################################### # 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 15666 _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 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err 0.002 _Assigned_chem_shift_list.Chem_shift_15N_err 0.002 _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 '3D CBCANH' . . . 15666 1 2 '3D CBCA(CO)NH' . . . 15666 1 3 '3D HNN' . . . 15666 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 2 $NMRView . . 15666 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 9 9 GLU H H 1 8.547 0.002 . 1 . . . . 2 E HN . 15666 1 2 . 1 1 9 9 GLU CA C 13 56.489 0.002 . 1 . . . . 2 E CA . 15666 1 3 . 1 1 9 9 GLU CB C 13 30.633 0.002 . 1 . . . . 2 E CB . 15666 1 4 . 1 1 9 9 GLU N N 15 121.671 0.002 . 1 . . . . 2 E N . 15666 1 5 . 1 1 10 10 LEU H H 1 8.447 0.002 . 1 . . . . 3 L HN . 15666 1 6 . 1 1 10 10 LEU CA C 13 55.226 0.002 . 1 . . . . 3 L CA . 15666 1 7 . 1 1 10 10 LEU CB C 13 42.312 0.002 . 1 . . . . 3 L CB . 15666 1 8 . 1 1 10 10 LEU N N 15 124.123 0.002 . 1 . . . . 3 L N . 15666 1 9 . 1 1 11 11 LYS H H 1 8.506 0.002 . 1 . . . . 4 K HN . 15666 1 10 . 1 1 11 11 LYS CA C 13 56.400 0.002 . 1 . . . . 4 K CA . 15666 1 11 . 1 1 11 11 LYS CB C 13 33.217 0.002 . 1 . . . . 4 K CB . 15666 1 12 . 1 1 11 11 LYS N N 15 122.749 0.002 . 1 . . . . 4 K N . 15666 1 13 . 1 1 12 12 ASN H H 1 8.601 0.002 . 1 . . . . 5 N HN . 15666 1 14 . 1 1 12 12 ASN CA C 13 53.340 0.002 . 1 . . . . 5 N CA . 15666 1 15 . 1 1 12 12 ASN CB C 13 39.145 0.002 . 1 . . . . 5 N CB . 15666 1 16 . 1 1 12 12 ASN N N 15 120.321 0.002 . 1 . . . . 5 N N . 15666 1 17 . 1 1 13 13 SER H H 1 8.424 0.002 . 1 . . . . 6 S HN . 15666 1 18 . 1 1 13 13 SER CA C 13 58.362 0.002 . 1 . . . . 6 S CA . 15666 1 19 . 1 1 13 13 SER CB C 13 64.191 0.002 . 1 . . . . 6 S CB . 15666 1 20 . 1 1 13 13 SER N N 15 116.523 0.002 . 1 . . . . 6 S N . 15666 1 21 . 1 1 14 14 ILE H H 1 8.310 0.002 . 1 . . . . 7 I HN . 15666 1 22 . 1 1 14 14 ILE CA C 13 61.491 0.002 . 1 . . . . 7 I CA . 15666 1 23 . 1 1 14 14 ILE CB C 13 38.868 0.002 . 1 . . . . 7 I CB . 15666 1 24 . 1 1 14 14 ILE N N 15 122.421 0.002 . 1 . . . . 7 I N . 15666 1 25 . 1 1 15 15 SER H H 1 8.385 0.002 . 1 . . . . 8 S HN . 15666 1 26 . 1 1 15 15 SER CA C 13 58.364 0.002 . 1 . . . . 8 S CA . 15666 1 27 . 1 1 15 15 SER CB C 13 64.224 0.002 . 1 . . . . 8 S CB . 15666 1 28 . 1 1 15 15 SER N N 15 119.295 0.002 . 1 . . . . 8 S N . 15666 1 29 . 1 1 16 16 ASP H H 1 8.359 0.002 . 1 . . . . 9 D HN . 15666 1 30 . 1 1 16 16 ASP CA C 13 54.507 0.002 . 1 . . . . 9 D CA . 15666 1 31 . 1 1 16 16 ASP CB C 13 41.422 0.002 . 1 . . . . 9 D CB . 15666 1 32 . 1 1 16 16 ASP N N 15 122.637 0.002 . 1 . . . . 9 D N . 15666 1 33 . 1 1 17 17 TYR H H 1 8.203 0.002 . 1 . . . . 10 Y HN . 15666 1 34 . 1 1 17 17 TYR CA C 13 58.128 0.002 . 1 . . . . 10 Y CA . 15666 1 35 . 1 1 17 17 TYR CB C 13 38.853 0.002 . 1 . . . . 10 Y CB . 15666 1 36 . 1 1 17 17 TYR N N 15 120.699 0.002 . 1 . . . . 10 Y N . 15666 1 37 . 1 1 18 18 THR H H 1 8.200 0.002 . 1 . . . . 11 T HN . 15666 1 38 . 1 1 18 18 THR CA C 13 61.966 0.002 . 1 . . . . 11 T CA . 15666 1 39 . 1 1 18 18 THR CB C 13 70.279 0.002 . 