################################### # 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 25066 _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' . . . 25066 1 2 '2D 1H-1H TOCSY' . . . 25066 1 5 '3D 1H-15N TOCSY' . . . 25066 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 1 $CARA . . 25066 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 4 4 THR H H 1 7.699 0.020 . 1 . . . A 389 THR H . 25066 1 2 . 1 1 4 4 THR HA H 1 3.996 0.020 . 1 . . . A 389 THR HA . 25066 1 3 . 1 1 4 4 THR HB H 1 3.815 0.020 . 1 . . . A 389 THR HB . 25066 1 4 . 1 1 4 4 THR HG21 H 1 0.890 0.020 . 1 . . . A 389 THR HG2 . 25066 1 5 . 1 1 4 4 THR HG22 H 1 0.890 0.020 . 1 . . . A 389 THR HG2 . 25066 1 6 . 1 1 4 4 THR HG23 H 1 0.890 0.020 . 1 . . . A 389 THR HG2 . 25066 1 7 . 1 1 4 4 THR N N 15 113.481 0.3 . 1 . . . A 389 THR N . 25066 1 8 . 1 1 5 5 PHE H H 1 8.034 0.020 . 1 . . . A 390 PHE H . 25066 1 9 . 1 1 5 5 PHE HA H 1 4.887 0.020 . 1 . . . A 390 PHE HA . 25066 1 10 . 1 1 5 5 PHE HB2 H 1 3.009 0.020 . 2 . . . A 390 PHE HB2 . 25066 1 11 . 1 1 5 5 PHE HB3 H 1 2.379 0.020 . 2 . . . A 390 PHE HB3 . 25066 1 12 . 1 1 5 5 PHE HD1 H 1 7.120 0.020 . 1 . . . A 390 PHE HD1 . 25066 1 13 . 1 1 5 5 PHE HD2 H 1 7.120 0.020 . 1 . . . A 390 PHE HD2 . 25066 1 14 . 1 1 5 5 PHE HE1 H 1 7.009 0.020 . 1 . . . A 390 PHE HE1 . 25066 1 15 . 1 1 5 5 PHE HE2 H 1 7.009 0.020 . 1 . . . A 390 PHE HE2 . 25066 1 16 . 1 1 5 5 PHE HZ H 1 6.925 0.020 . 1 . . . A 390 PHE HZ . 25066 1 17 . 1 1 5 5 PHE N N 15 121.531 0.3 . 1 . . . A 390 PHE N . 25066 1 18 . 1 1 6 6 PRO HA H 1 4.375 0.020 . 1 . . . A 391 PRO HA . 25066 1 19 . 1 1 6 6 PRO HB2 H 1 2.434 0.020 . 2 . . . A 391 PRO HB2 . 25066 1 20 . 1 1 6 6 PRO HB3 H 1 2.175 0.020 . 2 . . . A 391 PRO HB3 . 25066 1 21 . 1 1 6 6 PRO HG2 H 1 2.021 0.020 . 2 . . . A 391 PRO HG2 . 25066 1 22 . 1 1 6 6 PRO HG3 H 1 1.954 0.020 . 2 . . . A 391 PRO HG3 . 25066 1 23 . 1 1 6 6 PRO HD2 H 1 3.614 0.020 . 2 . . . A 391 PRO HD2 . 25066 1 24 . 1 1 6 6 PRO HD3 H 1 4.035 0.020 . 2 . . . A 391 PRO HD3 . 25066 1 25 . 1 1 7 7 GLU H H 1 8.967 0.020 . 1 . . . A 392 GLU H . 25066 1 26 . 1 1 7 7 GLU HA H 1 3.928 0.020 . 1 . . . A 392 GLU HA . 25066 1 27 . 1 1 7 7 GLU HB2 H 1 1.996 0.020 . 2 . . . A 392 GLU HB2 . 25066 1 28 . 1 1 7 7 GLU HB3 H 1 1.884 0.020 . 2 . . . A 392 GLU HB3 . 25066 1 29 . 1 1 7 7 GLU HG2 H 1 2.310 0.020 . 1 . . . A 392 GLU HG2 . 25066 1 30 . 1 1 7 7 GLU HG3 H 1 2.310 0.020 . 1 . . . A 392 GLU HG3 . 25066 1 31 . 1 1 7 7 GLU N N 15 126.390 0.3 . 1 . . . A 392 GLU N . 25066 1 32 . 1 1 8 8 GLN H H 1 9.046 0.020 . 1 . . . A 393 GLN H . 25066 1 33 . 1 1 8 8 GLN HA H 1 3.995 0.020 . 1 . . . A 393 GLN HA . 25066 1 34 . 1 1 8 8 GLN HB2 H 1 1.929 0.020 . 2 . . . A 393 GLN HB2 . 25066 1 35 . 1 1 8 8 GLN HB3 H 1 2.019 0.020 . 2 . . . A 393 GLN HB3 . 25066 1 36 . 1 1 8 8 GLN HG2 H 1 2.356 0.020 . 1 . . . A 393 GLN HG2 . 25066 1 37 . 1 1 8 8 GLN HG3 H 1 2.356 0.020 . 1 . . . A 393 GLN HG3 . 25066 1 38 . 1 1 8 8 GLN HE21 H 1 7.475 0.020 . 1 . . . A 393 GLN HE21 . 25066 1 39 . 1 1 8 8 GLN HE22 H 1 6.831 0.020 . 1 . . . A 393 GLN HE22 . 25066 1 40 . 1 1 8 8 GLN N N 15 116.282 0.3 . 1 . . . A 393 GLN N . 