################################### # 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 16000 _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' . . . 16000 1 2 '2D 1H-1H NOESY' . . . 16000 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 SER H H 1 8.474 . . . . . . . 462 S HN . 16000 1 2 . 1 1 1 1 SER HA H 1 4.223 . . . . . . . 462 S HA . 16000 1 3 . 1 1 1 1 SER HB2 H 1 3.997 . . . . . . . 462 S HB1 . 16000 1 4 . 1 1 1 1 SER HB3 H 1 3.997 . . . . . . . 462 S HB2 . 16000 1 5 . 1 1 2 2 VAL H H 1 7.605 . . . . . . . 463 V HN . 16000 1 6 . 1 1 2 2 VAL HA H 1 3.822 . . . . . . . 463 V HA . 16000 1 7 . 1 1 2 2 VAL HB H 1 2.254 . . . . . . . 463 V HB . 16000 1 8 . 1 1 2 2 VAL HG11 H 1 1.146 . . . . . . . 463 V HG11 . 16000 1 9 . 1 1 2 2 VAL HG12 H 1 1.146 . . . . . . . 463 V HG11 . 16000 1 10 . 1 1 2 2 VAL HG13 H 1 1.146 . . . . . . . 463 V HG11 . 16000 1 11 . 1 1 2 2 VAL HG21 H 1 1.009 . . . . . . . 463 V HG21 . 16000 1 12 . 1 1 2 2 VAL HG22 H 1 1.009 . . . . . . . 463 V HG21 . 16000 1 13 . 1 1 2 2 VAL HG23 H 1 1.009 . . . . . . . 463 V HG21 . 16000 1 14 . 1 1 3 3 ILE H H 1 8.231 . . . . . . . 464 I HN . 16000 1 15 . 1 1 3 3 ILE HA H 1 3.554 . . . . . . . 464 I HA . 16000 1 16 . 1 1 3 3 ILE HB H 1 1.969 . . . . . . . 464 I HB . 16000 1 17 . 1 1 3 3 ILE HD11 H 1 0.712 . . . . . . . 464 I HD11 . 16000 1 18 . 1 1 3 3 ILE HD12 H 1 0.712 . . . . . . . 464 I HD11 . 16000 1 19 . 1 1 3 3 ILE HD13 H 1 0.712 . . . . . . . 464 I HD11 . 16000 1 20 . 1 1 3 3 ILE HG12 H 1 1.164 . . . . . . . 464 I HG11 . 16000 1 21 . 1 1 3 3 ILE HG13 H 1 1.164 . . . . . . . 464 I HG12 . 16000 1 22 . 1 1 4 4 ARG H H 1 8.643 . . . . . . . 465 R HN . 16000 1 23 . 1 1 4 4 ARG HA H 1 3.812 . . . . . . . 465 R HA . 16000 1 24 . 1 1 4 4 ARG HB2 H 1 1.986 . . . . . . . 465 R HB1 . 16000 1 25 . 1 1 4 4 ARG HB3 H 1 1.986 . . . . . . . 465 R HB2 . 16000 1 26 . 1 1 4 4 ARG HG2 H 1 1.695 . . . . . . . 465 R HG1 . 16000 1 27 . 1 1 4 4 ARG HG3 H 1 1.695 . . . . . . . 465 R HG2 . 16000 1 28 . 1 1 5 5 SER H H 1 7.859 . . . . . . . 466 S HN . 16000 1 29 . 1 1 5 5 SER HA H 1 4.334 . . . . . . . 466 S HA . 16000 1 30 . 1 1 5 5 SER HB2 H 1 4.167 . . . . . . . 466 S HB1 . 16000 1 31 . 1 1 5 5 SER HB3 H 1 4.167 . . . . . . . 466 S HB2 . 16000 1 32 . 1 1 6 6 ILE H H 1 8.270 . . . . . . . 467 I HN . 16000 1 33 . 1 1 6 6 ILE HA H 1 3.818 . . . . . . . 467 I HA . 16000 1 34 . 1 1 6 6 ILE HB H 1 2.257 . . . . . . . 467 I HB . 16000 1 35 . 