################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52829 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SN2 Chemical Shift List' _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 $chem_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 TROSY' . . . 52829 1 2 '3D HNCO' . . . 52829 1 3 '3D HNCA' . . . 52829 1 4 '3D HNCB' . . . 52829 1 5 '3D HNCACO' . . . 52829 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 1 $software_1 . . 52829 1 2 $software_2 . . 52829 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ALA H H 1 8.261 0.001 . 1 . . . . . 141 A H . 52829 1 2 . 1 . 1 1 1 ALA C C 13 177.757 0.005 . 1 . . . . . 141 A CO . 52829 1 3 . 1 . 1 1 1 ALA CA C 13 52.723 0.000 . 1 . . . . . 141 A CA . 52829 1 4 . 1 . 1 1 1 ALA CB C 13 19.237 0.000 . 1 . . . . . 141 A CB . 52829 1 5 . 1 . 1 1 1 ALA N N 15 126.621 0.040 . 1 . . . . . 141 A N . 52829 1 6 . 1 . 1 2 2 ARG H H 1 8.232 0.001 . 1 . . . . . 142 R H . 52829 1 7 . 1 . 1 2 2 ARG C C 13 176.589 0.008 . 1 . . . . . 142 R CO . 52829 1 8 . 1 . 1 2 2 ARG CA C 13 56.185 0.069 . 1 . . . . . 142 R CA . 52829 1 9 . 1 . 1 2 2 ARG CB C 13 30.710 0.000 . 1 . . . . . 142 R CB . 52829 1 10 . 1 . 1 2 2 ARG N N 15 120.552 0.017 . 1 . . . . . 142 R N . 52829 1 11 . 1 . 1 3 3 GLU H H 1 8.411 0.001 . 1 . . . . . 143 E H . 52829 1 12 . 1 . 1 3 3 GLU C C 13 176.404 0.012 . 1 . . . . . 143 E CO . 52829 1 13 . 1 . 1 3 3 GLU CA C 13 57.294 0.007 . 1 . . . . . 143 E CA . 52829 1 14 . 1 . 1 3 3 GLU CB C 13 30.112 0.081 . 1 . . . . . 143 E CB . 52829 1 15 . 1 . 1 3 3 GLU N N 15 122.240 0.024 . 1 . . . . . 143 E N . 52829 1 16 . 1 . 1 4 4 ASN H H 1 8.342 0.001 . 1 . . . . . 144 N H . 52829 1 17 . 1 . 1 4 4 ASN C C 13 175.164 0.012 . 1 . . . . . 144 N CO . 52829 1 18 . 1 . 1 4 4 ASN CA C 13 53.447 0.013 . 1 . . . . . 144 N CA . 52829 1 19 . 1 . 1 4 4 ASN CB C 13 38.907 0.016 . 1 . . . . . 144 N CB . 52829 1 20 . 1 . 1 4 4 ASN N N 15 118.928 0.018 . 1 . . . . . 144 N N . 52829 1 21 . 1 . 1 5 5 GLU H H 1 8.258 0.001 . 1 . . . . . 145 E H . 52829 1 22 . 1 . 1 5 5 GLU C C 13 176.462 0.012 . 1 . . . . . 145 E CO . 52829 1 23 . 1 . 1 5 5 GLU CA C 13 56.965 0.002 . 1 . . . . . 145 E CA . 52829 1 24 . 1 . 1 5 5 GLU CB C 13 30.053 0.011 . 1 . . . . . 145 E CB . 52829 1 25 . 1 . 1 5 5 GLU N N 15 121.528 0.021 . 1 . . . . . 145 E N . 52829 1 26 . 1 . 1 6 6 MET H H 1 8.247 0.001 . 1 . . . . . 146 M H . 52829 1 27 . 1 . 1 6 6 MET C C 13 175.903 0.017 . 1 . . . . . 146 M CO . 52829 1 28 . 1 . 1 6 6 MET CA C 13 55.609 0.056 . 1 . . . . . 146 M CA . 52829 1 29 . 1 . 1 6 6 MET CB C 13 32.936 0.041 . 1 . . . . . 146 M CB . 52829 1 30 . 1 . 1 6 6 MET N N 15 121.056 0.043 . 1 . . . . . 146 M N . 52829 1 31 . 1 . 1 7 7 ASP H H 1 8.217 0.001 . 1 . . . . . 147 D H . 52829 1 32 . 1 . 1 7 7 ASP C C 13 176.418 0.004 . 1 . . . . . 147 D CO . 52829 1 33 . 1 . 1 7 7 ASP CA C 13 54.467 0.004 . 1 . . . . . 147 D CA . 52829 1 34 . 1 . 1 7 7 ASP CB C 13 41.294 0.012 . 1 . . . . . 147 D CB . 52829 1 35 . 1 . 1 7 7 ASP N N 15 122.441 0.035 . 