################################### # 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 52918 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NMR assignments of the Fc fragment of human immunoglobulin G1 glycoprotein fucosylated, galactosylated (FG2) glycoform' _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 HSQC' . . . 52918 1 2 '3D HNCO' . . . 52918 1 3 '3D HCACO' . . . 52918 1 4 '3D HCCH-COSY' . . . 52918 1 5 '1H-13C HMBC' . . . 52918 1 7 '2D COSY' . . . 52918 1 8 '2D TOCSY' . . . 52918 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 . . 52918 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 2 2 CYS H H 1 8.2427 0.05 . 1 . . . . . 226 CYS H . 52918 1 2 . 1 . 1 2 2 CYS N N 15 119.03 0.05 . 1 . . . . . 226 CYS N . 52918 1 3 . 1 . 1 7 7 ALA H H 1 8.3409 0.05 . 1 . . . . . 231 ALA H . 52918 1 4 . 1 . 1 7 7 ALA N N 15 125.83 0.05 . 1 . . . . . 231 ALA N . 52918 1 5 . 1 . 1 9 9 GLU H H 1 8.6417 0.05 . 1 . . . . . 233 GLU H . 52918 1 6 . 1 . 1 9 9 GLU N N 15 120.64 0.05 . 1 . . . . . 233 GLU N . 52918 1 7 . 1 . 1 11 11 LEU H H 1 8.1728 0.05 . 1 . . . . . 235 LEU H . 52918 1 8 . 1 . 1 11 11 LEU N N 15 123.37 0.05 . 1 . . . . . 235 LEU N . 52918 1 9 . 1 . 1 12 12 GLY H H 1 8.4439 0.05 . 1 . . . . . 236 GLY H . 52918 1 10 . 1 . 1 12 12 GLY N N 15 109.58 0.05 . 1 . . . . . 236 GLY N . 52918 1 11 . 1 . 1 13 13 GLY H H 1 8.0435 0.05 . 1 . . . . . 237 GLY H . 52918 1 12 . 1 . 1 13 13 GLY N N 15 108.48 0.05 . 1 . . . . . 237 GLY N . 52918 1 13 . 1 . 1 15 15 SER H H 1 8.1635 0.05 . 1 . . . . . 239 SER H . 52918 1 14 . 1 . 1 15 15 SER N N 15 113.72 0.05 . 1 . . . . . 239 SER N . 52918 1 15 . 1 . 1 16 16 VAL H H 1 8.0145 0.05 . 1 . . . . . 240 VAL H . 52918 1 16 . 1 . 1 16 16 VAL N N 15 121.58 0.05 . 1 . . . . . 240 VAL N . 52918 1 17 . 1 . 1 17 17 PHE H H 1 9.5683 0.05 . 1 . . . . . 241 PHE H . 52918 1 18 . 1 . 1 17 17 PHE N N 15 124.42 0.05 . 1 . . . . . 241 PHE N . 52918 1 19 . 1 . 1 18 18 LEU H H 1 8.3628 0.05 . 1 . . . . . 242 LEU H . 52918 1 20 . 1 . 1 18 18 LEU N N 15 125.10 0.05 . 1 . . . . . 242 LEU N . 52918 1 21 . 1 . 1 19 19 PHE H H 1 9.5090 0.05 . 1 . . . . . 243 PHE H . 52918 1 22 . 1 . 1 19 19 PHE N N 15 123.89 0.05 . 1 . . . . . 243 PHE N . 52918 1 23 . 1 . 1 20 20 LYS H H 1 8.6891 0.05 . 1 . . . . . 244 LYS H . 52918 1 24 . 1 . 1 20 20 LYS N N 15 121.40 0.05 . 1 . . . . . 244 LYS N . 52918 1 25 . 1 . 1 22 22 LYS H H 1 8.6145 0.05 . 1 . . . . . 246 LYS H . 52918 1 26 . 1 . 1 22 22 LYS N N 15 121.58 0.05 . 1 . . . . . 246 LYS N . 52918 1 27 . 1 . 1 24 24 LYS H H 1 8.9299 0.05 . 1 . . . . . 248 LYS H . 52918 1 28 . 1 . 1 24 24 LYS N N 15 116.04 0.05 . 1 . . . . . 248 LYS N . 52918 1 29 . 1 . 1 26 26 THR H H 1 7.2033 0.05 . 1 . . . . . 250 THR H . 52918 1 30 . 1 . 1 26 26 THR N N 15 104.50 0.05 . 1 . . . . . 250 THR N . 52918 1 31 . 1 . 1 27 27 LEU H H 1 7.2164 0.05 . 1 . . . . . 251 LEU H . 52918 1 32 . 1 . 1 27 27 LEU N N 15 117.68 0.05 . 1 . . . . . 251 LEU N . 52918 1 33 . 1 . 1 28 28 MET H H 1 7.3515 0.05 . 1 . . . . . 252 MET H . 52918 1 34 . 1 . 1 28 28 MET N N 15 119.19 0.05 . 1 . . . . . 252 MET N . 52918 1 35 . 1 . 1 29 29 ILE H H 1 8.2888 0.05 . 1 . . . . . 253 ILE H . 52918 1 36 . 1 . 1 29 29 ILE N N 15 122.74 0.05 . 1 . . . . . 253 ILE N . 52918 1 37 . 1 . 1 31 31 ARG H H 1 7.8940 0.05 . 1 . . . . . 255 ARG H . 52918 1 38 . 1 . 1 31 31 ARG N N 15 122.98 0.05 . 1 . . . . . 255 ARG N . 52918 1 39 . 1 . 1 32 32 THR H H 1 8.4972 0.05 . 1 . . . . . 256 THR H . 52918 1 40 . 1 . 1 32 32 THR N N 15 115.61 0.05 . 1 . . . . . 256 THR N . 52918 1 41 . 1 . 1 35 35 VAL H H 1 8.2034 0.05 . 1 . . . . . 259 VAL H . 52918 1 42 . 1 . 1 35 35 VAL N N 15 119.23 0.05 . 1 . . . . . 259 VAL N . 52918 1 43 . 1 . 1 36 36 THR H H 1 8.021 0.05 . 1 . . . . . 260 THR H . 52918 1 44 . 1 . 1 36 36 THR N N 15 120.01 0.05 . 1 . . . . . 260 THR N . 52918 1 45 . 1 . 1 37 37 CYS H H 1 10.196 0.05 . 1 . . . . . 261 CYS H . 52918 1 46 . 1 . 1 37 37 CYS N N 15 131.30 0.05 . 1 . . . . . 261 CYS N . 52918 1 47 . 1 . 