################################### # 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 17330 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 17330 1 2 '2D 1H-1H NOESY' . . . 17330 1 3 '2D DQF-COSY' . . . 17330 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 TYR H H 1 8.506 0.000 . 1 . . . . 1 Y HN . 17330 1 2 . 1 1 1 1 TYR HA H 1 4.205 0.000 . 1 . . . . 1 Y HA . 17330 1 3 . 1 1 1 1 TYR HB2 H 1 3.149 0.001 . 2 . . . . 1 Y HB2 . 17330 1 4 . 1 1 1 1 TYR HB3 H 1 3.079 0.001 . 2 . . . . 1 Y HB3 . 17330 1 5 . 1 1 1 1 TYR HD1 H 1 7.149 0.001 . 3 . . . . 1 Y QD . 17330 1 6 . 1 1 1 1 TYR HD2 H 1 7.149 0.001 . 3 . . . . 1 Y QD . 17330 1 7 . 1 1 1 1 TYR HE1 H 1 6.853 0.000 . 3 . . . . 1 Y QE . 17330 1 8 . 1 1 1 1 TYR HE2 H 1 6.853 0.000 . 3 . . . . 1 Y QE . 17330 1 9 . 1 1 2 2 ALA H H 1 8.489 0.001 . 1 . . . . 2 A HN . 17330 1 10 . 1 1 2 2 ALA HA H 1 4.354 0.000 . 1 . . . . 2 A HA . 17330 1 11 . 1 1 2 2 ALA HB1 H 1 1.362 0.000 . . . . . . 2 A QB . 17330 1 12 . 1 1 2 2 ALA HB2 H 1 1.362 0.000 . . . . . . 2 A QB . 17330 1 13 . 1 1 2 2 ALA HB3 H 1 1.362 0.000 . . . . . . 2 A QB . 17330 1 14 . 1 1 3 3 GLU H H 1 8.490 0.002 . 1 . . . . 3 E HN . 17330 1 15 . 1 1 3 3 GLU HA H 1 4.255 0.001 . 1 . . . . 3 E HA . 17330 1 16 . 1 1 3 3 GLU HB2 H 1 2.088 0.000 . 2 . . . . 3 E HB2 . 17330 1 17 . 1 1 3 3 GLU HB3 H 1 2.017 0.001 . 2 . . . . 3 E HB3 . 17330 1 18 . 1 1 3 3 GLU HG2 H 1 2.406 0.001 . 2 . . . . 3 E QG . 17330 1 19 . 1 1 3 3 GLU HG3 H 1 2.406 0.001 . 2 . . . . 3 E QG . 17330 1 20 . 1 1 4 4 GLY H H 1 8.495 0.001 . 1 . . . . 4 G HN . 17330 1 21 . 1 1 4 4 GLY HA2 H 1 4.011 0.003 . . . . . . 4 G HA2 . 17330 1 22 . 1 1 4 4 GLY HA3 H 1 3.946 0.000 . 2 . . . . 4 G HA3 . 17330 1 23 . 1 1 5 5 THR H H 1 7.854 0.002 . 1 . . . . 5 T HN . 17330 1 24 . 1 1 5 5 THR HA H 1 4.290 0.001 . 1 . . . . 5 T HA . 17330 1 25 . 1 1 5 5 THR HB H 1 4.160 0.002 . 1 . . . . 5 T HB . 17330 1 26 . 1 1 5 5 THR HG21 H 1 1.113 0.001 . . . . . . 5 T QG2 . 17330 1 27 . 1 1 5 5 THR HG22 H 1 1.113 0.001 . . . . . . 5 T QG2 . 17330 1 28 . 1 1 5 5 THR HG23 H 1 1.113 0.001 . . . . . . 5 T QG2 . 17330 1 29 . 1 1 6 6 PHE H H 1 8.273 0.001 . 1 . . . . 6 F HN . 17330 1 30 . 1 1 6 6 PHE HA H 1 4.578 0.001 . 1 . . . . 6 F HA . 17330 1 31 . 1 1 6 6 PHE HB2 H 1 3.134 0.001 . 2 . . . . 6 F HB2 . 17330 1 32 . 1 1 6 6 PHE HB3 H 1 3.097 0.001 . 2 . . . . 6 F HB3 . 17330 1 33 . 1 1 6 6 PHE HD1 H 1 7.237 0.002 . 3 . . . . 