################################### # 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 51362 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name METTL1_75 _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 2 '3D HNCA' . . . 51362 1 3 '3D HNCOCA' . . . 51362 1 4 '3D HNCO' . . . 51362 1 5 '3D HNCACO' . . . 51362 1 6 '3D HNCACB' . . . 51362 1 7 '3D CBCA(CO)NH' . . . 51362 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 . . 51362 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 7 7 MET H H 1 8.8269 0.025 . 1 . . . . . 7 M HN . 51362 1 2 . 1 . 1 7 7 MET C C 13 175.9204 0.02 . 1 . . . . . 7 M CO . 51362 1 3 . 1 . 1 7 7 MET CA C 13 55.6203 0.1 . 1 . . . . . 7 M CA . 51362 1 4 . 1 . 1 7 7 MET CB C 13 33.0740 0.25 . 1 . . . . . 7 M CB . 51362 1 5 . 1 . 1 7 7 MET N N 15 121.3851 0.05 . 1 . . . . . 7 M N . 51362 1 6 . 1 . 1 8 8 ALA H H 1 8.5047 0.025 . 1 . . . . . 8 A HN . 51362 1 7 . 1 . 1 8 8 ALA C C 13 177.5522 0.02 . 1 . . . . . 8 A CO . 51362 1 8 . 1 . 1 8 8 ALA CA C 13 52.6749 0.1 . 1 . . . . . 8 A CA . 51362 1 9 . 1 . 1 8 8 ALA CB C 13 19.1151 0.25 . 1 . . . . . 8 A CB . 51362 1 10 . 1 . 1 8 8 ALA N N 15 126.1929 0.05 . 1 . . . . . 8 A N . 51362 1 11 . 1 . 1 9 9 ALA H H 1 8.3610 0.025 . 1 . . . . . 9 A HN . 51362 1 12 . 1 . 1 9 9 ALA C C 13 177.9253 0.02 . 1 . . . . . 9 A CO . 51362 1 13 . 1 . 1 9 9 ALA CA C 13 52.6120 0.1 . 1 . . . . . 9 A CA . 51362 1 14 . 1 . 1 9 9 ALA CB C 13 19.2600 0.25 . 1 . . . . . 9 A CB . 51362 1 15 . 1 . 1 9 9 ALA N N 15 123.5087 0.05 . 1 . . . . . 9 A N . 51362 1 16 . 1 . 1 10 10 GLU H H 1 8.4387 0.025 . 1 . . . . . 10 E HN . 51362 1 17 . 1 . 1 10 10 GLU C C 13 176.7732 0.02 . 1 . . . . . 10 E CO . 51362 1 18 . 1 . 1 10 10 GLU CA C 13 56.6877 0.1 . 1 . . . . . 10 E CA . 51362 1 19 . 1 . 1 10 10 GLU CB C 13 30.3160 0.25 . 1 . . . . . 10 E CB . 51362 1 20 . 1 . 1 10 10 GLU N N 15 120.1339 0.05 . 1 . . . . . 10 E N . 51362 1 21 . 1 . 1 11 11 THR H H 1 8.2274 0.025 . 1 . . . . . 11 T HN . 51362 1 22 . 1 . 1 11 11 THR C C 13 174.4791 0.02 . 1 . . . . . 11 T CO . 51362 1 23 . 1 . 1 11 11 THR CA C 13 62.0515 0.1 . 1 . . . . . 11 T CA . 51362 1 24 . 1 . 1 11 11 THR CB C 13 69.7523 0.25 . 1 . . . . . 11 T CB . 51362 1 25 . 1 . 1 11 11 THR N N 15 115.8442 0.05 . 1 . . . . . 11 T N . 51362 1 26 . 1 . 1 12 12 ARG H H 1 8.3904 0.025 . 1 . . . . . 12 R HN . 51362 1 27 . 1 . 1 12 12 ARG C C 13 175.7995 0.02 . 1 . . . . . 12 R CO . 51362 1 28 . 1 . 1 12 12 ARG CA C 13 56.1015 0.1 . 1 . . . . . 12 R CA . 51362 1 29 . 1 . 1 12 12 ARG CB C 13 30.9256 0.25 . 1 . . . . . 12 R CB . 51362 1 30 . 1 . 1 12 12 ARG N N 15 123.6083 0.05 . 1 . . . . . 12 R N . 51362 1 31 . 1 . 1 13 13 ASN H H 1 8.5522 0.025 . 1 . . . . . 13 N HN . 51362 1 32 . 1 . 1 13 13 ASN C C 13 175.1638 0.02 . 1 . . . . . 13 N CO . 51362 1 33 . 1 . 1 13 13 ASN CA C 13 53.2025 0.1 . 1 . . . . . 13 N CA . 51362 1 34 . 1 . 1 13 13 ASN CB C 13 38.8250 0.25 . 1 . . . . . 13 N CB . 51362 1 35 . 1 . 