1 . . . . 11 T CB . 15666 1 40 . 1 1 18 18 THR N N 15 116.796 0.002 . 1 . . . . 11 T N . 15666 1 41 . 1 1 19 19 GLU H H 1 8.455 0.002 . 1 . . . . 12 E HN . 15666 1 42 . 1 1 19 19 GLU CA C 13 56.896 0.002 . 1 . . . . 12 E CA . 15666 1 43 . 1 1 19 19 GLU CB C 13 30.328 0.002 . 1 . . . . 12 E CB . 15666 1 44 . 1 1 19 19 GLU N N 15 123.580 0.002 . 1 . . . . 12 E N . 15666 1 45 . 1 1 20 20 ALA H H 1 8.328 0.002 . 1 . . . . 13 A HN . 15666 1 46 . 1 1 20 20 ALA CA C 13 52.935 0.002 . 1 . . . . 13 A CA . 15666 1 47 . 1 1 20 20 ALA CB C 13 19.296 0.002 . 1 . . . . 13 A CB . 15666 1 48 . 1 1 20 20 ALA N N 15 124.705 0.002 . 1 . . . . 13 A N . 15666 1 49 . 1 1 21 21 GLU H H 1 8.367 0.002 . 1 . . . . 14 E HN . 15666 1 50 . 1 1 21 21 GLU CA C 13 57.028 0.002 . 1 . . . . 14 E CA . 15666 1 51 . 1 1 21 21 GLU CB C 13 30.535 0.002 . 1 . . . . 14 E CB . 15666 1 52 . 1 1 21 21 GLU N N 15 119.973 0.002 . 1 . . . . 14 E N . 15666 1 53 . 1 1 22 22 PHE H H 1 8.319 0.002 . 1 . . . . 15 F HN . 15666 1 54 . 1 1 22 22 PHE CA C 13 57.959 0.002 . 1 . . . . 15 F CA . 15666 1 55 . 1 1 22 22 PHE CB C 13 39.588 0.002 . 1 . . . . 15 F CB . 15666 1 56 . 1 1 22 22 PHE N N 15 121.436 0.002 . 1 . . . . 15 F N . 15666 1 57 . 1 1 23 23 VAL H H 1 8.094 0.002 . 1 . . . . 16 V HN . 15666 1 58 . 1 1 23 23 VAL CA C 13 62.621 0.002 . 1 . . . . 16 V CA . 15666 1 59 . 1 1 23 23 VAL CB C 13 32.913 0.002 . 1 . . . . 16 V CB . 15666 1 60 . 1 1 23 23 VAL N N 15 122.807 0.002 . 1 . . . . 16 V N . 15666 1 61 . 1 1 24 24 GLN H H 1 8.394 0.002 . 1 . . . . 17 Q HN . 15666 1 62 . 1 1 24 24 GLN CA C 13 56.016 0.002 . 1 . . . . 17 Q CA . 15666 1 63 . 1 1 24 24 GLN CB C 13 29.516 0.002 . 1 . . . . 17 Q CB . 15666 1 64 . 1 1 24 24 GLN N N 15 124.277 0.002 . 1 . . . . 17 Q N . 15666 1 65 . 1 1 25 25 LEU H H 1 8.373 0.002 . 1 . . . . 18 L HN . 15666 1 66 . 1 1 25 25 LEU CA C 13 55.326 0.002 . 1 . . . . 18 L CA . 15666 1 67 . 1 1 25 25 LEU CB C 13 42.455 0.002 . 1 . . . . 18 L CB . 15666 1 68 . 1 1 25 25 LEU N N 15 124.658 0.002 . 1 . . . . 18 L N . 15666 1 69 . 1 1 26 26 LEU H H 1 8.389 0.002 . 1 . . . . 19 L HN . 15666 1 70 . 1 1 26 26 LEU CA C 13 55.278 0.002 . 1 . . . . 19 L CA . 15666 1 71 . 1 1 26 26 LEU CB C 13 42.372 0.002 . 1 . . . . 19 L CB . 15666 1 72 . 1 1 26 26 LEU N N 15 123.655 0.002 . 1 . . . . 19 L N . 15666 1 73 . 1 1 27 27 LYS H H 1 8.426 0.002 . 1 . . . . 20 K HN . 15666 1 74 . 1 1 27 27 LYS CA C 13 56.668 0.002 . 1 . . . . 20 K CA . 15666 1 75 . 1 1 27 27 LYS CB C 13 33.323 0.002 . 1 . . . . 20 K CB . 15666 1 76 . 1 1 27 27 LYS N N 15 122.788 0.002 . 1 . . . . 20 K N . 15666 1 77 . 1 1 28 28 GLU H H 1 8.553 0.002 . 1 . . . . 21 E HN . 15666 1 78 . 1 1 28 28 GLU CA C 13 56.783 0.002 . 1 . . . . 21 E CA . 15666 1 79 . 1 1 28 28 GLU CB C 13 30.352 0.002 . 1 . . . . 21 E CB . 15666 1 80 . 1 1 28 28 GLU N N 15 122.813 0.002 . 1 . . . . 21 E N . 15666 1 81 . 1 1 29 29 ILE H H 1 8.284 0.002 . 1 . . . . 22 I HN . 15666 1 82 . 1 1 29 29 ILE CA C 13 61.497 0.002 . 1 . . . . 22 I CA . 15666 1 83 . 1 1 29 29 ILE CB C 13 38.837 0.002 . 1 . . . . 22 I CB . 15666 1 84 . 1 1 29 29 ILE N N 15 121.997 0.002 . 