6 F QD . 17330 1 34 . 1 1 6 6 PHE HD2 H 1 7.237 0.002 . 3 . . . . 6 F QD . 17330 1 35 . 1 1 6 6 PHE HE1 H 1 7.175 0.000 . 3 . . . . 6 F QE . 17330 1 36 . 1 1 6 6 PHE HE2 H 1 7.175 0.000 . 3 . . . . 6 F QE . 17330 1 37 . 1 1 7 7 ILE H H 1 7.900 0.002 . 1 . . . . 7 I HN . 17330 1 38 . 1 1 7 7 ILE HA H 1 4.004 0.001 . 1 . . . . 7 I HA . 17330 1 39 . 1 1 7 7 ILE HB H 1 1.811 0.000 . 1 . . . . 7 I HB . 17330 1 40 . 1 1 7 7 ILE HG12 H 1 1.447 0.002 . 2 . . . . 7 I HG12 . 17330 1 41 . 1 1 7 7 ILE HG13 H 1 1.121 0.002 . 2 . . . . 7 I HG13 . 17330 1 42 . 1 1 7 7 ILE HG21 H 1 0.840 0.001 . . . . . . 7 I QG2 . 17330 1 43 . 1 1 7 7 ILE HG22 H 1 0.840 0.001 . . . . . . 7 I QG2 . 17330 1 44 . 1 1 7 7 ILE HG23 H 1 0.840 0.001 . . . . . . 7 I QG2 . 17330 1 45 . 1 1 7 7 ILE HD11 H 1 0.819 0.000 . . . . . . 7 I QD1 . 17330 1 46 . 1 1 7 7 ILE HD12 H 1 0.819 0.000 . . . . . . 7 I QD1 . 17330 1 47 . 1 1 7 7 ILE HD13 H 1 0.819 0.000 . . . . . . 7 I QD1 . 17330 1 48 . 1 1 8 8 SER H H 1 8.038 0.002 . 1 . . . . 8 S HN . 17330 1 49 . 1 1 8 8 SER HA H 1 4.324 0.000 . 1 . . . . 8 S HA . 17330 1 50 . 1 1 8 8 SER HB2 H 1 3.897 0.004 . 2 . . . . 8 S HB2 . 17330 1 51 . 1 1 8 8 SER HB3 H 1 3.817 0.001 . 2 . . . . 8 S HB3 . 17330 1 52 . 1 1 9 9 ASP H H 1 8.184 0.002 . 1 . . . . 9 D HN . 17330 1 53 . 1 1 9 9 ASP HA H 1 4.544 0.000 . 1 . . . . 9 D HA . 17330 1 54 . 1 1 9 9 ASP HB2 H 1 2.666 0.000 . 2 . . . . 9 D HB2 . 17330 1 55 . 1 1 9 9 ASP HB3 H 1 2.643 0.001 . 2 . . . . 9 D HB3 . 17330 1 56 . 1 1 10 10 TYR H H 1 8.092 0.002 . 1 . . . . 10 Y HN . 17330 1 57 . 1 1 10 10 TYR HA H 1 4.342 0.002 . 1 . . . . 10 Y HA . 17330 1 58 . 1 1 10 10 TYR HB2 H 1 3.018 0.002 . 2 . . . . 10 Y HB2 . 17330 1 59 . 1 1 10 10 TYR HB3 H 1 2.853 0.001 . 2 . . . . 10 Y HB3 . 17330 1 60 . 1 1 10 10 TYR HD1 H 1 7.006 0.003 . 3 . . . . 10 Y QD . 17330 1 61 . 1 1 10 10 TYR HD2 H 1 7.006 0.003 . 3 . . . . 10 Y QD . 17330 1 62 . 1 1 10 10 TYR HE1 H 1 6.760 0.002 . 3 . . . . 10 Y QE . 17330 1 63 . 1 1 10 10 TYR HE2 H 1 6.760 0.002 . 3 . . . . 10 Y QE . 17330 1 64 . 1 1 11 11 SER H H 1 8.019 0.001 . 1 . . . . 11 S HN . 17330 1 65 . 1 1 11 11 SER HA H 1 4.212 0.003 . 1 . . . . 11 S HA . 17330 1 66 . 1 1 11 11 SER HB2 H 1 3.908 0.001 . 2 . . . . 11 S HB2 . 17330 1 67 . 1 1 11 11 SER HB3 H 1 3.860 0.002 . 2 . . . . 11 S HB3 . 17330 1 68 . 1 1 12 12 ILE H H 1 7.775 0.002 . 1 . . . . 12 I HN . 17330 1 69 . 1 1 12 12 ILE HA H 1 4.027 0.002 . 1 . . . . 