################################### # 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 18959 _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' . . . 18959 1 3 '2D 1H-1H NOESY' . . . 18959 1 5 '2D 1H-1H TOCSY' . . . 18959 1 7 '2D 1H-13C HSQC' . . . 18959 1 9 '2D 1H-1H COSY' . . . 18959 1 11 '2D 1H-13C HSQC-TOCSY' . . . 18959 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 THR HA H 1 3.813 0.020 . . . . . A 1 THR HA . 18959 1 2 . 1 1 1 1 THR HB H 1 4.106 0.020 . . . . . A 1 THR HB . 18959 1 3 . 1 1 1 1 THR HG21 H 1 1.175 0.020 . . . . . A 1 THR HG21 . 18959 1 4 . 1 1 1 1 THR HG22 H 1 1.175 0.020 . . . . . A 1 THR HG22 . 18959 1 5 . 1 1 1 1 THR HG23 H 1 1.175 0.020 . . . . . A 1 THR HG23 . 18959 1 6 . 1 1 1 1 THR CA C 13 58.460 0.300 . . . . . A 1 THR CA . 18959 1 7 . 1 1 1 1 THR CB C 13 66.426 0.300 . . . . . A 1 THR CB . 18959 1 8 . 1 1 1 1 THR CG2 C 13 18.620 0.300 . . . . . A 1 THR CG2 . 18959 1 9 . 1 1 2 2 ASP H H 1 8.880 0.020 . . . . . A 2 ASP H . 18959 1 10 . 1 1 2 2 ASP HA H 1 4.534 0.020 . . . . . A 2 ASP HA . 18959 1 11 . 1 1 2 2 ASP HB2 H 1 2.691 0.020 . . . . . A 2 ASP HB2 . 18959 1 12 . 1 1 2 2 ASP HB3 H 1 2.617 0.020 . . . . . A 2 ASP HB3 . 18959 1 13 . 1 1 2 2 ASP CA C 13 51.548 0.300 . . . . . A 2 ASP CA . 18959 1 14 . 1 1 2 2 ASP CB C 13 36.798 0.300 . . . . . A 2 ASP CB . 18959 1 15 . 1 1 2 2 ASP N N 15 123.509 0.300 . . . . . A 2 ASP N . 18959 1 16 . 1 1 3 3 GLU H H 1 8.445 0.020 . . . . . A 3 GLU H . 18959 1 17 . 1 1 3 3 GLU HA H 1 4.102 0.020 . . . . . A 3 GLU HA . 18959 1 18 . 1 1 3 3 GLU HB2 H 1 1.912 0.020 . . . . . A 3 GLU HB2 . 18959 1 19 . 1 1 3 3 GLU HB3 H 1 1.836 0.020 . . . . . A 3 GLU HB3 . 18959 1 20 . 1 1 3 3 GLU HG2 H 1 2.270 0.020 . . . . . A 3 GLU HG2 . 18959 1 21 . 1 1 3 3 GLU HG3 H 1 2.270 0.020 . . . . . A 3 GLU HG3 . 18959 1 22 . 1 1 3 3 GLU CA C 13 54.167 0.300 . . . . . A 3 GLU CA . 18959 1 23 . 1 1 3 3 GLU CB C 13 26.028 0.300 . . . . . A 3 GLU CB . 18959 1 24 . 1 1 3 3 GLU CG C 13 30.833 0.300 . . . . . A 3 GLU CG . 18959 1 25 . 1 1 3 3 GLU N N 15 121.439 0.300 . . . . . A 3 GLU N . 18959 1 26 . 1 1 4 4 ASP H H 1 8.187 0.020 . . . . . A 4 ASP H . 18959 1 27 . 1 1 4 4 ASP HA H 1 4.413 0.020 . . . . . A 4 ASP HA . 18959 1 28 . 1 1 4 4 ASP HB2 H 1 2.605 0.020 . . . . . A 4 ASP HB2 . 18959 1 29 . 1 1 4 4 ASP HB3 H 1 2.605 0.020 . . . . . A 4 ASP HB3 . 18959 1 30 . 1 1 4 4 ASP CA C 13 51.773 0.300 . . . . . A 4 ASP CA . 18959 1 31 . 1 1 4 4 ASP CB C 13 36.728 0.300 . . . . . A 4 ASP CB . 18959 1 32 . 1 1 4 4 ASP N N 15 120.428 0.300 . . . . . A 4 ASP N . 18959 1 33 . 1 1 5 5 VAL H H 1 7.801 0.020 . . . . . A 5 VAL H . 18959 1 34 . 1 1 5 5 VAL HA H 1 3.769 0.020 . . . . . A 5 VAL HA . 18959 1 35 . 1 1 5 5 VAL HB H 1 1.972 0.020 . . . . . A 5 VAL HB . 18959 1 36 . 1 1 5 5 VAL HG11 H 1 0.799 0.020 . . . . . A 5 VAL HG11 . 18959 1 37 . 1 1 5 5 VAL HG12 H 1 0.799 0.020 . . . . . A 5 VAL HG12 . 18959 1 38 . 1 1 5 5 VAL HG13 H 1 0.799 0.020 . . . . . A 5 VAL HG13 . 18959 1 39 . 1 1 5 5 VAL HG21 H 1 0.840 0.020 . . . . . A 5 VAL HG21 . 18959 1 40 . 1 1 5 5 VAL HG22 H 1 0.840 0.020 . . . . . A 5 VAL HG22 . 18959 1 41 . 1 1 5 5 VAL HG23 H 1 0.840 0.020 . . . . . A 5 VAL HG23 . 18959 1 42 . 1 1 5 5 VAL CA C 13 61.399 0.300 . . . . . A 5 VAL CA . 18959 1 43 . 1 1 5 5 VAL CB C 13 29.347 0.300 . . . . . A 5 VAL CB . 18959 1 44 . 1 1 5 5 VAL CG1 C 13 18.229 0.300 . . . . . A 5 VAL CG1 . 18959 1 45 . 1 1 5 5 VAL CG2 C 13 18.344 0.300 . . . . . A 5 VAL CG2 . 18959 1 46 . 1 1 5 5 VAL N N 15 121.028 0.300 . . . . . A 5 VAL N . 18959 1 47 . 1 1 6 6 LYS H H 1 8.029 0.020 . . . . . A 6 LYS H . 18959 1 48 . 1 1 6 6 LYS HA H 1 3.962 0.020 . . . . . A 6 LYS HA . 18959 1 49 . 1 1 6 6 LYS HB2 H 1 1.651 0.020 . . . . . A 6 LYS HB2 . 18959 1 50 . 1 1 6 6 LYS HB3 H 1 1.651 0.020 . . . . . A 6 LYS HB3 . 18959 1 51 . 1 1 6 6 LYS HG2 H 1 1.333 0.020 . . . . . A 6 LYS HG2 . 18959 1 52 . 1 1 6 6 LYS HG3 H 1 1.222 0.020 . . . . . A 6 LYS HG3 . 18959 1 53 . 1 1 6 6 LYS HD2 H 1 1.517 0.020 . . . . . A 6 LYS HD2 . 18959 1 54 . 1 1 6 6 LYS HD3 H 1 1.517 0.020 . . . . . A 6 LYS HD3 . 18959 1 55 . 1 1 6 6 LYS HE2 H 1 2.598 0.020 . . . . . A 6 LYS HE2 . 18959 1 56 . 1 1 6 6 LYS HE3 H 1 2.598 0.020 . . . . . A 6 LYS HE3 . 18959 1 57 . 1 1 6 6 LYS CA C 13 55.492 0.300 . . . . . A 6 LYS CA . 