1 . . . . 22 I N . 15666 1 85 . 1 1 30 30 GLU H H 1 8.567 0.002 . 1 . . . . 23 E HN . 15666 1 86 . 1 1 30 30 GLU CA C 13 56.831 0.002 . 1 . . . . 23 E CA . 15666 1 87 . 1 1 30 30 GLU CB C 13 30.332 0.002 . 1 . . . . 23 E CB . 15666 1 88 . 1 1 30 30 GLU N N 15 125.286 0.002 . 1 . . . . 23 E N . 15666 1 89 . 1 1 31 31 LYS H H 1 8.407 0.002 . 1 . . . . 24 K HN . 15666 1 90 . 1 1 31 31 LYS CA C 13 56.709 0.002 . 1 . . . . 24 K CA . 15666 1 91 . 1 1 31 31 LYS CB C 13 33.322 0.002 . 1 . . . . 24 K CB . 15666 1 92 . 1 1 31 31 LYS N N 15 122.815 0.002 . 1 . . . . 24 K N . 15666 1 93 . 1 1 32 32 GLU H H 1 8.576 0.002 . 1 . . . . 25 E HN . 15666 1 94 . 1 1 32 32 GLU CA C 13 56.744 0.002 . 1 . . . . 25 E CA . 15666 1 95 . 1 1 32 32 GLU CB C 13 30.533 0.002 . 1 . . . . 25 E CB . 15666 1 96 . 1 1 32 32 GLU N N 15 122.081 0.002 . 1 . . . . 25 E N . 15666 1 97 . 1 1 33 33 ASN H H 1 8.646 0.002 . 1 . . . . 26 N HN . 15666 1 98 . 1 1 33 33 ASN CA C 13 53.271 0.002 . 1 . . . . 26 N CA . 15666 1 99 . 1 1 33 33 ASN CB C 13 38.993 0.002 . 1 . . . . 26 N CB . 15666 1 100 . 1 1 33 33 ASN N N 15 120.751 0.002 . 1 . . . . 26 N N . 15666 1 101 . 1 1 34 34 VAL H H 1 8.175 0.002 . 1 . . . . 27 V HN . 15666 1 102 . 1 1 34 34 VAL CA C 13 62.209 0.002 . 1 . . . . 27 V CA . 15666 1 103 . 1 1 34 34 VAL CB C 13 32.884 0.002 . 1 . . . . 27 V CB . 15666 1 104 . 1 1 34 34 VAL N N 15 120.898 0.002 . 1 . . . . 27 V N . 15666 1 105 . 1 1 35 35 ALA H H 1 8.441 0.002 . 1 . . . . 28 A HN . 15666 1 106 . 1 1 35 35 ALA CA C 13 52.375 0.002 . 1 . . . . 28 A CA . 15666 1 107 . 1 1 35 35 ALA CB C 13 19.369 0.002 . 1 . . . . 28 A CB . 15666 1 108 . 1 1 35 35 ALA N N 15 127.907 0.002 . 1 . . . . 28 A N . 15666 1 109 . 1 1 36 36 ALA H H 1 8.386 0.002 . 1 . . . . 29 A HN . 15666 1 110 . 1 1 36 36 ALA CA C 13 52.522 0.002 . 1 . . . . 29 A CA . 15666 1 111 . 1 1 36 36 ALA CB C 13 19.346 0.002 . 1 . . . . 29 A CB . 15666 1 112 . 1 1 36 36 ALA N N 15 124.154 0.002 . 1 . . . . 29 A N . 15666 1 113 . 1 1 37 37 THR H H 1 8.169 0.002 . 1 . . . . 30 T HN . 15666 1 114 . 1 1 37 37 THR CA C 13 61.583 0.002 . 1 . . . . 30 T CA . 15666 1 115 . 1 1 37 37 THR CB C 13 70.126 0.002 . 1 . . . . 30 T CB . 15666 1 116 . 1 1 37 37 THR N N 15 112.661 0.002 . 1 . . . . 30 T N . 15666 1 117 . 1 1 38 38 ASP H H 1 8.420 0.002 . 1 . . . . 31 D HN . 15666 1 118 . 1 1 38 38 ASP CA C 13 54.526 0.002 . 1 . . . . 31 D CA . 15666 1 119 . 1 1 38 38 ASP CB C 13 41.371 0.002 . 1 . . . . 31 D CB . 15666 1 120 . 1 1 38 38 ASP N N 15 122.161 0.002 . 1 . . . . 31 D N . 15666 1 121 . 1 1 39 39 ASP H H 1 8.376 0.002 . 1 . . . . 32 D HN . 15666 1 122 . 1 1 39 39 ASP CA C 13 54.570 0.002 . 1 . . . . 32 D CA . 15666 1 123 . 1 1 39 39 ASP CB C 13 41.412 0.002 . 1 . . . . 32 D CB . 15666 1 124 . 1 1 39 39 ASP N N 15 120.921 0.002 . 1 . . . . 32 D N . 15666 1 125 . 1 1 40 40 VAL H H 1 8.138 0.002 . 1 . . . . 33 V HN . 15666 1 126 . 1 1 40 40 VAL CA C 13 62.540 0.002 . 1 . . . . 33 V CA . 15666 1 127 . 1 1 40 40 VAL CB C 13 32.622 0.002 . 1 . . . . 33 V CB . 15666 1 128 . 1 1 40 40 VAL N N 15 120.301 0.002 . 1 . . . . 33 V N . 15666 1 129 . 1 1 41 41 LEU H H 1 8.357 0.002 . 