################################### # 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 25420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25420 1 2 '3D HNCACB' . . . 25420 1 3 '3D CBCA(CO)NH' . . . 25420 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 GLY CA C 13 43.145 0.066 . 1 . . . . 1 G CA . 25420 1 2 . 1 1 2 2 ASP H H 1 9.462 0.005 . 1 . . . . 2 D H . 25420 1 3 . 1 1 2 2 ASP CA C 13 53.088 0.020 . 1 . . . . 2 D CA . 25420 1 4 . 1 1 2 2 ASP CB C 13 42.611 0.144 . 1 . . . . 2 D CB . 25420 1 5 . 1 1 2 2 ASP N N 15 124.678 0.013 . 1 . . . . 2 D N . 25420 1 6 . 1 1 3 3 VAL H H 1 8.534 0.003 . 1 . . . . 3 V H . 25420 1 7 . 1 1 3 3 VAL CA C 13 66.258 0.010 . 1 . . . . 3 V CA . 25420 1 8 . 1 1 3 3 VAL CB C 13 32.324 0.040 . 1 . . . . 3 V CB . 25420 1 9 . 1 1 3 3 VAL N N 15 123.638 0.009 . 1 . . . . 3 V N . 25420 1 10 . 1 1 4 4 GLU H H 1 8.034 0.002 . 1 . . . . 4 E H . 25420 1 11 . 1 1 4 4 GLU CA C 13 59.258 0.049 . 1 . . . . 4 E CA . 25420 1 12 . 1 1 4 4 GLU CB C 13 28.847 0.060 . 1 . . . . 4 E CB . 25420 1 13 . 1 1 4 4 GLU N N 15 120.601 0.021 . 1 . . . . 4 E N . 25420 1 14 . 1 1 5 5 LYS H H 1 8.029 0.002 . 1 . . . . 5 K H . 25420 1 15 . 1 1 5 5 LYS CA C 13 59.886 0.036 . 1 . . . . 5 K CA . 25420 1 16 . 1 1 5 5 LYS CB C 13 32.895 0.039 . 1 . . . . 5 K CB . 25420 1 17 . 1 1 5 5 LYS N N 15 121.156 0.014 . 1 . . . . 5 K N . 25420 1 18 . 1 1 6 6 GLY H H 1 8.685 0.001 . 1 . . . . 6 G H . 25420 1 19 . 1 1 6 6 GLY CA C 13 46.879 0.020 . 1 . . . . 6 G CA . 25420 1 20 . 1 1 6 6 GLY N N 15 107.373 0.007 . 1 . . . . 6 G N . 25420 1 21 . 1 1 7 7 LYS H H 1 7.961 0.002 . 1 . . . . 7 K H . 25420 1 22 . 1 1 7 7 LYS CA C 13 59.390 0.045 . 1 . . . . 7 K CA . 25420 1 23 . 1 1 7 7 LYS CB C 13 32.467 0.029 . 1 . . . . 7 K CB . 25420 1 24 . 1 1 7 7 LYS N N 15 124.185 0.012 . 1 . . . . 7 K N . 25420 1 25 . 1 1 8 8 LYS H H 1 6.852 0.002 . 1 . . . . 8 K H . 25420 1 26 . 1 1 8 8 LYS CA C 13 59.835 0.006 . 1 . . . . 8 K CA . 25420 1 27 . 1 1 8 8 LYS CB C 13 32.157 0.042 . 1 . . . . 8 K CB . 25420 1 28 . 1 1 8 8 LYS N N 15 116.848 0.031 . 1 . . . . 8 K N . 25420 1 29 . 1 1 9 9 ILE H H 1 7.623 0.002 . 1 . . . . 9 I H . 25420 1 30 . 1 1 9 9 ILE CA C 13 65.320 0.044 . 1 . . . . 9 I CA . 25420 1 31 . 1 1 9 9 ILE CB C 13 38.025 0.048 . 1 . . . . 9 I CB . 25420 1 32 . 1 1 9 9 ILE N N 15 119.472 0.015 . 1 . . . . 9 I N . 25420 1 33 . 1 1 10 10 PHE H H 1 8.607 0.002 . 1 . . . . 10 F H . 25420 1 34 . 1 1 10 10 PHE CA C 13 62.532 0.004 . 1 . . . . 10 F CA . 25420 1 35 . 1 1 10 10 PHE CB C 13 39.685 0.007 . 1 . . . . 10 F CB . 25420 1 36 . 1 1 10 10 PHE N N 15 121.111 0.009 . 1 . . . . 10 F N . 25420 1 37 . 1 1 11 11 ILE H H 1 8.783 0.002 . 1 . . . . 11 I H . 25420 1 38 . 1 1 11 11 ILE CA C 13 65.821 0.017 . 1 . . . . 11 I CA . 25420 1 39 . 1 1 11 11 ILE CB C 13 38.039 0.019 . 1 . . . . 11 I CB . 25420 1 40 . 1 1 11 11 ILE N N 15 121.259 0.022 . 1 . . . . 11 I N . 25420 1 41 . 1 1 12 12 MET H H 1 8.001 0.001 . 1 . . . . 12 M H . 25420 1 42 . 1 1 12 12 MET CA C 13 58.812 0.023 . 1 . . . . 12 M CA . 25420 1 43 . 1 1 12 12 MET CB C 13 33.973 0.009 . 1 . . . . 12 M CB . 25420 1 44 . 1 1 12 12 MET N N 15 117.577 0.010 . 1 . . . . 12 M N . 25420 1 45 . 1 1 13 13 LYS H H 1 8.974 0.002 . 1 . . . . 13 K H . 25420 1 46 . 1 1 13 13 LYS CA C 13 57.642 0.041 . 1 . . . . 13 K CA . 25420 1 47 . 1 1 13 13 LYS CB C 13 35.523 0.059 . 