1 38 38 VAL H H 1 9.7140 0.05 . 1 . . . . . 262 VAL H . 52918 1 48 . 1 . 1 38 38 VAL N N 15 127.37 0.05 . 1 . . . . . 262 VAL N . 52918 1 49 . 1 . 1 39 39 VAL H H 1 9.5161 0.05 . 1 . . . . . 263 VAL H . 52918 1 50 . 1 . 1 39 39 VAL N N 15 127.63 0.05 . 1 . . . . . 263 VAL N . 52918 1 51 . 1 . 1 40 40 VAL H H 1 9.0543 0.05 . 1 . . . . . 264 VAL H . 52918 1 52 . 1 . 1 40 40 VAL N N 15 119.47 0.05 . 1 . . . . . 264 VAL N . 52918 1 53 . 1 . 1 43 43 SER H H 1 8.8026 0.05 . 1 . . . . . 267 SER H . 52918 1 54 . 1 . 1 43 43 SER N N 15 123.44 0.05 . 1 . . . . . 267 SER N . 52918 1 55 . 1 . 1 44 44 HIS H H 1 8.9004 0.05 . 1 . . . . . 268 HIS H . 52918 1 56 . 1 . 1 44 44 HIS N N 15 118.28 0.05 . 1 . . . . . 268 HIS N . 52918 1 57 . 1 . 1 45 45 GLU H H 1 8.3299 0.05 . 1 . . . . . 269 GLU H . 52918 1 58 . 1 . 1 45 45 GLU N N 15 117.00 0.05 . 1 . . . . . 269 GLU N . 52918 1 59 . 1 . 1 46 46 ASP H H 1 7.3460 0.05 . 1 . . . . . 270 ASP H . 52918 1 60 . 1 . 1 46 46 ASP N N 15 116.51 0.05 . 1 . . . . . 270 ASP N . 52918 1 61 . 1 . 1 48 48 GLU H H 1 7.7903 0.05 . 1 . . . . . 272 GLU H . 52918 1 62 . 1 . 1 48 48 GLU N N 15 119.28 0.05 . 1 . . . . . 272 GLU N . 52918 1 63 . 1 . 1 50 50 LYS H H 1 8.7129 0.05 . 1 . . . . . 274 LYS H . 52918 1 64 . 1 . 1 50 50 LYS N N 15 126.44 0.05 . 1 . . . . . 274 LYS N . 52918 1 65 . 1 . 1 52 52 ASN H H 1 9.3469 0.05 . 1 . . . . . 276 ASN H . 52918 1 66 . 1 . 1 52 52 ASN N N 15 120.63 0.05 . 1 . . . . . 276 ASN N . 52918 1 67 . 1 . 1 53 53 TRP H H 1 8.9270 0.05 . 1 . . . . . 277 TRP H . 52918 1 68 . 1 . 1 53 53 TRP N N 15 122.96 0.05 . 1 . . . . . 277 TRP N . 52918 1 69 . 1 . 1 54 54 TYR H H 1 9.2550 0.05 . 1 . . . . . 278 TYR H . 52918 1 70 . 1 . 1 54 54 TYR N N 15 116.60 0.05 . 1 . . . . . 278 TYR N . 52918 1 71 . 1 . 1 55 55 VAL H H 1 8.3832 0.05 . 1 . . . . . 279 VAL H . 52918 1 72 . 1 . 1 55 55 VAL N N 15 121.74 0.05 . 1 . . . . . 279 VAL N . 52918 1 73 . 1 . 1 56 56 ASP H H 1 9.9986 0.05 . 1 . . . . . 280 ASP H . 52918 1 74 . 1 . 1 56 56 ASP N N 15 131.69 0.05 . 1 . . . . . 280 ASP N . 52918 1 75 . 1 . 1 57 57 GLY H H 1 9.1291 0.05 . 1 . . . . . 281 GLY H . 52918 1 76 . 1 . 1 57 57 GLY N N 15 102.26 0.05 . 1 . . . . . 281 GLY N . 52918 1 77 . 1 . 1 58 58 VAL H H 1 8.0373 0.05 . 1 . . . . . 282 VAL H . 52918 1 78 . 1 . 1 58 58 VAL N N 15 124.06 0.05 . 1 . . . . . 282 VAL N . 52918 1 79 . 1 . 1 59 59 GLU H H 1 8.9429 0.05 . 1 . . . . . 283 GLU H . 52918 1 80 . 1 . 1 59 59 GLU N N 15 129.39 0.05 . 1 . . . . . 283 GLU N . 52918 1 81 . 1 . 1 60 60 VAL H H 1 8.2394 0.05 . 1 . . . . . 284 VAL H . 52918 1 82 . 1 . 1 60 60 VAL N N 15 119.04 0.05 . 1 . . . . . 284 VAL N . 52918 1 83 . 1 . 1 63 63 ALA H H 1 8.2099 0.05 . 1 . . . . . 287 ALA H . 52918 1 84 . 1 . 1 63 63 ALA N N 15 124.00 0.05 . 1 . . . . . 287 ALA N . 52918 1 85 . 1 . 1 64 64 LYS H H 1 8.6883 0.05 . 1 . . . . . 288 LYS H . 52918 1 86 . 1 . 1 64 64 LYS N N 15 121.36 0.05 . 1 . . . . . 288 LYS N . 52918 1 87 . 1 . 1 65 65 THR H H 1 8.7214 0.05 . 1 . . . . . 289 THR H . 52918 1 88 . 1 . 1 65 65 THR N N 15 122.3 0.05 . 1 . . . . . 289 THR N . 52918 1 89 . 1 . 1 66 66 LYS H H 1 8.9512 0.05 . 1 . . . . . 290 LYS H . 52918 1 90 . 1 . 1 66 66 LYS N N 15 129.48 0.05 . 1 . . . . . 290 LYS N . 52918 1 91 . 1 . 1 68 68 ARG H H 1 8.5525 0.05 . 1 . . . . . 292 ARG H . 52918 1 92 . 1 . 1 68 68 ARG N N 15 122.84 0.05 . 1 . . . . . 292 ARG N . 52918 1 93 . 1 . 1 69 69 GLU H H 1 8.9397 0.05 . 1 . . . . . 293 GLU H . 52918 1 94 . 1 . 1 69 69 GLU N N 15 121.84 0.05 . 1 . . . . . 293 GLU N . 52918 1 95 . 1 . 1 71 71 GLN H H 1 8.4848 0.05 . 1 . . . . . 295 GLN H . 52918 1 96 . 1 . 1 71 71 GLN N N 15 123.65 0.05 . 1 . . . . . 295 GLN N . 52918 1 97 . 1 . 1 72 72 TYR H H 1 9.0018 0.05 . 1 . . . . . 296 TYR H . 52918 1 98 . 1 . 1 72 72 TYR N N 15 120.40 0.05 . 1 . . . . . 296 TYR N . 52918 1 99 . 1 . 1 73 73 ASN H H 1 7.1824 0.05 . 1 . . . . . 297 ASN H . 52918 1 100 . 1 . 1 73 73 ASN N N 15 115.00 0.05 . 1 . . . . . 297 ASN N . 52918 1 101 . 1 . 1 74 74 SER H H 1 7.9869 0.05 . 