1 . . . . 34 L HN . 15666 1 130 . 1 1 41 41 LEU CA C 13 55.251 0.002 . 1 . . . . 34 L CA . 15666 1 131 . 1 1 41 41 LEU CB C 13 42.602 0.002 . 1 . . . . 34 L CB . 15666 1 132 . 1 1 41 41 LEU N N 15 125.651 0.002 . 1 . . . . 34 L N . 15666 1 133 . 1 1 42 42 ASP H H 1 8.419 0.002 . 1 . . . . 35 D HN . 15666 1 134 . 1 1 42 42 ASP CA C 13 54.537 0.002 . 1 . . . . 35 D CA . 15666 1 135 . 1 1 42 42 ASP CB C 13 41.330 0.002 . 1 . . . . 35 D CB . 15666 1 136 . 1 1 42 42 ASP N N 15 121.788 0.002 . 1 . . . . 35 D N . 15666 1 137 . 1 1 43 43 VAL H H 1 8.055 0.002 . 1 . . . . 36 V HN . 15666 1 138 . 1 1 43 43 VAL CA C 13 62.524 0.002 . 1 . . . . 36 V CA . 15666 1 139 . 1 1 43 43 VAL CB C 13 32.775 0.002 . 1 . . . . 36 V CB . 15666 1 140 . 1 1 43 43 VAL N N 15 120.025 0.002 . 1 . . . . 36 V N . 15666 1 141 . 1 1 44 44 LEU H H 1 8.361 0.002 . 1 . . . . 37 L HN . 15666 1 142 . 1 1 44 44 LEU CA C 13 55.234 0.002 . 1 . . . . 37 L CA . 15666 1 143 . 1 1 44 44 LEU CB C 13 42.164 0.002 . 1 . . . . 37 L CB . 15666 1 144 . 1 1 44 44 LEU N N 15 125.410 0.002 . 1 . . . . 37 L N . 15666 1 145 . 1 1 45 45 LEU H H 1 8.258 0.002 . 1 . . . . 38 L HN . 15666 1 146 . 1 1 45 45 LEU CA C 13 55.219 0.002 . 1 . . . . 38 L CA . 15666 1 147 . 1 1 45 45 LEU CB C 13 42.451 0.002 . 1 . . . . 38 L CB . 15666 1 148 . 1 1 45 45 LEU N N 15 123.601 0.002 . 1 . . . . 38 L N . 15666 1 149 . 1 1 46 46 GLU H H 1 8.423 0.002 . 1 . . . . 39 E HN . 15666 1 150 . 1 1 46 46 GLU CA C 13 56.833 0.002 . 1 . . . . 39 E CA . 15666 1 151 . 1 1 46 46 GLU CB C 13 30.545 0.002 . 1 . . . . 39 E CB . 15666 1 152 . 1 1 46 46 GLU N N 15 121.502 0.002 . 1 . . . . 39 E N . 15666 1 153 . 1 1 47 47 HIS H H 1 8.358 0.002 . 1 . . . . 40 H HN . 15666 1 154 . 1 1 47 47 HIS CA C 13 56.181 0.002 . 1 . . . . 40 H CA . 15666 1 155 . 1 1 47 47 HIS CB C 13 30.800 0.002 . 1 . . . . 40 H CB . 15666 1 156 . 1 1 47 47 HIS N N 15 120.225 0.002 . 1 . . . . 40 H N . 15666 1 157 . 1 1 48 48 PHE H H 1 8.216 0.002 . 1 . . . . 41 F HN . 15666 1 158 . 1 1 48 48 PHE CA C 13 57.640 0.002 . 1 . . . . 41 F CA . 15666 1 159 . 1 1 48 48 PHE CB C 13 39.778 0.002 . 1 . . . . 41 F CB . 15666 1 160 . 1 1 48 48 PHE N N 15 121.846 0.002 . 1 . . . . 41 F N . 15666 1 161 . 1 1 49 49 VAL H H 1 8.204 0.002 . 1 . . . . 42 V HN . 15666 1 162 . 1 1 49 49 VAL CA C 13 62.248 0.002 . 1 . . . . 42 V CA . 15666 1 163 . 1 1 49 49 VAL CB C 13 33.014 0.002 . 1 . . . . 42 V CB . 15666 1 164 . 1 1 49 49 VAL N N 15 123.100 0.002 . 1 . . . . 42 V N . 15666 1 165 . 1 1 50 50 LYS H H 1 8.451 0.002 . 1 . . . . 43 K HN . 15666 1 166 . 1 1 50 50 LYS CA C 13 56.246 0.002 . 1 . . . . 43 K CA . 15666 1 167 . 1 1 50 50 LYS CB C 13 33.265 0.002 . 1 . . . . 43 K CB . 15666 1 168 . 1 1 50 50 LYS N N 15 126.375 0.002 . 1 . . . . 43 K N . 15666 1 169 . 1 1 51 51 ILE H H 1 8.492 0.002 . 1 . . . . 44 I HN . 15666 1 170 . 1 1 51 51 ILE CA C 13 61.169 0.002 . 1 . . . . 44 I CA . 15666 1 171 . 1 1 51 51 ILE CB C 13 38.801 0.002 . 1 . . . . 44 I CB . 15666 1 172 . 1 1 51 51 ILE N N 15 124.301 0.002 . 1 . . . . 44 I N . 15666 1 173 . 1 1 52 52 THR H H 1 8.371 0.002 . 1 . . . . 45 T HN . 15666 1 174 . 