1 . . . . 13 K CB . 25420 1 48 . 1 1 13 13 LYS N N 15 113.538 0.025 . 1 . . . . 13 K N . 25420 1 49 . 1 1 14 14 CYS H H 1 8.095 0.002 . 1 . . . . 14 C H . 25420 1 50 . 1 1 14 14 CYS CA C 13 54.420 0.020 . 1 . . . . 14 C CA . 25420 1 51 . 1 1 14 14 CYS CB C 13 37.223 0.029 . 1 . . . . 14 C CB . 25420 1 52 . 1 1 14 14 CYS N N 15 115.271 0.040 . 1 . . . . 14 C N . 25420 1 53 . 1 1 15 15 SER H H 1 7.283 0.002 . 1 . . . . 15 S H . 25420 1 54 . 1 1 15 15 SER CA C 13 60.948 0.051 . 1 . . . . 15 S CA . 25420 1 55 . 1 1 15 15 SER CB C 13 62.730 0.032 . 1 . . . . 15 S CB . 25420 1 56 . 1 1 15 15 SER N N 15 114.666 0.022 . 1 . . . . 15 S N . 25420 1 57 . 1 1 16 16 GLN H H 1 8.898 0.002 . 1 . . . . 16 Q H . 25420 1 58 . 1 1 16 16 GLN CA C 13 58.334 0.009 . 1 . . . . 16 Q CA . 25420 1 59 . 1 1 16 16 GLN CB C 13 28.329 0.053 . 1 . . . . 16 Q CB . 25420 1 60 . 1 1 16 16 GLN N N 15 120.789 0.022 . 1 . . . . 16 Q N . 25420 1 61 . 1 1 17 17 CYS H H 1 6.775 0.003 . 1 . . . . 17 C H . 25420 1 62 . 1 1 17 17 CYS CA C 13 54.316 0.010 . 1 . . . . 17 C CA . 25420 1 63 . 1 1 17 17 CYS CB C 13 38.616 0.027 . 1 . . . . 17 C CB . 25420 1 64 . 1 1 17 17 CYS N N 15 112.820 0.017 . 1 . . . . 17 C N . 25420 1 65 . 1 1 18 18 HIS H H 1 6.188 0.002 . 1 . . . . 18 H H . 25420 1 66 . 1 1 18 18 HIS CA C 13 53.815 0.026 . 1 . . . . 18 H CA . 25420 1 67 . 1 1 18 18 HIS CB C 13 32.322 0.064 . 1 . . . . 18 H CB . 25420 1 68 . 1 1 18 18 HIS N N 15 113.867 0.017 . 1 . . . . 18 H N . 25420 1 69 . 1 1 19 19 THR H H 1 7.601 0.002 . 1 . . . . 19 T H . 25420 1 70 . 1 1 19 19 THR CA C 13 58.984 0.046 . 1 . . . . 19 T CA . 25420 1 71 . 1 1 19 19 THR CB C 13 71.483 0.009 . 1 . . . . 19 T CB . 25420 1 72 . 1 1 19 19 THR N N 15 109.509 0.035 . 1 . . . . 19 T N . 25420 1 73 . 1 1 20 20 VAL H H 1 7.596 0.002 . 1 . . . . 20 V H . 25420 1 74 . 1 1 20 20 VAL CA C 13 60.991 0.000 . 1 . . . . 20 V CA . 25420 1 75 . 1 1 20 20 VAL CB C 13 33.834 0.000 . 1 . . . . 20 V CB . 25420 1 76 . 1 1 20 20 VAL N N 15 110.120 0.014 . 1 . . . . 20 V N . 25420 1 77 . 1 1 21 21 GLU CA C 13 56.741 0.061 . 1 . . . . 21 E CA . 25420 1 78 . 1 1 21 21 GLU CB C 13 29.944 0.040 . 1 . . . . 21 E CB . 25420 1 79 . 1 1 22 22 LYS H H 1 8.651 0.004 . 1 . . . . 22 K H . 25420 1 80 . 1 1 22 22 LYS CA C 13 58.136 0.012 . 1 . . . . 22 K CA . 25420 1 81 . 1 1 22 22 LYS CB C 13 31.397 0.105 . 1 . . . . 22 K CB . 25420 1 82 . 1 1 22 22 LYS N N 15 126.494 0.029 . 1 . . . . 22 K N . 25420 1 83 . 1 1 23 23 GLY H H 1 9.079 0.003 . 1 . . . . 23 G H . 25420 1 84 . 1 1 23 23 GLY CA C 13 45.146 0.054 . 1 . . . . 23 G CA . 25420 1 85 . 1 1 23 23 GLY N N 15 117.697 0.091 . 1 . . . . 23 G N . 25420 1 86 . 1 1 24 24 GLY H H 1 7.729 0.001 . 1 . . . . 24 G H . 25420 1 87 . 1 1 24 24 GLY CA C 13 44.427 0.042 . 1 . . . . 24 G CA . 25420 1 88 . 1 1 24 24 GLY N N 15 107.553 0.021 . 1 . . . . 24 G N . 25420 1 89 . 1 1 25 25 LYS H H 1 8.150 0.002 . 1 . . . . 25 K H . 25420 1 90 . 1 1 25 25 LYS CA C 13 55.811 0.055 . 1 . . . . 25 K CA . 25420 1 91 . 1 1 25 25 LYS CB C 13 33.203 0.068 . 1 . . . . 25 K CB . 25420 1 92 . 1 1 25 25 LYS N N 15 118.429 0.011 . 1 . . . . 25 K N . 25420 1 93 . 1 1 26 26 HIS H H 1 8.370 0.002 . 1 . . . . 26 H H . 25420 1 94 . 1 1 26 26 HIS CA C 13 55.892 0.023 . 1 . . . . 26 H CA . 25420 1 95 . 1 1 26 26 HIS CB C 13 30.872 0.008 . 1 . . . . 26 H CB . 25420 1 96 . 