REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1utr_1_B DATA FIRST_RESID 4 DATA SEQUENCE ICPGFLQVLE ALLLGSESNY EAALKPFNPA SDLQNAGTQL KRLVDTLPQE DATA SEQUENCE TRINIVKLTE KILTSPLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 4.197 4.170 0.045 0.000 0.288 4 I C 0.000 176.159 176.117 0.070 0.000 1.063 4 I CA 0.000 61.311 61.300 0.019 0.000 1.566 4 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 5 C N 1.476 120.821 119.300 0.074 0.000 2.413 5 C HA -0.170 4.388 4.460 0.162 0.000 0.278 5 C C -0.197 174.901 174.990 0.181 0.000 1.224 5 C CA 4.779 63.874 59.018 0.130 0.000 1.732 5 C CB -1.246 26.544 27.740 0.084 0.000 2.050 5 C HN 0.008 8.267 8.230 0.047 0.000 0.463 6 P HA -0.104 4.379 4.420 0.106 0.000 0.210 6 P C 0.122 177.539 177.300 0.196 0.000 1.191 6 P CA 1.052 64.230 63.100 0.129 0.000 0.917 6 P CB -0.336 31.420 31.700 0.092 0.000 0.778 7 G N -2.735 106.212 108.800 0.244 0.000 2.661 7 G HA2 -0.086 4.124 3.960 0.416 0.000 0.292 7 G HA3 -0.086 4.174 3.960 0.500 0.000 0.292 7 G C -1.820 173.406 174.900 0.542 0.000 0.781 7 G CA 0.361 45.732 45.100 0.451 0.000 1.860 7 G HN -0.022 8.384 8.290 0.193 0.000 0.512 8 F N 5.762 125.871 119.950 0.265 0.000 2.510 8 F HA -0.116 4.364 4.527 -0.077 0.000 0.460 8 F C -1.336 174.509 175.800 0.076 0.000 0.883 8 F CA 0.522 58.550 58.000 0.046 0.000 0.631 8 F CB 0.256 39.219 39.000 -0.062 0.000 1.433 8 F HN -0.102 8.410 8.300 0.378 0.014 0.496 9 L N 1.697 122.824 121.223 -0.159 0.000 2.109 9 L HA -0.417 3.604 4.340 -0.531 0.000 0.207 9 L C 0.501 177.261 176.870 -0.184 0.000 1.086 9 L CA 3.472 58.145 54.840 -0.278 0.000 0.760 9 L CB 0.359 42.364 42.059 -0.090 0.000 0.910 9 L HN -0.604 7.672 8.230 0.078 0.000 0.437 10 Q N -2.988 116.781 119.800 -0.052 0.000 2.308 10 Q HA -0.375 3.944 4.340 -0.036 0.000 0.209 10 Q C 2.032 178.005 176.000 -0.044 0.000 0.985 10 Q CA 2.754 58.542 55.803 -0.026 0.000 0.881 10 Q CB -0.426 28.317 28.738 0.008 0.000 0.917 10 Q HN 0.384 8.667 8.270 0.021 0.000 0.443 11 V N -0.986 118.872 119.914 -0.094 0.000 2.992 11 V HA -0.122 3.972 4.120 -0.042 0.000 0.250 11 V C 1.835 177.837 176.094 -0.153 0.000 1.090 11 V CA 2.438 64.679 62.300 -0.098 0.000 1.101 11 V CB -0.463 31.313 31.823 -0.078 0.000 0.743 11 V HN -0.569 7.370 8.190 -0.132 0.172 0.468 12 L N 0.465 121.456 121.223 -0.385 0.000 2.046 12 L HA -0.424 3.745 4.340 -0.285 0.000 0.208 12 L C 1.897 178.696 176.870 -0.117 0.000 1.077 12 L CA 3.677 58.325 54.840 -0.320 