25066 1 41 . 1 1 8 8 GLN NE2 N 15 111.717 0.3 . 1 . . . A 393 GLN NE2 . 25066 1 42 . 1 1 9 9 THR H H 1 7.072 0.020 . 1 . . . A 394 THR H . 25066 1 43 . 1 1 9 9 THR HA H 1 4.126 0.020 . 1 . . . A 394 THR HA . 25066 1 44 . 1 1 9 9 THR HB H 1 3.883 0.020 . 1 . . . A 394 THR HB . 25066 1 45 . 1 1 9 9 THR HG21 H 1 1.091 0.020 . 1 . . . A 394 THR HG2 . 25066 1 46 . 1 1 9 9 THR HG22 H 1 1.091 0.020 . 1 . . . A 394 THR HG2 . 25066 1 47 . 1 1 9 9 THR HG23 H 1 1.091 0.020 . 1 . . . A 394 THR HG2 . 25066 1 48 . 1 1 9 9 THR N N 15 116.775 0.3 . 1 . . . A 394 THR N . 25066 1 49 . 1 1 10 10 ILE H H 1 7.342 0.020 . 1 . . . A 395 ILE H . 25066 1 50 . 1 1 10 10 ILE HA H 1 3.276 0.020 . 1 . . . A 395 ILE HA . 25066 1 51 . 1 1 10 10 ILE HB H 1 1.772 0.020 . 1 . . . A 395 ILE HB . 25066 1 52 . 1 1 10 10 ILE HG12 H 1 1.456 0.020 . 1 . . . A 395 ILE HG12 . 25066 1 53 . 1 1 10 10 ILE HG13 H 1 1.456 0.020 . 1 . . . A 395 ILE HG13 . 25066 1 54 . 1 1 10 10 ILE HG21 H 1 0.761 0.020 . 1 . . . A 395 ILE HG2 . 25066 1 55 . 1 1 10 10 ILE HG22 H 1 0.761 0.020 . 1 . . . A 395 ILE HG2 . 25066 1 56 . 1 1 10 10 ILE HG23 H 1 0.761 0.020 . 1 . . . A 395 ILE HG2 . 25066 1 57 . 1 1 10 10 ILE HD11 H 1 0.508 0.020 . 1 . . . A 395 ILE HD1 . 25066 1 58 . 1 1 10 10 ILE HD12 H 1 0.508 0.020 . 1 . . . A 395 ILE HD1 . 25066 1 59 . 1 1 10 10 ILE HD13 H 1 0.508 0.020 . 1 . . . A 395 ILE HD1 . 25066 1 60 . 1 1 10 10 ILE N N 15 120.842 0.3 . 1 . . . A 395 ILE N . 25066 1 61 . 1 1 11 11 LYS H H 1 8.586 0.020 . 1 . . . A 396 LYS H . 25066 1 62 . 1 1 11 11 LYS HA H 1 3.906 0.020 . 1 . . . A 396 LYS HA . 25066 1 63 . 1 1 11 11 LYS HB2 H 1 1.804 0.020 . 1 . . . A 396 LYS HB2 . 25066 1 64 . 1 1 11 11 LYS HB3 H 1 1.804 0.020 . 1 . . . A 396 LYS HB3 . 25066 1 65 . 1 1 11 11 LYS HG2 H 1 1.383 0.020 . 1 . . . A 396 LYS HG2 . 25066 1 66 . 1 1 11 11 LYS HG3 H 1 1.383 0.020 . 1 . . . A 396 LYS HG3 . 25066 1 67 . 1 1 11 11 LYS HD2 H 1 1.526 0.020 . 2 . . . A 396 LYS HD2 . 25066 1 68 . 1 1 11 11 LYS HD3 H 1 1.697 0.020 . 2 . . . A 396 LYS HD3 . 25066 1 69 . 1 1 11 11 LYS HE2 H 1 2.932 0.020 . 1 . . . A 396 LYS HE2 . 25066 1 70 . 1 1 11 11 LYS HE3 H 1 2.932 0.020 . 1 . . . A 396 LYS HE3 . 25066 1 71 . 1 1 11 11 LYS N N 15 119.216 0.3 . 1 . . . A 396 LYS N . 25066 1 72 . 1 1 12 12 GLN H H 1 7.589 0.020 . 1 . . . A 397 GLN H . 25066 1 73 . 1 1 12 12 GLN HA H 1 3.973 0.020 . 1 . . . A 397 GLN HA . 25066 1 74 . 1 1 12 12 GLN HB2 H 1 2.176 0.020 . 2 . . . A 397 GLN HB2 . 25066 1 75 . 1 1 12 12 GLN HB3 H 1 2.087 0.020 . 2 . . . A 397 GLN HB3 . 25066 1 76 . 1 1 12 12 GLN HG2 H 1 2.469 0.020 . 2 . . . A 397 GLN HG2 . 25066 1 77 . 1 1 12 12 GLN HG3 H 1 2.279 0.020 . 2 . . . A 397 GLN HG3 . 25066 1 78 . 1 1 12 12 GLN HE21 H 1 7.298 0.020 . 1 . . . A 397 GLN HE21 . 25066 1 79 . 1 1 12 12 GLN HE22 H 1 6.679 0.020 . 1 . . . A 397 GLN HE22 . 25066 1 80 . 1 1 12 12 GLN N N 15 117.046 0.3 . 1 . . . A 397 GLN N . 25066 1 81 . 1 1 12 12 GLN NE2 N 15 110.124 0.3 . 1 . . . A 397 GLN NE2 . 25066 1 82 . 1 1 13 13 LEU H H 1 7.219 0.020 . 1 . . . A 398 LEU H . 25066 1 83 . 1 1 13 13 LEU HA H 1 4.197 0.020 . 1 . . . A 398 LEU HA . 25066 1 84 . 1 1 13 13 LEU HB2 H 1 1.839 0.020 . 