1 13 13 ASN N N 15 120.6124 0.05 . 1 . . . . . 13 N N . 51362 1 36 . 1 . 1 14 14 VAL H H 1 8.1692 0.025 . 1 . . . . . 14 V HN . 51362 1 37 . 1 . 1 14 14 VAL C C 13 175.9230 0.02 . 1 . . . . . 14 V CO . 51362 1 38 . 1 . 1 14 14 VAL CA C 13 62.2322 0.1 . 1 . . . . . 14 V CA . 51362 1 39 . 1 . 1 14 14 VAL CB C 13 32.7555 0.25 . 1 . . . . . 14 V CB . 51362 1 40 . 1 . 1 14 14 VAL N N 15 120.9010 0.05 . 1 . . . . . 14 V N . 51362 1 41 . 1 . 1 15 15 ALA H H 1 8.4519 0.025 . 1 . . . . . 15 A HN . 51362 1 42 . 1 . 1 15 15 ALA C C 13 178.2465 0.02 . 1 . . . . . 15 A CO . 51362 1 43 . 1 . 1 15 15 ALA CA C 13 52.7590 0.1 . 1 . . . . . 15 A CA . 51362 1 44 . 1 . 1 15 15 ALA CB C 13 19.0740 0.25 . 1 . . . . . 15 A CB . 51362 1 45 . 1 . 1 15 15 ALA N N 15 127.7928 0.05 . 1 . . . . . 15 A N . 51362 1 46 . 1 . 1 16 16 GLY H H 1 8.4052 0.025 . 1 . . . . . 16 G HN . 51362 1 47 . 1 . 1 16 16 GLY C C 13 173.9067 0.02 . 1 . . . . . 16 G CO . 51362 1 48 . 1 . 1 16 16 GLY CA C 13 45.2278 0.1 . 1 . . . . . 16 G CA . 51362 1 49 . 1 . 1 16 16 GLY N N 15 108.9057 0.05 . 1 . . . . . 16 G N . 51362 1 50 . 1 . 1 17 17 ALA H H 1 8.1399 0.025 . 1 . . . . . 17 A HN . 51362 1 51 . 1 . 1 17 17 ALA C C 13 177.6930 0.02 . 1 . . . . . 17 A CO . 51362 1 52 . 1 . 1 17 17 ALA CA C 13 52.4262 0.1 . 1 . . . . . 17 A CA . 51362 1 53 . 1 . 1 17 17 ALA CB C 13 19.4572 0.25 . 1 . . . . . 17 A CB . 51362 1 54 . 1 . 1 17 17 ALA N N 15 123.6848 0.05 . 1 . . . . . 17 A N . 51362 1 55 . 1 . 1 18 18 GLU H H 1 8.4589 0.025 . 1 . . . . . 18 E HN . 51362 1 56 . 1 . 1 18 18 GLU C C 13 175.8262 0.02 . 1 . . . . . 18 E CO . 51362 1 57 . 1 . 1 18 18 GLU CA C 13 56.1175 0.1 . 1 . . . . . 18 E CA . 51362 1 58 . 1 . 1 18 18 GLU CB C 13 30.3461 0.25 . 1 . . . . . 18 E CB . 51362 1 59 . 1 . 1 18 18 GLU N N 15 120.2859 0.05 . 1 . . . . . 18 E N . 51362 1 60 . 1 . 1 19 19 ALA H H 1 8.3410 0.025 . 1 . . . . . 19 A HN . 51362 1 61 . 1 . 1 19 19 ALA C C 13 174.8908 0.02 . 1 . . . . . 19 A CO . 51362 1 62 . 1 . 1 19 19 ALA CA C 13 50.4037 0.1 . 1 . . . . . 19 A CA . 51362 1 63 . 1 . 1 19 19 ALA CB C 13 18.0810 0.25 . 1 . . . . . 19 A CB . 51362 1 64 . 1 . 1 19 19 ALA N N 15 127.0003 0.05 . 1 . . . . . 19 A N . 51362 1 65 . 1 . 1 23 23 GLN H H 1 8.4674 0.025 . 1 . . . . . 23 Q HN . 51362 1 66 . 1 . 1 23 23 GLN C C 13 176.0710 0.02 . 1 . . . . . 23 Q CO . 51362 1 67 . 1 . 1 23 23 GLN CA C 13 55.8507 0.1 . 1 . . . . . 23 Q CA . 51362 1 68 . 1 . 1 23 23 GLN CB C 13 29.7060 0.25 . 1 . . . . . 23 Q CB . 51362 1 69 . 1 . 1 23 23 GLN N N 15 120.3180 0.05 . 1 . . . . . 23 Q N . 51362 1 70 . 1 . 1 24 24 LYS H H 1 8.3551 0.025 . 1 . . . . . 24 K HN . 51362 1 71 . 1 . 1 24 24 LYS C C 13 176.1133 0.02 . 1 . . . . . 24 K CO . 51362 1 72 . 1 . 1 24 24 LYS CA C 13 56.4358 0.1 . 1 . . . . . 24 K CA . 51362 1 73 . 1 . 1 24 24 LYS CB C 13 33.0661 0.25 . 1 . . . . . 24 K CB . 51362 1 74 . 1 . 1 24 24 LYS N N 15 122.9846 0.05 . 1 . . . . . 24 K N . 51362 1 75 . 1 . 1 25 25 ARG H H 1 8.2307 0.025 . 