################################### # 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 25838 _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' . . . 25838 1 2 '3D HNCACB' . . . 25838 1 3 '3D HNCA' . . . 25838 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.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 GLU H H 1 8.690 0.020 . 1 . . . . 3 GLU H . 25838 1 2 . 1 1 3 3 GLU CA C 13 57.254 0.3 . 1 . . . . 3 GLU CA . 25838 1 3 . 1 1 3 3 GLU CB C 13 29.548 0.3 . 1 . . . . 3 GLU CB . 25838 1 4 . 1 1 3 3 GLU N N 15 122.011 0.3 . 1 . . . . 3 GLU N . 25838 1 5 . 1 1 4 4 ASN H H 1 8.453 0.020 . 1 . . . . 4 ASN H . 25838 1 6 . 1 1 4 4 ASN HA H 1 4.655 0.020 . 1 . . . . 4 ASN HA . 25838 1 7 . 1 1 4 4 ASN CA C 13 53.611 0.3 . 1 . . . . 4 ASN CA . 25838 1 8 . 1 1 4 4 ASN CB C 13 38.624 0.3 . 1 . . . . 4 ASN CB . 25838 1 9 . 1 1 4 4 ASN N N 15 118.738 0.3 . 1 . . . . 4 ASN N . 25838 1 10 . 1 1 5 5 ALA H H 1 8.112 0.020 . 1 . . . . 5 ALA H . 25838 1 11 . 1 1 5 5 ALA CA C 13 53.074 0.3 . 1 . . . . 5 ALA CA . 25838 1 12 . 1 1 5 5 ALA CB C 13 18.860 0.3 . 1 . . . . 5 ALA CB . 25838 1 13 . 1 1 5 5 ALA N N 15 123.902 0.3 . 1 . . . . 5 ALA N . 25838 1 14 . 1 1 6 6 SER H H 1 8.214 0.020 . 1 . . . . 6 SER H . 25838 1 15 . 1 1 6 6 SER HA H 1 4.336 0.020 . 1 . . . . 6 SER HA . 25838 1 16 . 1 1 6 6 SER CA C 13 58.687 0.3 . 1 . . . . 6 SER CA . 25838 1 17 . 1 1 6 6 SER CB C 13 63.344 0.3 . 1 . . . . 6 SER CB . 25838 1 18 . 1 1 6 6 SER N N 15 113.998 0.3 . 1 . . . . 6 SER N . 25838 1 19 . 1 1 7 7 LYS H H 1 8.120 0.020 . 1 . . . . 7 LYS H . 25838 1 20 . 1 1 7 7 LYS CA C 13 56.537 0.3 . 1 . . . . 7 LYS CA . 25838 1 21 . 1 1 7 7 LYS CB C 13 32.653 0.3 . 1 . . . . 7 LYS CB . 25838 1 22 . 1 1 7 7 LYS N N 15 122.798 0.3 . 1 . . . . 7 LYS N . 25838 1 23 . 1 1 8 8 ILE H H 1 7.995 0.020 . 1 . . . . 8 ILE H . 25838 1 24 . 1 1 8 8 ILE CA C 13 61.254 0.3 . 1 . . . . 8 ILE CA . 25838 1 25 . 1 1 8 8 ILE CB C 13 38.146 0.3 . 1 . . . . 8 ILE CB . 25838 1 26 . 1 1 8 8 ILE N N 15 121.484 0.3 . 1 . . . . 8 ILE N . 25838 1 27 . 1 1 9 9 ILE H H 1 8.208 0.020 . 1 . . . . 9 ILE H . 25838 1 28 . 1 1 9 9 ILE CA C 13 61.135 0.3 . 1 . . . . 9 ILE CA . 25838 1 29 . 1 1 9 9 ILE CB C 13 38.206 0.3 . 1 . . . . 9 ILE CB . 25838 1 30 . 1 1 9 9 ILE N N 15 125.121 0.3 . 1 . . . . 9 ILE N . 25838 1 31 . 1 1 11 11 ALA H H 1 8.338 0.020 . 1 . . . . 11 ALA H . 25838 1 32 . 1 1 11 11 ALA CA C 13 52.775 0.3 . 1 . . . . 11 ALA CA . 25838 1 33 . 1 1 11 11 ALA CB C 13 18.920 0.3 . 1 . . . . 11 ALA CB . 25838 1 34 . 1 1 11 11 ALA N N 15 126.224 0.3 . 1 . . . . 11 ALA N . 25838 1 35 . 1 1 12 12 GLY H H 1 8.320 0.020 . 1 . . . . 12 GLY H . 25838 1 36 . 1 1 12 12 GLY HA2 H 1 3.905 0.020 . 1 . . . . 12 GLY HA2 . 25838 1 37 . 1 1 12 12 GLY HA3 H 1 3.905 0.020 . 1 . . . . 12 GLY HA3 . 25838 1 38 . 1 1 12 12 GLY CA C 13 45.311 0.3 . 1 . . . . 12 GLY CA . 25838 1 39 . 1 1 12 12 GLY N N 15 107.631 0.3 . 1 . . . . 12 GLY N . 25838 1 40 . 1 1 13 13 ARG H H 1 8.091 0.020 . 1 . . . . 13 ARG H . 25838 1 41 . 1 1 13 13 ARG CA C 13 55.880 0.3 . 1 . . . . 13 ARG CA . 25838 1 42 . 1 1 13 13 ARG CB C 13 30.563 0.3 . 1 . . . . 