################################### # 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 18948 _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-1H TOCSY' . . . 18948 1 2 '2D DQF-COSY' . . . 18948 1 3 '2D 1H-1H NOESY' . . . 18948 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 GLY HA2 H 1 3.307 0.003 . . . . . A 1 GLY HA2 . 18948 1 2 . 1 1 1 1 GLY HA3 H 1 3.790 0.004 . . . . . A 1 GLY HA3 . 18948 1 3 . 1 1 1 1 GLY H H 1 7.552 0.005 . . . . . A 1 GLY H1 . 18948 1 4 . 1 1 2 2 LEU H H 1 8.884 0.003 . . . . . A 2 LEU H . 18948 1 5 . 1 1 2 2 LEU HA H 1 5.165 0.002 . . . . . A 2 LEU HA . 18948 1 6 . 1 1 2 2 LEU HB2 H 1 1.687 0.006 . . . . . A 2 LEU HB2 . 18948 1 7 . 1 1 2 2 LEU HB3 H 1 2.060 0.003 . . . . . A 2 LEU HB3 . 18948 1 8 . 1 1 2 2 LEU HG H 1 1.641 0.003 . . . . . A 2 LEU HG . 18948 1 9 . 1 1 2 2 LEU HD11 H 1 1.083 0.001 . . . . . A 2 LEU HD11 . 18948 1 10 . 1 1 2 2 LEU HD12 H 1 1.083 0.001 . . . . . A 2 LEU HD12 . 18948 1 11 . 1 1 2 2 LEU HD13 H 1 1.083 0.001 . . . . . A 2 LEU HD13 . 18948 1 12 . 1 1 2 2 LEU HD21 H 1 0.972 0.001 . . . . . A 2 LEU HD21 . 18948 1 13 . 1 1 2 2 LEU HD22 H 1 0.972 0.001 . . . . . A 2 LEU HD22 . 18948 1 14 . 1 1 2 2 LEU HD23 H 1 0.972 0.001 . . . . . A 2 LEU HD23 . 18948 1 15 . 1 1 3 3 SER H H 1 9.058 0.002 . . . . . A 3 SER H . 18948 1 16 . 1 1 3 3 SER HA H 1 5.059 0.001 . . . . . A 3 SER HA . 18948 1 17 . 1 1 3 3 SER HB2 H 1 3.799 0.002 . . . . . A 3 SER HB2 . 18948 1 18 . 1 1 3 3 SER HB3 H 1 4.301 0.006 . . . . . A 3 SER HB3 . 18948 1 19 . 1 1 4 4 GLN H H 1 8.669 0.001 . . . . . A 4 GLN H . 18948 1 20 . 1 1 4 4 GLN HA H 1 4.803 0.002 . . . . . A 4 GLN HA . 18948 1 21 . 1 1 4 4 GLN HB2 H 1 2.272 0.004 . . . . . A 4 GLN HB2 . 18948 1 22 . 1 1 4 4 GLN HB3 H 1 2.169 0.004 . . . . . A 4 GLN HB3 . 18948 1 23 . 1 1 4 4 GLN HG2 H 1 2.639 0.003 . . . . . A 4 GLN HG2 . 18948 1 24 . 1 1 4 4 GLN HG3 H 1 2.639 0.003 . . . . . A 4 GLN HG3 . 18948 1 25 . 1 1 4 4 GLN HE21 H 1 7.370 0.002 . . . . . A 4 GLN HE21 . 18948 1 26 . 1 1 4 4 GLN HE22 H 1 7.963 0.001 . . . . . A 4 GLN HE22 . 18948 1 27 . 1 1 5 5 GLY H H 1 7.452 0.001 . . . . . A 5 GLY H . 18948 1 28 . 1 1 5 5 GLY HA2 H 1 4.308 0.002 . . . . . A 5 GLY HA2 . 18948 1 29 . 1 1 5 5 GLY HA3 H 1 4.077 0.005 . . . . . A 5 GLY HA3 . 