################################### # 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 27654 _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' . . . 27654 1 2 '2D 1H-13C HSQC' . . . 27654 1 3 '3D HNCO' . . . 27654 1 4 '3D HN(CA)CO' . . . 27654 1 5 '3D HNCA' . . . 27654 1 6 '3D HN(CO)CA' . . . 27654 1 7 '3D HNCB' . . . 27654 1 8 '3D HN(CO)CB' . . . 27654 1 9 '3D HN(CA)HA' . . . 27654 1 10 '3D HN(COCA)HA' . . . 27654 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 $TOPSPIN . . 27654 1 2 $SPARKY . . 27654 1 3 $MARS . . 27654 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.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 3 3 MET HA H 1 4.479 0.01 . 1 . . . . . 177 MET HA . 27654 1 2 . 1 1 3 3 MET C C 13 175.898 0.05 . 1 . . . . . 177 MET C . 27654 1 3 . 1 1 3 3 MET CA C 13 55.461 0.1 . 1 . . . . . 177 MET CA . 27654 1 4 . 1 1 4 4 ASP H H 1 8.164 0.01 . 1 . . . . . 178 ASP H . 27654 1 5 . 1 1 4 4 ASP HA H 1 4.582 0.01 . 1 . . . . . 178 ASP HA . 27654 1 6 . 1 1 4 4 ASP C C 13 175.676 0.05 . 1 . . . . . 178 ASP C . 27654 1 7 . 1 1 4 4 ASP CA C 13 54.425 0.1 . 1 . . . . . 178 ASP CA . 27654 1 8 . 1 1 4 4 ASP CB C 13 41.072 0.1 . 1 . . . . . 178 ASP CB . 27654 1 9 . 1 1 4 4 ASP N N 15 120.95 0.05 . 1 . . . . . 178 ASP N . 27654 1 10 . 1 1 5 5 MET H H 1 8.116 0.01 . 1 . . . . . 179 MET H . 27654 1 11 . 1 1 5 5 MET HA H 1 4.787 0.01 . 1 . . . . . 179 MET HA . 27654 1 12 . 1 1 5 5 MET C C 13 174.025 0.05 . 1 . . . . . 179 MET C . 27654 1 13 . 1 1 5 5 MET CA C 13 53.236 0.1 . 1 . . . . . 179 MET CA . 27654 1 14 . 1 1 5 5 MET CB C 13 32.584 0.1 . 1 . . . . . 179 MET CB . 27654 1 15 . 1 1 5 5 MET N N 15 121.397 0.05 . 1 . . . . . 179 MET N . 27654 1 16 . 1 1 6 6 PRO HA H 1 4.462 0.01 . 1 . . . . . 180 PRO HA . 27654 1 17 . 1 1 6 6 PRO C C 13 176.733 0.05 . 1 . . . . . 180 PRO C . 27654 1 18 . 1 1 6 6 PRO CA C 13 63.004 0.1 . 1 . . . . . 180 PRO CA . 27654 1 19 . 1 1 6 6 PRO CB C 13 32.096 0.1 . 1 . . . . . 180 PRO CB . 27654 1 20 . 1 1 7 7 VAL H H 1 8.225 0.01 . 1 . . . . . 181 VAL H . 27654 1 21 . 1 1 7 7 VAL HA H 1 4.056 0.01 . 1 . . . . . 181 VAL HA . 27654 1 22 . 1 1 7 7 VAL C C 13 175.751 0.05 . 1 . . . . . 181 VAL C . 27654 1 23 . 1 1 7 7 VAL CA C 13 62.058 0.1 . 1 . . . . . 181 VAL CA . 27654 1 24 . 1 1 7 7 VAL CB C 13 33.169 0.1 . 1 . . . . . 181 VAL CB . 27654 1 25 . 1 1 7 7 VAL N N 15 120.73 0.05 . 1 . . . . . 181 VAL N . 27654 1 26 . 1 1 8 8 ASP H H 1 8.546 0.01 . 1 . . . . . 182 ASP H . 27654 1 27 . 1 1 8 8 ASP HA H 1 4.909 0.01 . 1 . . . . . 182 ASP HA . 27654 1 28 . 1 1 8 8 ASP CA C 13 51.765 0.1 . 1 . . . . . 182 ASP CA . 27654 1 29 . 1 1 8 8 ASP CB C 13 41.703 0.1 . 1 . . . . . 182 ASP CB . 27654 1 30 . 1 1 8 8 ASP N N 15 126.265 0.05 . 1 . . . . . 182 ASP N . 27654 1 31 . 1 1 9 9 PRO C C 13 176.865 0.05 . 1 . . . . . 183 PRO C . 27654 1 32 . 1 1 9 9 PRO CA C 13 63.667 0.1 . 1 . . . . . 183 PRO CA . 27654 1 33 . 1 1 10 10 ASN H H 1 8.572 0.01 . 1 . . . . . 184 ASN H . 27654 1 34 . 1 1 10 10 ASN HA H 1 4.695 0.01 . 1 . . . . . 184 ASN HA . 27654 1 35 . 1 1 10 10 ASN C C 13 174.964 0.05 . 1 . . . . . 184 ASN C . 27654 1 36 . 1 1 10 10 ASN CA C 13 53.26 0.1 . 1 . . . . . 184 ASN CA . 27654 1 37 . 1 1 10 10 ASN CB C 13 39.131 0.1 . 