1 1 6 6 ILE HD11 H 1 0.932 . . . . . . . 467 I HD11 . 16000 1 36 . 1 1 6 6 ILE HD12 H 1 0.932 . . . . . . . 467 I HD11 . 16000 1 37 . 1 1 6 6 ILE HD13 H 1 0.932 . . . . . . . 467 I HD11 . 16000 1 38 . 1 1 6 6 ILE HG12 H 1 2.192 . . . . . . . 467 I HG11 . 16000 1 39 . 1 1 6 6 ILE HG13 H 1 2.192 . . . . . . . 467 I HG12 . 16000 1 40 . 1 1 6 6 ILE HG21 H 1 1.164 . . . . . . . 467 I HG21 . 16000 1 41 . 1 1 6 6 ILE HG22 H 1 1.164 . . . . . . . 467 I HG21 . 16000 1 42 . 1 1 6 6 ILE HG23 H 1 1.164 . . . . . . . 467 I HG21 . 16000 1 43 . 1 1 7 7 ILE H H 1 8.052 . . . . . . . 468 I HN . 16000 1 44 . 1 1 7 7 ILE HA H 1 3.486 . . . . . . . 468 I HA . 16000 1 45 . 1 1 7 7 ILE HB H 1 2.224 . . . . . . . 468 I HB . 16000 1 46 . 1 1 7 7 ILE HD11 H 1 1.056 . . . . . . . 468 I HD11 . 16000 1 47 . 1 1 7 7 ILE HD12 H 1 1.056 . . . . . . . 468 I HD11 . 16000 1 48 . 1 1 7 7 ILE HD13 H 1 1.056 . . . . . . . 468 I HD11 . 16000 1 49 . 1 1 7 7 ILE HG12 H 1 2.160 . . . . . . . 468 I HG11 . 16000 1 50 . 1 1 7 7 ILE HG13 H 1 2.160 . . . . . . . 468 I HG12 . 16000 1 51 . 1 1 7 7 ILE HG21 H 1 0.993 . . . . . . . 468 I HG21 . 16000 1 52 . 1 1 7 7 ILE HG22 H 1 0.993 . . . . . . . 468 I HG21 . 16000 1 53 . 1 1 7 7 ILE HG23 H 1 0.993 . . . . . . . 468 I HG21 . 16000 1 54 . 1 1 8 8 LYS H H 1 8.602 . . . . . . . 469 K HN . 16000 1 55 . 1 1 8 8 LYS HA H 1 4.034 . . . . . . . 469 K HA . 16000 1 56 . 1 1 8 8 LYS HB2 H 1 2.025 . . . . . . . 469 K HB1 . 16000 1 57 . 1 1 8 8 LYS HB3 H 1 2.025 . . . . . . . 469 K HB2 . 16000 1 58 . 1 1 8 8 LYS HD2 H 1 1.755 . . . . . . . 469 K HD1 . 16000 1 59 . 1 1 8 8 LYS HD3 H 1 1.755 . . . . . . . 469 K HD2 . 16000 1 60 . 1 1 8 8 LYS HG2 H 1 1.488 . . . . . . . 469 K HG1 . 16000 1 61 . 1 1 8 8 LYS HG3 H 1 1.488 . . . . . . . 469 K HG2 . 16000 1 62 . 1 1 9 9 SER H H 1 8.201 . . . . . . . 470 S HN . 16000 1 63 . 1 1 9 9 SER HA H 1 4.619 . . . . . . . 470 S HA . 16000 1 64 . 1 1 9 9 SER HB2 H 1 4.001 . . . . . . . 470 S HB1 . 16000 1 65 . 1 1 9 9 SER HB3 H 1 4.001 . . . . . . . 470 S HB2 . 16000 1 66 . 1 1 10 10 SER H H 1 7.540 . . . . . . . 471 S HN . 16000 1 67 . 1 1 10 10 SER HA H 1 4.536 . . . . . . . 471 S HA . 16000 1 68 . 1 1 10 10 SER HB2 H 1 4.195 . . . . . . . 471 S HB1 . 16000 1 69 . 1 1 10 10 SER HB3 H 1 4.195 . . . . . . . 471 S HB2 . 16000 1 70 . 1 1 11 11 ARG H H 1 9.245 . . . . . . . 472 R HN . 16000 1 71 . 1 1 11 11 ARG HA H 1 4.646 . . . . . . . 472 R HA . 16000 1 72 . 1 1 11 11 ARG HB2 H 1 2.077 . . . . . . . 