################################### # 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 27625 _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' . . . 27625 1 2 '3D HNCO' . . . 27625 1 3 '3D HCACO' . . . 27625 1 4 '3D HNCACB' . . . 27625 1 5 '3D HN(COCA)CB' . . . 27625 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 2 2 ALA C C 13 177.693 0 . 1 . . . . . 2 A C . 27625 1 2 . 1 1 2 2 ALA CA C 13 52.277 0 . 1 . . . . . 2 A CA . 27625 1 3 . 1 1 2 2 ALA CB C 13 19.538 0 . 1 . . . . . 2 A CB . 27625 1 4 . 1 1 3 3 MET H H 1 8.458 0 . 1 . . . . . 3 M HN . 27625 1 5 . 1 1 3 3 MET C C 13 176.561 0 . 1 . . . . . 3 M C . 27625 1 6 . 1 1 3 3 MET CA C 13 55.351 0 . 1 . . . . . 3 M CA . 27625 1 7 . 1 1 3 3 MET CB C 13 32.882 0 . 1 . . . . . 3 M CB . 27625 1 8 . 1 1 3 3 MET N N 15 119.079 0 . 1 . . . . . 3 M N . 27625 1 9 . 1 1 4 4 GLY H H 1 8.301 0 . 1 . . . . . 4 G HN . 27625 1 10 . 1 1 4 4 GLY C C 13 173.485 0 . 1 . . . . . 4 G C . 27625 1 11 . 1 1 4 4 GLY CA C 13 44.881 0 . 1 . . . . . 4 G CA . 27625 1 12 . 1 1 4 4 GLY N N 15 109.345 0 . 1 . . . . . 4 G N . 27625 1 13 . 1 1 5 5 ALA H H 1 8.052 0 . 1 . . . . . 5 A HN . 27625 1 14 . 1 1 5 5 ALA C C 13 177.818 0 . 1 . . . . . 5 A C . 27625 1 15 . 1 1 5 5 ALA CA C 13 52.198 0 . 1 . . . . . 5 A CA . 27625 1 16 . 1 1 5 5 ALA CB C 13 19.465 0 . 1 . . . . . 5 A CB . 27625 1 17 . 1 1 5 5 ALA N N 15 122.916 0 . 1 . . . . . 5 A N . 27625 1 18 . 1 1 6 6 VAL H H 1 8.077 0 . 1 . . . . . 6 V HN . 27625 1 19 . 1 1 6 6 VAL C C 13 175.931 0 . 1 . . . . . 6 V C . 27625 1 20 . 1 1 6 6 VAL CA C 13 62.417 0 . 1 . . . . . 6 V CA . 27625 1 21 . 1 1 6 6 VAL CB C 13 32.877 0 . 1 . . . . . 6 V CB . 27625 1 22 . 1 1 6 6 VAL N N 15 118.603 0 . 1 . . . . . 6 V N . 27625 1 23 . 1 1 7 7 ASN H H 1 8.401 0 . 1 . . . . . 7 N HN . 27625 1 24 . 1 1 7 7 ASN C C 13 175.138 0 . 1 . . . . . 7 N C . 27625 1 25 . 1 1 7 7 ASN CA C 13 52.99 0 . 1 . . . . . 7 N CA . 27625 1 26 . 1 1 7 7 ASN CB C 13 38.994 0 . 1 . . . . . 7 N CB . 27625 1 27 . 1 1 7 7 ASN N N 15 120.987 0 . 1 . . . . . 7 N N . 27625 1 28 . 1 1 8 8 SER H H 1 8.155 0 . 1 . . . . . 8 S HN . 27625 1 29 . 1 1 8 8 SER C C 13 174.431 0 . 1 . . . . . 8 S C . 27625 1 30 . 1 1 8 8 SER CA C 13 58.465 0 . 1 . . . . . 8 S CA . 27625 1 31 . 1 1 8 8 SER CB C 13 63.86 0 . 1 . . . . . 8 S CB . 27625 1 32 . 1 1 8 8 SER N N 15 115.639 0 . 1 . . . . . 8 S N . 27625 1 33 . 1 1 9 9 ARG H H 1 8.227 0 . 1 . . . . . 9 R HN . 27625 1 34 . 1 1 9 9 ARG C C 13 176.152 0 . 1 . . . . . 9 R C . 27625 1 35 . 1 1 9 9 ARG CA C 13 56.155 0 . 1 . . . . . 9 R CA . 27625 1 36 . 1 1 9 9 ARG CB C 13 30.71 0 . 1 . . . . . 9 R CB . 27625 1 37 . 1 1 9 9 ARG N N 15 121.727 0 . 1 . . . . . 9 R N . 27625 1 38 . 1 1 10 10 ARG H H 1 8.134 0 . 1 . . . . . 10 R HN . 27625 1 39 . 1 1 10 10 ARG CA C 13 56.058 0 . 1 . . . . . 10 R CA . 27625 1 40 . 1 1 10 10 ARG CB C 13 30.921 0 . 1 . . . . . 10 R CB . 27625 1 41 . 1 1 10 10 ARG N N 15 120.882 0 . 1 . . . . . 10 R N . 27625 1 42 . 1 1 12 12 CYS H H 1 8.326 0 . 1 . . . . . 12 C HN . 27625 1 43 . 1 1 12 12 CYS C C 13 174.838 0 . 1 . . . . . 12 C C . 27625 1 44 . 1 1 12 12 CYS CA C 13 58.447 0 . 