0.000 0.747 12 L CB -0.283 41.528 42.059 -0.413 0.000 0.896 12 L HN -0.337 7.448 8.230 -0.519 0.134 0.432 13 E N -1.132 119.015 120.200 -0.089 0.000 2.042 13 E HA -0.279 4.054 4.350 -0.028 0.000 0.189 13 E C 1.817 178.426 176.600 0.015 0.000 0.974 13 E CA 3.150 59.531 56.400 -0.031 0.000 0.806 13 E CB -0.207 29.476 29.700 -0.029 0.000 0.769 13 E HN -0.143 8.141 8.360 -0.120 0.004 0.451 14 A N -2.116 120.728 122.820 0.039 0.000 2.084 14 A HA -0.221 4.312 4.320 0.090 -0.160 0.221 14 A C 1.228 178.931 177.584 0.199 0.000 1.161 14 A CA 2.347 54.455 52.037 0.119 0.000 0.653 14 A CB -0.240 18.839 19.000 0.130 0.000 0.802 14 A HN -0.586 7.568 8.150 0.007 0.000 0.457 15 L N -3.262 118.064 121.223 0.171 0.000 2.121 15 L HA -0.188 4.218 4.340 0.109 0.000 0.200 15 L C 0.704 177.590 176.870 0.025 0.000 1.077 15 L CA 2.758 57.673 54.840 0.127 0.000 0.766 15 L CB 0.939 43.080 42.059 0.137 0.000 0.931 15 L HN -0.466 7.586 8.230 0.103 0.239 0.452 16 L N -4.907 116.326 121.223 0.016 0.000 2.269 16 L HA -0.120 4.217 4.340 -0.006 0.000 0.200 16 L C 1.931 178.801 176.870 0.001 0.000 1.069 16 L CA 2.264 57.104 54.840 0.000 0.000 0.804 16 L CB 0.285 42.342 42.059 -0.003 0.000 0.987 16 L HN -0.448 7.791 8.230 0.014 0.000 0.468 17 L N -3.576 117.648 121.223 0.002 0.000 2.645 17 L HA 0.012 4.352 4.340 -0.000 0.000 0.234 17 L C 0.309 177.185 176.870 0.010 0.000 1.165 17 L CA -0.197 54.644 54.840 0.002 0.000 0.944 17 L CB -0.859 41.198 42.059 -0.004 0.000 1.149 17 L HN -0.781 7.375 8.230 -0.001 0.073 0.446 18 G N -3.021 105.791 108.800 0.020 0.000 2.816 18 G HA2 0.361 4.336 3.960 0.025 0.000 0.288 18 G HA3 0.361 4.576 3.960 0.057 -0.221 0.288 18 G C -2.632 172.281 174.900 0.021 0.000 1.334 18 G CA -0.594 44.526 45.100 0.032 0.000 0.978 18 G HN -0.727 7.464 8.290 0.019 0.110 0.493 19 S N -2.404 113.310 115.700 0.024 0.000 2.930 19 S HA 0.276 4.953 4.470 -0.008 -0.211 0.253 19 S C -0.242 174.365 174.600 0.012 0.000 1.083 19 S CA 0.212 58.416 58.200 0.007 0.000 0.836 19 S CB 2.746 65.949 63.200 0.005 0.000 0.814 19 S HN 0.064 8.490 8.310 0.036 -0.094 0.467 20 E N -2.730 117.494 120.200 0.040 0.000 2.374 20 E HA 0.016 4.417 4.350 0.086 0.000 0.281 20 E C -0.968 175.674 176.600 0.070 0.000 1.170 20 E CA 0.431 56.866 56.400 0.059 0.000 0.919 20 E CB 1.402 31.120 29.700 0.029 0.000 1.218 20 E HN -0.615 7.772 8.360 0.045 0.000 0.425 21 S N -0.223 115.530 115.700 0.088 0.000 1.620 21 S HA -0.400 4.106 4.470 0.061 0.000 0.239 21 