472 R HB1 . 16000 1 73 . 1 1 11 11 ARG HB3 H 1 2.275 . . . . . . . 472 R HB2 . 16000 1 74 . 1 1 11 11 ARG HG2 H 1 1.774 . . . . . . . 472 R HG1 . 16000 1 75 . 1 1 11 11 ARG HG3 H 1 1.774 . . . . . . . 472 R HG2 . 16000 1 76 . 1 1 12 12 LEU H H 1 6.980 . . . . . . . 473 L HN . 16000 1 77 . 1 1 12 12 LEU HA H 1 3.959 . . . . . . . 473 L HA . 16000 1 78 . 1 1 12 12 LEU HB2 H 1 1.557 . . . . . . . 473 L HB1 . 16000 1 79 . 1 1 12 12 LEU HB3 H 1 1.690 . . . . . . . 473 L HB2 . 16000 1 80 . 1 1 12 12 LEU HD11 H 1 0.778 . . . . . . . 473 L HD11 . 16000 1 81 . 1 1 12 12 LEU HD12 H 1 0.778 . . . . . . . 473 L HD11 . 16000 1 82 . 1 1 12 12 LEU HD13 H 1 0.778 . . . . . . . 473 L HD11 . 16000 1 83 . 1 1 12 12 LEU HD21 H 1 0.709 . . . . . . . 473 L HD21 . 16000 1 84 . 1 1 12 12 LEU HD22 H 1 0.709 . . . . . . . 473 L HD21 . 16000 1 85 . 1 1 12 12 LEU HD23 H 1 0.709 . . . . . . . 473 L HD21 . 16000 1 86 . 1 1 12 12 LEU HG H 1 1.389 . . . . . . . 473 L HG . 16000 1 87 . 1 1 13 13 GLU H H 1 9.121 . . . . . . . 474 E HN . 16000 1 88 . 1 1 13 13 GLU HA H 1 3.733 . . . . . . . 474 E HA . 16000 1 89 . 1 1 13 13 GLU HB2 H 1 2.106 . . . . . . . 474 E HB1 . 16000 1 90 . 1 1 13 13 GLU HB3 H 1 2.106 . . . . . . . 474 E HB2 . 16000 1 91 . 1 1 13 13 GLU HG2 H 1 2.418 . . . . . . . 474 E HG1 . 16000 1 92 . 1 1 13 13 GLU HG3 H 1 2.652 . . . . . . . 474 E HG2 . 16000 1 93 . 1 1 14 14 GLU H H 1 9.127 . . . . . . . 475 E HN . 16000 1 94 . 1 1 14 14 GLU HA H 1 4.296 . . . . . . . 475 E HA . 16000 1 95 . 1 1 14 14 GLU HB2 H 1 2.210 . . . . . . . 475 E HB1 . 16000 1 96 . 1 1 14 14 GLU HB3 H 1 2.210 . . . . . . . 475 E HB2 . 16000 1 97 . 1 1 14 14 GLU HG2 H 1 2.520 . . . . . . . 475 E HG1 . 16000 1 98 . 1 1 14 14 GLU HG3 H 1 2.520 . . . . . . . 475 E HG2 . 16000 1 99 . 1 1 15 15 ASP H H 1 9.115 . . . . . . . 476 D HN . 16000 1 100 . 1 1 15 15 ASP HA H 1 4.448 . . . . . . . 476 D HA . 16000 1 101 . 1 1 15 15 ASP HB2 H 1 2.766 . . . . . . . 476 D HB1 . 16000 1 102 . 1 1 15 15 ASP HB3 H 1 2.766 . . . . . . . 476 D HB2 . 16000 1 103 . 1 1 16 16 ARG H H 1 7.386 . . . . . . . 477 R HN . 16000 1 104 . 1 1 16 16 ARG HA H 1 4.372 . . . . . . . 477 R HA . 16000 1 105 . 1 1 16 16 ARG HB2 H 1 1.825 . . . . . . . 477 R HB1 . 16000 1 106 . 1 1 16 16 ARG HB3 H 1 1.915 . . . . . . . 477 R HB2 . 16000 1 107 . 1 1 16 16 ARG HG2 H 1 1.496 . . . . . . . 477 R HG1 . 16000 1 108 . 1 1 16 16 ARG HG3 H 1 1.496 . . . . . . . 477 R HG2 . 16000 1 109 . 