18948 1 30 . 1 1 6 6 VAL H H 1 8.730 0.001 . . . . . A 6 VAL H . 18948 1 31 . 1 1 6 6 VAL HA H 1 4.286 0.004 . . . . . A 6 VAL HA . 18948 1 32 . 1 1 6 6 VAL HB H 1 2.252 0.002 . . . . . A 6 VAL HB . 18948 1 33 . 1 1 6 6 VAL HG11 H 1 1.031 0.003 . . . . . A 6 VAL HG11 . 18948 1 34 . 1 1 6 6 VAL HG12 H 1 1.031 0.003 . . . . . A 6 VAL HG12 . 18948 1 35 . 1 1 6 6 VAL HG13 H 1 1.031 0.003 . . . . . A 6 VAL HG13 . 18948 1 36 . 1 1 6 6 VAL HG21 H 1 1.008 0.008 . . . . . A 6 VAL HG21 . 18948 1 37 . 1 1 6 6 VAL HG22 H 1 1.008 0.008 . . . . . A 6 VAL HG22 . 18948 1 38 . 1 1 6 6 VAL HG23 H 1 1.008 0.008 . . . . . A 6 VAL HG23 . 18948 1 39 . 1 1 7 7 GLU H H 1 9.449 0.001 . . . . . A 7 GLU H . 18948 1 40 . 1 1 7 7 GLU HA H 1 5.352 0.001 . . . . . A 7 GLU HA . 18948 1 41 . 1 1 7 7 GLU HB2 H 1 2.698 0.000 . . . . . A 7 GLU HB2 . 18948 1 42 . 1 1 7 7 GLU HB3 H 1 2.505 0.005 . . . . . A 7 GLU HB3 . 18948 1 43 . 1 1 7 7 GLU HG2 H 1 2.810 0.007 . . . . . A 7 GLU HG2 . 18948 1 44 . 1 1 7 7 GLU HG3 H 1 2.894 0.005 . . . . . A 7 GLU HG3 . 18948 1 45 . 1 1 8 8 PRO HA H 1 3.967 0.002 . . . . . A 8 PRO HA . 18948 1 46 . 1 1 8 8 PRO HB2 H 1 2.077 0.004 . . . . . A 8 PRO HB2 . 18948 1 47 . 1 1 8 8 PRO HB3 H 1 2.479 0.004 . . . . . A 8 PRO HB3 . 18948 1 48 . 1 1 8 8 PRO HG2 H 1 2.388 0.003 . . . . . A 8 PRO HG2 . 18948 1 49 . 1 1 8 8 PRO HG3 H 1 2.177 0.003 . . . . . A 8 PRO HG3 . 18948 1 50 . 1 1 8 8 PRO HD2 H 1 4.111 0.004 . . . . . A 8 PRO HD2 . 18948 1 51 . 1 1 8 8 PRO HD3 H 1 4.711 0.009 . . . . . A 8 PRO HD3 . 18948 1 52 . 1 1 9 9 ASP H H 1 8.093 0.002 . . . . . A 9 ASP H . 18948 1 53 . 1 1 9 9 ASP HA H 1 4.806 0.003 . . . . . A 9 ASP HA . 18948 1 54 . 1 1 9 9 ASP HB2 H 1 2.469 0.002 . . . . . A 9 ASP HB2 . 18948 1 55 . 1 1 9 9 ASP HB3 H 1 1.131 0.005 . . . . . A 9 ASP HB3 . 18948 1 56 . 1 1 10 10 ILE H H 1 7.286 0.002 . . . . . A 10 ILE H . 18948 1 57 . 1 1 10 10 ILE HA H 1 4.280 0.003 . . . . . A 10 ILE HA . 18948 1 58 . 1 1 10 10 ILE HB H 1 1.727 0.002 . . . . . A 10 ILE HB . 18948 1 59 . 1 1 10 10 ILE HG12 H 1 1.390 0.006 . . . . . A 10 ILE HG12 . 18948 1 60 . 1 1 10 10 ILE HG13 H 1 1.045 0.000 . . . . . A 10 ILE HG13 . 18948 1 61 . 1 1 10 10 ILE HG21 H 1 0.915 0.002 . . . . . A 10 ILE HG21 . 18948 1 62 . 