1 . . . . . 298 SER H . 52918 1 102 . 1 . 1 74 74 SER N N 15 108.78 0.05 . 1 . . . . . 298 SER N . 52918 1 103 . 1 . 1 75 75 THR H H 1 6.9329 0.05 . 1 . . . . . 299 THR H . 52918 1 104 . 1 . 1 75 75 THR N N 15 104.96 0.05 . 1 . . . . . 299 THR N . 52918 1 105 . 1 . 1 76 76 TYR H H 1 9.4444 0.05 . 1 . . . . . 300 TYR H . 52918 1 106 . 1 . 1 76 76 TYR N N 15 116.36 0.05 . 1 . . . . . 300 TYR N . 52918 1 107 . 1 . 1 77 77 ARG H H 1 8.7818 0.05 . 1 . . . . . 301 ARG H . 52918 1 108 . 1 . 1 77 77 ARG N N 15 122.52 0.05 . 1 . . . . . 301 ARG N . 52918 1 109 . 1 . 1 78 78 VAL H H 1 9.4624 0.05 . 1 . . . . . 302 VAL H . 52918 1 110 . 1 . 1 78 78 VAL N N 15 126.99 0.05 . 1 . . . . . 302 VAL N . 52918 1 111 . 1 . 1 79 79 VAL H H 1 8.4188 0.05 . 1 . . . . . 303 VAL H . 52918 1 112 . 1 . 1 79 79 VAL N N 15 127.21 0.05 . 1 . . . . . 303 VAL N . 52918 1 113 . 1 . 1 80 80 SER H H 1 9.0867 0.05 . 1 . . . . . 304 SER H . 52918 1 114 . 1 . 1 80 80 SER N N 15 120.79 0.05 . 1 . . . . . 304 SER N . 52918 1 115 . 1 . 1 81 81 VAL H H 1 8.7960 0.05 . 1 . . . . . 305 VAL H . 52918 1 116 . 1 . 1 81 81 VAL N N 15 126.58 0.05 . 1 . . . . . 305 VAL N . 52918 1 117 . 1 . 1 82 82 LEU H H 1 8.5645 0.05 . 1 . . . . . 306 LEU H . 52918 1 118 . 1 . 1 82 82 LEU N N 15 130.03 0.05 . 1 . . . . . 306 LEU N . 52918 1 119 . 1 . 1 83 83 THR H H 1 8.0599 0.05 . 1 . . . . . 307 THR H . 52918 1 120 . 1 . 1 83 83 THR N N 15 123.01 0.05 . 1 . . . . . 307 THR N . 52918 1 121 . 1 . 1 84 84 VAL H H 1 7.9353 0.05 . 1 . . . . . 308 VAL H . 52918 1 122 . 1 . 1 84 84 VAL N N 15 121.37 0.05 . 1 . . . . . 308 VAL N . 52918 1 123 . 1 . 1 85 85 LEU H H 1 8.4735 0.05 . 1 . . . . . 309 LEU H . 52918 1 124 . 1 . 1 85 85 LEU N N 15 122.36 0.05 . 1 . . . . . 309 LEU N . 52918 1 125 . 1 . 1 87 87 GLN H H 1 9.2169 0.05 . 1 . . . . . 311 GLN H . 52918 1 126 . 1 . 1 87 87 GLN N N 15 113.36 0.05 . 1 . . . . . 311 GLN N . 52918 1 127 . 1 . 1 88 88 ASP H H 1 7.0862 0.05 . 1 . . . . . 312 ASP H . 52918 1 128 . 1 . 1 88 88 ASP N N 15 119.78 0.05 . 1 . . . . . 312 ASP N . 52918 1 129 . 1 . 1 90 90 LEU H H 1 8.3629 0.05 . 1 . . . . . 314 LEU H . 52918 1 130 . 1 . 1 90 90 LEU N N 15 115.94 0.05 . 1 . . . . . 314 LEU N . 52918 1 131 . 1 . 1 91 91 ASN H H 1 8.0284 0.05 . 1 . . . . . 315 ASN H . 52918 1 132 . 1 . 1 91 91 ASN N N 15 116.05 0.05 . 1 . . . . . 315 ASN N . 52918 1 133 . 1 . 1 92 92 GLY H H 1 7.8515 0.05 . 1 . . . . . 316 GLY H . 52918 1 134 . 1 . 1 92 92 GLY N N 15 107.31 0.05 . 1 . . . . . 316 GLY N . 52918 1 135 . 1 . 1 93 93 LYS H H 1 7.5234 0.05 . 1 . . . . . 317 LYS H . 52918 1 136 . 1 . 1 93 93 LYS N N 15 118.25 0.05 . 1 . . . . . 317 LYS N . 52918 1 137 . 1 . 1 95 95 TYR H H 1 9.2021 0.05 . 1 . . . . . 319 TYR H . 52918 1 138 . 1 . 1 95 95 TYR N N 15 127.30 0.05 . 1 . . . . . 319 TYR N . 52918 1 139 . 1 . 1 96 96 LYS H H 1 9.4250 0.05 . 1 . . . . . 320 LYS H . 52918 1 140 . 1 . 1 96 96 LYS N N 15 123.59 0.05 . 1 . . . . . 320 LYS N . 52918 1 141 . 1 . 1 97 97 CYS H H 1 8.7721 0.05 . 1 . . . . . 321 CYS H . 52918 1 142 . 1 . 1 97 97 CYS N N 15 125.61 0.05 . 1 . . . . . 321 CYS N . 52918 1 143 . 1 . 1 98 98 LYS H H 1 9.1565 0.05 . 1 . . . . . 322 LYS H . 52918 1 144 . 1 . 1 98 98 LYS N N 15 128.66 0.05 . 1 . . . . . 322 LYS N . 52918 1 145 . 1 . 1 99 99 VAL H H 1 9.269 0.05 . 1 . . . . . 323 VAL H . 52918 1 146 . 1 . 1 99 99 VAL N N 15 128.67 0.05 . 1 . . . . . 323 VAL N . 52918 1 147 . 1 . 1 100 100 SER H H 1 8.4512 0.05 . 1 . . . . . 324 SER H . 52918 1 148 . 1 . 1 100 100 SER N N 15 118.69 0.05 . 1 . . . . . 324 SER N . 52918 1 149 . 1 . 1 101 101 ASN H H 1 8.2212 0.05 . 1 . . . . . 325 ASN H . 52918 1 150 . 1 . 1 101 101 ASN N N 15 121.12 0.05 . 1 . . . . . 325 ASN N . 52918 1 151 . 1 . 1 103 103 ALA H H 1 7.8858 0.05 . 1 . . . . . 327 ALA H . 52918 1 152 . 1 . 1 103 103 ALA N N 15 118.92 0.05 . 1 . . . . . 327 ALA N . 52918 1 153 . 1 . 1 104 104 LEU H H 1 7.7408 0.05 . 1 . . . . . 328 LEU H . 52918 1 154 . 1 . 1 104 104 LEU N N 15 118.61 0.05 . 1 . . . . . 328 LEU N . 52918 1 155 . 