################################### # 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 17494 _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 DQF-COSY' . . . 17494 1 2 '2D 1H-1H TOCSY' . . . 17494 1 3 '2D 1H-1H NOESY' . . . 17494 1 4 ECOSY . . . 17494 1 5 '2D 1H-15N HSQC' . . . 17494 1 7 '3D HNHB' . . . 17494 1 10 '2D 1H-15N HMQC' . . . 17494 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 SER HA H 1 4.447 0.002 . 1 . . . A 365 SER HA . 17494 1 2 . 1 1 2 2 SER HB2 H 1 3.877 0.002 . 2 . . . A 365 SER HB2 . 17494 1 3 . 1 1 2 2 SER HB3 H 1 3.826 0.002 . 2 . . . A 365 SER HB3 . 17494 1 4 . 1 1 3 3 LYS HA H 1 4.248 0.002 . 1 . . . A 366 LYS HA . 17494 1 5 . 1 1 3 3 LYS HB2 H 1 1.801 0.002 . 2 . . . A 366 LYS HB2 . 17494 1 6 . 1 1 3 3 LYS HB3 H 1 1.722 0.002 . 2 . . . A 366 LYS HB3 . 17494 1 7 . 1 1 3 3 LYS HG2 H 1 1.378 0.002 . 2 . . . A 366 LYS HG2 . 17494 1 8 . 1 1 3 3 LYS HG3 H 1 1.378 0.002 . 2 . . . A 366 LYS HG3 . 17494 1 9 . 1 1 3 3 LYS HD2 H 1 1.635 0.002 . 2 . . . A 366 LYS HD2 . 17494 1 10 . 1 1 3 3 LYS HD3 H 1 1.635 0.002 . 2 . . . A 366 LYS HD3 . 17494 1 11 . 1 1 3 3 LYS HE2 H 1 2.949 0.002 . 2 . . . A 366 LYS HE2 . 17494 1 12 . 1 1 3 3 LYS HE3 H 1 2.949 0.002 . 2 . . . A 366 LYS HE3 . 17494 1 13 . 1 1 4 4 GLU H H 1 8.392 0.002 . 1 . . . A 367 GLU H . 17494 1 14 . 1 1 4 4 GLU HA H 1 4.181 0.002 . 1 . . . A 367 GLU HA . 17494 1 15 . 1 1 4 4 GLU HB2 H 1 1.893 0.002 . 1 . . . A 367 GLU HB2 . 17494 1 16 . 1 1 4 4 GLU HB3 H 1 1.983 0.002 . 1 . . . A 367 GLU HB3 . 17494 1 17 . 1 1 4 4 GLU HG2 H 1 2.218 0.002 . 2 . . . A 367 GLU HG2 . 17494 1 18 . 1 1 4 4 GLU HG3 H 1 2.218 0.002 . 2 . . . A 367 GLU HG3 . 17494 1 19 . 1 1 4 4 GLU N N 15 121.14 0.020 . 1 . . . A 367 GLU N . 17494 1 20 . 1 1 5 5 ASN H H 1 8.333 0.002 . 1 . . . A 368 ASN H . 17494 1 21 . 1 1 5 5 ASN HA H 1 4.627 0.002 . 1 . . . A 368 ASN HA . 17494 1 22 . 1 1 5 5 ASN HB2 H 1 2.817 0.002 . 2 . . . A 368 ASN HB2 . 17494 1 23 . 1 1 5 5 ASN HB3 H 1 2.712 0.002 . 2 . . . A 368 ASN HB3 . 17494 1 24 . 1 1 5 5 ASN HD21 H 1 6.874 0.002 . 2 . . . A 368 ASN HD21 . 17494 1 25 . 1 1 5 5 ASN HD22 H 1 7.555 0.002 . 2 . . . A 368 ASN HD22 . 17494 1 26 . 1 1 5 5 ASN N N 15 119.20 0.020 . 1 . . . A 368 ASN N . 17494 1 27 . 1 1 5 5 ASN ND2 N 15 112.69 0.020 . 1 . . . A 368 ASN ND2 . 17494 1 28 . 1 1 6 6 MET H H 1 8.210 0.002 . 1 . . . A 369 MET H . 17494 1 29 . 1 1 6 6 MET HA H 1 4.401 0.002 . 1 . . . A 369 MET HA . 17494 1 30 . 1 1 6 6 MET HB2 H 1 1.963 0.002 . 1 . . . A 369 MET HB2 . 17494 1 31 . 1 1 6 6 MET HB3 H 1 2.074 0.002 . 1 . . . A 369 MET HB3 . 17494 1 32 . 1 1 6 6 MET HG2 H 1 2.575 0.002 . 2 . . . A 369 MET HG2 . 17494 1 33 . 1 1 6 6 MET HG3 H 1 2.488 0.002 . 2 . . . A 369 MET HG3 . 17494 1 34 . 