1 . . . . . 184 ASN CB . 27654 1 38 . 1 1 10 10 ASN N N 15 117.39 0.05 . 1 . . . . . 184 ASN N . 27654 1 39 . 1 1 11 11 GLU H H 1 7.836 0.01 . 1 . . . . . 185 GLU H . 27654 1 40 . 1 1 11 11 GLU HA H 1 4.557 0.01 . 1 . . . . . 185 GLU HA . 27654 1 41 . 1 1 11 11 GLU C C 13 174.042 0.05 . 1 . . . . . 185 GLU C . 27654 1 42 . 1 1 11 11 GLU CA C 13 54.469 0.1 . 1 . . . . . 185 GLU CA . 27654 1 43 . 1 1 11 11 GLU CB C 13 30.187 0.1 . 1 . . . . . 185 GLU CB . 27654 1 44 . 1 1 11 11 GLU N N 15 122.642 0.05 . 1 . . . . . 185 GLU N . 27654 1 45 . 1 1 12 12 PRO HA H 1 4.306 0.01 . 1 . . . . . 186 PRO HA . 27654 1 46 . 1 1 12 12 PRO C C 13 175.326 0.05 . 1 . . . . . 186 PRO C . 27654 1 47 . 1 1 12 12 PRO CA C 13 63.045 0.1 . 1 . . . . . 186 PRO CA . 27654 1 48 . 1 1 12 12 PRO CB C 13 32.173 0.1 . 1 . . . . . 186 PRO CB . 27654 1 49 . 1 1 13 13 THR H H 1 7.55 0.01 . 1 . . . . . 187 THR H . 27654 1 50 . 1 1 13 13 THR HA H 1 4.13 0.01 . 1 . . . . . 187 THR HA . 27654 1 51 . 1 1 13 13 THR C C 13 173.015 0.05 . 1 . . . . . 187 THR C . 27654 1 52 . 1 1 13 13 THR CA C 13 59.659 0.1 . 1 . . . . . 187 THR CA . 27654 1 53 . 1 1 13 13 THR CB C 13 71.323 0.1 . 1 . . . . . 187 THR CB . 27654 1 54 . 1 1 13 13 THR N N 15 109.179 0.05 . 1 . . . . . 187 THR N . 27654 1 55 . 1 1 14 14 TYR H H 1 8.282 0.01 . 1 . . . . . 188 TYR H . 27654 1 56 . 1 1 14 14 TYR C C 13 174.218 0.05 . 1 . . . . . 188 TYR C . 27654 1 57 . 1 1 14 14 TYR CA C 13 57.158 0.1 . 1 . . . . . 188 TYR CA . 27654 1 58 . 1 1 14 14 TYR CB C 13 43.624 0.1 . 1 . . . . . 188 TYR CB . 27654 1 59 . 1 1 14 14 TYR N N 15 118.424 0.05 . 1 . . . . . 188 TYR N . 27654 1 60 . 1 1 15 15 CYS H H 1 7.136 0.01 . 1 . . . . . 189 CYS H . 27654 1 61 . 1 1 15 15 CYS HA H 1 3.676 0.01 . 1 . . . . . 189 CYS HA . 27654 1 62 . 1 1 15 15 CYS C C 13 175.158 0.05 . 1 . . . . . 189 CYS C . 27654 1 63 . 1 1 15 15 CYS CA C 13 59.431 0.1 . 1 . . . . . 189 CYS CA . 27654 1 64 . 1 1 15 15 CYS CB C 13 30.335 0.1 . 1 . . . . . 189 CYS CB . 27654 1 65 . 1 1 15 15 CYS N N 15 115.547 0.05 . 1 . . . . . 189 CYS N . 27654 1 66 . 1 1 16 16 LEU H H 1 9.965 0.01 . 1 . . . . . 190 LEU H . 27654 1 67 . 1 1 16 16 LEU HA H 1 4.342 0.01 . 1 . . . . . 190 LEU HA . 27654 1 68 . 1 1 16 16 LEU C C 13 177.924 0.05 . 1 . . . . . 190 LEU C . 27654 1 69 . 1 1 16 16 LEU CA C 13 56.834 0.1 . 1 . . . . . 190 LEU CA . 27654 1 70 . 1 1 16 16 LEU CB C 13 42.666 0.1 . 1 . . . . . 190 LEU CB . 27654 1 71 . 1 1 16 16 LEU N N 15 126.242 0.05 . 1 . . . . . 190 LEU N . 27654 1 72 . 1 1 17 17 CYS H H 1 7.619 0.01 . 1 . . . . . 191 CYS H . 27654 1 73 . 1 1 17 17 CYS HA H 1 4.624 0.01 . 1 . . . . . 191 CYS HA . 27654 1 74 . 1 1 17 17 CYS C C 13 175.89 0.05 . 1 . . . . . 191 CYS C . 27654 1 75 . 1 1 17 17 CYS CA C 13 57.902 0.1 . 1 . . . . . 191 CYS CA . 27654 1 76 . 1 1 17 17 CYS CB C 13 31.184 0.1 . 1 . . . . . 191 CYS CB . 27654 1 77 . 1 1 17 17 CYS N N 15 114.276 0.05 . 1 . . . . . 191 CYS N . 27654 1 78 . 1 1 18 18 HIS H H 1 7.652 0.01 . 1 . . . . . 192 HIS H . 27654 1 79 . 1 1 18 18 HIS HA H 1 4.372 0.01 . 1 . . . . . 192 HIS HA . 27654 1 80 . 1 1 18 18 HIS C C 13 173.962 0.05 . 1 . . . . . 192 HIS C . 27654 1 81 . 1 1 18 18 HIS CA C 13 56.986 0.1 . 1 . . . . . 192 HIS CA . 27654 1 82 . 