1 . . . . . 147 D N . 52829 1 36 . 1 . 1 8 8 GLU H H 1 8.393 0.003 . 1 . . . . . 148 E H . 52829 1 37 . 1 . 1 8 8 GLU C C 13 176.278 0.008 . 1 . . . . . 148 E CO . 52829 1 38 . 1 . 1 8 8 GLU CA C 13 57.035 0.017 . 1 . . . . . 148 E CA . 52829 1 39 . 1 . 1 8 8 GLU CB C 13 30.202 0.032 . 1 . . . . . 148 E CB . 52829 1 40 . 1 . 1 8 8 GLU N N 15 122.433 0.034 . 1 . . . . . 148 E N . 52829 1 41 . 1 . 1 9 9 ASN H H 1 8.470 0.001 . 1 . . . . . 149 N H . 52829 1 42 . 1 . 1 9 9 ASN C C 13 175.261 0.006 . 1 . . . . . 149 N CO . 52829 1 43 . 1 . 1 9 9 ASN CA C 13 53.395 0.024 . 1 . . . . . 149 N CA . 52829 1 44 . 1 . 1 9 9 ASN CB C 13 38.764 0.071 . 1 . . . . . 149 N CB . 52829 1 45 . 1 . 1 9 9 ASN N N 15 119.969 0.019 . 1 . . . . . 149 N N . 52829 1 46 . 1 . 1 10 10 LEU H H 1 8.081 0.001 . 1 . . . . . 150 L H . 52829 1 47 . 1 . 1 10 10 LEU C C 13 177.536 0.015 . 1 . . . . . 150 L CO . 52829 1 48 . 1 . 1 10 10 LEU CA C 13 55.520 0.036 . 1 . . . . . 150 L CA . 52829 1 49 . 1 . 1 10 10 LEU CB C 13 42.376 0.113 . 1 . . . . . 150 L CB . 52829 1 50 . 1 . 1 10 10 LEU N N 15 123.114 0.045 . 1 . . . . . 150 L N . 52829 1 51 . 1 . 1 11 11 GLU H H 1 8.269 0.003 . 1 . . . . . 151 E H . 52829 1 52 . 1 . 1 11 11 GLU C C 13 176.430 0.004 . 1 . . . . . 151 E CO . 52829 1 53 . 1 . 1 11 11 GLU CA C 13 56.899 0.000 . 1 . . . . . 151 E CA . 52829 1 54 . 1 . 1 11 11 GLU CB C 13 30.059 0.000 . 1 . . . . . 151 E CB . 52829 1 55 . 1 . 1 11 11 GLU N N 15 121.757 0.034 . 1 . . . . . 151 E N . 52829 1 56 . 1 . 1 12 12 GLN H H 1 8.258 0.001 . 1 . . . . . 152 Q H . 52829 1 57 . 1 . 1 12 12 GLN C C 13 176.012 0.002 . 1 . . . . . 152 Q CO . 52829 1 58 . 1 . 1 12 12 GLN CA C 13 55.669 0.022 . 1 . . . . . 152 Q CA . 52829 1 59 . 1 . 1 12 12 GLN CB C 13 29.123 0.022 . 1 . . . . . 152 Q CB . 52829 1 60 . 1 . 1 12 12 GLN N N 15 121.861 0.040 . 1 . . . . . 152 Q N . 52829 1 61 . 1 . 1 13 13 VAL H H 1 8.134 0.002 . 1 . . . . . 153 V H . 52829 1 62 . 1 . 1 13 13 VAL C C 13 176.194 0.004 . 1 . . . . . 153 V CO . 52829 1 63 . 1 . 1 13 13 VAL CA C 13 62.523 0.001 . 1 . . . . . 153 V CA . 52829 1 64 . 1 . 1 13 13 VAL CB C 13 32.736 0.067 . 1 . . . . . 153 V CB . 52829 1 65 . 1 . 1 13 13 VAL N N 15 121.952 0.050 . 1 . . . . . 153 V N . 52829 1 66 . 1 . 1 14 14 SER H H 1 8.293 0.002 . 1 . . . . . 154 S H . 52829 1 67 . 1 . 1 14 14 SER C C 13 174.362 0.009 . 1 . . . . . 154 S CO . 52829 1 68 . 1 . 1 14 14 SER CA C 13 58.501 0.012 . 1 . . . . . 154 S CA . 52829 1 69 . 1 . 1 14 14 SER CB C 13 64.008 0.005 . 1 . . . . . 154 S CB . 52829 1 70 . 1 . 1 14 14 SER N N 15 119.616 0.019 . 1 . . . . . 154 S N . 52829 1 71 . 1 . 1 15 15 ASP H H 1 8.310 0.001 . 1 . . . . . 155 D H . 52829 1 72 . 1 . 1 15 15 ASP C C 13 176.247 0.018 . 1 . . . . . 155 D CO . 52829 1 73 . 1 . 1 15 15 ASP CA C 13 54.507 0.009 . 1 . . . . . 155 D CA . 52829 1 74 . 1 . 1 15 15 ASP CB C 13 41.118 0.065 . 1 . . . . . 155 D CB . 52829 1 75 . 1 . 1 15 15 ASP N N 15 123.411 0.024 . 1 . . . . . 155 D N . 52829 1 76 . 1 . 1 16 16 ILE H H 1 7.962 0.000 . 