data_16167_sparta save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16167 _Entry.PDB_ID 2JP3 _Entry.NMR_STAR_version 3.0.9.100 save_ save_delta_chem_shifts_single _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single _Entity_delta_chem_shifts.Conformer_type "single" _Entity_delta_chem_shifts.Conformer_count 1 _Entity_delta_chem_shifts.Best_conformer 1 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Assigned_chem_shift_list_ID _Delta_CS.Atom_chem_shift_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Conformer_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.PDB_asym_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entity_delta_chem_shifts_ID 1 4 . 1 1 1 A 2 2 GLY H H 2 8.525 8.392 0.133 1 1 5 . 1 1 1 A 2 2 GLY HA2 H 2 4.295 4.314 -0.019 1 1 6 . 1 1 1 A 2 2 GLY HA3 H 2 4.295 4.315 -0.020 1 1 7 . 1 1 1 A 2 2 GLY CA C 2 45.194 45.836 -0.642 1 1 8 . 1 1 1 A 2 2 GLY N N 2 109.434 111.544 -2.110 1 1 9 . 1 1 1 A 3 3 PRO HA H 3 4.549 4.435 0.114 1 1 10 . 1 1 1 A 3 3 PRO CA C 3 64.249 64.619 -0.370 1 1 11 . 1 1 1 A 3 3 PRO CB C 3 32.230 32.079 0.151 1 1 12 . 1 1 1 A 4 4 VAL H H 4 7.854 7.619 0.235 1 1 13 . 1 1 1 A 4 4 VAL HA H 4 4.183 3.918 0.265 1 1 14 . 1 1 1 A 4 4 VAL CA C 4 62.934 64.991 -2.057 1 1 15 . 1 1 1 A 4 4 VAL CB C 4 32.660 31.992 0.668 1 1 16 . 1 1 1 A 4 4 VAL N N 4 117.083 116.250 0.833 1 1 17 . 1 1 1 A 5 5 ASP H H 5 8.160 8.389 -0.229 1 1 18 . 1 1 1 A 5 5 ASP HA H 5 4.734 4.592 0.142 1 1 19 . 1 1 1 A 5 5 ASP CA C 5 54.120 55.816 -1.696 1 1 20 . 1 1 1 A 5 5 ASP CB C 5 40.560 40.515 0.045 1 1 21 . 1 1 1 A 5 5 ASP N N 5 122.006 120.795 1.211 1 1 22 . 1 1 1 A 6 6 LYS H H 6 8.101 8.063 0.038 1 1 23 . 1 1 1 A 6 6 LYS HA H 6 4.256 3.973 0.283 1 1 24 . 1 1 1 A 6 6 LYS CA C 6 57.127 58.000 -0.873 1 1 25 . 1 1 1 A 6 6 LYS CB C 6 32.990 31.988 1.002 1 1 26 . 1 1 1 A 6 6 LYS N N 6 120.893 118.243 2.650 1 1 27 . 1 1 1 A 7 7 GLY H H 7 8.268 8.207 0.061 1 1 28 . 1 1 1 A 7 7 GLY HA2 H 7 4.059 3.861 0.198 1 1 29 . 1 1 1 A 7 7 GLY HA3 H 7 4.059 3.875 0.184 1 1 30 . 1 1 1 A 7 7 GLY CA C 7 45.593 46.858 -1.265 1 1 31 . 1 1 1 A 7 7 GLY N N 7 108.006 108.501 -0.495 1 1 32 . 1 1 1 A 8 8 SER H H 8 7.885 7.748 0.137 1 1 33 . 1 1 1 A 8 8 SER HA H 8 4.783 4.668 0.115 1 1 34 . 1 1 1 A 8 8 SER CA C 8 57.002 55.680 1.322 1 1 35 . 1 1 1 A 8 8 SER CB C 8 64.180 64.632 -0.452 1 1 36 . 1 1 1 A 8 8 SER N N 8 115.797 113.811 1.986 1 1 37 . 1 1 1 A 9 9 PRO HA H 9 4.470 4.264 0.206 1 1 38 . 1 1 1 A 9 9 PRO CA C 9 64.184 64.325 -0.141 1 1 39 . 1 1 1 A 9 9 PRO CB C 9 32.130 31.854 0.276 1 1 40 . 1 1 1 A 10 10 PHE H H 10 7.876 7.926 -0.050 1 1 41 . 1 1 1 A 10 10 PHE HA H 10 4.617 4.396 0.221 1 1 42 . 1 1 1 A 10 10 PHE CA C 10 59.080 60.263 -1.183 1 1 43 . 1 1 1 A 10 10 PHE CB C 10 39.360 39.228 0.132 1 1 44 . 1 1 1 A 10 10 PHE N N 10 117.498 118.636 -1.138 1 1 45 . 1 1 1 A 11 11 TYR H H 11 7.397 7.687 -0.290 1 1 46 . 1 1 1 A 11 11 TYR HA H 11 4.293 4.135 0.158 1 1 47 . 1 1 1 A 11 11 TYR CA C 11 58.921 61.028 -2.107 1 1 48 . 1 1 1 A 11 11 TYR CB C 11 38.460 37.900 0.560 1 1 49 . 1 1 1 A 11 11 TYR N N 11 118.430 120.426 -1.996 1 1 50 . 1 1 1 A 12 12 TYR H H 12 7.426 6.894 0.532 1 1 51 . 1 1 1 A 12 12 TYR HA H 12 4.343 3.899 0.444 1 1 52 . 1 1 1 A 12 12 TYR CA C 12 58.921 60.754 -1.833 1 1 53 . 1 1 1 A 12 12 TYR CB C 12 38.810 36.995 1.815 1 1 54 . 1 1 1 A 12 12 TYR N N 12 119.816 117.891 1.925 1 1 55 . 1 1 1 A 13 13 ASP H H 13 7.946 8.015 -0.069 1 1 56 . 1 1 1 A 13 13 ASP HA H 13 4.714 4.369 0.345 1 1 57 . 1 1 1 A 13 13 ASP CA C 13 53.888 54.661 -0.773 1 1 58 . 1 1 1 A 13 13 ASP CB C 13 38.720 39.637 -0.917 1 1 59 . 1 1 1 A 13 13 ASP N N 13 119.791 120.406 -0.615 1 1 60 . 1 1 1 A 14 14 TRP H H 14 7.898 8.003 -0.105 1 1 61 . 1 1 1 A 14 14 TRP HA H 14 4.412 4.417 -0.005 1 1 62 . 1 1 1 A 14 14 TRP CA C 14 58.926 59.861 -0.935 1 1 63 . 1 1 1 A 14 14 TRP CB C 14 29.560 28.044 1.516 1 1 64 . 1 1 1 A 14 14 TRP N N 14 122.157 119.074 3.083 1 1 65 . 1 1 1 A 15 15 GLU H H 15 8.068 7.764 0.304 1 1 66 . 1 1 1 A 15 15 GLU HA H 15 4.170 3.197 0.973 1 1 67 . 1 1 1 A 15 15 GLU CA C 15 57.790 59.309 -1.519 1 1 68 . 1 1 1 A 15 15 GLU CB C 15 28.560 29.138 -0.578 1 1 69 . 1 1 1 A 15 15 GLU N N 15 117.706 121.391 -3.685 1 1 70 . 1 1 1 A 16 16 SER H H 16 7.839 7.433 0.406 1 1 71 . 1 1 1 A 16 16 SER HA H 16 4.476 4.024 0.452 1 1 72 . 1 1 1 A 16 16 SER CA C 16 59.602 62.269 -2.667 1 1 73 . 1 1 1 A 16 16 SER CB C 16 64.270 62.628 1.642 1 1 74 . 