1 1 52 52 THR CA C 13 61.852 0.002 . 1 . . . . 45 T CA . 15666 1 175 . 1 1 52 52 THR CB C 13 69.982 0.002 . 1 . . . . 45 T CB . 15666 1 176 . 1 1 52 52 THR N N 15 119.032 0.002 . 1 . . . . 45 T N . 15666 1 177 . 1 1 53 53 GLU H H 1 8.462 0.002 . 1 . . . . 46 E HN . 15666 1 178 . 1 1 53 53 GLU CA C 13 56.533 0.002 . 1 . . . . 46 E CA . 15666 1 179 . 1 1 53 53 GLU CB C 13 30.753 0.002 . 1 . . . . 46 E CB . 15666 1 180 . 1 1 53 53 GLU N N 15 123.820 0.002 . 1 . . . . 46 E N . 15666 1 181 . 1 1 54 54 HIS H H 1 8.576 0.002 . 1 . . . . 47 H HN . 15666 1 182 . 1 1 54 54 HIS CA C 13 56.550 0.002 . 1 . . . . 47 H CA . 15666 1 183 . 1 1 54 54 HIS CB C 13 30.553 0.002 . 1 . . . . 47 H CB . 15666 1 184 . 1 1 54 54 HIS N N 15 122.574 0.002 . 1 . . . . 47 H N . 15666 1 185 . 1 1 55 55 PRO CA C 13 63.878 0.002 . 1 . . . . 48 P CA . 15666 1 186 . 1 1 55 55 PRO CB C 13 32.130 0.002 . 1 . . . . 48 P CB . 15666 1 187 . 1 1 56 56 ASP H H 1 8.922 0.002 . 1 . . . . 49 D HN . 15666 1 188 . 1 1 56 56 ASP CA C 13 54.524 0.002 . 1 . . . . 49 D CA . 15666 1 189 . 1 1 56 56 ASP CB C 13 41.392 0.002 . 1 . . . . 49 D CB . 15666 1 190 . 1 1 56 56 ASP N N 15 120.756 0.002 . 1 . . . . 49 D N . 15666 1 191 . 1 1 57 57 GLY H H 1 8.448 0.002 . 1 . . . . 50 G HN . 15666 1 192 . 1 1 57 57 GLY CA C 13 45.763 0.002 . 1 . . . . 50 G CA . 15666 1 193 . 1 1 57 57 GLY N N 15 109.501 0.002 . 1 . . . . 50 G N . 15666 1 194 . 1 1 58 58 THR H H 1 8.194 0.002 . 1 . . . . 51 T HN . 15666 1 195 . 1 1 58 58 THR CA C 13 62.418 0.002 . 1 . . . . 51 T CA . 15666 1 196 . 1 1 58 58 THR CB C 13 70.085 0.002 . 1 . . . . 51 T CB . 15666 1 197 . 1 1 58 58 THR N N 15 113.900 0.002 . 1 . . . . 51 T N . 15666 1 198 . 1 1 59 59 ALA H H 1 8.343 0.002 . 1 . . . . 52 A HN . 15666 1 199 . 1 1 59 59 ALA CA C 13 52.648 0.002 . 1 . . . . 52 A CA . 15666 1 200 . 1 1 59 59 ALA CB C 13 19.289 0.002 . 1 . . . . 52 A CB . 15666 1 201 . 1 1 59 59 ALA N N 15 126.339 0.002 . 1 . . . . 52 A N . 15666 1 202 . 1 1 60 60 LEU H H 1 8.219 0.002 . 1 . . . . 53 L HN . 15666 1 203 . 1 1 60 60 LEU CA C 13 55.300 0.002 . 1 . . . . 53 L CA . 15666 1 204 . 1 1 60 60 LEU CB C 13 42.333 0.002 . 1 . . . . 53 L CB . 15666 1 205 . 1 1 60 60 LEU N N 15 121.998 0.002 . 1 . . . . 53 L N . 15666 1 206 . 1 1 61 61 ILE H H 1 8.158 0.002 . 1 . . . . 54 I HN . 15666 1 207 . 1 1 61 61 ILE CA C 13 61.129 0.002 . 1 . . . . 54 I CA . 15666 1 208 . 1 1 61 61 ILE CB C 13 38.816 0.002 . 1 . . . . 54 I CB . 15666 1 209 . 1 1 61 61 ILE N N 15 121.859 0.002 . 1 . . . . 54 I N . 15666 1 210 . 1 1 62 62 TYR H H 1 8.359 0.002 . 1 . . . . 55 Y HN . 15666 1 211 . 1 1 62 62 TYR CA C 13 57.899 0.002 . 1 . . . . 55 Y CA . 15666 1 212 . 1 1 62 62 TYR CB C 13 38.853 0.002 . 1 . . . . 55 Y CB . 15666 1 213 . 1 1 62 62 TYR N N 15 124.818 0.002 . 1 . . . . 55 Y N . 15666 1 214 . 1 1 63 63 GLU H H 1 8.424 0.002 . 1 . . . . 56 E HN . 15666 1 215 . 1 1 63 63 GLU CA C 13 56.516 0.002 . 1 . . . . 56 E CA . 15666 1 216 . 1 1 63 63 GLU CB C 13 30.666 0.002 . 1 . . . . 56 E CB . 15666 1 217 . 1 1 63 63 GLU N N 15 123.649 0.002 . 1 . . . . 56 E N . 15666 1 218 . 1 1 64 64 ALA H H 1 8.331 0.002 . 