1 . . . . . 25 R HN . 51362 1 76 . 1 . 1 25 25 ARG C C 13 175.4319 0.02 . 1 . . . . . 25 R CO . 51362 1 77 . 1 . 1 25 25 ARG CA C 13 55.9190 0.1 . 1 . . . . . 25 R CA . 51362 1 78 . 1 . 1 25 25 ARG CB C 13 31.1224 0.25 . 1 . . . . . 25 R CB . 51362 1 79 . 1 . 1 25 25 ARG N N 15 122.0225 0.05 . 1 . . . . . 25 R N . 51362 1 80 . 1 . 1 26 26 TYR H H 1 8.2116 0.025 . 1 . . . . . 26 Y HN . 51362 1 81 . 1 . 1 26 26 TYR C C 13 175.1947 0.02 . 1 . . . . . 26 Y CO . 51362 1 82 . 1 . 1 26 26 TYR CA C 13 57.6374 0.1 . 1 . . . . . 26 Y CA . 51362 1 83 . 1 . 1 26 26 TYR CB C 13 39.2129 0.25 . 1 . . . . . 26 Y CB . 51362 1 84 . 1 . 1 26 26 TYR N N 15 121.0732 0.05 . 1 . . . . . 26 Y N . 51362 1 85 . 1 . 1 27 27 TYR H H 1 8.1699 0.025 . 1 . . . . . 27 Y HN . 51362 1 86 . 1 . 1 27 27 TYR C C 13 175.2642 0.02 . 1 . . . . . 27 Y CO . 51362 1 87 . 1 . 1 27 27 TYR CA C 13 57.8024 0.1 . 1 . . . . . 27 Y CA . 51362 1 88 . 1 . 1 27 27 TYR CB C 13 39.2207 0.25 . 1 . . . . . 27 Y CB . 51362 1 89 . 1 . 1 27 27 TYR N N 15 122.2746 0.05 . 1 . . . . . 27 Y N . 51362 1 90 . 1 . 1 28 28 ARG H H 1 8.2354 0.025 . 1 . . . . . 28 R HN . 51362 1 91 . 1 . 1 28 28 ARG C C 13 175.7675 0.02 . 1 . . . . . 28 R CO . 51362 1 92 . 1 . 1 28 28 ARG CA C 13 56.0115 0.1 . 1 . . . . . 28 R CA . 51362 1 93 . 1 . 1 28 28 ARG CB C 13 30.9387 0.25 . 1 . . . . . 28 R CB . 51362 1 94 . 1 . 1 28 28 ARG N N 15 122.9431 0.05 . 1 . . . . . 28 R N . 51362 1 95 . 1 . 1 30 30 ARG H H 1 8.4088 0.025 . 1 . . . . . 30 R HN . 51362 1 96 . 1 . 1 30 30 ARG C C 13 175.9759 0.02 . 1 . . . . . 30 R CO . 51362 1 97 . 1 . 1 30 30 ARG CA C 13 55.9926 0.1 . 1 . . . . . 30 R CA . 51362 1 98 . 1 . 1 30 30 ARG CB C 13 31.0395 0.25 . 1 . . . . . 30 R CB . 51362 1 99 . 1 . 1 30 30 ARG N N 15 122.6919 0.05 . 1 . . . . . 30 R N . 51362 1 100 . 1 . 1 31 31 ALA H H 1 8.3899 0.025 . 1 . . . . . 31 A HN . 51362 1 101 . 1 . 1 31 31 ALA C C 13 177.5648 0.02 . 1 . . . . . 31 A CO . 51362 1 102 . 1 . 1 31 31 ALA CA C 13 52.5614 0.1 . 1 . . . . . 31 A CA . 51362 1 103 . 1 . 1 31 31 ALA CB C 13 19.2634 0.25 . 1 . . . . . 31 A CB . 51362 1 104 . 1 . 1 31 31 ALA N N 15 125.1239 0.05 . 1 . . . . . 31 A N . 51362 1 105 . 1 . 1 32 32 HIS H H 1 8.4972 0.025 . 1 . . . . . 32 H HN . 51362 1 106 . 1 . 1 32 32 HIS C C 13 174.5115 0.02 . 1 . . . . . 32 H CO . 51362 1 107 . 1 . 1 32 32 HIS CA C 13 55.4700 0.1 . 1 . . . . . 32 H CA . 51362 1 108 . 1 . 1 32 32 HIS CB C 13 29.2974 0.25 . 1 . . . . . 32 H CB . 51362 1 109 . 1 . 1 32 32 HIS N N 15 117.7153 0.05 . 1 . . . . . 32 H N . 51362 1 110 . 1 . 1 33 33 SER H H 1 8.3483 0.025 . 1 . . . . . 33 S HN . 51362 1 111 . 1 . 1 33 33 SER C C 13 173.6906 0.02 . 1 . . . . . 33 S CO . 51362 1 112 . 1 . 1 33 33 SER CA C 13 58.3227 0.1 . 1 . . . . . 33 S CA . 51362 1 113 . 1 . 1 33 33 SER CB C 13 63.8663 0.25 . 1 . . . . . 33 S CB . 51362 1 114 . 1 . 1 33 33 SER N N 15 116.8561 0.05 . 1 . . . . . 33 S N . 51362 1 115 . 1 . 1 34 34 ASN H H 1 8.6054 0.025 . 