1.779 0.002 . 2 . . 57 . C 149 GLU HB2 . 30414 1 66 . 1 1 11 11 GLU HB3 H 1 1.714 0.002 . 2 . . 58 . C 149 GLU HB3 . 30414 1 67 . 1 1 11 11 GLU HG2 H 1 1.979 0.005 . 2 . . 59 . C 149 GLU HG2 . 30414 1 68 . 1 1 11 11 GLU HG3 H 1 1.362 0.003 . 2 . . 60 . C 149 GLU HG3 . 30414 1 69 . 1 1 12 12 PHE H H 1 7.735 0.003 . 1 . . 9 . C 150 PHE H . 30414 1 70 . 1 1 12 12 PHE HA H 1 4.667 0.001 . 1 . . 10 . C 150 PHE HA . 30414 1 71 . 1 1 12 12 PHE HB2 H 1 2.806 0.005 . 2 . . 4 . C 150 PHE HB2 . 30414 1 72 . 1 1 12 12 PHE HB3 H 1 3.189 0.005 . 2 . . 6 . C 150 PHE HB3 . 30414 1 73 . 1 1 12 12 PHE HD1 H 1 7.248 0.001 . 1 . . 5 . C 150 PHE HD1 . 30414 1 74 . 1 1 12 12 PHE HD2 H 1 7.248 0.001 . 1 . . 5 . C 150 PHE HD2 . 30414 1 75 . 1 1 12 12 PHE HE1 H 1 7.287 0.005 . 1 . . 7 . C 150 PHE HE1 . 30414 1 76 . 1 1 12 12 PHE HE2 H 1 7.287 0.005 . 1 . . 7 . C 150 PHE HE2 . 30414 1 77 . 1 1 12 12 PHE HZ H 1 7.195 0.001 . 1 . . 8 . C 150 PHE HZ . 30414 1 78 . 1 1 13 13 TYR H H 1 7.882 0.005 . 1 . . 52 . C 151 TYR H . 30414 1 79 . 1 1 13 13 TYR HA H 1 4.633 0.002 . 1 . . 54 . C 151 TYR HA . 30414 1 80 . 1 1 13 13 TYR HB2 H 1 3.069 0.004 . 2 . . 51 . C 151 TYR HB2 . 30414 1 81 . 1 1 13 13 TYR HB3 H 1 2.917 0.005 . 2 . . 53 . C 151 TYR HB3 . 30414 1 82 . 1 1 13 13 TYR HD1 H 1 7.106 0.005 . 1 . . 35 . C 151 TYR HD1 . 30414 1 83 . 1 1 13 13 TYR HD2 H 1 7.106 0.005 . 1 . . 35 . C 151 TYR HD2 . 30414 1 84 . 1 1 13 13 TYR HE1 H 1 6.811 0.004 . 1 . . 34 . C 151 TYR HE1 . 30414 1 85 . 1 1 13 13 TYR HE2 H 1 6.811 0.004 . 1 . . 34 . C 151 TYR HE2 . 30414 1 86 . 1 1 14 14 HIS H H 1 7.943 0.003 . 1 . . 41 . C 152 HIS H . 30414 1 87 . 1 1 14 14 HIS HA H 1 4.432 0.009 . 1 . . 46 . C 152 HIS HA . 30414 1 88 . 1 1 14 14 HIS HB2 H 1 3.231 0.008 . 2 . . 16 . C 152 HIS HB2 . 30414 1 89 . 1 1 14 14 HIS HB3 H 1 3.098 0.002 . 2 . . 17 . C 152 HIS HB3 . 30414 1 90 . 1 1 14 14 HIS HD2 H 1 7.206 0.003 . 1 . . 36 . C 152 HIS HD2 . 30414 1 91 . 1 1 14 14 HIS HE1 H 1 8.530 0.001 . 1 . . 1 . C 152 HIS HE1 . 30414 1 stop_ save_