1 1 26 26 HIS N N 15 121.628 0.018 . 1 . . . . 26 H N . 25420 1 97 . 1 1 27 27 LYS H H 1 7.496 0.002 . 1 . . . . 27 K H . 25420 1 98 . 1 1 27 27 LYS CA C 13 55.095 0.000 . 1 . . . . 27 K CA . 25420 1 99 . 1 1 27 27 LYS CB C 13 31.124 0.000 . 1 . . . . 27 K CB . 25420 1 100 . 1 1 27 27 LYS N N 15 126.000 0.014 . 1 . . . . 27 K N . 25420 1 101 . 1 1 28 28 THR CA C 13 67.775 0.012 . 1 . . . . 28 T CA . 25420 1 102 . 1 1 28 28 THR CB C 13 69.952 0.105 . 1 . . . . 28 T CB . 25420 1 103 . 1 1 29 29 GLY H H 1 7.645 0.005 . 1 . . . . 29 G H . 25420 1 104 . 1 1 29 29 GLY CA C 13 41.274 0.000 . 1 . . . . 29 G CA . 25420 1 105 . 1 1 29 29 GLY N N 15 106.890 0.048 . 1 . . . . 29 G N . 25420 1 106 . 1 1 30 30 PRO CA C 13 59.948 0.009 . 1 . . . . 30 P CA . 25420 1 107 . 1 1 30 30 PRO CB C 13 30.474 0.002 . 1 . . . . 30 P CB . 25420 1 108 . 1 1 31 31 ASN H H 1 10.481 0.002 . 1 . . . . 31 N H . 25420 1 109 . 1 1 31 31 ASN CA C 13 54.871 0.017 . 1 . . . . 31 N CA . 25420 1 110 . 1 1 31 31 ASN CB C 13 40.459 0.065 . 1 . . . . 31 N CB . 25420 1 111 . 1 1 31 31 ASN N N 15 124.346 0.027 . 1 . . . . 31 N N . 25420 1 112 . 1 1 32 32 LEU H H 1 7.633 0.003 . 1 . . . . 32 L H . 25420 1 113 . 1 1 32 32 LEU CA C 13 53.449 0.095 . 1 . . . . 32 L CA . 25420 1 114 . 1 1 32 32 LEU CB C 13 43.404 0.032 . 1 . . . . 32 L CB . 25420 1 115 . 1 1 32 32 LEU N N 15 120.874 0.030 . 1 . . . . 32 L N . 25420 1 116 . 1 1 33 33 HIS H H 1 7.263 0.008 . 1 . . . . 33 H H . 25420 1 117 . 1 1 33 33 HIS CA C 13 61.775 0.000 . 1 . . . . 33 H CA . 25420 1 118 . 1 1 33 33 HIS N N 15 119.435 0.094 . 1 . . . . 33 H N . 25420 1 119 . 1 1 34 34 GLY H H 1 8.715 0.004 . 1 . . . . 34 G H . 25420 1 120 . 1 1 34 34 GLY CA C 13 45.803 0.047 . 1 . . . . 34 G CA . 25420 1 121 . 1 1 34 34 GLY N N 15 114.481 0.013 . 1 . . . . 34 G N . 25420 1 122 . 1 1 35 35 LEU H H 1 6.897 0.001 . 1 . . . . 35 L H . 25420 1 123 . 1 1 35 35 LEU CA C 13 58.002 0.019 . 1 . . . . 35 L CA . 25420 1 124 . 1 1 35 35 LEU CB C 13 44.569 0.014 . 1 . . . . 35 L CB . 25420 1 125 . 1 1 35 35 LEU N N 15 117.325 0.012 . 1 . . . . 35 L N . 25420 1 126 . 1 1 36 36 PHE H H 1 8.559 0.003 . 1 . . . . 36 F H . 25420 1 127 . 1 1 36 36 PHE CA C 13 60.513 0.018 . 1 . . . . 36 F CA . 25420 1 128 . 1 1 36 36 PHE CB C 13 36.980 0.033 . 1 . . . . 36 F CB . 25420 1 129 . 1 1 36 36 PHE N N 15 112.539 0.032 . 1 . . . . 36 F N . 25420 1 130 . 1 1 37 37 GLY H H 1 8.994 0.003 . 1 . . . . 37 G H . 25420 1 131 . 1 1 37 37 GLY CA C 13 44.977 0.025 . 1 . . . . 37 G CA . 25420 1 132 . 1 1 37 37 GLY N N 15 111.751 0.012 . 1 . . . . 37 G N . 25420 1 133 . 1 1 38 38 ARG H H 1 8.069 0.001 . 1 . . . . 38 R H . 25420 1 134 . 1 1 38 38 ARG CA C 13 54.736 0.078 . 1 . . . . 38 R CA . 25420 1 135 . 1 1 38 38 ARG CB C 13 33.815 0.112 . 1 . . . . 38 R CB . 25420 1 136 . 1 1 38 38 ARG N N 15 123.542 0.007 . 1 . . . . 38 R N . 25420 1 137 . 1 1 39 39 LYS H H 1 7.994 0.002 . 1 . . . . 39 K H . 25420 1 138 . 1 1 39 39 LYS CA C 13 56.070 0.000 . 1 . . . . 39 K CA . 25420 1 139 . 1 1 39 39 LYS CB C 13 33.740 0.000 . 1 . . . . 39 K CB . 25420 1 140 . 1 1 39 39 LYS N N 15 122.249 0.036 . 1 . . . . 39 K N . 25420 1 141 . 1 1 40 40 THR CA C 13 62.120 0.000 . 1 . . . . 40 T CA . 25420 1 142 . 1 1 40 40 THR CB C 13 68.146 0.114 . 1 . . . . 40 T CB . 25420 1 143 . 1 1 41 41 SER H H 1 8.177 0.004 . 1 . . . . 41 S H . 25420 1 144 . 