2 . . . A 398 LEU HB2 . 25066 1 85 . 1 1 13 13 LEU HB3 H 1 1.725 0.020 . 2 . . . A 398 LEU HB3 . 25066 1 86 . 1 1 13 13 LEU HG H 1 1.054 0.020 . 1 . . . A 398 LEU HG . 25066 1 87 . 1 1 13 13 LEU HD11 H 1 0.627 0.020 . 1 . . . A 398 LEU HD1 . 25066 1 88 . 1 1 13 13 LEU HD12 H 1 0.627 0.020 . 1 . . . A 398 LEU HD1 . 25066 1 89 . 1 1 13 13 LEU HD13 H 1 0.627 0.020 . 1 . . . A 398 LEU HD1 . 25066 1 90 . 1 1 13 13 LEU HD21 H 1 0.740 0.020 . 1 . . . A 398 LEU HD2 . 25066 1 91 . 1 1 13 13 LEU HD22 H 1 0.740 0.020 . 1 . . . A 398 LEU HD2 . 25066 1 92 . 1 1 13 13 LEU HD23 H 1 0.740 0.020 . 1 . . . A 398 LEU HD2 . 25066 1 93 . 1 1 13 13 LEU N N 15 117.234 0.3 . 1 . . . A 398 LEU N . 25066 1 94 . 1 1 14 14 MET H H 1 8.777 0.020 . 1 . . . A 399 MET H . 25066 1 95 . 1 1 14 14 MET HA H 1 4.468 0.020 . 1 . . . A 399 MET HA . 25066 1 96 . 1 1 14 14 MET HB2 H 1 2.311 0.020 . 2 . . . A 399 MET HB2 . 25066 1 97 . 1 1 14 14 MET HB3 H 1 2.109 0.020 . 2 . . . A 399 MET HB3 . 25066 1 98 . 1 1 14 14 MET HG2 H 1 2.603 0.020 . 2 . . . A 399 MET HG2 . 25066 1 99 . 1 1 14 14 MET HG3 H 1 2.423 0.020 . 2 . . . A 399 MET HG3 . 25066 1 100 . 1 1 14 14 MET HE1 H 1 0.777 0.020 . 1 . . . A 399 MET HE . 25066 1 101 . 1 1 14 14 MET HE2 H 1 0.777 0.020 . 1 . . . A 399 MET HE . 25066 1 102 . 1 1 14 14 MET HE3 H 1 0.777 0.020 . 1 . . . A 399 MET HE . 25066 1 103 . 1 1 14 14 MET N N 15 120.717 0.3 . 1 . . . A 399 MET N . 25066 1 104 . 1 1 15 15 ASP H H 1 8.542 0.020 . 1 . . . A 400 ASP H . 25066 1 105 . 1 1 15 15 ASP HA H 1 4.398 0.020 . 1 . . . A 400 ASP HA . 25066 1 106 . 1 1 15 15 ASP HB2 H 1 2.759 0.020 . 2 . . . A 400 ASP HB2 . 25066 1 107 . 1 1 15 15 ASP HB3 H 1 2.625 0.020 . 2 . . . A 400 ASP HB3 . 25066 1 108 . 1 1 15 15 ASP N N 15 119.445 0.3 . 1 . . . A 400 ASP N . 25066 1 109 . 1 1 16 16 LEU H H 1 7.398 0.020 . 1 . . . A 401 LEU H . 25066 1 110 . 1 1 16 16 LEU HA H 1 4.265 0.020 . 1 . . . A 401 LEU HA . 25066 1 111 . 1 1 16 16 LEU HB2 H 1 2.334 0.020 . 2 . . . A 401 LEU HB2 . 25066 1 112 . 1 1 16 16 LEU HB3 H 1 2.063 0.020 . 2 . . . A 401 LEU HB3 . 25066 1 113 . 1 1 16 16 LEU HG H 1 1.750 0.020 . 1 . . . A 401 LEU HG . 25066 1 114 . 1 1 16 16 LEU HD11 H 1 0.941 0.020 . 1 . . . A 401 LEU HD1 . 25066 1 115 . 1 1 16 16 LEU HD12 H 1 0.941 0.020 . 1 . . . A 401 LEU HD1 . 25066 1 116 . 1 1 16 16 LEU HD13 H 1 0.941 0.020 . 1 . . . A 401 LEU HD1 . 25066 1 117 . 1 1 16 16 LEU HD21 H 1 1.075 0.020 . 1 . . . A 401 LEU HD2 . 25066 1 118 . 1 1 16 16 LEU HD22 H 1 1.075 0.020 . 1 . . . A 401 LEU HD2 . 25066 1 119 . 1 1 16 16 LEU HD23 H 1 1.075 0.020 . 1 . . . A 401 LEU HD2 . 25066 1 120 . 1 1 16 16 LEU N N 15 118.590 0.3 . 1 . . . A 401 LEU N . 25066 1 121 . 1 1 17 17 GLY H H 1 8.261 0.020 . 1 . . . A 402 GLY H . 25066 1 122 . 1 1 17 17 GLY HA2 H 1 3.870 0.020 . 2 . . . A 402 GLY HA2 . 25066 1 123 . 1 1 17 17 GLY HA3 H 1 3.479 0.020 . 2 . . . A 402 GLY HA3 . 25066 1 124 . 1 1 17 17 GLY N N 15 105.555 0.3 . 1 . . . A 402 GLY N . 25066 1 125 . 1 1 18 18 PHE H H 1 7.298 0.020 . 1 . . . A 403 PHE H . 25066 1 126 . 1 1 18 18 PHE HA H 1 4.894 0.020 . 1 . . . A 403 PHE HA . 25066 1 127 . 1 1 18 18 PHE HB2 H 1 2.802 0.020 . 