1 . . . . . 156 I H . 52829 1 77 . 1 . 1 16 16 ILE C C 13 176.730 0.024 . 1 . . . . . 156 I CO . 52829 1 78 . 1 . 1 16 16 ILE CA C 13 61.898 0.000 . 1 . . . . . 156 I CA . 52829 1 79 . 1 . 1 16 16 ILE CB C 13 38.494 0.000 . 1 . . . . . 156 I CB . 52829 1 80 . 1 . 1 16 16 ILE N N 15 121.036 0.022 . 1 . . . . . 156 I N . 52829 1 81 . 1 . 1 17 17 ILE H H 1 8.006 0.000 . 1 . . . . . 157 I H . 52829 1 82 . 1 . 1 17 17 ILE C C 13 177.182 0.006 . 1 . . . . . 157 I CO . 52829 1 83 . 1 . 1 17 17 ILE CA C 13 61.877 0.003 . 1 . . . . . 157 I CA . 52829 1 84 . 1 . 1 17 17 ILE CB C 13 38.319 0.001 . 1 . . . . . 157 I CB . 52829 1 85 . 1 . 1 17 17 ILE N N 15 124.132 0.029 . 1 . . . . . 157 I N . 52829 1 86 . 1 . 1 18 18 GLY H H 1 8.326 0.001 . 1 . . . . . 158 G H . 52829 1 87 . 1 . 1 18 18 GLY C C 13 174.321 0.008 . 1 . . . . . 158 G CO . 52829 1 88 . 1 . 1 18 18 GLY CA C 13 45.714 0.002 . 1 . . . . . 158 G CA . 52829 1 89 . 1 . 1 18 18 GLY N N 15 112.222 0.016 . 1 . . . . . 158 G N . 52829 1 90 . 1 . 1 19 19 ASN H H 1 8.183 0.000 . 1 . . . . . 159 N H . 52829 1 91 . 1 . 1 19 19 ASN C C 13 175.603 0.012 . 1 . . . . . 159 N CO . 52829 1 92 . 1 . 1 19 19 ASN CA C 13 53.563 0.042 . 1 . . . . . 159 N CA . 52829 1 93 . 1 . 1 19 19 ASN CB C 13 38.812 0.018 . 1 . . . . . 159 N CB . 52829 1 94 . 1 . 1 19 19 ASN N N 15 119.482 0.018 . 1 . . . . . 159 N N . 52829 1 95 . 1 . 1 20 20 LEU H H 1 8.098 0.001 . 1 . . . . . 160 L H . 52829 1 96 . 1 . 1 20 20 LEU C C 13 177.690 0.010 . 1 . . . . . 160 L CO . 52829 1 97 . 1 . 1 20 20 LEU CA C 13 55.913 0.020 . 1 . . . . . 160 L CA . 52829 1 98 . 1 . 1 20 20 LEU CB C 13 42.189 0.007 . 1 . . . . . 160 L CB . 52829 1 99 . 1 . 1 20 20 LEU N N 15 122.635 0.034 . 1 . . . . . 160 L N . 52829 1 100 . 1 . 1 21 21 ARG H H 1 8.127 0.002 . 1 . . . . . 161 R H . 52829 1 101 . 1 . 1 21 21 ARG C C 13 176.356 0.008 . 1 . . . . . 161 R CO . 52829 1 102 . 1 . 1 21 21 ARG CA C 13 56.618 0.020 . 1 . . . . . 161 R CA . 52829 1 103 . 1 . 1 21 21 ARG CB C 13 30.560 0.000 . 1 . . . . . 161 R CB . 52829 1 104 . 1 . 1 21 21 ARG N N 15 121.181 0.051 . 1 . . . . . 161 R N . 52829 1 105 . 1 . 1 22 22 HIS H H 1 8.268 0.002 . 1 . . . . . 162 H H . 52829 1 106 . 1 . 1 22 22 HIS C C 13 174.901 0.017 . 1 . . . . . 162 H CO . 52829 1 107 . 1 . 1 22 22 HIS CA C 13 56.026 0.000 . 1 . . . . . 162 H CA . 52829 1 108 . 1 . 1 22 22 HIS CB C 13 29.598 0.148 . 1 . . . . . 162 H CB . 52829 1 109 . 1 . 1 22 22 HIS N N 15 120.059 0.021 . 1 . . . . . 162 H N . 52829 1 110 . 1 . 1 23 23 MET H H 1 8.195 0.000 . 1 . . . . . 163 M H . 52829 1 111 . 1 . 1 23 23 MET C C 13 175.737 0.006 . 1 . . . . . 163 M CO . 52829 1 112 . 1 . 1 23 23 MET CA C 13 55.719 0.066 . 1 . . . . . 163 M CA . 52829 1 113 . 1 . 1 23 23 MET CB C 13 33.001 0.020 . 1 . . . . . 163 M CB . 52829 1 114 . 1 . 1 23 23 MET N N 15 122.134 0.037 . 1 . . . . . 163 M N . 52829 1 115 . 1 . 1 24 24 ALA H H 1 8.205 0.000 . 1 . . . . . 164 A H . 52829 1 116 . 1 . 1 24 24 ALA C C 13 177.599 0.013 . 1 . . . . . 164 A CO . 52829 1 117 . 1 . 