13 ARG CB . 25838 1 43 . 1 1 13 13 ARG N N 15 120.520 0.3 . 1 . . . . 13 ARG N . 25838 1 44 . 1 1 15 15 LYS H H 1 8.586 0.020 . 1 . . . . 15 LYS H . 25838 1 45 . 1 1 15 15 LYS HA H 1 4.446 0.020 . 1 . . . . 15 LYS HA . 25838 1 46 . 1 1 15 15 LYS CA C 13 55.522 0.3 . 1 . . . . 15 LYS CA . 25838 1 47 . 1 1 15 15 LYS CB C 13 32.414 0.3 . 1 . . . . 15 LYS CB . 25838 1 48 . 1 1 15 15 LYS N N 15 119.664 0.3 . 1 . . . . 15 LYS N . 25838 1 49 . 1 1 18 18 ILE H H 1 8.135 0.020 . 1 . . . . 18 ILE H . 25838 1 50 . 1 1 18 18 ILE CA C 13 61.075 0.3 . 1 . . . . 18 ILE CA . 25838 1 51 . 1 1 18 18 ILE CB C 13 38.684 0.3 . 1 . . . . 18 ILE CB . 25838 1 52 . 1 1 18 18 ILE N N 15 122.270 0.3 . 1 . . . . 18 ILE N . 25838 1 53 . 1 1 19 19 ALA H H 1 8.317 0.020 . 1 . . . . 19 ALA H . 25838 1 54 . 1 1 19 19 ALA CA C 13 52.238 0.3 . 1 . . . . 19 ALA CA . 25838 1 55 . 1 1 19 19 ALA CB C 13 19.158 0.3 . 1 . . . . 19 ALA CB . 25838 1 56 . 1 1 19 19 ALA N N 15 127.736 0.3 . 1 . . . . 19 ALA N . 25838 1 57 . 1 1 20 20 GLN H H 1 8.339 0.020 . 1 . . . . 20 GLN H . 25838 1 58 . 1 1 20 20 GLN CA C 13 53.253 0.3 . 1 . . . . 20 GLN CA . 25838 1 59 . 1 1 20 20 GLN CB C 13 28.831 0.3 . 1 . . . . 20 GLN CB . 25838 1 60 . 1 1 20 20 GLN N N 15 120.840 0.3 . 1 . . . . 20 GLN N . 25838 1 61 . 1 1 22 22 ASP H H 1 8.464 0.020 . 1 . . . . 22 ASP H . 25838 1 62 . 1 1 22 22 ASP HA H 1 4.516 0.020 . 1 . . . . 22 ASP HA . 25838 1 63 . 1 1 22 22 ASP CA C 13 54.149 0.3 . 1 . . . . 22 ASP CA . 25838 1 64 . 1 1 22 22 ASP CB C 13 40.833 0.3 . 1 . . . . 22 ASP CB . 25838 1 65 . 1 1 22 22 ASP N N 15 120.366 0.3 . 1 . . . . 22 ASP N . 25838 1 66 . 1 1 23 23 ASP H H 1 8.188 0.020 . 1 . . . . 23 ASP H . 25838 1 67 . 1 1 23 23 ASP CA C 13 54.208 0.3 . 1 . . . . 23 ASP CA . 25838 1 68 . 1 1 23 23 ASP CB C 13 41.012 0.3 . 1 . . . . 23 ASP CB . 25838 1 69 . 1 1 23 23 ASP N N 15 121.032 0.3 . 1 . . . . 23 ASP N . 25838 1 70 . 1 1 24 24 ALA H H 1 8.382 0.020 . 1 . . . . 24 ALA H . 25838 1 71 . 1 1 24 24 ALA CA C 13 53.731 0.3 . 1 . . . . 24 ALA CA . 25838 1 72 . 1 1 24 24 ALA CB C 13 18.740 0.3 . 1 . . . . 24 ALA CB . 25838 1 73 . 1 1 24 24 ALA N N 15 124.545 0.3 . 1 . . . . 24 ALA N . 25838 1 74 . 1 1 25 25 GLY H H 1 8.438 0.020 . 1 . . . . 25 GLY H . 25838 1 75 . 1 1 25 25 GLY HA2 H 1 3.947 0.020 . 1 . . . . 25 GLY HA2 . 25838 1 76 . 1 1 25 25 GLY HA3 H 1 3.947 0.020 . 1 . . . . 25 GLY HA3 . 25838 1 77 . 1 1 25 25 GLY CA C 13 45.909 0.3 . 1 . . . . 25 GLY CA . 25838 1 78 . 1 1 25 25 GLY N N 15 107.288 0.3 . 1 . . . . 25 GLY N . 25838 1 79 . 1 1 26 26 GLU H H 1 8.245 0.020 . 1 . . . . 26 GLU H . 25838 1 80 . 1 1 26 26 GLU CA C 13 57.910 0.3 . 1 . . . . 26 GLU CA . 25838 1 81 . 1 1 26 26 GLU CB C 13 29.548 0.3 . 1 . . . . 26 GLU CB . 25838 1 82 . 1 1 26 26 GLU N N 15 122.069 0.3 . 1 . . . . 26 GLU N . 25838 1 83 . 1 1 27 27 ARG H H 1 8.279 0.020 . 1 . . . . 27 ARG H . 25838 1 84 . 1 1 27 27 ARG HA H 1 4.058 0.020 . 1 . . . . 27 ARG HA . 25838 1 85 . 1 1 27 27 ARG CA C 13 58.089 0.3 . 1 . . . . 27 ARG CA . 25838 1 86 . 1 1 27 27 ARG CB C 13 29.727 0.3 . 1 . . . . 27 ARG CB . 25838 1 87 . 1 1 27 27 ARG N N 15 120.196 0.3 . 