1 1 18 18 HIS CB C 13 26.901 0.1 . 1 . . . . . 192 HIS CB . 27654 1 83 . 1 1 18 18 HIS N N 15 119.967 0.05 . 1 . . . . . 192 HIS N . 27654 1 84 . 1 1 19 19 GLN H H 1 8.1 0.01 . 1 . . . . . 193 GLN H . 27654 1 85 . 1 1 19 19 GLN HA H 1 5.073 0.01 . 1 . . . . . 193 GLN HA . 27654 1 86 . 1 1 19 19 GLN C C 13 176.218 0.05 . 1 . . . . . 193 GLN C . 27654 1 87 . 1 1 19 19 GLN CA C 13 54.253 0.1 . 1 . . . . . 193 GLN CA . 27654 1 88 . 1 1 19 19 GLN CB C 13 33.077 0.1 . 1 . . . . . 193 GLN CB . 27654 1 89 . 1 1 19 19 GLN N N 15 117.113 0.05 . 1 . . . . . 193 GLN N . 27654 1 90 . 1 1 20 20 VAL H H 1 8.19 0.01 . 1 . . . . . 194 VAL H . 27654 1 91 . 1 1 20 20 VAL HA H 1 4.563 0.01 . 1 . . . . . 194 VAL HA . 27654 1 92 . 1 1 20 20 VAL C C 13 176.139 0.05 . 1 . . . . . 194 VAL C . 27654 1 93 . 1 1 20 20 VAL CA C 13 61.597 0.1 . 1 . . . . . 194 VAL CA . 27654 1 94 . 1 1 20 20 VAL CB C 13 33.171 0.1 . 1 . . . . . 194 VAL CB . 27654 1 95 . 1 1 20 20 VAL N N 15 113.529 0.05 . 1 . . . . . 194 VAL N . 27654 1 96 . 1 1 21 21 SER H H 1 8.888 0.01 . 1 . . . . . 195 SER H . 27654 1 97 . 1 1 21 21 SER HA H 1 4.065 0.01 . 1 . . . . . 195 SER HA . 27654 1 98 . 1 1 21 21 SER C C 13 174.12 0.05 . 1 . . . . . 195 SER C . 27654 1 99 . 1 1 21 21 SER CA C 13 59.523 0.1 . 1 . . . . . 195 SER CA . 27654 1 100 . 1 1 21 21 SER CB C 13 63.352 0.1 . 1 . . . . . 195 SER CB . 27654 1 101 . 1 1 21 21 SER N N 15 115.365 0.05 . 1 . . . . . 195 SER N . 27654 1 102 . 1 1 22 22 TYR H H 1 7.412 0.01 . 1 . . . . . 196 TYR H . 27654 1 103 . 1 1 22 22 TYR HA H 1 4.634 0.01 . 1 . . . . . 196 TYR HA . 27654 1 104 . 1 1 22 22 TYR C C 13 174.701 0.05 . 1 . . . . . 196 TYR C . 27654 1 105 . 1 1 22 22 TYR CA C 13 57.993 0.1 . 1 . . . . . 196 TYR CA . 27654 1 106 . 1 1 22 22 TYR N N 15 120.159 0.05 . 1 . . . . . 196 TYR N . 27654 1 107 . 1 1 23 23 GLY H H 1 8.673 0.01 . 1 . . . . . 197 GLY H . 27654 1 108 . 1 1 23 23 GLY C C 13 173.265 0.05 . 1 . . . . . 197 GLY C . 27654 1 109 . 1 1 23 23 GLY CA C 13 45.725 0.1 . 1 . . . . . 197 GLY CA . 27654 1 110 . 1 1 23 23 GLY N N 15 109.028 0.05 . 1 . . . . . 197 GLY N . 27654 1 111 . 1 1 24 24 GLU H H 1 8.281 0.01 . 1 . . . . . 198 GLU H . 27654 1 112 . 1 1 24 24 GLU C C 13 176.086 0.05 . 1 . . . . . 198 GLU C . 27654 1 113 . 1 1 24 24 GLU CA C 13 56.651 0.1 . 1 . . . . . 198 GLU CA . 27654 1 114 . 1 1 24 24 GLU CB C 13 28.413 0.1 . 1 . . . . . 198 GLU CB . 27654 1 115 . 1 1 24 24 GLU N N 15 122.302 0.05 . 1 . . . . . 198 GLU N . 27654 1 116 . 1 1 25 25 MET H H 1 8.322 0.01 . 1 . . . . . 199 MET H . 27654 1 117 . 1 1 25 25 MET HA H 1 5.505 0.01 . 1 . . . . . 199 MET HA . 27654 1 118 . 1 1 25 25 MET C C 13 175.17 0.05 . 1 . . . . . 199 MET C . 27654 1 119 . 1 1 25 25 MET CA C 13 53.063 0.1 . 1 . . . . . 199 MET CA . 27654 1 120 . 1 1 25 25 MET CB C 13 34.577 0.1 . 1 . . . . . 199 MET CB . 27654 1 121 . 1 1 25 25 MET N N 15 124.114 0.05 . 1 . . . . . 199 MET N . 27654 1 122 . 1 1 26 26 ILE H H 1 9.69 0.01 . 1 . . . . . 200 ILE H . 27654 1 123 . 1 1 26 26 ILE HA H 1 4.763 0.01 . 1 . . . . . 200 ILE HA . 27654 1 124 . 1 1 26 26 ILE C C 13 172.088 0.05 . 1 . . . . . 200 ILE C . 27654 1 125 . 1 1 26 26 ILE CA C 13 58.434 0.1 . 1 . . . . . 200 ILE CA . 27654 1 126 . 1 1 26 26 ILE CB C 13 42.532 0.1 . 