1 1 6 6 MET HE1 H 1 2.055 0.002 . 1 . . . A 369 MET HE1 . 17494 1 35 . 1 1 6 6 MET HE2 H 1 2.055 0.002 . 1 . . . A 369 MET HE2 . 17494 1 36 . 1 1 6 6 MET HE3 H 1 2.055 0.002 . 1 . . . A 369 MET HE3 . 17494 1 37 . 1 1 6 6 MET N N 15 120.81 0.020 . 1 . . . A 369 MET N . 17494 1 38 . 1 1 7 7 ALA H H 1 8.220 0.002 . 1 . . . A 370 ALA H . 17494 1 39 . 1 1 7 7 ALA HA H 1 4.281 0.002 . 1 . . . A 370 ALA HA . 17494 1 40 . 1 1 7 7 ALA HB1 H 1 1.369 0.002 . 1 . . . A 370 ALA HB1 . 17494 1 41 . 1 1 7 7 ALA HB2 H 1 1.369 0.002 . 1 . . . A 370 ALA HB2 . 17494 1 42 . 1 1 7 7 ALA HB3 H 1 1.369 0.002 . 1 . . . A 370 ALA HB3 . 17494 1 43 . 1 1 7 7 ALA N N 15 124.60 0.020 . 1 . . . A 370 ALA N . 17494 1 44 . 1 1 8 8 THR H H 1 7.953 0.002 . 1 . . . A 371 THR H . 17494 1 45 . 1 1 8 8 THR HA H 1 4.219 0.002 . 1 . . . A 371 THR HA . 17494 1 46 . 1 1 8 8 THR HB H 1 4.112 0.002 . 1 . . . A 371 THR HB . 17494 1 47 . 1 1 8 8 THR HG21 H 1 1.107 0.002 . 1 . . . A 371 THR HG21 . 17494 1 48 . 1 1 8 8 THR HG22 H 1 1.107 0.002 . 1 . . . A 371 THR HG22 . 17494 1 49 . 1 1 8 8 THR HG23 H 1 1.107 0.002 . 1 . . . A 371 THR HG23 . 17494 1 50 . 1 1 8 8 THR N N 15 113.09 0.020 . 1 . . . A 371 THR N . 17494 1 51 . 1 1 9 9 LEU H H 1 8.009 0.002 . 1 . . . A 372 LEU H . 17494 1 52 . 1 1 9 9 LEU HA H 1 4.279 0.002 . 1 . . . A 372 LEU HA . 17494 1 53 . 1 1 9 9 LEU HB2 H 1 1.488 0.002 . 2 . . . A 372 LEU HB2 . 17494 1 54 . 1 1 9 9 LEU HB3 H 1 1.413 0.002 . 2 . . . A 372 LEU HB3 . 17494 1 55 . 1 1 9 9 LEU HG H 1 1.488 0.002 . 1 . . . A 372 LEU HG . 17494 1 56 . 1 1 9 9 LEU HD11 H 1 0.781 0.002 . 2 . . . A 372 LEU HD11 . 17494 1 57 . 1 1 9 9 LEU HD12 H 1 0.781 0.002 . 2 . . . A 372 LEU HD12 . 17494 1 58 . 1 1 9 9 LEU HD13 H 1 0.781 0.002 . 2 . . . A 372 LEU HD13 . 17494 1 59 . 1 1 9 9 LEU HD21 H 1 0.850 0.002 . 2 . . . A 372 LEU HD21 . 17494 1 60 . 1 1 9 9 LEU HD22 H 1 0.850 0.002 . 2 . . . A 372 LEU HD22 . 17494 1 61 . 1 1 9 9 LEU HD23 H 1 0.850 0.002 . 2 . . . A 372 LEU HD23 . 17494 1 62 . 1 1 9 9 LEU N N 15 124.07 0.020 . 1 . . . A 372 LEU N . 17494 1 63 . 1 1 10 10 PHE H H 1 8.204 0.002 . 1 . . . A 373 PHE H . 17494 1 64 . 1 1 10 10 PHE HA H 1 4.665 0.002 . 1 . . . A 373 PHE HA . 17494 1 65 . 1 1 10 10 PHE HB2 H 1 3.044 0.002 . 2 . . . A 373 PHE HB2 . 17494 1 66 . 1 1 10 10 PHE HB3 H 1 2.988 0.002 . 2 . . . A 373 PHE HB3 . 17494 1 67 . 1 1 10 10 PHE HD1 H 1 7.167 0.002 . 3 . . . A 373 PHE HD1 . 17494 1 68 . 1 1 10 10 PHE HD2 H 1 7.167 0.002 . 3 . . . A 373 PHE HD2 . 17494 1 69 . 1 1 10 10 PHE HE1 H 1 7.320 0.002 . 3 . . . A 373 PHE HE1 . 17494 1 70 . 1 1 10 10 PHE HE2 H 1 7.320 0.002 . 3 . . . A 373 PHE HE2 . 17494 1 71 . 1 1 10 10 PHE HZ H 1 7.270 0.002 . 1 . . . A 373 PHE HZ . 17494 1 72 . 1 1 10 10 PHE N N 15 121.47 0.020 . 