1 . . . . 27 ARG N . 25838 1 88 . 1 1 28 28 PHE H H 1 8.094 0.020 . 1 . . . . 28 PHE H . 25838 1 89 . 1 1 28 28 PHE HA H 1 4.405 0.020 . 1 . . . . 28 PHE HA . 25838 1 90 . 1 1 28 28 PHE CA C 13 59.343 0.3 . 1 . . . . 28 PHE CA . 25838 1 91 . 1 1 28 28 PHE CB C 13 38.684 0.3 . 1 . . . . 28 PHE CB . 25838 1 92 . 1 1 28 28 PHE N N 15 119.267 0.3 . 1 . . . . 28 PHE N . 25838 1 93 . 1 1 29 29 ARG H H 1 8.033 0.020 . 1 . . . . 29 ARG H . 25838 1 94 . 1 1 29 29 ARG HA H 1 4.044 0.020 . 1 . . . . 29 ARG HA . 25838 1 95 . 1 1 29 29 ARG CA C 13 58.089 0.3 . 1 . . . . 29 ARG CA . 25838 1 96 . 1 1 29 29 ARG CB C 13 30.265 0.3 . 1 . . . . 29 ARG CB . 25838 1 97 . 1 1 29 29 ARG N N 15 120.713 0.3 . 1 . . . . 29 ARG N . 25838 1 98 . 1 1 30 30 GLN H H 1 8.268 0.020 . 1 . . . . 30 GLN H . 25838 1 99 . 1 1 30 30 GLN HA H 1 4.114 0.020 . 1 . . . . 30 GLN HA . 25838 1 100 . 1 1 30 30 GLN CA C 13 57.313 0.3 . 1 . . . . 30 GLN CA . 25838 1 101 . 1 1 30 30 GLN CB C 13 28.533 0.3 . 1 . . . . 30 GLN CB . 25838 1 102 . 1 1 30 30 GLN N N 15 119.549 0.3 . 1 . . . . 30 GLN N . 25838 1 103 . 1 1 31 31 LEU H H 1 8.103 0.020 . 1 . . . . 31 LEU H . 25838 1 104 . 1 1 31 31 LEU CA C 13 56.776 0.3 . 1 . . . . 31 LEU CA . 25838 1 105 . 1 1 31 31 LEU CB C 13 41.789 0.3 . 1 . . . . 31 LEU CB . 25838 1 106 . 1 1 31 31 LEU N N 15 122.241 0.3 . 1 . . . . 31 LEU N . 25838 1 107 . 1 1 32 32 LYS H H 1 8.131 0.020 . 1 . . . . 32 LYS H . 25838 1 108 . 1 1 32 32 LYS CA C 13 57.134 0.3 . 1 . . . . 32 LYS CA . 25838 1 109 . 1 1 32 32 LYS CB C 13 31.936 0.3 . 1 . . . . 32 LYS CB . 25838 1 110 . 1 1 32 32 LYS N N 15 120.485 0.3 . 1 . . . . 32 LYS N . 25838 1 111 . 1 1 34 34 GLN H H 1 8.206 0.020 . 1 . . . . 34 GLN H . 25838 1 112 . 1 1 34 34 GLN HA H 1 4.114 0.020 . 1 . . . . 34 GLN HA . 25838 1 113 . 1 1 34 34 GLN CA C 13 57.254 0.3 . 1 . . . . 34 GLN CA . 25838 1 114 . 1 1 34 34 GLN CB C 13 28.772 0.3 . 1 . . . . 34 GLN CB . 25838 1 115 . 1 1 34 34 GLN N N 15 119.614 0.3 . 1 . . . . 34 GLN N . 25838 1 116 . 1 1 35 35 GLU H H 1 8.194 0.020 . 1 . . . . 35 GLU H . 25838 1 117 . 1 1 35 35 GLU CA C 13 57.612 0.3 . 1 . . . . 35 GLU CA . 25838 1 118 . 1 1 35 35 GLU CB C 13 29.847 0.3 . 1 . . . . 35 GLU CB . 25838 1 119 . 1 1 35 35 GLU N N 15 120.971 0.3 . 1 . . . . 35 GLU N . 25838 1 120 . 1 1 36 36 LYS H H 1 8.050 0.020 . 1 . . . . 36 LYS H . 25838 1 121 . 1 1 36 36 LYS HA H 1 4.128 0.020 . 1 . . . . 36 LYS HA . 25838 1 122 . 1 1 36 36 LYS CA C 13 57.492 0.3 . 1 . . . . 36 LYS CA . 25838 1 123 . 1 1 36 36 LYS CB C 13 32.414 0.3 . 1 . . . . 36 LYS CB . 25838 1 124 . 1 1 36 36 LYS N N 15 120.743 0.3 . 1 . . . . 36 LYS N . 25838 1 125 . 1 1 37 37 ARG H H 1 8.090 0.020 . 1 . . . . 37 ARG H . 25838 1 126 . 1 1 37 37 ARG HA H 1 4.225 0.020 . 1 . . . . 37 ARG HA . 25838 1 127 . 1 1 37 37 ARG CA C 13 56.955 0.3 . 1 . . . . 37 ARG CA . 25838 1 128 . 1 1 37 37 ARG CB C 13 30.553 0.3 . 1 . . . . 37 ARG CB . 25838 1 129 . 1 1 37 37 ARG N N 15 120.104 0.3 . 1 . . . . 37 ARG N . 25838 1 130 . 1 1 38 38 SER H H 1 8.171 0.020 . 1 . . . . 38 SER H . 25838 1 131 . 1 1 38 38 SER HA H 1 4.322 0.020 . 1 . . . . 