1 . . . . . 12 C CA . 27625 1 45 . 1 1 12 12 CYS CB C 13 28.421 0 . 1 . . . . . 12 C CB . 27625 1 46 . 1 1 12 12 CYS N N 15 119.561 0 . 1 . . . . . 12 C N . 27625 1 47 . 1 1 13 13 GLY H H 1 8.447 0 . 1 . . . . . 13 G HN . 27625 1 48 . 1 1 13 13 GLY C C 13 173.675 0 . 1 . . . . . 13 G C . 27625 1 49 . 1 1 13 13 GLY CA C 13 45.057 0 . 1 . . . . . 13 G CA . 27625 1 50 . 1 1 13 13 GLY N N 15 110.33 0 . 1 . . . . . 13 G N . 27625 1 51 . 1 1 14 14 GLN H H 1 8.154 0 . 1 . . . . . 14 Q HN . 27625 1 52 . 1 1 14 14 GLN C C 13 175.774 0 . 1 . . . . . 14 Q C . 27625 1 53 . 1 1 14 14 GLN CA C 13 55.494 0 . 1 . . . . . 14 Q CA . 27625 1 54 . 1 1 14 14 GLN CB C 13 29.897 0 . 1 . . . . . 14 Q CB . 27625 1 55 . 1 1 14 14 GLN N N 15 119.005 0 . 1 . . . . . 14 Q N . 27625 1 56 . 1 1 15 15 LYS H H 1 8.327 0 . 1 . . . . . 15 K HN . 27625 1 57 . 1 1 15 15 LYS C C 13 176.236 0 . 1 . . . . . 15 K C . 27625 1 58 . 1 1 15 15 LYS CA C 13 56.127 0 . 1 . . . . . 15 K CA . 27625 1 59 . 1 1 15 15 LYS CB C 13 33.196 0 . 1 . . . . . 15 K CB . 27625 1 60 . 1 1 15 15 LYS N N 15 122.256 0 . 1 . . . . . 15 K N . 27625 1 61 . 1 1 16 16 LYS H H 1 8.237 0 . 1 . . . . . 16 K HN . 27625 1 62 . 1 1 16 16 LYS C C 13 175.993 0 . 1 . . . . . 16 K C . 27625 1 63 . 1 1 16 16 LYS CA C 13 56.009 0 . 1 . . . . . 16 K CA . 27625 1 64 . 1 1 16 16 LYS N N 15 122.217 0 . 1 . . . . . 16 K N . 27625 1 65 . 1 1 17 17 LYS H H 1 8.246 0 . 1 . . . . . 17 K HN . 27625 1 66 . 1 1 17 17 LYS CA C 13 55.998 0 . 1 . . . . . 17 K CA . 27625 1 67 . 1 1 17 17 LYS CB C 13 33.268 0 . 1 . . . . . 17 K CB . 27625 1 68 . 1 1 17 17 LYS N N 15 122.598 0 . 1 . . . . . 17 K N . 27625 1 69 . 1 1 18 18 LEU H H 1 8.188 0 . 1 . . . . . 18 L HN . 27625 1 70 . 1 1 18 18 LEU C C 13 176.525 0 . 1 . . . . . 18 L C . 27625 1 71 . 1 1 18 18 LEU CA C 13 54.737 0 . 1 . . . . . 18 L CA . 27625 1 72 . 1 1 18 18 LEU CB C 13 42.68 0 . 1 . . . . . 18 L CB . 27625 1 73 . 1 1 18 18 LEU N N 15 123.789 0 . 1 . . . . . 18 L N . 27625 1 74 . 1 1 19 19 VAL H H 1 8.126 0 . 1 . . . . . 19 V HN . 27625 1 75 . 1 1 19 19 VAL C C 13 175.522 0 . 1 . . . . . 19 V C . 27625 1 76 . 1 1 19 19 VAL CA C 13 61.984 0 . 1 . . . . . 19 V CA . 27625 1 77 . 1 1 19 19 VAL CB C 13 32.975 0 . 1 . . . . . 19 V CB . 27625 1 78 . 1 1 19 19 VAL N N 15 122.351 0 . 1 . . . . . 19 V N . 27625 1 79 . 1 1 20 20 ILE H H 1 8.206 0 . 1 . . . . . 20 I HN . 27625 1 80 . 1 1 20 20 ILE C C 13 175.492 0 . 1 . . . . . 20 I C . 27625 1 81 . 1 1 20 20 ILE CA C 13 60.478 0 . 1 . . . . . 20 I CA . 27625 1 82 . 1 1 20 20 ILE CB C 13 38.941 0 . 1 . . . . . 20 I CB . 27625 1 83 . 1 1 20 20 ILE N N 15 124.673 0 . 1 . . . . . 20 I N . 27625 1 84 . 1 1 21 21 ASN H H 1 8.492 0 . 1 . . . . . 21 N HN . 27625 1 85 . 1 1 21 21 ASN C C 13 174.823 0 . 1 . . . . . 21 N C . 27625 1 86 . 1 1 21 21 ASN CA C 13 52.793 0 . 1 . . . . . 21 N CA . 27625 1 87 . 1 1 21 21 ASN CB C 13 39.135 0 . 1 . . . . . 21 N CB . 27625 1 88 . 1 1 21 21 ASN N N 15 122.55 0 . 1 . . . . . 21 N N . 27625 1 89 . 1 1 22 22 SER H H 1 8.289 0 . 1 . . . . . 22 S HN . 27625 1 90 . 1 1 22 22 SER C C 13 174.749 0 . 1 . . . . . 