18959 1 58 . 1 1 6 6 LYS CB C 13 29.679 0.300 . . . . . A 6 LYS CB . 18959 1 59 . 1 1 6 6 LYS CG C 13 22.308 0.300 . . . . . A 6 LYS CG . 18959 1 60 . 1 1 6 6 LYS CD C 13 26.405 0.300 . . . . . A 6 LYS CD . 18959 1 61 . 1 1 6 6 LYS CE C 13 37.144 0.300 . . . . . A 6 LYS CE . 18959 1 62 . 1 1 6 6 LYS N N 15 122.306 0.300 . . . . . A 6 LYS N . 18959 1 63 . 1 1 7 7 LYS H H 1 7.885 0.020 . . . . . A 7 LYS H . 18959 1 64 . 1 1 7 7 LYS HA H 1 4.010 0.020 . . . . . A 7 LYS HA . 18959 1 65 . 1 1 7 7 LYS HB2 H 1 1.648 0.020 . . . . . A 7 LYS HB2 . 18959 1 66 . 1 1 7 7 LYS HB3 H 1 1.648 0.020 . . . . . A 7 LYS HB3 . 18959 1 67 . 1 1 7 7 LYS HG2 H 1 1.271 0.020 . . . . . A 7 LYS HG2 . 18959 1 68 . 1 1 7 7 LYS HG3 H 1 1.166 0.020 . . . . . A 7 LYS HG3 . 18959 1 69 . 1 1 7 7 LYS HD2 H 1 1.498 0.020 . . . . . A 7 LYS HD2 . 18959 1 70 . 1 1 7 7 LYS HD3 H 1 1.498 0.020 . . . . . A 7 LYS HD3 . 18959 1 71 . 1 1 7 7 LYS HE2 H 1 2.799 0.020 . . . . . A 7 LYS HE2 . 18959 1 72 . 1 1 7 7 LYS HE3 H 1 2.799 0.020 . . . . . A 7 LYS HE3 . 18959 1 73 . 1 1 7 7 LYS CA C 13 55.117 0.300 . . . . . A 7 LYS CA . 18959 1 74 . 1 1 7 7 LYS CB C 13 29.650 0.300 . . . . . A 7 LYS CB . 18959 1 75 . 1 1 7 7 LYS CG C 13 22.108 0.300 . . . . . A 7 LYS CG . 18959 1 76 . 1 1 7 7 LYS CD C 13 26.359 0.300 . . . . . A 7 LYS CD . 18959 1 77 . 1 1 7 7 LYS CE C 13 39.301 0.300 . . . . . A 7 LYS CE . 18959 1 78 . 1 1 7 7 LYS N N 15 120.339 0.300 . . . . . A 7 LYS N . 18959 1 79 . 1 1 8 8 TRP H H 1 7.928 0.020 . . . . . A 8 TRP H . 18959 1 80 . 1 1 8 8 TRP HA H 1 4.388 0.020 . . . . . A 8 TRP HA . 18959 1 81 . 1 1 8 8 TRP HB2 H 1 3.226 0.020 . . . . . A 8 TRP HB2 . 18959 1 82 . 1 1 8 8 TRP HB3 H 1 3.179 0.020 . . . . . A 8 TRP HB3 . 18959 1 83 . 1 1 8 8 TRP HD1 H 1 7.122 0.020 . . . . . A 8 TRP HD1 . 18959 1 84 . 1 1 8 8 TRP HE1 H 1 10.018 0.020 . . . . . A 8 TRP HE1 . 18959 1 85 . 1 1 8 8 TRP HE3 H 1 7.420 0.020 . . . . . A 8 TRP HE3 . 18959 1 86 . 1 1 8 8 TRP HZ2 H 1 7.328 0.020 . . . . . A 8 TRP HZ2 . 18959 1 87 . 1 1 8 8 TRP HZ3 H 1 6.964 0.020 . . . . . A 8 TRP HZ3 . 18959 1 88 . 1 1 8 8 TRP HH2 H 1 7.057 0.020 . . . . . A 8 TRP HH2 . 18959 1 89 . 1 1 8 8 TRP CA C 13 56.174 0.300 . . . . . A 8 TRP CA . 18959 1 90 . 1 1 8 8 TRP CB C 13 26.354 0.300 . . . . . A 8 TRP CB . 18959 1 91 . 1 1 8 8 TRP CD1 C 13 124.394 0.300 . . . . . A 8 TRP CD1 . 18959 1 92 . 1 1 8 8 TRP CE3 C 13 117.996 0.300 . . . . . A 8 TRP CE3 . 18959 1 93 . 1 1 8 8 TRP CZ2 C 13 111.761 0.300 . . . . . A 8 TRP CZ2 . 18959 1 94 . 1 1 8 8 TRP CZ3 C 13 119.100 0.300 . . . . . A 8 TRP CZ3 . 18959 1 95 . 1 1 8 8 TRP CH2 C 13 121.783 0.300 . . . . . A 8 TRP CH2 . 18959 1 96 . 1 1 8 8 TRP N N 15 120.854 0.300 . . . . . A 8 TRP N . 18959 1 97 . 1 1 8 8 TRP NE1 N 15 129.296 0.300 . . . . . A 8 TRP NE1 . 18959 1 98 . 1 1 9 9 ARG H H 1 8.088 0.020 . . . . . A 9 ARG H . 18959 1 99 . 1 1 9 9 ARG HA H 1 3.807 0.020 . . . . . A 9 ARG HA . 18959 1 100 . 1 1 9 9 ARG HB2 H 1 1.667 0.020 . . . . . A 9 ARG HB2 . 18959 1 101 . 1 1 9 9 ARG HB3 H 1 1.667 0.020 . . . . . A 9 ARG HB3 . 18959 1 102 . 1 1 9 9 ARG HG2 H 1 1.519 0.020 . . . . . A 9 ARG HG2 . 18959 1 103 . 1 1 9 9 ARG HG3 H 1 1.379 0.020 . . . . . A 9 ARG HG3 . 18959 1 104 . 1 1 9 9 ARG HD2 H 1 3.004 0.020 . . . . . A 9 ARG HD2 . 18959 1 105 . 1 1 9 9 ARG HD3 H 1 3.004 0.020 . . . . . A 9 ARG HD3 . 18959 1 106 . 1 1 9 9 ARG HE H 1 7.093 0.020 . . . . . A 9 ARG HE . 18959 1 107 . 1 1 9 9 ARG CA C 13 55.395 0.300 . . . . . A 9 ARG CA . 18959 1 108 . 1 1 9 9 ARG CB C 13 27.633 0.300 . . . . . A 9 ARG CB . 18959 1 109 . 1 1 9 9 ARG CG C 13 24.726 0.300 . . . . . A 9 ARG CG . 18959 1 110 . 1 1 9 9 ARG CD C 13 40.765 0.300 . . . . . A 9 ARG CD . 18959 1 111 . 1 1 9 9 ARG N N 15 120.280 0.300 . . . . . A 9 ARG N . 18959 1 112 . 1 1 9 9 ARG NE N 15 120.778 0.300 . . . . . A 9 ARG NE . 18959 1 113 . 1 1 10 10 GLU H H 1 7.958 0.020 . . . . . A 10 GLU H . 18959 1 114 . 1 1 10 10 GLU HA H 1 4.000 0.020 . . . . . A 10 GLU HA . 18959 1 115 . 1 1 10 10 GLU HB2 H 1 1.958 0.020 . . . . . A 10 GLU HB2 . 18959 1 116 . 1 1 10 10 GLU HB3 H 1 1.958 0.020 . . . . . A 10 GLU HB3 . 18959 1 117 . 1 1 10 10 GLU HG2 H 1 2.334 0.020 . . . . . A 10 GLU HG2 . 18959 1 118 . 1 1 10 10 GLU HG3 H 1 2.306 0.020 . . . . . A 10 GLU HG3 . 