1 24 24 ALA CA C 13 52.543 0.021 . 1 . . . . . 164 A CA . 52829 1 118 . 1 . 1 24 24 ALA CB C 13 19.164 0.004 . 1 . . . . . 164 A CB . 52829 1 119 . 1 . 1 24 24 ALA N N 15 125.617 0.028 . 1 . . . . . 164 A N . 52829 1 120 . 1 . 1 25 25 LEU H H 1 8.095 0.001 . 1 . . . . . 165 L H . 52829 1 121 . 1 . 1 25 25 LEU C C 13 177.089 0.010 . 1 . . . . . 165 L CO . 52829 1 122 . 1 . 1 25 25 LEU CA C 13 55.331 0.048 . 1 . . . . . 165 L CA . 52829 1 123 . 1 . 1 25 25 LEU CB C 13 42.571 0.064 . 1 . . . . . 165 L CB . 52829 1 124 . 1 . 1 25 25 LEU N N 15 121.761 0.024 . 1 . . . . . 165 L N . 52829 1 125 . 1 . 1 26 26 ASP H H 1 8.230 0.001 . 1 . . . . . 166 D H . 52829 1 126 . 1 . 1 26 26 ASP C C 13 176.356 0.012 . 1 . . . . . 166 D CO . 52829 1 127 . 1 . 1 26 26 ASP CA C 13 54.243 0.022 . 1 . . . . . 166 D CA . 52829 1 128 . 1 . 1 26 26 ASP CB C 13 41.094 0.047 . 1 . . . . . 166 D CB . 52829 1 129 . 1 . 1 26 26 ASP N N 15 121.392 0.015 . 1 . . . . . 166 D N . 52829 1 130 . 1 . 1 27 27 MET H H 1 8.266 0.002 . 1 . . . . . 167 M H . 52829 1 131 . 1 . 1 27 27 MET C C 13 176.984 0.007 . 1 . . . . . 167 M CO . 52829 1 132 . 1 . 1 27 27 MET CA C 13 55.623 0.010 . 1 . . . . . 167 M CA . 52829 1 133 . 1 . 1 27 27 MET CB C 13 32.577 0.010 . 1 . . . . . 167 M CB . 52829 1 134 . 1 . 1 27 27 MET N N 15 121.630 0.067 . 1 . . . . . 167 M N . 52829 1 135 . 1 . 1 28 28 GLY H H 1 8.431 0.000 . 1 . . . . . 168 G H . 52829 1 136 . 1 . 1 28 28 GLY C C 13 174.030 0.010 . 1 . . . . . 168 G CO . 52829 1 137 . 1 . 1 28 28 GLY CA C 13 45.621 0.025 . 1 . . . . . 168 G CA . 52829 1 138 . 1 . 1 28 28 GLY N N 15 110.103 0.017 . 1 . . . . . 168 G N . 52829 1 139 . 1 . 1 29 29 ASN H H 1 8.233 0.001 . 1 . . . . . 169 N H . 52829 1 140 . 1 . 1 29 29 ASN C C 13 175.310 0.012 . 1 . . . . . 169 N CO . 52829 1 141 . 1 . 1 29 29 ASN CA C 13 53.225 0.013 . 1 . . . . . 169 N CA . 52829 1 142 . 1 . 1 29 29 ASN CB C 13 39.224 0.007 . 1 . . . . . 169 N CB . 52829 1 143 . 1 . 1 29 29 ASN N N 15 119.189 0.025 . 1 . . . . . 169 N N . 52829 1 144 . 1 . 1 30 30 GLU H H 1 8.448 0.000 . 1 . . . . . 170 E H . 52829 1 145 . 1 . 1 30 30 GLU C C 13 176.634 0.030 . 1 . . . . . 170 E CO . 52829 1 146 . 1 . 1 30 30 GLU CA C 13 57.048 0.000 . 1 . . . . . 170 E CA . 52829 1 147 . 1 . 1 30 30 GLU CB C 13 30.069 0.112 . 1 . . . . . 170 E CB . 52829 1 148 . 1 . 1 30 30 GLU N N 15 121.988 0.026 . 1 . . . . . 170 E N . 52829 1 149 . 1 . 1 31 31 ILE H H 1 8.072 0.000 . 1 . . . . . 171 I H . 52829 1 150 . 1 . 1 31 31 ILE C C 13 176.093 0.026 . 1 . . . . . 171 I CO . 52829 1 151 . 1 . 1 31 31 ILE CA C 13 61.532 0.045 . 1 . . . . . 171 I CA . 52829 1 152 . 1 . 1 31 31 ILE CB C 13 38.695 0.066 . 1 . . . . . 171 I CB . 52829 1 153 . 1 . 1 31 31 ILE N N 15 121.788 0.046 . 1 . . . . . 171 I N . 52829 1 154 . 1 . 1 32 32 ASP H H 1 8.330 0.001 . 1 . . . . . 172 D H . 52829 1 155 . 1 . 1 32 32 ASP C C 13 176.952 0.010 . 1 . . . . . 172 D CO . 52829 1 156 . 1 . 1 32 32 ASP CA C 13 54.465 0.020 . 1 . . . . . 172 D CA . 52829 1 157 . 1 . 