1 1 17 17 LYS H H 1 8.365 . . . . . . . 478 K HN . 16000 1 110 . 1 1 17 17 LYS HA H 1 3.766 . . . . . . . 478 K HA . 16000 1 111 . 1 1 17 17 LYS HB2 H 1 2.133 . . . . . . . 478 K HB1 . 16000 1 112 . 1 1 17 17 LYS HB3 H 1 2.133 . . . . . . . 478 K HB2 . 16000 1 113 . 1 1 17 17 LYS HD2 H 1 1.646 . . . . . . . 478 K HD1 . 16000 1 114 . 1 1 17 17 LYS HD3 H 1 1.646 . . . . . . . 478 K HD2 . 16000 1 115 . 1 1 17 17 LYS HG2 H 1 1.554 . . . . . . . 478 K HG1 . 16000 1 116 . 1 1 17 17 LYS HG3 H 1 1.554 . . . . . . . 478 K HG2 . 16000 1 117 . 1 1 18 18 ARG H H 1 8.139 . . . . . . . 479 R HN . 16000 1 118 . 1 1 18 18 ARG HA H 1 4.073 . . . . . . . 479 R HA . 16000 1 119 . 1 1 18 18 ARG HB2 H 1 1.934 . . . . . . . 479 R HB1 . 16000 1 120 . 1 1 18 18 ARG HB3 H 1 2.055 . . . . . . . 479 R HB2 . 16000 1 121 . 1 1 18 18 ARG HG2 H 1 1.718 . . . . . . . 479 R HG1 . 16000 1 122 . 1 1 18 18 ARG HG3 H 1 1.718 . . . . . . . 479 R HG2 . 16000 1 123 . 1 1 19 19 TYR H H 1 7.929 . . . . . . . 480 Y HN . 16000 1 124 . 1 1 19 19 TYR HA H 1 4.442 . . . . . . . 480 Y HA . 16000 1 125 . 1 1 19 19 TYR HB2 H 1 3.243 . . . . . . . 480 Y HB1 . 16000 1 126 . 1 1 19 19 TYR HB3 H 1 3.446 . . . . . . . 480 Y HB2 . 16000 1 127 . 1 1 19 19 TYR HD1 H 1 7.159 . . . . . . . 480 Y HD1 . 16000 1 128 . 1 1 19 19 TYR HD2 H 1 7.159 . . . . . . . 480 Y HD2 . 16000 1 129 . 1 1 19 19 TYR HE1 H 1 6.983 . . . . . . . 480 Y HE1 . 16000 1 130 . 1 1 19 19 TYR HE2 H 1 6.983 . . . . . . . 480 Y HE2 . 16000 1 131 . 1 1 20 20 LEU H H 1 8.595 . . . . . . . 481 L HN . 16000 1 132 . 1 1 20 20 LEU HA H 1 4.066 . . . . . . . 481 L HA . 16000 1 133 . 1 1 20 20 LEU HB2 H 1 2.200 . . . . . . . 481 L HB1 . 16000 1 134 . 1 1 20 20 LEU HB3 H 1 2.200 . . . . . . . 481 L HB2 . 16000 1 135 . 1 1 20 20 LEU HD11 H 1 0.925 . . . . . . . 481 L HD11 . 16000 1 136 . 1 1 20 20 LEU HD12 H 1 0.925 . . . . . . . 481 L HD11 . 16000 1 137 . 1 1 20 20 LEU HD13 H 1 0.925 . . . . . . . 481 L HD11 . 16000 1 138 . 1 1 20 20 LEU HD21 H 1 0.880 . . . . . . . 481 L HD21 . 16000 1 139 . 1 1 20 20 LEU HD22 H 1 0.880 . . . . . . . 481 L HD21 . 16000 1 140 . 1 1 20 20 LEU HD23 H 1 0.880 . . . . . . . 481 L HD21 . 16000 1 141 . 1 1 21 21 MET H H 1 8.609 . . . . . . . 482 M HN . 16000 1 142 . 1 1 21 21 MET HA H 1 4.108 . . . . . . . 482 M HA . 16000 1 143 . 1 1 21 21 MET HB2 H 1 1.599 . . . . . . . 482 M HB1 . 16000 1 144 . 1 1 21 21 MET HB3 H 1 2.425 . . . . . . . 482 M HB2 . 16000 1 145 . 1 1 21 21 MET HG2 H 1 2.695 . . . . . . . 