1 . . . . . 34 N HN . 51362 1 116 . 1 . 1 34 34 ASN CA C 13 51.1925 0.1 . 1 . . . . . 34 N CA . 51362 1 117 . 1 . 1 34 34 ASN CB C 13 38.8852 0.25 . 1 . . . . . 34 N CB . 51362 1 118 . 1 . 1 34 34 ASN N N 15 121.3218 0.05 . 1 . . . . . 34 N N . 51362 1 119 . 1 . 1 35 35 PRO C C 13 177.1681 0.02 . 1 . . . . . 35 P CO . 51362 1 120 . 1 . 1 35 35 PRO CA C 13 63.8663 0.1 . 1 . . . . . 35 P CA . 51362 1 121 . 1 . 1 35 35 PRO CB C 13 32.1716 0.25 . 1 . . . . . 35 P CB . 51362 1 122 . 1 . 1 36 36 MET H H 1 8.2550 0.025 . 1 . . . . . 36 M HN . 51362 1 123 . 1 . 1 36 36 MET C C 13 176.3059 0.02 . 1 . . . . . 36 M CO . 51362 1 124 . 1 . 1 36 36 MET CA C 13 55.4623 0.1 . 1 . . . . . 36 M CA . 51362 1 125 . 1 . 1 36 36 MET CB C 13 32.3206 0.25 . 1 . . . . . 36 M CB . 51362 1 126 . 1 . 1 36 36 MET N N 15 118.4228 0.05 . 1 . . . . . 36 M N . 51362 1 127 . 1 . 1 37 37 ALA H H 1 7.9813 0.025 . 1 . . . . . 37 A HN . 51362 1 128 . 1 . 1 37 37 ALA C C 13 177.2312 0.02 . 1 . . . . . 37 A CO . 51362 1 129 . 1 . 1 37 37 ALA CA C 13 52.6865 0.1 . 1 . . . . . 37 A CA . 51362 1 130 . 1 . 1 37 37 ALA CB C 13 19.3379 0.25 . 1 . . . . . 37 A CB . 51362 1 131 . 1 . 1 37 37 ALA N N 15 123.9886 0.05 . 1 . . . . . 37 A N . 51362 1 132 . 1 . 1 38 38 ASP H H 1 8.1717 0.025 . 1 . . . . . 38 D HN . 51362 1 133 . 1 . 1 38 38 ASP C C 13 176.4738 0.02 . 1 . . . . . 38 D CO . 51362 1 134 . 1 . 1 38 38 ASP CA C 13 54.2838 0.1 . 1 . . . . . 38 D CA . 51362 1 135 . 1 . 1 38 38 ASP CB C 13 41.0573 0.25 . 1 . . . . . 38 D CB . 51362 1 136 . 1 . 1 38 38 ASP N N 15 118.9099 0.05 . 1 . . . . . 38 D N . 51362 1 137 . 1 . 1 39 39 HIS H H 1 8.4831 0.025 . 1 . . . . . 39 H HN . 51362 1 138 . 1 . 1 39 39 HIS C C 13 174.8686 0.02 . 1 . . . . . 39 H CO . 51362 1 139 . 1 . 1 39 39 HIS CA C 13 55.8816 0.1 . 1 . . . . . 39 H CA . 51362 1 140 . 1 . 1 39 39 HIS CB C 13 28.7975 0.25 . 1 . . . . . 39 H CB . 51362 1 141 . 1 . 1 39 39 HIS N N 15 119.4504 0.05 . 1 . . . . . 39 H N . 51362 1 142 . 1 . 1 40 40 THR H H 1 8.2660 0.025 . 1 . . . . . 40 T HN . 51362 1 143 . 1 . 1 40 40 THR C C 13 174.5043 0.02 . 1 . . . . . 40 T CO . 51362 1 144 . 1 . 1 40 40 THR CA C 13 62.8649 0.1 . 1 . . . . . 40 T CA . 51362 1 145 . 1 . 1 40 40 THR CB C 13 69.6840 0.25 . 1 . . . . . 40 T CB . 51362 1 146 . 1 . 1 40 40 THR N N 15 114.7373 0.05 . 1 . . . . . 40 T N . 51362 1 147 . 1 . 1 41 41 LEU H H 1 8.0996 0.025 . 1 . . . . . 41 L HN . 51362 1 148 . 1 . 1 41 41 LEU C C 13 176.7538 0.02 . 1 . . . . . 41 L CO . 51362 1 149 . 1 . 1 41 41 LEU CA C 13 55.1681 0.1 . 1 . . . . . 41 L CA . 51362 1 150 . 1 . 1 41 41 LEU CB C 13 42.2032 0.25 . 1 . . . . . 41 L CB . 51362 1 151 . 1 . 1 41 41 LEU N N 15 124.1493 0.05 . 1 . . . . . 41 L N . 51362 1 152 . 1 . 1 42 42 ARG H H 1 8.1737 0.025 . 1 . . . . . 42 R HN . 51362 1 153 . 1 . 1 42 42 ARG C C 13 175.3688 0.02 . 1 . . . . . 42 R CO . 51362 1 154 . 1 . 1 42 42 ARG CA C 13 55.8997 0.1 . 1 . . . . . 42 R CA . 51362 1 155 . 1 . 