1 . . . . . 200 ILE CB . 27654 1 127 . 1 1 26 26 ILE N N 15 121.9 0.05 . 1 . . . . . 200 ILE N . 27654 1 128 . 1 1 27 27 GLY H H 1 8.352 0.01 . 1 . . . . . 201 GLY H . 27654 1 129 . 1 1 27 27 GLY C C 13 172.927 0.05 . 1 . . . . . 201 GLY C . 27654 1 130 . 1 1 27 27 GLY CA C 13 43.302 0.1 . 1 . . . . . 201 GLY CA . 27654 1 131 . 1 1 27 27 GLY N N 15 116.26 0.05 . 1 . . . . . 201 GLY N . 27654 1 132 . 1 1 28 28 CYS H H 1 8.446 0.01 . 1 . . . . . 202 CYS H . 27654 1 133 . 1 1 28 28 CYS HA H 1 4.552 0.01 . 1 . . . . . 202 CYS HA . 27654 1 134 . 1 1 28 28 CYS C C 13 176.956 0.05 . 1 . . . . . 202 CYS C . 27654 1 135 . 1 1 28 28 CYS CA C 13 60.381 0.1 . 1 . . . . . 202 CYS CA . 27654 1 136 . 1 1 28 28 CYS CB C 13 32.337 0.1 . 1 . . . . . 202 CYS CB . 27654 1 137 . 1 1 28 28 CYS N N 15 126.286 0.05 . 1 . . . . . 202 CYS N . 27654 1 138 . 1 1 29 29 ASP H H 1 8.986 0.01 . 1 . . . . . 203 ASP H . 27654 1 139 . 1 1 29 29 ASP HA H 1 4.681 0.01 . 1 . . . . . 203 ASP HA . 27654 1 140 . 1 1 29 29 ASP C C 13 176.611 0.05 . 1 . . . . . 203 ASP C . 27654 1 141 . 1 1 29 29 ASP CA C 13 56.736 0.1 . 1 . . . . . 203 ASP CA . 27654 1 142 . 1 1 29 29 ASP CB C 13 40.921 0.1 . 1 . . . . . 203 ASP CB . 27654 1 143 . 1 1 29 29 ASP N N 15 127.028 0.05 . 1 . . . . . 203 ASP N . 27654 1 144 . 1 1 30 30 ASN H H 1 8.899 0.01 . 1 . . . . . 204 ASN H . 27654 1 145 . 1 1 30 30 ASN HA H 1 5.185 0.01 . 1 . . . . . 204 ASN HA . 27654 1 146 . 1 1 30 30 ASN C C 13 175.066 0.05 . 1 . . . . . 204 ASN C . 27654 1 147 . 1 1 30 30 ASN CA C 13 50.992 0.1 . 1 . . . . . 204 ASN CA . 27654 1 148 . 1 1 30 30 ASN CB C 13 38.702 0.1 . 1 . . . . . 204 ASN CB . 27654 1 149 . 1 1 30 30 ASN N N 15 123.368 0.05 . 1 . . . . . 204 ASN N . 27654 1 150 . 1 1 31 31 PRO HA H 1 4.416 0.01 . 1 . . . . . 205 PRO HA . 27654 1 151 . 1 1 31 31 PRO C C 13 176.774 0.05 . 1 . . . . . 205 PRO C . 27654 1 152 . 1 1 31 31 PRO CA C 13 64.433 0.1 . 1 . . . . . 205 PRO CA . 27654 1 153 . 1 1 31 31 PRO CB C 13 32.062 0.1 . 1 . . . . . 205 PRO CB . 27654 1 154 . 1 1 32 32 ASP H H 1 7.243 0.01 . 1 . . . . . 206 ASP H . 27654 1 155 . 1 1 32 32 ASP HA H 1 4.79 0.01 . 1 . . . . . 206 ASP HA . 27654 1 156 . 1 1 32 32 ASP C C 13 175.02 0.05 . 1 . . . . . 206 ASP C . 27654 1 157 . 1 1 32 32 ASP CA C 13 53.367 0.1 . 1 . . . . . 206 ASP CA . 27654 1 158 . 1 1 32 32 ASP CB C 13 41.176 0.1 . 1 . . . . . 206 ASP CB . 27654 1 159 . 1 1 32 32 ASP N N 15 115.259 0.05 . 1 . . . . . 206 ASP N . 27654 1 160 . 1 1 33 33 CYS H H 1 7.705 0.01 . 1 . . . . . 207 CYS H . 27654 1 161 . 1 1 33 33 CYS HA H 1 4.052 0.01 . 1 . . . . . 207 CYS HA . 27654 1 162 . 1 1 33 33 CYS C C 13 176.321 0.05 . 1 . . . . . 207 CYS C . 27654 1 163 . 1 1 33 33 CYS CA C 13 59.335 0.1 . 1 . . . . . 207 CYS CA . 27654 1 164 . 1 1 33 33 CYS CB C 13 31.289 0.1 . 1 . . . . . 207 CYS CB . 27654 1 165 . 1 1 33 33 CYS N N 15 126.633 0.05 . 1 . . . . . 207 CYS N . 27654 1 166 . 1 1 34 34 PRO HA H 1 4.593 0.01 . 1 . . . . . 208 PRO HA . 27654 1 167 . 1 1 34 34 PRO C C 13 176.737 0.05 . 1 . . . . . 208 PRO C . 27654 1 168 . 1 1 34 34 PRO CA C 13 63.908 0.1 . 1 . . . . . 208 PRO CA . 27654 1 169 . 1 1 35 35 ILE H H 1 8.575 0.01 . 1 . . . . . 209 ILE H . 27654 1 170 . 1 1 35 35 ILE HA H 1 4.145 0.01 . 