12 I HA . 17330 1 70 . 1 1 12 12 ILE HB H 1 1.854 0.002 . 1 . . . . 12 I HB . 17330 1 71 . 1 1 12 12 ILE HG12 H 1 1.528 0.002 . 2 . . . . 12 I HG12 . 17330 1 72 . 1 1 12 12 ILE HG13 H 1 1.158 0.002 . 2 . . . . 12 I HG13 . 17330 1 73 . 1 1 12 12 ILE HG21 H 1 0.863 0.000 . . . . . . 12 I QG2 . 17330 1 74 . 1 1 12 12 ILE HG22 H 1 0.863 0.000 . . . . . . 12 I QG2 . 17330 1 75 . 1 1 12 12 ILE HG23 H 1 0.863 0.000 . . . . . . 12 I QG2 . 17330 1 76 . 1 1 12 12 ILE HD11 H 1 0.836 0.002 . . . . . . 12 I QD1 . 17330 1 77 . 1 1 12 12 ILE HD12 H 1 0.836 0.002 . . . . . . 12 I QD1 . 17330 1 78 . 1 1 12 12 ILE HD13 H 1 0.836 0.002 . . . . . . 12 I QD1 . 17330 1 79 . 1 1 13 13 ALA H H 1 7.870 0.002 . 1 . . . . 13 A HN . 17330 1 80 . 1 1 13 13 ALA HA H 1 4.174 0.002 . 1 . . . . 13 A HA . 17330 1 81 . 1 1 13 13 ALA HB1 H 1 1.345 0.001 . . . . . . 13 A QB . 17330 1 82 . 1 1 13 13 ALA HB2 H 1 1.345 0.001 . . . . . . 13 A QB . 17330 1 83 . 1 1 13 13 ALA HB3 H 1 1.345 0.001 . . . . . . 13 A QB . 17330 1 84 . 1 1 14 14 MET H H 1 8.015 0.001 . 1 . . . . 14 M HN . 17330 1 85 . 1 1 14 14 MET HA H 1 4.315 0.001 . 1 . . . . 14 M HA . 17330 1 86 . 1 1 14 14 MET HB2 H 1 2.005 0.001 . 2 . . . . 14 M QB . 17330 1 87 . 1 1 14 14 MET HB3 H 1 2.005 0.001 . 2 . . . . 14 M QB . 17330 1 88 . 1 1 14 14 MET HG2 H 1 2.522 0.002 . 2 . . . . 14 M HG2 . 17330 1 89 . 1 1 14 14 MET HG3 H 1 2.405 0.000 . 2 . . . . 14 M HG3 . 17330 1 90 . 1 1 15 15 ASP H H 1 8.061 0.001 . 1 . . . . 15 D HN . 17330 1 91 . 1 1 15 15 ASP HA H 1 4.548 0.000 . 1 . . . . 15 D HA . 17330 1 92 . 1 1 15 15 ASP HB2 H 1 2.905 0.002 . 2 . . . . 15 D HB2 . 17330 1 93 . 1 1 15 15 ASP HB3 H 1 2.795 0.000 . 2 . . . . 15 D HB3 . 17330 1 94 . 1 1 16 16 LYS H H 1 8.013 0.001 . 1 . . . . 16 K HN . 17330 1 95 . 1 1 16 16 LYS HA H 1 4.135 0.002 . 1 . . . . 16 K HA . 17330 1 96 . 1 1 16 16 LYS HB2 H 1 1.847 0.001 . 2 . . . . 16 K QB . 17330 1 97 . 1 1 16 16 LYS HB3 H 1 1.847 0.001 . 2 . . . . 16 K QB . 17330 1 98 . 1 1 16 16 LYS HG2 H 1 1.486 0.000 . 2 . . . . 16 K HG2 . 17330 1 99 . 1 1 16 16 LYS HG3 H 1 1.440 0.000 . 2 . . . . 16 K HG3 . 17330 1 100 . 1 1 17 17 ILE H H 1 7.633 0.002 . 1 . . . . 17 I HN . 17330 1 101 . 1 1 17 17 ILE HA H 1 3.935 0.002 . 1 . . . . 17 I HA . 17330 1 102 . 1 1 17 17 ILE HB H 1 1.841 0.003 . 1 . . . . 17 I HB . 17330 1 103 . 1 1 17 17 ILE HG12 H 1 1.442 0.000 . 2 . . . . 17 I HG12 . 17330 1 104 . 1 1 17 17 ILE HG13 H 1 1.142 0.001 . 