18959 1 119 . 1 1 10 10 GLU CA C 13 54.782 0.300 . . . . . A 10 GLU CA . 18959 1 120 . 1 1 10 10 GLU CB C 13 25.907 0.300 . . . . . A 10 GLU CB . 18959 1 121 . 1 1 10 10 GLU CG C 13 31.222 0.300 . . . . . A 10 GLU CG . 18959 1 122 . 1 1 10 10 GLU N N 15 119.696 0.300 . . . . . A 10 GLU N . 18959 1 123 . 1 1 11 11 GLU H H 1 8.094 0.020 . . . . . A 11 GLU H . 18959 1 124 . 1 1 11 11 GLU HA H 1 4.038 0.020 . . . . . A 11 GLU HA . 18959 1 125 . 1 1 11 11 GLU HB2 H 1 1.943 0.020 . . . . . A 11 GLU HB2 . 18959 1 126 . 1 1 11 11 GLU HB3 H 1 1.943 0.020 . . . . . A 11 GLU HB3 . 18959 1 127 . 1 1 11 11 GLU HG2 H 1 2.342 0.020 . . . . . A 11 GLU HG2 . 18959 1 128 . 1 1 11 11 GLU HG3 H 1 2.305 0.020 . . . . . A 11 GLU HG3 . 18959 1 129 . 1 1 11 11 GLU CA C 13 54.432 0.300 . . . . . A 11 GLU CA . 18959 1 130 . 1 1 11 11 GLU CB C 13 25.862 0.300 . . . . . A 11 GLU CB . 18959 1 131 . 1 1 11 11 GLU CG C 13 30.960 0.300 . . . . . A 11 GLU CG . 18959 1 132 . 1 1 11 11 GLU N N 15 120.334 0.300 . . . . . A 11 GLU N . 18959 1 133 . 1 1 12 12 ARG H H 1 7.955 0.020 . . . . . A 12 ARG H . 18959 1 134 . 1 1 12 12 ARG HA H 1 3.948 0.020 . . . . . A 12 ARG HA . 18959 1 135 . 1 1 12 12 ARG HB2 H 1 1.590 0.020 . . . . . A 12 ARG HB2 . 18959 1 136 . 1 1 12 12 ARG HB3 H 1 1.507 0.020 . . . . . A 12 ARG HB3 . 18959 1 137 . 1 1 12 12 ARG HG2 H 1 1.315 0.020 . . . . . A 12 ARG HG2 . 18959 1 138 . 1 1 12 12 ARG HG3 H 1 1.315 0.020 . . . . . A 12 ARG HG3 . 18959 1 139 . 1 1 12 12 ARG HD2 H 1 2.803 0.020 . . . . . A 12 ARG HD2 . 18959 1 140 . 1 1 12 12 ARG HD3 H 1 2.803 0.020 . . . . . A 12 ARG HD3 . 18959 1 141 . 1 1 12 12 ARG HE H 1 6.940 0.020 . . . . . A 12 ARG HE . 18959 1 142 . 1 1 12 12 ARG CA C 13 54.512 0.300 . . . . . A 12 ARG CA . 18959 1 143 . 1 1 12 12 ARG CB C 13 27.227 0.300 . . . . . A 12 ARG CB . 18959 1 144 . 1 1 12 12 ARG CG C 13 24.082 0.300 . . . . . A 12 ARG CG . 18959 1 145 . 1 1 12 12 ARG CD C 13 40.369 0.300 . . . . . A 12 ARG CD . 18959 1 146 . 1 1 12 12 ARG N N 15 120.480 0.300 . . . . . A 12 ARG N . 18959 1 147 . 1 1 12 12 ARG NE N 15 120.592 0.300 . . . . . A 12 ARG NE . 18959 1 148 . 1 1 13 13 LYS H H 1 7.818 0.020 . . . . . A 13 LYS H . 18959 1 149 . 1 1 13 13 LYS HA H 1 3.989 0.020 . . . . . A 13 LYS HA . 18959 1 150 . 1 1 13 13 LYS HB2 H 1 1.699 0.020 . . . . . A 13 LYS HB2 . 18959 1 151 . 1 1 13 13 LYS HB3 H 1 1.635 0.020 . . . . . A 13 LYS HB3 . 18959 1 152 . 1 1 13 13 LYS HG2 H 1 1.315 0.020 . . . . . A 13 LYS HG2 . 18959 1 153 . 1 1 13 13 LYS HG3 H 1 1.244 0.020 . . . . . A 13 LYS HG3 . 18959 1 154 . 1 1 13 13 LYS HD2 H 1 1.507 0.020 . . . . . A 13 LYS HD2 . 18959 1 155 . 1 1 13 13 LYS HD3 H 1 1.507 0.020 . . . . . A 13 LYS HD3 . 18959 1 156 . 1 1 13 13 LYS HE2 H 1 2.796 0.020 . . . . . A 13 LYS HE2 . 18959 1 157 . 1 1 13 13 LYS HE3 H 1 2.796 0.020 . . . . . A 13 LYS HE3 . 18959 1 158 . 1 1 13 13 LYS CA C 13 54.843 0.300 . . . . . A 13 LYS CA . 18959 1 159 . 1 1 13 13 LYS CB C 13 29.866 0.300 . . . . . A 13 LYS CB . 18959 1 160 . 1 1 13 13 LYS CG C 13 22.150 0.300 . . . . . A 13 LYS CG . 18959 1 161 . 1 1 13 13 LYS CD C 13 26.373 0.300 . . . . . A 13 LYS CD . 18959 1 162 . 1 1 13 13 LYS CE C 13 39.301 0.300 . . . . . A 13 LYS CE . 18959 1 163 . 1 1 13 13 LYS N N 15 120.644 0.300 . . . . . A 13 LYS N . 18959 1 164 . 1 1 14 14 LYS H H 1 7.901 0.020 . . . . . A 14 LYS H . 18959 1 165 . 1 1 14 14 LYS HA H 1 3.945 0.020 . . . . . A 14 LYS HA . 18959 1 166 . 1 1 14 14 LYS HB2 H 1 1.612 0.020 . . . . . A 14 LYS HB2 . 18959 1 167 . 1 1 14 14 LYS HB3 H 1 1.539 0.020 . . . . . A 14 LYS HB3 . 18959 1 168 . 1 1 14 14 LYS HG2 H 1 1.283 0.020 . . . . . A 14 LYS HG2 . 18959 1 169 . 1 1 14 14 LYS HG3 H 1 1.196 0.020 . . . . . A 14 LYS HG3 . 18959 1 170 . 1 1 14 14 LYS HD2 H 1 1.492 0.020 . . . . . A 14 LYS HD2 . 18959 1 171 . 1 1 14 14 LYS HD3 H 1 1.492 0.020 . . . . . A 14 LYS HD3 . 18959 1 172 . 1 1 14 14 LYS HE2 H 1 2.798 0.020 . . . . . A 14 LYS HE2 . 18959 1 173 . 1 1 14 14 LYS HE3 H 1 2.798 0.020 . . . . . A 14 LYS HE3 . 18959 1 174 . 1 1 14 14 LYS CA C 13 54.679 0.300 . . . . . A 14 LYS CA . 18959 1 175 . 1 1 14 14 LYS CB C 13 29.688 0.300 . . . . . A 14 LYS CB . 18959 1 176 . 1 1 14 14 LYS CG C 13 21.921 0.300 . . . . . A 14 LYS CG . 18959 1 177 . 