1 . . . A 373 PHE N . 17494 1 73 . 1 1 11 11 THR H H 1 7.790 0.002 . 1 . . . A 374 THR H . 17494 1 74 . 1 1 11 11 THR HA H 1 4.559 0.002 . 1 . . . A 374 THR HA . 17494 1 75 . 1 1 11 11 THR HB H 1 4.140 0.002 . 1 . . . A 374 THR HB . 17494 1 76 . 1 1 11 11 THR HG21 H 1 1.071 0.002 . 1 . . . A 374 THR HG21 . 17494 1 77 . 1 1 11 11 THR HG22 H 1 1.071 0.002 . 1 . . . A 374 THR HG22 . 17494 1 78 . 1 1 11 11 THR HG23 H 1 1.071 0.002 . 1 . . . A 374 THR HG23 . 17494 1 79 . 1 1 11 11 THR N N 15 113.60 0.020 . 1 . . . A 374 THR N . 17494 1 80 . 1 1 12 12 ILE H H 1 8.791 0.002 . 1 . . . A 375 ILE H . 17494 1 81 . 1 1 12 12 ILE HA H 1 4.394 0.002 . 1 . . . A 375 ILE HA . 17494 1 82 . 1 1 12 12 ILE HB H 1 1.920 0.002 . 1 . . . A 375 ILE HB . 17494 1 83 . 1 1 12 12 ILE HG12 H 1 1.289 0.002 . 2 . . . A 375 ILE HG12 . 17494 1 84 . 1 1 12 12 ILE HG13 H 1 1.143 0.002 . 2 . . . A 375 ILE HG13 . 17494 1 85 . 1 1 12 12 ILE HG21 H 1 0.888 0.002 . 1 . . . A 375 ILE HG21 . 17494 1 86 . 1 1 12 12 ILE HG22 H 1 0.888 0.002 . 1 . . . A 375 ILE HG22 . 17494 1 87 . 1 1 12 12 ILE HG23 H 1 0.888 0.002 . 1 . . . A 375 ILE HG23 . 17494 1 88 . 1 1 12 12 ILE HD11 H 1 0.761 0.002 . 1 . . . A 375 ILE HD11 . 17494 1 89 . 1 1 12 12 ILE HD12 H 1 0.761 0.002 . 1 . . . A 375 ILE HD12 . 17494 1 90 . 1 1 12 12 ILE HD13 H 1 0.761 0.002 . 1 . . . A 375 ILE HD13 . 17494 1 91 . 1 1 12 12 ILE N N 15 122.60 0.020 . 1 . . . A 375 ILE N . 17494 1 92 . 1 1 13 13 TRP H H 1 8.951 0.002 . 1 . . . A 376 TRP H . 17494 1 93 . 1 1 13 13 TRP HA H 1 4.485 0.002 . 1 . . . A 376 TRP HA . 17494 1 94 . 1 1 13 13 TRP HB2 H 1 3.155 0.002 . 2 . . . A 376 TRP HB2 . 17494 1 95 . 1 1 13 13 TRP HB3 H 1 3.155 0.002 . 2 . . . A 376 TRP HB3 . 17494 1 96 . 1 1 13 13 TRP HD1 H 1 6.858 0.002 . 1 . . . A 376 TRP HD1 . 17494 1 97 . 1 1 13 13 TRP HE1 H 1 10.186 0.002 . 1 . . . A 376 TRP HE1 . 17494 1 98 . 1 1 13 13 TRP HE3 H 1 7.369 0.002 . 1 . . . A 376 TRP HE3 . 17494 1 99 . 1 1 13 13 TRP HZ2 H 1 7.418 0.002 . 1 . . . A 376 TRP HZ2 . 17494 1 100 . 1 1 13 13 TRP HZ3 H 1 6.962 0.002 . 1 . . . A 376 TRP HZ3 . 17494 1 101 . 1 1 13 13 TRP HH2 H 1 7.002 0.002 . 1 . . . A 376 TRP HH2 . 17494 1 102 . 1 1 13 13 TRP N N 15 129.84 0.020 . 1 . . . A 376 TRP N . 17494 1 103 . 1 1 13 13 TRP NE1 N 15 128.67 0.020 . 1 . . . A 376 TRP NE1 . 17494 1 104 . 1 1 14 14 CYS H H 1 8.263 0.002 . 1 . . . A 377 CYS H . 17494 1 105 . 1 1 14 14 CYS HA H 1 4.788 0.002 . 1 . . . A 377 CYS HA . 17494 1 106 . 1 1 14 14 CYS HB2 H 1 3.004 0.002 . 1 . . . A 377 CYS HB2 . 17494 1 107 . 1 1 14 14 CYS HB3 H 1 3.234 0.002 . 1 . . . A 377 CYS HB3 . 17494 1 108 . 1 1 14 14 CYS N N 15 129.76 0.020 . 1 . . . A 377 CYS N . 17494 1 109 . 1 1 15 15 THR H H 1 8.932 0.002 . 1 . . . A 378 THR H . 