2 . . . . 17 I HG13 . 17330 1 105 . 1 1 17 17 ILE HG21 H 1 0.745 0.002 . . . . . . 17 I QG2 . 17330 1 106 . 1 1 17 17 ILE HG22 H 1 0.745 0.002 . . . . . . 17 I QG2 . 17330 1 107 . 1 1 17 17 ILE HG23 H 1 0.745 0.002 . . . . . . 17 I QG2 . 17330 1 108 . 1 1 18 18 HIS H H 1 8.303 0.002 . 1 . . . . 18 H HN . 17330 1 109 . 1 1 18 18 HIS HA H 1 4.769 0.002 . 1 . . . . 18 H HA . 17330 1 110 . 1 1 18 18 HIS HB2 H 1 3.440 0.001 . 2 . . . . 18 H HB2 . 17330 1 111 . 1 1 18 18 HIS HB3 H 1 3.226 0.001 . 2 . . . . 18 H HB3 . 17330 1 112 . 1 1 18 18 HIS HD2 H 1 7.387 0.002 . 1 . . . . 18 H HD2 . 17330 1 113 . 1 1 19 19 GLN H H 1 8.619 0.003 . 1 . . . . 19 Q HN . 17330 1 114 . 1 1 19 19 GLN HA H 1 4.183 0.003 . 1 . . . . 19 Q HA . 17330 1 115 . 1 1 19 19 GLN HB2 H 1 2.230 0.002 . 2 . . . . 19 Q QB . 17330 1 116 . 1 1 19 19 GLN HB3 H 1 2.230 0.002 . 2 . . . . 19 Q QB . 17330 1 117 . 1 1 19 19 GLN HG2 H 1 2.509 0.004 . 2 . . . . 19 Q HG2 . 17330 1 118 . 1 1 19 19 GLN HG3 H 1 2.370 0.002 . 2 . . . . 19 Q HG3 . 17330 1 119 . 1 1 19 19 GLN HE21 H 1 7.344 0.001 . 2 . . . . 19 Q HE21 . 17330 1 120 . 1 1 19 19 GLN HE22 H 1 6.798 0.001 . 2 . . . . 19 Q HE22 . 17330 1 121 . 1 1 20 20 GLN H H 1 8.621 0.002 . 1 . . . . 20 Q HN . 17330 1 122 . 1 1 20 20 GLN HA H 1 4.079 0.002 . 1 . . . . 20 Q HA . 17330 1 123 . 1 1 20 20 GLN HB2 H 1 2.198 0.002 . 2 . . . . 20 Q HB2 . 17330 1 124 . 1 1 20 20 GLN HB3 H 1 2.128 0.001 . 2 . . . . 20 Q HB3 . 17330 1 125 . 1 1 20 20 GLN HG2 H 1 2.458 0.002 . 2 . . . . 20 Q QG . 17330 1 126 . 1 1 20 20 GLN HG3 H 1 2.458 0.002 . 2 . . . . 20 Q QG . 17330 1 127 . 1 1 20 20 GLN HE21 H 1 7.478 0.000 . 2 . . . . 20 Q HE21 . 17330 1 128 . 1 1 20 20 GLN HE22 H 1 6.826 0.002 . 2 . . . . 20 Q HE22 . 17330 1 129 . 1 1 21 21 ASP H H 1 8.119 0.002 . 1 . . . . 21 D HN . 17330 1 130 . 1 1 21 21 ASP HA H 1 4.587 0.001 . 1 . . . . 21 D HA . 17330 1 131 . 1 1 21 21 ASP HB2 H 1 2.924 0.001 . 2 . . . . 21 D HB2 . 17330 1 132 . 1 1 21 21 ASP HB3 H 1 2.770 0.001 . 2 . . . . 21 D HB3 . 17330 1 133 . 1 1 22 22 PHE H H 1 8.099 0.001 . 1 . . . . 22 F HN . 17330 1 134 . 1 1 22 22 PHE HA H 1 4.483 0.002 . 1 . . . . 22 F HA . 17330 1 135 . 1 1 22 22 PHE HB2 H 1 3.307 0.002 . 2 . . . . 22 F HB2 . 17330 1 136 . 1 1 22 22 PHE HB3 H 1 3.260 0.001 . 2 . . . . 22 F HB3 . 17330 1 137 . 1 1 22 22 PHE HD1 H 1 7.215 0.002 . 3 . . . . 22 F QD . 17330 1 138 . 1 1 22 22 PHE HD2 H 1 7.215 0.002 . 3 . . . . 