1 1 10 10 ILE HG22 H 1 0.915 0.002 . . . . . A 10 ILE HG22 . 18948 1 63 . 1 1 10 10 ILE HG23 H 1 0.915 0.002 . . . . . A 10 ILE HG23 . 18948 1 64 . 1 1 10 10 ILE HD11 H 1 0.878 0.005 . . . . . A 10 ILE HD11 . 18948 1 65 . 1 1 10 10 ILE HD12 H 1 0.878 0.005 . . . . . A 10 ILE HD12 . 18948 1 66 . 1 1 10 10 ILE HD13 H 1 0.878 0.005 . . . . . A 10 ILE HD13 . 18948 1 67 . 1 1 11 11 GLY H H 1 8.798 0.001 . . . . . A 11 GLY H . 18948 1 68 . 1 1 11 11 GLY HA2 H 1 3.805 0.003 . . . . . A 11 GLY HA2 . 18948 1 69 . 1 1 11 11 GLY HA3 H 1 3.907 0.003 . . . . . A 11 GLY HA3 . 18948 1 70 . 1 1 12 12 GLN H H 1 9.289 0.003 . . . . . A 12 GLN H . 18948 1 71 . 1 1 12 12 GLN HA H 1 4.619 0.002 . . . . . A 12 GLN HA . 18948 1 72 . 1 1 12 12 GLN HB2 H 1 2.052 0.002 . . . . . A 12 GLN HB2 . 18948 1 73 . 1 1 12 12 GLN HB3 H 1 2.052 0.002 . . . . . A 12 GLN HB3 . 18948 1 74 . 1 1 12 12 GLN HG2 H 1 2.527 0.003 . . . . . A 12 GLN HG2 . 18948 1 75 . 1 1 12 12 GLN HG3 H 1 2.593 0.003 . . . . . A 12 GLN HG3 . 18948 1 76 . 1 1 12 12 GLN HE21 H 1 7.117 0.000 . . . . . A 12 GLN HE21 . 18948 1 77 . 1 1 12 12 GLN HE22 H 1 7.849 0.000 . . . . . A 12 GLN HE22 . 18948 1 78 . 1 1 13 13 THR H H 1 8.752 0.001 . . . . . A 13 THR H . 18948 1 79 . 1 1 13 13 THR HA H 1 4.794 0.006 . . . . . A 13 THR HA . 18948 1 80 . 1 1 13 13 THR HB H 1 4.752 0.019 . . . . . A 13 THR HB . 18948 1 81 . 1 1 13 13 THR HG21 H 1 1.161 0.002 . . . . . A 13 THR HG21 . 18948 1 82 . 1 1 13 13 THR HG22 H 1 1.161 0.002 . . . . . A 13 THR HG22 . 18948 1 83 . 1 1 13 13 THR HG23 H 1 1.161 0.002 . . . . . A 13 THR HG23 . 18948 1 84 . 1 1 14 14 TYR H H 1 9.146 0.002 . . . . . A 14 TYR H . 18948 1 85 . 1 1 14 14 TYR HA H 1 4.961 0.001 . . . . . A 14 TYR HA . 18948 1 86 . 1 1 14 14 TYR HB2 H 1 2.346 0.002 . . . . . A 14 TYR HB2 . 18948 1 87 . 1 1 14 14 TYR HB3 H 1 3.000 0.002 . . . . . A 14 TYR HB3 . 18948 1 88 . 1 1 14 14 TYR HD1 H 1 6.947 0.020 . . . . . A 14 TYR HD1 . 18948 1 89 . 1 1 14 14 TYR HD2 H 1 6.947 0.020 . . . . . A 14 TYR HD2 . 18948 1 90 . 1 1 14 14 TYR HE1 H 1 6.880 0.002 . . . . . A 14 TYR HE1 . 18948 1 91 . 1 1 14 14 TYR HE2 H 1 6.880 0.002 . . . . . A 14 TYR HE2 . 18948 1 92 . 1 1 15 15 PHE H H 1 8.659 0.001 . . . . . A 15 PHE H . 18948 1 93 . 1 1 15 15 PHE HA H 1 4.846 0.007 . . . . . A 15 PHE HA . 