1 32 32 ASP CB C 13 41.215 0.073 . 1 . . . . . 172 D CB . 52829 1 158 . 1 . 1 32 32 ASP N N 15 124.518 0.023 . 1 . . . . . 172 D N . 52829 1 159 . 1 . 1 33 33 THR H H 1 8.061 0.001 . 1 . . . . . 173 T H . 52829 1 160 . 1 . 1 33 33 THR C C 13 175.281 0.018 . 1 . . . . . 173 T CO . 52829 1 161 . 1 . 1 33 33 THR CA C 13 62.647 0.012 . 1 . . . . . 173 T CA . 52829 1 162 . 1 . 1 33 33 THR CB C 13 69.399 0.047 . 1 . . . . . 173 T CB . 52829 1 163 . 1 . 1 33 33 THR N N 15 115.112 0.022 . 1 . . . . . 173 T N . 52829 1 164 . 1 . 1 34 34 GLN H H 1 8.295 0.001 . 1 . . . . . 174 Q H . 52829 1 165 . 1 . 1 34 34 GLN C C 13 176.108 0.018 . 1 . . . . . 174 Q CO . 52829 1 166 . 1 . 1 34 34 GLN CA C 13 56.632 0.005 . 1 . . . . . 174 Q CA . 52829 1 167 . 1 . 1 34 34 GLN CB C 13 29.019 0.025 . 1 . . . . . 174 Q CB . 52829 1 168 . 1 . 1 34 34 GLN N N 15 122.152 0.033 . 1 . . . . . 174 Q N . 52829 1 169 . 1 . 1 35 35 ASN H H 1 8.278 0.002 . 1 . . . . . 175 N H . 52829 1 170 . 1 . 1 35 35 ASN C C 13 175.194 0.005 . 1 . . . . . 175 N CO . 52829 1 171 . 1 . 1 35 35 ASN CA C 13 53.458 0.009 . 1 . . . . . 175 N CA . 52829 1 172 . 1 . 1 35 35 ASN CB C 13 38.745 0.077 . 1 . . . . . 175 N CB . 52829 1 173 . 1 . 1 35 35 ASN N N 15 119.530 0.032 . 1 . . . . . 175 N N . 52829 1 174 . 1 . 1 36 36 ARG H H 1 8.147 0.002 . 1 . . . . . 176 R H . 52829 1 175 . 1 . 1 36 36 ARG C C 13 176.287 0.014 . 1 . . . . . 176 R CO . 52829 1 176 . 1 . 1 36 36 ARG CA C 13 56.427 0.000 . 1 . . . . . 176 R CA . 52829 1 177 . 1 . 1 36 36 ARG CB C 13 30.700 0.065 . 1 . . . . . 176 R CB . 52829 1 178 . 1 . 1 36 36 ARG N N 15 121.764 0.043 . 1 . . . . . 176 R N . 52829 1 179 . 1 . 1 37 37 GLN H H 1 8.349 0.000 . 1 . . . . . 177 Q H . 52829 1 180 . 1 . 1 37 37 GLN C C 13 176.195 0.010 . 1 . . . . . 177 Q CO . 52829 1 181 . 1 . 1 37 37 GLN CA C 13 56.127 0.047 . 1 . . . . . 177 Q CA . 52829 1 182 . 1 . 1 37 37 GLN CB C 13 29.020 0.015 . 1 . . . . . 177 Q CB . 52829 1 183 . 1 . 1 37 37 GLN N N 15 122.199 0.022 . 1 . . . . . 177 Q N . 52829 1 184 . 1 . 1 38 38 ILE H H 1 8.054 0.000 . 1 . . . . . 178 I H . 52829 1 185 . 1 . 1 38 38 ILE C C 13 175.877 0.016 . 1 . . . . . 178 I CO . 52829 1 186 . 1 . 1 38 38 ILE CA C 13 61.459 0.001 . 1 . . . . . 178 I CA . 52829 1 187 . 1 . 1 38 38 ILE CB C 13 38.811 0.079 . 1 . . . . . 178 I CB . 52829 1 188 . 1 . 1 38 38 ILE N N 15 122.290 0.027 . 1 . . . . . 178 I N . 52829 1 189 . 1 . 1 39 39 ASP H H 1 8.265 0.000 . 1 . . . . . 179 D H . 52829 1 190 . 1 . 1 39 39 ASP C C 13 176.178 0.012 . 1 . . . . . 179 D CO . 52829 1 191 . 1 . 1 39 39 ASP CA C 13 54.584 0.010 . 1 . . . . . 179 D CA . 52829 1 192 . 1 . 1 39 39 ASP CB C 13 41.225 0.097 . 1 . . . . . 179 D CB . 52829 1 193 . 1 . 1 39 39 ASP N N 15 124.361 0.030 . 1 . . . . . 179 D N . 52829 1 194 . 1 . 1 40 40 ARG H H 1 8.076 0.001 . 1 . . . . . 180 R H . 52829 1 195 . 1 . 1 40 40 ARG C C 13 176.395 0.014 . 1 . . . . . 180 R CO . 52829 1 196 . 1 . 1 40 40 ARG CA C 13 56.255 0.022 . 1 . . . . . 180 R CA . 52829 1 197 . 1 . 1 40 40 ARG CB C 13 30.659 0.041 . 