38 SER HA . 25838 1 132 . 1 1 38 38 SER CA C 13 58.746 0.3 . 1 . . . . 38 SER CA . 25838 1 133 . 1 1 38 38 SER CB C 13 63.583 0.3 . 1 . . . . 38 SER CB . 25838 1 134 . 1 1 38 38 SER N N 15 115.970 0.3 . 1 . . . . 38 SER N . 25838 1 135 . 1 1 42 42 LYS H H 1 8.239 0.020 . 1 . . . . 42 LYS H . 25838 1 136 . 1 1 42 42 LYS CA C 13 56.238 0.3 . 1 . . . . 42 LYS CA . 25838 1 137 . 1 1 42 42 LYS CB C 13 32.772 0.3 . 1 . . . . 42 LYS CB . 25838 1 138 . 1 1 42 42 LYS N N 15 121.905 0.3 . 1 . . . . 42 LYS N . 25838 1 139 . 1 1 43 43 ALA H H 1 8.274 0.020 . 1 . . . . 43 ALA H . 25838 1 140 . 1 1 43 43 ALA CA C 13 52.357 0.3 . 1 . . . . 43 ALA CA . 25838 1 141 . 1 1 43 43 ALA CB C 13 19.039 0.3 . 1 . . . . 43 ALA CB . 25838 1 142 . 1 1 43 43 ALA N N 15 125.236 0.3 . 1 . . . . 43 ALA N . 25838 1 143 . 1 1 44 44 VAL H H 1 8.044 0.020 . 1 . . . . 44 VAL H . 25838 1 144 . 1 1 44 44 VAL HA H 1 4.058 0.020 . 1 . . . . 44 VAL HA . 25838 1 145 . 1 1 44 44 VAL CA C 13 61.911 0.3 . 1 . . . . 44 VAL CA . 25838 1 146 . 1 1 44 44 VAL CB C 13 32.713 0.3 . 1 . . . . 44 VAL CB . 25838 1 147 . 1 1 44 44 VAL N N 15 119.256 0.3 . 1 . . . . 44 VAL N . 25838 1 148 . 1 1 45 45 ALA H H 1 8.344 0.020 . 1 . . . . 45 ALA H . 25838 1 149 . 1 1 45 45 ALA CA C 13 52.238 0.3 . 1 . . . . 45 ALA CA . 25838 1 150 . 1 1 45 45 ALA CB C 13 19.218 0.3 . 1 . . . . 45 ALA CB . 25838 1 151 . 1 1 45 45 ALA N N 15 127.982 0.3 . 1 . . . . 45 ALA N . 25838 1 152 . 1 1 46 46 LYS H H 1 8.314 0.020 . 1 . . . . 46 LYS H . 25838 1 153 . 1 1 46 46 LYS CA C 13 56.298 0.3 . 1 . . . . 46 LYS CA . 25838 1 154 . 1 1 46 46 LYS CB C 13 32.892 0.3 . 1 . . . . 46 LYS CB . 25838 1 155 . 1 1 46 46 LYS N N 15 120.847 0.3 . 1 . . . . 46 LYS N . 25838 1 156 . 1 1 47 47 ASP H H 1 8.391 0.020 . 1 . . . . 47 ASP H . 25838 1 157 . 1 1 47 47 ASP HA H 1 4.586 0.020 . 1 . . . . 47 ASP HA . 25838 1 158 . 1 1 47 47 ASP CA C 13 54.268 0.3 . 1 . . . . 47 ASP CA . 25838 1 159 . 1 1 47 47 ASP CB C 13 40.833 0.3 . 1 . . . . 47 ASP CB . 25838 1 160 . 1 1 47 47 ASP N N 15 120.786 0.3 . 1 . . . . 47 ASP N . 25838 1 161 . 1 1 48 48 THR H H 1 8.003 0.020 . 1 . . . . 48 THR H . 25838 1 162 . 1 1 48 48 THR HA H 1 4.280 0.020 . 1 . . . . 48 THR HA . 25838 1 163 . 1 1 48 48 THR CA C 13 61.732 0.3 . 1 . . . . 48 THR CA . 25838 1 164 . 1 1 48 48 THR CB C 13 69.614 0.3 . 1 . . . . 48 THR CB . 25838 1 165 . 1 1 48 48 THR N N 15 114.017 0.3 . 1 . . . . 48 THR N . 25838 1 166 . 1 1 49 49 VAL H H 1 7.783 0.020 . 1 . . . . 49 VAL H . 25838 1 167 . 1 1 49 49 VAL CA C 13 63.583 0.3 . 1 . . . . 49 VAL CA . 25838 1 168 . 1 1 49 49 VAL CB C 13 33.011 0.3 . 1 . . . . 49 VAL CB . 25838 1 169 . 1 1 49 49 VAL N N 15 126.205 0.3 . 1 . . . . 49 VAL N . 25838 1 170 . 1 1 51 51 LEU H H 1 8.296 0.020 . 1 . . . . 51 LEU H . 25838 1 171 . 1 1 51 51 LEU CA C 13 54.925 0.3 . 1 . . . . 51 LEU CA . 25838 1 172 . 1 1 51 51 LEU CB C 13 42.147 0.3 . 1 . . . . 51 LEU CB . 25838 1 173 . 1 1 51 51 LEU N N 15 124.132 0.3 . 1 . . . . 51 LEU N . 25838 1 174 . 1 1 52 52 VAL H H 1 8.190 0.020 . 1 . . . . 52 VAL H . 25838 1 175 . 1 1 52 52 VAL CA C 13 62.150 0.3 . 1 . . . . 52 VAL CA . 