1 1 14 14 LYS CD C 13 26.339 0.300 . . . . . A 14 LYS CD . 18959 1 178 . 1 1 14 14 LYS CE C 13 39.305 0.300 . . . . . A 14 LYS CE . 18959 1 179 . 1 1 14 14 LYS N N 15 120.297 0.300 . . . . . A 14 LYS N . 18959 1 180 . 1 1 15 15 MET H H 1 7.954 0.020 . . . . . A 15 MET H . 18959 1 181 . 1 1 15 15 MET HA H 1 4.165 0.020 . . . . . A 15 MET HA . 18959 1 182 . 1 1 15 15 MET HB2 H 1 1.871 0.020 . . . . . A 15 MET HB2 . 18959 1 183 . 1 1 15 15 MET HB3 H 1 1.871 0.020 . . . . . A 15 MET HB3 . 18959 1 184 . 1 1 15 15 MET HG2 H 1 2.414 0.020 . . . . . A 15 MET HG2 . 18959 1 185 . 1 1 15 15 MET HG3 H 1 2.330 0.020 . . . . . A 15 MET HG3 . 18959 1 186 . 1 1 15 15 MET HE1 H 1 1.894 0.020 . . . . . A 15 MET HE1 . 18959 1 187 . 1 1 15 15 MET HE2 H 1 1.894 0.020 . . . . . A 15 MET HE2 . 18959 1 188 . 1 1 15 15 MET HE3 H 1 1.894 0.020 . . . . . A 15 MET HE3 . 18959 1 189 . 1 1 15 15 MET CA C 13 53.765 0.300 . . . . . A 15 MET CA . 18959 1 190 . 1 1 15 15 MET CB C 13 29.593 0.300 . . . . . A 15 MET CB . 18959 1 191 . 1 1 15 15 MET CG C 13 29.162 0.300 . . . . . A 15 MET CG . 18959 1 192 . 1 1 15 15 MET CE C 13 14.085 0.300 . . . . . A 15 MET CE . 18959 1 193 . 1 1 15 15 MET N N 15 119.294 0.300 . . . . . A 15 MET N . 18959 1 194 . 1 1 16 16 TRP H H 1 7.876 0.020 . . . . . A 16 TRP H . 18959 1 195 . 1 1 16 16 TRP HA H 1 4.455 0.020 . . . . . A 16 TRP HA . 18959 1 196 . 1 1 16 16 TRP HB2 H 1 3.206 0.020 . . . . . A 16 TRP HB2 . 18959 1 197 . 1 1 16 16 TRP HB3 H 1 3.150 0.020 . . . . . A 16 TRP HB3 . 18959 1 198 . 1 1 16 16 TRP HD1 H 1 7.088 0.020 . . . . . A 16 TRP HD1 . 18959 1 199 . 1 1 16 16 TRP HE1 H 1 10.047 0.020 . . . . . A 16 TRP HE1 . 18959 1 200 . 1 1 16 16 TRP HE3 H 1 7.476 0.020 . . . . . A 16 TRP HE3 . 18959 1 201 . 1 1 16 16 TRP HZ2 H 1 7.346 0.020 . . . . . A 16 TRP HZ2 . 18959 1 202 . 1 1 16 16 TRP HZ3 H 1 7.002 0.020 . . . . . A 16 TRP HZ3 . 18959 1 203 . 1 1 16 16 TRP HH2 H 1 7.090 0.020 . . . . . A 16 TRP HH2 . 18959 1 204 . 1 1 16 16 TRP CA C 13 55.259 0.300 . . . . . A 16 TRP CA . 18959 1 205 . 1 1 16 16 TRP CB C 13 26.358 0.300 . . . . . A 16 TRP CB . 18959 1 206 . 1 1 16 16 TRP CD1 C 13 124.256 0.300 . . . . . A 16 TRP CD1 . 18959 1 207 . 1 1 16 16 TRP CE3 C 13 117.996 0.300 . . . . . A 16 TRP CE3 . 18959 1 208 . 1 1 16 16 TRP CZ2 C 13 111.874 0.300 . . . . . A 16 TRP CZ2 . 18959 1 209 . 1 1 16 16 TRP CZ3 C 13 119.277 0.300 . . . . . A 16 TRP CZ3 . 18959 1 210 . 1 1 16 16 TRP CH2 C 13 121.864 0.300 . . . . . A 16 TRP CH2 . 18959 1 211 . 1 1 16 16 TRP N N 15 121.134 0.300 . . . . . A 16 TRP N . 18959 1 212 . 1 1 16 16 TRP NE1 N 15 129.352 0.300 . . . . . A 16 TRP NE1 . 18959 1 213 . 1 1 17 17 LEU H H 1 7.771 0.020 . . . . . A 17 LEU H . 18959 1 214 . 1 1 17 17 LEU HA H 1 4.027 0.020 . . . . . A 17 LEU HA . 18959 1 215 . 1 1 17 17 LEU HB2 H 1 1.464 0.020 . . . . . A 17 LEU HB2 . 18959 1 216 . 1 1 17 17 LEU HB3 H 1 1.368 0.020 . . . . . A 17 LEU HB3 . 18959 1 217 . 1 1 17 17 LEU HG H 1 1.364 0.020 . . . . . A 17 LEU HG . 18959 1 218 . 1 1 17 17 LEU HD11 H 1 0.695 0.020 . . . . . A 17 LEU HD11 . 18959 1 219 . 1 1 17 17 LEU HD12 H 1 0.695 0.020 . . . . . A 17 LEU HD12 . 18959 1 220 . 1 1 17 17 LEU HD13 H 1 0.695 0.020 . . . . . A 17 LEU HD13 . 18959 1 221 . 1 1 17 17 LEU HD21 H 1 0.737 0.020 . . . . . A 17 LEU HD21 . 18959 1 222 . 1 1 17 17 LEU HD22 H 1 0.737 0.020 . . . . . A 17 LEU HD22 . 18959 1 223 . 1 1 17 17 LEU HD23 H 1 0.737 0.020 . . . . . A 17 LEU HD23 . 18959 1 224 . 1 1 17 17 LEU CA C 13 52.928 0.300 . . . . . A 17 LEU CA . 18959 1 225 . 1 1 17 17 LEU CB C 13 39.534 0.300 . . . . . A 17 LEU CB . 18959 1 226 . 1 1 17 17 LEU CG C 13 24.026 0.300 . . . . . A 17 LEU CG . 18959 1 227 . 1 1 17 17 LEU CD1 C 13 20.671 0.300 . . . . . A 17 LEU CD1 . 18959 1 228 . 1 1 17 17 LEU CD2 C 13 22.251 0.300 . . . . . A 17 LEU CD2 . 18959 1 229 . 1 1 17 17 LEU N N 15 121.626 0.300 . . . . . A 17 LEU N . 18959 1 230 . 1 1 18 18 LEU H H 1 7.707 0.020 . . . . . A 18 LEU H . 18959 1 231 . 1 1 18 18 LEU HA H 1 4.103 0.020 . . . . . A 18 LEU HA . 18959 1 232 . 1 1 18 18 LEU HB2 H 1 1.506 0.020 . . . . . A 18 LEU HB2 . 18959 1 233 . 1 1 18 18 LEU HB3 H 1 1.439 0.020 . . . . . A 18 LEU HB3 . 18959 1 234 . 1 1 18 18 LEU HG H 1 1.486 0.020 . . . . . A 18 LEU HG . 18959 1 235 . 1 1 18 18 LEU HD11 H 1 0.726 0.020 . . . . . A 18 LEU HD11 . 