1 . . . . . 180 R CB . 52829 1 198 . 1 . 1 40 40 ARG N N 15 121.729 0.019 . 1 . . . . . 180 R N . 52829 1 199 . 1 . 1 41 41 ILE H H 1 8.175 0.001 . 1 . . . . . 181 I H . 52829 1 200 . 1 . 1 41 41 ILE C C 13 176.007 0.022 . 1 . . . . . 181 I CO . 52829 1 201 . 1 . 1 41 41 ILE CA C 13 61.471 0.000 . 1 . . . . . 181 I CA . 52829 1 202 . 1 . 1 41 41 ILE CB C 13 38.723 0.000 . 1 . . . . . 181 I CB . 52829 1 203 . 1 . 1 41 41 ILE N N 15 123.208 0.020 . 1 . . . . . 181 I N . 52829 1 204 . 1 . 1 42 42 MET H H 1 8.333 0.001 . 1 . . . . . 182 M H . 52829 1 205 . 1 . 1 42 42 MET C C 13 176.190 0.019 . 1 . . . . . 182 M CO . 52829 1 206 . 1 . 1 42 42 MET CA C 13 55.412 0.088 . 1 . . . . . 182 M CA . 52829 1 207 . 1 . 1 42 42 MET CB C 13 32.552 0.000 . 1 . . . . . 182 M CB . 52829 1 208 . 1 . 1 42 42 MET N N 15 124.598 0.036 . 1 . . . . . 182 M N . 52829 1 209 . 1 . 1 43 43 GLU H H 1 8.267 0.001 . 1 . . . . . 183 E H . 52829 1 210 . 1 . 1 43 43 GLU C C 13 176.409 0.032 . 1 . . . . . 183 E CO . 52829 1 211 . 1 . 1 43 43 GLU CA C 13 56.645 0.081 . 1 . . . . . 183 E CA . 52829 1 212 . 1 . 1 43 43 GLU CB C 13 30.218 0.010 . 1 . . . . . 183 E CB . 52829 1 213 . 1 . 1 43 43 GLU N N 15 123.040 0.035 . 1 . . . . . 183 E N . 52829 1 214 . 1 . 1 44 44 LYS H H 1 8.261 0.001 . 1 . . . . . 184 K H . 52829 1 215 . 1 . 1 44 44 LYS C C 13 176.451 0.015 . 1 . . . . . 184 K CO . 52829 1 216 . 1 . 1 44 44 LYS CA C 13 56.288 0.057 . 1 . . . . . 184 K CA . 52829 1 217 . 1 . 1 44 44 LYS CB C 13 33.046 0.022 . 1 . . . . . 184 K CB . 52829 1 218 . 1 . 1 44 44 LYS N N 15 123.019 0.025 . 1 . . . . . 184 K N . 52829 1 219 . 1 . 1 45 45 ALA H H 1 8.291 0.001 . 1 . . . . . 185 A H . 52829 1 220 . 1 . 1 45 45 ALA C C 13 177.644 0.005 . 1 . . . . . 185 A CO . 52829 1 221 . 1 . 1 45 45 ALA CA C 13 52.723 0.015 . 1 . . . . . 185 A CA . 52829 1 222 . 1 . 1 45 45 ALA CB C 13 19.208 0.001 . 1 . . . . . 185 A CB . 52829 1 223 . 1 . 1 45 45 ALA N N 15 126.056 0.033 . 1 . . . . . 185 A N . 52829 1 224 . 1 . 1 46 46 ASP H H 1 8.283 0.001 . 1 . . . . . 186 D H . 52829 1 225 . 1 . 1 46 46 ASP C C 13 176.724 0.019 . 1 . . . . . 186 D CO . 52829 1 226 . 1 . 1 46 46 ASP CA C 13 54.320 0.012 . 1 . . . . . 186 D CA . 52829 1 227 . 1 . 1 46 46 ASP CB C 13 41.187 0.013 . 1 . . . . . 186 D CB . 52829 1 228 . 1 . 1 46 46 ASP N N 15 120.379 0.022 . 1 . . . . . 186 D N . 52829 1 229 . 1 . 1 47 47 SER H H 1 8.207 0.001 . 1 . . . . . 187 S H . 52829 1 230 . 1 . 1 47 47 SER C C 13 174.744 0.014 . 1 . . . . . 187 S CO . 52829 1 231 . 1 . 1 47 47 SER CA C 13 59.105 0.021 . 1 . . . . . 187 S CA . 52829 1 232 . 1 . 1 47 47 SER CB C 13 63.728 0.040 . 1 . . . . . 187 S CB . 52829 1 233 . 1 . 1 47 47 SER N N 15 117.371 0.036 . 1 . . . . . 187 S N . 52829 1 234 . 1 . 1 48 48 ASN H H 1 8.417 0.000 . 1 . . . . . 188 N H . 52829 1 235 . 1 . 1 48 48 ASN C C 13 175.425 0.018 . 1 . . . . . 188 N CO . 52829 1 236 . 1 . 1 48 48 ASN CA C 13 53.730 0.037 . 1 . . . . . 188 N CA . 52829 1 237 . 1 . 1 48 48 ASN CB C 13 38.785 0.000 . 1 . . . . . 