482 M HG1 . 16000 1 146 . 1 1 21 21 MET HG3 H 1 2.907 . . . . . . . 482 M HG2 . 16000 1 147 . 1 1 22 22 THR H H 1 7.976 . . . . . . . 483 T HN . 16000 1 148 . 1 1 22 22 THR HA H 1 4.402 . . . . . . . 483 T HA . 16000 1 149 . 1 1 22 22 THR HB H 1 4.092 . . . . . . . 483 T HB . 16000 1 150 . 1 1 22 22 THR HG21 H 1 1.361 . . . . . . . 483 T HG21 . 16000 1 151 . 1 1 22 22 THR HG22 H 1 1.361 . . . . . . . 483 T HG21 . 16000 1 152 . 1 1 22 22 THR HG23 H 1 1.361 . . . . . . . 483 T HG21 . 16000 1 153 . 1 1 23 23 LEU H H 1 7.731 . . . . . . . 484 L HN . 16000 1 154 . 1 1 23 23 LEU HA H 1 4.041 . . . . . . . 484 L HA . 16000 1 155 . 1 1 23 23 LEU HB2 H 1 1.904 . . . . . . . 484 L HB1 . 16000 1 156 . 1 1 23 23 LEU HB3 H 1 1.904 . . . . . . . 484 L HB2 . 16000 1 157 . 1 1 23 23 LEU HD11 H 1 0.876 . . . . . . . 484 L HD11 . 16000 1 158 . 1 1 23 23 LEU HD12 H 1 0.876 . . . . . . . 484 L HD11 . 16000 1 159 . 1 1 23 23 LEU HD13 H 1 0.876 . . . . . . . 484 L HD11 . 16000 1 160 . 1 1 23 23 LEU HG H 1 1.486 . . . . . . . 484 L HG . 16000 1 161 . 1 1 24 24 LEU H H 1 7.937 . . . . . . . 485 L HN . 16000 1 162 . 1 1 24 24 LEU HA H 1 3.353 . . . . . . . 485 L HA . 16000 1 163 . 1 1 24 24 LEU HB2 H 1 2.041 . . . . . . . 485 L HB1 . 16000 1 164 . 1 1 24 24 LEU HB3 H 1 2.041 . . . . . . . 485 L HB2 . 16000 1 165 . 1 1 24 24 LEU HD11 H 1 1.032 . . . . . . . 485 L HD11 . 16000 1 166 . 1 1 24 24 LEU HD12 H 1 1.032 . . . . . . . 485 L HD11 . 16000 1 167 . 1 1 24 24 LEU HD13 H 1 1.032 . . . . . . . 485 L HD11 . 16000 1 168 . 1 1 24 24 LEU HD21 H 1 0.706 . . . . . . . 485 L HD21 . 16000 1 169 . 1 1 24 24 LEU HD22 H 1 0.706 . . . . . . . 485 L HD21 . 16000 1 170 . 1 1 24 24 LEU HD23 H 1 0.706 . . . . . . . 485 L HD21 . 16000 1 171 . 1 1 24 24 LEU HG H 1 1.263 . . . . . . . 485 L HG . 16000 1 172 . 1 1 25 25 ASP H H 1 7.647 . . . . . . . 486 D HN . 16000 1 173 . 1 1 25 25 ASP HA H 1 4.423 . . . . . . . 486 D HA . 16000 1 174 . 1 1 25 25 ASP HB2 H 1 2.796 . . . . . . . 486 D HB1 . 16000 1 175 . 1 1 25 25 ASP HB3 H 1 2.796 . . . . . . . 486 D HB2 . 16000 1 176 . 1 1 26 26 ASP H H 1 7.404 . . . . . . . 487 D HN . 16000 1 177 . 1 1 26 26 ASP HA H 1 4.424 . . . . . . . 487 D HA . 16000 1 178 . 1 1 26 26 ASP HB2 H 1 2.850 . . . . . . . 487 D HB1 . 16000 1 179 . 1 1 26 26 ASP HB3 H 1 2.664 . . . . . . . 487 D HB2 . 16000 1 180 . 1 1 27 27 ILE H H 1 7.493 . . . . . . . 488 I HN . 16000 1 181 . 1 1 27 27 ILE HA H 1 4.105 . . . . . . . 