1 1 1 A 16 16 SER N N 16 114.103 118.091 -3.988 1 1 75 . 1 1 1 A 17 17 LEU H H 17 7.767 8.669 -0.902 1 1 76 . 1 1 1 A 17 17 LEU HA H 17 4.092 3.923 0.169 1 1 77 . 1 1 1 A 17 17 LEU CA C 17 56.227 57.586 -1.359 1 1 78 . 1 1 1 A 17 17 LEU CB C 17 42.740 41.389 1.351 1 1 79 . 1 1 1 A 17 17 LEU N N 17 122.451 122.294 0.157 1 1 80 . 1 1 1 A 18 18 GLN H H 18 8.116 7.533 0.583 1 1 81 . 1 1 1 A 18 18 GLN HA H 18 4.301 3.995 0.306 1 1 82 . 1 1 1 A 18 18 GLN CA C 18 57.390 58.072 -0.682 1 1 83 . 1 1 1 A 18 18 GLN CB C 18 28.940 28.915 0.025 1 1 84 . 1 1 1 A 18 18 GLN N N 18 119.059 118.166 0.893 1 1 85 . 1 1 1 A 19 19 LEU H H 19 7.981 7.768 0.213 1 1 86 . 1 1 1 A 19 19 LEU HA H 19 4.343 3.895 0.448 1 1 87 . 1 1 1 A 19 19 LEU CA C 19 56.891 58.144 -1.253 1 1 88 . 1 1 1 A 19 19 LEU CB C 19 42.490 41.651 0.839 1 1 89 . 1 1 1 A 19 19 LEU N N 19 120.130 120.020 0.110 1 1 90 . 1 1 1 A 20 20 GLY H H 20 8.229 8.663 -0.434 1 1 91 . 1 1 1 A 20 20 GLY HA2 H 20 3.917 3.701 0.216 1 1 92 . 1 1 1 A 20 20 GLY HA3 H 20 3.917 3.713 0.204 1 1 93 . 1 1 1 A 20 20 GLY CA C 20 47.422 47.338 0.084 1 1 94 . 1 1 1 A 20 20 GLY N N 20 105.581 106.233 -0.652 1 1 95 . 1 1 1 A 21 21 GLY H H 21 8.257 8.642 -0.385 1 1 96 . 1 1 1 A 21 21 GLY HA2 H 21 3.984 3.732 0.252 1 1 97 . 1 1 1 A 21 21 GLY HA3 H 21 3.984 3.770 0.214 1 1 98 . 1 1 1 A 21 21 GLY CA C 21 47.644 47.384 0.260 1 1 99 . 1 1 1 A 21 21 GLY N N 21 107.420 110.226 -2.806 1 1 100 . 1 1 1 A 22 22 LEU H H 22 7.931 7.676 0.255 1 1 101 . 1 1 1 A 22 22 LEU HA H 22 4.245 4.120 0.125 1 1 102 . 1 1 1 A 22 22 LEU CA C 22 58.433 57.653 0.780 1 1 103 . 1 1 1 A 22 22 LEU CB C 22 42.370 41.706 0.664 1 1 104 . 1 1 1 A 22 22 LEU N N 22 120.980 122.454 -1.474 1 1 105 . 1 1 1 A 23 23 ILE H H 23 8.119 7.990 0.129 1 1 106 . 1 1 1 A 23 23 ILE HA H 23 3.794 3.756 0.038 1 1 107 . 1 1 1 A 23 23 ILE CA C 23 65.285 64.536 0.749 1 1 108 . 1 1 1 A 23 23 ILE N N 23 117.257 120.078 -2.821 1 1 109 . 1 1 1 A 24 24 PHE H H 24 8.251 8.991 -0.740 1 1 110 . 1 1 1 A 24 24 PHE HA H 24 4.317 4.126 0.191 1 1 111 . 1 1 1 A 24 24 PHE CA C 24 61.466 61.487 -0.021 1 1 112 . 1 1 1 A 24 24 PHE CB C 24 39.630 39.143 0.487 1 1 113 . 1 1 1 A 24 24 PHE N N 24 118.423 121.063 -2.640 1 1 114 . 1 1 1 A 25 25 GLY H H 25 8.731 8.180 0.551 1 1 115 . 1 1 1 A 25 25 GLY HA2 H 25 3.712 3.698 0.014 1 1 116 . 1 1 1 A 25 25 GLY HA3 H 25 3.712 3.738 -0.026 1 1 117 . 1 1 1 A 25 25 GLY CA C 25 47.650 47.459 0.191 1 1 118 . 1 1 1 A 25 25 GLY N N 25 104.808 106.427 -1.619 1 1 119 . 1 1 1 A 26 26 GLY H H 26 8.676 8.063 0.613 1 1 120 . 1 1 1 A 26 26 GLY HA2 H 26 3.740 3.733 0.007 1 1 121 . 1 1 1 A 26 26 GLY HA3 H 26 3.740 3.739 0.001 1 1 122 . 1 1 1 A 26 26 GLY CA C 26 47.847 46.902 0.945 1 1 123 . 1 1 1 A 26 26 GLY N N 26 109.323 110.151 -0.828 1 1 124 . 1 1 1 A 27 27 LEU H H 27 8.405 8.886 -0.481 1 1 125 . 1 1 1 A 27 27 LEU HA H 27 3.699 4.109 -0.410 1 1 126 . 1 1 1 A 27 27 LEU CA C 27 58.500 57.352 1.148 1 1 127 . 1 1 1 A 27 27 LEU CB C 27 41.930 41.437 0.493 1 1 128 . 1 1 1 A 27 27 LEU N N 27 121.344 123.036 -1.692 1 1 129 . 1 1 1 A 28 28 LEU H H 28 8.073 8.214 -0.141 1 1 130 . 1 1 1 A 28 28 LEU HA H 28 3.948 3.801 0.147 1 1 131 . 1 1 1 A 28 28 LEU CA C 28 58.425 58.024 0.401 1 1 132 . 1 1 1 A 28 28 LEU CB C 28 41.690 41.149 0.541 1 1 133 . 1 1 1 A 28 28 LEU N N 28 118.260 119.028 -0.768 1 1 134 . 1 1 1 A 29 29 CYS H H 29 8.008 8.206 -0.198 1 1 135 . 1 1 1 A 29 29 CYS HA H 29 4.103 4.046 0.057 1 1 136 . 1 1 1 A 29 29 CYS CA C 29 64.411 63.015 1.396 1 1 137 . 1 1 1 A 29 29 CYS N N 29 116.229 117.276 -1.047 1 1 138 . 1 1 1 A 30 30 ILE H H 30 8.217 8.077 0.140 1 1 139 . 1 1 1 A 30 30 ILE HA H 30 3.653 3.741 -0.088 1 1 140 . 1 1 1 A 30 30 ILE CA C 30 65.665 65.292 0.373 1 1 141 . 1 1 1 A 30 30 ILE CB C 30 37.490 37.443 0.047 1 1 142 . 1 1 1 A 30 30 ILE N N 30 118.426 120.144 -1.718 1 1 143 . 1 1 1 A 31 31 ALA H H 31 8.586 7.909 0.677 1 1 144 . 1 1 1 A 31 31 ALA HA H 31 3.994 4.090 -0.096 1 1 145 . 1 1 1 A 31 31 ALA CA C 31 55.685 54.843 0.842 1 1 146 . 1 1 1 A 31 31 ALA CB C 31 17.870 18.321 -0.451 1 1 147 . 1 1 1 A 31 31 ALA N N 31 121.322 124.008 -2.686 1 1 148 . 1 1 1 A 32 32 GLY H H 32 8.674 8.587 0.087 1 1 149 . 1 1 1 A 32 32 GLY HA2 H 32 3.700 3.623 0.077 1 1 150 . 1 1 1 A 32 32 GLY HA3 H 32 3.700 3.625 0.075 1 1 151 . 1 1 1 A 32 32 GLY CA C 32 47.932 47.395 0.537 1 1 152 . 1 1 1 A 32 32 GLY N N 32 104.616 105.978 -1.362 1 1 153 . 