17494 1 110 . 1 1 15 15 THR HA H 1 4.214 0.002 . 1 . . . A 378 THR HA . 17494 1 111 . 1 1 15 15 THR HB H 1 4.274 0.002 . 1 . . . A 378 THR HB . 17494 1 112 . 1 1 15 15 THR HG21 H 1 1.413 0.002 . 1 . . . A 378 THR HG21 . 17494 1 113 . 1 1 15 15 THR HG22 H 1 1.413 0.002 . 1 . . . A 378 THR HG22 . 17494 1 114 . 1 1 15 15 THR HG23 H 1 1.413 0.002 . 1 . . . A 378 THR HG23 . 17494 1 115 . 1 1 15 15 THR N N 15 123.74 0.020 . 1 . . . A 378 THR N . 17494 1 116 . 1 1 16 16 LEU H H 1 7.741 0.002 . 1 . . . A 379 LEU H . 17494 1 117 . 1 1 16 16 LEU HA H 1 4.118 0.002 . 1 . . . A 379 LEU HA . 17494 1 118 . 1 1 16 16 LEU HB2 H 1 0.542 0.002 . 1 . . . A 379 LEU HB2 . 17494 1 119 . 1 1 16 16 LEU HB3 H 1 0.699 0.002 . 1 . . . A 379 LEU HB3 . 17494 1 120 . 1 1 16 16 LEU HG H 1 1.375 0.002 . 1 . . . A 379 LEU HG . 17494 1 121 . 1 1 16 16 LEU HD11 H 1 0.549 0.002 . 2 . . . A 379 LEU HD11 . 17494 1 122 . 1 1 16 16 LEU HD12 H 1 0.549 0.002 . 2 . . . A 379 LEU HD12 . 17494 1 123 . 1 1 16 16 LEU HD13 H 1 0.549 0.002 . 2 . . . A 379 LEU HD13 . 17494 1 124 . 1 1 16 16 LEU HD21 H 1 0.659 0.002 . 2 . . . A 379 LEU HD21 . 17494 1 125 . 1 1 16 16 LEU HD22 H 1 0.659 0.002 . 2 . . . A 379 LEU HD22 . 17494 1 126 . 1 1 16 16 LEU HD23 H 1 0.659 0.002 . 2 . . . A 379 LEU HD23 . 17494 1 127 . 1 1 16 16 LEU N N 15 123.17 0.020 . 1 . . . A 379 LEU N . 17494 1 128 . 1 1 17 17 CYS H H 1 8.420 0.002 . 1 . . . A 380 CYS H . 17494 1 129 . 1 1 17 17 CYS HA H 1 4.182 0.002 . 1 . . . A 380 CYS HA . 17494 1 130 . 1 1 17 17 CYS HB2 H 1 3.023 0.002 . 2 . . . A 380 CYS HB2 . 17494 1 131 . 1 1 17 17 CYS HB3 H 1 2.732 0.002 . 2 . . . A 380 CYS HB3 . 17494 1 132 . 1 1 17 17 CYS N N 15 120.51 0.020 . 1 . . . A 380 CYS N . 17494 1 133 . 1 1 18 18 ASP H H 1 8.176 0.002 . 1 . . . A 381 ASP H . 17494 1 134 . 1 1 18 18 ASP HA H 1 4.183 0.002 . 1 . . . A 381 ASP HA . 17494 1 135 . 1 1 18 18 ASP HB2 H 1 2.326 0.002 . 1 . . . A 381 ASP HB2 . 17494 1 136 . 1 1 18 18 ASP HB3 H 1 3.205 0.002 . 1 . . . A 381 ASP HB3 . 17494 1 137 . 1 1 18 18 ASP N N 15 120.72 0.020 . 1 . . . A 381 ASP N . 17494 1 138 . 1 1 19 19 ARG H H 1 6.512 0.002 . 1 . . . A 382 ARG H . 17494 1 139 . 1 1 19 19 ARG HA H 1 3.635 0.002 . 1 . . . A 382 ARG HA . 17494 1 140 . 1 1 19 19 ARG HB2 H 1 1.271 0.002 . 1 . . . A 382 ARG HB2 . 17494 1 141 . 1 1 19 19 ARG HB3 H 1 1.539 0.002 . 1 . . . A 382 ARG HB3 . 17494 1 142 . 1 1 19 19 ARG HG2 H 1 1.156 0.002 . 2 . . . A 382 ARG HG2 . 17494 1 143 . 1 1 19 19 ARG HG3 H 1 0.757 0.002 . 2 . . . A 382 ARG HG3 . 17494 1 144 . 1 1 19 19 ARG HD2 H 1 2.857 0.002 . 2 . . . A 382 ARG HD2 . 17494 1 145 . 1 1 19 19 ARG HD3 H 1 2.945 0.002 . 2 . . . A 382 ARG HD3 . 17494 1 146 . 1 1 19 19 ARG HE H 1 6.271 0.002 . 1 . . . A 382 ARG HE . 