1 . . . . 57 A HN . 15666 1 219 . 1 1 64 64 ALA CA C 13 52.870 0.002 . 1 . . . . 57 A CA . 15666 1 220 . 1 1 64 64 ALA CB C 13 19.108 0.002 . 1 . . . . 57 A CB . 15666 1 221 . 1 1 64 64 ALA N N 15 125.553 0.002 . 1 . . . . 57 A N . 15666 1 222 . 1 1 65 65 ALA H H 1 8.290 0.002 . 1 . . . . 58 A HN . 15666 1 223 . 1 1 65 65 ALA CA C 13 52.655 0.002 . 1 . . . . 58 A CA . 15666 1 224 . 1 1 65 65 ALA CB C 13 19.129 0.002 . 1 . . . . 58 A CB . 15666 1 225 . 1 1 65 65 ALA N N 15 123.001 0.002 . 1 . . . . 58 A N . 15666 1 226 . 1 1 66 66 ALA H H 1 8.251 0.002 . 1 . . . . 59 A HN . 15666 1 227 . 1 1 66 66 ALA CA C 13 52.699 0.002 . 1 . . . . 59 A CA . 15666 1 228 . 1 1 66 66 ALA CB C 13 19.097 0.002 . 1 . . . . 59 A CB . 15666 1 229 . 1 1 66 66 ALA N N 15 123.260 0.002 . 1 . . . . 59 A N . 15666 1 230 . 1 1 67 67 ARG H H 1 8.308 0.002 . 1 . . . . 60 R HN . 15666 1 231 . 1 1 67 67 ARG CA C 13 56.254 0.002 . 1 . . . . 60 R CA . 15666 1 232 . 1 1 67 67 ARG CB C 13 31.020 0.002 . 1 . . . . 60 R CB . 15666 1 233 . 1 1 67 67 ARG N N 15 120.512 0.002 . 1 . . . . 60 R N . 15666 1 234 . 1 1 68 68 ALA H H 1 8.364 0.002 . 1 . . . . 61 A HN . 15666 1 235 . 1 1 68 68 ALA CA C 13 52.532 0.002 . 1 . . . . 61 A CA . 15666 1 236 . 1 1 68 68 ALA CB C 13 19.269 0.002 . 1 . . . . 61 A CB . 15666 1 237 . 1 1 68 68 ALA N N 15 125.465 0.002 . 1 . . . . 61 A N . 15666 1 238 . 1 1 69 69 ALA H H 1 8.306 0.002 . 1 . . . . 62 A HN . 15666 1 239 . 1 1 69 69 ALA CA C 13 52.427 0.002 . 1 . . . . 62 A CA . 15666 1 240 . 1 1 69 69 ALA CB C 13 19.310 0.002 . 1 . . . . 62 A CB . 15666 1 241 . 1 1 69 69 ALA N N 15 123.546 0.002 . 1 . . . . 62 A N . 15666 1 242 . 1 1 70 70 ALA H H 1 8.288 0.002 . 1 . . . . 63 A HN . 15666 1 243 . 1 1 70 70 ALA CA C 13 52.473 0.002 . 1 . . . . 63 A CA . 15666 1 244 . 1 1 70 70 ALA CB C 13 19.298 0.002 . 1 . . . . 63 A CB . 15666 1 245 . 1 1 70 70 ALA N N 15 123.183 0.002 . 1 . . . . 63 A N . 15666 1 246 . 1 1 71 71 ASN H H 1 8.517 0.002 . 1 . . . . 64 N HN . 15666 1 247 . 1 1 71 71 ASN CA C 13 51.413 0.002 . 1 . . . . 64 N CA . 15666 1 248 . 1 1 71 71 ASN CB C 13 38.944 0.002 . 1 . . . . 64 N CB . 15666 1 249 . 1 1 71 71 ASN N N 15 118.773 0.002 . 1 . . . . 64 N N . 15666 1 250 . 1 1 72 72 PRO CA C 13 63.940 0.002 . 1 . . . . 65 P CA . 15666 1 251 . 1 1 72 72 PRO CB C 13 32.102 0.002 . 1 . . . . 65 P CB . 15666 1 252 . 1 1 73 73 GLY H H 1 8.521 0.002 . 1 . . . . 66 G HN . 15666 1 253 . 1 1 73 73 GLY CA C 13 45.354 0.002 . 1 . . . . 66 G CA . 15666 1 254 . 1 1 73 73 GLY N N 15 108.891 0.002 . 1 . . . . 66 G N . 15666 1 255 . 1 1 74 74 GLY H H 1 8.250 0.002 . 1 . . . . 67 G HN . 15666 1 256 . 1 1 74 74 GLY CA C 13 45.424 0.002 . 1 . . . . 67 G CA . 15666 1 257 . 1 1 74 74 GLY N N 15 108.793 0.002 . 1 . . . . 67 G N . 15666 1 258 . 1 1 75 75 ASP H H 1 8.446 0.002 . 1 . . . . 68 D HN . 15666 1 259 . 1 1 75 75 ASP CA C 13 54.437 0.002 . 1 . . . . 68 D CA . 15666 1 260 . 1 1 75 75 ASP CB C 13 41.585 0.002 . 1 . . . . 68 D CB . 15666 1 261 . 1 1 75 75 ASP N N 15 120.469 0.002 . 1 . . . . 68 D N . 15666 1 262 . 1 1 76 76 GLY H H 1 8.531 0.002 . 1 . . . . 69 G HN . 15666 1 263 . 