18948 1 94 . 1 1 15 15 PHE HB2 H 1 2.928 0.004 . . . . . A 15 PHE HB2 . 18948 1 95 . 1 1 15 15 PHE HB3 H 1 3.498 0.002 . . . . . A 15 PHE HB3 . 18948 1 96 . 1 1 15 15 PHE HD1 H 1 7.431 0.002 . . . . . A 15 PHE HD1 . 18948 1 97 . 1 1 15 15 PHE HD2 H 1 7.431 0.002 . . . . . A 15 PHE HD2 . 18948 1 98 . 1 1 15 15 PHE HE1 H 1 7.529 0.003 . . . . . A 15 PHE HE1 . 18948 1 99 . 1 1 15 15 PHE HE2 H 1 7.529 0.003 . . . . . A 15 PHE HE2 . 18948 1 100 . 1 1 16 16 GLU H H 1 9.379 0.002 . . . . . A 16 GLU H . 18948 1 101 . 1 1 16 16 GLU HA H 1 4.560 0.001 . . . . . A 16 GLU HA . 18948 1 102 . 1 1 16 16 GLU HB2 H 1 2.327 0.006 . . . . . A 16 GLU HB2 . 18948 1 103 . 1 1 16 16 GLU HB3 H 1 2.407 0.003 . . . . . A 16 GLU HB3 . 18948 1 104 . 1 1 16 16 GLU HG2 H 1 2.826 0.003 . . . . . A 16 GLU HG2 . 18948 1 105 . 1 1 16 16 GLU HG3 H 1 2.826 0.003 . . . . . A 16 GLU HG3 . 18948 1 106 . 1 1 17 17 GLU H H 1 9.307 0.002 . . . . . A 17 GLU H . 18948 1 107 . 1 1 17 17 GLU HA H 1 4.638 0.004 . . . . . A 17 GLU HA . 18948 1 108 . 1 1 17 17 GLU HB2 H 1 2.360 0.002 . . . . . A 17 GLU HB2 . 18948 1 109 . 1 1 17 17 GLU HB3 H 1 2.242 0.007 . . . . . A 17 GLU HB3 . 18948 1 110 . 1 1 17 17 GLU HG2 H 1 2.795 0.003 . . . . . A 17 GLU HG2 . 18948 1 111 . 1 1 17 17 GLU HG3 H 1 2.746 0.007 . . . . . A 17 GLU HG3 . 18948 1 112 . 1 1 18 18 SER H H 1 8.804 0.001 . . . . . A 18 SER H . 18948 1 113 . 1 1 18 18 SER HA H 1 4.659 0.000 . . . . . A 18 SER HA . 18948 1 114 . 1 1 18 18 SER HB2 H 1 4.075 0.001 . . . . . A 18 SER HB2 . 18948 1 115 . 1 1 18 18 SER HB3 H 1 4.075 0.001 . . . . . A 18 SER HB3 . 18948 1 116 . 1 1 19 19 ARG H H 1 8.690 0.001 . . . . . A 19 ARG H . 18948 1 117 . 1 1 19 19 ARG HA H 1 4.556 0.001 . . . . . A 19 ARG HA . 18948 1 118 . 1 1 19 19 ARG HB2 H 1 1.961 0.002 . . . . . A 19 ARG HB2 . 18948 1 119 . 1 1 19 19 ARG HB3 H 1 1.961 0.002 . . . . . A 19 ARG HB3 . 18948 1 120 . 1 1 19 19 ARG HG2 H 1 1.819 0.004 . . . . . A 19 ARG HG2 . 18948 1 121 . 1 1 19 19 ARG HG3 H 1 2.116 0.001 . . . . . A 19 ARG HG3 . 18948 1 122 . 1 1 19 19 ARG HD2 H 1 3.379 0.001 . . . . . A 19 ARG HD2 . 18948 1 123 . 1 1 19 19 ARG HD3 H 1 3.379 0.001 . . . . . A 19 ARG HD3 . 18948 1 124 . 1 1 19 19 ARG HE H 1 7.400 0.000 . . . . . A 19 ARG HE . 18948 1 stop_ save_