22 S C . 27625 1 91 . 1 1 22 22 SER CA C 13 58.365 0 . 1 . . . . . 22 S CA . 27625 1 92 . 1 1 22 22 SER CB C 13 64.068 0 . 1 . . . . . 22 S CB . 27625 1 93 . 1 1 22 22 SER N N 15 115.876 0 . 1 . . . . . 22 S N . 27625 1 94 . 1 1 23 23 GLY H H 1 8.349 0 . 1 . . . . . 23 G HN . 27625 1 95 . 1 1 23 23 GLY C C 13 173.839 0 . 1 . . . . . 23 G C . 27625 1 96 . 1 1 23 23 GLY CA C 13 45.149 0 . 1 . . . . . 23 G CA . 27625 1 97 . 1 1 23 23 GLY N N 15 109.556 0 . 1 . . . . . 23 G N . 27625 1 98 . 1 1 24 24 ASN H H 1 8.221 0 . 1 . . . . . 24 N HN . 27625 1 99 . 1 1 24 24 ASN C C 13 175.567 0 . 1 . . . . . 24 N C . 27625 1 100 . 1 1 24 24 ASN CA C 13 52.914 0 . 1 . . . . . 24 N CA . 27625 1 101 . 1 1 24 24 ASN CB C 13 39.098 0 . 1 . . . . . 24 N CB . 27625 1 102 . 1 1 24 24 ASN N N 15 117.561 0 . 1 . . . . . 24 N N . 27625 1 103 . 1 1 25 25 GLY H H 1 8.325 0 . 1 . . . . . 25 G HN . 27625 1 104 . 1 1 25 25 GLY C C 13 173.455 0 . 1 . . . . . 25 G C . 27625 1 105 . 1 1 25 25 GLY CA C 13 45.038 0 . 1 . . . . . 25 G CA . 27625 1 106 . 1 1 25 25 GLY N N 15 108.46 0 . 1 . . . . . 25 G N . 27625 1 107 . 1 1 26 26 ALA H H 1 7.992 0 . 1 . . . . . 26 A HN . 27625 1 108 . 1 1 26 26 ALA C C 13 177.601 0 . 1 . . . . . 26 A C . 27625 1 109 . 1 1 26 26 ALA CA C 13 52.068 0 . 1 . . . . . 26 A CA . 27625 1 110 . 1 1 26 26 ALA CB C 13 19.501 0 . 1 . . . . . 26 A CB . 27625 1 111 . 1 1 26 26 ALA N N 15 122.751 0 . 1 . . . . . 26 A N . 27625 1 112 . 1 1 27 27 VAL H H 1 8.049 0 . 1 . . . . . 27 V HN . 27625 1 113 . 1 1 27 27 VAL C C 13 176.089 0 . 1 . . . . . 27 V C . 27625 1 114 . 1 1 27 27 VAL CA C 13 62.245 0 . 1 . . . . . 27 V CA . 27625 1 115 . 1 1 27 27 VAL CB C 13 32.986 0 . 1 . . . . . 27 V CB . 27625 1 116 . 1 1 27 27 VAL N N 15 118.782 0 . 1 . . . . . 27 V N . 27625 1 117 . 1 1 28 28 GLU H H 1 8.401 0 . 1 . . . . . 28 E HN . 27625 1 118 . 1 1 28 28 GLU C C 13 175.707 0 . 1 . . . . . 28 E C . 27625 1 119 . 1 1 28 28 GLU CA C 13 56.269 0 . 1 . . . . . 28 E CA . 27625 1 120 . 1 1 28 28 GLU CB C 13 30.568 0 . 1 . . . . . 28 E CB . 27625 1 121 . 1 1 28 28 GLU N N 15 123.374 0 . 1 . . . . . 28 E N . 27625 1 122 . 1 1 29 29 ASP H H 1 8.224 0 . 1 . . . . . 29 D HN . 27625 1 123 . 1 1 29 29 ASP C C 13 175.67 0 . 1 . . . . . 29 D C . 27625 1 124 . 1 1 29 29 ASP CA C 13 54.001 0 . 1 . . . . . 29 D CA . 27625 1 125 . 1 1 29 29 ASP CB C 13 41.321 0 . 1 . . . . . 29 D CB . 27625 1 126 . 1 1 29 29 ASP N N 15 121.124 0 . 1 . . . . . 29 D N . 27625 1 127 . 1 1 30 30 ARG H H 1 8.068 0 . 1 . . . . . 30 R HN . 27625 1 128 . 1 1 30 30 ARG C C 13 175.771 0 . 1 . . . . . 30 R C . 27625 1 129 . 1 1 30 30 ARG CA C 13 55.584 0 . 1 . . . . . 30 R CA . 27625 1 130 . 1 1 30 30 ARG CB C 13 30.911 0 . 1 . . . . . 30 R CB . 27625 1 131 . 1 1 30 30 ARG N N 15 120.483 0 . 1 . . . . . 30 R N . 27625 1 132 . 1 1 31 31 LYS H H 1 8.281 0 . 1 . . . . . 31 K HN . 27625 1 133 . 1 1 31 31 LYS C C 13 174.311 0 . 1 . . . . . 31 K C . 27625 1 134 . 1 1 31 31 LYS CA C 13 54.043 0 . 1 . . . . . 31 K CA . 27625 1 135 . 1 1 31 31 LYS CB C 13 32.46 0 . 1 . . . . . 31 K CB . 27625 1 136 . 1 1 31 31 LYS N N 15 123.247 0 . 