18959 1 236 . 1 1 18 18 LEU HD12 H 1 0.726 0.020 . . . . . A 18 LEU HD12 . 18959 1 237 . 1 1 18 18 LEU HD13 H 1 0.726 0.020 . . . . . A 18 LEU HD13 . 18959 1 238 . 1 1 18 18 LEU HD21 H 1 0.780 0.020 . . . . . A 18 LEU HD21 . 18959 1 239 . 1 1 18 18 LEU HD22 H 1 0.780 0.020 . . . . . A 18 LEU HD22 . 18959 1 240 . 1 1 18 18 LEU HD23 H 1 0.780 0.020 . . . . . A 18 LEU HD23 . 18959 1 241 . 1 1 18 18 LEU CA C 13 52.662 0.300 . . . . . A 18 LEU CA . 18959 1 242 . 1 1 18 18 LEU CB C 13 39.514 0.300 . . . . . A 18 LEU CB . 18959 1 243 . 1 1 18 18 LEU CG C 13 24.160 0.300 . . . . . A 18 LEU CG . 18959 1 244 . 1 1 18 18 LEU CD1 C 13 20.747 0.300 . . . . . A 18 LEU CD1 . 18959 1 245 . 1 1 18 18 LEU CD2 C 13 22.106 0.300 . . . . . A 18 LEU CD2 . 18959 1 246 . 1 1 18 18 LEU N N 15 121.161 0.300 . . . . . A 18 LEU N . 18959 1 247 . 1 1 19 19 LYS H H 1 7.906 0.020 . . . . . A 19 LYS H . 18959 1 248 . 1 1 19 19 LYS HA H 1 4.124 0.020 . . . . . A 19 LYS HA . 18959 1 249 . 1 1 19 19 LYS HB2 H 1 1.670 0.020 . . . . . A 19 LYS HB2 . 18959 1 250 . 1 1 19 19 LYS HB3 H 1 1.614 0.020 . . . . . A 19 LYS HB3 . 18959 1 251 . 1 1 19 19 LYS HG2 H 1 1.269 0.020 . . . . . A 19 LYS HG2 . 18959 1 252 . 1 1 19 19 LYS HG3 H 1 1.180 0.020 . . . . . A 19 LYS HG3 . 18959 1 253 . 1 1 19 19 LYS HD2 H 1 1.492 0.020 . . . . . A 19 LYS HD2 . 18959 1 254 . 1 1 19 19 LYS HD3 H 1 1.492 0.020 . . . . . A 19 LYS HD3 . 18959 1 255 . 1 1 19 19 LYS HE2 H 1 2.799 0.020 . . . . . A 19 LYS HE2 . 18959 1 256 . 1 1 19 19 LYS HE3 H 1 2.799 0.020 . . . . . A 19 LYS HE3 . 18959 1 257 . 1 1 19 19 LYS CA C 13 53.666 0.300 . . . . . A 19 LYS CA . 18959 1 258 . 1 1 19 19 LYS CB C 13 29.930 0.300 . . . . . A 19 LYS CB . 18959 1 259 . 1 1 19 19 LYS CG C 13 21.924 0.300 . . . . . A 19 LYS CG . 18959 1 260 . 1 1 19 19 LYS CD C 13 26.340 0.300 . . . . . A 19 LYS CD . 18959 1 261 . 1 1 19 19 LYS CE C 13 39.326 0.300 . . . . . A 19 LYS CE . 18959 1 262 . 1 1 19 19 LYS N N 15 121.494 0.300 . . . . . A 19 LYS N . 18959 1 263 . 1 1 20 20 ILE H H 1 7.918 0.020 . . . . . A 20 ILE H . 18959 1 264 . 1 1 20 20 ILE HA H 1 4.044 0.020 . . . . . A 20 ILE HA . 18959 1 265 . 1 1 20 20 ILE HB H 1 1.703 0.020 . . . . . A 20 ILE HB . 18959 1 266 . 1 1 20 20 ILE HG12 H 1 1.265 0.020 . . . . . A 20 ILE HG12 . 18959 1 267 . 1 1 20 20 ILE HG13 H 1 1.004 0.020 . . . . . A 20 ILE HG13 . 18959 1 268 . 1 1 20 20 ILE HG21 H 1 0.709 0.020 . . . . . A 20 ILE HG21 . 18959 1 269 . 1 1 20 20 ILE HG22 H 1 0.709 0.020 . . . . . A 20 ILE HG22 . 18959 1 270 . 1 1 20 20 ILE HG23 H 1 0.709 0.020 . . . . . A 20 ILE HG23 . 18959 1 271 . 1 1 20 20 ILE HD11 H 1 0.672 0.020 . . . . . A 20 ILE HD11 . 18959 1 272 . 1 1 20 20 ILE HD12 H 1 0.672 0.020 . . . . . A 20 ILE HD12 . 18959 1 273 . 1 1 20 20 ILE HD13 H 1 0.672 0.020 . . . . . A 20 ILE HD13 . 18959 1 274 . 1 1 20 20 ILE CA C 13 58.349 0.300 . . . . . A 20 ILE CA . 18959 1 275 . 1 1 20 20 ILE CB C 13 35.926 0.300 . . . . . A 20 ILE CB . 18959 1 276 . 1 1 20 20 ILE CG1 C 13 24.289 0.300 . . . . . A 20 ILE CG1 . 18959 1 277 . 1 1 20 20 ILE CG2 C 13 14.692 0.300 . . . . . A 20 ILE CG2 . 18959 1 278 . 1 1 20 20 ILE CD1 C 13 10.153 0.300 . . . . . A 20 ILE CD1 . 18959 1 279 . 1 1 20 20 ILE N N 15 121.282 0.300 . . . . . A 20 ILE N . 18959 1 280 . 1 1 21 21 SER H H 1 8.125 0.020 . . . . . A 21 SER H . 18959 1 281 . 1 1 21 21 SER HA H 1 4.341 0.020 . . . . . A 21 SER HA . 18959 1 282 . 1 1 21 21 SER HB2 H 1 3.705 0.020 . . . . . A 21 SER HB2 . 18959 1 283 . 1 1 21 21 SER HB3 H 1 3.705 0.020 . . . . . A 21 SER HB3 . 18959 1 284 . 1 1 21 21 SER CA C 13 55.333 0.300 . . . . . A 21 SER CA . 18959 1 285 . 1 1 21 21 SER CB C 13 61.220 0.300 . . . . . A 21 SER CB . 18959 1 286 . 1 1 21 21 SER N N 15 119.658 0.300 . . . . . A 21 SER N . 18959 1 287 . 1 1 22 22 ASN H H 1 8.030 0.020 . . . . . A 22 ASN H . 18959 1 288 . 1 1 22 22 ASN HA H 1 4.419 0.020 . . . . . A 22 ASN HA . 18959 1 289 . 1 1 22 22 ASN HB2 H 1 2.606 0.020 . . . . . A 22 ASN HB2 . 18959 1 290 . 1 1 22 22 ASN HB3 H 1 2.606 0.020 . . . . . A 22 ASN HB3 . 18959 1 291 . 1 1 22 22 ASN HD21 H 1 7.415 0.020 . . . . . A 22 ASN HD21 . 18959 1 292 . 1 1 22 22 ASN HD22 H 1 6.691 0.020 . . . . . A 22 ASN HD22 . 18959 1 293 . 1 1 22 22 ASN CA C 13 51.346 0.300 . . . . . A 22 ASN CA . 