1 1 1 A 33 33 ILE H H 33 8.449 8.218 0.231 1 1 154 . 1 1 1 A 33 33 ILE HA H 33 3.719 3.918 -0.199 1 1 155 . 1 1 1 A 33 33 ILE CA C 33 66.057 63.327 2.730 1 1 156 . 1 1 1 A 33 33 ILE CB C 33 38.060 37.295 0.765 1 1 157 . 1 1 1 A 33 33 ILE N N 33 121.743 122.440 -0.697 1 1 158 . 1 1 1 A 34 34 ALA H H 34 8.657 7.971 0.686 1 1 159 . 1 1 1 A 34 34 ALA HA H 34 4.031 4.014 0.017 1 1 160 . 1 1 1 A 34 34 ALA CA C 34 55.914 55.385 0.529 1 1 161 . 1 1 1 A 34 34 ALA CB C 34 18.490 18.220 0.270 1 1 162 . 1 1 1 A 34 34 ALA N N 34 121.516 123.568 -2.052 1 1 163 . 1 1 1 A 35 35 LEU H H 35 8.741 7.735 1.006 1 1 164 . 1 1 1 A 35 35 LEU HA H 35 4.028 4.061 -0.033 1 1 165 . 1 1 1 A 35 35 LEU CA C 35 58.299 57.796 0.503 1 1 166 . 1 1 1 A 35 35 LEU CB C 35 42.180 41.254 0.926 1 1 167 . 1 1 1 A 35 35 LEU N N 35 118.557 119.867 -1.310 1 1 168 . 1 1 1 A 36 36 ALA H H 36 8.533 7.755 0.778 1 1 169 . 1 1 1 A 36 36 ALA HA H 36 4.284 4.091 0.193 1 1 170 . 1 1 1 A 36 36 ALA CA C 36 55.480 55.260 0.220 1 1 171 . 1 1 1 A 36 36 ALA CB C 36 18.720 18.056 0.664 1 1 172 . 1 1 1 A 36 36 ALA N N 36 123.154 120.562 2.592 1 1 173 . 1 1 1 A 37 37 LEU H H 37 8.754 8.006 0.748 1 1 174 . 1 1 1 A 37 37 LEU HA H 37 4.246 4.039 0.207 1 1 175 . 1 1 1 A 37 37 LEU CA C 37 57.347 57.542 -0.195 1 1 176 . 1 1 1 A 37 37 LEU CB C 37 42.370 41.871 0.499 1 1 177 . 1 1 1 A 37 37 LEU N N 37 117.400 120.834 -3.434 1 1 178 . 1 1 1 A 38 38 SER H H 38 8.086 7.865 0.221 1 1 179 . 1 1 1 A 38 38 SER HA H 38 4.416 4.351 0.065 1 1 180 . 1 1 1 A 38 38 SER CA C 38 60.698 60.079 0.619 1 1 181 . 1 1 1 A 38 38 SER CB C 38 64.400 63.032 1.368 1 1 182 . 1 1 1 A 38 38 SER N N 38 112.848 113.106 -0.258 1 1 183 . 1 1 1 A 39 39 GLY H H 39 7.966 8.868 -0.902 1 1 184 . 1 1 1 A 39 39 GLY HA2 H 39 4.171 4.093 0.078 1 1 185 . 1 1 1 A 39 39 GLY HA3 H 39 4.171 4.095 0.076 1 1 186 . 1 1 1 A 39 39 GLY CA C 39 46.592 45.318 1.274 1 1 187 . 1 1 1 A 39 39 GLY N N 39 109.679 109.584 0.095 1 1 188 . 1 1 1 A 40 40 LYS H H 40 8.084 7.828 0.256 1 1 189 . 1 1 1 A 40 40 LYS HA H 40 4.369 4.134 0.235 1 1 190 . 1 1 1 A 40 40 LYS CA C 40 57.421 58.129 -0.708 1 1 191 . 1 1 1 A 40 40 LYS CB C 40 33.400 32.589 0.811 1 1 192 . 1 1 1 A 40 40 LYS N N 40 119.316 120.072 -0.756 1 1 193 . 1 1 1 A 41 41 CYS H H 41 8.175 7.948 0.227 1 1 194 . 1 1 1 A 41 41 CYS HA H 41 4.553 4.084 0.469 1 1 195 . 1 1 1 A 41 41 CYS CA C 41 59.606 62.030 -2.424 1 1 196 . 1 1 1 A 41 41 CYS CB C 41 28.320 27.459 0.861 1 1 197 . 1 1 1 A 41 41 CYS N N 41 115.777 118.571 -2.794 1 1 198 . 1 1 1 A 42 42 LYS H H 42 8.038 8.005 0.033 1 1 199 . 1 1 1 A 42 42 LYS HA H 42 4.089 4.065 0.024 1 1 200 . 1 1 1 A 42 42 LYS CA C 42 57.218 59.126 -1.908 1 1 201 . 1 1 1 A 42 42 LYS CB C 42 32.990 32.069 0.921 1 1 202 . 1 1 1 A 42 42 LYS N N 42 121.228 118.112 3.116 1 1 203 . 1 1 1 A 43 43 CYS H H 43 8.101 8.318 -0.217 1 1 204 . 1 1 1 A 43 43 CYS HA H 43 4.542 4.233 0.309 1 1 205 . 1 1 1 A 43 43 CYS CA C 43 59.627 61.915 -2.288 1 1 206 . 1 1 1 A 43 43 CYS CB C 43 27.890 26.546 1.344 1 1 207 . 1 1 1 A 43 43 CYS N N 43 117.640 118.159 -0.519 1 1 208 . 1 1 1 A 44 44 ARG H H 44 8.101 7.711 0.390 1 1 209 . 1 1 1 A 44 44 ARG HA H 44 4.420 4.239 0.181 1 1 210 . 1 1 1 A 44 44 ARG CA C 44 57.127 59.160 -2.033 1 1 211 . 1 1 1 A 44 44 ARG CB C 44 30.900 30.282 0.618 1 1 212 . 1 1 1 A 44 44 ARG N N 44 120.893 120.813 0.080 1 1 213 . 1 1 1 A 45 45 ARG H H 45 8.021 7.891 0.130 1 1 214 . 1 1 1 A 45 45 ARG HA H 45 4.389 4.520 -0.131 1 1 215 . 1 1 1 A 45 45 ARG CA C 45 56.652 56.337 0.315 1 1 216 . 1 1 1 A 45 45 ARG CB C 45 30.730 31.174 -0.444 1 1 217 . 1 1 1 A 45 45 ARG N N 45 118.963 116.164 2.799 1 1 218 . 1 1 1 A 46 46 ASN H H 46 8.203 8.462 -0.259 1 1 219 . 1 1 1 A 46 46 ASN HA H 46 4.767 4.460 0.307 1 1 220 . 1 1 1 A 46 46 ASN CA C 46 53.723 53.636 0.087 1 1 221 . 1 1 1 A 46 46 ASN CB C 46 39.270 39.488 -0.218 1 1 222 . 1 1 1 A 46 46 ASN N N 46 117.580 114.751 2.829 1 1 223 . 1 1 1 A 47 47 HIS H H 47 8.218 7.765 0.453 1 1 224 . 1 1 1 A 47 47 HIS HA H 47 4.874 4.477 0.397 1 1 225 . 1 1 1 A 47 47 HIS CA C 47 55.485 56.406 -0.921 1 1 226 . 1 1 1 A 47 47 HIS CB C 47 29.250 28.925 0.325 1 1 227 . 1 1 1 A 47 47 HIS N N 47 117.820 117.356 0.464 1 1 228 . 1 1 1 A 48 48 THR H H 48 8.136 8.425 -0.289 1 1 229 . 1 1 1 A 48 48 THR HA H 48 4.278 4.789 -0.511 1 1 230 . 1 1 1 A 48 48 THR CA C 48 60.038 58.652 1.386 1 1 231 . 1 1 1 A 48 48 THR CB C 48 70.070 69.719 0.351 1 1 232 . 