188 N CB . 52829 1 238 . 1 . 1 48 48 ASN N N 15 121.107 0.027 . 1 . . . . . 188 N N . 52829 1 239 . 1 . 1 49 49 LYS H H 1 8.069 0.001 . 1 . . . . . 189 K H . 52829 1 240 . 1 . 1 49 49 LYS C C 13 176.900 0.016 . 1 . . . . . 189 K CO . 52829 1 241 . 1 . 1 49 49 LYS CA C 13 56.882 0.062 . 1 . . . . . 189 K CA . 52829 1 242 . 1 . 1 49 49 LYS CB C 13 32.928 0.040 . 1 . . . . . 189 K CB . 52829 1 243 . 1 . 1 49 49 LYS N N 15 121.867 0.033 . 1 . . . . . 189 K N . 52829 1 244 . 1 . 1 50 50 THR H H 1 8.068 0.002 . 1 . . . . . 190 T H . 52829 1 245 . 1 . 1 50 50 THR C C 13 174.618 0.015 . 1 . . . . . 190 T CO . 52829 1 246 . 1 . 1 50 50 THR CA C 13 62.660 0.042 . 1 . . . . . 190 T CA . 52829 1 247 . 1 . 1 50 50 THR CB C 13 69.691 0.027 . 1 . . . . . 190 T CB . 52829 1 248 . 1 . 1 50 50 THR N N 15 115.766 0.046 . 1 . . . . . 190 T N . 52829 1 249 . 1 . 1 51 51 ARG H H 1 8.209 0.003 . 1 . . . . . 191 R H . 52829 1 250 . 1 . 1 51 51 ARG C C 13 176.692 0.016 . 1 . . . . . 191 R CO . 52829 1 251 . 1 . 1 51 51 ARG CA C 13 56.505 0.026 . 1 . . . . . 191 R CA . 52829 1 252 . 1 . 1 51 51 ARG CB C 13 30.572 0.071 . 1 . . . . . 191 R CB . 52829 1 253 . 1 . 1 51 51 ARG N N 15 124.283 0.032 . 1 . . . . . 191 R N . 52829 1 254 . 1 . 1 52 52 ILE H H 1 8.145 0.001 . 1 . . . . . 192 I H . 52829 1 255 . 1 . 1 52 52 ILE C C 13 176.138 0.027 . 1 . . . . . 192 I CO . 52829 1 256 . 1 . 1 52 52 ILE CA C 13 61.681 0.060 . 1 . . . . . 192 I CA . 52829 1 257 . 1 . 1 52 52 ILE CB C 13 38.605 0.056 . 1 . . . . . 192 I CB . 52829 1 258 . 1 . 1 52 52 ILE N N 15 123.174 0.025 . 1 . . . . . 192 I N . 52829 1 259 . 1 . 1 53 53 ASP H H 1 8.352 0.001 . 1 . . . . . 193 D H . 52829 1 260 . 1 . 1 53 53 ASP C C 13 176.920 0.021 . 1 . . . . . 193 D CO . 52829 1 261 . 1 . 1 53 53 ASP CA C 13 54.620 0.011 . 1 . . . . . 193 D CA . 52829 1 262 . 1 . 1 53 53 ASP CB C 13 41.097 0.002 . 1 . . . . . 193 D CB . 52829 1 263 . 1 . 1 53 53 ASP N N 15 124.542 0.034 . 1 . . . . . 193 D N . 52829 1 264 . 1 . 1 54 54 GLU H H 1 8.280 0.003 . 1 . . . . . 194 E H . 52829 1 265 . 1 . 1 54 54 GLU C C 13 177.200 0.015 . 1 . . . . . 194 E CO . 52829 1 266 . 1 . 1 54 54 GLU CA C 13 57.740 0.019 . 1 . . . . . 194 E CA . 52829 1 267 . 1 . 1 54 54 GLU CB C 13 29.907 0.011 . 1 . . . . . 194 E CB . 52829 1 268 . 1 . 1 54 54 GLU N N 15 122.568 0.044 . 1 . . . . . 194 E N . 52829 1 269 . 1 . 1 55 55 ALA H H 1 8.207 0.001 . 1 . . . . . 195 A H . 52829 1 270 . 1 . 1 55 55 ALA C C 13 178.532 0.004 . 1 . . . . . 195 A CO . 52829 1 271 . 1 . 1 55 55 ALA CA C 13 53.468 0.106 . 1 . . . . . 195 A CA . 52829 1 272 . 1 . 1 55 55 ALA CB C 13 18.716 0.016 . 1 . . . . . 195 A CB . 52829 1 273 . 1 . 1 55 55 ALA N N 15 124.036 0.027 . 1 . . . . . 195 A N . 52829 1 274 . 1 . 1 56 56 ASN H H 1 8.168 0.000 . 1 . . . . . 196 N H . 52829 1 275 . 1 . 1 56 56 ASN C C 13 175.866 0.003 . 1 . . . . . 196 N CO . 52829 1 276 . 1 . 1 56 56 ASN CA C 13 53.779 0.012 . 1 . . . . . 196 N CA . 52829 1 277 . 1 . 1 56 56 ASN CB C 13 38.761 0.058 . 1 . . . . . 196 N CB . 