1 . 1 106 106 ALA H H 1 7.3601 0.05 . 1 . . . . . 330 ALA H . 52918 1 156 . 1 . 1 106 106 ALA N N 15 118.46 0.05 . 1 . . . . . 330 ALA N . 52918 1 157 . 1 . 1 108 108 ILE H H 1 8.3832 0.05 . 1 . . . . . 332 ILE H . 52918 1 158 . 1 . 1 108 108 ILE N N 15 121.74 0.05 . 1 . . . . . 332 ILE N . 52918 1 159 . 1 . 1 110 110 LYS H H 1 8.7591 0.05 . 1 . . . . . 334 LYS H . 52918 1 160 . 1 . 1 110 110 LYS N N 15 122.04 0.05 . 1 . . . . . 334 LYS N . 52918 1 161 . 1 . 1 111 111 THR H H 1 8.3019 0.05 . 1 . . . . . 335 THR H . 52918 1 162 . 1 . 1 111 111 THR N N 15 112.96 0.05 . 1 . . . . . 335 THR N . 52918 1 163 . 1 . 1 112 112 ILE H H 1 9.4407 0.05 . 1 . . . . . 336 ILE H . 52918 1 164 . 1 . 1 112 112 ILE N N 15 121.57 0.05 . 1 . . . . . 336 ILE N . 52918 1 165 . 1 . 1 113 113 SER H H 1 7.7559 0.05 . 1 . . . . . 337 SER H . 52918 1 166 . 1 . 1 113 113 SER N N 15 115.15 0.05 . 1 . . . . . 337 SER N . 52918 1 167 . 1 . 1 114 114 LYS H H 1 8.742 0.05 . 1 . . . . . 338 LYS H . 52918 1 168 . 1 . 1 114 114 LYS N N 15 124.49 0.05 . 1 . . . . . 338 LYS N . 52918 1 169 . 1 . 1 115 115 ALA H H 1 8.7145 0.05 . 1 . . . . . 339 ALA H . 52918 1 170 . 1 . 1 115 115 ALA N N 15 128.81 0.05 . 1 . . . . . 339 ALA N . 52918 1 171 . 1 . 1 116 116 LYS H H 1 8.4247 0.05 . 1 . . . . . 340 LYS H . 52918 1 172 . 1 . 1 116 116 LYS N N 15 121.04 0.05 . 1 . . . . . 340 LYS N . 52918 1 173 . 1 . 1 117 117 GLY H H 1 8.5308 0.05 . 1 . . . . . 341 GLY H . 52918 1 174 . 1 . 1 117 117 GLY N N 15 111.02 0.05 . 1 . . . . . 341 GLY N . 52918 1 175 . 1 . 1 118 118 GLN H H 1 8.2281 0.05 . 1 . . . . . 342 GLN H . 52918 1 176 . 1 . 1 118 118 GLN N N 15 122.47 0.05 . 1 . . . . . 342 GLN N . 52918 1 177 . 1 . 1 120 120 ARG H H 1 9.4990 0.05 . 1 . . . . . 344 ARG H . 52918 1 178 . 1 . 1 120 120 ARG N N 15 122.44 0.05 . 1 . . . . . 344 ARG N . 52918 1 179 . 1 . 1 121 121 GLU H H 1 8.711 0.05 . 1 . . . . . 345 GLU H . 52918 1 180 . 1 . 1 121 121 GLU N N 15 124.27 0.05 . 1 . . . . . 345 GLU N . 52918 1 181 . 1 . 1 124 124 VAL H H 1 7.8918 0.05 . 1 . . . . . 348 VAL H . 52918 1 182 . 1 . 1 124 124 VAL N N 15 122.40 0.05 . 1 . . . . . 348 VAL N . 52918 1 183 . 1 . 1 125 125 TYR H H 1 9.4324 0.05 . 1 . . . . . 349 TYR H . 52918 1 184 . 1 . 1 125 125 TYR N N 15 124.96 0.05 . 1 . . . . . 349 TYR N . 52918 1 185 . 1 . 1 126 126 THR H H 1 8.7263 0.05 . 1 . . . . . 350 THR H . 52918 1 186 . 1 . 1 126 126 THR N N 15 112.31 0.05 . 1 . . . . . 350 THR N . 52918 1 187 . 1 . 1 130 130 SER H H 1 8.9935 0.05 . 1 . . . . . 354 SER H . 52918 1 188 . 1 . 1 130 130 SER N N 15 117.67 0.05 . 1 . . . . . 354 SER N . 52918 1 189 . 1 . 1 131 131 ARG H H 1 9.1030 0.05 . 1 . . . . . 355 ARG H . 52918 1 190 . 1 . 1 131 131 ARG N N 15 128.31 0.05 . 1 . . . . . 355 ARG N . 52918 1 191 . 1 . 1 132 132 ASP H H 1 8.4378 0.05 . 1 . . . . . 356 ASP H . 52918 1 192 . 1 . 1 132 132 ASP N N 15 117.70 0.05 . 1 . . . . . 356 ASP N . 52918 1 193 . 1 . 1 134 134 LEU H H 1 7.2873 0.05 . 1 . . . . . 358 LEU H . 52918 1 194 . 1 . 1 134 134 LEU N N 15 114.40 0.05 . 1 . . . . . 358 LEU N . 52918 1 195 . 1 . 1 135 135 THR H H 1 7.0955 0.05 . 1 . . . . . 359 THR H . 52918 1 196 . 1 . 1 135 135 THR N N 15 106.93 0.05 . 1 . . . . . 359 THR N . 52918 1 197 . 1 . 1 136 136 LYS H H 1 7.9813 0.05 . 1 . . . . . 360 LYS H . 52918 1 198 . 1 . 1 136 136 LYS N N 15 122.41 0.05 . 1 . . . . . 360 LYS N . 52918 1 199 . 1 . 1 138 138 GLN H H 1 7.5234 0.05 . 1 . . . . . 362 GLN H . 52918 1 200 . 1 . 1 138 138 GLN N N 15 118.25 0.05 . 1 . . . . . 362 GLN N . 52918 1 201 . 1 . 1 139 139 VAL H H 1 8.7477 0.05 . 1 . . . . . 363 VAL H . 52918 1 202 . 1 . 1 139 139 VAL N N 15 111.02 0.05 . 1 . . . . . 363 VAL N . 52918 1 203 . 1 . 1 140 140 SER H H 1 8.9329 0.05 . 1 . . . . . 364 SER H . 52918 1 204 . 1 . 1 140 140 SER N N 15 114.99 0.05 . 1 . . . . . 364 SER N . 52918 1 205 . 1 . 1 141 141 LEU H H 1 9.3710 0.05 . 1 . . . . . 365 LEU H . 52918 1 206 . 1 . 1 141 141 LEU N N 15 128.86 0.05 . 1 . . . . . 365 LEU N . 52918 1 207 . 1 . 