2 . . . A 403 PHE HB2 . 25066 1 128 . 1 1 18 18 PHE HB3 H 1 2.198 0.020 . 2 . . . A 403 PHE HB3 . 25066 1 129 . 1 1 18 18 PHE HD1 H 1 7.033 0.020 . 1 . . . A 403 PHE HD1 . 25066 1 130 . 1 1 18 18 PHE HD2 H 1 7.033 0.020 . 1 . . . A 403 PHE HD2 . 25066 1 131 . 1 1 18 18 PHE HE1 H 1 6.715 0.020 . 1 . . . A 403 PHE HE1 . 25066 1 132 . 1 1 18 18 PHE HE2 H 1 6.715 0.020 . 1 . . . A 403 PHE HE2 . 25066 1 133 . 1 1 18 18 PHE HZ H 1 6.151 0.020 . 1 . . . A 403 PHE HZ . 25066 1 134 . 1 1 18 18 PHE N N 15 117.881 0.3 . 1 . . . A 403 PHE N . 25066 1 135 . 1 1 19 19 PRO HA H 1 4.557 0.020 . 1 . . . A 404 PRO HA . 25066 1 136 . 1 1 19 19 PRO HB2 H 1 2.332 0.020 . 2 . . . A 404 PRO HB2 . 25066 1 137 . 1 1 19 19 PRO HB3 H 1 2.144 0.020 . 2 . . . A 404 PRO HB3 . 25066 1 138 . 1 1 19 19 PRO HG2 H 1 2.042 0.020 . 1 . . . A 404 PRO HG2 . 25066 1 139 . 1 1 19 19 PRO HG3 H 1 2.042 0.020 . 1 . . . A 404 PRO HG3 . 25066 1 140 . 1 1 19 19 PRO HD2 H 1 3.735 0.020 . 2 . . . A 404 PRO HD2 . 25066 1 141 . 1 1 19 19 PRO HD3 H 1 3.896 0.020 . 2 . . . A 404 PRO HD3 . 25066 1 142 . 1 1 20 20 ARG H H 1 8.874 0.020 . 1 . . . A 405 ARG H . 25066 1 143 . 1 1 20 20 ARG HA H 1 3.565 0.020 . 1 . . . A 405 ARG HA . 25066 1 144 . 1 1 20 20 ARG HB2 H 1 1.635 0.020 . 2 . . . A 405 ARG HB2 . 25066 1 145 . 1 1 20 20 ARG HB3 H 1 1.929 0.020 . 2 . . . A 405 ARG HB3 . 25066 1 146 . 1 1 20 20 ARG HG2 H 1 1.377 0.020 . 2 . . . A 405 ARG HG2 . 25066 1 147 . 1 1 20 20 ARG HG3 H 1 1.447 0.020 . 2 . . . A 405 ARG HG3 . 25066 1 148 . 1 1 20 20 ARG HD2 H 1 3.131 0.020 . 2 . . . A 405 ARG HD2 . 25066 1 149 . 1 1 20 20 ARG HD3 H 1 3.047 0.020 . 2 . . . A 405 ARG HD3 . 25066 1 150 . 1 1 20 20 ARG HE H 1 7.253 0.020 . 1 . . . A 405 ARG HE . 25066 1 151 . 1 1 20 20 ARG N N 15 121.656 0.3 . 1 . . . A 405 ARG N . 25066 1 152 . 1 1 21 21 ASP H H 1 8.723 0.020 . 1 . . . A 406 ASP H . 25066 1 153 . 1 1 21 21 ASP HA H 1 4.176 0.020 . 1 . . . A 406 ASP HA . 25066 1 154 . 1 1 21 21 ASP HB2 H 1 2.536 0.020 . 1 . . . A 406 ASP HB2 . 25066 1 155 . 1 1 21 21 ASP HB3 H 1 2.536 0.020 . 1 . . . A 406 ASP HB3 . 25066 1 156 . 1 1 21 21 ASP N N 15 114.415 0.3 . 1 . . . A 406 ASP N . 25066 1 157 . 1 1 22 22 ALA H H 1 6.960 0.020 . 1 . . . A 407 ALA H . 25066 1 158 . 1 1 22 22 ALA HA H 1 3.995 0.020 . 1 . . . A 407 ALA HA . 25066 1 159 . 1 1 22 22 ALA HB1 H 1 1.389 0.020 . 1 . . . A 407 ALA HB . 25066 1 160 . 1 1 22 22 ALA HB2 H 1 1.389 0.020 . 1 . . . A 407 ALA HB . 25066 1 161 . 1 1 22 22 ALA HB3 H 1 1.389 0.020 . 1 . . . A 407 ALA HB . 25066 1 162 . 1 1 22 22 ALA N N 15 121.426 0.3 . 1 . . . A 407 ALA N . 25066 1 163 . 1 1 23 23 VAL H H 1 7.756 0.020 . 1 . . . A 408 VAL H . 25066 1 164 . 1 1 23 23 VAL HA H 1 3.277 0.020 . 1 . . . A 408 VAL HA . 25066 1 165 . 1 1 23 23 VAL HB H 1 2.151 0.020 . 1 . . . A 408 VAL HB . 25066 1 166 . 1 1 23 23 VAL HG11 H 1 0.783 0.020 . 1 . . . A 408 VAL HG1 . 25066 1 167 . 1 1 23 23 VAL HG12 H 1 0.783 0.020 . 1 . . . A 408 VAL HG1 . 25066 1 168 . 1 1 23 23 VAL HG13 H 1 0.783 0.020 . 1 . . . A 408 VAL HG1 . 25066 1 169 . 1 1 23 23 VAL HG21 H 1 0.898 0.020 . 1 . . . A 408 VAL HG2 . 25066 1 170 . 1 1 23 23 VAL HG22 H 1 0.898 0.020 . 