1 1 41 41 SER CA C 13 60.428 0.045 . 1 . . . . 41 S CA . 25420 1 145 . 1 1 41 41 SER CB C 13 66.276 0.051 . 1 . . . . 41 S CB . 25420 1 146 . 1 1 41 41 SER N N 15 117.839 0.025 . 1 . . . . 41 S N . 25420 1 147 . 1 1 42 42 GLN H H 1 8.595 0.003 . 1 . . . . 42 Q H . 25420 1 148 . 1 1 42 42 GLN CA C 13 55.586 0.020 . 1 . . . . 42 Q CA . 25420 1 149 . 1 1 42 42 GLN CB C 13 30.434 0.032 . 1 . . . . 42 Q CB . 25420 1 150 . 1 1 42 42 GLN N N 15 114.325 0.071 . 1 . . . . 42 Q N . 25420 1 151 . 1 1 43 43 ALA H H 1 8.424 0.003 . 1 . . . . 43 A H . 25420 1 152 . 1 1 43 43 ALA CA C 13 51.935 0.000 . 1 . . . . 43 A CA . 25420 1 153 . 1 1 43 43 ALA CB C 13 18.768 0.000 . 1 . . . . 43 A CB . 25420 1 154 . 1 1 43 43 ALA N N 15 126.111 0.014 . 1 . . . . 43 A N . 25420 1 155 . 1 1 44 44 PRO CA C 13 63.439 0.019 . 1 . . . . 44 P CA . 25420 1 156 . 1 1 44 44 PRO CB C 13 32.138 0.066 . 1 . . . . 44 P CB . 25420 1 157 . 1 1 45 45 GLY H H 1 9.046 0.005 . 1 . . . . 45 G H . 25420 1 158 . 1 1 45 45 GLY CA C 13 45.959 0.027 . 1 . . . . 45 G CA . 25420 1 159 . 1 1 45 45 GLY N N 15 112.071 0.022 . 1 . . . . 45 G N . 25420 1 160 . 1 1 46 46 TYR H H 1 7.007 0.002 . 1 . . . . 46 Y H . 25420 1 161 . 1 1 46 46 TYR CA C 13 57.608 0.032 . 1 . . . . 46 Y CA . 25420 1 162 . 1 1 46 46 TYR CB C 13 39.378 0.017 . 1 . . . . 46 Y CB . 25420 1 163 . 1 1 46 46 TYR N N 15 120.118 0.008 . 1 . . . . 46 Y N . 25420 1 164 . 1 1 47 47 SER H H 1 7.045 0.001 . 1 . . . . 47 S H . 25420 1 165 . 1 1 47 47 SER CA C 13 56.379 0.074 . 1 . . . . 47 S CA . 25420 1 166 . 1 1 47 47 SER CB C 13 62.143 0.195 . 1 . . . . 47 S CB . 25420 1 167 . 1 1 47 47 SER N N 15 122.993 0.031 . 1 . . . . 47 S N . 25420 1 168 . 1 1 48 48 TYR H H 1 8.208 0.002 . 1 . . . . 48 Y H . 25420 1 169 . 1 1 48 48 TYR CA C 13 58.831 0.018 . 1 . . . . 48 Y CA . 25420 1 170 . 1 1 48 48 TYR CB C 13 42.311 0.020 . 1 . . . . 48 Y CB . 25420 1 171 . 1 1 48 48 TYR N N 15 126.086 0.023 . 1 . . . . 48 Y N . 25420 1 172 . 1 1 49 49 THR H H 1 10.134 0.002 . 1 . . . . 49 T H . 25420 1 173 . 1 1 49 49 THR CA C 13 62.548 0.015 . 1 . . . . 49 T CA . 25420 1 174 . 1 1 49 49 THR CB C 13 71.637 0.043 . 1 . . . . 49 T CB . 25420 1 175 . 1 1 49 49 THR N N 15 113.220 0.012 . 1 . . . . 49 T N . 25420 1 176 . 1 1 50 50 ALA H H 1 8.648 0.002 . 1 . . . . 50 A H . 25420 1 177 . 1 1 50 50 ALA CA C 13 54.532 0.032 . 1 . . . . 50 A CA . 25420 1 178 . 1 1 50 50 ALA CB C 13 17.493 0.019 . 1 . . . . 50 A CB . 25420 1 179 . 1 1 50 50 ALA N N 15 123.656 0.013 . 1 . . . . 50 A N . 25420 1 180 . 1 1 51 51 ALA H H 1 7.591 0.001 . 1 . . . . 51 A H . 25420 1 181 . 1 1 51 51 ALA CA C 13 55.137 0.037 . 1 . . . . 51 A CA . 25420 1 182 . 1 1 51 51 ALA CB C 13 18.381 0.039 . 1 . . . . 51 A CB . 25420 1 183 . 1 1 51 51 ALA N N 15 118.666 0.003 . 1 . . . . 51 A N . 25420 1 184 . 1 1 52 52 ASN H H 1 8.278 0.002 . 1 . . . . 52 N H . 25420 1 185 . 1 1 52 52 ASN CA C 13 58.688 0.024 . 1 . . . . 52 N CA . 25420 1 186 . 1 1 52 52 ASN CB C 13 40.049 0.026 . 1 . . . . 52 N CB . 25420 1 187 . 1 1 52 52 ASN N N 15 118.287 0.019 . 1 . . . . 52 N N . 25420 1 188 . 1 1 53 53 LYS H H 1 7.757 0.002 . 1 . . . . 53 K H . 25420 1 189 . 1 1 53 53 LYS CA C 13 59.812 0.062 . 1 . . . . 53 K CA . 25420 1 190 . 1 1 53 53 LYS CB C 13 32.757 0.000 . 1 . . . . 53 K CB . 25420 1 191 . 1 1 53 53 LYS N N 15 121.176 0.013 . 1 . . . . 53 K N . 25420 1 192 . 