488 I HA . 16000 1 182 . 1 1 27 27 ILE HB H 1 1.965 . . . . . . . 488 I HB . 16000 1 183 . 1 1 27 27 ILE HD11 H 1 0.618 . . . . . . . 488 I HD11 . 16000 1 184 . 1 1 27 27 ILE HD12 H 1 0.618 . . . . . . . 488 I HD11 . 16000 1 185 . 1 1 27 27 ILE HD13 H 1 0.618 . . . . . . . 488 I HD11 . 16000 1 186 . 1 1 27 27 ILE HG12 H 1 1.272 . . . . . . . 488 I HG11 . 16000 1 187 . 1 1 27 27 ILE HG13 H 1 1.550 . . . . . . . 488 I HG12 . 16000 1 188 . 1 1 27 27 ILE HG21 H 1 0.862 . . . . . . . 488 I HG21 . 16000 1 189 . 1 1 27 27 ILE HG22 H 1 0.862 . . . . . . . 488 I HG21 . 16000 1 190 . 1 1 27 27 ILE HG23 H 1 0.862 . . . . . . . 488 I HG21 . 16000 1 191 . 1 1 28 28 LYS H H 1 9.161 . . . . . . . 489 K HN . 16000 1 192 . 1 1 28 28 LYS HA H 1 4.583 . . . . . . . 489 K HA . 16000 1 193 . 1 1 28 28 LYS HB2 H 1 1.868 . . . . . . . 489 K HB1 . 16000 1 194 . 1 1 28 28 LYS HB3 H 1 1.955 . . . . . . . 489 K HB2 . 16000 1 195 . 1 1 29 29 GLY H H 1 8.412 . . . . . . . 490 G HN . 16000 1 196 . 1 1 29 29 GLY HA2 H 1 4.380 . . . . . . . 490 G HA1 . 16000 1 197 . 1 1 31 31 ASN H H 1 8.269 . . . . . . . 492 N HN . 16000 1 198 . 1 1 31 31 ASN HA H 1 4.388 . . . . . . . 492 N HA . 16000 1 199 . 1 1 31 31 ASN HB2 H 1 2.822 . . . . . . . 492 N HB1 . 16000 1 200 . 1 1 31 31 ASN HB3 H 1 2.708 . . . . . . . 492 N HB2 . 16000 1 201 . 1 1 32 32 ASP H H 1 8.457 . . . . . . . 493 D HN . 16000 1 202 . 1 1 32 32 ASP HA H 1 4.530 . . . . . . . 493 D HA . 16000 1 203 . 1 1 32 32 ASP HB2 H 1 2.803 . . . . . . . 493 D HB1 . 16000 1 204 . 1 1 32 32 ASP HB3 H 1 2.803 . . . . . . . 493 D HB2 . 16000 1 205 . 1 1 33 33 LEU H H 1 8.311 . . . . . . . 494 L HN . 16000 1 206 . 1 1 33 33 LEU HA H 1 3.975 . . . . . . . 494 L HA . 16000 1 207 . 1 1 33 33 LEU HB2 H 1 1.762 . . . . . . . 494 L HB1 . 16000 1 208 . 1 1 33 33 LEU HB3 H 1 1.762 . . . . . . . 494 L HB2 . 16000 1 209 . 1 1 33 33 LEU HD11 H 1 0.866 . . . . . . . 494 L HD11 . 16000 1 210 . 1 1 33 33 LEU HD12 H 1 0.866 . . . . . . . 494 L HD11 . 16000 1 211 . 1 1 33 33 LEU HD13 H 1 0.866 . . . . . . . 494 L HD11 . 16000 1 212 . 1 1 33 33 LEU HD21 H 1 0.927 . . . . . . . 494 L HD21 . 16000 1 213 . 1 1 33 33 LEU HD22 H 1 0.927 . . . . . . . 494 L HD21 . 16000 1 214 . 1 1 33 33 LEU HD23 H 1 0.927 . . . . . . . 494 L HD21 . 16000 1 215 . 1 1 33 33 LEU HG H 1 1.855 . . . . . . . 494 L HG . 16000 1 216 . 1 1 34 34 ALA H H 1 8.071 . . . . . . . 495 A HN . 16000 1 217 . 1 1 34 34 ALA HA H 1 4.401 . . . . . . . 