1 142 142 THR H H 1 8.0188 0.05 . 1 . . . . . 366 THR H . 52918 1 208 . 1 . 1 142 142 THR N N 15 117.92 0.05 . 1 . . . . . 366 THR N . 52918 1 209 . 1 . 1 143 143 CYS H H 1 9.8451 0.05 . 1 . . . . . 367 CYS H . 52918 1 210 . 1 . 1 143 143 CYS N N 15 128.88 0.05 . 1 . . . . . 367 CYS N . 52918 1 211 . 1 . 1 144 144 LEU H H 1 9.5226 0.05 . 1 . . . . . 368 LEU H . 52918 1 212 . 1 . 1 144 144 LEU N N 15 131.46 0.05 . 1 . . . . . 368 LEU N . 52918 1 213 . 1 . 1 146 146 LYS H H 1 9.3967 0.05 . 1 . . . . . 370 LYS H . 52918 1 214 . 1 . 1 146 146 LYS N N 15 122.66 0.05 . 1 . . . . . 370 LYS N . 52918 1 215 . 1 . 1 147 147 GLY H H 1 8.3914 0.05 . 1 . . . . . 371 GLY H . 52918 1 216 . 1 . 1 147 147 GLY N N 15 111.08 0.05 . 1 . . . . . 371 GLY N . 52918 1 217 . 1 . 1 148 148 PHE H H 1 7.8557 0.05 . 1 . . . . . 372 PHE H . 52918 1 218 . 1 . 1 148 148 PHE N N 15 111.47 0.05 . 1 . . . . . 372 PHE N . 52918 1 219 . 1 . 1 149 149 TYR H H 1 8.4151 0.05 . 1 . . . . . 373 TYR H . 52918 1 220 . 1 . 1 149 149 TYR N N 15 120.04 0.05 . 1 . . . . . 373 TYR N . 52918 1 221 . 1 . 1 151 151 SER H H 1 8.3353 0.05 . 1 . . . . . 375 SER H . 52918 1 222 . 1 . 1 151 151 SER N N 15 111.97 0.05 . 1 . . . . . 375 SER N . 52918 1 223 . 1 . 1 152 152 ASP H H 1 6.8257 0.05 . 1 . . . . . 376 ASP H . 52918 1 224 . 1 . 1 152 152 ASP N N 15 120.69 0.05 . 1 . . . . . 376 ASP N . 52918 1 225 . 1 . 1 154 154 ALA H H 1 8.2453 0.05 . 1 . . . . . 378 ALA H . 52918 1 226 . 1 . 1 154 154 ALA N N 15 126.60 0.05 . 1 . . . . . 378 ALA N . 52918 1 227 . 1 . 1 156 156 GLU H H 1 8.9677 0.05 . 1 . . . . . 380 GLU H . 52918 1 228 . 1 . 1 156 156 GLU N N 15 125.89 0.05 . 1 . . . . . 380 GLU N . 52918 1 229 . 1 . 1 157 157 TRP H H 1 6.2251 0.05 . 1 . . . . . 381 TRP H . 52918 1 230 . 1 . 1 157 157 TRP N N 15 114.87 0.05 . 1 . . . . . 381 TRP N . 52918 1 231 . 1 . 1 158 158 GLU H H 1 9.1899 0.05 . 1 . . . . . 382 GLU H . 52918 1 232 . 1 . 1 158 158 GLU N N 15 118.52 0.05 . 1 . . . . . 382 GLU N . 52918 1 233 . 1 . 1 159 159 SER H H 1 9.0265 0.05 . 1 . . . . . 383 SER H . 52918 1 234 . 1 . 1 159 159 SER N N 15 113.16 0.05 . 1 . . . . . 383 SER N . 52918 1 235 . 1 . 1 160 160 ASN H H 1 9.5087 0.05 . 1 . . . . . 384 ASN H . 52918 1 236 . 1 . 1 160 160 ASN N N 15 126.58 0.05 . 1 . . . . . 384 ASN N . 52918 1 237 . 1 . 1 161 161 GLY H H 1 8.8182 0.05 . 1 . . . . . 385 GLY H . 52918 1 238 . 1 . 1 161 161 GLY N N 15 103.86 0.05 . 1 . . . . . 385 GLY N . 52918 1 239 . 1 . 1 162 162 GLN H H 1 8.0266 0.05 . 1 . . . . . 386 GLN H . 52918 1 240 . 1 . 1 162 162 GLN N N 15 119.95 0.05 . 1 . . . . . 386 GLN N . 52918 1 241 . 1 . 1 167 167 TYR H H 1 7.6403 0.05 . 1 . . . . . 391 TYR H . 52918 1 242 . 1 . 1 167 167 TYR N N 15 115.48 0.05 . 1 . . . . . 391 TYR N . 52918 1 243 . 1 . 1 168 168 LYS H H 1 8.5731 0.05 . 1 . . . . . 392 LYS H . 52918 1 244 . 1 . 1 168 168 LYS N N 15 119.42 0.05 . 1 . . . . . 392 LYS N . 52918 1 245 . 1 . 1 169 169 THR H H 1 9.1721 0.05 . 1 . . . . . 393 THR H . 52918 1 246 . 1 . 1 169 169 THR N N 15 121.20 0.05 . 1 . . . . . 393 THR N . 52918 1 247 . 1 . 1 170 170 THR H H 1 9.6575 0.05 . 1 . . . . . 394 THR H . 52918 1 248 . 1 . 1 170 170 THR N N 15 118.35 0.05 . 1 . . . . . 394 THR N . 52918 1 249 . 1 . 1 173 173 VAL H H 1 9.3502 0.05 . 1 . . . . . 397 VAL H . 52918 1 250 . 1 . 1 173 173 VAL N N 15 126.47 0.05 . 1 . . . . . 397 VAL N . 52918 1 251 . 1 . 1 174 174 LEU H H 1 8.4366 0.05 . 1 . . . . . 398 LEU H . 52918 1 252 . 1 . 1 174 174 LEU N N 15 128.06 0.05 . 1 . . . . . 398 LEU N . 52918 1 253 . 1 . 1 175 175 ASP H H 1 9.6600 0.05 . 1 . . . . . 399 ASP H . 52918 1 254 . 1 . 1 175 175 ASP N N 15 128.93 0.05 . 1 . . . . . 399 ASP N . 52918 1 255 . 1 . 1 176 176 SER H H 1 9.9027 0.05 . 1 . . . . . 400 SER H . 52918 1 256 . 1 . 1 176 176 SER N N 15 116.42 0.05 . 1 . . . . . 400 SER N . 52918 1 257 . 1 . 1 177 177 ASP H H 1 7.6921 0.05 . 1 . . . . . 401 ASP H . 52918 1 258 . 1 . 1 177 177 ASP N N 15 117.71 0.05 . 1 . . . . . 401 ASP N . 52918 1 259 . 1 . 1 178 178 GLY H H 1 7.7819 0.05 . 