1 42 42 ARG CB C 13 31.0471 0.25 . 1 . . . . . 42 R CB . 51362 1 156 . 1 . 1 42 42 ARG N N 15 121.5914 0.05 . 1 . . . . . 42 R N . 51362 1 157 . 1 . 1 43 43 TYR H H 1 8.0853 0.025 . 1 . . . . . 43 Y HN . 51362 1 158 . 1 . 1 43 43 TYR C C 13 173.6783 0.02 . 1 . . . . . 43 Y CO . 51362 1 159 . 1 . 1 43 43 TYR CA C 13 55.5027 0.1 . 1 . . . . . 43 Y CA . 51362 1 160 . 1 . 1 43 43 TYR CB C 13 38.3828 0.25 . 1 . . . . . 43 Y CB . 51362 1 161 . 1 . 1 43 43 TYR N N 15 121.0986 0.05 . 1 . . . . . 43 Y N . 51362 1 162 . 1 . 1 44 44 PRO C C 13 176.3939 0.02 . 1 . . . . . 44 P CO . 51362 1 163 . 1 . 1 45 45 VAL H H 1 8.4109 0.025 . 1 . . . . . 45 V HN . 51362 1 164 . 1 . 1 45 45 VAL C C 13 175.8800 0.02 . 1 . . . . . 45 V CO . 51362 1 165 . 1 . 1 45 45 VAL CA C 13 62.1521 0.1 . 1 . . . . . 45 V CA . 51362 1 166 . 1 . 1 45 45 VAL CB C 13 33.0936 0.25 . 1 . . . . . 45 V CB . 51362 1 167 . 1 . 1 45 45 VAL N N 15 122.9400 0.05 . 1 . . . . . 45 V N . 51362 1 168 . 1 . 1 46 46 LYS H H 1 8.4129 0.025 . 1 . . . . . 46 K HN . 51362 1 169 . 1 . 1 46 46 LYS C C 13 174.7997 0.02 . 1 . . . . . 46 K CO . 51362 1 170 . 1 . 1 46 46 LYS CA C 13 54.2042 0.1 . 1 . . . . . 46 K CA . 51362 1 171 . 1 . 1 46 46 LYS CB C 13 32.4322 0.25 . 1 . . . . . 46 K CB . 51362 1 172 . 1 . 1 46 46 LYS N N 15 125.7885 0.05 . 1 . . . . . 46 K N . 51362 1 173 . 1 . 1 47 47 PRO C C 13 177.5665 0.02 . 1 . . . . . 47 P CO . 51362 1 174 . 1 . 1 47 47 PRO CA C 13 64.1333 0.1 . 1 . . . . . 47 P CA . 51362 1 175 . 1 . 1 47 47 PRO CB C 13 32.0031 0.25 . 1 . . . . . 47 P CB . 51362 1 176 . 1 . 1 48 48 GLU H H 1 8.9296 0.025 . 1 . . . . . 48 E HN . 51362 1 177 . 1 . 1 48 48 GLU C C 13 176.7321 0.02 . 1 . . . . . 48 E CO . 51362 1 178 . 1 . 1 48 48 GLU CA C 13 57.4730 0.1 . 1 . . . . . 48 E CA . 51362 1 179 . 1 . 1 48 48 GLU CB C 13 29.4107 0.25 . 1 . . . . . 48 E CB . 51362 1 180 . 1 . 1 48 48 GLU N N 15 119.0596 0.05 . 1 . . . . . 48 E N . 51362 1 181 . 1 . 1 49 49 GLU H H 1 8.2103 0.025 . 1 . . . . . 49 E HN . 51362 1 182 . 1 . 1 49 49 GLU C C 13 176.2795 0.02 . 1 . . . . . 49 E CO . 51362 1 183 . 1 . 1 49 49 GLU CA C 13 56.3429 0.1 . 1 . . . . . 49 E CA . 51362 1 184 . 1 . 1 49 49 GLU CB C 13 30.2091 0.25 . 1 . . . . . 49 E CB . 51362 1 185 . 1 . 1 49 49 GLU N N 15 120.0885 0.05 . 1 . . . . . 49 E N . 51362 1 186 . 1 . 1 50 50 MET H H 1 7.9104 0.025 . 1 . . . . . 50 M HN . 51362 1 187 . 1 . 1 50 50 MET C C 13 175.3584 0.02 . 1 . . . . . 50 M CO . 51362 1 188 . 1 . 1 50 50 MET CA C 13 55.4877 0.1 . 1 . . . . . 50 M CA . 51362 1 189 . 1 . 1 50 50 MET CB C 13 33.1835 0.25 . 1 . . . . . 50 M CB . 51362 1 190 . 1 . 1 50 50 MET N N 15 120.3000 0.05 . 1 . . . . . 50 M N . 51362 1 191 . 1 . 1 54 54 GLU C C 13 176.5432 0.02 . 1 . . . . . 54 E CO . 51362 1 192 . 1 . 1 54 54 GLU CA C 13 56.9631 0.1 . 1 . . . . . 54 E CA . 51362 1 193 . 1 . 1 54 54 GLU CB C 13 29.9866 0.25 . 1 . . . . . 54 E CB . 51362 1 194 . 1 . 1 55 55 LEU H H 1 7.7349 0.025 . 1 . . . . . 55 L HN . 51362 1 195 . 