1 . . . . . 31 K N . 27625 1 137 . 1 1 32 32 PRO C C 13 176.712 0 . 1 . . . . . 32 P C . 27625 1 138 . 1 1 32 32 PRO CA C 13 62.929 0 . 1 . . . . . 32 P CA . 27625 1 139 . 1 1 32 32 PRO CB C 13 32.317 0 . 1 . . . . . 32 P CB . 27625 1 140 . 1 1 33 33 SER H H 1 8.383 0 . 1 . . . . . 33 S HN . 27625 1 141 . 1 1 33 33 SER C C 13 174.915 0 . 1 . . . . . 33 S C . 27625 1 142 . 1 1 33 33 SER CA C 13 58.264 0 . 1 . . . . . 33 S CA . 27625 1 143 . 1 1 33 33 SER CB C 13 64.224 0 . 1 . . . . . 33 S CB . 27625 1 144 . 1 1 33 33 SER N N 15 115.487 0 . 1 . . . . . 33 S N . 27625 1 145 . 1 1 34 34 GLY H H 1 8.317 0 . 1 . . . . . 34 G HN . 27625 1 146 . 1 1 34 34 GLY C C 13 173.994 0 . 1 . . . . . 34 G C . 27625 1 147 . 1 1 34 34 GLY CA C 13 45.048 0 . 1 . . . . . 34 G CA . 27625 1 148 . 1 1 34 34 GLY N N 15 109.611 0 . 1 . . . . . 34 G N . 27625 1 149 . 1 1 35 35 LEU H H 1 8.056 0 . 1 . . . . . 35 L HN . 27625 1 150 . 1 1 35 35 LEU C C 13 177.147 0 . 1 . . . . . 35 L C . 27625 1 151 . 1 1 35 35 LEU CA C 13 55.054 0 . 1 . . . . . 35 L CA . 27625 1 152 . 1 1 35 35 LEU CB C 13 42.493 0 . 1 . . . . . 35 L CB . 27625 1 153 . 1 1 35 35 LEU N N 15 120.48 0 . 1 . . . . . 35 L N . 27625 1 154 . 1 1 36 36 ASN H H 1 8.423 0 . 1 . . . . . 36 N HN . 27625 1 155 . 1 1 36 36 ASN C C 13 175.442 0 . 1 . . . . . 36 N C . 27625 1 156 . 1 1 36 36 ASN CA C 13 53.076 0 . 1 . . . . . 36 N CA . 27625 1 157 . 1 1 36 36 ASN CB C 13 39.062 0 . 1 . . . . . 36 N CB . 27625 1 158 . 1 1 36 36 ASN N N 15 118.003 0 . 1 . . . . . 36 N N . 27625 1 159 . 1 1 37 37 GLY H H 1 8.210 0 . 1 . . . . . 37 G HN . 27625 1 160 . 1 1 37 37 GLY C C 13 174.11 0 . 1 . . . . . 37 G C . 27625 1 161 . 1 1 37 37 GLY CA C 13 45.248 0 . 1 . . . . . 37 G CA . 27625 1 162 . 1 1 37 37 GLY N N 15 108.05 0 . 1 . . . . . 37 G N . 27625 1 163 . 1 1 38 38 GLU H H 1 8.174 0 . 1 . . . . . 38 E HN . 27625 1 164 . 1 1 38 38 GLU C C 13 176.406 0 . 1 . . . . . 38 E C . 27625 1 165 . 1 1 38 38 GLU CA C 13 56.472 0 . 1 . . . . . 38 E CA . 27625 1 166 . 1 1 38 38 GLU CB C 13 30.391 0 . 1 . . . . . 38 E CB . 27625 1 167 . 1 1 38 38 GLU N N 15 119.792 0 . 1 . . . . . 38 E N . 27625 1 168 . 1 1 39 39 ALA H H 1 8.243 0 . 1 . . . . . 39 A HN . 27625 1 169 . 1 1 39 39 ALA C C 13 177.824 0 . 1 . . . . . 39 A C . 27625 1 170 . 1 1 39 39 ALA CA C 13 52.554 0 . 1 . . . . . 39 A CA . 27625 1 171 . 1 1 39 39 ALA CB C 13 19.277 0 . 1 . . . . . 39 A CB . 27625 1 172 . 1 1 39 39 ALA N N 15 123.706 0 . 1 . . . . . 39 A N . 27625 1 173 . 1 1 40 40 SER H H 1 8.115 0 . 1 . . . . . 40 S HN . 27625 1 174 . 1 1 40 40 SER C C 13 174.592 0 . 1 . . . . . 40 S C . 27625 1 175 . 1 1 40 40 SER CA C 13 58.315 0 . 1 . . . . . 40 S CA . 27625 1 176 . 1 1 40 40 SER CB C 13 63.844 0 . 1 . . . . . 40 S CB . 27625 1 177 . 1 1 40 40 SER N N 15 113.779 0 . 1 . . . . . 40 S N . 27625 1 178 . 1 1 41 41 LYS H H 1 8.156 0 . 1 . . . . . 41 K HN . 27625 1 179 . 1 1 41 41 LYS C C 13 176.6 0 . 1 . . . . . 41 K C . 27625 1 180 . 1 1 41 41 LYS CA C 13 56.236 0 . 1 . . . . . 41 K CA . 27625 1 181 . 1 1 41 41 LYS CB C 13 33.139 0 . 1 . . . . . 41 K CB . 27625 1 182 . 