1 1 76 76 GLY CA C 13 45.650 0.002 . 1 . . . . 69 G CA . 15666 1 264 . 1 1 76 76 GLY N N 15 109.595 0.002 . 1 . . . . 69 G N . 15666 1 265 . 1 1 77 77 GLY H H 1 8.427 0.002 . 1 . . . . 70 G HN . 15666 1 266 . 1 1 77 77 GLY CA C 13 45.330 0.002 . 1 . . . . 70 G CA . 15666 1 267 . 1 1 77 77 GLY N N 15 108.876 0.002 . 1 . . . . 70 G N . 15666 1 268 . 1 1 78 78 GLY H H 1 8.278 0.002 . 1 . . . . 71 G HN . 15666 1 269 . 1 1 78 78 GLY CA C 13 44.708 0.002 . 1 . . . . 71 G CA . 15666 1 270 . 1 1 78 78 GLY N N 15 108.975 0.002 . 1 . . . . 71 G N . 15666 1 271 . 1 1 79 79 PRO CA C 13 63.613 0.002 . 1 . . . . 72 P CA . 15666 1 272 . 1 1 79 79 PRO CB C 13 32.169 0.002 . 1 . . . . 72 P CB . 15666 1 273 . 1 1 80 80 GLU H H 1 8.739 0.002 . 1 . . . . 73 E HN . 15666 1 274 . 1 1 80 80 GLU CA C 13 57.028 0.002 . 1 . . . . 73 E CA . 15666 1 275 . 1 1 80 80 GLU CB C 13 30.286 0.002 . 1 . . . . 73 E CB . 15666 1 276 . 1 1 80 80 GLU N N 15 120.865 0.002 . 1 . . . . 73 E N . 15666 1 277 . 1 1 81 81 GLY H H 1 8.372 0.002 . 1 . . . . 74 G HN . 15666 1 278 . 1 1 81 81 GLY CA C 13 45.459 0.002 . 1 . . . . 74 G CA . 15666 1 279 . 1 1 81 81 GLY N N 15 109.622 0.002 . 1 . . . . 74 G N . 15666 1 280 . 1 1 82 82 ILE H H 1 8.009 0.002 . 1 . . . . 75 I HN . 15666 1 281 . 1 1 82 82 ILE CA C 13 61.182 0.002 . 1 . . . . 75 I CA . 15666 1 282 . 1 1 82 82 ILE CB C 13 38.859 0.002 . 1 . . . . 75 I CB . 15666 1 283 . 1 1 82 82 ILE N N 15 120.287 0.002 . 1 . . . . 75 I N . 15666 1 284 . 1 1 83 83 VAL H H 1 8.361 0.002 . 1 . . . . 76 V HN . 15666 1 285 . 1 1 83 83 VAL CA C 13 62.480 0.002 . 1 . . . . 76 V CA . 15666 1 286 . 1 1 83 83 VAL CB C 13 32.643 0.002 . 1 . . . . 76 V CB . 15666 1 287 . 1 1 83 83 VAL N N 15 125.510 0.002 . 1 . . . . 76 V N . 15666 1 288 . 1 1 84 84 LYS H H 1 8.528 0.002 . 1 . . . . 77 K HN . 15666 1 289 . 1 1 84 84 LYS CA C 13 56.318 0.002 . 1 . . . . 77 K CA . 15666 1 290 . 1 1 84 84 LYS CB C 13 33.317 0.002 . 1 . . . . 77 K CB . 15666 1 291 . 1 1 84 84 LYS N N 15 126.498 0.002 . 1 . . . . 77 K N . 15666 1 292 . 1 1 85 85 GLU H H 1 8.520 0.002 . 1 . . . . 78 E HN . 15666 1 293 . 1 1 85 85 GLU CA C 13 56.455 0.002 . 1 . . . . 78 E CA . 15666 1 294 . 1 1 85 85 GLU CB C 13 30.663 0.002 . 1 . . . . 78 E CB . 15666 1 295 . 1 1 85 85 GLU N N 15 122.993 0.002 . 1 . . . . 78 E N . 15666 1 296 . 1 1 86 86 ILE H H 1 8.433 0.002 . 1 . . . . 79 I HN . 15666 1 297 . 1 1 86 86 ILE CA C 13 61.121 0.002 . 1 . . . . 79 I CA . 15666 1 298 . 1 1 86 86 ILE CB C 13 38.620 0.002 . 1 . . . . 79 I CB . 15666 1 299 . 1 1 86 86 ILE N N 15 123.771 0.002 . 1 . . . . 79 I N . 15666 1 300 . 1 1 87 87 LYS H H 1 8.540 0.002 . 1 . . . . 80 K HN . 15666 1 301 . 1 1 87 87 LYS CB C 13 33.202 0.002 . 1 . . . . 80 K CB . 15666 1 302 . 1 1 87 87 LYS N N 15 126.461 0.002 . 1 . . . . 80 K N . 15666 1 303 . 1 1 88 88 GLU H H 1 8.507 0.002 . 1 . . . . 81 E HN . 15666 1 304 . 1 1 88 88 GLU CA C 13 56.485 0.002 . 1 . . . . 81 E CA . 15666 1 305 . 1 1 88 88 GLU CB C 13 30.578 0.002 . 1 . . . . 81 E CB . 15666 1 306 . 1 1 88 88 GLU N N 15 122.619 0.002 . 1 . . . . 81 E N . 15666 1 307 . 1 1 89 89 TRP H H 1 8.441 0.002 . 1 . . . . 