1 . 1 55 55 LEU C C 13 176.5793 0.02 . 1 . . . . . 55 L CO . 51362 1 196 . 1 . 1 55 55 LEU CA C 13 55.5624 0.1 . 1 . . . . . 55 L CA . 51362 1 197 . 1 . 1 55 55 LEU CB C 13 42.9685 0.25 . 1 . . . . . 55 L CB . 51362 1 198 . 1 . 1 55 55 LEU N N 15 120.4053 0.05 . 1 . . . . . 55 L N . 51362 1 199 . 1 . 1 56 56 TYR H H 1 7.9147 0.025 . 1 . . . . . 56 Y HN . 51362 1 200 . 1 . 1 56 56 TYR C C 13 173.6228 0.02 . 1 . . . . . 56 Y CO . 51362 1 201 . 1 . 1 56 56 TYR CA C 13 55.4022 0.1 . 1 . . . . . 56 Y CA . 51362 1 202 . 1 . 1 56 56 TYR CB C 13 38.3375 0.25 . 1 . . . . . 56 Y CB . 51362 1 203 . 1 . 1 56 56 TYR N N 15 118.7140 0.05 . 1 . . . . . 56 Y N . 51362 1 204 . 1 . 1 59 59 PHE H H 1 7.9634 0.025 . 1 . . . . . 59 F HN . 51362 1 205 . 1 . 1 59 59 PHE C C 13 175.0789 0.02 . 1 . . . . . 59 F CO . 51362 1 206 . 1 . 1 59 59 PHE CA C 13 57.9163 0.1 . 1 . . . . . 59 F CA . 51362 1 207 . 1 . 1 59 59 PHE CB C 13 39.7866 0.25 . 1 . . . . . 59 F CB . 51362 1 208 . 1 . 1 59 59 PHE N N 15 119.5794 0.05 . 1 . . . . . 59 F N . 51362 1 209 . 1 . 1 60 60 PHE H H 1 7.9412 0.025 . 1 . . . . . 60 F HN . 51362 1 210 . 1 . 1 60 60 PHE C C 13 174.4556 0.02 . 1 . . . . . 60 F CO . 51362 1 211 . 1 . 1 60 60 PHE CA C 13 57.3272 0.1 . 1 . . . . . 60 F CA . 51362 1 212 . 1 . 1 60 60 PHE CB C 13 40.1235 0.25 . 1 . . . . . 60 F CB . 51362 1 213 . 1 . 1 60 60 PHE N N 15 120.4957 0.05 . 1 . . . . . 60 F N . 51362 1 214 . 1 . 1 61 61 ALA H H 1 8.0930 0.025 . 1 . . . . . 61 A HN . 51362 1 215 . 1 . 1 61 61 ALA C C 13 174.9590 0.02 . 1 . . . . . 61 A CO . 51362 1 216 . 1 . 1 61 61 ALA CA C 13 50.5647 0.1 . 1 . . . . . 61 A CA . 51362 1 217 . 1 . 1 61 61 ALA CB C 13 18.3349 0.25 . 1 . . . . . 61 A CB . 51362 1 218 . 1 . 1 61 61 ALA N N 15 126.6435 0.05 . 1 . . . . . 61 A N . 51362 1 219 . 1 . 1 62 62 PRO C C 13 177.0622 0.02 . 1 . . . . . 62 P CO . 51362 1 220 . 1 . 1 62 62 PRO CA C 13 63.0672 0.1 . 1 . . . . . 62 P CA . 51362 1 221 . 1 . 1 63 63 LEU H H 1 8.4089 0.025 . 1 . . . . . 63 L HN . 51362 1 222 . 1 . 1 63 63 LEU C C 13 177.8923 0.02 . 1 . . . . . 63 L CO . 51362 1 223 . 1 . 1 63 63 LEU CA C 13 55.4146 0.1 . 1 . . . . . 63 L CA . 51362 1 224 . 1 . 1 63 63 LEU CB C 13 42.1786 0.25 . 1 . . . . . 63 L CB . 51362 1 225 . 1 . 1 63 63 LEU N N 15 121.8619 0.05 . 1 . . . . . 63 L N . 51362 1 226 . 1 . 1 64 64 THR H H 1 8.0981 0.025 . 1 . . . . . 64 T HN . 51362 1 227 . 1 . 1 64 64 THR C C 13 174.5936 0.02 . 1 . . . . . 64 T CO . 51362 1 228 . 1 . 1 64 64 THR CA C 13 61.8142 0.1 . 1 . . . . . 64 T CA . 51362 1 229 . 1 . 1 64 64 THR CB C 13 69.9203 0.25 . 1 . . . . . 64 T CB . 51362 1 230 . 1 . 1 64 64 THR N N 15 114.3080 0.05 . 1 . . . . . 64 T N . 51362 1 231 . 1 . 1 65 65 GLN H H 1 8.4359 0.025 . 1 . . . . . 65 Q HN . 51362 1 232 . 1 . 1 65 65 GLN C C 13 175.7065 0.02 . 1 . . . . . 65 Q CO . 51362 1 233 . 1 . 1 65 65 GLN CA C 13 55.9728 0.1 . 1 . . . . . 65 Q CA . 51362 1 234 . 1 . 1 65 65 GLN CB C 13 29.4918 0.25 . 1 . . . . . 