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_