17494 1 147 . 1 1 19 19 ARG N N 15 111.78 0.020 . 1 . . . A 382 ARG N . 17494 1 148 . 1 1 19 19 ARG NE N 15 84.63 0.020 . 1 . . . A 382 ARG NE . 17494 1 149 . 1 1 20 20 ALA H H 1 7.809 0.002 . 1 . . . A 383 ALA H . 17494 1 150 . 1 1 20 20 ALA HA H 1 4.971 0.002 . 1 . . . A 383 ALA HA . 17494 1 151 . 1 1 20 20 ALA HB1 H 1 1.290 0.002 . 1 . . . A 383 ALA HB1 . 17494 1 152 . 1 1 20 20 ALA HB2 H 1 1.290 0.002 . 1 . . . A 383 ALA HB2 . 17494 1 153 . 1 1 20 20 ALA HB3 H 1 1.290 0.002 . 1 . . . A 383 ALA HB3 . 17494 1 154 . 1 1 20 20 ALA N N 15 121.33 0.020 . 1 . . . A 383 ALA N . 17494 1 155 . 1 1 21 21 TYR H H 1 8.726 0.002 . 1 . . . A 384 TYR H . 17494 1 156 . 1 1 21 21 TYR HA H 1 4.748 0.002 . 1 . . . A 384 TYR HA . 17494 1 157 . 1 1 21 21 TYR HB2 H 1 3.224 0.002 . 2 . . . A 384 TYR HB2 . 17494 1 158 . 1 1 21 21 TYR HB3 H 1 2.792 0.002 . 2 . . . A 384 TYR HB3 . 17494 1 159 . 1 1 21 21 TYR HD1 H 1 7.074 0.002 . 3 . . . A 384 TYR HD1 . 17494 1 160 . 1 1 21 21 TYR HD2 H 1 7.074 0.002 . 3 . . . A 384 TYR HD2 . 17494 1 161 . 1 1 21 21 TYR HE1 H 1 6.371 0.002 . 3 . . . A 384 TYR HE1 . 17494 1 162 . 1 1 21 21 TYR HE2 H 1 6.371 0.002 . 3 . . . A 384 TYR HE2 . 17494 1 163 . 1 1 21 21 TYR N N 15 118.96 0.020 . 1 . . . A 384 TYR N . 17494 1 164 . 1 1 22 22 PRO HA H 1 4.707 0.002 . 1 . . . A 385 PRO HA . 17494 1 165 . 1 1 22 22 PRO HB2 H 1 2.230 0.002 . 2 . . . A 385 PRO HB2 . 17494 1 166 . 1 1 22 22 PRO HB3 H 1 2.042 0.002 . 2 . . . A 385 PRO HB3 . 17494 1 167 . 1 1 22 22 PRO HG2 H 1 2.013 0.002 . 2 . . . A 385 PRO HG2 . 17494 1 168 . 1 1 22 22 PRO HG3 H 1 2.013 0.002 . 2 . . . A 385 PRO HG3 . 17494 1 169 . 1 1 22 22 PRO HD2 H 1 3.939 0.002 . 2 . . . A 385 PRO HD2 . 17494 1 170 . 1 1 22 22 PRO HD3 H 1 3.542 0.002 . 2 . . . A 385 PRO HD3 . 17494 1 171 . 1 1 23 23 SER H H 1 7.440 0.002 . 1 . . . A 386 SER H . 17494 1 172 . 1 1 23 23 SER HA H 1 4.342 0.002 . 1 . . . A 386 SER HA . 17494 1 173 . 1 1 23 23 SER HB2 H 1 3.905 0.002 . 2 . . . A 386 SER HB2 . 17494 1 174 . 1 1 23 23 SER HB3 H 1 3.774 0.002 . 2 . . . A 386 SER HB3 . 17494 1 175 . 1 1 23 23 SER N N 15 112.56 0.020 . 1 . . . A 386 SER N . 17494 1 176 . 1 1 24 24 ASP H H 1 7.990 0.002 . 1 . . . A 387 ASP H . 17494 1 177 . 1 1 24 24 ASP HA H 1 4.244 0.002 . 1 . . . A 387 ASP HA . 17494 1 178 . 1 1 24 24 ASP HB2 H 1 2.248 0.002 . 1 . . . A 387 ASP HB2 . 17494 1 179 . 1 1 24 24 ASP HB3 H 1 2.178 0.002 . 1 . . . A 387 ASP HB3 . 17494 1 180 . 1 1 24 24 ASP N N 15 117.14 0.020 . 1 . . . A 387 ASP N . 17494 1 181 . 1 1 25 25 CYS H H 1 8.495 0.002 . 1 . . . A 388 CYS H . 17494 1 182 . 1 1 25 25 CYS HA H 1 3.374 0.002 . 1 . . . A 388 CYS HA . 17494 1 183 . 1 1 25 25 CYS HB2 H 1 2.734 0.002 . 1 . . . A 388 CYS HB2 . 17494 1 184 . 