65 Q CB . 51362 1 235 . 1 . 1 65 65 GLN N N 15 122.2699 0.05 . 1 . . . . . 65 Q N . 51362 1 236 . 1 . 1 66 66 ASN H H 1 8.5310 0.025 . 1 . . . . . 66 N HN . 51362 1 237 . 1 . 1 66 66 ASN C C 13 175.1801 0.02 . 1 . . . . . 66 N CO . 51362 1 238 . 1 . 1 66 66 ASN CA C 13 53.4507 0.1 . 1 . . . . . 66 N CA . 51362 1 239 . 1 . 1 66 66 ASN CB C 13 38.8002 0.25 . 1 . . . . . 66 N CB . 51362 1 240 . 1 . 1 66 66 ASN N N 15 119.9558 0.05 . 1 . . . . . 66 N N . 51362 1 241 . 1 . 1 67 67 GLN H H 1 8.4054 0.025 . 1 . . . . . 67 Q HN . 51362 1 242 . 1 . 1 67 67 GLN C C 13 175.9098 0.02 . 1 . . . . . 67 Q CO . 51362 1 243 . 1 . 1 67 67 GLN CA C 13 55.8996 0.1 . 1 . . . . . 67 Q CA . 51362 1 244 . 1 . 1 67 67 GLN CB C 13 29.5039 0.25 . 1 . . . . . 67 Q CB . 51362 1 245 . 1 . 1 67 67 GLN N N 15 120.8570 0.05 . 1 . . . . . 67 Q N . 51362 1 246 . 1 . 1 68 68 SER H H 1 8.3811 0.025 . 1 . . . . . 68 S HN . 51362 1 247 . 1 . 1 68 68 SER C C 13 174.3989 0.02 . 1 . . . . . 68 S CO . 51362 1 248 . 1 . 1 68 68 SER CA C 13 58.4302 0.1 . 1 . . . . . 68 S CA . 51362 1 249 . 1 . 1 68 68 SER CB C 13 63.7743 0.25 . 1 . . . . . 68 S CB . 51362 1 250 . 1 . 1 68 68 SER N N 15 116.9541 0.05 . 1 . . . . . 68 S N . 51362 1 251 . 1 . 1 69 69 HIS H H 1 8.5847 0.025 . 1 . . . . . 69 H HN . 51362 1 252 . 1 . 1 69 69 HIS C C 13 173.9855 0.02 . 1 . . . . . 69 H CO . 51362 1 253 . 1 . 1 69 69 HIS CA C 13 55.3107 0.1 . 1 . . . . . 69 H CA . 51362 1 254 . 1 . 1 69 69 HIS CB C 13 29.1672 0.25 . 1 . . . . . 69 H CB . 51362 1 255 . 1 . 1 69 69 HIS N N 15 120.6463 0.05 . 1 . . . . . 69 H N . 51362 1 256 . 1 . 1 70 70 ASP H H 1 8.3775 0.025 . 1 . . . . . 70 D HN . 51362 1 257 . 1 . 1 70 70 ASP C C 13 175.3843 0.02 . 1 . . . . . 70 D CO . 51362 1 258 . 1 . 1 70 70 ASP CA C 13 54.1778 0.1 . 1 . . . . . 70 D CA . 51362 1 259 . 1 . 1 70 70 ASP CB C 13 41.2696 0.25 . 1 . . . . . 70 D CB . 51362 1 260 . 1 . 1 70 70 ASP N N 15 121.6154 0.05 . 1 . . . . . 70 D N . 51362 1 261 . 1 . 1 71 71 ASP H H 1 8.4898 0.025 . 1 . . . . . 71 D HN . 51362 1 262 . 1 . 1 71 71 ASP C C 13 174.9563 0.02 . 1 . . . . . 71 D CO . 51362 1 263 . 1 . 1 71 71 ASP CA C 13 52.2732 0.1 . 1 . . . . . 71 D CA . 51362 1 264 . 1 . 1 71 71 ASP CB C 13 41.3662 0.25 . 1 . . . . . 71 D CB . 51362 1 265 . 1 . 1 71 71 ASP N N 15 122.9032 0.05 . 1 . . . . . 71 D N . 51362 1 266 . 1 . 1 72 72 PRO C C 13 177.5913 0.02 . 1 . . . . . 72 P CO . 51362 1 267 . 1 . 1 72 72 PRO CA C 13 63.7899 0.1 . 1 . . . . . 72 P CA . 51362 1 268 . 1 . 1 72 72 PRO CB C 13 32.2090 0.25 . 1 . . . . . 72 P CB . 51362 1 269 . 1 . 1 73 73 LYS H H 1 8.5182 0.025 . 1 . . . . . 73 K HN . 51362 1 270 . 1 . 1 73 73 LYS C C 13 176.8110 0.02 . 1 . . . . . 73 K CO . 51362 1 271 . 1 . 1 73 73 LYS CA C 13 57.0156 0.1 . 1 . . . . . 73 K CA . 51362 1 272 . 1 . 1 73 73 LYS CB C 13 32.3755 0.25 . 1 . . . . . 73 K CB . 51362 1 273 . 1 . 1 73 73 LYS N N 15 120.0306 0.05 . 1 . . . . . 73 K N . 51362 1 274 . 1 . 1 74 74 ASP H H 1 8.1184 0.025 . 