1 . . . A 408 VAL HG2 . 25066 1 171 . 1 1 23 23 VAL HG23 H 1 0.898 0.020 . 1 . . . A 408 VAL HG2 . 25066 1 172 . 1 1 23 23 VAL N N 15 119.445 0.3 . 1 . . . A 408 VAL N . 25066 1 173 . 1 1 24 24 VAL H H 1 8.520 0.020 . 1 . . . A 409 VAL H . 25066 1 174 . 1 1 24 24 VAL HA H 1 3.300 0.020 . 1 . . . A 409 VAL HA . 25066 1 175 . 1 1 24 24 VAL HB H 1 2.038 0.020 . 1 . . . A 409 VAL HB . 25066 1 176 . 1 1 24 24 VAL HG11 H 1 1.010 0.020 . 1 . . . A 409 VAL HG1 . 25066 1 177 . 1 1 24 24 VAL HG12 H 1 1.010 0.020 . 1 . . . A 409 VAL HG1 . 25066 1 178 . 1 1 24 24 VAL HG13 H 1 1.010 0.020 . 1 . . . A 409 VAL HG1 . 25066 1 179 . 1 1 24 24 VAL HG21 H 1 1.010 0.020 . 1 . . . A 409 VAL HG2 . 25066 1 180 . 1 1 24 24 VAL HG22 H 1 1.010 0.020 . 1 . . . A 409 VAL HG2 . 25066 1 181 . 1 1 24 24 VAL HG23 H 1 1.010 0.020 . 1 . . . A 409 VAL HG2 . 25066 1 182 . 1 1 24 24 VAL N N 15 118.736 0.3 . 1 . . . A 409 VAL N . 25066 1 183 . 1 1 25 25 LYS H H 1 7.488 0.020 . 1 . . . A 410 LYS H . 25066 1 184 . 1 1 25 25 LYS HA H 1 3.815 0.020 . 1 . . . A 410 LYS HA . 25066 1 185 . 1 1 25 25 LYS HB2 H 1 1.766 0.020 . 1 . . . A 410 LYS HB2 . 25066 1 186 . 1 1 25 25 LYS HB3 H 1 1.766 0.020 . 1 . . . A 410 LYS HB3 . 25066 1 187 . 1 1 25 25 LYS HG2 H 1 1.461 0.020 . 2 . . . A 410 LYS HG2 . 25066 1 188 . 1 1 25 25 LYS HG3 H 1 1.186 0.020 . 2 . . . A 410 LYS HG3 . 25066 1 189 . 1 1 25 25 LYS HD2 H 1 1.561 0.020 . 1 . . . A 410 LYS HD2 . 25066 1 190 . 1 1 25 25 LYS HE2 H 1 2.852 0.020 . 1 . . . A 410 LYS HE2 . 25066 1 191 . 1 1 25 25 LYS N N 15 118.632 0.3 . 1 . . . A 410 LYS N . 25066 1 192 . 1 1 26 26 ALA H H 1 7.702 0.020 . 1 . . . A 411 ALA H . 25066 1 193 . 1 1 26 26 ALA HA H 1 3.928 0.020 . 1 . . . A 411 ALA HA . 25066 1 194 . 1 1 26 26 ALA HB1 H 1 1.189 0.020 . 1 . . . A 411 ALA HB . 25066 1 195 . 1 1 26 26 ALA HB2 H 1 1.189 0.020 . 1 . . . A 411 ALA HB . 25066 1 196 . 1 1 26 26 ALA HB3 H 1 1.189 0.020 . 1 . . . A 411 ALA HB . 25066 1 197 . 1 1 26 26 ALA N N 15 121.697 0.3 . 1 . . . A 411 ALA N . 25066 1 198 . 1 1 27 27 LEU H H 1 8.094 0.020 . 1 . . . A 412 LEU H . 25066 1 199 . 1 1 27 27 LEU HA H 1 3.523 0.020 . 1 . . . A 412 LEU HA . 25066 1 200 . 1 1 27 27 LEU HB2 H 1 1.009 0.020 . 1 . . . A 412 LEU HB2 . 25066 1 201 . 1 1 27 27 LEU HB3 H 1 1.009 0.020 . 1 . . . A 412 LEU HB3 . 25066 1 202 . 1 1 27 27 LEU HG H 1 0.155 0.020 . 1 . . . A 412 LEU HG . 25066 1 203 . 1 1 27 27 LEU HD11 H 1 0.020 0.020 . 1 . . . A 412 LEU HD1 . 25066 1 204 . 1 1 27 27 LEU HD12 H 1 0.020 0.020 . 1 . . . A 412 LEU HD1 . 25066 1 205 . 1 1 27 27 LEU HD13 H 1 0.020 0.020 . 1 . . . A 412 LEU HD1 . 25066 1 206 . 1 1 27 27 LEU HD21 H 1 -0.497 0.020 . 1 . . . A 412 LEU HD2 . 25066 1 207 . 1 1 27 27 LEU HD22 H 1 -0.497 0.020 . 1 . . . A 412 LEU HD2 . 25066 1 208 . 1 1 27 27 LEU HD23 H 1 -0.497 0.020 . 1 . . . A 412 LEU HD2 . 25066 1 209 . 1 1 27 27 LEU N N 15 117.308 0.3 . 1 . . . A 412 LEU N . 25066 1 210 . 1 1 28 28 LYS H H 1 8.206 0.020 . 1 . . . A 413 LYS H . 25066 1 211 . 1 1 28 28 LYS HA H 1 4.129 0.020 . 1 . . . A 413 LYS HA . 25066 1 212 . 1 1 28 28 LYS HB2 H 1 1.950 0.020 . 1 . . . A 413 LYS HB2 . 25066 1 213 . 1 1 28 28 LYS HB3 H 1 1.950 0.020 . 