1 1 54 54 ASN H H 1 8.722 0.006 . 1 . . . . 54 N H . 25420 1 193 . 1 1 54 54 ASN CA C 13 53.897 0.045 . 1 . . . . 54 N CA . 25420 1 194 . 1 1 54 54 ASN CB C 13 38.234 0.047 . 1 . . . . 54 N CB . 25420 1 195 . 1 1 54 54 ASN N N 15 115.337 0.038 . 1 . . . . 54 N N . 25420 1 196 . 1 1 55 55 LYS H H 1 7.260 0.002 . 1 . . . . 55 K H . 25420 1 197 . 1 1 55 55 LYS CA C 13 57.104 0.000 . 1 . . . . 55 K CA . 25420 1 198 . 1 1 55 55 LYS CB C 13 31.340 0.000 . 1 . . . . 55 K CB . 25420 1 199 . 1 1 55 55 LYS N N 15 121.599 0.041 . 1 . . . . 55 K N . 25420 1 200 . 1 1 57 57 ILE CA C 13 57.860 0.056 . 1 . . . . 57 I CA . 25420 1 201 . 1 1 57 57 ILE CB C 13 41.585 0.101 . 1 . . . . 57 I CB . 25420 1 202 . 1 1 58 58 ILE H H 1 7.959 0.002 . 1 . . . . 58 I H . 25420 1 203 . 1 1 58 58 ILE CA C 13 58.672 0.056 . 1 . . . . 58 I CA . 25420 1 204 . 1 1 58 58 ILE CB C 13 38.439 0.013 . 1 . . . . 58 I CB . 25420 1 205 . 1 1 58 58 ILE N N 15 118.276 0.044 . 1 . . . . 58 I N . 25420 1 206 . 1 1 59 59 TRP H H 1 8.866 0.001 . 1 . . . . 59 W H . 25420 1 207 . 1 1 59 59 TRP HE1 H 1 9.786 0.000 . 1 . . . . 59 W HE1 . 25420 1 208 . 1 1 59 59 TRP CA C 13 57.477 0.024 . 1 . . . . 59 W CA . 25420 1 209 . 1 1 59 59 TRP CB C 13 30.313 0.035 . 1 . . . . 59 W CB . 25420 1 210 . 1 1 59 59 TRP N N 15 131.416 0.023 . 1 . . . . 59 W N . 25420 1 211 . 1 1 59 59 TRP NE1 N 15 126.769 0.000 . 1 . . . . 59 W NE1 . 25420 1 212 . 1 1 60 60 GLY H H 1 7.779 0.003 . 1 . . . . 60 G H . 25420 1 213 . 1 1 60 60 GLY CA C 13 44.677 0.013 . 1 . . . . 60 G CA . 25420 1 214 . 1 1 60 60 GLY N N 15 111.152 0.041 . 1 . . . . 60 G N . 25420 1 215 . 1 1 61 61 GLU H H 1 9.588 0.001 . 1 . . . . 61 E H . 25420 1 216 . 1 1 61 61 GLU CA C 13 62.242 0.003 . 1 . . . . 61 E CA . 25420 1 217 . 1 1 61 61 GLU CB C 13 29.816 0.028 . 1 . . . . 61 E CB . 25420 1 218 . 1 1 61 61 GLU N N 15 120.686 0.009 . 1 . . . . 61 E N . 25420 1 219 . 1 1 62 62 ASP H H 1 8.345 0.001 . 1 . . . . 62 D H . 25420 1 220 . 1 1 62 62 ASP CA C 13 57.452 0.008 . 1 . . . . 62 D CA . 25420 1 221 . 1 1 62 62 ASP CB C 13 39.798 0.020 . 1 . . . . 62 D CB . 25420 1 222 . 1 1 62 62 ASP N N 15 115.125 0.013 . 1 . . . . 62 D N . 25420 1 223 . 1 1 63 63 THR H H 1 8.256 0.002 . 1 . . . . 63 T H . 25420 1 224 . 1 1 63 63 THR CA C 13 64.001 0.009 . 1 . . . . 63 T CA . 25420 1 225 . 1 1 63 63 THR CB C 13 69.020 0.024 . 1 . . . . 63 T CB . 25420 1 226 . 1 1 63 63 THR N N 15 113.463 0.006 . 1 . . . . 63 T N . 25420 1 227 . 1 1 64 64 LEU H H 1 8.804 0.002 . 1 . . . . 64 L H . 25420 1 228 . 1 1 64 64 LEU CA C 13 58.736 0.013 . 1 . . . . 64 L CA . 25420 1 229 . 1 1 64 64 LEU CB C 13 42.794 0.014 . 1 . . . . 64 L CB . 25420 1 230 . 1 1 64 64 LEU N N 15 121.487 0.017 . 1 . . . . 64 L N . 25420 1 231 . 1 1 65 65 MET H H 1 7.956 0.002 . 1 . . . . 65 M H . 25420 1 232 . 1 1 65 65 MET CA C 13 58.343 0.035 . 1 . . . . 65 M CA . 25420 1 233 . 1 1 65 65 MET CB C 13 31.486 0.025 . 1 . . . . 65 M CB . 25420 1 234 . 1 1 65 65 MET N N 15 119.026 0.014 . 1 . . . . 65 M N . 25420 1 235 . 1 1 66 66 GLU H H 1 6.769 0.002 . 1 . . . . 66 E H . 25420 1 236 . 1 1 66 66 GLU CA C 13 58.556 0.040 . 1 . . . . 66 E CA . 25420 1 237 . 1 1 66 66 GLU CB C 13 29.963 0.050 . 1 . . . . 66 E CB . 25420 1 238 . 1 1 66 66 GLU N N 15 117.431 0.026 . 1 . . . . 66 E N . 25420 1 239 . 1 1 67 67 TYR H H 1 8.199 0.002 . 1 . . . . 67 Y H . 25420 1 240 . 