25838 1 176 . 1 1 52 52 VAL CB C 13 32.713 0.3 . 1 . . . . 52 VAL CB . 25838 1 177 . 1 1 52 52 VAL N N 15 122.126 0.3 . 1 . . . . 52 VAL N . 25838 1 178 . 1 1 53 53 GLU H H 1 8.523 0.020 . 1 . . . . 53 GLU H . 25838 1 179 . 1 1 53 53 GLU CA C 13 56.298 0.3 . 1 . . . . 53 GLU CA . 25838 1 180 . 1 1 53 53 GLU CB C 13 30.265 0.3 . 1 . . . . 53 GLU CB . 25838 1 181 . 1 1 53 53 GLU N N 15 125.034 0.3 . 1 . . . . 53 GLU N . 25838 1 182 . 1 1 54 54 GLU H H 1 8.510 0.020 . 1 . . . . 54 GLU H . 25838 1 183 . 1 1 54 54 GLU CA C 13 56.477 0.3 . 1 . . . . 54 GLU CA . 25838 1 184 . 1 1 54 54 GLU CB C 13 30.205 0.3 . 1 . . . . 54 GLU CB . 25838 1 185 . 1 1 54 54 GLU N N 15 122.645 0.3 . 1 . . . . 54 GLU N . 25838 1 186 . 1 1 55 55 SER H H 1 8.419 0.020 . 1 . . . . 55 SER H . 25838 1 187 . 1 1 55 55 SER HA H 1 4.391 0.020 . 1 . . . . 55 SER HA . 25838 1 188 . 1 1 55 55 SER CA C 13 58.328 0.3 . 1 . . . . 55 SER CA . 25838 1 189 . 1 1 55 55 SER CB C 13 63.583 0.3 . 1 . . . . 55 SER CB . 25838 1 190 . 1 1 55 55 SER N N 15 117.024 0.3 . 1 . . . . 55 SER N . 25838 1 191 . 1 1 56 56 GLN H H 1 8.486 0.020 . 1 . . . . 56 GLN H . 25838 1 192 . 1 1 56 56 GLN CA C 13 55.820 0.3 . 1 . . . . 56 GLN CA . 25838 1 193 . 1 1 56 56 GLN CB C 13 29.369 0.3 . 1 . . . . 56 GLN CB . 25838 1 194 . 1 1 56 56 GLN N N 15 122.462 0.3 . 1 . . . . 56 GLN N . 25838 1 195 . 1 1 57 57 SER H H 1 8.383 0.020 . 1 . . . . 57 SER H . 25838 1 196 . 1 1 57 57 SER HA H 1 4.391 0.020 . 1 . . . . 57 SER HA . 25838 1 197 . 1 1 57 57 SER CA C 13 58.328 0.3 . 1 . . . . 57 SER CA . 25838 1 198 . 1 1 57 57 SER CB C 13 63.643 0.3 . 1 . . . . 57 SER CB . 25838 1 199 . 1 1 57 57 SER N N 15 117.161 0.3 . 1 . . . . 57 SER N . 25838 1 200 . 1 1 58 58 GLU H H 1 8.500 0.020 . 1 . . . . 58 GLU H . 25838 1 201 . 1 1 58 58 GLU CA C 13 56.452 0.3 . 1 . . . . 58 GLU CA . 25838 1 202 . 1 1 58 58 GLU CB C 13 30.176 0.3 . 1 . . . . 58 GLU CB . 25838 1 203 . 1 1 58 58 GLU N N 15 122.961 0.3 . 1 . . . . 58 GLU N . 25838 1 204 . 1 1 59 59 SER H H 1 8.336 0.020 . 1 . . . . 59 SER H . 25838 1 205 . 1 1 59 59 SER HA H 1 4.405 0.020 . 1 . . . . 59 SER HA . 25838 1 206 . 1 1 59 59 SER CA C 13 58.209 0.3 . 1 . . . . 59 SER CA . 25838 1 207 . 1 1 59 59 SER CB C 13 63.822 0.3 . 1 . . . . 59 SER CB . 25838 1 208 . 1 1 59 59 SER N N 15 116.460 0.3 . 1 . . . . 59 SER N . 25838 1 209 . 1 1 60 60 GLU H H 1 8.534 0.020 . 1 . . . . 60 GLU H . 25838 1 210 . 1 1 60 60 GLU CA C 13 56.537 0.3 . 1 . . . . 60 GLU CA . 25838 1 211 . 1 1 60 60 GLU CB C 13 30.145 0.3 . 1 . . . . 60 GLU CB . 25838 1 212 . 1 1 60 60 GLU N N 15 122.904 0.3 . 1 . . . . 60 GLU N . 25838 1 213 . 1 1 61 61 GLU H H 1 8.413 0.020 . 1 . . . . 61 GLU H . 25838 1 214 . 1 1 61 61 GLU CA C 13 56.716 0.3 . 1 . . . . 61 GLU CA . 25838 1 215 . 1 1 61 61 GLU CB C 13 30.145 0.3 . 1 . . . . 61 GLU CB . 25838 1 216 . 1 1 61 61 GLU N N 15 121.714 0.3 . 1 . . . . 61 GLU N . 25838 1 217 . 1 1 62 62 GLY H H 1 8.479 0.020 . 1 . . . . 62 GLY H . 25838 1 218 . 1 1 62 62 GLY HA2 H 1 3.961 0.020 . 1 . . . . 62 GLY HA2 . 25838 1 219 . 1 1 62 62 GLY HA3 H 1 3.961 0.020 . 1 . . . . 62 GLY HA3 . 25838 1 220 . 