1 . . . . . 402 GLY H . 52918 1 260 . 1 . 1 178 178 GLY N N 15 107.75 0.05 . 1 . . . . . 402 GLY N . 52918 1 261 . 1 . 1 179 179 SER H H 1 7.6345 0.05 . 1 . . . . . 403 SER H . 52918 1 262 . 1 . 1 179 179 SER N N 15 115.04 0.05 . 1 . . . . . 403 SER N . 52918 1 263 . 1 . 1 180 180 PHE H H 1 8.7940 0.05 . 1 . . . . . 404 PHE H . 52918 1 264 . 1 . 1 180 180 PHE N N 15 115.71 0.05 . 1 . . . . . 404 PHE N . 52918 1 265 . 1 . 1 181 181 PHE H H 1 8.8137 0.05 . 1 . . . . . 405 PHE H . 52918 1 266 . 1 . 1 181 181 PHE N N 15 111.78 0.05 . 1 . . . . . 405 PHE N . 52918 1 267 . 1 . 1 182 182 LEU H H 1 9.6604 0.05 . 1 . . . . . 406 LEU H . 52918 1 268 . 1 . 1 182 182 LEU N N 15 114.88 0.05 . 1 . . . . . 406 LEU N . 52918 1 269 . 1 . 1 183 183 TYR H H 1 8.2039 0.05 . 1 . . . . . 407 TYR H . 52918 1 270 . 1 . 1 183 183 TYR N N 15 115.88 0.05 . 1 . . . . . 407 TYR N . 52918 1 271 . 1 . 1 184 184 SER H H 1 9.4535 0.05 . 1 . . . . . 408 SER H . 52918 1 272 . 1 . 1 184 184 SER N N 15 114.59 0.05 . 1 . . . . . 408 SER N . 52918 1 273 . 1 . 1 185 185 LYS H H 1 9.5984 0.05 . 1 . . . . . 409 LYS H . 52918 1 274 . 1 . 1 185 185 LYS N N 15 131.36 0.05 . 1 . . . . . 409 LYS N . 52918 1 275 . 1 . 1 186 186 LEU H H 1 9.3291 0.05 . 1 . . . . . 410 LEU H . 52918 1 276 . 1 . 1 186 186 LEU N N 15 134.46 0.05 . 1 . . . . . 410 LEU N . 52918 1 277 . 1 . 1 188 188 VAL H H 1 8.5086 0.05 . 1 . . . . . 412 VAL H . 52918 1 278 . 1 . 1 188 188 VAL N N 15 119.68 0.05 . 1 . . . . . 412 VAL N . 52918 1 279 . 1 . 1 190 190 LYS H H 1 8.7960 0.05 . 1 . . . . . 414 LYS H . 52918 1 280 . 1 . 1 190 190 LYS N N 15 126.58 0.05 . 1 . . . . . 414 LYS N . 52918 1 281 . 1 . 1 191 191 SER H H 1 8.8695 0.05 . 1 . . . . . 415 SER H . 52918 1 282 . 1 . 1 191 191 SER N N 15 113.57 0.05 . 1 . . . . . 415 SER N . 52918 1 283 . 1 . 1 192 192 ARG H H 1 7.4995 0.05 . 1 . . . . . 416 ARG H . 52918 1 284 . 1 . 1 192 192 ARG N N 15 120.29 0.05 . 1 . . . . . 416 ARG N . 52918 1 285 . 1 . 1 193 193 TRP H H 1 7.5567 0.05 . 1 . . . . . 417 TRP H . 52918 1 286 . 1 . 1 193 193 TRP N N 15 119.55 0.05 . 1 . . . . . 417 TRP N . 52918 1 287 . 1 . 1 194 194 GLN H H 1 8.6080 0.05 . 1 . . . . . 418 GLN H . 52918 1 288 . 1 . 1 194 194 GLN N N 15 115.43 0.05 . 1 . . . . . 418 GLN N . 52918 1 289 . 1 . 1 195 195 GLN H H 1 7.7703 0.05 . 1 . . . . . 419 GLN H . 52918 1 290 . 1 . 1 195 195 GLN N N 15 115.86 0.05 . 1 . . . . . 419 GLN N . 52918 1 291 . 1 . 1 196 196 GLY H H 1 7.6443 0.05 . 1 . . . . . 420 GLY H . 52918 1 292 . 1 . 1 196 196 GLY N N 15 105.25 0.05 . 1 . . . . . 420 GLY N . 52918 1 293 . 1 . 1 197 197 ASN H H 1 6.9268 0.05 . 1 . . . . . 421 ASN H . 52918 1 294 . 1 . 1 197 197 ASN N N 15 116.23 0.05 . 1 . . . . . 421 ASN N . 52918 1 295 . 1 . 1 198 198 VAL H H 1 8.3692 0.05 . 1 . . . . . 422 VAL H . 52918 1 296 . 1 . 1 198 198 VAL N N 15 121.25 0.05 . 1 . . . . . 422 VAL N . 52918 1 297 . 1 . 1 199 199 PHE H H 1 8.9442 0.05 . 1 . . . . . 423 PHE H . 52918 1 298 . 1 . 1 199 199 PHE N N 15 129.33 0.05 . 1 . . . . . 423 PHE N . 52918 1 299 . 1 . 1 200 200 SER H H 1 9.5887 0.05 . 1 . . . . . 424 SER H . 52918 1 300 . 1 . 1 200 200 SER N N 15 115.43 0.05 . 1 . . . . . 424 SER N . 52918 1 301 . 1 . 1 201 201 CYS H H 1 8.3448 0.05 . 1 . . . . . 425 CYS H . 52918 1 302 . 1 . 1 201 201 CYS N N 15 126.59 0.05 . 1 . . . . . 425 CYS N . 52918 1 303 . 1 . 1 202 202 SER H H 1 8.6155 0.05 . 1 . . . . . 426 SER H . 52918 1 304 . 1 . 1 202 202 SER N N 15 123.75 0.05 . 1 . . . . . 426 SER N . 52918 1 305 . 1 . 1 203 203 VAL H H 1 8.8856 0.05 . 1 . . . . . 427 VAL H . 52918 1 306 . 1 . 1 203 203 VAL N N 15 123.92 0.05 . 1 . . . . . 427 VAL N . 52918 1 307 . 1 . 1 204 204 MET H H 1 8.8123 0.05 . 1 . . . . . 428 MET H . 52918 1 308 . 1 . 1 204 204 MET N N 15 123.44 0.05 . 1 . . . . . 428 MET N . 52918 1 309 . 1 . 1 205 205 HIS H H 1 7.1982 0.05 . 1 . . . . . 429 HIS H . 52918 1 310 . 1 . 1 205 205 HIS N N 15 120.25 0.05 . 1 . . . . . 429 HIS N . 52918 1 311 . 1 . 1 207 207 ALA H H 1 10.544 0.05 . 1 . . . . . 431 ALA H . 