1 1 1 A 48 48 THR N N 48 116.184 112.566 3.618 1 1 233 . 1 1 1 A 49 49 PRO HA H 49 4.621 4.537 0.084 1 1 234 . 1 1 1 A 49 49 PRO CA C 49 63.826 64.003 -0.177 1 1 235 . 1 1 1 A 49 49 PRO CB C 49 32.080 32.214 -0.134 1 1 236 . 1 1 1 A 50 50 SER H H 50 8.323 8.296 0.027 1 1 237 . 1 1 1 A 50 50 SER HA H 50 4.535 4.656 -0.121 1 1 238 . 1 1 1 A 50 50 SER CA C 50 59.133 59.705 -0.572 1 1 239 . 1 1 1 A 50 50 SER CB C 50 64.290 65.645 -1.355 1 1 240 . 1 1 1 A 50 50 SER N N 50 115.177 113.688 1.489 1 1 241 . 1 1 1 A 51 51 SER H H 51 8.136 8.715 -0.579 1 1 242 . 1 1 1 A 51 51 SER HA H 51 4.689 4.232 0.457 1 1 243 . 1 1 1 A 51 51 SER CA C 51 58.434 61.469 -3.035 1 1 244 . 1 1 1 A 51 51 SER CB C 51 64.500 63.134 1.366 1 1 245 . 1 1 1 A 51 51 SER N N 51 116.184 116.908 -0.724 1 1 246 . 1 1 1 A 52 52 LEU H H 52 8.198 7.470 0.728 1 1 247 . 1 1 1 A 52 52 LEU HA H 52 4.515 4.128 0.387 1 1 248 . 1 1 1 A 52 52 LEU CA C 52 56.647 58.802 -2.155 1 1 249 . 1 1 1 A 52 52 LEU CB C 52 41.130 41.872 -0.742 1 1 250 . 1 1 1 A 52 52 LEU N N 52 122.316 122.575 -0.259 1 1 251 . 1 1 1 A 53 53 PRO HA H 53 4.409 4.371 0.038 1 1 252 . 1 1 1 A 53 53 PRO CA C 53 65.350 64.617 0.733 1 1 253 . 1 1 1 A 53 53 PRO CB C 53 31.600 31.521 0.079 1 1 254 . 1 1 1 A 54 54 GLU H H 54 7.995 8.321 -0.326 1 1 255 . 1 1 1 A 54 54 GLU HA H 54 4.277 4.288 -0.011 1 1 256 . 1 1 1 A 54 54 GLU CA C 54 58.200 59.591 -1.391 1 1 257 . 1 1 1 A 54 54 GLU CB C 54 28.970 29.314 -0.344 1 1 258 . 1 1 1 A 54 54 GLU N N 54 117.669 118.857 -1.188 1 1 259 . 1 1 1 A 55 55 LYS H H 55 8.047 7.663 0.384 1 1 260 . 1 1 1 A 55 55 LYS HA H 55 4.353 4.159 0.194 1 1 261 . 1 1 1 A 55 55 LYS CA C 55 57.687 58.199 -0.512 1 1 262 . 1 1 1 A 55 55 LYS CB C 55 33.410 32.242 1.168 1 1 263 . 1 1 1 A 55 55 LYS N N 55 117.513 117.383 0.130 1 1 264 . 1 1 1 A 56 56 VAL H H 56 7.722 7.643 0.079 1 1 265 . 1 1 1 A 56 56 VAL HA H 56 4.301 4.278 0.023 1 1 266 . 1 1 1 A 56 56 VAL CA C 56 63.111 62.344 0.767 1 1 267 . 1 1 1 A 56 56 VAL CB C 56 33.410 31.850 1.560 1 1 268 . 1 1 1 A 56 56 VAL N N 56 113.389 118.901 -5.512 1 1 269 . 1 1 1 A 57 57 THR H H 57 7.885 7.874 0.011 1 1 270 . 1 1 1 A 57 57 THR HA H 57 4.288 3.873 0.415 1 1 271 . 1 1 1 A 57 57 THR CA C 57 65.930 67.151 -1.221 1 1 272 . 1 1 1 A 57 57 THR CB C 57 70.230 67.709 2.521 1 1 273 . 1 1 1 A 57 57 THR N N 57 115.797 114.762 1.035 1 1 274 . 1 1 1 A 58 58 PRO HA H 58 4.526 4.419 0.107 1 1 275 . 1 1 1 A 58 58 PRO CA C 58 65.111 65.884 -0.773 1 1 276 . 1 1 1 A 58 58 PRO CB C 58 31.600 30.820 0.780 1 1 277 . 1 1 1 A 59 59 LEU H H 59 7.744 7.658 0.086 1 1 278 . 1 1 1 A 59 59 LEU HA H 59 4.367 4.125 0.242 1 1 279 . 1 1 1 A 59 59 LEU CA C 59 56.267 56.795 -0.528 1 1 280 . 1 1 1 A 59 59 LEU CB C 59 42.760 42.292 0.468 1 1 281 . 1 1 1 A 59 59 LEU N N 59 116.041 116.442 -0.401 1 1 282 . 1 1 1 A 60 60 ILE H H 60 7.450 7.504 -0.054 1 1 283 . 1 1 1 A 60 60 ILE HA H 60 4.411 4.214 0.197 1 1 284 . 1 1 1 A 60 60 ILE CA C 60 61.040 62.193 -1.153 1 1 285 . 1 1 1 A 60 60 ILE CB C 60 39.310 39.158 0.152 1 1 286 . 1 1 1 A 60 60 ILE N N 60 114.245 117.642 -3.397 1 1 287 . 1 1 1 A 61 61 THR H H 61 7.861 8.443 -0.582 1 1 288 . 1 1 1 A 61 61 THR HA H 61 4.215 4.903 -0.688 1 1 289 . 1 1 1 A 61 61 THR CA C 61 59.556 58.636 0.920 1 1 290 . 1 1 1 A 61 61 THR CB C 61 70.240 71.159 -0.919 1 1 291 . 1 1 1 A 61 61 THR N N 61 116.433 111.876 4.557 1 1 292 . 1 1 1 A 62 62 PRO HA H 62 4.564 4.238 0.326 1 1 293 . 1 1 1 A 62 62 PRO CA C 62 63.858 65.901 -2.043 1 1 294 . 1 1 1 A 62 62 PRO CB C 62 32.170 31.469 0.701 1 1 295 . 1 1 1 A 63 63 GLY H H 63 8.445 8.210 0.235 1 1 296 . 1 1 1 A 63 63 GLY HA2 H 63 4.095 3.859 0.236 1 1 297 . 1 1 1 A 63 63 GLY HA3 H 63 4.095 3.860 0.235 1 1 298 . 1 1 1 A 63 63 GLY CA C 63 45.746 45.456 0.290 1 1 299 . 1 1 1 A 63 63 GLY N N 63 109.077 107.366 1.711 1 1 300 . 1 1 1 A 64 64 SER H H 64 8.097 7.857 0.240 1 1 301 . 1 1 1 A 64 64 SER HA H 64 4.547 4.614 -0.067 1 1 302 . 1 1 1 A 64 64 SER CA C 64 58.689 58.072 0.617 1 1 303 . 1 1 1 A 64 64 SER CB C 64 64.320 64.985 -0.665 1 1 304 . 1 1 1 A 64 64 SER N N 64 115.238 116.509 -1.271 1 1 305 . 1 1 1 A 65 65 ALA H H 65 8.271 8.814 -0.543 1 1 306 . 1 1 1 A 65 65 ALA HA H 65 4.516 4.180 0.336 1 1 307 . 1 1 1 A 65 65 ALA CA C 65 52.738 53.767 -1.029 1 1 308 . 1 1 1 A 65 65 ALA CB C 65 19.580 19.676 -0.096 1 1 309 . 1 1 1 A 65 65 ALA N N 65 125.566 126.429 -0.863 1 1 310 . 