1 1 67 67 TYR CA C 13 60.058 0.019 . 1 . . . . 67 Y CA . 25420 1 241 . 1 1 67 67 TYR CB C 13 40.589 0.024 . 1 . . . . 67 Y CB . 25420 1 242 . 1 1 67 67 TYR N N 15 120.527 0.026 . 1 . . . . 67 Y N . 25420 1 243 . 1 1 68 68 LEU H H 1 8.148 0.002 . 1 . . . . 68 L H . 25420 1 244 . 1 1 68 68 LEU CA C 13 55.579 0.014 . 1 . . . . 68 L CA . 25420 1 245 . 1 1 68 68 LEU CB C 13 41.541 0.029 . 1 . . . . 68 L CB . 25420 1 246 . 1 1 68 68 LEU N N 15 109.308 0.010 . 1 . . . . 68 L N . 25420 1 247 . 1 1 69 69 GLU H H 1 6.728 0.002 . 1 . . . . 69 E H . 25420 1 248 . 1 1 69 69 GLU CA C 13 58.856 0.020 . 1 . . . . 69 E CA . 25420 1 249 . 1 1 69 69 GLU CB C 13 29.968 0.034 . 1 . . . . 69 E CB . 25420 1 250 . 1 1 69 69 GLU N N 15 119.236 0.007 . 1 . . . . 69 E N . 25420 1 251 . 1 1 70 70 ASN H H 1 6.032 0.001 . 1 . . . . 70 N H . 25420 1 252 . 1 1 70 70 ASN CA C 13 51.812 0.000 . 1 . . . . 70 N CA . 25420 1 253 . 1 1 70 70 ASN CB C 13 37.261 0.000 . 1 . . . . 70 N CB . 25420 1 254 . 1 1 70 70 ASN N N 15 105.235 0.020 . 1 . . . . 70 N N . 25420 1 255 . 1 1 71 71 PRO CA C 13 65.971 0.001 . 1 . . . . 71 P CA . 25420 1 256 . 1 1 71 71 PRO CB C 13 30.319 0.025 . 1 . . . . 71 P CB . 25420 1 257 . 1 1 72 72 LYS H H 1 7.508 0.001 . 1 . . . . 72 K H . 25420 1 258 . 1 1 72 72 LYS CA C 13 57.709 0.012 . 1 . . . . 72 K CA . 25420 1 259 . 1 1 72 72 LYS CB C 13 31.727 0.014 . 1 . . . . 72 K CB . 25420 1 260 . 1 1 72 72 LYS N N 15 113.727 0.009 . 1 . . . . 72 K N . 25420 1 261 . 1 1 73 73 LYS H H 1 6.813 0.002 . 1 . . . . 73 K H . 25420 1 262 . 1 1 73 73 LYS CA C 13 57.706 0.011 . 1 . . . . 73 K CA . 25420 1 263 . 1 1 73 73 LYS CB C 13 33.382 0.034 . 1 . . . . 73 K CB . 25420 1 264 . 1 1 73 73 LYS N N 15 118.995 0.012 . 1 . . . . 73 K N . 25420 1 265 . 1 1 74 74 TYR H H 1 7.153 0.002 . 1 . . . . 74 Y H . 25420 1 266 . 1 1 74 74 TYR CA C 13 60.825 0.032 . 1 . . . . 74 Y CA . 25420 1 267 . 1 1 74 74 TYR CB C 13 39.684 0.085 . 1 . . . . 74 Y CB . 25420 1 268 . 1 1 74 74 TYR N N 15 118.902 0.020 . 1 . . . . 74 Y N . 25420 1 269 . 1 1 75 75 ILE H H 1 8.137 0.002 . 1 . . . . 75 I H . 25420 1 270 . 1 1 75 75 ILE CA C 13 58.960 0.000 . 1 . . . . 75 I CA . 25420 1 271 . 1 1 75 75 ILE CB C 13 37.518 0.000 . 1 . . . . 75 I CB . 25420 1 272 . 1 1 75 75 ILE N N 15 113.831 0.042 . 1 . . . . 75 I N . 25420 1 273 . 1 1 76 76 PRO CA C 13 64.218 0.030 . 1 . . . . 76 P CA . 25420 1 274 . 1 1 76 76 PRO CB C 13 31.266 0.004 . 1 . . . . 76 P CB . 25420 1 275 . 1 1 77 77 GLY H H 1 8.564 0.001 . 1 . . . . 77 G H . 25420 1 276 . 1 1 77 77 GLY CA C 13 44.615 0.015 . 1 . . . . 77 G CA . 25420 1 277 . 1 1 77 77 GLY N N 15 111.546 0.010 . 1 . . . . 77 G N . 25420 1 278 . 1 1 78 78 THR H H 1 8.025 0.001 . 1 . . . . 78 T H . 25420 1 279 . 1 1 78 78 THR CA C 13 61.513 0.009 . 1 . . . . 78 T CA . 25420 1 280 . 1 1 78 78 THR CB C 13 68.328 0.033 . 1 . . . . 78 T CB . 25420 1 281 . 1 1 78 78 THR N N 15 115.401 0.009 . 1 . . . . 78 T N . 25420 1 282 . 1 1 79 79 LYS H H 1 7.741 0.003 . 1 . . . . 79 K H . 25420 1 283 . 1 1 79 79 LYS CA C 13 55.538 0.020 . 1 . . . . 79 K CA . 25420 1 284 . 1 1 79 79 LYS CB C 13 32.606 0.050 . 1 . . . . 79 K CB . 25420 1 285 . 1 1 79 79 LYS N N 15 122.536 0.035 . 1 . . . . 79 K N . 25420 1 286 . 1 1 80 80 MET H H 1 6.931 0.002 . 1 . . . . 80 M H . 25420 1 287 . 1 1 80 80 MET CA C 13 56.096 0.057 . 1 . . . . 80 M CA . 25420 1 288 . 