1 . . . . . 74 D HN . 51362 1 275 . 1 . 1 74 74 ASP C C 13 176.2386 0.02 . 1 . . . . . 74 D CO . 51362 1 276 . 1 . 1 74 74 ASP CA C 13 54.4385 0.1 . 1 . . . . . 74 D CA . 51362 1 277 . 1 . 1 74 74 ASP CB C 13 41.1279 0.25 . 1 . . . . . 74 D CB . 51362 1 278 . 1 . 1 74 74 ASP N N 15 119.9776 0.05 . 1 . . . . . 74 D N . 51362 1 279 . 1 . 1 75 75 LYS H H 1 8.0989 0.025 . 1 . . . . . 75 K HN . 51362 1 280 . 1 . 1 75 75 LYS C C 13 176.7272 0.02 . 1 . . . . . 75 K CO . 51362 1 281 . 1 . 1 75 75 LYS CA C 13 56.5294 0.1 . 1 . . . . . 75 K CA . 51362 1 282 . 1 . 1 75 75 LYS CB C 13 32.7203 0.25 . 1 . . . . . 75 K CB . 51362 1 283 . 1 . 1 75 75 LYS N N 15 121.6676 0.05 . 1 . . . . . 75 K N . 51362 1 284 . 1 . 1 76 76 LYS H H 1 8.3289 0.025 . 1 . . . . . 76 K HN . 51362 1 285 . 1 . 1 76 76 LYS C C 13 176.7188 0.02 . 1 . . . . . 76 K CO . 51362 1 286 . 1 . 1 76 76 LYS CA C 13 56.5004 0.1 . 1 . . . . . 76 K CA . 51362 1 287 . 1 . 1 76 76 LYS CB C 13 32.7875 0.25 . 1 . . . . . 76 K CB . 51362 1 288 . 1 . 1 76 76 LYS N N 15 122.1918 0.05 . 1 . . . . . 76 K N . 51362 1 289 . 1 . 1 77 77 GLU H H 1 8.4001 0.025 . 1 . . . . . 77 E HN . 51362 1 290 . 1 . 1 77 77 GLU C C 13 176.3794 0.02 . 1 . . . . . 77 E CO . 51362 1 291 . 1 . 1 77 77 GLU CA C 13 56.5361 0.1 . 1 . . . . . 77 E CA . 51362 1 292 . 1 . 1 77 77 GLU CB C 13 30.2598 0.25 . 1 . . . . . 77 E CB . 51362 1 293 . 1 . 1 77 77 GLU N N 15 121.8288 0.05 . 1 . . . . . 77 E N . 51362 1 294 . 1 . 1 78 78 LYS H H 1 8.4120 0.025 . 1 . . . . . 78 K HN . 51362 1 295 . 1 . 1 78 78 LYS C C 13 176.3983 0.02 . 1 . . . . . 78 K CO . 51362 1 296 . 1 . 1 78 78 LYS CA C 13 56.2961 0.1 . 1 . . . . . 78 K CA . 51362 1 297 . 1 . 1 78 78 LYS CB C 13 32.9519 0.25 . 1 . . . . . 78 K CB . 51362 1 298 . 1 . 1 78 78 LYS N N 15 123.2299 0.05 . 1 . . . . . 78 K N . 51362 1 299 . 1 . 1 79 79 ARG H H 1 8.4192 0.025 . 1 . . . . . 79 R HN . 51362 1 300 . 1 . 1 79 79 ARG C C 13 175.8494 0.02 . 1 . . . . . 79 R CO . 51362 1 301 . 1 . 1 79 79 ARG CA C 13 55.9705 0.1 . 1 . . . . . 79 R CA . 51362 1 302 . 1 . 1 79 79 ARG CB C 13 31.0726 0.25 . 1 . . . . . 79 R CB . 51362 1 303 . 1 . 1 79 79 ARG N N 15 123.2179 0.05 . 1 . . . . . 79 R N . 51362 1 304 . 1 . 1 80 80 ALA H H 1 8.4523 0.025 . 1 . . . . . 80 A HN . 51362 1 305 . 1 . 1 80 80 ALA C C 13 176.7381 0.02 . 1 . . . . . 80 A CO . 51362 1 306 . 1 . 1 80 80 ALA CA C 13 52.5581 0.1 . 1 . . . . . 80 A CA . 51362 1 307 . 1 . 1 80 80 ALA CB C 13 19.2164 0.25 . 1 . . . . . 80 A CB . 51362 1 308 . 1 . 1 80 80 ALA N N 15 126.4898 0.05 . 1 . . . . . 80 A N . 51362 1 309 . 1 . 1 81 81 GLN H H 1 7.9941 0.025 . 1 . . . . . 81 Q HN . 51362 1 310 . 1 . 1 81 81 GLN C C 13 180.5829 0.02 . 1 . . . . . 81 Q CO . 51362 1 311 . 1 . 1 81 81 GLN CA C 13 57.3582 0.1 . 1 . . . . . 81 Q CA . 51362 1 312 . 1 . 1 81 81 GLN CB C 13 30.5761 0.25 . 1 . . . . . 81 Q CB . 51362 1 313 . 1 . 1 81 81 GLN N N 15 124.6989 0.05 . 1 . . . . . 81 Q N . 51362 1 stop_ save_