52918 1 312 . 1 . 1 207 207 ALA N N 15 124.63 0.05 . 1 . . . . . 431 ALA N . 52918 1 313 . 1 . 1 208 208 LEU H H 1 7.2976 0.05 . 1 . . . . . 432 LEU H . 52918 1 314 . 1 . 1 208 208 LEU N N 15 116.75 0.05 . 1 . . . . . 432 LEU N . 52918 1 315 . 1 . 1 211 211 HIS H H 1 8.5418 0.05 . 1 . . . . . 435 HIS H . 52918 1 316 . 1 . 1 211 211 HIS N N 15 108.96 0.05 . 1 . . . . . 435 HIS N . 52918 1 317 . 1 . 1 212 212 TYR H H 1 7.4079 0.05 . 1 . . . . . 436 TYR H . 52918 1 318 . 1 . 1 212 212 TYR N N 15 118.69 0.05 . 1 . . . . . 436 TYR N . 52918 1 319 . 1 . 1 214 214 GLN H H 1 7.7435 0.05 . 1 . . . . . 438 GLN H . 52918 1 320 . 1 . 1 214 214 GLN N N 15 119.98 0.05 . 1 . . . . . 438 GLN N . 52918 1 321 . 1 . 1 215 215 LYS H H 1 8.5597 0.05 . 1 . . . . . 439 LYS H . 52918 1 322 . 1 . 1 215 215 LYS N N 15 123.46 0.05 . 1 . . . . . 439 LYS N . 52918 1 323 . 1 . 1 216 216 SER H H 1 8.7063 0.05 . 1 . . . . . 440 SER H . 52918 1 324 . 1 . 1 216 216 SER N N 15 118.82 0.05 . 1 . . . . . 440 SER N . 52918 1 325 . 1 . 1 217 217 LEU H H 1 9.5683 0.05 . 1 . . . . . 441 LEU H . 52918 1 326 . 1 . 1 217 217 LEU N N 15 124.42 0.05 . 1 . . . . . 441 LEU N . 52918 1 327 . 1 . 1 218 218 SER H H 1 8.4556 0.05 . 1 . . . . . 442 SER H . 52918 1 328 . 1 . 1 218 218 SER N N 15 116.23 0.05 . 1 . . . . . 442 SER N . 52918 1 329 . 1 . 1 220 220 SER H H 1 8.2520 0.05 . 1 . . . . . 444 SER H . 52918 1 330 . 1 . 1 220 220 SER N N 15 119.79 0.05 . 1 . . . . . 444 SER N . 52918 1 331 . 1 . 1 222 222 GLY H H 1 7.9616 0.05 . 1 . . . . . 446 GLY H . 52918 1 332 . 1 . 1 222 222 GLY N N 15 115.29 0.05 . 1 . . . . . 446 GLY N . 52918 1 333 . 1 . 1 224 224 GN1 H1 H 1 4.9954 0.05 . 1 . . . . . 447 GN1 H1 . 52918 1 334 . 1 . 1 224 224 GN1 H3 H 1 3.9884 0.05 . 1 . . . . . 447 GN1 H3 . 52918 1 335 . 1 . 1 224 224 GN1 H4 H 1 3.9248 0.05 . 1 . . . . . 447 GN1 H4 . 52918 1 336 . 1 . 1 224 224 GN1 H8 H 1 2.0537 0.05 . 1 . . . . . 447 GN1 H8 . 52918 1 337 . 1 . 1 224 224 GN1 C1 C 13 79.044 0.05 . 1 . . . . . 447 GN1 C1 . 52918 1 338 . 1 . 1 224 224 GN1 C3 C 13 72.207 0.05 . 1 . . . . . 447 GN1 C3 . 52918 1 339 . 1 . 1 224 224 GN1 C4 C 13 82.071 0.05 . 1 . . . . . 447 GN1 C4 . 52918 1 340 . 1 . 1 224 224 GN1 C7 C 13 175.59 0.05 . 1 . . . . . 447 GN1 C7 . 52918 1 341 . 1 . 1 224 224 GN1 C8 C 13 22.187 0.05 . 1 . . . . . 447 GN1 C8 . 52918 1 342 . 1 . 1 225 225 GN2 H1 H 1 4.6972 0.05 . 1 . . . . . 448 GN2 H1 . 52918 1 343 . 1 . 1 225 225 GN2 H4 H 1 2.9911 0.05 . 1 . . . . . 448 GN2 H4 . 52918 1 344 . 1 . 1 225 225 GN2 H8 H 1 2.1604 0.05 . 1 . . . . . 448 GN2 H8 . 52918 1 345 . 1 . 1 225 225 GN2 C1 C 13 103.36 0.05 . 1 . . . . . 448 GN2 C1 . 52918 1 346 . 1 . 1 225 225 GN2 C4 C 13 83.438 0.05 . 1 . . . . . 448 GN2 C4 . 52918 1 347 . 1 . 1 225 225 GN2 C7 C 13 174.39 0.05 . 1 . . . . . 448 GN2 C7 . 52918 1 348 . 1 . 1 225 225 GN2 C8 C 13 22.738 0.05 . 1 . . . . . 448 GN2 C8 . 52918 1 349 . 1 . 1 225 225 GN2 N N 15 122.18 0.05 . 1 . . . . . 448 GN2 N . 52918 1 350 . 1 . 1 225 225 GN2 NH N 15 8.0806 0.05 . 1 . . . . . 448 GN2 NH . 52918 1 351 . 1 . 1 226 226 M3 H1 H 1 3.2746 0.05 . 1 . . . . . 449 M3 H1 . 52918 1 352 . 1 . 1 226 226 M3 H3 H 1 3.5435 0.05 . 1 . . . . . 449 M3 H3 . 52918 1 353 . 1 . 1 226 226 M3 H4 H 1 3.7048 0.05 . 1 . . . . . 449 M3 H4 . 52918 1 354 . 1 . 1 226 226 M3 H5 H 1 3.2111 0.05 . 1 . . . . . 449 M3 H5 . 52918 1 355 . 1 . 1 226 226 M3 C1 C 13 100.82 0.05 . 1 . . . . . 449 M3 C1 . 52918 1 356 . 1 . 1 226 226 M3 C3 C 13 80.411 0.05 . 1 . . . . . 449 M3 C3 . 52918 1 357 . 1 . 1 226 226 M3 C4 C 13 66.152 0.05 . 1 . . . . . 449 M3 C4 . 52918 1 358 . 1 . 1 226 226 M3 C5 C 13 75.332 0.05 . 1 . . . . . 449 M3 C5 . 52918 1 359 . 1 . 1 227 227 M4 H1 H 1 5.367 0.05 . 1 . . . . . 450 M4 H1 . 52918 1 360 . 1 . 1 227 227 M4 H2 H 1 4.3795 0.05 . 1 . . . . . 450 M4 H2 . 52918 1 361 . 1 . 1 227 227 M4 H3 H 1 4.0959 0.05 . 1 . . . . . 450 M4 H3 . 52918 1 362 . 1 . 1 227 227 M4 H4 H 1 3.8221 0.05 . 1 . . . . . 450 M4 H4 . 52918 1 363 . 1 . 1 227 227 M4 C1 C 13 100.92 0.05 . 