22 F QD . 17330 1 139 . 1 1 22 22 PHE HE1 H 1 7.185 0.001 . 3 . . . . 22 F QE . 17330 1 140 . 1 1 22 22 PHE HE2 H 1 7.185 0.001 . 3 . . . . 22 F QE . 17330 1 141 . 1 1 23 23 VAL H H 1 8.287 0.002 . 1 . . . . 23 V HN . 17330 1 142 . 1 1 23 23 VAL HA H 1 3.445 0.003 . 1 . . . . 23 V HA . 17330 1 143 . 1 1 23 23 VAL HB H 1 2.201 0.002 . 1 . . . . 23 V HB . 17330 1 144 . 1 1 23 23 VAL HG11 H 1 1.143 0.001 . . . . . . 23 V QG1 . 17330 1 145 . 1 1 23 23 VAL HG12 H 1 1.143 0.001 . . . . . . 23 V QG1 . 17330 1 146 . 1 1 23 23 VAL HG13 H 1 1.143 0.001 . . . . . . 23 V QG1 . 17330 1 147 . 1 1 23 23 VAL HG21 H 1 0.977 0.002 . . . . . . 23 V QG2 . 17330 1 148 . 1 1 23 23 VAL HG22 H 1 0.977 0.002 . . . . . . 23 V QG2 . 17330 1 149 . 1 1 23 23 VAL HG23 H 1 0.977 0.002 . . . . . . 23 V QG2 . 17330 1 150 . 1 1 24 24 ASN H H 1 8.371 0.001 . 1 . . . . 24 N HN . 17330 1 151 . 1 1 24 24 ASN HA H 1 4.451 0.002 . 1 . . . . 24 N HA . 17330 1 152 . 1 1 24 24 ASN HB2 H 1 2.992 0.002 . 2 . . . . 24 N HB2 . 17330 1 153 . 1 1 24 24 ASN HB3 H 1 2.825 0.002 . 2 . . . . 24 N HB3 . 17330 1 154 . 1 1 24 24 ASN HD21 H 1 7.743 0.001 . 2 . . . . 24 N HD21 . 17330 1 155 . 1 1 24 24 ASN HD22 H 1 6.897 0.002 . 2 . . . . 24 N HD22 . 17330 1 156 . 1 1 25 25 TRP H H 1 8.086 0.002 . 1 . . . . 25 W HN . 17330 1 157 . 1 1 25 25 TRP HA H 1 4.222 0.002 . 1 . . . . 25 W HA . 17330 1 158 . 1 1 25 25 TRP HB2 H 1 3.562 0.001 . 2 . . . . 25 W HB2 . 17330 1 159 . 1 1 25 25 TRP HB3 H 1 3.309 0.001 . 2 . . . . 25 W HB3 . 17330 1 160 . 1 1 25 25 TRP HD1 H 1 7.286 0.001 . 1 . . . . 25 W HD1 . 17330 1 161 . 1 1 25 25 TRP HE1 H 1 10.239 0.002 . 1 . . . . 25 W HE1 . 17330 1 162 . 1 1 25 25 TRP HE3 H 1 7.251 0.003 . 1 . . . . 25 W HE3 . 17330 1 163 . 1 1 25 25 TRP HZ2 H 1 7.385 0.003 . 1 . . . . 25 W HZ2 . 17330 1 164 . 1 1 25 25 TRP HZ3 H 1 6.834 0.002 . 1 . . . . 25 W HZ3 . 17330 1 165 . 1 1 25 25 TRP HH2 H 1 7.009 0.002 . 1 . . . . 25 W HH2 . 17330 1 166 . 1 1 26 26 LEU H H 1 8.379 0.002 . 1 . . . . 26 L HN . 17330 1 167 . 1 1 26 26 LEU HA H 1 3.441 0.001 . 1 . . . . 26 L HA . 17330 1 168 . 1 1 26 26 LEU HB2 H 1 1.698 0.002 . 2 . . . . 26 L HB2 . 17330 1 169 . 1 1 26 26 LEU HB3 H 1 1.444 0.002 . 2 . . . . 26 L HB3 . 17330 1 170 . 1 1 26 26 LEU HG H 1 1.573 0.002 . 1 . . . . 26 L HG . 17330 1 171 . 1 1 26 26 LEU HD11 H 1 0.810 0.002 . . . . . . 26 L QD1 . 17330 1 172 . 1 1 26 26 LEU HD12 H 1 0.810 0.002 . . . . . . 26 L QD1 . 