1 . . . . . 209 ILE HA . 27654 1 171 . 1 1 35 35 ILE C C 13 177.636 0.05 . 1 . . . . . 209 ILE C . 27654 1 172 . 1 1 35 35 ILE CA C 13 63.162 0.1 . 1 . . . . . 209 ILE CA . 27654 1 173 . 1 1 35 35 ILE CB C 13 40.333 0.1 . 1 . . . . . 209 ILE CB . 27654 1 174 . 1 1 35 35 ILE N N 15 124.099 0.05 . 1 . . . . . 209 ILE N . 27654 1 175 . 1 1 36 36 GLU H H 1 9.56 0.01 . 1 . . . . . 210 GLU H . 27654 1 176 . 1 1 36 36 GLU HA H 1 3.743 0.01 . 1 . . . . . 210 GLU HA . 27654 1 177 . 1 1 36 36 GLU C C 13 176.022 0.05 . 1 . . . . . 210 GLU C . 27654 1 178 . 1 1 36 36 GLU CA C 13 63.147 0.1 . 1 . . . . . 210 GLU CA . 27654 1 179 . 1 1 36 36 GLU CB C 13 30.148 0.1 . 1 . . . . . 210 GLU CB . 27654 1 180 . 1 1 36 36 GLU N N 15 120.291 0.05 . 1 . . . . . 210 GLU N . 27654 1 181 . 1 1 37 37 TRP H H 1 7.943 0.01 . 1 . . . . . 211 TRP H . 27654 1 182 . 1 1 37 37 TRP HA H 1 5.362 0.01 . 1 . . . . . 211 TRP HA . 27654 1 183 . 1 1 37 37 TRP C C 13 174.836 0.05 . 1 . . . . . 211 TRP C . 27654 1 184 . 1 1 37 37 TRP CA C 13 56.122 0.1 . 1 . . . . . 211 TRP CA . 27654 1 185 . 1 1 37 37 TRP CB C 13 33.373 0.1 . 1 . . . . . 211 TRP CB . 27654 1 186 . 1 1 37 37 TRP N N 15 120.478 0.05 . 1 . . . . . 211 TRP N . 27654 1 187 . 1 1 38 38 PHE H H 1 9.201 0.01 . 1 . . . . . 212 PHE H . 27654 1 188 . 1 1 38 38 PHE C C 13 176.143 0.05 . 1 . . . . . 212 PHE C . 27654 1 189 . 1 1 38 38 PHE CA C 13 56.205 0.1 . 1 . . . . . 212 PHE CA . 27654 1 190 . 1 1 38 38 PHE CB C 13 42.825 0.1 . 1 . . . . . 212 PHE CB . 27654 1 191 . 1 1 38 38 PHE N N 15 117.238 0.05 . 1 . . . . . 212 PHE N . 27654 1 192 . 1 1 39 39 HIS H H 1 9.41 0.01 . 1 . . . . . 213 HIS H . 27654 1 193 . 1 1 39 39 HIS HA H 1 5 0.01 . 1 . . . . . 213 HIS HA . 27654 1 194 . 1 1 39 39 HIS C C 13 178.16 0.05 . 1 . . . . . 213 HIS C . 27654 1 195 . 1 1 39 39 HIS CA C 13 57.928 0.1 . 1 . . . . . 213 HIS CA . 27654 1 196 . 1 1 39 39 HIS CB C 13 30.829 0.1 . 1 . . . . . 213 HIS CB . 27654 1 197 . 1 1 39 39 HIS N N 15 122.788 0.05 . 1 . . . . . 213 HIS N . 27654 1 198 . 1 1 40 40 PHE H H 1 8.44 0.01 . 1 . . . . . 214 PHE H . 27654 1 199 . 1 1 40 40 PHE HA H 1 3.951 0.01 . 1 . . . . . 214 PHE HA . 27654 1 200 . 1 1 40 40 PHE C C 13 178.544 0.05 . 1 . . . . . 214 PHE C . 27654 1 201 . 1 1 40 40 PHE CA C 13 60.869 0.1 . 1 . . . . . 214 PHE CA . 27654 1 202 . 1 1 40 40 PHE CB C 13 37.854 0.1 . 1 . . . . . 214 PHE CB . 27654 1 203 . 1 1 40 40 PHE N N 15 124.375 0.05 . 1 . . . . . 214 PHE N . 27654 1 204 . 1 1 41 41 ALA H H 1 9.006 0.01 . 1 . . . . . 215 ALA H . 27654 1 205 . 1 1 41 41 ALA HA H 1 4.358 0.01 . 1 . . . . . 215 ALA HA . 27654 1 206 . 1 1 41 41 ALA C C 13 181.063 0.05 . 1 . . . . . 215 ALA C . 27654 1 207 . 1 1 41 41 ALA CA C 13 55.186 0.1 . 1 . . . . . 215 ALA CA . 27654 1 208 . 1 1 41 41 ALA CB C 13 18.445 0.1 . 1 . . . . . 215 ALA CB . 27654 1 209 . 1 1 41 41 ALA N N 15 116.148 0.05 . 1 . . . . . 215 ALA N . 27654 1 210 . 1 1 42 42 CYS H H 1 7.437 0.01 . 1 . . . . . 216 CYS H . 27654 1 211 . 1 1 42 42 CYS HA H 1 4.282 0.01 . 1 . . . . . 216 CYS HA . 27654 1 212 . 1 1 42 42 CYS C C 13 176.654 0.05 . 1 . . . . . 216 CYS C . 27654 1 213 . 1 1 42 42 CYS CA C 13 62.323 0.1 . 1 . . . . . 216 CYS CA . 27654 1 214 . 1 1 42 42 CYS CB C 13 30.645 0.1 . 