S C 0.204 174.842 174.600 0.064 0.000 0.823 21 S CA 2.740 60.979 58.200 0.064 0.000 1.359 21 S CB -0.973 62.250 63.200 0.039 0.000 1.678 21 S HN 0.511 8.889 8.310 0.113 0.000 0.521 22 N N 0.409 119.154 118.700 0.074 0.000 2.333 22 N HA -0.138 4.618 4.740 0.027 0.000 0.178 22 N C 1.302 176.859 175.510 0.080 0.000 1.018 22 N CA 2.446 55.529 53.050 0.056 0.000 0.882 22 N CB -0.340 38.177 38.487 0.049 0.000 0.984 22 N HN -0.090 8.225 8.380 0.078 0.112 0.434 23 Y N 1.299 121.608 120.300 0.015 0.000 2.130 23 Y HA -0.390 4.179 4.550 0.032 0.000 0.287 23 Y C 1.197 177.125 175.900 0.046 0.000 1.124 23 Y CA 4.340 62.457 58.100 0.029 0.000 1.118 23 Y CB -0.026 38.448 38.460 0.024 0.000 0.994 23 Y HN 0.066 8.490 8.280 0.239 0.000 0.497 24 E N -1.316 118.995 120.200 0.185 0.000 2.051 24 E HA -0.427 3.918 4.350 -0.007 0.000 0.192 24 E C 1.536 178.121 176.600 -0.025 0.000 0.991 24 E CA 2.672 59.114 56.400 0.069 0.000 0.799 24 E CB -0.598 29.191 29.700 0.149 0.000 0.748 24 E HN 0.013 8.574 8.360 0.335 0.000 0.449 25 A N -2.023 120.796 122.820 -0.002 0.000 2.019 25 A HA -0.145 4.159 4.320 -0.027 0.000 0.219 25 A C 1.935 179.476 177.584 -0.071 0.000 1.164 25 A CA 2.476 54.496 52.037 -0.028 0.000 0.644 25 A CB -0.884 18.108 19.000 -0.012 0.000 0.805 25 A HN -0.312 7.757 8.150 0.037 0.102 0.449 26 A N -2.580 120.187 122.820 -0.088 0.000 2.014 26 A HA -0.100 4.156 4.320 -0.106 0.000 0.218 26 A C 0.573 178.097 177.584 -0.100 0.000 1.163 26 A CA 1.896 53.870 52.037 -0.104 0.000 0.652 26 A CB -0.059 18.886 19.000 -0.091 0.000 0.808 26 A HN -0.345 7.524 8.150 -0.079 0.233 0.449 27 L N -4.034 117.127 121.223 -0.103 0.000 2.492 27 L HA -0.159 4.413 4.340 0.386 0.000 0.223 27 L C 1.273 178.137 176.870 -0.010 0.000 1.132 27 L CA 0.807 55.676 54.840 0.048 0.000 0.850 27 L CB -0.087 41.931 42.059 -0.070 0.000 0.966 27 L HN -0.451 7.523 8.230 -0.171 0.154 0.454 28 K N 0.613 120.962 120.400 -0.084 0.000 2.034 28 K HA -0.285 4.010 4.320 -0.041 0.000 0.214 28 K C 0.275 176.792 176.600 -0.138 0.000 1.051 28 K CA 5.586 61.822 56.287 -0.085 0.000 0.931 28 K CB -2.329 30.119 32.500 -0.087 0.000 0.715 28 K HN -0.713 7.295 8.250 -0.093 0.186 0.446 29 P HA -0.157 4.118 4.420 -0.240 0.000 0.220 29 P C -0.076 176.995 177.300 -0.381 0.000 1.148 29 P CA 2.144 65.009 63.100 -0.393 0.000 0.803 29 P CB -0.290 31.042 31.700 -0.612 0.000 0.782 30 F N -6.008 113.927 119.950 -0.025 0.000 2.743 30 F HA 0.052 4.574 4.527 -0.008 0.000 0.297 30 