1 1 41 41 LYS N N 15 122.136 0 . 1 . . . . . 41 K N . 27625 1 183 . 1 1 42 42 SER H H 1 8.152 0 . 1 . . . . . 42 S HN . 27625 1 184 . 1 1 42 42 SER C C 13 174.586 0 . 1 . . . . . 42 S C . 27625 1 185 . 1 1 42 42 SER CA C 13 58.454 0 . 1 . . . . . 42 S CA . 27625 1 186 . 1 1 42 42 SER CB C 13 63.804 0 . 1 . . . . . 42 S CB . 27625 1 187 . 1 1 42 42 SER N N 15 115.581 0 . 1 . . . . . 42 S N . 27625 1 188 . 1 1 43 43 GLN H H 1 8.305 0 . 1 . . . . . 43 Q HN . 27625 1 189 . 1 1 43 43 GLN C C 13 175.762 0 . 1 . . . . . 43 Q C . 27625 1 190 . 1 1 43 43 GLN CA C 13 55.799 0 . 1 . . . . . 43 Q CA . 27625 1 191 . 1 1 43 43 GLN CB C 13 29.52 0 . 1 . . . . . 43 Q CB . 27625 1 192 . 1 1 43 43 GLN N N 15 121.067 0 . 1 . . . . . 43 Q N . 27625 1 193 . 1 1 44 44 GLU H H 1 8.217 0 . 1 . . . . . 44 E HN . 27625 1 194 . 1 1 44 44 GLU C C 13 176.248 0 . 1 . . . . . 44 E C . 27625 1 195 . 1 1 44 44 GLU CA C 13 56.536 0 . 1 . . . . . 44 E CA . 27625 1 196 . 1 1 44 44 GLU CB C 13 30.424 0 . 1 . . . . . 44 E CB . 27625 1 197 . 1 1 44 44 GLU N N 15 120.531 0 . 1 . . . . . 44 E N . 27625 1 198 . 1 1 45 45 MET H H 1 8.193 0 . 1 . . . . . 45 M HN . 27625 1 199 . 1 1 45 45 MET C C 13 173.495 0 . 1 . . . . . 45 M C . 27625 1 200 . 1 1 45 45 MET CA C 13 55.23 0 . 1 . . . . . 45 M CA . 27625 1 201 . 1 1 45 45 MET CB C 13 32.998 0 . 1 . . . . . 45 M CB . 27625 1 202 . 1 1 45 45 MET N N 15 120.183 0 . 1 . . . . . 45 M N . 27625 1 203 . 1 1 46 46 VAL H H 1 7.892 0 . 1 . . . . . 46 V HN . 27625 1 204 . 1 1 46 46 VAL C C 13 175.465 0 . 1 . . . . . 46 V C . 27625 1 205 . 1 1 46 46 VAL CA C 13 62.362 0 . 1 . . . . . 46 V CA . 27625 1 206 . 1 1 46 46 VAL CB C 13 32.897 0 . 1 . . . . . 46 V CB . 27625 1 207 . 1 1 46 46 VAL N N 15 120.15 0 . 1 . . . . . 46 V N . 27625 1 208 . 1 1 47 47 HIS H H 1 8.344 0 . 1 . . . . . 47 H HN . 27625 1 209 . 1 1 47 47 HIS C C 13 174.203 0 . 1 . . . . . 47 H C . 27625 1 210 . 1 1 47 47 HIS CA C 13 55.148 0 . 1 . . . . . 47 H CA . 27625 1 211 . 1 1 47 47 HIS CB C 13 29.949 0 . 1 . . . . . 47 H CB . 27625 1 212 . 1 1 47 47 HIS N N 15 121.691 0 . 1 . . . . . 47 H N . 27625 1 213 . 1 1 48 48 LEU H H 1 8.132 0 . 1 . . . . . 48 L HN . 27625 1 214 . 1 1 48 48 LEU C C 13 176.713 0 . 1 . . . . . 48 L C . 27625 1 215 . 1 1 48 48 LEU CA C 13 54.878 0 . 1 . . . . . 48 L CA . 27625 1 216 . 1 1 48 48 LEU CB C 13 42.581 0 . 1 . . . . . 48 L CB . 27625 1 217 . 1 1 48 48 LEU N N 15 123.364 0 . 1 . . . . . 48 L N . 27625 1 218 . 1 1 49 49 VAL H H 1 8.017 0 . 1 . . . . . 49 V HN . 27625 1 219 . 1 1 49 49 VAL C C 13 175.399 0 . 1 . . . . . 49 V C . 27625 1 220 . 1 1 49 49 VAL CA C 13 62.004 0 . 1 . . . . . 49 V CA . 27625 1 221 . 1 1 49 49 VAL CB C 13 33.062 0 . 1 . . . . . 49 V CB . 27625 1 222 . 1 1 49 49 VAL N N 15 120.179 0 . 1 . . . . . 49 V N . 27625 1 223 . 1 1 50 50 ASN H H 1 8.392 0 . 1 . . . . . 50 N HN . 27625 1 224 . 1 1 50 50 ASN C C 13 174.827 0 . 1 . . . . . 50 N C . 27625 1 225 . 1 1 50 50 ASN CA C 13 52.813 0 . 1 . . . . . 50 N CA . 27625 1 226 . 1 1 50 50 ASN CB C 13 39.144 0 . 1 . . . . . 50 N CB . 27625 1 227 . 1 1 50 50 ASN N N 15 121.822 0 . 1 . . . . . 50 N N . 27625 1 228 . 