18959 1 294 . 1 1 22 22 ASN CB C 13 37.162 0.300 . . . . . A 22 ASN CB . 18959 1 295 . 1 1 22 22 ASN N N 15 124.885 0.300 . . . . . A 22 ASN N . 18959 1 296 . 1 1 22 22 ASN ND2 N 15 124.607 0.300 . . . . . A 22 ASN ND2 . 18959 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18959 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-15N HSQC' . . . 18959 2 4 '2D 1H-1H NOESY' . . . 18959 2 6 '2D 1H-1H TOCSY' . . . 18959 2 8 '2D 1H-13C HSQC' . . . 18959 2 10 '2D 1H-1H COSY' . . . 18959 2 12 '2D 1H-13C HSQC-TOCSY' . . . 18959 2 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 THR HA H 1 3.944 0.020 . . . . . A 1 THR HA . 18959 2 2 . 1 1 1 1 THR HB H 1 4.235 0.020 . . . . . A 1 THR HB . 18959 2 3 . 1 1 1 1 THR HG21 H 1 1.296 0.020 . . . . . A 1 THR HG21 . 18959 2 4 . 1 1 1 1 THR HG22 H 1 1.296 0.020 . . . . . A 1 THR HG22 . 18959 2 5 . 1 1 1 1 THR HG23 H 1 1.296 0.020 . . . . . A 1 THR HG23 . 18959 2 6 . 1 1 2 2 ASP H H 1 8.920 0.020 . . . . . A 2 ASP H . 18959 2 7 . 1 1 2 2 ASP HA H 1 4.675 0.020 . . . . . A 2 ASP HA . 18959 2 8 . 1 1 2 2 ASP HB2 H 1 2.819 0.020 . . . . . A 2 ASP HB2 . 18959 2 9 . 1 1 2 2 ASP HB3 H 1 2.745 0.020 . . . . . A 2 ASP HB3 . 18959 2 10 . 1 1 3 3 GLU H H 1 8.496 0.020 . . . . . A 3 GLU H . 18959 2 11 . 1 1 3 3 GLU HA H 1 4.244 0.020 . . . . . A 3 GLU HA . 18959 2 12 . 1 1 3 3 GLU HB2 H 1 2.050 0.020 . . . . . A 3 GLU HB2 . 18959 2 13 . 1 1 3 3 GLU HB3 H 1 1.960 0.020 . . . . . A 3 GLU HB3 . 18959 2 14 . 1 1 3 3 GLU HG2 H 1 2.389 0.020 . . . . . A 3 GLU HG2 . 18959 2 15 . 1 1 3 3 GLU HG3 H 1 2.389 0.020 . . . . . A 3 GLU HG3 . 18959 2 16 . 1 1 4 4 ASP H H 1 8.284 0.020 . . . . . A 4 ASP H . 18959 2 17 . 1 1 4 4 ASP HA H 1 4.560 0.020 . . . . . A 4 ASP HA . 18959 2 18 . 1 1 4 4 ASP HB2 H 1 2.740 0.020 . . . . . A 4 ASP HB2 . 18959 2 19 . 1 1 4 4 ASP HB3 H 1 2.740 0.020 . . . . . A 4 ASP HB3 . 18959 2 20 . 1 1 5 5 VAL H H 1 7.871 0.020 . . . . . A 5 VAL H . 18959 2 21 . 1 1 5 5 VAL HA H 1 3.913 0.020 . . . . . A 5 VAL HA . 18959 2 22 . 1 1 5 5 VAL HB H 1 2.098 0.020 . . . . . A 5 VAL HB . 18959 2 23 . 1 1 5 5 VAL HG11 H 1 0.921 0.020 . . . . . A 5 VAL HG11 . 18959 2 24 . 1 1 5 5 VAL HG12 H 1 0.921 0.020 . . . . . A 5 VAL HG12 . 18959 2 25 . 1 1 5 5 VAL HG13 H 1 0.921 0.020 . . . . . A 5 VAL HG13 . 18959 2 26 . 1 1 5 5 VAL HG21 H 1 0.957 0.020 . . . . . A 5 VAL HG21 . 18959 2 27 . 1 1 5 5 VAL HG22 H 1 0.957 0.020 . . . . . A 5 VAL HG22 . 18959 2 28 . 1 1 5 5 VAL HG23 H 1 0.957 0.020 . . . . . A 5 VAL HG23 . 18959 2 29 . 1 1 6 6 LYS H H 1 8.101 0.020 . . . . . A 6 LYS H . 18959 2 30 . 1 1 6 6 LYS HA H 1 4.105 0.020 . . . . . A 6 LYS HA . 18959 2 31 . 1 1 6 6 LYS HB2 H 1 1.758 0.020 . . . . . A 6 LYS HB2 . 18959 2 32 . 1 1 6 6 LYS HB3 H 1 1.758 0.020 . . . . . A 6 LYS HB3 . 18959 2 33 . 1 1 6 6 LYS HG2 H 1 1.449 0.020 . . . . . A 6 LYS HG2 . 18959 2 34 . 1 1 6 6 LYS HG3 H 1 1.351 0.020 . . . . . A 6 LYS HG3 . 18959 2 35 . 1 1 6 6 LYS HD2 H 1 1.649 0.020 . . . . . A 6 LYS HD2 . 18959 2 36 . 1 1 6 6 LYS HD3 H 1 1.649 0.020 . . . . . A 6 LYS HD3 . 18959 2 37 . 1 1 6 6 LYS HE2 H 1 2.598 0.020 . . . . . A 6 LYS HE2 . 18959 2 38 . 1 1 6 6 LYS HE3 H 1 2.598 0.020 . . . . . A 6 LYS HE3 . 18959 2 39 . 1 1 7 7 LYS H H 1 7.950 0.020 . . . . . A 7 LYS H . 18959 2 40 . 1 1 7 7 LYS HA H 1 4.144 0.020 . . . . . A 7 LYS HA . 18959 2 41 . 1 1 7 7 LYS HB2 H 1 1.648 0.020 . . . . . A 7 LYS HB2 . 18959 2 42 . 1 1 7 7 LYS HB3 H 1 1.648 0.020 . . . . . A 7 LYS HB3 . 18959 2 43 . 1 1 7 7 LYS HG2 H 1 1.371 0.020 . . . . . A 7 LYS HG2 . 18959 2 44 . 1 1 7 7 LYS HG3 H 1 1.277 0.020 . . . . . A 7 LYS HG3 . 18959 2 45 . 1 1 7 7 LYS HD2 H 1 1.498 0.020 . . . . . A 7 LYS HD2 . 18959 2 46 . 1 1 7 7 LYS HD3 H 1 1.498 0.020 . . . . . A 7 LYS HD3 . 18959 2 47 . 1 1 7 7 LYS HE2 H 1 2.947 0.020 . . . . . A 7 LYS HE2 . 18959 2 48 . 1 1 7 7 LYS HE3 H 1 2.947 0.020 . . . . . A 7 LYS HE3 . 18959 2 49 . 1 1 8 8 TRP H H 1 7.978 0.020 . . . . . A 8 TRP H . 18959 2 50 . 1 1 8 8 TRP HA H 1 4.541 0.020 . . . . . A 8 TRP HA . 18959 2 51 . 1 1 8 8 TRP HB2 H 1 3.337 0.020 . . . . . A 8 TRP HB2 . 18959 2 52 . 1 1 8 8 TRP HB3 H 1 3.298 0.020 . . . . . A 8 TRP HB3 . 18959 2 53 . 1 1 8 8 TRP HD1 H 1 7.245 0.020 . . . . . A 8 TRP HD1 . 18959 2 54 . 1 1 8 8 TRP HE1 H 1 10.107 0.020 . . . . . A 8 TRP HE1 . 