1 1 1 A 66 66 SER H H 66 8.224 7.791 0.433 1 1 311 . 1 1 1 A 66 66 SER HA H 66 4.633 4.902 -0.269 1 1 312 . 1 1 1 A 66 66 SER CA C 66 58.527 57.026 1.501 1 1 313 . 1 1 1 A 66 66 SER CB C 66 64.320 65.819 -1.499 1 1 314 . 1 1 1 A 66 66 SER N N 66 115.270 112.288 2.982 1 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Assigned_chem_shift_list_ID _SPARTA_output.Conformer_ID _SPARTA_output.Entity_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Entity_delta_chem_shifts_ID 1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1 2 1 1 1 "RMS(OBS, PRED)" CA 65 1.280 1 3 1 1 1 "RMS(OBS, PRED)" CB 54 0.910 1 4 1 1 1 "RMS(OBS, PRED)" H 59 0.430 1 5 1 1 1 "RMS(OBS, PRED)" HA 74 0.270 1 6 1 1 1 "RMS(OBS, PRED)" N 59 2.146 1 stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Conformer_type "average" _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Assigned_chem_shift_list_ID _Delta_CS.Atom_chem_shift_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.PDB_asym_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entity_delta_chem_shifts_ID 1 4 . 1 1 A 2 2 GLY H H 2 8.525 8.392 0.133 2 1 5 . 1 1 A 2 2 GLY HA2 H 2 4.295 4.314 -0.019 2 1 6 . 1 1 A 2 2 GLY HA3 H 2 4.295 4.315 -0.020 2 1 7 . 1 1 A 2 2 GLY CA C 2 45.194 45.836 -0.642 2 1 8 . 1 1 A 2 2 GLY N N 2 109.434 111.544 -2.110 2 1 9 . 1 1 A 3 3 PRO HA H 3 4.549 4.435 0.114 2 1 10 . 1 1 A 3 3 PRO CA C 3 64.249 64.619 -0.370 2 1 11 . 1 1 A 3 3 PRO CB C 3 32.230 32.079 0.151 2 1 12 . 1 1 A 4 4 VAL H H 4 7.854 7.619 0.235 2 1 13 . 1 1 A 4 4 VAL HA H 4 4.183 3.918 0.265 2 1 14 . 1 1 A 4 4 VAL CA C 4 62.934 64.991 -2.057 2 1 15 . 1 1 A 4 4 VAL CB C 4 32.660 31.992 0.668 2 1 16 . 1 1 A 4 4 VAL N N 4 117.083 116.250 0.833 2 1 17 . 1 1 A 5 5 ASP H H 5 8.160 8.389 -0.229 2 1 18 . 1 1 A 5 5 ASP HA H 5 4.734 4.592 0.142 2 1 19 . 1 1 A 5 5 ASP CA C 5 54.120 55.816 -1.696 2 1 20 . 1 1 A 5 5 ASP CB C 5 40.560 40.515 0.045 2 1 21 . 1 1 A 5 5 ASP N N 5 122.006 120.795 1.211 2 1 22 . 1 1 A 6 6 LYS H H 6 8.101 8.063 0.038 2 1 23 . 1 1 A 6 6 LYS HA H 6 4.256 3.973 0.283 2 1 24 . 1 1 A 6 6 LYS CA C 6 57.127 58.000 -0.873 2 1 25 . 1 1 A 6 6 LYS CB C 6 32.990 31.988 1.002 2 1 26 . 1 1 A 6 6 LYS N N 6 120.893 118.243 2.650 2 1 27 . 1 1 A 7 7 GLY H H 7 8.268 8.207 0.061 2 1 28 . 1 1 A 7 7 GLY HA2 H 7 4.059 3.861 0.198 2 1 29 . 1 1 A 7 7 GLY HA3 H 7 4.059 3.875 0.184 2 1 30 . 1 1 A 7 7 GLY CA C 7 45.593 46.858 -1.265 2 1 31 . 1 1 A 7 7 GLY N N 7 108.006 108.501 -0.495 2 1 32 . 1 1 A 8 8 SER H H 8 7.885 7.748 0.137 2 1 33 . 1 1 A 8 8 SER HA H 8 4.783 4.668 0.115 2 1 34 . 1 1 A 8 8 SER CA C 8 57.002 55.680 1.322 2 1 35 . 1 1 A 8 8 SER CB C 8 64.180 64.632 -0.452 2 1 36 . 1 1 A 8 8 SER N N 8 115.797 113.811 1.986 2 1 37 . 1 1 A 9 9 PRO HA H 9 4.470 4.264 0.206 2 1 38 . 1 1 A 9 9 PRO CA C 9 64.184 64.325 -0.141 2 1 39 . 1 1 A 9 9 PRO CB C 9 32.130 31.854 0.276 2 1 40 . 1 1 A 10 10 PHE H H 10 7.876 7.926 -0.050 2 1 41 . 1 1 A 10 10 PHE HA H 10 4.617 4.396 0.221 2 1 42 . 1 1 A 10 10 PHE CA C 10 59.080 60.263 -1.183 2 1 43 . 1 1 A 10 10 PHE CB C 10 39.360 39.228 0.132 2 1 44 . 1 1 A 10 10 PHE N N 10 117.498 118.636 -1.138 2 1 45 . 1 1 A 11 11 TYR H H 11 7.397 7.687 -0.290 2 1 46 . 1 1 A 11 11 TYR HA H 11 4.293 4.135 0.158 2 1 47 . 1 1 A 11 11 TYR CA C 11 58.921 61.028 -2.107 2 1 48 . 1 1 A 11 11 TYR CB C 11 38.460 37.900 0.560 2 1 49 . 1 1 A 11 11 TYR N N 11 118.430 120.426 -1.996 2 1 50 . 1 1 A 12 12 TYR H H 12 7.426 6.894 0.532 2 1 51 . 1 1 A 12 12 TYR HA H 12 4.343 3.899 0.444 2 1 52 . 1 1 A 12 12 TYR CA C 12 58.921 60.754 -1.833 2 1 53 . 1 1 A 12 12 TYR CB C 12 38.810 36.995 1.815 2 1 54 . 1 1 A 12 12 TYR N N 12 119.816 117.891 1.925 2 1 55 . 1 1 A 13 13 ASP H H 13 7.946 8.015 -0.069 2 1 56 . 1 1 A 13 13 ASP HA H 13 4.714 4.369 0.345 2 1 57 . 1 1 A 13 13 ASP CA C 13 53.888 54.661 -0.773 2 1 58 . 1 1 A 13 13 ASP CB C 13 38.720 39.637 -0.917 2 1 59 . 1 1 A 13 13 ASP N N 13 119.791 120.406 -0.615 2 1 60 . 1 1 A 14 14 TRP H H 14 7.898 8.003 -0.105 2 1 61 . 1 1 A 14 14 TRP HA H 14 4.412 4.417 -0.005 2 1 62 . 1 1 A 14 14 TRP CA C 14 58.926 59.861 -0.935 2 1 63 . 1 1 A 14 14 TRP CB C 14 29.560 28.044 1.516 2 1 64 . 1 1 A 14 14 TRP N N 14 122.157 119.074 3.083 2 1 65 . 1 1 A 15 15 GLU H H 15 8.068 7.764 0.304 2 1 66 . 1 1 A 15 15 GLU HA H 15 4.170 3.197 0.973 2 1 67 . 1 1 A 15 15 GLU CA C 15 57.790 59.309 -1.519 2 1 68 . 1 1 A 15 15 GLU CB C 15 28.560 29.138 -0.578 2 1 69 . 