1 . . . A 413 LYS HB3 . 25066 1 214 . 1 1 28 28 LYS HG2 H 1 1.492 0.020 . 1 . . . A 413 LYS HG2 . 25066 1 215 . 1 1 28 28 LYS HG3 H 1 1.492 0.020 . 1 . . . A 413 LYS HG3 . 25066 1 216 . 1 1 28 28 LYS HD2 H 1 1.750 0.020 . 1 . . . A 413 LYS HD2 . 25066 1 217 . 1 1 28 28 LYS HD3 H 1 1.750 0.020 . 1 . . . A 413 LYS HD3 . 25066 1 218 . 1 1 28 28 LYS N N 15 119.362 0.3 . 1 . . . A 413 LYS N . 25066 1 219 . 1 1 29 29 GLN H H 1 7.701 0.020 . 1 . . . A 414 GLN H . 25066 1 220 . 1 1 29 29 GLN HA H 1 4.018 0.020 . 1 . . . A 414 GLN HA . 25066 1 221 . 1 1 29 29 GLN HB2 H 1 2.153 0.020 . 2 . . . A 414 GLN HB2 . 25066 1 222 . 1 1 29 29 GLN HB3 H 1 1.997 0.020 . 2 . . . A 414 GLN HB3 . 25066 1 223 . 1 1 29 29 GLN HG2 H 1 2.376 0.020 . 2 . . . A 414 GLN HG2 . 25066 1 224 . 1 1 29 29 GLN HG3 H 1 2.265 0.020 . 2 . . . A 414 GLN HG3 . 25066 1 225 . 1 1 29 29 GLN HE21 H 1 7.253 0.020 . 1 . . . A 414 GLN HE21 . 25066 1 226 . 1 1 29 29 GLN HE22 H 1 6.771 0.020 . 1 . . . A 414 GLN HE22 . 25066 1 227 . 1 1 29 29 GLN N N 15 118.652 0.3 . 1 . . . A 414 GLN N . 25066 1 228 . 1 1 29 29 GLN NE2 N 15 111.333 0.3 . 1 . . . A 414 GLN NE2 . 25066 1 229 . 1 1 30 30 THR H H 1 7.668 0.020 . 1 . . . A 415 THR H . 25066 1 230 . 1 1 30 30 THR HA H 1 4.467 0.020 . 1 . . . A 415 THR HA . 25066 1 231 . 1 1 30 30 THR HB H 1 3.927 0.020 . 1 . . . A 415 THR HB . 25066 1 232 . 1 1 30 30 THR HG21 H 1 0.829 0.020 . 1 . . . A 415 THR HG2 . 25066 1 233 . 1 1 30 30 THR HG22 H 1 0.829 0.020 . 1 . . . A 415 THR HG2 . 25066 1 234 . 1 1 30 30 THR HG23 H 1 0.829 0.020 . 1 . . . A 415 THR HG2 . 25066 1 235 . 1 1 30 30 THR N N 15 106.842 0.3 . 1 . . . A 415 THR N . 25066 1 236 . 1 1 31 31 ASN H H 1 7.824 0.020 . 1 . . . A 416 ASN H . 25066 1 237 . 1 1 31 31 ASN HA H 1 4.445 0.020 . 1 . . . A 416 ASN HA . 25066 1 238 . 1 1 31 31 ASN HB2 H 1 3.118 0.020 . 2 . . . A 416 ASN HB2 . 25066 1 239 . 1 1 31 31 ASN HB3 H 1 2.693 0.020 . 2 . . . A 416 ASN HB3 . 25066 1 240 . 1 1 31 31 ASN HD21 H 1 7.544 0.020 . 1 . . . A 416 ASN HD21 . 25066 1 241 . 1 1 31 31 ASN HD22 H 1 6.805 0.020 . 1 . . . A 416 ASN HD22 . 25066 1 242 . 1 1 31 31 ASN N N 15 119.987 0.3 . 1 . . . A 416 ASN N . 25066 1 243 . 1 1 31 31 ASN ND2 N 15 112.206 0.3 . 1 . . . A 416 ASN ND2 . 25066 1 244 . 1 1 32 32 GLY H H 1 9.195 0.020 . 1 . . . A 417 GLY H . 25066 1 245 . 1 1 32 32 GLY HA2 H 1 4.153 0.020 . 2 . . . A 417 GLY HA2 . 25066 1 246 . 1 1 32 32 GLY HA3 H 1 2.980 0.020 . 2 . . . A 417 GLY HA3 . 25066 1 247 . 1 1 32 32 GLY N N 15 103.111 0.3 . 1 . . . A 417 GLY N . 25066 1 248 . 1 1 33 33 ASN H H 1 7.217 0.020 . 1 . . . A 418 ASN H . 25066 1 249 . 1 1 33 33 ASN HA H 1 4.506 0.020 . 1 . . . A 418 ASN HA . 25066 1 250 . 1 1 33 33 ASN HB2 H 1 2.805 0.020 . 2 . . . A 418 ASN HB2 . 25066 1 251 . 1 1 33 33 ASN HB3 H 1 2.635 0.020 . 2 . . . A 418 ASN HB3 . 25066 1 252 . 1 1 33 33 ASN HD21 H 1 7.423 0.020 . 1 . . . A 418 ASN HD21 . 25066 1 253 . 1 1 33 33 ASN HD22 H 1 6.585 0.020 . 1 . . . A 418 ASN HD22 . 25066 1 254 . 1 1 33 33 ASN N N 15 118.444 0.3 . 1 . . . A 418 ASN N . 25066 1 255 . 1 1 33 33 ASN ND2 N 15 113.603 0.3 . 1 . . . A 418 ASN ND2 . 25066 1 256 . 