18959 2 55 . 1 1 8 8 TRP HE3 H 1 7.553 0.020 . . . . . A 8 TRP HE3 . 18959 2 56 . 1 1 8 8 TRP HZ2 H 1 7.463 0.020 . . . . . A 8 TRP HZ2 . 18959 2 57 . 1 1 8 8 TRP HZ3 H 1 7.093 0.020 . . . . . A 8 TRP HZ3 . 18959 2 58 . 1 1 8 8 TRP HH2 H 1 7.189 0.020 . . . . . A 8 TRP HH2 . 18959 2 59 . 1 1 9 9 ARG H H 1 8.123 0.020 . . . . . A 9 ARG H . 18959 2 60 . 1 1 9 9 ARG HA H 1 3.981 0.020 . . . . . A 9 ARG HA . 18959 2 61 . 1 1 9 9 ARG HB2 H 1 1.792 0.020 . . . . . A 9 ARG HB2 . 18959 2 62 . 1 1 9 9 ARG HB3 H 1 1.792 0.020 . . . . . A 9 ARG HB3 . 18959 2 63 . 1 1 9 9 ARG HG2 H 1 1.620 0.020 . . . . . A 9 ARG HG2 . 18959 2 64 . 1 1 9 9 ARG HG3 H 1 1.497 0.020 . . . . . A 9 ARG HG3 . 18959 2 65 . 1 1 9 9 ARG HD2 H 1 3.132 0.020 . . . . . A 9 ARG HD2 . 18959 2 66 . 1 1 9 9 ARG HD3 H 1 3.132 0.020 . . . . . A 9 ARG HD3 . 18959 2 67 . 1 1 9 9 ARG HE H 1 7.181 0.020 . . . . . A 9 ARG HE . 18959 2 68 . 1 1 10 10 GLU H H 1 8.037 0.020 . . . . . A 10 GLU H . 18959 2 69 . 1 1 10 10 GLU HA H 1 4.149 0.020 . . . . . A 10 GLU HA . 18959 2 70 . 1 1 10 10 GLU HB2 H 1 2.075 0.020 . . . . . A 10 GLU HB2 . 18959 2 71 . 1 1 10 10 GLU HB3 H 1 2.075 0.020 . . . . . A 10 GLU HB3 . 18959 2 72 . 1 1 10 10 GLU HG2 H 1 2.444 0.020 . . . . . A 10 GLU HG2 . 18959 2 73 . 1 1 10 10 GLU HG3 H 1 2.421 0.020 . . . . . A 10 GLU HG3 . 18959 2 74 . 1 1 11 11 GLU H H 1 8.182 0.020 . . . . . A 11 GLU H . 18959 2 75 . 1 1 11 11 GLU HA H 1 4.193 0.020 . . . . . A 11 GLU HA . 18959 2 76 . 1 1 11 11 GLU HB2 H 1 2.064 0.020 . . . . . A 11 GLU HB2 . 18959 2 77 . 1 1 11 11 GLU HB3 H 1 2.064 0.020 . . . . . A 11 GLU HB3 . 18959 2 78 . 1 1 11 11 GLU HG2 H 1 2.456 0.020 . . . . . A 11 GLU HG2 . 18959 2 79 . 1 1 11 11 GLU HG3 H 1 2.420 0.020 . . . . . A 11 GLU HG3 . 18959 2 80 . 1 1 12 12 ARG H H 1 8.058 0.020 . . . . . A 12 ARG H . 18959 2 81 . 1 1 12 12 ARG HA H 1 4.115 0.020 . . . . . A 12 ARG HA . 18959 2 82 . 1 1 12 12 ARG HB2 H 1 1.743 0.020 . . . . . A 12 ARG HB2 . 18959 2 83 . 1 1 12 12 ARG HB3 H 1 1.657 0.020 . . . . . A 12 ARG HB3 . 18959 2 84 . 1 1 12 12 ARG HG2 H 1 1.486 0.020 . . . . . A 12 ARG HG2 . 18959 2 85 . 1 1 12 12 ARG HG3 H 1 1.486 0.020 . . . . . A 12 ARG HG3 . 18959 2 86 . 1 1 12 12 ARG HD2 H 1 2.978 0.020 . . . . . A 12 ARG HD2 . 18959 2 87 . 1 1 12 12 ARG HD3 H 1 2.978 0.020 . . . . . A 12 ARG HD3 . 18959 2 88 . 1 1 12 12 ARG HE H 1 7.063 0.020 . . . . . A 12 ARG HE . 18959 2 89 . 1 1 13 13 LYS H H 1 7.934 0.020 . . . . . A 13 LYS H . 18959 2 90 . 1 1 13 13 LYS HA H 1 4.130 0.020 . . . . . A 13 LYS HA . 18959 2 91 . 1 1 13 13 LYS HB2 H 1 1.815 0.020 . . . . . A 13 LYS HB2 . 18959 2 92 . 1 1 13 13 LYS HB3 H 1 1.753 0.020 . . . . . A 13 LYS HB3 . 18959 2 93 . 1 1 13 13 LYS HG2 H 1 1.443 0.020 . . . . . A 13 LYS HG2 . 18959 2 94 . 1 1 13 13 LYS HG3 H 1 1.370 0.020 . . . . . A 13 LYS HG3 . 18959 2 95 . 1 1 13 13 LYS HD2 H 1 1.618 0.020 . . . . . A 13 LYS HD2 . 18959 2 96 . 1 1 13 13 LYS HD3 H 1 1.618 0.020 . . . . . A 13 LYS HD3 . 18959 2 97 . 1 1 13 13 LYS HE2 H 1 2.947 0.020 . . . . . A 13 LYS HE2 . 18959 2 98 . 1 1 13 13 LYS HE3 H 1 2.947 0.020 . . . . . A 13 LYS HE3 . 18959 2 99 . 1 1 14 14 LYS H H 1 7.999 0.020 . . . . . A 14 LYS H . 18959 2 100 . 1 1 14 14 LYS HA H 1 4.085 0.020 . . . . . A 14 LYS HA . 18959 2 101 . 1 1 14 14 LYS HB2 H 1 1.809 0.020 . . . . . A 14 LYS HB2 . 18959 2 102 . 1 1 14 14 LYS HB3 H 1 1.724 0.020 . . . . . A 14 LYS HB3 . 18959 2 103 . 1 1 14 14 LYS HG2 H 1 1.399 0.020 . . . . . A 14 LYS HG2 . 18959 2 104 . 1 1 14 14 LYS HG3 H 1 1.399 0.020 . . . . . A 14 LYS HG3 . 18959 2 105 . 1 1 14 14 LYS HD2 H 1 1.641 0.020 . . . . . A 14 LYS HD2 . 18959 2 106 . 1 1 14 14 LYS HD3 H 1 1.641 0.020 . . . . . A 14 LYS HD3 . 18959 2 107 . 1 1 14 14 LYS HE2 H 1 2.946 0.020 . . . . . A 14 LYS HE2 . 18959 2 108 . 1 1 14 14 LYS HE3 H 1 2.946 0.020 . . . . . A 14 LYS HE3 . 18959 2 109 . 1 1 15 15 MET H H 1 8.044 0.020 . . . . . A 15 MET H . 18959 2 110 . 1 1 15 15 MET HA H 1 4.300 0.020 . . . . . A 15 MET HA . 18959 2 111 . 1 1 15 15 MET HB2 H 1 1.987 0.020 . . . . . A 15 MET HB2 . 18959 2 112 . 1 1 15 15 MET HB3 H 1 1.987 0.020 . . . . . A 15 MET HB3 . 18959 2 113 . 1 1 15 15 MET HG2 H 1 2.526 0.020 . . . . . A 15 MET HG2 . 18959 2 114 . 1 1 15 15 MET HG3 H 1 2.446 0.020 . . . . . A 15 MET HG3 . 