52829 1 278 . 1 . 1 56 56 ASN N N 15 117.582 0.023 . 1 . . . . . 196 N N . 52829 1 279 . 1 . 1 57 57 GLN H H 1 8.126 0.001 . 1 . . . . . 197 Q H . 52829 1 280 . 1 . 1 57 57 GLN C C 13 176.497 0.004 . 1 . . . . . 197 Q CO . 52829 1 281 . 1 . 1 57 57 GLN CA C 13 56.669 0.000 . 1 . . . . . 197 Q CA . 52829 1 282 . 1 . 1 57 57 GLN CB C 13 29.017 0.000 . 1 . . . . . 197 Q CB . 52829 1 283 . 1 . 1 57 57 GLN N N 15 120.834 0.029 . 1 . . . . . 197 Q N . 52829 1 284 . 1 . 1 58 58 ARG H H 1 8.138 0.001 . 1 . . . . . 198 R H . 52829 1 285 . 1 . 1 58 58 ARG C C 13 176.444 0.008 . 1 . . . . . 198 R CO . 52829 1 286 . 1 . 1 58 58 ARG CA C 13 56.724 0.042 . 1 . . . . . 198 R CA . 52829 1 287 . 1 . 1 58 58 ARG CB C 13 30.632 0.003 . 1 . . . . . 198 R CB . 52829 1 288 . 1 . 1 58 58 ARG N N 15 121.597 0.046 . 1 . . . . . 198 R N . 52829 1 289 . 1 . 1 59 59 ALA H H 1 8.128 0.001 . 1 . . . . . 199 A H . 52829 1 290 . 1 . 1 59 59 ALA C C 13 178.155 0.004 . 1 . . . . . 199 A CO . 52829 1 291 . 1 . 1 59 59 ALA CA C 13 52.933 0.002 . 1 . . . . . 199 A CA . 52829 1 292 . 1 . 1 59 59 ALA CB C 13 19.124 0.044 . 1 . . . . . 199 A CB . 52829 1 293 . 1 . 1 59 59 ALA N N 15 124.831 0.034 . 1 . . . . . 199 A N . 52829 1 294 . 1 . 1 60 60 THR H H 1 7.984 0.000 . 1 . . . . . 200 T H . 52829 1 295 . 1 . 1 60 60 THR C C 13 174.617 0.014 . 1 . . . . . 200 T CO . 52829 1 296 . 1 . 1 60 60 THR CA C 13 62.294 0.013 . 1 . . . . . 200 T CA . 52829 1 297 . 1 . 1 60 60 THR CB C 13 69.833 0.030 . 1 . . . . . 200 T CB . 52829 1 298 . 1 . 1 60 60 THR N N 15 113.968 0.022 . 1 . . . . . 200 T N . 52829 1 299 . 1 . 1 61 61 LYS H H 1 8.143 0.001 . 1 . . . . . 201 K H . 52829 1 300 . 1 . 1 61 61 LYS C C 13 176.324 0.017 . 1 . . . . . 201 K CO . 52829 1 301 . 1 . 1 61 61 LYS CA C 13 56.373 0.044 . 1 . . . . . 201 K CA . 52829 1 302 . 1 . 1 61 61 LYS CB C 13 32.950 0.024 . 1 . . . . . 201 K CB . 52829 1 303 . 1 . 1 61 61 LYS N N 15 124.153 0.026 . 1 . . . . . 201 K N . 52829 1 304 . 1 . 1 62 62 MET H H 1 8.285 0.002 . 1 . . . . . 202 M H . 52829 1 305 . 1 . 1 62 62 MET C C 13 176.024 0.017 . 1 . . . . . 202 M CO . 52829 1 306 . 1 . 1 62 62 MET CA C 13 55.634 0.046 . 1 . . . . . 202 M CA . 52829 1 307 . 1 . 1 62 62 MET CB C 13 32.637 0.029 . 1 . . . . . 202 M CB . 52829 1 308 . 1 . 1 62 62 MET N N 15 122.376 0.050 . 1 . . . . . 202 M N . 52829 1 309 . 1 . 1 63 63 LEU H H 1 8.189 0.001 . 1 . . . . . 203 L H . 52829 1 310 . 1 . 1 63 63 LEU C C 13 176.709 0.006 . 1 . . . . . 203 L CO . 52829 1 311 . 1 . 1 63 63 LEU CA C 13 55.160 0.020 . 1 . . . . . 203 L CA . 52829 1 312 . 1 . 1 63 63 LEU CB C 13 42.549 0.008 . 1 . . . . . 203 L CB . 52829 1 313 . 1 . 1 63 63 LEU N N 15 124.315 0.023 . 1 . . . . . 203 L N . 52829 1 314 . 1 . 1 64 64 GLY H H 1 7.857 0.001 . 1 . . . . . 204 G H . 52829 1 315 . 1 . 1 64 64 GLY C C 13 178.905 0.000 . 1 . . . . . 204 G CO . 52829 1 316 . 1 . 1 64 64 GLY CA C 13 46.126 0.008 . 1 . . . . . 204 G CA . 52829 1 317 . 1 . 1 64 64 GLY N N 15 116.363 0.021 . 1 . . . . . 204 G N . 52829 1 stop_ save_