1 1 A 15 15 GLU N N 15 117.706 121.391 -3.685 2 1 70 . 1 1 A 16 16 SER H H 16 7.839 7.433 0.406 2 1 71 . 1 1 A 16 16 SER HA H 16 4.476 4.024 0.452 2 1 72 . 1 1 A 16 16 SER CA C 16 59.602 62.269 -2.667 2 1 73 . 1 1 A 16 16 SER CB C 16 64.270 62.628 1.642 2 1 74 . 1 1 A 16 16 SER N N 16 114.103 118.091 -3.988 2 1 75 . 1 1 A 17 17 LEU H H 17 7.767 8.669 -0.902 2 1 76 . 1 1 A 17 17 LEU HA H 17 4.092 3.923 0.169 2 1 77 . 1 1 A 17 17 LEU CA C 17 56.227 57.586 -1.359 2 1 78 . 1 1 A 17 17 LEU CB C 17 42.740 41.389 1.351 2 1 79 . 1 1 A 17 17 LEU N N 17 122.451 122.294 0.157 2 1 80 . 1 1 A 18 18 GLN H H 18 8.116 7.533 0.583 2 1 81 . 1 1 A 18 18 GLN HA H 18 4.301 3.995 0.306 2 1 82 . 1 1 A 18 18 GLN CA C 18 57.390 58.072 -0.682 2 1 83 . 1 1 A 18 18 GLN CB C 18 28.940 28.915 0.025 2 1 84 . 1 1 A 18 18 GLN N N 18 119.059 118.166 0.893 2 1 85 . 1 1 A 19 19 LEU H H 19 7.981 7.768 0.213 2 1 86 . 1 1 A 19 19 LEU HA H 19 4.343 3.895 0.448 2 1 87 . 1 1 A 19 19 LEU CA C 19 56.891 58.144 -1.253 2 1 88 . 1 1 A 19 19 LEU CB C 19 42.490 41.651 0.839 2 1 89 . 1 1 A 19 19 LEU N N 19 120.130 120.020 0.110 2 1 90 . 1 1 A 20 20 GLY H H 20 8.229 8.663 -0.434 2 1 91 . 1 1 A 20 20 GLY HA2 H 20 3.917 3.701 0.216 2 1 92 . 1 1 A 20 20 GLY HA3 H 20 3.917 3.713 0.204 2 1 93 . 1 1 A 20 20 GLY CA C 20 47.422 47.338 0.084 2 1 94 . 1 1 A 20 20 GLY N N 20 105.581 106.233 -0.652 2 1 95 . 1 1 A 21 21 GLY H H 21 8.257 8.642 -0.385 2 1 96 . 1 1 A 21 21 GLY HA2 H 21 3.984 3.732 0.252 2 1 97 . 1 1 A 21 21 GLY HA3 H 21 3.984 3.770 0.214 2 1 98 . 1 1 A 21 21 GLY CA C 21 47.644 47.384 0.260 2 1 99 . 1 1 A 21 21 GLY N N 21 107.420 110.226 -2.806 2 1 100 . 1 1 A 22 22 LEU H H 22 7.931 7.676 0.255 2 1 101 . 1 1 A 22 22 LEU HA H 22 4.245 4.120 0.125 2 1 102 . 1 1 A 22 22 LEU CA C 22 58.433 57.653 0.780 2 1 103 . 1 1 A 22 22 LEU CB C 22 42.370 41.706 0.664 2 1 104 . 1 1 A 22 22 LEU N N 22 120.980 122.454 -1.474 2 1 105 . 1 1 A 23 23 ILE H H 23 8.119 7.990 0.129 2 1 106 . 1 1 A 23 23 ILE HA H 23 3.794 3.756 0.038 2 1 107 . 1 1 A 23 23 ILE CA C 23 65.285 64.536 0.749 2 1 108 . 1 1 A 23 23 ILE N N 23 117.257 120.078 -2.821 2 1 109 . 1 1 A 24 24 PHE H H 24 8.251 8.991 -0.740 2 1 110 . 1 1 A 24 24 PHE HA H 24 4.317 4.126 0.191 2 1 111 . 1 1 A 24 24 PHE CA C 24 61.466 61.487 -0.021 2 1 112 . 1 1 A 24 24 PHE CB C 24 39.630 39.143 0.487 2 1 113 . 1 1 A 24 24 PHE N N 24 118.423 121.063 -2.640 2 1 114 . 1 1 A 25 25 GLY H H 25 8.731 8.180 0.551 2 1 115 . 1 1 A 25 25 GLY HA2 H 25 3.712 3.698 0.014 2 1 116 . 1 1 A 25 25 GLY HA3 H 25 3.712 3.738 -0.026 2 1 117 . 1 1 A 25 25 GLY CA C 25 47.650 47.459 0.191 2 1 118 . 1 1 A 25 25 GLY N N 25 104.808 106.427 -1.619 2 1 119 . 1 1 A 26 26 GLY H H 26 8.676 8.063 0.613 2 1 120 . 1 1 A 26 26 GLY HA2 H 26 3.740 3.733 0.007 2 1 121 . 1 1 A 26 26 GLY HA3 H 26 3.740 3.739 0.001 2 1 122 . 1 1 A 26 26 GLY CA C 26 47.847 46.902 0.945 2 1 123 . 1 1 A 26 26 GLY N N 26 109.323 110.151 -0.828 2 1 124 . 1 1 A 27 27 LEU H H 27 8.405 8.886 -0.481 2 1 125 . 1 1 A 27 27 LEU HA H 27 3.699 4.109 -0.410 2 1 126 . 1 1 A 27 27 LEU CA C 27 58.500 57.352 1.148 2 1 127 . 1 1 A 27 27 LEU CB C 27 41.930 41.437 0.493 2 1 128 . 1 1 A 27 27 LEU N N 27 121.344 123.036 -1.692 2 1 129 . 1 1 A 28 28 LEU H H 28 8.073 8.214 -0.141 2 1 130 . 1 1 A 28 28 LEU HA H 28 3.948 3.801 0.147 2 1 131 . 1 1 A 28 28 LEU CA C 28 58.425 58.024 0.401 2 1 132 . 1 1 A 28 28 LEU CB C 28 41.690 41.149 0.541 2 1 133 . 1 1 A 28 28 LEU N N 28 118.260 119.028 -0.768 2 1 134 . 1 1 A 29 29 CYS H H 29 8.008 8.206 -0.198 2 1 135 . 1 1 A 29 29 CYS HA H 29 4.103 4.046 0.057 2 1 136 . 1 1 A 29 29 CYS CA C 29 64.411 63.015 1.396 2 1 137 . 1 1 A 29 29 CYS N N 29 116.229 117.276 -1.047 2 1 138 . 1 1 A 30 30 ILE H H 30 8.217 8.077 0.140 2 1 139 . 1 1 A 30 30 ILE HA H 30 3.653 3.741 -0.088 2 1 140 . 1 1 A 30 30 ILE CA C 30 65.665 65.292 0.373 2 1 141 . 1 1 A 30 30 ILE CB C 30 37.490 37.443 0.047 2 1 142 . 1 1 A 30 30 ILE N N 30 118.426 120.144 -1.718 2 1 143 . 1 1 A 31 31 ALA H H 31 8.586 7.909 0.677 2 1 144 . 1 1 A 31 31 ALA HA H 31 3.994 4.090 -0.096 2 1 145 . 1 1 A 31 31 ALA CA C 31 55.685 54.843 0.842 2 1 146 . 1 1 A 31 31 ALA CB C 31 17.870 18.321 -0.451 2 1 147 . 1 1 A 31 31 ALA N N 31 121.322 124.008 -2.686 2 1 148 . 1 1 A 32 32 GLY H H 32 8.674 8.587 0.087 2 1 149 . 1 1 A 32 32 GLY HA2 H 32 3.700 3.623 0.077 2 1 150 . 1 1 A 32 32 GLY HA3 H 32 3.700 3.625 0.075 2 1 151 . 1 1 A 32 32 GLY CA C 32 47.932 47.395 0.537 2 1 152 . 