1 1 34 34 ALA H H 1 8.945 0.020 . 1 . . . A 419 ALA H . 25066 1 257 . 1 1 34 34 ALA HA H 1 3.680 0.020 . 1 . . . A 419 ALA HA . 25066 1 258 . 1 1 34 34 ALA HB1 H 1 1.278 0.020 . 1 . . . A 419 ALA HB . 25066 1 259 . 1 1 34 34 ALA HB2 H 1 1.278 0.020 . 1 . . . A 419 ALA HB . 25066 1 260 . 1 1 34 34 ALA HB3 H 1 1.278 0.020 . 1 . . . A 419 ALA HB . 25066 1 261 . 1 1 34 34 ALA N N 15 131.993 0.3 . 1 . . . A 419 ALA N . 25066 1 262 . 1 1 35 35 GLU H H 1 8.083 0.020 . 1 . . . A 420 GLU H . 25066 1 263 . 1 1 35 35 GLU HA H 1 3.928 0.020 . 1 . . . A 420 GLU HA . 25066 1 264 . 1 1 35 35 GLU HB2 H 1 1.996 0.020 . 2 . . . A 420 GLU HB2 . 25066 1 265 . 1 1 35 35 GLU HB3 H 1 1.930 0.020 . 2 . . . A 420 GLU HB3 . 25066 1 266 . 1 1 35 35 GLU HG2 H 1 2.154 0.020 . 2 . . . A 420 GLU HG2 . 25066 1 267 . 1 1 35 35 GLU HG3 H 1 2.089 0.020 . 2 . . . A 420 GLU HG3 . 25066 1 268 . 1 1 35 35 GLU N N 15 120.237 0.3 . 1 . . . A 420 GLU N . 25066 1 269 . 1 1 36 36 PHE H H 1 8.091 0.020 . 1 . . . A 421 PHE H . 25066 1 270 . 1 1 36 36 PHE HA H 1 4.538 0.020 . 1 . . . A 421 PHE HA . 25066 1 271 . 1 1 36 36 PHE HB2 H 1 3.146 0.020 . 2 . . . A 421 PHE HB2 . 25066 1 272 . 1 1 36 36 PHE HB3 H 1 2.875 0.020 . 2 . . . A 421 PHE HB3 . 25066 1 273 . 1 1 36 36 PHE HD1 H 1 7.120 0.020 . 1 . . . A 421 PHE HD1 . 25066 1 274 . 1 1 36 36 PHE HD2 H 1 7.120 0.020 . 1 . . . A 421 PHE HD2 . 25066 1 275 . 1 1 36 36 PHE HE1 H 1 7.257 0.020 . 1 . . . A 421 PHE HE1 . 25066 1 276 . 1 1 36 36 PHE HE2 H 1 7.257 0.020 . 1 . . . A 421 PHE HE2 . 25066 1 277 . 1 1 36 36 PHE N N 15 118.840 0.3 . 1 . . . A 421 PHE N . 25066 1 278 . 1 1 37 37 ALA H H 1 8.317 0.020 . 1 . . . A 422 ALA H . 25066 1 279 . 1 1 37 37 ALA HA H 1 3.659 0.020 . 1 . . . A 422 ALA HA . 25066 1 280 . 1 1 37 37 ALA HB1 H 1 1.053 0.020 . 1 . . . A 422 ALA HB . 25066 1 281 . 1 1 37 37 ALA HB2 H 1 1.053 0.020 . 1 . . . A 422 ALA HB . 25066 1 282 . 1 1 37 37 ALA HB3 H 1 1.053 0.020 . 1 . . . A 422 ALA HB . 25066 1 283 . 1 1 37 37 ALA N N 15 123.283 0.3 . 1 . . . A 422 ALA N . 25066 1 284 . 1 1 38 38 ALA H H 1 7.925 0.020 . 1 . . . A 423 ALA H . 25066 1 285 . 1 1 38 38 ALA HA H 1 3.568 0.020 . 1 . . . A 423 ALA HA . 25066 1 286 . 1 1 38 38 ALA HB1 H 1 1.345 0.020 . 1 . . . A 423 ALA HB . 25066 1 287 . 1 1 38 38 ALA HB2 H 1 1.345 0.020 . 1 . . . A 423 ALA HB . 25066 1 288 . 1 1 38 38 ALA HB3 H 1 1.345 0.020 . 1 . . . A 423 ALA HB . 25066 1 289 . 1 1 38 38 ALA N N 15 118.986 0.3 . 1 . . . A 423 ALA N . 25066 1 290 . 1 1 39 39 SER H H 1 7.174 0.020 . 1 . . . A 424 SER H . 25066 1 291 . 1 1 39 39 SER HA H 1 4.188 0.020 . 1 . . . A 424 SER HA . 25066 1 292 . 1 1 39 39 SER HB2 H 1 3.883 0.020 . 1 . . . A 424 SER HB2 . 25066 1 293 . 1 1 39 39 SER HB3 H 1 3.883 0.020 . 1 . . . A 424 SER HB3 . 25066 1 294 . 1 1 39 39 SER N N 15 110.058 0.3 . 1 . . . A 424 SER N . 25066 1 295 . 1 1 40 40 LEU H H 1 7.489 0.020 . 1 . . . A 425 LEU H . 25066 1 296 . 1 1 40 40 LEU HA H 1 3.928 0.020 . 1 . . . A 425 LEU HA . 25066 1 297 . 1 1 40 40 LEU HB2 H 1 1.594 0.020 . 2 . . . A 425 LEU HB2 . 25066 1 298 . 1 1 40 40 LEU HB3 H 1 1.458 0.020 . 2 . . . A 425 LEU HB3 . 25066 1 299 . 1 1 40 40 LEU HD11 H 1 0.647 0.020 . 