17330 1 173 . 1 1 26 26 LEU HD13 H 1 0.810 0.002 . . . . . . 26 L QD1 . 17330 1 174 . 1 1 26 26 LEU HD21 H 1 0.724 0.001 . . . . . . 26 L QD2 . 17330 1 175 . 1 1 26 26 LEU HD22 H 1 0.724 0.001 . . . . . . 26 L QD2 . 17330 1 176 . 1 1 26 26 LEU HD23 H 1 0.724 0.001 . . . . . . 26 L QD2 . 17330 1 177 . 1 1 27 27 LEU H H 1 8.254 0.002 . 1 . . . . 27 L HN . 17330 1 178 . 1 1 27 27 LEU HA H 1 3.930 0.002 . 1 . . . . 27 L HA . 17330 1 179 . 1 1 27 27 LEU HB2 H 1 1.847 0.003 . 2 . . . . 27 L QB . 17330 1 180 . 1 1 27 27 LEU HB3 H 1 1.847 0.003 . 2 . . . . 27 L QB . 17330 1 181 . 1 1 27 27 LEU HG H 1 1.500 0.003 . 1 . . . . 27 L HG . 17330 1 182 . 1 1 27 27 LEU HD11 H 1 0.891 0.001 . . . . . . 27 L QD1 . 17330 1 183 . 1 1 27 27 LEU HD12 H 1 0.891 0.001 . . . . . . 27 L QD1 . 17330 1 184 . 1 1 27 27 LEU HD13 H 1 0.891 0.001 . . . . . . 27 L QD1 . 17330 1 185 . 1 1 27 27 LEU HD21 H 1 0.826 0.001 . . . . . . 27 L QD2 . 17330 1 186 . 1 1 27 27 LEU HD22 H 1 0.826 0.001 . . . . . . 27 L QD2 . 17330 1 187 . 1 1 27 27 LEU HD23 H 1 0.826 0.001 . . . . . . 27 L QD2 . 17330 1 188 . 1 1 28 28 ALA H H 1 7.614 0.002 . 1 . . . . 28 A HN . 17330 1 189 . 1 1 28 28 ALA HA H 1 4.158 0.002 . 1 . . . . 28 A HA . 17330 1 190 . 1 1 28 28 ALA HB1 H 1 1.402 0.002 . . . . . . 28 A QB . 17330 1 191 . 1 1 28 28 ALA HB2 H 1 1.402 0.002 . . . . . . 28 A QB . 17330 1 192 . 1 1 28 28 ALA HB3 H 1 1.402 0.002 . . . . . . 28 A QB . 17330 1 193 . 1 1 29 29 GLN H H 1 7.642 0.002 . 1 . . . . 29 Q HN . 17330 1 194 . 1 1 29 29 GLN HA H 1 3.935 0.002 . 1 . . . . 29 Q HA . 17330 1 195 . 1 1 29 29 GLN HB2 H 1 1.943 0.001 . 2 . . . . 29 Q HB2 . 17330 1 196 . 1 1 29 29 GLN HB3 H 1 1.683 0.000 . 2 . . . . 29 Q HB3 . 17330 1 197 . 1 1 29 29 GLN HG2 H 1 1.859 0.001 . 2 . . . . 29 Q QG . 17330 1 198 . 1 1 29 29 GLN HG3 H 1 1.859 0.001 . 2 . . . . 29 Q QG . 17330 1 199 . 1 1 29 29 GLN HE21 H 1 6.337 0.003 . 2 . . . . 29 Q HE21 . 17330 1 200 . 1 1 29 29 GLN HE22 H 1 6.285 0.003 . 2 . . . . 29 Q HE22 . 17330 1 201 . 1 1 30 30 LYS H H 1 7.655 0.001 . 1 . . . . 30 K HN . 17330 1 202 . 1 1 30 30 LYS HA H 1 4.094 0.001 . 1 . . . . 30 K HA . 17330 1 203 . 1 1 30 30 LYS HB2 H 1 1.855 0.002 . 2 . . . . 30 K HB2 . 17330 1 204 . 1 1 30 30 LYS HB3 H 1 1.747 0.001 . 2 . . . . 30 K HB3 . 17330 1 205 . 1 1 30 30 LYS HG2 H 1 1.438 0.000 . 2 . . . . 30 K QG . 17330 1 206 . 1 1 30 30 LYS HG3 H 1 1.438 0.000 . 2 . . . . 30 K QG . 17330 1 207 . 