1 . . . . . 216 CYS CB . 27654 1 215 . 1 1 42 42 CYS N N 15 116.982 0.05 . 1 . . . . . 216 CYS N . 27654 1 216 . 1 1 43 43 VAL H H 1 7.38 0.01 . 1 . . . . . 217 VAL H . 27654 1 217 . 1 1 43 43 VAL HA H 1 4.664 0.01 . 1 . . . . . 217 VAL HA . 27654 1 218 . 1 1 43 43 VAL C C 13 173.818 0.05 . 1 . . . . . 217 VAL C . 27654 1 219 . 1 1 43 43 VAL CA C 13 60.01 0.1 . 1 . . . . . 217 VAL CA . 27654 1 220 . 1 1 43 43 VAL CB C 13 31.235 0.1 . 1 . . . . . 217 VAL CB . 27654 1 221 . 1 1 43 43 VAL N N 15 108.156 0.05 . 1 . . . . . 217 VAL N . 27654 1 222 . 1 1 44 44 ASP H H 1 7.656 0.01 . 1 . . . . . 218 ASP H . 27654 1 223 . 1 1 44 44 ASP HA H 1 4.308 0.01 . 1 . . . . . 218 ASP HA . 27654 1 224 . 1 1 44 44 ASP C C 13 174.773 0.05 . 1 . . . . . 218 ASP C . 27654 1 225 . 1 1 44 44 ASP CA C 13 55.739 0.1 . 1 . . . . . 218 ASP CA . 27654 1 226 . 1 1 44 44 ASP CB C 13 39.427 0.1 . 1 . . . . . 218 ASP CB . 27654 1 227 . 1 1 44 44 ASP N N 15 115.955 0.05 . 1 . . . . . 218 ASP N . 27654 1 228 . 1 1 45 45 LEU H H 1 7.886 0.01 . 1 . . . . . 219 LEU H . 27654 1 229 . 1 1 45 45 LEU HA H 1 4.671 0.01 . 1 . . . . . 219 LEU HA . 27654 1 230 . 1 1 45 45 LEU C C 13 177.299 0.05 . 1 . . . . . 219 LEU C . 27654 1 231 . 1 1 45 45 LEU CA C 13 53.782 0.1 . 1 . . . . . 219 LEU CA . 27654 1 232 . 1 1 45 45 LEU CB C 13 44.581 0.1 . 1 . . . . . 219 LEU CB . 27654 1 233 . 1 1 45 45 LEU N N 15 117.711 0.05 . 1 . . . . . 219 LEU N . 27654 1 234 . 1 1 46 46 THR C C 13 174.446 0.05 . 1 . . . . . 220 THR C . 27654 1 235 . 1 1 46 46 THR CA C 13 62.259 0.1 . 1 . . . . . 220 THR CA . 27654 1 236 . 1 1 46 46 THR CB C 13 70.09 0.1 . 1 . . . . . 220 THR CB . 27654 1 237 . 1 1 47 47 THR H H 1 7.465 0.01 . 1 . . . . . 221 THR H . 27654 1 238 . 1 1 47 47 THR HA H 1 4.55 0.01 . 1 . . . . . 221 THR HA . 27654 1 239 . 1 1 47 47 THR C C 13 172.573 0.05 . 1 . . . . . 221 THR C . 27654 1 240 . 1 1 47 47 THR CA C 13 60.158 0.1 . 1 . . . . . 221 THR CA . 27654 1 241 . 1 1 47 47 THR CB C 13 71.043 0.1 . 1 . . . . . 221 THR CB . 27654 1 242 . 1 1 47 47 THR N N 15 114.943 0.05 . 1 . . . . . 221 THR N . 27654 1 243 . 1 1 48 48 LYS H H 1 8.662 0.01 . 1 . . . . . 222 LYS H . 27654 1 244 . 1 1 48 48 LYS HA H 1 4.016 0.01 . 1 . . . . . 222 LYS HA . 27654 1 245 . 1 1 48 48 LYS C C 13 174.628 0.05 . 1 . . . . . 222 LYS C . 27654 1 246 . 1 1 48 48 LYS CA C 13 55.275 0.1 . 1 . . . . . 222 LYS CA . 27654 1 247 . 1 1 48 48 LYS CB C 13 33.055 0.1 . 1 . . . . . 222 LYS CB . 27654 1 248 . 1 1 48 48 LYS N N 15 126.102 0.05 . 1 . . . . . 222 LYS N . 27654 1 249 . 1 1 49 49 PRO C C 13 176.289 0.05 . 1 . . . . . 223 PRO C . 27654 1 250 . 1 1 49 49 PRO CA C 13 62.9 0.1 . 1 . . . . . 223 PRO CA . 27654 1 251 . 1 1 50 50 LYS H H 1 8.538 0.01 . 1 . . . . . 224 LYS H . 27654 1 252 . 1 1 50 50 LYS HA H 1 4.314 0.01 . 1 . . . . . 224 LYS HA . 27654 1 253 . 1 1 50 50 LYS C C 13 177.345 0.05 . 1 . . . . . 224 LYS C . 27654 1 254 . 1 1 50 50 LYS CA C 13 56.606 0.1 . 1 . . . . . 224 LYS CA . 27654 1 255 . 1 1 50 50 LYS CB C 13 32.775 0.1 . 1 . . . . . 224 LYS CB . 27654 1 256 . 1 1 50 50 LYS N N 15 121.442 0.05 . 1 . . . . . 224 LYS N . 27654 1 257 . 1 1 51 51 GLY H H 1 8.092 0.01 . 1 . . . . . 225 GLY H . 27654 1 258 . 