1 1 51 51 LYS H H 1 8.272 0 . 1 . . . . . 51 K HN . 27625 1 229 . 1 1 51 51 LYS C C 13 176.321 0 . 1 . . . . . 51 K C . 27625 1 230 . 1 1 51 51 LYS CA C 13 56.343 0 . 1 . . . . . 51 K CA . 27625 1 231 . 1 1 51 51 LYS CB C 13 33.198 0 . 1 . . . . . 51 K CB . 27625 1 232 . 1 1 51 51 LYS N N 15 121.588 0 . 1 . . . . . 51 K N . 27625 1 233 . 1 1 52 52 GLU H H 1 8.377 0 . 1 . . . . . 52 E HN . 27625 1 234 . 1 1 52 52 GLU C C 13 176.379 0 . 1 . . . . . 52 E C . 27625 1 235 . 1 1 52 52 GLU CA C 13 56.525 0 . 1 . . . . . 52 E CA . 27625 1 236 . 1 1 52 52 GLU CB C 13 30.279 0 . 1 . . . . . 52 E CB . 27625 1 237 . 1 1 52 52 GLU N N 15 120.736 0 . 1 . . . . . 52 E N . 27625 1 238 . 1 1 53 53 SER H H 1 8.193 0 . 1 . . . . . 53 S HN . 27625 1 239 . 1 1 53 53 SER C C 13 174.319 0 . 1 . . . . . 53 S C . 27625 1 240 . 1 1 53 53 SER CA C 13 58.096 0 . 1 . . . . . 53 S CA . 27625 1 241 . 1 1 53 53 SER CB C 13 64.041 0 . 1 . . . . . 53 S CB . 27625 1 242 . 1 1 53 53 SER N N 15 115.471 0 . 1 . . . . . 53 S N . 27625 1 243 . 1 1 54 54 SER H H 1 8.244 0 . 1 . . . . . 54 S HN . 27625 1 244 . 1 1 54 54 SER C C 13 174.111 0 . 1 . . . . . 54 S C . 27625 1 245 . 1 1 54 54 SER CA C 13 58.135 0 . 1 . . . . . 54 S CA . 27625 1 246 . 1 1 54 54 SER CB C 13 64.039 0 . 1 . . . . . 54 S CB . 27625 1 247 . 1 1 54 54 SER N N 15 116.797 0 . 1 . . . . . 54 S N . 27625 1 248 . 1 1 55 55 GLU H H 1 8.265 0 . 1 . . . . . 55 E HN . 27625 1 249 . 1 1 55 55 GLU C C 13 176.08 0 . 1 . . . . . 55 E C . 27625 1 250 . 1 1 55 55 GLU CA C 13 56.187 0 . 1 . . . . . 55 E CA . 27625 1 251 . 1 1 55 55 GLU CB C 13 30.61 0 . 1 . . . . . 55 E CB . 27625 1 252 . 1 1 55 55 GLU N N 15 121.372 0 . 1 . . . . . 55 E N . 27625 1 253 . 1 1 56 56 THR H H 1 8.125 0 . 1 . . . . . 56 T HN . 27625 1 254 . 1 1 56 56 THR C C 13 172.702 0 . 1 . . . . . 56 T C . 27625 1 255 . 1 1 56 56 THR CA C 13 59.362 0 . 1 . . . . . 56 T CA . 27625 1 256 . 1 1 56 56 THR CB C 13 69.784 0 . 1 . . . . . 56 T CB . 27625 1 257 . 1 1 56 56 THR N N 15 116.22 0 . 1 . . . . . 56 T N . 27625 1 258 . 1 1 57 57 PRO C C 13 176.465 0 . 1 . . . . . 57 P C . 27625 1 259 . 1 1 57 57 PRO CA C 13 63.176 0 . 1 . . . . . 57 P CA . 27625 1 260 . 1 1 57 57 PRO CB C 13 32.368 0 . 1 . . . . . 57 P CB . 27625 1 261 . 1 1 58 58 ASP H H 1 8.247 0 . 1 . . . . . 58 D HN . 27625 1 262 . 1 1 58 58 ASP C C 13 176.115 0 . 1 . . . . . 58 D C . 27625 1 263 . 1 1 58 58 ASP CA C 13 54.356 0 . 1 . . . . . 58 D CA . 27625 1 264 . 1 1 58 58 ASP CB C 13 41.215 0 . 1 . . . . . 58 D CB . 27625 1 265 . 1 1 58 58 ASP N N 15 118.942 0 . 1 . . . . . 58 D N . 27625 1 266 . 1 1 59 59 GLN H H 1 8.067 0 . 1 . . . . . 59 Q HN . 27625 1 267 . 1 1 59 59 GLN C C 13 175.357 0 . 1 . . . . . 59 Q C . 27625 1 268 . 1 1 59 59 GLN CA C 13 55.8 0 . 1 . . . . . 59 Q CA . 27625 1 269 . 1 1 59 59 GLN CB C 13 29.529 0 . 1 . . . . . 59 Q CB . 27625 1 270 . 1 1 59 59 GLN N N 15 118.964 0 . 1 . . . . . 59 Q N . 27625 1 271 . 1 1 60 60 PHE H H 1 8.090 0 . 1 . . . . . 60 F HN . 27625 1 272 . 1 1 60 60 PHE C C 13 175.369 0 . 1 . . . . . 60 F C . 27625 1 273 . 1 1 60 60 PHE CA C 13 57.482 0 . 1 . . . . . 