1 1 30 30 LYS HD2 H 1 1.686 0.000 . 2 . . . . 30 K QD . 17330 1 208 . 1 1 30 30 LYS HD3 H 1 1.686 0.000 . 2 . . . . 30 K QD . 17330 1 209 . 1 1 31 31 GLY H H 1 8.105 0.001 . 1 . . . . 31 G HN . 17330 1 210 . 1 1 31 31 GLY HA2 H 1 3.933 0.001 . . . . . . 31 G HA2 . 17330 1 211 . 1 1 31 31 GLY HA3 H 1 3.901 0.002 . 2 . . . . 31 G HA3 . 17330 1 212 . 1 1 32 32 LYS H H 1 7.801 0.002 . 1 . . . . 32 K HN . 17330 1 213 . 1 1 32 32 LYS HA H 1 4.290 0.000 . 1 . . . . 32 K HA . 17330 1 214 . 1 1 32 32 LYS HB2 H 1 1.829 0.002 . 2 . . . . 32 K HB2 . 17330 1 215 . 1 1 32 32 LYS HB3 H 1 1.741 0.002 . 2 . . . . 32 K HB3 . 17330 1 216 . 1 1 32 32 LYS HG2 H 1 1.420 0.000 . 2 . . . . 32 K QG . 17330 1 217 . 1 1 32 32 LYS HG3 H 1 1.420 0.000 . 2 . . . . 32 K QG . 17330 1 218 . 1 1 32 32 LYS HD2 H 1 1.352 0.000 . 2 . . . . 32 K QD . 17330 1 219 . 1 1 32 32 LYS HD3 H 1 1.352 0.000 . 2 . . . . 32 K QD . 17330 1 220 . 1 1 33 33 LYS H H 1 8.117 0.002 . 1 . . . . 33 K HN . 17330 1 221 . 1 1 33 33 LYS HA H 1 4.218 0.002 . 1 . . . . 33 K HA . 17330 1 222 . 1 1 33 33 LYS HB2 H 1 1.797 0.003 . 2 . . . . 33 K HB2 . 17330 1 223 . 1 1 33 33 LYS HB3 H 1 1.714 0.001 . 2 . . . . 33 K HB3 . 17330 1 224 . 1 1 33 33 LYS HG2 H 1 1.404 0.000 . 2 . . . . 33 K HG2 . 17330 1 225 . 1 1 33 33 LYS HG3 H 1 1.350 0.000 . 2 . . . . 33 K HG3 . 17330 1 226 . 1 1 34 34 ASN H H 1 8.281 0.001 . 1 . . . . 34 N HN . 17330 1 227 . 1 1 34 34 ASN HA H 1 4.613 0.000 . 1 . . . . 34 N HA . 17330 1 228 . 1 1 34 34 ASN HB2 H 1 2.635 0.001 . 2 . . . . 34 N QB . 17330 1 229 . 1 1 34 34 ASN HB3 H 1 2.635 0.001 . 2 . . . . 34 N QB . 17330 1 230 . 1 1 34 34 ASN HD21 H 1 7.434 0.001 . 2 . . . . 34 N HD21 . 17330 1 231 . 1 1 34 34 ASN HD22 H 1 6.771 0.002 . 2 . . . . 34 N HD22 . 17330 1 232 . 1 1 35 35 ASP H H 1 8.168 0.002 . 1 . . . . 35 D HN . 17330 1 233 . 1 1 35 35 ASP HA H 1 4.614 0.001 . 1 . . . . 35 D HA . 17330 1 234 . 1 1 35 35 ASP HB2 H 1 2.673 0.002 . 2 . . . . 35 D HB2 . 17330 1 235 . 1 1 35 35 ASP HB3 H 1 2.621 0.002 . 2 . . . . 35 D HB3 . 17330 1 236 . 1 1 36 36 TRP H H 1 7.974 0.002 . 1 . . . . 36 W HN . 17330 1 237 . 1 1 36 36 TRP HA H 1 4.574 0.000 . 1 . . . . 36 W HA . 17330 1 238 . 1 1 36 36 TRP HB2 H 1 3.286 0.001 . 2 . . . . 36 W QB . 17330 1 239 . 1 1 36 36 TRP HB3 H 1 3.286 0.001 . 2 . . . . 36 W QB . 17330 1 240 . 1 1 36 36 TRP HD1 H 1 7.295 0.002 . 1 . . . . 36 W HD1 . 17330 1 241 . 1 1 36 36 TRP HE1 H 1 10.215 0.000 . 1 . . . . 