1 1 25 25 CYS HB3 H 1 2.865 0.002 . 1 . . . A 388 CYS HB3 . 17494 1 185 . 1 1 25 25 CYS N N 15 126.57 0.020 . 1 . . . A 388 CYS N . 17494 1 186 . 1 1 26 26 PRO HA H 1 4.127 0.002 . 1 . . . A 389 PRO HA . 17494 1 187 . 1 1 26 26 PRO HB2 H 1 2.143 0.002 . 2 . . . A 389 PRO HB2 . 17494 1 188 . 1 1 26 26 PRO HB3 H 1 1.824 0.002 . 2 . . . A 389 PRO HB3 . 17494 1 189 . 1 1 26 26 PRO HG2 H 1 1.824 0.002 . 2 . . . A 389 PRO HG2 . 17494 1 190 . 1 1 26 26 PRO HG3 H 1 1.824 0.002 . 2 . . . A 389 PRO HG3 . 17494 1 191 . 1 1 26 26 PRO HD2 H 1 3.063 0.002 . 2 . . . A 389 PRO HD2 . 17494 1 192 . 1 1 26 26 PRO HD3 H 1 3.063 0.002 . 2 . . . A 389 PRO HD3 . 17494 1 193 . 1 1 27 27 GLU H H 1 8.259 0.002 . 1 . . . A 390 GLU H . 17494 1 194 . 1 1 27 27 GLU HA H 1 4.058 0.002 . 1 . . . A 390 GLU HA . 17494 1 195 . 1 1 27 27 GLU HB2 H 1 1.223 0.002 . 2 . . . A 390 GLU HB2 . 17494 1 196 . 1 1 27 27 GLU HB3 H 1 1.096 0.002 . 2 . . . A 390 GLU HB3 . 17494 1 197 . 1 1 27 27 GLU HG2 H 1 1.687 0.002 . 2 . . . A 390 GLU HG2 . 17494 1 198 . 1 1 27 27 GLU HG3 H 1 1.577 0.002 . 2 . . . A 390 GLU HG3 . 17494 1 199 . 1 1 27 27 GLU N N 15 120.23 0.020 . 1 . . . A 390 GLU N . 17494 1 200 . 1 1 28 28 HIS H H 1 9.352 0.002 . 1 . . . A 391 HIS H . 17494 1 201 . 1 1 28 28 HIS HA H 1 4.529 0.002 . 1 . . . A 391 HIS HA . 17494 1 202 . 1 1 28 28 HIS HB2 H 1 3.001 0.002 . 1 . . . A 391 HIS HB2 . 17494 1 203 . 1 1 28 28 HIS HB3 H 1 3.352 0.002 . 1 . . . A 391 HIS HB3 . 17494 1 204 . 1 1 28 28 HIS HD2 H 1 7.222 0.002 . 1 . . . A 391 HIS HD2 . 17494 1 205 . 1 1 28 28 HIS HE1 H 1 7.979 0.002 . 1 . . . A 391 HIS HE1 . 17494 1 206 . 1 1 28 28 HIS N N 15 119.63 0.020 . 1 . . . A 391 HIS N . 17494 1 207 . 1 1 28 28 HIS ND1 N 15 224.61 0.020 . 1 . . . A 391 HIS ND1 . 17494 1 208 . 1 1 28 28 HIS NE2 N 15 169.89 0.020 . 1 . . . A 391 HIS NE2 . 17494 1 209 . 1 1 29 29 GLY H H 1 8.115 0.002 . 1 . . . A 392 GLY H . 17494 1 210 . 1 1 29 29 GLY HA2 H 1 4.096 0.002 . 2 . . . A 392 GLY HA2 . 17494 1 211 . 1 1 29 29 GLY HA3 H 1 3.949 0.002 . 2 . . . A 392 GLY HA3 . 17494 1 212 . 1 1 29 29 GLY N N 15 109.75 0.020 . 1 . . . A 392 GLY N . 17494 1 213 . 1 1 30 30 PRO HA H 1 4.425 0.002 . 1 . . . A 393 PRO HA . 17494 1 214 . 1 1 30 30 PRO HB2 H 1 2.233 0.002 . 2 . . . A 393 PRO HB2 . 17494 1 215 . 1 1 30 30 PRO HB3 H 1 1.839 0.002 . 2 . . . A 393 PRO HB3 . 17494 1 216 . 1 1 30 30 PRO HG2 H 1 1.947 0.002 . 2 . . . A 393 PRO HG2 . 17494 1 217 . 1 1 30 30 PRO HG3 H 1 1.947 0.002 . 2 . . . A 393 PRO HG3 . 17494 1 218 . 1 1 30 30 PRO HD2 H 1 3.574 0.002 . 2 . . . A 393 PRO HD2 . 17494 1 219 . 1 1 30 30 PRO HD3 H 1 3.517 0.002 . 2 . . . A 393 PRO HD3 . 17494 1 220 . 1 1 31 31 VAL H H 1 8.293 0.002 . 1 . . . A 394 VAL H . 17494 1 221 . 1 1 31 31 VAL HA H 1 4.125 0.002 . 