18959 2 115 . 1 1 15 15 MET HE1 H 1 2.021 0.020 . . . . . A 15 MET HE1 . 18959 2 116 . 1 1 15 15 MET HE2 H 1 2.021 0.020 . . . . . A 15 MET HE2 . 18959 2 117 . 1 1 15 15 MET HE3 H 1 2.021 0.020 . . . . . A 15 MET HE3 . 18959 2 118 . 1 1 16 16 TRP H H 1 7.939 0.020 . . . . . A 16 TRP H . 18959 2 119 . 1 1 16 16 TRP HA H 1 4.602 0.020 . . . . . A 16 TRP HA . 18959 2 120 . 1 1 16 16 TRP HB2 H 1 3.323 0.020 . . . . . A 16 TRP HB2 . 18959 2 121 . 1 1 16 16 TRP HB3 H 1 3.271 0.020 . . . . . A 16 TRP HB3 . 18959 2 122 . 1 1 16 16 TRP HD1 H 1 7.218 0.020 . . . . . A 16 TRP HD1 . 18959 2 123 . 1 1 16 16 TRP HE1 H 1 10.133 0.020 . . . . . A 16 TRP HE1 . 18959 2 124 . 1 1 16 16 TRP HE3 H 1 7.606 0.020 . . . . . A 16 TRP HE3 . 18959 2 125 . 1 1 16 16 TRP HZ2 H 1 7.477 0.020 . . . . . A 16 TRP HZ2 . 18959 2 126 . 1 1 16 16 TRP HZ3 H 1 7.130 0.020 . . . . . A 16 TRP HZ3 . 18959 2 127 . 1 1 16 16 TRP HH2 H 1 7.210 0.020 . . . . . A 16 TRP HH2 . 18959 2 128 . 1 1 17 17 LEU H H 1 7.829 0.020 . . . . . A 17 LEU H . 18959 2 129 . 1 1 17 17 LEU HA H 1 4.176 0.020 . . . . . A 17 LEU HA . 18959 2 130 . 1 1 17 17 LEU HB2 H 1 1.561 0.020 . . . . . A 17 LEU HB2 . 18959 2 131 . 1 1 17 17 LEU HB3 H 1 1.505 0.020 . . . . . A 17 LEU HB3 . 18959 2 132 . 1 1 17 17 LEU HG H 1 1.459 0.020 . . . . . A 17 LEU HG . 18959 2 133 . 1 1 17 17 LEU HD11 H 1 0.814 0.020 . . . . . A 17 LEU HD11 . 18959 2 134 . 1 1 17 17 LEU HD12 H 1 0.814 0.020 . . . . . A 17 LEU HD12 . 18959 2 135 . 1 1 17 17 LEU HD13 H 1 0.814 0.020 . . . . . A 17 LEU HD13 . 18959 2 136 . 1 1 17 17 LEU HD21 H 1 0.857 0.020 . . . . . A 17 LEU HD21 . 18959 2 137 . 1 1 17 17 LEU HD22 H 1 0.857 0.020 . . . . . A 17 LEU HD22 . 18959 2 138 . 1 1 17 17 LEU HD23 H 1 0.857 0.020 . . . . . A 17 LEU HD23 . 18959 2 139 . 1 1 18 18 LEU H H 1 7.798 0.020 . . . . . A 18 LEU H . 18959 2 140 . 1 1 18 18 LEU HA H 1 4.242 0.020 . . . . . A 18 LEU HA . 18959 2 141 . 1 1 18 18 LEU HB2 H 1 1.621 0.020 . . . . . A 18 LEU HB2 . 18959 2 142 . 1 1 18 18 LEU HB3 H 1 1.579 0.020 . . . . . A 18 LEU HB3 . 18959 2 143 . 1 1 18 18 LEU HG H 1 1.621 0.020 . . . . . A 18 LEU HG . 18959 2 144 . 1 1 18 18 LEU HD11 H 1 0.852 0.020 . . . . . A 18 LEU HD11 . 18959 2 145 . 1 1 18 18 LEU HD12 H 1 0.852 0.020 . . . . . A 18 LEU HD12 . 18959 2 146 . 1 1 18 18 LEU HD13 H 1 0.852 0.020 . . . . . A 18 LEU HD13 . 18959 2 147 . 1 1 18 18 LEU HD21 H 1 0.905 0.020 . . . . . A 18 LEU HD21 . 18959 2 148 . 1 1 18 18 LEU HD22 H 1 0.905 0.020 . . . . . A 18 LEU HD22 . 18959 2 149 . 1 1 18 18 LEU HD23 H 1 0.905 0.020 . . . . . A 18 LEU HD23 . 18959 2 150 . 1 1 19 19 LYS H H 1 7.998 0.020 . . . . . A 19 LYS H . 18959 2 151 . 1 1 19 19 LYS HA H 1 4.275 0.020 . . . . . A 19 LYS HA . 18959 2 152 . 1 1 20 20 ILE H H 1 7.985 0.020 . . . . . A 20 ILE H . 18959 2 153 . 1 1 20 20 ILE HA H 1 4.188 0.020 . . . . . A 20 ILE HA . 18959 2 154 . 1 1 20 20 ILE HB H 1 1.836 0.020 . . . . . A 20 ILE HB . 18959 2 155 . 1 1 20 20 ILE HG12 H 1 1.404 0.020 . . . . . A 20 ILE HG12 . 18959 2 156 . 1 1 20 20 ILE HG13 H 1 1.136 0.020 . . . . . A 20 ILE HG13 . 18959 2 157 . 1 1 20 20 ILE HG21 H 1 0.850 0.020 . . . . . A 20 ILE HG21 . 18959 2 158 . 1 1 20 20 ILE HG22 H 1 0.850 0.020 . . . . . A 20 ILE HG22 . 18959 2 159 . 1 1 20 20 ILE HG23 H 1 0.850 0.020 . . . . . A 20 ILE HG23 . 18959 2 160 . 1 1 20 20 ILE HD11 H 1 0.814 0.020 . . . . . A 20 ILE HD11 . 18959 2 161 . 1 1 20 20 ILE HD12 H 1 0.814 0.020 . . . . . A 20 ILE HD12 . 18959 2 162 . 1 1 20 20 ILE HD13 H 1 0.814 0.020 . . . . . A 20 ILE HD13 . 18959 2 163 . 1 1 21 21 SER H H 1 8.191 0.020 . . . . . A 21 SER H . 18959 2 164 . 1 1 21 21 SER HA H 1 4.479 0.020 . . . . . A 21 SER HA . 18959 2 165 . 1 1 21 21 SER HB2 H 1 3.831 0.020 . . . . . A 21 SER HB2 . 18959 2 166 . 1 1 21 21 SER HB3 H 1 3.831 0.020 . . . . . A 21 SER HB3 . 18959 2 167 . 1 1 22 22 ASN H H 1 8.094 0.020 . . . . . A 22 ASN H . 18959 2 168 . 1 1 22 22 ASN HA H 1 4.540 0.020 . . . . . A 22 ASN HA . 18959 2 169 . 1 1 22 22 ASN HB2 H 1 2.708 0.020 . . . . . A 22 ASN HB2 . 18959 2 170 . 1 1 22 22 ASN HB3 H 1 2.708 0.020 . . . . . A 22 ASN HB3 . 18959 2 171 . 1 1 22 22 ASN HD21 H 1 7.475 0.020 . . . . . A 22 ASN HD21 . 18959 2 172 . 1 1 22 22 ASN HD22 H 1 6.764 0.020 . . . . . A 22 ASN HD22 . 18959 2 stop_ save_