36 W HE1 . 17330 1 242 . 1 1 36 36 TRP HE3 H 1 7.572 0.001 . 1 . . . . 36 W HE3 . 17330 1 243 . 1 1 36 36 TRP HZ2 H 1 7.458 0.002 . 1 . . . . 36 W HZ2 . 17330 1 244 . 1 1 36 36 TRP HZ3 H 1 7.073 0.000 . 1 . . . . 36 W HZ3 . 17330 1 245 . 1 1 36 36 TRP HH2 H 1 7.149 0.000 . 1 . . . . 36 W HH2 . 17330 1 246 . 1 1 37 37 LYS H H 1 7.860 0.002 . 1 . . . . 37 K HN . 17330 1 247 . 1 1 37 37 LYS HA H 1 4.067 0.001 . 1 . . . . 37 K HA . 17330 1 248 . 1 1 37 37 LYS HB2 H 1 1.500 0.001 . 2 . . . . 37 K QB . 17330 1 249 . 1 1 37 37 LYS HB3 H 1 1.500 0.001 . 2 . . . . 37 K QB . 17330 1 250 . 1 1 37 37 LYS HG2 H 1 1.054 0.002 . 2 . . . . 37 K QG . 17330 1 251 . 1 1 37 37 LYS HG3 H 1 1.054 0.002 . 2 . . . . 37 K QG . 17330 1 252 . 1 1 37 37 LYS HD2 H 1 1.601 0.002 . 2 . . . . 37 K QD . 17330 1 253 . 1 1 37 37 LYS HD3 H 1 1.601 0.002 . 2 . . . . 37 K QD . 17330 1 254 . 1 1 38 38 HIS H H 1 8.094 0.002 . 1 . . . . 38 H HN . 17330 1 255 . 1 1 38 38 HIS HA H 1 4.602 0.001 . 1 . . . . 38 H HA . 17330 1 256 . 1 1 38 38 HIS HB2 H 1 3.090 0.002 . 2 . . . . 38 H QB . 17330 1 257 . 1 1 38 38 HIS HB3 H 1 3.090 0.002 . 2 . . . . 38 H QB . 17330 1 258 . 1 1 39 39 ASN H H 1 8.349 0.002 . 1 . . . . 39 N HN . 17330 1 259 . 1 1 39 39 ASN HA H 1 4.700 0.000 . 1 . . . . 39 N HA . 17330 1 260 . 1 1 39 39 ASN HB2 H 1 2.729 0.002 . 2 . . . . 39 N QB . 17330 1 261 . 1 1 39 39 ASN HB3 H 1 2.729 0.002 . 2 . . . . 39 N QB . 17330 1 262 . 1 1 39 39 ASN HD21 H 1 6.863 0.001 . 2 . . . . 39 N HD21 . 17330 1 263 . 1 1 39 39 ASN HD22 H 1 7.515 0.000 . 2 . . . . 39 N HD22 . 17330 1 264 . 1 1 40 40 ILE H H 1 8.068 0.003 . 1 . . . . 40 I HN . 17330 1 265 . 1 1 40 40 ILE HA H 1 4.261 0.000 . 1 . . . . 40 I HA . 17330 1 266 . 1 1 40 40 ILE HB H 1 1.927 0.004 . 1 . . . . 40 I HB . 17330 1 267 . 1 1 40 40 ILE HG12 H 1 1.469 0.001 . 2 . . . . 40 I HG12 . 17330 1 268 . 1 1 40 40 ILE HG13 H 1 1.190 0.001 . 2 . . . . 40 I HG13 . 17330 1 269 . 1 1 40 40 ILE HG21 H 1 0.913 0.001 . . . . . . 40 I QG2 . 17330 1 270 . 1 1 40 40 ILE HG22 H 1 0.913 0.001 . . . . . . 40 I QG2 . 17330 1 271 . 1 1 40 40 ILE HG23 H 1 0.913 0.001 . . . . . . 40 I QG2 . 17330 1 272 . 1 1 41 41 THR H H 1 8.088 0.002 . 1 . . . . 41 T HN . 17330 1 273 . 1 1 41 41 THR HA H 1 4.372 0.000 . 1 . . . . 41 T HA . 17330 1 274 . 1 1 42 42 GLN H H 1 7.952 0.002 . 1 . . . . 42 Q HN . 17330 1 275 . 1 1 42 42 GLN HA H 1 4.198 0.000 . 1 . . . . 42 Q HA . 17330 1 stop_ save_