1 1 62 62 GLY CA C 13 45.073 0.3 . 1 . . . . 62 GLY CA . 25838 1 221 . 1 1 62 62 GLY N N 15 110.305 0.3 . 1 . . . . 62 GLY N . 25838 1 222 . 1 1 63 63 SER H H 1 8.256 0.020 . 1 . . . . 63 SER H . 25838 1 223 . 1 1 63 63 SER HA H 1 4.461 0.020 . 1 . . . . 63 SER HA . 25838 1 224 . 1 1 63 63 SER CA C 13 58.089 0.3 . 1 . . . . 63 SER CA . 25838 1 225 . 1 1 63 63 SER CB C 13 63.941 0.3 . 1 . . . . 63 SER CB . 25838 1 226 . 1 1 63 63 SER N N 15 115.453 0.3 . 1 . . . . 63 SER N . 25838 1 227 . 1 1 64 64 ASP H H 1 8.531 0.020 . 1 . . . . 64 ASP H . 25838 1 228 . 1 1 64 64 ASP CA C 13 54.268 0.3 . 1 . . . . 64 ASP CA . 25838 1 229 . 1 1 64 64 ASP CB C 13 41.012 0.3 . 1 . . . . 64 ASP CB . 25838 1 230 . 1 1 64 64 ASP N N 15 122.510 0.3 . 1 . . . . 64 ASP N . 25838 1 231 . 1 1 65 65 ASP H H 1 8.294 0.020 . 1 . . . . 65 ASP H . 25838 1 232 . 1 1 65 65 ASP HA H 1 4.558 0.020 . 1 . . . . 65 ASP HA . 25838 1 233 . 1 1 65 65 ASP CA C 13 54.447 0.3 . 1 . . . . 65 ASP CA . 25838 1 234 . 1 1 65 65 ASP CB C 13 41.072 0.3 . 1 . . . . 65 ASP CB . 25838 1 235 . 1 1 65 65 ASP N N 15 120.531 0.3 . 1 . . . . 65 ASP N . 25838 1 236 . 1 1 66 66 GLU H H 1 8.353 0.020 . 1 . . . . 66 GLU H . 25838 1 237 . 1 1 66 66 GLU CA C 13 56.776 0.3 . 1 . . . . 66 GLU CA . 25838 1 238 . 1 1 66 66 GLU CB C 13 30.205 0.3 . 1 . . . . 66 GLU CB . 25838 1 239 . 1 1 66 66 GLU N N 15 121.002 0.3 . 1 . . . . 66 GLU N . 25838 1 240 . 1 1 67 67 GLU H H 1 8.417 0.020 . 1 . . . . 67 GLU H . 25838 1 241 . 1 1 67 67 GLU CA C 13 56.776 0.3 . 1 . . . . 67 GLU CA . 25838 1 242 . 1 1 67 67 GLU CB C 13 30.145 0.3 . 1 . . . . 67 GLU CB . 25838 1 243 . 1 1 67 67 GLU N N 15 122.155 0.3 . 1 . . . . 67 GLU N . 25838 1 244 . 1 1 68 68 GLU H H 1 8.461 0.020 . 1 . . . . 68 GLU H . 25838 1 245 . 1 1 68 68 GLU CA C 13 56.776 0.3 . 1 . . . . 68 GLU CA . 25838 1 246 . 1 1 68 68 GLU CB C 13 30.085 0.3 . 1 . . . . 68 GLU CB . 25838 1 247 . 1 1 68 68 GLU N N 15 121.848 0.3 . 1 . . . . 68 GLU N . 25838 1 248 . 1 1 69 69 GLU H H 1 8.460 0.020 . 1 . . . . 69 GLU H . 25838 1 249 . 1 1 69 69 GLU CA C 13 56.776 0.3 . 1 . . . . 69 GLU CA . 25838 1 250 . 1 1 69 69 GLU CB C 13 30.085 0.3 . 1 . . . . 69 GLU CB . 25838 1 251 . 1 1 69 69 GLU N N 15 122.069 0.3 . 1 . . . . 69 GLU N . 25838 1 252 . 1 1 70 70 ALA H H 1 8.294 0.020 . 1 . . . . 70 ALA H . 25838 1 253 . 1 1 70 70 ALA CA C 13 52.536 0.3 . 1 . . . . 70 ALA CA . 25838 1 254 . 1 1 70 70 ALA CB C 13 18.800 0.3 . 1 . . . . 70 ALA CB . 25838 1 255 . 1 1 70 70 ALA N N 15 124.890 0.3 . 1 . . . . 70 ALA N . 25838 1 256 . 1 1 71 71 ARG H H 1 8.232 0.020 . 1 . . . . 71 ARG H . 25838 1 257 . 1 1 71 71 ARG HA H 1 4.225 0.020 . 1 . . . . 71 ARG HA . 25838 1 258 . 1 1 71 71 ARG CA C 13 56.298 0.3 . 1 . . . . 71 ARG CA . 25838 1 259 . 1 1 71 71 ARG CB C 13 30.682 0.3 . 1 . . . . 71 ARG CB . 25838 1 260 . 1 1 71 71 ARG N N 15 120.516 0.3 . 1 . . . . 71 ARG N . 25838 1 261 . 1 1 73 73 GLY H H 1 8.442 0.020 . 1 . . . . 73 GLY H . 25838 1 262 . 1 1 73 73 GLY HA2 H 1 3.905 0.020 . 1 . . . . 73 GLY HA2 . 25838 1 263 . 1 1 73 73 GLY HA3 H 1 3.905 0.020 . 1 . . . . 73 GLY HA3 . 25838 1 264 . 