1 1 80 80 MET CB C 13 27.237 0.010 . 1 . . . . 80 M CB . 25420 1 289 . 1 1 80 80 MET N N 15 123.606 0.032 . 1 . . . . 80 M N . 25420 1 290 . 1 1 81 81 ILE H H 1 7.883 0.001 . 1 . . . . 81 I H . 25420 1 291 . 1 1 81 81 ILE CA C 13 59.373 0.011 . 1 . . . . 81 I CA . 25420 1 292 . 1 1 81 81 ILE CB C 13 34.792 0.025 . 1 . . . . 81 I CB . 25420 1 293 . 1 1 81 81 ILE N N 15 130.519 0.027 . 1 . . . . 81 I N . 25420 1 294 . 1 1 82 82 PHE H H 1 6.434 0.002 . 1 . . . . 82 F H . 25420 1 295 . 1 1 82 82 PHE CA C 13 56.919 0.036 . 1 . . . . 82 F CA . 25420 1 296 . 1 1 82 82 PHE CB C 13 40.841 0.015 . 1 . . . . 82 F CB . 25420 1 297 . 1 1 82 82 PHE N N 15 123.336 0.010 . 1 . . . . 82 F N . 25420 1 298 . 1 1 83 83 VAL H H 1 7.782 0.002 . 1 . . . . 83 V H . 25420 1 299 . 1 1 83 83 VAL CA C 13 64.591 0.000 . 1 . . . . 83 V CA . 25420 1 300 . 1 1 83 83 VAL CB C 13 31.803 0.000 . 1 . . . . 83 V CB . 25420 1 301 . 1 1 83 83 VAL N N 15 125.535 0.007 . 1 . . . . 83 V N . 25420 1 302 . 1 1 84 84 GLY CA C 13 43.165 0.028 . 1 . . . . 84 G CA . 25420 1 303 . 1 1 85 85 ILE H H 1 8.256 0.002 . 1 . . . . 85 I H . 25420 1 304 . 1 1 85 85 ILE CA C 13 59.861 0.033 . 1 . . . . 85 I CA . 25420 1 305 . 1 1 85 85 ILE CB C 13 40.177 0.019 . 1 . . . . 85 I CB . 25420 1 306 . 1 1 85 85 ILE N N 15 120.869 0.005 . 1 . . . . 85 I N . 25420 1 307 . 1 1 86 86 LYS H H 1 8.491 0.002 . 1 . . . . 86 K H . 25420 1 308 . 1 1 86 86 LYS CA C 13 58.876 0.050 . 1 . . . . 86 K CA . 25420 1 309 . 1 1 86 86 LYS CB C 13 32.764 0.027 . 1 . . . . 86 K CB . 25420 1 310 . 1 1 86 86 LYS N N 15 127.813 0.020 . 1 . . . . 86 K N . 25420 1 311 . 1 1 87 87 LYS H H 1 8.382 0.002 . 1 . . . . 87 K H . 25420 1 312 . 1 1 87 87 LYS CA C 13 57.264 0.022 . 1 . . . . 87 K CA . 25420 1 313 . 1 1 87 87 LYS CB C 13 32.938 0.019 . 1 . . . . 87 K CB . 25420 1 314 . 1 1 87 87 LYS N N 15 120.476 0.018 . 1 . . . . 87 K N . 25420 1 315 . 1 1 88 88 LYS H H 1 9.103 0.002 . 1 . . . . 88 K H . 25420 1 316 . 1 1 88 88 LYS CA C 13 60.684 0.039 . 1 . . . . 88 K CA . 25420 1 317 . 1 1 88 88 LYS CB C 13 32.505 0.065 . 1 . . . . 88 K CB . 25420 1 318 . 1 1 88 88 LYS N N 15 129.888 0.008 . 1 . . . . 88 K N . 25420 1 319 . 1 1 89 89 GLU H H 1 9.355 0.001 . 1 . . . . 89 E H . 25420 1 320 . 1 1 89 89 GLU CA C 13 60.151 0.074 . 1 . . . . 89 E CA . 25420 1 321 . 1 1 89 89 GLU CB C 13 29.203 0.056 . 1 . . . . 89 E CB . 25420 1 322 . 1 1 89 89 GLU N N 15 118.085 0.011 . 1 . . . . 89 E N . 25420 1 323 . 1 1 90 90 GLU H H 1 6.284 0.002 . 1 . . . . 90 E H . 25420 1 324 . 1 1 90 90 GLU CA C 13 58.624 0.018 . 1 . . . . 90 E CA . 25420 1 325 . 1 1 90 90 GLU CB C 13 30.363 0.056 . 1 . . . . 90 E CB . 25420 1 326 . 1 1 90 90 GLU N N 15 116.554 0.011 . 1 . . . . 90 E N . 25420 1 327 . 1 1 91 91 ARG H H 1 7.378 0.002 . 1 . . . . 91 R H . 25420 1 328 . 1 1 91 91 ARG CA C 13 61.597 0.022 . 1 . . . . 91 R CA . 25420 1 329 . 1 1 91 91 ARG CB C 13 31.716 0.021 . 1 . . . . 91 R CB . 25420 1 330 . 1 1 91 91 ARG N N 15 117.487 0.015 . 1 . . . . 91 R N . 25420 1 331 . 1 1 92 92 ALA H H 1 8.629 0.002 . 1 . . . . 92 A H . 25420 1 332 . 1 1 92 92 ALA CA C 13 55.679 0.016 . 1 . . . . 92 A CA . 25420 1 333 . 1 1 92 92 ALA CB C 13 18.165 0.014 . 1 . . . . 92 A CB . 25420 1 334 . 1 1 92 92 ALA N N 15 120.205 0.009 . 1 . . . . 92 A N . 25420 1 335 . 1 1 93 93 ASP H H 1 8.134 0.002 . 1 . . . . 93 D H . 25420 1 336 . 