1 . . . A 394 VAL HA . 17494 1 222 . 1 1 31 31 VAL HB H 1 2.066 0.002 . 1 . . . A 394 VAL HB . 17494 1 223 . 1 1 31 31 VAL HG11 H 1 0.910 0.002 . 2 . . . A 394 VAL HG11 . 17494 1 224 . 1 1 31 31 VAL HG12 H 1 0.910 0.002 . 2 . . . A 394 VAL HG12 . 17494 1 225 . 1 1 31 31 VAL HG13 H 1 0.910 0.002 . 2 . . . A 394 VAL HG13 . 17494 1 226 . 1 1 31 31 VAL HG21 H 1 0.988 0.002 . 2 . . . A 394 VAL HG21 . 17494 1 227 . 1 1 31 31 VAL HG22 H 1 0.988 0.002 . 2 . . . A 394 VAL HG22 . 17494 1 228 . 1 1 31 31 VAL HG23 H 1 0.988 0.002 . 2 . . . A 394 VAL HG23 . 17494 1 229 . 1 1 31 31 VAL N N 15 121.18 0.020 . 1 . . . A 394 VAL N . 17494 1 230 . 1 1 32 32 THR H H 1 8.206 0.002 . 1 . . . A 395 THR H . 17494 1 231 . 1 1 32 32 THR HA H 1 4.313 0.002 . 1 . . . A 395 THR HA . 17494 1 232 . 1 1 32 32 THR HB H 1 4.093 0.002 . 1 . . . A 395 THR HB . 17494 1 233 . 1 1 32 32 THR HG21 H 1 1.131 0.002 . 1 . . . A 395 THR HG21 . 17494 1 234 . 1 1 32 32 THR HG22 H 1 1.131 0.002 . 1 . . . A 395 THR HG22 . 17494 1 235 . 1 1 32 32 THR HG23 H 1 1.131 0.002 . 1 . . . A 395 THR HG23 . 17494 1 236 . 1 1 32 32 THR N N 15 118.78 0.020 . 1 . . . A 395 THR N . 17494 1 237 . 1 1 33 33 PHE H H 1 8.267 0.002 . 1 . . . A 396 PHE H . 17494 1 238 . 1 1 33 33 PHE HA H 1 4.637 0.002 . 1 . . . A 396 PHE HA . 17494 1 239 . 1 1 33 33 PHE HB2 H 1 3.030 0.002 . 2 . . . A 396 PHE HB2 . 17494 1 240 . 1 1 33 33 PHE HB3 H 1 2.993 0.002 . 2 . . . A 396 PHE HB3 . 17494 1 241 . 1 1 33 33 PHE HD1 H 1 7.182 0.002 . 3 . . . A 396 PHE HD1 . 17494 1 242 . 1 1 33 33 PHE HD2 H 1 7.182 0.002 . 3 . . . A 396 PHE HD2 . 17494 1 243 . 1 1 33 33 PHE HE1 H 1 7.301 0.002 . 3 . . . A 396 PHE HE1 . 17494 1 244 . 1 1 33 33 PHE HE2 H 1 7.301 0.002 . 3 . . . A 396 PHE HE2 . 17494 1 245 . 1 1 33 33 PHE HZ H 1 7.274 0.002 . 1 . . . A 396 PHE HZ . 17494 1 246 . 1 1 33 33 PHE N N 15 124.15 0.020 . 1 . . . A 396 PHE N . 17494 1 247 . 1 1 34 34 VAL H H 1 8.100 0.002 . 1 . . . A 397 VAL H . 17494 1 248 . 1 1 34 34 VAL HA H 1 4.287 0.002 . 1 . . . A 397 VAL HA . 17494 1 249 . 1 1 34 34 VAL HB H 1 1.913 0.002 . 1 . . . A 397 VAL HB . 17494 1 250 . 1 1 34 34 VAL HG11 H 1 0.853 0.002 . 2 . . . A 397 VAL HG11 . 17494 1 251 . 1 1 34 34 VAL HG12 H 1 0.853 0.002 . 2 . . . A 397 VAL HG12 . 17494 1 252 . 1 1 34 34 VAL HG13 H 1 0.853 0.002 . 2 . . . A 397 VAL HG13 . 17494 1 253 . 1 1 34 34 VAL HG21 H 1 0.883 0.002 . 2 . . . A 397 VAL HG21 . 17494 1 254 . 1 1 34 34 VAL HG22 H 1 0.883 0.002 . 2 . . . A 397 VAL HG22 . 17494 1 255 . 1 1 34 34 VAL HG23 H 1 0.883 0.002 . 2 . . . A 397 VAL HG23 . 17494 1 256 . 1 1 34 34 VAL N N 15 126.40 0.020 . 1 . . . A 397 VAL N . 17494 1 257 . 1 1 35 35 PRO HA H 1 4.282 0.002 . 1 . . . A 398 PRO HA . 17494 1 258 . 