82 W HN . 15666 1 308 . 1 1 89 89 TRP CA C 13 57.702 0.002 . 1 . . . . 82 W CA . 15666 1 309 . 1 1 89 89 TRP CB C 13 29.765 0.002 . 1 . . . . 82 W CB . 15666 1 310 . 1 1 89 89 TRP N N 15 123.927 0.002 . 1 . . . . 82 W N . 15666 1 311 . 1 1 90 90 ARG H H 1 8.140 0.002 . 1 . . . . 83 R HN . 15666 1 312 . 1 1 90 90 ARG CA C 13 55.735 0.002 . 1 . . . . 83 R CA . 15666 1 313 . 1 1 90 90 ARG CB C 13 31.423 0.002 . 1 . . . . 83 R CB . 15666 1 314 . 1 1 90 90 ARG N N 15 123.977 0.002 . 1 . . . . 83 R N . 15666 1 315 . 1 1 91 91 ALA H H 1 8.205 0.002 . 1 . . . . 84 A HN . 15666 1 316 . 1 1 91 91 ALA CA C 13 52.456 0.002 . 1 . . . . 84 A CA . 15666 1 317 . 1 1 91 91 ALA CB C 13 19.220 0.002 . 1 . . . . 84 A CB . 15666 1 318 . 1 1 91 91 ALA N N 15 125.451 0.002 . 1 . . . . 84 A N . 15666 1 319 . 1 1 92 92 ALA CA C 13 52.735 0.002 . 1 . . . . 85 A CA . 15666 1 320 . 1 1 92 92 ALA CB C 13 19.108 0.002 . 1 . . . . 85 A CB . 15666 1 321 . 1 1 93 93 ASN H H 1 8.376 0.002 . 1 . . . . 86 N HN . 15666 1 322 . 1 1 93 93 ASN CA C 13 53.282 0.002 . 1 . . . . 86 N CA . 15666 1 323 . 1 1 93 93 ASN CB C 13 39.031 0.002 . 1 . . . . 86 N CB . 15666 1 324 . 1 1 93 93 ASN N N 15 117.613 0.002 . 1 . . . . 86 N N . 15666 1 325 . 1 1 94 94 GLY H H 1 8.331 0.002 . 1 . . . . 87 G HN . 15666 1 326 . 1 1 94 94 GLY CA C 13 45.301 0.002 . 1 . . . . 87 G CA . 15666 1 327 . 1 1 94 94 GLY N N 15 109.017 0.002 . 1 . . . . 87 G N . 15666 1 328 . 1 1 95 95 LYS H H 1 8.232 0.002 . 1 . . . . 88 K HN . 15666 1 329 . 1 1 95 95 LYS CA C 13 54.388 0.002 . 1 . . . . 88 K CA . 15666 1 330 . 1 1 95 95 LYS CB C 13 32.680 0.002 . 1 . . . . 88 K CB . 15666 1 331 . 1 1 95 95 LYS N N 15 121.973 0.002 . 1 . . . . 88 K N . 15666 1 332 . 1 1 96 96 PRO CA C 13 63.489 0.002 . 1 . . . . 89 P CA . 15666 1 333 . 1 1 96 96 PRO CB C 13 32.165 0.002 . 1 . . . . 89 P CB . 15666 1 334 . 1 1 97 97 GLY H H 1 8.514 0.002 . 1 . . . . 90 G HN . 15666 1 335 . 1 1 97 97 GLY CA C 13 45.199 0.002 . 1 . . . . 90 G CA . 15666 1 336 . 1 1 97 97 GLY N N 15 109.266 0.002 . 1 . . . . 90 G N . 15666 1 337 . 1 1 98 98 PHE H H 1 8.169 0.002 . 1 . . . . 91 F HN . 15666 1 338 . 1 1 98 98 PHE CA C 13 57.752 0.002 . 1 . . . . 91 F CA . 15666 1 339 . 1 1 98 98 PHE CB C 13 39.923 0.002 . 1 . . . . 91 F CB . 15666 1 340 . 1 1 98 98 PHE N N 15 120.443 0.002 . 1 . . . . 91 F N . 15666 1 341 . 1 1 99 99 LYS H H 1 8.419 0.002 . 1 . . . . 92 K HN . 15666 1 342 . 1 1 99 99 LYS CA C 13 56.336 0.002 . 1 . . . . 92 K CA . 15666 1 343 . 1 1 99 99 LYS CB C 13 33.365 0.002 . 1 . . . . 92 K CB . 15666 1 344 . 1 1 99 99 LYS N N 15 124.422 0.002 . 1 . . . . 92 K N . 15666 1 345 . 1 1 100 100 GLN H H 1 8.506 0.002 . 1 . . . . 93 Q HN . 15666 1 346 . 1 1 100 100 GLN CA C 13 56.007 0.002 . 1 . . . . 93 Q CA . 15666 1 347 . 1 1 100 100 GLN CB C 13 29.959 0.002 . 1 . . . . 93 Q CB . 15666 1 348 . 1 1 100 100 GLN N N 15 123.235 0.002 . 1 . . . . 93 Q N . 15666 1 349 . 1 1 101 101 GLY H H 1 8.188 0.002 . 1 . . . . 94 G HN . 15666 1 350 . 1 1 101 101 GLY CA C 13 46.415 0.002 . 1 . . . . 94 G CA . 15666 1 351 . 1 1 101 101 GLY N N 15 117.327 0.002 . 1 . . . . 94 G N . 15666 1 stop_ save_