1 1 93 93 ASP CA C 13 58.478 0.022 . 1 . . . . 93 D CA . 25420 1 337 . 1 1 93 93 ASP CB C 13 39.965 0.140 . 1 . . . . 93 D CB . 25420 1 338 . 1 1 93 93 ASP N N 15 122.275 0.024 . 1 . . . . 93 D N . 25420 1 339 . 1 1 94 94 LEU H H 1 8.127 0.002 . 1 . . . . 94 L H . 25420 1 340 . 1 1 94 94 LEU CA C 13 58.587 0.021 . 1 . . . . 94 L CA . 25420 1 341 . 1 1 94 94 LEU CB C 13 41.853 0.024 . 1 . . . . 94 L CB . 25420 1 342 . 1 1 94 94 LEU N N 15 121.296 0.055 . 1 . . . . 94 L N . 25420 1 343 . 1 1 95 95 ILE H H 1 8.930 0.002 . 1 . . . . 95 I H . 25420 1 344 . 1 1 95 95 ILE CA C 13 66.664 0.014 . 1 . . . . 95 I CA . 25420 1 345 . 1 1 95 95 ILE CB C 13 38.150 0.013 . 1 . . . . 95 I CB . 25420 1 346 . 1 1 95 95 ILE N N 15 120.234 0.035 . 1 . . . . 95 I N . 25420 1 347 . 1 1 96 96 ALA H H 1 7.919 0.001 . 1 . . . . 96 A H . 25420 1 348 . 1 1 96 96 ALA CA C 13 55.252 0.008 . 1 . . . . 96 A CA . 25420 1 349 . 1 1 96 96 ALA CB C 13 17.483 0.015 . 1 . . . . 96 A CB . 25420 1 350 . 1 1 96 96 ALA N N 15 123.038 0.009 . 1 . . . . 96 A N . 25420 1 351 . 1 1 97 97 TYR H H 1 8.024 0.002 . 1 . . . . 97 Y H . 25420 1 352 . 1 1 97 97 TYR CA C 13 61.815 0.006 . 1 . . . . 97 Y CA . 25420 1 353 . 1 1 97 97 TYR CB C 13 37.259 0.043 . 1 . . . . 97 Y CB . 25420 1 354 . 1 1 97 97 TYR N N 15 118.420 0.014 . 1 . . . . 97 Y N . 25420 1 355 . 1 1 98 98 LEU H H 1 8.947 0.003 . 1 . . . . 98 L H . 25420 1 356 . 1 1 98 98 LEU CA C 13 57.914 0.022 . 1 . . . . 98 L CA . 25420 1 357 . 1 1 98 98 LEU CB C 13 42.175 0.024 . 1 . . . . 98 L CB . 25420 1 358 . 1 1 98 98 LEU N N 15 119.338 0.027 . 1 . . . . 98 L N . 25420 1 359 . 1 1 99 99 LYS H H 1 8.843 0.002 . 1 . . . . 99 K H . 25420 1 360 . 1 1 99 99 LYS CA C 13 59.404 0.007 . 1 . . . . 99 K CA . 25420 1 361 . 1 1 99 99 LYS CB C 13 32.288 0.044 . 1 . . . . 99 K CB . 25420 1 362 . 1 1 99 99 LYS N N 15 123.952 0.022 . 1 . . . . 99 K N . 25420 1 363 . 1 1 100 100 LYS H H 1 6.643 0.002 . 1 . . . . 100 K H . 25420 1 364 . 1 1 100 100 LYS CA C 13 58.071 0.010 . 1 . . . . 100 K CA . 25420 1 365 . 1 1 100 100 LYS CB C 13 33.578 0.047 . 1 . . . . 100 K CB . 25420 1 366 . 1 1 100 100 LYS N N 15 116.919 0.029 . 1 . . . . 100 K N . 25420 1 367 . 1 1 101 101 ALA H H 1 8.486 0.003 . 1 . . . . 101 A H . 25420 1 368 . 1 1 101 101 ALA CA C 13 54.847 0.043 . 1 . . . . 101 A CA . 25420 1 369 . 1 1 101 101 ALA CB C 13 18.796 0.026 . 1 . . . . 101 A CB . 25420 1 370 . 1 1 101 101 ALA N N 15 119.732 0.025 . 1 . . . . 101 A N . 25420 1 371 . 1 1 102 102 THR H H 1 7.716 0.006 . 1 . . . . 102 T H . 25420 1 372 . 1 1 102 102 THR CA C 13 62.297 0.047 . 1 . . . . 102 T CA . 25420 1 373 . 1 1 102 102 THR CB C 13 69.664 0.011 . 1 . . . . 102 T CB . 25420 1 374 . 1 1 102 102 THR N N 15 102.048 0.029 . 1 . . . . 102 T N . 25420 1 375 . 1 1 103 103 ASN H H 1 6.918 0.003 . 1 . . . . 103 N H . 25420 1 376 . 1 1 103 103 ASN CA C 13 52.662 0.014 . 1 . . . . 103 N CA . 25420 1 377 . 1 1 103 103 ASN CB C 13 41.769 0.040 . 1 . . . . 103 N CB . 25420 1 378 . 1 1 103 103 ASN N N 15 118.374 0.065 . 1 . . . . 103 N N . 25420 1 379 . 1 1 104 104 GLU H H 1 7.133 0.004 . 1 . . . . 104 E H . 25420 1 380 . 1 1 104 104 GLU CA C 13 57.964 0.000 . 1 . . . . 104 E CA . 25420 1 381 . 1 1 104 104 GLU CB C 13 31.318 0.000 . 1 . . . . 104 E CB . 25420 1 382 . 1 1 104 104 GLU N N 15 124.718 0.021 . 1 . . . . 104 E N . 25420 1 stop_ save_