60 F CA . 27625 1 274 . 1 1 60 60 PHE CB C 13 39.549 0 . 1 . . . . . 60 F CB . 27625 1 275 . 1 1 60 60 PHE N N 15 119.315 0 . 1 . . . . . 60 F N . 27625 1 276 . 1 1 61 61 MET H H 1 8.021 0 . 1 . . . . . 61 M HN . 27625 1 277 . 1 1 61 61 MET C C 13 175.895 0 . 1 . . . . . 61 M C . 27625 1 278 . 1 1 61 61 MET CA C 13 55.229 0 . 1 . . . . . 61 M CA . 27625 1 279 . 1 1 61 61 MET CB C 13 33.525 0 . 1 . . . . . 61 M CB . 27625 1 280 . 1 1 61 61 MET N N 15 120.629 0 . 1 . . . . . 61 M N . 27625 1 281 . 1 1 62 62 THR H H 1 8.121 0 . 1 . . . . . 62 T HN . 27625 1 282 . 1 1 62 62 THR C C 13 174.265 0 . 1 . . . . . 62 T C . 27625 1 283 . 1 1 62 62 THR CA C 13 61.464 0 . 1 . . . . . 62 T CA . 27625 1 284 . 1 1 62 62 THR CB C 13 70.281 0 . 1 . . . . . 62 T CB . 27625 1 285 . 1 1 62 62 THR N N 15 114.185 0 . 1 . . . . . 62 T N . 27625 1 286 . 1 1 63 63 ALA H H 1 8.342 0 . 1 . . . . . 63 A HN . 27625 1 287 . 1 1 63 63 ALA C C 13 177.661 0 . 1 . . . . . 63 A C . 27625 1 288 . 1 1 63 63 ALA CA C 13 52.827 0 . 1 . . . . . 63 A CA . 27625 1 289 . 1 1 63 63 ALA CB C 13 19.275 0 . 1 . . . . . 63 A CB . 27625 1 290 . 1 1 63 63 ALA N N 15 124.988 0 . 1 . . . . . 63 A N . 27625 1 291 . 1 1 64 64 ASP H H 1 8.175 0 . 1 . . . . . 64 D HN . 27625 1 292 . 1 1 64 64 ASP C C 13 176.65 0 . 1 . . . . . 64 D C . 27625 1 293 . 1 1 64 64 ASP CA C 13 54.67 0 . 1 . . . . . 64 D CA . 27625 1 294 . 1 1 64 64 ASP CB C 13 41.259 0 . 1 . . . . . 64 D CB . 27625 1 295 . 1 1 64 64 ASP N N 15 118.251 0 . 1 . . . . . 64 D N . 27625 1 296 . 1 1 65 65 GLU H H 1 8.264 0 . 1 . . . . . 65 E HN . 27625 1 297 . 1 1 65 65 GLU C C 13 177.201 0 . 1 . . . . . 65 E C . 27625 1 298 . 1 1 65 65 GLU CA C 13 57.232 0 . 1 . . . . . 65 E CA . 27625 1 299 . 1 1 65 65 GLU CB C 13 30.247 0 . 1 . . . . . 65 E CB . 27625 1 300 . 1 1 65 65 GLU N N 15 120.555 0 . 1 . . . . . 65 E N . 27625 1 301 . 1 1 66 66 THR H H 1 8.100 0 . 1 . . . . . 66 T HN . 27625 1 302 . 1 1 66 66 THR C C 13 175.019 0 . 1 . . . . . 66 T C . 27625 1 303 . 1 1 66 66 THR CA C 13 63.147 0 . 1 . . . . . 66 T CA . 27625 1 304 . 1 1 66 66 THR CB C 13 69.575 0 . 1 . . . . . 66 T CB . 27625 1 305 . 1 1 66 66 THR N N 15 113.284 0 . 1 . . . . . 66 T N . 27625 1 306 . 1 1 67 67 ARG H H 1 7.922 0 . 1 . . . . . 67 R HN . 27625 1 307 . 1 1 67 67 ARG C C 13 176.018 0 . 1 . . . . . 67 R C . 27625 1 308 . 1 1 67 67 ARG CA C 13 56.529 0 . 1 . . . . . 67 R CA . 27625 1 309 . 1 1 67 67 ARG CB C 13 30.731 0 . 1 . . . . . 67 R CB . 27625 1 310 . 1 1 67 67 ARG N N 15 121.418 0 . 1 . . . . . 67 R N . 27625 1 311 . 1 1 68 68 ASN H H 1 8.140 0 . 1 . . . . . 68 N HN . 27625 1 312 . 1 1 68 68 ASN C C 13 175.258 0 . 1 . . . . . 68 N C . 27625 1 313 . 1 1 68 68 ASN CA C 13 53.233 0 . 1 . . . . . 68 N CA . 27625 1 314 . 1 1 68 68 ASN CB C 13 38.774 0 . 1 . . . . . 68 N CB . 27625 1 315 . 1 1 68 68 ASN N N 15 117.813 0 . 1 . . . . . 68 N N . 27625 1 316 . 1 1 69 69 LEU H H 1 7.992 0 . 1 . . . . . 69 L HN . 27625 1 317 . 1 1 69 69 LEU C C 13 177.243 0 . 1 . . . . . 69 L C . 27625 1 318 . 1 1 69 69 LEU CA C 13 55.266 0 . 1 . . . . . 69 L CA . 27625 1 319 . 1 1 69 69 LEU CB C 13 42.31 0 . 