1 1 A 32 32 GLY N N 32 104.616 105.978 -1.362 2 1 153 . 1 1 A 33 33 ILE H H 33 8.449 8.218 0.231 2 1 154 . 1 1 A 33 33 ILE HA H 33 3.719 3.918 -0.199 2 1 155 . 1 1 A 33 33 ILE CA C 33 66.057 63.327 2.730 2 1 156 . 1 1 A 33 33 ILE CB C 33 38.060 37.295 0.765 2 1 157 . 1 1 A 33 33 ILE N N 33 121.743 122.440 -0.697 2 1 158 . 1 1 A 34 34 ALA H H 34 8.657 7.971 0.686 2 1 159 . 1 1 A 34 34 ALA HA H 34 4.031 4.014 0.017 2 1 160 . 1 1 A 34 34 ALA CA C 34 55.914 55.385 0.529 2 1 161 . 1 1 A 34 34 ALA CB C 34 18.490 18.220 0.270 2 1 162 . 1 1 A 34 34 ALA N N 34 121.516 123.568 -2.052 2 1 163 . 1 1 A 35 35 LEU H H 35 8.741 7.735 1.006 2 1 164 . 1 1 A 35 35 LEU HA H 35 4.028 4.061 -0.033 2 1 165 . 1 1 A 35 35 LEU CA C 35 58.299 57.796 0.503 2 1 166 . 1 1 A 35 35 LEU CB C 35 42.180 41.254 0.926 2 1 167 . 1 1 A 35 35 LEU N N 35 118.557 119.867 -1.310 2 1 168 . 1 1 A 36 36 ALA H H 36 8.533 7.755 0.778 2 1 169 . 1 1 A 36 36 ALA HA H 36 4.284 4.091 0.193 2 1 170 . 1 1 A 36 36 ALA CA C 36 55.480 55.260 0.220 2 1 171 . 1 1 A 36 36 ALA CB C 36 18.720 18.056 0.664 2 1 172 . 1 1 A 36 36 ALA N N 36 123.154 120.562 2.592 2 1 173 . 1 1 A 37 37 LEU H H 37 8.754 8.006 0.748 2 1 174 . 1 1 A 37 37 LEU HA H 37 4.246 4.039 0.207 2 1 175 . 1 1 A 37 37 LEU CA C 37 57.347 57.542 -0.195 2 1 176 . 1 1 A 37 37 LEU CB C 37 42.370 41.871 0.499 2 1 177 . 1 1 A 37 37 LEU N N 37 117.400 120.834 -3.434 2 1 178 . 1 1 A 38 38 SER H H 38 8.086 7.865 0.221 2 1 179 . 1 1 A 38 38 SER HA H 38 4.416 4.351 0.065 2 1 180 . 1 1 A 38 38 SER CA C 38 60.698 60.079 0.619 2 1 181 . 1 1 A 38 38 SER CB C 38 64.400 63.032 1.368 2 1 182 . 1 1 A 38 38 SER N N 38 112.848 113.106 -0.258 2 1 183 . 1 1 A 39 39 GLY H H 39 7.966 8.868 -0.902 2 1 184 . 1 1 A 39 39 GLY HA2 H 39 4.171 4.093 0.078 2 1 185 . 1 1 A 39 39 GLY HA3 H 39 4.171 4.095 0.076 2 1 186 . 1 1 A 39 39 GLY CA C 39 46.592 45.318 1.274 2 1 187 . 1 1 A 39 39 GLY N N 39 109.679 109.584 0.095 2 1 188 . 1 1 A 40 40 LYS H H 40 8.084 7.828 0.256 2 1 189 . 1 1 A 40 40 LYS HA H 40 4.369 4.134 0.235 2 1 190 . 1 1 A 40 40 LYS CA C 40 57.421 58.129 -0.708 2 1 191 . 1 1 A 40 40 LYS CB C 40 33.400 32.589 0.811 2 1 192 . 1 1 A 40 40 LYS N N 40 119.316 120.072 -0.756 2 1 193 . 1 1 A 41 41 CYS H H 41 8.175 7.948 0.227 2 1 194 . 1 1 A 41 41 CYS HA H 41 4.553 4.084 0.469 2 1 195 . 1 1 A 41 41 CYS CA C 41 59.606 62.030 -2.424 2 1 196 . 1 1 A 41 41 CYS CB C 41 28.320 27.459 0.861 2 1 197 . 1 1 A 41 41 CYS N N 41 115.777 118.571 -2.794 2 1 198 . 1 1 A 42 42 LYS H H 42 8.038 8.005 0.033 2 1 199 . 1 1 A 42 42 LYS HA H 42 4.089 4.065 0.024 2 1 200 . 1 1 A 42 42 LYS CA C 42 57.218 59.126 -1.908 2 1 201 . 1 1 A 42 42 LYS CB C 42 32.990 32.069 0.921 2 1 202 . 1 1 A 42 42 LYS N N 42 121.228 118.112 3.116 2 1 203 . 1 1 A 43 43 CYS H H 43 8.101 8.318 -0.217 2 1 204 . 1 1 A 43 43 CYS HA H 43 4.542 4.233 0.309 2 1 205 . 1 1 A 43 43 CYS CA C 43 59.627 61.915 -2.288 2 1 206 . 1 1 A 43 43 CYS CB C 43 27.890 26.546 1.344 2 1 207 . 1 1 A 43 43 CYS N N 43 117.640 118.159 -0.519 2 1 208 . 1 1 A 44 44 ARG H H 44 8.101 7.711 0.390 2 1 209 . 1 1 A 44 44 ARG HA H 44 4.420 4.239 0.181 2 1 210 . 1 1 A 44 44 ARG CA C 44 57.127 59.160 -2.033 2 1 211 . 1 1 A 44 44 ARG CB C 44 30.900 30.282 0.618 2 1 212 . 1 1 A 44 44 ARG N N 44 120.893 120.813 0.080 2 1 213 . 1 1 A 45 45 ARG H H 45 8.021 7.891 0.130 2 1 214 . 1 1 A 45 45 ARG HA H 45 4.389 4.520 -0.131 2 1 215 . 1 1 A 45 45 ARG CA C 45 56.652 56.337 0.315 2 1 216 . 1 1 A 45 45 ARG CB C 45 30.730 31.174 -0.444 2 1 217 . 1 1 A 45 45 ARG N N 45 118.963 116.164 2.799 2 1 218 . 1 1 A 46 46 ASN H H 46 8.203 8.462 -0.259 2 1 219 . 1 1 A 46 46 ASN HA H 46 4.767 4.460 0.307 2 1 220 . 1 1 A 46 46 ASN CA C 46 53.723 53.636 0.087 2 1 221 . 1 1 A 46 46 ASN CB C 46 39.270 39.488 -0.218 2 1 222 . 1 1 A 46 46 ASN N N 46 117.580 114.751 2.829 2 1 223 . 1 1 A 47 47 HIS H H 47 8.218 7.765 0.453 2 1 224 . 1 1 A 47 47 HIS HA H 47 4.874 4.477 0.397 2 1 225 . 1 1 A 47 47 HIS CA C 47 55.485 56.406 -0.921 2 1 226 . 1 1 A 47 47 HIS CB C 47 29.250 28.925 0.325 2 1 227 . 1 1 A 47 47 HIS N N 47 117.820 117.356 0.464 2 1 228 . 1 1 A 48 48 THR H H 48 8.136 8.425 -0.289 2 1 229 . 1 1 A 48 48 THR HA H 48 4.278 4.789 -0.511 2 1 230 . 1 1 A 48 48 THR CA C 48 60.038 58.652 1.386 2 1 231 . 1 1 A 48 48 THR CB C 48 70.070 69.719 0.351 2 1 232 . 1 1 A 48 48 THR N N 48 116.184 112.566 3.618 2 1 233 . 1 1 A 49 49 PRO HA H 49 4.621 4.537 0.084 2 1 234 . 