F C -1.094 174.697 175.800 -0.015 0.000 1.131 30 F CA -0.446 57.544 58.000 -0.016 0.000 1.426 30 F CB -0.066 38.923 39.000 -0.019 0.000 1.116 30 F HN -0.575 7.367 8.300 -0.329 0.161 0.583 31 N N -2.226 116.540 118.700 0.109 0.000 2.669 31 N HA -0.295 4.471 4.740 0.043 0.000 0.266 31 N C -2.424 173.136 175.510 0.084 0.000 1.024 31 N CA -0.295 52.796 53.050 0.067 0.000 0.766 31 N CB -1.794 36.718 38.487 0.041 0.000 0.898 31 N HN -0.458 7.765 8.380 0.044 0.183 0.548 32 P HA -0.011 4.452 4.420 0.071 0.000 0.268 32 P C -0.530 176.801 177.300 0.052 0.000 1.205 32 P CA -0.100 63.045 63.100 0.074 0.000 0.771 32 P CB 0.400 32.145 31.700 0.075 0.000 0.858 33 A N 3.400 126.245 122.820 0.042 0.000 2.504 33 A HA -0.231 4.107 4.320 0.030 0.000 0.257 33 A C 1.408 179.013 177.584 0.035 0.000 1.136 33 A CA 0.875 52.931 52.037 0.033 0.000 0.823 33 A CB 0.462 19.477 19.000 0.026 0.000 1.085 33 A HN 0.014 8.187 8.150 0.039 0.000 0.521 34 S N -0.668 115.049 115.700 0.029 0.000 2.459 34 S HA -0.397 4.092 4.470 0.032 0.000 0.204 34 S C 1.776 176.396 174.600 0.034 0.000 1.102 34 S CA 3.959 62.177 58.200 0.030 0.000 1.258 34 S CB -0.383 62.831 63.200 0.023 0.000 1.033 34 S HN 0.290 8.615 8.310 0.025 0.000 0.398 35 D N 0.457 120.874 120.400 0.028 0.000 2.154 35 D HA -0.285 4.437 4.640 0.030 -0.064 0.190 35 D C 2.425 178.748 176.300 0.038 0.000 1.003 35 D CA 3.428 57.446 54.000 0.030 0.000 0.849 35 D CB -0.964 39.849 40.800 0.022 0.000 0.942 35 D HN 0.268 8.652 8.370 0.024 0.000 0.446 36 L N -1.953 119.292 121.223 0.037 0.000 2.030 36 L HA -0.468 3.895 4.340 0.040 0.000 0.222 36 L C 2.384 179.294 176.870 0.067 0.000 1.082 36 L CA 2.766 57.632 54.840 0.044 0.000 0.785 36 L CB -0.660 41.421 42.059 0.037 0.000 0.895 36 L HN -0.292 7.961 8.230 0.031 -0.005 0.439 37 Q N -1.865 117.977 119.800 0.070 0.000 2.096 37 Q HA -0.492 3.918 4.340 0.118 0.000 0.204 37 Q C 1.764 177.831 176.000 0.111 0.000 0.982 37 Q CA 3.980 59.841 55.803 0.098 0.000 0.850 37 Q CB -0.247 28.538 28.738 0.079 0.000 0.901 37 Q HN -0.178 8.126 8.270 0.057 0.000 0.422 38 N N -1.961 116.785 118.700 0.076 0.000 2.060 38 N HA -0.354 4.425 4.740 0.065 0.000 0.195 38 N C 1.696 177.245 175.510 0.064 0.000 1.028 38 N CA 2.994 56.082 53.050 0.063 0.000 0.861 38 N CB -0.623 37.889 38.487 0.041 0.000 1.029 38 N HN -0.782 7.544 8.380 0.062 0.091 0.428 39 A N -0.381 122.477 122.820 0.063 0.000 1.972 39 A HA -0.120 4.350 4.320 0.032 -0.131 0.219 39 A C 2.236 179.866 