1 1 73 73 GLY CA C 13 45.252 0.3 . 1 . . . . 73 GLY CA . 25838 1 265 . 1 1 73 73 GLY N N 15 110.060 0.3 . 1 . . . . 73 GLY N . 25838 1 266 . 1 1 74 74 ALA H H 1 8.099 0.020 . 1 . . . . 74 ALA H . 25838 1 267 . 1 1 74 74 ALA CA C 13 52.596 0.3 . 1 . . . . 74 ALA CA . 25838 1 268 . 1 1 74 74 ALA CB C 13 19.099 0.3 . 1 . . . . 74 ALA CB . 25838 1 269 . 1 1 74 74 ALA N N 15 123.595 0.3 . 1 . . . . 74 ALA N . 25838 1 270 . 1 1 75 75 LEU H H 1 8.175 0.020 . 1 . . . . 75 LEU H . 25838 1 271 . 1 1 75 75 LEU HA H 1 4.058 0.020 . 1 . . . . 75 LEU HA . 25838 1 272 . 1 1 75 75 LEU CA C 13 55.044 0.3 . 1 . . . . 75 LEU CA . 25838 1 273 . 1 1 75 75 LEU CB C 13 42.027 0.3 . 1 . . . . 75 LEU CB . 25838 1 274 . 1 1 75 75 LEU N N 15 120.639 0.3 . 1 . . . . 75 LEU N . 25838 1 275 . 1 1 76 76 ALA H H 1 8.218 0.020 . 1 . . . . 76 ALA H . 25838 1 276 . 1 1 76 76 ALA CA C 13 52.536 0.3 . 1 . . . . 76 ALA CA . 25838 1 277 . 1 1 76 76 ALA CB C 13 18.979 0.3 . 1 . . . . 76 ALA CB . 25838 1 278 . 1 1 76 76 ALA N N 15 124.478 0.3 . 1 . . . . 76 ALA N . 25838 1 279 . 1 1 77 77 SER H H 1 8.215 0.020 . 1 . . . . 77 SER H . 25838 1 280 . 1 1 77 77 SER HA H 1 4.391 0.020 . 1 . . . . 77 SER HA . 25838 1 281 . 1 1 77 77 SER CA C 13 58.328 0.3 . 1 . . . . 77 SER CA . 25838 1 282 . 1 1 77 77 SER CB C 13 63.523 0.3 . 1 . . . . 77 SER CB . 25838 1 283 . 1 1 77 77 SER N N 15 114.354 0.3 . 1 . . . . 77 SER N . 25838 1 284 . 1 1 78 78 SER H H 1 8.341 0.020 . 1 . . . . 78 SER H . 25838 1 285 . 1 1 78 78 SER HA H 1 4.266 0.020 . 1 . . . . 78 SER HA . 25838 1 286 . 1 1 78 78 SER CA C 13 58.328 0.3 . 1 . . . . 78 SER CA . 25838 1 287 . 1 1 78 78 SER CB C 13 63.463 0.3 . 1 . . . . 78 SER CB . 25838 1 288 . 1 1 78 78 SER N N 15 119.687 0.3 . 1 . . . . 78 SER N . 25838 1 289 . 1 1 80 80 THR H H 1 8.095 0.020 . 1 . . . . 80 THR H . 25838 1 290 . 1 1 80 80 THR HA H 1 4.350 0.020 . 1 . . . . 80 THR HA . 25838 1 291 . 1 1 80 80 THR CA C 13 61.792 0.3 . 1 . . . . 80 THR CA . 25838 1 292 . 1 1 80 80 THR CB C 13 69.434 0.3 . 1 . . . . 80 THR CB . 25838 1 293 . 1 1 80 80 THR N N 15 115.421 0.3 . 1 . . . . 80 THR N . 25838 1 294 . 1 1 81 81 SER H H 1 8.260 0.020 . 1 . . . . 81 SER H . 25838 1 295 . 1 1 81 81 SER CA C 13 58.209 0.3 . 1 . . . . 81 SER CA . 25838 1 296 . 1 1 81 81 SER CB C 13 63.583 0.3 . 1 . . . . 81 SER CB . 25838 1 297 . 1 1 81 81 SER N N 15 118.282 0.3 . 1 . . . . 81 SER N . 25838 1 298 . 1 1 82 82 LYS H H 1 8.233 0.020 . 1 . . . . 82 LYS H . 25838 1 299 . 1 1 82 82 LYS CA C 13 54.029 0.3 . 1 . . . . 82 LYS CA . 25838 1 300 . 1 1 82 82 LYS CB C 13 32.474 0.3 . 1 . . . . 82 LYS CB . 25838 1 301 . 1 1 82 82 LYS N N 15 124.171 0.3 . 1 . . . . 82 LYS N . 25838 1 302 . 1 1 84 84 LEU H H 1 7.924 0.020 . 1 . . . . 84 LEU H . 25838 1 303 . 1 1 84 84 LEU HA H 1 4.391 0.020 . 1 . . . . 84 LEU HA . 25838 1 304 . 1 1 84 84 LEU CA C 13 52.357 0.3 . 1 . . . . 84 LEU CA . 25838 1 305 . 1 1 84 84 LEU CB C 13 43.222 0.3 . 1 . . . . 84 LEU CB . 25838 1 306 . 1 1 84 84 LEU N N 15 121.117 0.3 . 1 . . . . 84 LEU N . 25838 1 307 . 1 1 86 86 GLU H H 1 8.480 0.020 . 1 . . . . 86 GLU H . 25838 1 308 . 1 1 86 86 GLU HA H 1 4.225 0.020 . 