1 1 35 35 PRO HB2 H 1 2.284 0.002 . 2 . . . A 398 PRO HB2 . 17494 1 259 . 1 1 35 35 PRO HB3 H 1 1.915 0.002 . 2 . . . A 398 PRO HB3 . 17494 1 260 . 1 1 35 35 PRO HG2 H 1 1.960 0.002 . 2 . . . A 398 PRO HG2 . 17494 1 261 . 1 1 35 35 PRO HG3 H 1 1.960 0.002 . 2 . . . A 398 PRO HG3 . 17494 1 262 . 1 1 35 35 PRO HD2 H 1 3.618 0.002 . 2 . . . A 398 PRO HD2 . 17494 1 263 . 1 1 35 35 PRO HD3 H 1 3.618 0.002 . 2 . . . A 398 PRO HD3 . 17494 1 264 . 1 1 36 36 ASP H H 1 8.387 0.002 . 1 . . . A 399 ASP H . 17494 1 265 . 1 1 36 36 ASP HA H 1 4.523 0.002 . 1 . . . A 399 ASP HA . 17494 1 266 . 1 1 36 36 ASP HB2 H 1 2.643 0.002 . 2 . . . A 399 ASP HB2 . 17494 1 267 . 1 1 36 36 ASP HB3 H 1 2.571 0.002 . 2 . . . A 399 ASP HB3 . 17494 1 268 . 1 1 36 36 ASP N N 15 120.66 0.020 . 1 . . . A 399 ASP N . 17494 1 269 . 1 1 37 37 THR H H 1 7.993 0.002 . 1 . . . A 400 THR H . 17494 1 270 . 1 1 37 37 THR HA H 1 4.542 0.002 . 1 . . . A 400 THR HA . 17494 1 271 . 1 1 37 37 THR HB H 1 4.076 0.002 . 1 . . . A 400 THR HB . 17494 1 272 . 1 1 37 37 THR HG21 H 1 1.197 0.002 . 1 . . . A 400 THR HG21 . 17494 1 273 . 1 1 37 37 THR HG22 H 1 1.197 0.002 . 1 . . . A 400 THR HG22 . 17494 1 274 . 1 1 37 37 THR HG23 H 1 1.197 0.002 . 1 . . . A 400 THR HG23 . 17494 1 275 . 1 1 37 37 THR N N 15 116.68 0.020 . 1 . . . A 400 THR N . 17494 1 276 . 1 1 38 38 PRO HA H 1 4.403 0.002 . 1 . . . A 401 PRO HA . 17494 1 277 . 1 1 38 38 PRO HB2 H 1 2.244 0.002 . 2 . . . A 401 PRO HB2 . 17494 1 278 . 1 1 38 38 PRO HB3 H 1 1.912 0.002 . 2 . . . A 401 PRO HB3 . 17494 1 279 . 1 1 38 38 PRO HG2 H 1 2.003 0.002 . 2 . . . A 401 PRO HG2 . 17494 1 280 . 1 1 38 38 PRO HG3 H 1 1.937 0.002 . 2 . . . A 401 PRO HG3 . 17494 1 281 . 1 1 38 38 PRO HD2 H 1 3.799 0.002 . 2 . . . A 401 PRO HD2 . 17494 1 282 . 1 1 38 38 PRO HD3 H 1 3.663 0.002 . 2 . . . A 401 PRO HD3 . 17494 1 283 . 1 1 39 39 ILE H H 1 7.744 0.002 . 1 . . . A 402 ILE H . 17494 1 284 . 1 1 39 39 ILE HA H 1 4.022 0.002 . 1 . . . A 402 ILE HA . 17494 1 285 . 1 1 39 39 ILE HB H 1 1.788 0.002 . 1 . . . A 402 ILE HB . 17494 1 286 . 1 1 39 39 ILE HG12 H 1 1.400 0.002 . 2 . . . A 402 ILE HG12 . 17494 1 287 . 1 1 39 39 ILE HG13 H 1 1.129 0.002 . 2 . . . A 402 ILE HG13 . 17494 1 288 . 1 1 39 39 ILE HG21 H 1 0.869 0.002 . 1 . . . A 402 ILE HG21 . 17494 1 289 . 1 1 39 39 ILE HG22 H 1 0.869 0.002 . 1 . . . A 402 ILE HG22 . 17494 1 290 . 1 1 39 39 ILE HG23 H 1 0.869 0.002 . 1 . . . A 402 ILE HG23 . 17494 1 291 . 1 1 39 39 ILE HD11 H 1 0.839 0.002 . 1 . . . A 402 ILE HD11 . 17494 1 292 . 1 1 39 39 ILE HD12 H 1 0.839 0.002 . 1 . . . A 402 ILE HD12 . 17494 1 293 . 1 1 39 39 ILE HD13 H 1 0.839 0.002 . 1 . . . A 402 ILE HD13 . 17494 1 294 . 1 1 39 39 ILE N N 15 125.62 0.020 . 1 . . . A 402 ILE N . 17494 1 stop_ save_