1 . . . . . 69 L CB . 27625 1 320 . 1 1 69 69 LEU N N 15 121.084 0 . 1 . . . . . 69 L N . 27625 1 321 . 1 1 70 70 GLN H H 1 8.099 0 . 1 . . . . . 70 Q HN . 27625 1 322 . 1 1 70 70 GLN C C 13 175.488 0 . 1 . . . . . 70 Q C . 27625 1 323 . 1 1 70 70 GLN CA C 13 55.749 0 . 1 . . . . . 70 Q CA . 27625 1 324 . 1 1 70 70 GLN CB C 13 29.511 0 . 1 . . . . . 70 Q CB . 27625 1 325 . 1 1 70 70 GLN N N 15 118.473 0 . 1 . . . . . 70 Q N . 27625 1 326 . 1 1 71 71 ASN H H 1 8.190 0 . 1 . . . . . 71 N HN . 27625 1 327 . 1 1 71 71 ASN C C 13 175.034 0 . 1 . . . . . 71 N C . 27625 1 328 . 1 1 71 71 ASN CA C 13 53.106 0 . 1 . . . . . 71 N CA . 27625 1 329 . 1 1 71 71 ASN CB C 13 38.973 0 . 1 . . . . . 71 N CB . 27625 1 330 . 1 1 71 71 ASN N N 15 118.368 0 . 1 . . . . . 71 N N . 27625 1 331 . 1 1 72 72 VAL H H 1 7.900 0 . 1 . . . . . 72 V HN . 27625 1 332 . 1 1 72 72 VAL C C 13 175.468 0 . 1 . . . . . 72 V C . 27625 1 333 . 1 1 72 72 VAL CA C 13 62.276 0 . 1 . . . . . 72 V CA . 27625 1 334 . 1 1 72 72 VAL CB C 13 32.958 0 . 1 . . . . . 72 V CB . 27625 1 335 . 1 1 72 72 VAL N N 15 118.8 0 . 1 . . . . . 72 V N . 27625 1 336 . 1 1 73 73 ASP H H 1 8.237 0 . 1 . . . . . 73 D HN . 27625 1 337 . 1 1 73 73 ASP C C 13 175.89 0 . 1 . . . . . 73 D C . 27625 1 338 . 1 1 73 73 ASP CA C 13 54.179 0 . 1 . . . . . 73 D CA . 27625 1 339 . 1 1 73 73 ASP CB C 13 41.251 0 . 1 . . . . . 73 D CB . 27625 1 340 . 1 1 73 73 ASP N N 15 122.253 0 . 1 . . . . . 73 D N . 27625 1 341 . 1 1 74 74 MET H H 1 8.079 0 . 1 . . . . . 74 M HN . 27625 1 342 . 1 1 74 74 MET C C 13 175.72 0 . 1 . . . . . 74 M C . 27625 1 343 . 1 1 74 74 MET CA C 13 55.204 0 . 1 . . . . . 74 M CA . 27625 1 344 . 1 1 74 74 MET CB C 13 32.954 0 . 1 . . . . . 74 M CB . 27625 1 345 . 1 1 74 74 MET N N 15 120.179 0 . 1 . . . . . 74 M N . 27625 1 346 . 1 1 75 75 LYS H H 1 8.207 0 . 1 . . . . . 75 K HN . 27625 1 347 . 1 1 75 75 LYS C C 13 176.025 0 . 1 . . . . . 75 K C . 27625 1 348 . 1 1 75 75 LYS CA C 13 56.032 0 . 1 . . . . . 75 K CA . 27625 1 349 . 1 1 75 75 LYS CB C 13 32.877 0 . 1 . . . . . 75 K CB . 27625 1 350 . 1 1 75 75 LYS N N 15 121.555 0 . 1 . . . . . 75 K N . 27625 1 351 . 1 1 76 76 ILE H H 1 8.013 0 . 1 . . . . . 76 I HN . 27625 1 352 . 1 1 76 76 ILE C C 13 176.421 0 . 1 . . . . . 76 I C . 27625 1 353 . 1 1 76 76 ILE CA C 13 60.859 0 . 1 . . . . . 76 I CA . 27625 1 354 . 1 1 76 76 ILE CB C 13 38.868 0 . 1 . . . . . 76 I CB . 27625 1 355 . 1 1 76 76 ILE N N 15 121.247 0 . 1 . . . . . 76 I N . 27625 1 356 . 1 1 77 77 GLY H H 1 8.365 0 . 1 . . . . . 77 G HN . 27625 1 357 . 1 1 77 77 GLY C C 13 172.865 0 . 1 . . . . . 77 G C . 27625 1 358 . 1 1 77 77 GLY CA C 13 45.005 0 . 1 . . . . . 77 G CA . 27625 1 359 . 1 1 77 77 GLY N N 15 112.713 0 . 1 . . . . . 77 G N . 27625 1 360 . 1 1 78 78 VAL H H 1 7.443 0 . 1 . . . . . 78 V HN . 27625 1 361 . 1 1 78 78 VAL C C 13 175.971 0 . 1 . . . . . 78 V C . 27625 1 362 . 1 1 78 78 VAL CA C 13 63.165 0 . 1 . . . . . 78 V CA . 27625 1 363 . 1 1 78 78 VAL CB C 13 33.274 0 . 1 . . . . . 78 V CB . 27625 1 364 . 1 1 78 78 VAL N N 15 121.606 0 . 1 . . . . . 78 V N . 27625 1 stop_ save_