1 1 51 51 GLY C C 13 173.245 0.05 . 1 . . . . . 225 GLY C . 27654 1 259 . 1 1 51 51 GLY CA C 13 44.377 0.1 . 1 . . . . . 225 GLY CA . 27654 1 260 . 1 1 51 51 GLY N N 15 110.382 0.05 . 1 . . . . . 225 GLY N . 27654 1 261 . 1 1 52 52 LYS H H 1 8.197 0.01 . 1 . . . . . 226 LYS H . 27654 1 262 . 1 1 52 52 LYS HA H 1 4.294 0.01 . 1 . . . . . 226 LYS HA . 27654 1 263 . 1 1 52 52 LYS C C 13 176.443 0.05 . 1 . . . . . 226 LYS C . 27654 1 264 . 1 1 52 52 LYS CA C 13 56.277 0.1 . 1 . . . . . 226 LYS CA . 27654 1 265 . 1 1 52 52 LYS CB C 13 33.809 0.1 . 1 . . . . . 226 LYS CB . 27654 1 266 . 1 1 52 52 LYS N N 15 120.499 0.05 . 1 . . . . . 226 LYS N . 27654 1 267 . 1 1 53 53 TRP H H 1 9.677 0.01 . 1 . . . . . 227 TRP H . 27654 1 268 . 1 1 53 53 TRP HA H 1 4.344 0.01 . 1 . . . . . 227 TRP HA . 27654 1 269 . 1 1 53 53 TRP C C 13 172.123 0.05 . 1 . . . . . 227 TRP C . 27654 1 270 . 1 1 53 53 TRP CA C 13 59.038 0.1 . 1 . . . . . 227 TRP CA . 27654 1 271 . 1 1 53 53 TRP CB C 13 31.284 0.1 . 1 . . . . . 227 TRP CB . 27654 1 272 . 1 1 53 53 TRP N N 15 126.516 0.05 . 1 . . . . . 227 TRP N . 27654 1 273 . 1 1 54 54 PHE H H 1 6.91 0.01 . 1 . . . . . 228 PHE H . 27654 1 274 . 1 1 54 54 PHE HA H 1 5.071 0.01 . 1 . . . . . 228 PHE HA . 27654 1 275 . 1 1 54 54 PHE C C 13 173.333 0.05 . 1 . . . . . 228 PHE C . 27654 1 276 . 1 1 54 54 PHE CA C 13 54.096 0.1 . 1 . . . . . 228 PHE CA . 27654 1 277 . 1 1 54 54 PHE CB C 13 41.904 0.1 . 1 . . . . . 228 PHE CB . 27654 1 278 . 1 1 54 54 PHE N N 15 123.785 0.05 . 1 . . . . . 228 PHE N . 27654 1 279 . 1 1 55 55 CYS H H 1 8.769 0.01 . 1 . . . . . 229 CYS H . 27654 1 280 . 1 1 55 55 CYS HA H 1 3.536 0.01 . 1 . . . . . 229 CYS HA . 27654 1 281 . 1 1 55 55 CYS C C 13 172.974 0.05 . 1 . . . . . 229 CYS C . 27654 1 282 . 1 1 55 55 CYS CA C 13 57.139 0.1 . 1 . . . . . 229 CYS CA . 27654 1 283 . 1 1 55 55 CYS CB C 13 30.894 0.1 . 1 . . . . . 229 CYS CB . 27654 1 284 . 1 1 55 55 CYS N N 15 125.978 0.05 . 1 . . . . . 229 CYS N . 27654 1 285 . 1 1 56 56 PRO HA H 1 4.108 0.01 . 1 . . . . . 230 PRO HA . 27654 1 286 . 1 1 56 56 PRO C C 13 179.319 0.05 . 1 . . . . . 230 PRO C . 27654 1 287 . 1 1 56 56 PRO CA C 13 65.514 0.1 . 1 . . . . . 230 PRO CA . 27654 1 288 . 1 1 56 56 PRO CB C 13 32.238 0.1 . 1 . . . . . 230 PRO CB . 27654 1 289 . 1 1 57 57 ARG H H 1 8.105 0.01 . 1 . . . . . 231 ARG H . 27654 1 290 . 1 1 57 57 ARG HA H 1 4.22 0.01 . 1 . . . . . 231 ARG HA . 27654 1 291 . 1 1 57 57 ARG C C 13 178.687 0.05 . 1 . . . . . 231 ARG C . 27654 1 292 . 1 1 57 57 ARG CA C 13 58.23 0.1 . 1 . . . . . 231 ARG CA . 27654 1 293 . 1 1 57 57 ARG CB C 13 29.805 0.1 . 1 . . . . . 231 ARG CB . 27654 1 294 . 1 1 57 57 ARG N N 15 117.618 0.05 . 1 . . . . . 231 ARG N . 27654 1 295 . 1 1 58 58 CYS H H 1 8.868 0.01 . 1 . . . . . 232 CYS H . 27654 1 296 . 1 1 58 58 CYS HA H 1 3.957 0.01 . 1 . . . . . 232 CYS HA . 27654 1 297 . 1 1 58 58 CYS C C 13 178.449 0.05 . 1 . . . . . 232 CYS C . 27654 1 298 . 1 1 58 58 CYS CA C 13 64.538 0.1 . 1 . . . . . 232 CYS CA . 27654 1 299 . 1 1 58 58 CYS CB C 13 29.361 0.1 . 1 . . . . . 232 CYS CB . 27654 1 300 . 1 1 58 58 CYS N N 15 126.114 0.05 . 1 . . . . . 232 CYS N . 27654 1 301 . 1 1 59 59 VAL H H 1 8.554 0.01 . 1 . . . . . 233 VAL H . 27654 1 302 . 