495 A HA . 16000 1 218 . 1 1 34 34 ALA HB1 H 1 1.731 . . . . . . . 495 A HB1 . 16000 1 219 . 1 1 34 34 ALA HB2 H 1 1.731 . . . . . . . 495 A HB1 . 16000 1 220 . 1 1 34 34 ALA HB3 H 1 1.731 . . . . . . . 495 A HB1 . 16000 1 221 . 1 1 35 35 LYS H H 1 7.979 . . . . . . . 496 K HN . 16000 1 222 . 1 1 35 35 LYS HA H 1 4.214 . . . . . . . 496 K HA . 16000 1 223 . 1 1 35 35 LYS HB2 H 1 2.111 . . . . . . . 496 K HB1 . 16000 1 224 . 1 1 35 35 LYS HB3 H 1 2.111 . . . . . . . 496 K HB2 . 16000 1 225 . 1 1 35 35 LYS HD2 H 1 1.836 . . . . . . . 496 K HD1 . 16000 1 226 . 1 1 35 35 LYS HD3 H 1 1.856 . . . . . . . 496 K HD2 . 16000 1 227 . 1 1 35 35 LYS HG2 H 1 1.701 . . . . . . . 496 K HG1 . 16000 1 228 . 1 1 35 35 LYS HG3 H 1 1.701 . . . . . . . 496 K HG2 . 16000 1 229 . 1 1 36 36 PHE H H 1 8.413 . . . . . . . 497 F HN . 16000 1 230 . 1 1 36 36 PHE HA H 1 4.127 . . . . . . . 497 F HA . 16000 1 231 . 1 1 36 36 PHE HB2 H 1 3.391 . . . . . . . 497 F HB1 . 16000 1 232 . 1 1 36 36 PHE HB3 H 1 3.391 . . . . . . . 497 F HB2 . 16000 1 233 . 1 1 36 36 PHE HD1 H 1 6.899 . . . . . . . 497 F HD1 . 16000 1 234 . 1 1 36 36 PHE HD2 H 1 6.899 . . . . . . . 497 F HD2 . 16000 1 235 . 1 1 36 36 PHE HE1 H 1 4.378 . . . . . . . 497 F HE1 . 16000 1 236 . 1 1 36 36 PHE HE2 H 1 4.378 . . . . . . . 497 F HE2 . 16000 1 237 . 1 1 37 37 HIS H H 1 8.920 . . . . . . . 498 H HN . 16000 1 238 . 1 1 37 37 HIS HA H 1 4.216 . . . . . . . 498 H HA . 16000 1 239 . 1 1 37 37 HIS HB2 H 1 3.182 . . . . . . . 498 H HB1 . 16000 1 240 . 1 1 37 37 HIS HB3 H 1 3.635 . . . . . . . 498 H HB2 . 16000 1 241 . 1 1 38 38 GLN H H 1 8.031 . . . . . . . 499 Q HN . 16000 1 242 . 1 1 38 38 GLN HA H 1 3.938 . . . . . . . 499 Q HA . 16000 1 243 . 1 1 38 38 GLN HB2 H 1 2.309 . . . . . . . 499 Q HB1 . 16000 1 244 . 1 1 38 38 GLN HB3 H 1 2.309 . . . . . . . 499 Q HB2 . 16000 1 245 . 1 1 38 38 GLN HG2 H 1 2.526 . . . . . . . 499 Q HG1 . 16000 1 246 . 1 1 38 38 GLN HG3 H 1 2.660 . . . . . . . 499 Q HG2 . 16000 1 247 . 1 1 39 39 MET H H 1 7.881 . . . . . . . 500 M HN . 16000 1 248 . 1 1 39 39 MET HA H 1 4.115 . . . . . . . 500 M HA . 16000 1 249 . 1 1 39 39 MET HB2 H 1 2.221 . . . . . . . 500 M HB1 . 16000 1 250 . 1 1 39 39 MET HB3 H 1 2.221 . . . . . . . 500 M HB2 . 16000 1 251 . 1 1 39 39 MET HG2 H 1 2.317 . . . . . . . 500 M HG1 . 16000 1 252 . 1 1 39 39 MET HG3 H 1 2.317 . . . . . . . 500 M HG2 . 16000 1 253 . 1 1 40 40 LEU H H 1 8.585 . . . . . . . 501 L HN . 16000 1 254 . 