1 . . . A 425 LEU HD1 . 25066 1 300 . 1 1 40 40 LEU HD12 H 1 0.647 0.020 . 1 . . . A 425 LEU HD1 . 25066 1 301 . 1 1 40 40 LEU HD13 H 1 0.647 0.020 . 1 . . . A 425 LEU HD1 . 25066 1 302 . 1 1 40 40 LEU HD21 H 1 0.647 0.020 . 1 . . . A 425 LEU HD2 . 25066 1 303 . 1 1 40 40 LEU HD22 H 1 0.647 0.020 . 1 . . . A 425 LEU HD2 . 25066 1 304 . 1 1 40 40 LEU HD23 H 1 0.647 0.020 . 1 . . . A 425 LEU HD2 . 25066 1 305 . 1 1 40 40 LEU N N 15 120.821 0.3 . 1 . . . A 425 LEU N . 25066 1 306 . 1 1 41 41 LEU H H 1 7.836 0.020 . 1 . . . A 426 LEU H . 25066 1 307 . 1 1 41 41 LEU HA H 1 3.389 0.020 . 1 . . . A 426 LEU HA . 25066 1 308 . 1 1 41 41 LEU HB2 H 1 1.121 0.020 . 1 . . . A 426 LEU HB2 . 25066 1 309 . 1 1 41 41 LEU HB3 H 1 1.121 0.020 . 1 . . . A 426 LEU HB3 . 25066 1 310 . 1 1 41 41 LEU HG H 1 0.895 0.020 . 1 . . . A 426 LEU HG . 25066 1 311 . 1 1 41 41 LEU HD11 H 1 0.132 0.020 . 1 . . . A 426 LEU HD1 . 25066 1 312 . 1 1 41 41 LEU HD12 H 1 0.132 0.020 . 1 . . . A 426 LEU HD1 . 25066 1 313 . 1 1 41 41 LEU HD13 H 1 0.132 0.020 . 1 . . . A 426 LEU HD1 . 25066 1 314 . 1 1 41 41 LEU HD21 H 1 -0.766 0.020 . 1 . . . A 426 LEU HD2 . 25066 1 315 . 1 1 41 41 LEU HD22 H 1 -0.766 0.020 . 1 . . . A 426 LEU HD2 . 25066 1 316 . 1 1 41 41 LEU HD23 H 1 -0.766 0.020 . 1 . . . A 426 LEU HD2 . 25066 1 317 . 1 1 41 41 LEU N N 15 121.218 0.3 . 1 . . . A 426 LEU N . 25066 1 318 . 1 1 42 42 PHE H H 1 7.690 0.020 . 1 . . . A 427 PHE H . 25066 1 319 . 1 1 42 42 PHE HA H 1 4.506 0.020 . 1 . . . A 427 PHE HA . 25066 1 320 . 1 1 42 42 PHE HB2 H 1 3.321 0.020 . 2 . . . A 427 PHE HB2 . 25066 1 321 . 1 1 42 42 PHE HB3 H 1 2.892 0.020 . 2 . . . A 427 PHE HB3 . 25066 1 322 . 1 1 42 42 PHE HD1 H 1 7.419 0.020 . 1 . . . A 427 PHE HD1 . 25066 1 323 . 1 1 42 42 PHE HD2 H 1 7.419 0.020 . 1 . . . A 427 PHE HD2 . 25066 1 324 . 1 1 42 42 PHE HE1 H 1 7.391 0.020 . 1 . . . A 427 PHE HE1 . 25066 1 325 . 1 1 42 42 PHE HE2 H 1 7.391 0.020 . 1 . . . A 427 PHE HE2 . 25066 1 326 . 1 1 42 42 PHE N N 15 115.079 0.3 . 1 . . . A 427 PHE N . 25066 1 327 . 1 1 43 43 GLN H H 1 7.544 0.020 . 1 . . . A 428 GLN H . 25066 1 328 . 1 1 43 43 GLN HA H 1 4.308 0.020 . 1 . . . A 428 GLN HA . 25066 1 329 . 1 1 43 43 GLN HB2 H 1 2.154 0.020 . 2 . . . A 428 GLN HB2 . 25066 1 330 . 1 1 43 43 GLN HB3 H 1 2.041 0.020 . 2 . . . A 428 GLN HB3 . 25066 1 331 . 1 1 43 43 GLN HG2 H 1 2.440 0.020 . 2 . . . A 428 GLN HG2 . 25066 1 332 . 1 1 43 43 GLN HG3 H 1 2.388 0.020 . 2 . . . A 428 GLN HG3 . 25066 1 333 . 1 1 43 43 GLN HE21 H 1 7.347 0.020 . 1 . . . A 428 GLN HE21 . 25066 1 334 . 1 1 43 43 GLN HE22 H 1 6.703 0.020 . 1 . . . A 428 GLN HE22 . 25066 1 335 . 1 1 43 43 GLN N N 15 118.402 0.3 . 1 . . . A 428 GLN N . 25066 1 336 . 1 1 43 43 GLN NE2 N 15 111.578 0.3 . 1 . . . A 428 GLN NE2 . 25066 1 337 . 1 1 44 44 SER H H 1 7.625 0.020 . 1 . . . A 429 SER H . 25066 1 338 . 1 1 44 44 SER HA H 1 4.176 0.020 . 1 . . . A 429 SER HA . 25066 1 339 . 1 1 44 44 SER HB2 H 1 3.816 0.020 . 1 . . . A 429 SER HB2 . 25066 1 340 . 1 1 44 44 SER HB3 H 1 3.816 0.020 . 1 . . . A 429 SER HB3 . 25066 1 341 . 1 1 44 44 SER N N 15 121.572 0.3 . 1 . . . A 429 SER N . 25066 1 stop_ save_