1 1 59 59 VAL HA H 1 3.425 0.01 . 1 . . . . . 233 VAL HA . 27654 1 303 . 1 1 59 59 VAL C C 13 177.547 0.05 . 1 . . . . . 233 VAL C . 27654 1 304 . 1 1 59 59 VAL CA C 13 65.814 0.1 . 1 . . . . . 233 VAL CA . 27654 1 305 . 1 1 59 59 VAL CB C 13 31.683 0.1 . 1 . . . . . 233 VAL CB . 27654 1 306 . 1 1 59 59 VAL N N 15 120.146 0.05 . 1 . . . . . 233 VAL N . 27654 1 307 . 1 1 60 60 GLN H H 1 7.486 0.01 . 1 . . . . . 234 GLN H . 27654 1 308 . 1 1 60 60 GLN HA H 1 4.008 0.01 . 1 . . . . . 234 GLN HA . 27654 1 309 . 1 1 60 60 GLN C C 13 177.845 0.05 . 1 . . . . . 234 GLN C . 27654 1 310 . 1 1 60 60 GLN CA C 13 57.872 0.1 . 1 . . . . . 234 GLN CA . 27654 1 311 . 1 1 60 60 GLN CB C 13 28.609 0.1 . 1 . . . . . 234 GLN CB . 27654 1 312 . 1 1 60 60 GLN N N 15 118.661 0.05 . 1 . . . . . 234 GLN N . 27654 1 313 . 1 1 61 61 GLU H H 1 7.905 0.01 . 1 . . . . . 235 GLU H . 27654 1 314 . 1 1 61 61 GLU HA H 1 4.044 0.01 . 1 . . . . . 235 GLU HA . 27654 1 315 . 1 1 61 61 GLU C C 13 177.801 0.05 . 1 . . . . . 235 GLU C . 27654 1 316 . 1 1 61 61 GLU CA C 13 57.999 0.1 . 1 . . . . . 235 GLU CA . 27654 1 317 . 1 1 61 61 GLU CB C 13 29.938 0.1 . 1 . . . . . 235 GLU CB . 27654 1 318 . 1 1 61 61 GLU N N 15 119.339 0.05 . 1 . . . . . 235 GLU N . 27654 1 319 . 1 1 62 62 LYS H H 1 7.814 0.01 . 1 . . . . . 236 LYS H . 27654 1 320 . 1 1 62 62 LYS HA H 1 4.086 0.01 . 1 . . . . . 236 LYS HA . 27654 1 321 . 1 1 62 62 LYS C C 13 177.418 0.05 . 1 . . . . . 236 LYS C . 27654 1 322 . 1 1 62 62 LYS CA C 13 57.231 0.1 . 1 . . . . . 236 LYS CA . 27654 1 323 . 1 1 62 62 LYS CB C 13 32.185 0.1 . 1 . . . . . 236 LYS CB . 27654 1 324 . 1 1 62 62 LYS N N 15 119.051 0.05 . 1 . . . . . 236 LYS N . 27654 1 325 . 1 1 63 63 ARG H H 1 7.742 0.01 . 1 . . . . . 237 ARG H . 27654 1 326 . 1 1 63 63 ARG C C 13 176.523 0.05 . 1 . . . . . 237 ARG C . 27654 1 327 . 1 1 63 63 ARG CA C 13 56.786 0.1 . 1 . . . . . 237 ARG CA . 27654 1 328 . 1 1 63 63 ARG CB C 13 30.67 0.1 . 1 . . . . . 237 ARG CB . 27654 1 329 . 1 1 63 63 ARG N N 15 119.339 0.05 . 1 . . . . . 237 ARG N . 27654 1 330 . 1 1 64 64 LYS H H 1 7.847 0.01 . 1 . . . . . 238 LYS H . 27654 1 331 . 1 1 64 64 LYS C C 13 176.449 0.05 . 1 . . . . . 238 LYS C . 27654 1 332 . 1 1 64 64 LYS CA C 13 56.734 0.1 . 1 . . . . . 238 LYS CA . 27654 1 333 . 1 1 64 64 LYS N N 15 120.995 0.05 . 1 . . . . . 238 LYS N . 27654 1 334 . 1 1 65 65 LYS H H 1 8.115 0.01 . 1 . . . . . 239 LYS H . 27654 1 335 . 1 1 65 65 LYS HA H 1 4.295 0.01 . 1 . . . . . 239 LYS HA . 27654 1 336 . 1 1 65 65 LYS C C 13 175.588 0.05 . 1 . . . . . 239 LYS C . 27654 1 337 . 1 1 65 65 LYS CA C 13 56.438 0.1 . 1 . . . . . 239 LYS CA . 27654 1 338 . 1 1 65 65 LYS CB C 13 33.052 0.1 . 1 . . . . . 239 LYS CB . 27654 1 339 . 1 1 65 65 LYS N N 15 122.89 0.05 . 1 . . . . . 239 LYS N . 27654 1 340 . 1 1 66 66 LYS H H 1 7.939 0.01 . 1 . . . . . 240 LYS H . 27654 1 341 . 1 1 66 66 LYS HA H 1 4.128 0.01 . 1 . . . . . 240 LYS HA . 27654 1 342 . 1 1 66 66 LYS C C 13 181.364 0.05 . 1 . . . . . 240 LYS C . 27654 1 343 . 1 1 66 66 LYS CA C 13 57.882 0.1 . 1 . . . . . 240 LYS CA . 27654 1 344 . 1 1 66 66 LYS CB C 13 33.679 0.1 . 1 . . . . . 240 LYS CB . 27654 1 345 . 1 1 66 66 LYS N N 15 128.219 0.05 . 1 . . . . . 240 LYS N . 27654 1 stop_ save_