1 1 40 40 LEU HA H 1 3.891 . . . . . . . 501 L HA . 16000 1 255 . 1 1 40 40 LEU HB2 H 1 1.180 . . . . . . . 501 L HB1 . 16000 1 256 . 1 1 40 40 LEU HB3 H 1 1.180 . . . . . . . 501 L HB2 . 16000 1 257 . 1 1 41 41 VAL H H 1 8.233 . . . . . . . 502 V HN . 16000 1 258 . 1 1 41 41 VAL HA H 1 3.631 . . . . . . . 502 V HA . 16000 1 259 . 1 1 41 41 VAL HB H 1 2.131 . . . . . . . 502 V HB . 16000 1 260 . 1 1 42 42 LYS H H 1 7.369 . . . . . . . 503 K HN . 16000 1 261 . 1 1 42 42 LYS HA H 1 4.145 . . . . . . . 503 K HA . 16000 1 262 . 1 1 42 42 LYS HB2 H 1 2.050 . . . . . . . 503 K HB1 . 16000 1 263 . 1 1 42 42 LYS HB3 H 1 2.050 . . . . . . . 503 K HB2 . 16000 1 264 . 1 1 42 42 LYS HD2 H 1 0.958 . . . . . . . 503 K HD1 . 16000 1 265 . 1 1 42 42 LYS HD3 H 1 0.958 . . . . . . . 503 K HD2 . 16000 1 266 . 1 1 42 42 LYS HG2 H 1 1.456 . . . . . . . 503 K HG1 . 16000 1 267 . 1 1 42 42 LYS HG3 H 1 1.456 . . . . . . . 503 K HG2 . 16000 1 268 . 1 1 43 43 ILE H H 1 8.096 . . . . . . . 504 I HN . 16000 1 269 . 1 1 43 43 ILE HA H 1 3.903 . . . . . . . 504 I HA . 16000 1 270 . 1 1 43 43 ILE HB H 1 2.164 . . . . . . . 504 I HB . 16000 1 271 . 1 1 43 43 ILE HD11 H 1 0.943 . . . . . . . 504 I HD11 . 16000 1 272 . 1 1 43 43 ILE HD12 H 1 0.943 . . . . . . . 504 I HD11 . 16000 1 273 . 1 1 43 43 ILE HD13 H 1 0.943 . . . . . . . 504 I HD11 . 16000 1 274 . 1 1 43 43 ILE HG12 H 1 1.872 . . . . . . . 504 I HG11 . 16000 1 275 . 1 1 43 43 ILE HG13 H 1 1.304 . . . . . . . 504 I HG12 . 16000 1 276 . 1 1 43 43 ILE HG21 H 1 1.033 . . . . . . . 504 I HG21 . 16000 1 277 . 1 1 43 43 ILE HG22 H 1 1.033 . . . . . . . 504 I HG21 . 16000 1 278 . 1 1 43 43 ILE HG23 H 1 1.033 . . . . . . . 504 I HG21 . 16000 1 279 . 1 1 44 44 ILE H H 1 8.454 . . . . . . . 505 I HN . 16000 1 280 . 1 1 44 44 ILE HA H 1 3.822 . . . . . . . 505 I HA . 16000 1 281 . 1 1 44 44 ILE HB H 1 2.045 . . . . . . . 505 I HB . 16000 1 282 . 1 1 44 44 ILE HD11 H 1 0.863 . . . . . . . 505 I HD11 . 16000 1 283 . 1 1 44 44 ILE HD12 H 1 0.863 . . . . . . . 505 I HD11 . 16000 1 284 . 1 1 44 44 ILE HD13 H 1 0.863 . . . . . . . 505 I HD11 . 16000 1 285 . 1 1 44 44 ILE HG12 H 1 1.485 . . . . . . . 505 I HG11 . 16000 1 286 . 1 1 44 44 ILE HG13 H 1 1.489 . . . . . . . 505 I HG12 . 16000 1 287 . 1 1 44 44 ILE HG21 H 1 1.014 . . . . . . . 505 I HG21 . 16000 1 288 . 1 1 44 44 ILE HG22 H 1 1.014 . . . . . . . 505 I HG21 . 16000 1 289 . 1 1 44 44 ILE HG23 H 1 1.014 . . . . . . . 505 I HG21 . 16000 1 stop_ save_