1 . . . . . 450 M4 C1 . 52918 1 364 . 1 . 1 227 227 M4 C2 C 13 78.360 0.05 . 1 . . . . . 450 M4 C2 . 52918 1 365 . 1 . 1 227 227 M4 C3 C 13 70.059 0.05 . 1 . . . . . 450 M4 C3 . 52918 1 366 . 1 . 1 227 227 M4 C4 C 13 67.52 0.05 . 1 . . . . . 450 M4 C4 . 52918 1 367 . 1 . 1 228 228 GN5 H1 H 1 4.8634 0.05 . 1 . . . . . 451 GN5 H1 . 52918 1 368 . 1 . 1 228 228 GN5 H4 H 1 3.9493 0.05 . 1 . . . . . 451 GN5 H4 . 52918 1 369 . 1 . 1 228 228 GN5 H5 H 1 3.9493 0.05 . 1 . . . . . 451 GN5 H5 . 52918 1 370 . 1 . 1 228 228 GN5 H8 H 1 2.2062 0.05 . 1 . . . . . 451 GN5 H8 . 52918 1 371 . 1 . 1 228 228 GN5 C1 C 13 101.01 0.05 . 1 . . . . . 451 GN5 C1 . 52918 1 372 . 1 . 1 228 228 GN5 C4 C 13 75.625 0.05 . 1 . . . . . 451 GN5 C4 . 52918 1 373 . 1 . 1 228 228 GN5 C5 C 13 79.141 0.05 . 1 . . . . . 451 GN5 C5 . 52918 1 374 . 1 . 1 228 228 GN5 C7 C 13 174.93 0.05 . 1 . . . . . 451 GN5 C7 . 52918 1 375 . 1 . 1 228 228 GN5 C8 C 13 23.156 0.05 . 1 . . . . . 451 GN5 C8 . 52918 1 376 . 1 . 1 228 228 GN5 N N 15 121.90 0.05 . 1 . . . . . 451 GN5 N . 52918 1 377 . 1 . 1 228 228 GN5 NH N 15 8.3756 0.05 . 1 . . . . . 451 GN5 NH . 52918 1 378 . 1 . 1 229 229 G6 H1 H 1 4.695 0.05 . 1 . . . . . 452 G6 H1 . 52918 1 379 . 1 . 1 229 229 G6 H5 H 1 3.956 0.05 . 1 . . . . . 452 G6 H5 . 52918 1 380 . 1 . 1 229 229 G6 C1 C 13 103.65 0.05 . 1 . . . . . 452 G6 C1 . 52918 1 381 . 1 . 1 229 229 G6 C5 C 13 75.62 0.05 . 1 . . . . . 452 G6 C5 . 52918 1 382 . 1 . 1 230 230 M4 H1 H 1 4.8292 0.05 . 1 . . . . . 453 M4 H1 . 52918 1 383 . 1 . 1 230 230 M4 H2 H 1 3.6902 0.05 . 1 . . . . . 453 M4 H2 . 52918 1 384 . 1 . 1 230 230 M4 H4 H 1 3.4653 0.05 . 1 . . . . . 453 M4 H4 . 52918 1 385 . 1 . 1 230 230 M4 H5 H 1 3.5777 0.05 . 1 . . . . . 453 M4 H5 . 52918 1 386 . 1 . 1 230 230 M4 C1 C 13 97.697 0.05 . 1 . . . . . 453 M4 C1 . 52918 1 387 . 1 . 1 230 230 M4 C2 C 13 76.309 0.05 . 1 . . . . . 453 M4 C2 . 52918 1 388 . 1 . 1 230 230 M4 C4 C 13 67.715 0.05 . 1 . . . . . 453 M4 C4 . 52918 1 389 . 1 . 1 230 230 M4 C5 C 13 72.696 0.05 . 1 . . . . . 453 M4 C5 . 52918 1 390 . 1 . 1 231 231 GN5 H1 H 1 3.6315 0.05 . 1 . . . . . 454 GN5 H1 . 52918 1 391 . 1 . 1 231 231 GN5 H3 H 1 3.7977 0.05 . 1 . . . . . 454 GN5 H3 . 52918 1 392 . 1 . 1 231 231 GN5 H4 H 1 3.871 0.05 . 1 . . . . . 454 GN5 H4 . 52918 1 393 . 1 . 1 231 231 GN5 H5 H 1 2.1942 0.05 . 1 . . . . . 454 GN5 H5 . 52918 1 394 . 1 . 1 231 231 GN5 H8 H 1 2.1299 0.05 . 1 . . . . . 454 GN5 H8 . 52918 1 395 . 1 . 1 231 231 GN5 C1 C 13 98.478 0.05 . 1 . . . . . 454 GN5 C1 . 52918 1 396 . 1 . 1 231 231 GN5 C3 C 13 71.328 0.05 . 1 . . . . . 454 GN5 C3 . 52918 1 397 . 1 . 1 231 231 GN5 C4 C 13 72.110 0.05 . 1 . . . . . 454 GN5 C4 . 52918 1 398 . 1 . 1 231 231 GN5 C5 C 13 74.161 0.05 . 1 . . . . . 454 GN5 C5 . 52918 1 399 . 1 . 1 231 231 GN5 C7 C 13 174.89 0.05 . 1 . . . . . 454 GN5 C7 . 52918 1 400 . 1 . 1 231 231 GN5 C8 C 13 22.656 0.05 . 1 . . . . . 454 GN5 C8 . 52918 1 401 . 1 . 1 231 231 GN5 N N 15 120.84 0.05 . 1 . . . . . 454 GN5 N . 52918 1 402 . 1 . 1 231 231 GN5 NH N 15 8.1806 0.05 . 1 . . . . . 454 GN5 NH . 52918 1 403 . 1 . 1 232 232 G6 H1 H 1 4.497 0.05 . 1 . . . . . 455 G6 H1 . 52918 1 404 . 1 . 1 232 232 G6 C1 C 13 100.11 0.05 . 1 . . . . . 455 G6 C1 . 52918 1 405 . 1 . 1 233 233 FUC H1 H 1 5.0101 0.05 . 1 . . . . . 456 FUC H1 . 52918 1 406 . 1 . 1 233 233 FUC H2 H 1 3.9395 0.05 . 1 . . . . . 456 FUC H2 . 52918 1 407 . 1 . 1 233 233 FUC H3 H 1 4.061 0.05 . 1 . . . . . 456 FUC H3 . 52918 1 408 . 1 . 1 233 233 FUC H4 H 1 3.879 0.05 . 1 . . . . . 456 FUC H4 . 52918 1 409 . 1 . 1 233 233 FUC H5 H 1 4.3257 0.05 . 1 . . . . . 456 FUC H5 . 52918 1 410 . 1 . 1 233 233 FUC C1 C 13 99.357 0.05 . 1 . . . . . 456 FUC C1 . 52918 1 411 . 1 . 1 233 233 FUC C2 C 13 68.496 0.05 . 1 . . . . . 456 FUC C2 . 52918 1 412 . 1 . 1 233 233 FUC C3 C 13 69.88 0.05 . 1 . . . . . 456 FUC C3 . 52918 1 413 . 1 . 1 233 233 FUC C4 C 13 72.04 0.05 . 1 . . . . . 456 FUC C4 . 52918 1 414 . 1 . 1 233 233 FUC C5 C 13 66.934 0.05 . 1 . . . . . 456 FUC C5 . 52918 1 stop_ save_