1 . . . . 86 GLU HA . 25838 1 309 . 1 1 86 86 GLU CA C 13 56.537 0.3 . 1 . . . . 86 GLU CA . 25838 1 310 . 1 1 86 86 GLU CB C 13 30.085 0.3 . 1 . . . . 86 GLU CB . 25838 1 311 . 1 1 86 86 GLU N N 15 120.662 0.3 . 1 . . . . 86 GLU N . 25838 1 312 . 1 1 87 87 VAL H H 1 8.166 0.020 . 1 . . . . 87 VAL H . 25838 1 313 . 1 1 87 87 VAL HA H 1 4.044 0.020 . 1 . . . . 87 VAL HA . 25838 1 314 . 1 1 87 87 VAL CA C 13 62.627 0.3 . 1 . . . . 87 VAL CA . 25838 1 315 . 1 1 87 87 VAL CB C 13 32.414 0.3 . 1 . . . . 87 VAL CB . 25838 1 316 . 1 1 87 87 VAL N N 15 120.724 0.3 . 1 . . . . 87 VAL N . 25838 1 317 . 1 1 88 88 GLY H H 1 8.506 0.020 . 1 . . . . 88 GLY H . 25838 1 318 . 1 1 88 88 GLY HA2 H 1 3.905 0.020 . 1 . . . . 88 GLY HA2 . 25838 1 319 . 1 1 88 88 GLY HA3 H 1 3.905 0.020 . 1 . . . . 88 GLY HA3 . 25838 1 320 . 1 1 88 88 GLY CA C 13 45.192 0.3 . 1 . . . . 88 GLY CA . 25838 1 321 . 1 1 88 88 GLY N N 15 111.859 0.3 . 1 . . . . 88 GLY N . 25838 1 322 . 1 1 89 89 GLN H H 1 8.209 0.020 . 1 . . . . 89 GLN H . 25838 1 323 . 1 1 89 89 GLN HA H 1 4.266 0.020 . 1 . . . . 89 GLN HA . 25838 1 324 . 1 1 89 89 GLN CA C 13 55.641 0.3 . 1 . . . . 89 GLN CA . 25838 1 325 . 1 1 89 89 GLN CB C 13 28.891 0.3 . 1 . . . . 89 GLN CB . 25838 1 326 . 1 1 89 89 GLN N N 15 119.645 0.3 . 1 . . . . 89 GLN N . 25838 1 327 . 1 1 91 91 ARG H H 1 8.456 0.020 . 1 . . . . 91 ARG H . 25838 1 328 . 1 1 91 91 ARG CA C 13 56.836 0.3 . 1 . . . . 91 ARG CA . 25838 1 329 . 1 1 91 91 ARG CB C 13 30.145 0.3 . 1 . . . . 91 ARG CB . 25838 1 330 . 1 1 91 91 ARG N N 15 121.483 0.3 . 1 . . . . 91 ARG N . 25838 1 331 . 1 1 97 97 ARG H H 1 8.502 0.020 . 1 . . . . 97 ARG H . 25838 1 332 . 1 1 97 97 ARG CA C 13 56.119 0.3 . 1 . . . . 97 ARG CA . 25838 1 333 . 1 1 97 97 ARG CB C 13 30.921 0.3 . 1 . . . . 97 ARG CB . 25838 1 334 . 1 1 97 97 ARG N N 15 123.336 0.3 . 1 . . . . 97 ARG N . 25838 1 335 . 1 1 98 98 LYS H H 1 8.431 0.020 . 1 . . . . 98 LYS H . 25838 1 336 . 1 1 98 98 LYS CA C 13 56.059 0.3 . 1 . . . . 98 LYS CA . 25838 1 337 . 1 1 98 98 LYS CB C 13 32.892 0.3 . 1 . . . . 98 LYS CB . 25838 1 338 . 1 1 98 98 LYS N N 15 123.518 0.3 . 1 . . . . 98 LYS N . 25838 1 339 . 1 1 99 99 ARG H H 1 8.348 0.020 . 1 . . . . 99 ARG H . 25838 1 340 . 1 1 99 99 ARG CA C 13 56.000 0.3 . 1 . . . . 99 ARG CA . 25838 1 341 . 1 1 99 99 ARG CB C 13 30.742 0.3 . 1 . . . . 99 ARG CB . 25838 1 342 . 1 1 99 99 ARG N N 15 122.318 0.3 . 1 . . . . 99 ARG N . 25838 1 343 . 1 1 100 100 THR H H 1 8.328 0.020 . 1 . . . . 100 THR H . 25838 1 344 . 1 1 100 100 THR HA H 1 4.308 0.020 . 1 . . . . 100 THR HA . 25838 1 345 . 1 1 100 100 THR CA C 13 61.732 0.3 . 1 . . . . 100 THR CA . 25838 1 346 . 1 1 100 100 THR CB C 13 69.614 0.3 . 1 . . . . 100 THR CB . 25838 1 347 . 1 1 100 100 THR N N 15 116.792 0.3 . 1 . . . . 100 THR N . 25838 1 348 . 1 1 101 101 VAL H H 1 8.261 0.020 . 1 . . . . 101 VAL H . 25838 1 349 . 1 1 101 101 VAL CA C 13 62.030 0.3 . 1 . . . . 101 VAL CA . 25838 1 350 . 1 1 101 101 VAL CB C 13 32.713 0.3 . 1 . . . . 101 VAL CB . 25838 1 351 . 1 1 101 101 VAL N N 15 123.211 0.3 . 1 . . . . 101 VAL N . 25838 1 stop_ save_