1 1 A 49 49 PRO CA C 49 63.826 64.003 -0.177 2 1 235 . 1 1 A 49 49 PRO CB C 49 32.080 32.214 -0.134 2 1 236 . 1 1 A 50 50 SER H H 50 8.323 8.296 0.027 2 1 237 . 1 1 A 50 50 SER HA H 50 4.535 4.656 -0.121 2 1 238 . 1 1 A 50 50 SER CA C 50 59.133 59.705 -0.572 2 1 239 . 1 1 A 50 50 SER CB C 50 64.290 65.645 -1.355 2 1 240 . 1 1 A 50 50 SER N N 50 115.177 113.688 1.489 2 1 241 . 1 1 A 51 51 SER H H 51 8.136 8.715 -0.579 2 1 242 . 1 1 A 51 51 SER HA H 51 4.689 4.232 0.457 2 1 243 . 1 1 A 51 51 SER CA C 51 58.434 61.469 -3.035 2 1 244 . 1 1 A 51 51 SER CB C 51 64.500 63.134 1.366 2 1 245 . 1 1 A 51 51 SER N N 51 116.184 116.908 -0.724 2 1 246 . 1 1 A 52 52 LEU H H 52 8.198 7.470 0.728 2 1 247 . 1 1 A 52 52 LEU HA H 52 4.515 4.128 0.387 2 1 248 . 1 1 A 52 52 LEU CA C 52 56.647 58.802 -2.155 2 1 249 . 1 1 A 52 52 LEU CB C 52 41.130 41.872 -0.742 2 1 250 . 1 1 A 52 52 LEU N N 52 122.316 122.575 -0.259 2 1 251 . 1 1 A 53 53 PRO HA H 53 4.409 4.371 0.038 2 1 252 . 1 1 A 53 53 PRO CA C 53 65.350 64.617 0.733 2 1 253 . 1 1 A 53 53 PRO CB C 53 31.600 31.521 0.079 2 1 254 . 1 1 A 54 54 GLU H H 54 7.995 8.321 -0.326 2 1 255 . 1 1 A 54 54 GLU HA H 54 4.277 4.288 -0.011 2 1 256 . 1 1 A 54 54 GLU CA C 54 58.200 59.591 -1.391 2 1 257 . 1 1 A 54 54 GLU CB C 54 28.970 29.314 -0.344 2 1 258 . 1 1 A 54 54 GLU N N 54 117.669 118.857 -1.188 2 1 259 . 1 1 A 55 55 LYS H H 55 8.047 7.663 0.384 2 1 260 . 1 1 A 55 55 LYS HA H 55 4.353 4.159 0.194 2 1 261 . 1 1 A 55 55 LYS CA C 55 57.687 58.199 -0.512 2 1 262 . 1 1 A 55 55 LYS CB C 55 33.410 32.242 1.168 2 1 263 . 1 1 A 55 55 LYS N N 55 117.513 117.383 0.130 2 1 264 . 1 1 A 56 56 VAL H H 56 7.722 7.643 0.079 2 1 265 . 1 1 A 56 56 VAL HA H 56 4.301 4.278 0.023 2 1 266 . 1 1 A 56 56 VAL CA C 56 63.111 62.344 0.767 2 1 267 . 1 1 A 56 56 VAL CB C 56 33.410 31.850 1.560 2 1 268 . 1 1 A 56 56 VAL N N 56 113.389 118.901 -5.512 2 1 269 . 1 1 A 57 57 THR H H 57 7.885 7.874 0.011 2 1 270 . 1 1 A 57 57 THR HA H 57 4.288 3.873 0.415 2 1 271 . 1 1 A 57 57 THR CA C 57 65.930 67.151 -1.221 2 1 272 . 1 1 A 57 57 THR CB C 57 70.230 67.709 2.521 2 1 273 . 1 1 A 57 57 THR N N 57 115.797 114.762 1.035 2 1 274 . 1 1 A 58 58 PRO HA H 58 4.526 4.419 0.107 2 1 275 . 1 1 A 58 58 PRO CA C 58 65.111 65.884 -0.773 2 1 276 . 1 1 A 58 58 PRO CB C 58 31.600 30.820 0.780 2 1 277 . 1 1 A 59 59 LEU H H 59 7.744 7.658 0.086 2 1 278 . 1 1 A 59 59 LEU HA H 59 4.367 4.125 0.242 2 1 279 . 1 1 A 59 59 LEU CA C 59 56.267 56.795 -0.528 2 1 280 . 1 1 A 59 59 LEU CB C 59 42.760 42.292 0.468 2 1 281 . 1 1 A 59 59 LEU N N 59 116.041 116.442 -0.401 2 1 282 . 1 1 A 60 60 ILE H H 60 7.450 7.504 -0.054 2 1 283 . 1 1 A 60 60 ILE HA H 60 4.411 4.214 0.197 2 1 284 . 1 1 A 60 60 ILE CA C 60 61.040 62.193 -1.153 2 1 285 . 1 1 A 60 60 ILE CB C 60 39.310 39.158 0.152 2 1 286 . 1 1 A 60 60 ILE N N 60 114.245 117.642 -3.397 2 1 287 . 1 1 A 61 61 THR H H 61 7.861 8.443 -0.582 2 1 288 . 1 1 A 61 61 THR HA H 61 4.215 4.903 -0.688 2 1 289 . 1 1 A 61 61 THR CA C 61 59.556 58.636 0.920 2 1 290 . 1 1 A 61 61 THR CB C 61 70.240 71.159 -0.919 2 1 291 . 1 1 A 61 61 THR N N 61 116.433 111.876 4.557 2 1 292 . 1 1 A 62 62 PRO HA H 62 4.564 4.238 0.326 2 1 293 . 1 1 A 62 62 PRO CA C 62 63.858 65.901 -2.043 2 1 294 . 1 1 A 62 62 PRO CB C 62 32.170 31.469 0.701 2 1 295 . 1 1 A 63 63 GLY H H 63 8.445 8.210 0.235 2 1 296 . 1 1 A 63 63 GLY HA2 H 63 4.095 3.859 0.236 2 1 297 . 1 1 A 63 63 GLY HA3 H 63 4.095 3.860 0.235 2 1 298 . 1 1 A 63 63 GLY CA C 63 45.746 45.456 0.290 2 1 299 . 1 1 A 63 63 GLY N N 63 109.077 107.366 1.711 2 1 300 . 1 1 A 64 64 SER H H 64 8.097 7.857 0.240 2 1 301 . 1 1 A 64 64 SER HA H 64 4.547 4.614 -0.067 2 1 302 . 1 1 A 64 64 SER CA C 64 58.689 58.072 0.617 2 1 303 . 1 1 A 64 64 SER CB C 64 64.320 64.985 -0.665 2 1 304 . 1 1 A 64 64 SER N N 64 115.238 116.509 -1.271 2 1 305 . 1 1 A 65 65 ALA H H 65 8.271 8.814 -0.543 2 1 306 . 1 1 A 65 65 ALA HA H 65 4.516 4.180 0.336 2 1 307 . 1 1 A 65 65 ALA CA C 65 52.738 53.767 -1.029 2 1 308 . 1 1 A 65 65 ALA CB C 65 19.580 19.676 -0.096 2 1 309 . 1 1 A 65 65 ALA N N 65 125.566 126.429 -0.863 2 1 310 . 1 1 A 66 66 SER H H 66 8.224 7.791 0.433 2 1 311 . 1 1 A 66 66 SER HA H 66 4.633 4.902 -0.269 2 1 312 . 1 1 A 66 66 SER CA C 66 58.527 57.026 1.501 2 1 313 . 1 1 A 66 66 SER CB C 66 64.320 65.819 -1.499 2 1 314 . 1 1 A 66 66 SER N N 66 115.270 112.288 2.982 2 stop_ save_