177.584 0.078 0.000 1.169 39 A CA 2.721 54.790 52.037 0.053 0.000 0.635 39 A CB -0.604 18.426 19.000 0.049 0.000 0.810 39 A HN 0.214 8.402 8.150 0.060 -0.002 0.446 40 G N -2.420 106.478 108.800 0.163 0.000 2.421 40 G HA2 -0.307 3.828 3.960 0.293 0.000 0.217 40 G HA3 -0.307 3.982 3.960 0.549 0.000 0.217 40 G C 1.314 176.300 174.900 0.143 0.000 1.143 40 G CA 1.804 47.109 45.100 0.341 0.000 0.784 40 G HN -0.401 7.849 8.290 0.157 0.134 0.541 41 T N 4.947 119.587 114.554 0.143 0.000 2.643 41 T HA -0.370 3.991 4.350 0.019 0.000 0.264 41 T C 2.368 176.990 174.700 -0.130 0.000 1.045 41 T CA 5.155 67.263 62.100 0.012 0.000 1.155 41 T CB -0.412 68.493 68.868 0.061 0.000 0.863 41 T HN -0.249 7.968 8.240 0.164 0.122 0.420 42 Q N 1.451 121.210 119.800 -0.069 0.000 2.096 42 Q HA -0.410 3.886 4.340 -0.073 0.000 0.204 42 Q C 2.004 177.922 176.000 -0.137 0.000 0.982 42 Q CA 3.728 59.484 55.803 -0.079 0.000 0.850 42 Q CB -0.295 28.421 28.738 -0.037 0.000 0.901 42 Q HN -0.573 7.686 8.270 -0.019 0.000 0.422 43 L N -1.554 119.575 121.223 -0.158 0.000 2.103 43 L HA -0.376 3.902 4.340 -0.104 0.000 0.215 43 L C 1.551 178.237 176.870 -0.306 0.000 1.080 43 L CA 3.346 58.073 54.840 -0.189 0.000 0.764 43 L CB -0.472 41.498 42.059 -0.148 0.000 0.890 43 L HN -0.057 8.040 8.230 -0.108 0.068 0.435 44 K N -2.066 118.031 120.400 -0.506 0.000 2.062 44 K HA -0.216 3.866 4.320 -0.397 0.000 0.205 44 K C 2.183 178.661 176.600 -0.203 0.000 1.051 44 K CA 2.292 58.320 56.287 -0.431 0.000 0.941 44 K CB -0.444 31.744 32.500 -0.521 0.000 0.719 44 K HN -0.295 7.471 8.250 -0.590 0.131 0.440 45 R N -0.943 119.462 120.500 -0.159 0.000 2.080 45 R HA -0.335 3.960 4.340 -0.075 0.000 0.236 45 R C 2.777 179.033 176.300 -0.073 0.000 1.137 45 R CA 3.489 59.535 56.100 -0.090 0.000 0.943 45 R CB -0.478 29.782 30.300 -0.067 0.000 0.846 45 R HN -0.828 7.244 8.270 -0.183 0.089 0.431 46 L N -2.459 118.719 121.223 -0.074 0.000 2.197 46 L HA -0.304 4.012 4.340 -0.040 0.000 0.215 46 L C 2.508 179.348 176.870 -0.049 0.000 1.095 46 L CA 2.739 57.548 54.840 -0.052 0.000 0.764 46 L CB -0.944 41.086 42.059 -0.049 0.000 0.897 46 L HN -0.148 8.030 8.230 -0.088 0.000 0.436 47 V N -1.755 118.119 119.914 -0.066 0.000 2.488 47 V HA -0.230 3.869 4.120 -0.036 0.000 0.246 47 V C 1.648 177.718 176.094 -0.039 0.000 1.046 47 V CA 3.463 65.733 62.300 -0.050 0.000 1.053 47 V CB -0.383 31.403 31.823 -0.063 0.000 0.679 47 V HN -0.380 7.593 8.190 -0.094 0.161 0.458 48 D N -2.295 118.078 120.400 -0.045 0.000 2.370 48 D HA 0.052 4.678 4.640 -0.025 0.000 0.230 48 D C -0.098 176.186 176.300 -0.026 0.000 1.143 48 D CA 1.478 55.459 54.000 -0.031 0.000 0.834 48 D CB -0.396 40.384 40.800 -0.032 0.000 0.944 48 D HN -0.159 8.076 8.370 -0.060 0.099 0.504 49 T N -5.165 109.373 114.554 -0.026 0.000 3.043 49 T HA 0.129 4.468 4.350 -0.018 0.000 0.272 49 T C 0.094 174.785 174.700 -0.016 0.000 0.990 49 T CA -0.017 62.071 62.100 -0.021 0.000 0.897 49 T CB 1.078 69.932 68.868 -0.023 0.000 1.111 49 T HN -0.437 7.583 8.240 -0.030 0.202 0.529 50 L N 2.404 123.617 121.223 -0.016 0.000 2.332 50 L HA 0.564 4.898 4.340 -0.010 0.000 0.269 50 L C -2.014 174.850 176.870 -0.009 0.000 1.016 50 L CA -2.563 52.270 54.840 -0.012 0.000 0.809 50 L CB 0.011 42.064 42.059 -0.011 0.000 1.280 50 L HN -0.833 7.386 8.230 -0.019 0.000 0.447 51 P HA -0.040 4.376 4.420 -0.006 0.000 0.286 51 P C -0.265 177.031 177.300 -0.005 0.000 1.278 51 P CA -0.292 62.805 63.100 -0.006 0.000 0.785 51 P CB 0.547 32.244 31.700 -0.004 0.000 1.269 52 Q N -1.328 118.469 119.800 -0.004 0.000 2.134 52 Q HA -0.212 4.125 4.340 -0.004 0.000 0.195 52 Q C 2.271 178.270 176.000 -0.003 0.000 0.958 52 Q CA 3.678 59.479 55.803 -0.003 0.000 0.840 52 Q CB -0.194 28.542 28.738 -0.003 0.000 0.918 52 Q HN 0.322 8.590 8.270 -0.004 0.000 0.467 53 E N -0.567 119.632 120.200 -0.002 0.000 2.118 53 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 53 E C 2.090 178.689 176.600 -0.001 0.000 0.992 53 E CA 3.380 59.779 56.400 -0.001 0.000 0.804 53 E CB -0.403 29.297 29.700 -0.001 0.000 0.741 53 E HN 0.498 8.857 8.360 -0.002 0.000 0.458 54 T N -0.075 114.478 114.554 -0.002 0.000 2.915 54 T HA -0.183 4.166 4.350 -0.000 0.000 0.269 54 T C 1.977 176.676 174.700 -0.002 0.000 1.071 54 T CA 3.159 65.258 62.100 -0.002 0.000 1.132 54 T CB -0.862 68.004 68.868 -0.003 0.000 0.878 54 T HN 0.129 8.359 8.240 -0.002 0.009 0.479 55 R N 1.947 122.445 120.500 -0.003 0.000 2.056 55 R HA -0.185 4.153 4.340 -0.004 0.000 0.227 55 R C 2.008 178.308 176.300 -0.001 0.000 1.149 55 R CA 3.341 59.439 56.100 -0.003 0.000 0.937 55 R CB -0.054 30.244 30.300 -0.005 0.000 0.835 55 R HN -0.504 7.608 8.270 -0.003 0.156 0.430 56 I N -1.292 119.278 120.570 -0.000 0.000 2.657 56 I HA -0.498 3.672 4.170 0.001 0.000 0.261 56 I C 1.822 177.941 176.117 0.003 0.000 1.212 56 I CA 3.341 64.642 61.300 0.001 0.000 1.453 56 I CB -0.617 37.383 38.000 0.001 0.000 1.092 56 I HN -0.196 8.013 8.210 -0.001 0.000 0.452 57 N N 0.830 119.531 118.700 0.003 0.000 2.124 57 N HA -0.232 4.512 4.740 0.005 0.000 0.188 57 N C 1.945 177.460 175.510 0.008 0.000 1.045 57 N CA 3.133 56.186 53.050 0.005 0.000 0.846 57 N CB 0.251 38.740 38.487 0.004 0.000 1.020 57 N HN -0.321 7.966 8.380 0.002 0.094 0.432 58 I N -0.619 119.956 120.570 0.008 0.000 2.399 58 I HA -0.314 3.865 4.170 0.015 0.000 0.254 58 I C 2.330 178.457 176.117 0.016 0.000 1.146 58 I CA 2.779 64.087 61.300 0.013 0.000 1.412 58 I CB -1.240 36.767 38.000 0.012 0.000 1.076 58 I HN -0.162 8.051 8.210 0.005 0.000 0.432 59 V N -0.283 119.638 119.914 0.011 0.000 2.535 59 V HA -0.316 3.812 4.120 0.013 0.000 0.246 59 V C 1.393 177.494 176.094 0.012 0.000 1.045 59 V CA 3.859 66.165 62.300 0.010 0.000 1.058 59 V CB -0.657 31.168 31.823 0.003 0.000 0.689 59 V HN -0.151 8.010 8.190 0.007 0.033 0.461 60 K N -3.908 116.498 120.400 0.010 0.000 2.417 60 K HA 0.053 4.380 4.320 0.011 0.000 0.196 60 K C 0.607 177.215 176.600 0.013 0.000 1.023 60 K CA -0.290 56.003 56.287 0.010 0.000 1.122 60 K CB -0.779 31.726 32.500 0.007 0.000 0.850 60 K HN -0.136 7.917 8.250 0.008 0.202 0.521 61 L N -0.760 120.473 121.223 0.015 0.000 2.515 61 L HA 0.280 4.628 4.340 0.014 0.000 0.202 61 L C 0.667 177.551 176.870 0.023 0.000 1.056 61 L CA 2.215 57.065 54.840 0.016 0.000 0.847 61 L CB 0.541 42.609 42.059 0.014 0.000 1.131 61 L HN 0.170 8.270 8.230 0.016 0.140 0.484 62 T N 2.290 116.862 114.554 0.030 0.000 2.946 62 T HA -0.312 4.062 4.350 0.040 0.000 0.271 62 T C 2.137 176.863 174.700 0.043 0.000 1.104 62 T CA 4.848 66.974 62.100 0.043 0.000 1.114 62 T CB -0.723 68.183 68.868 0.063 0.000 0.867 62 T HN -0.088 8.054 8.240 0.028 0.115 0.513 63 E N 0.561 120.781 120.200 0.034 0.000 2.086 63 E HA -0.142 4.232 4.350 0.040 0.000 0.190 63 E C 1.089 177.704 176.600 0.024 0.000 0.975 63 E CA 2.608 59.027 56.400 0.032 0.000 0.813 63 E CB -0.177 29.538 29.700 0.025 0.000 0.768 63 E HN -0.000 8.321 8.360 0.029 0.056 0.457 64 K N -3.380 117.031 120.400 0.020 0.000 2.211 64 K HA -0.213 4.115 4.320 0.014 0.000 0.203 64 K C 1.437 178.046 176.600 0.015 0.000 1.050 64 K CA 2.307 58.603 56.287 0.015 0.000 0.945 64 K CB -0.114 32.394 32.500 0.012 0.000 0.732 64 K HN -0.621 7.559 8.250 0.019 0.082 0.451 65 I N -2.721 117.860 120.570 0.017 0.000 2.400 65 I HA -0.267 3.910 4.170 0.011 0.000 0.248 65 I C 0.970 177.096 176.117 0.015 0.000 1.109 65 I CA 2.153 63.462 61.300 0.015 0.000 1.425 65 I CB 0.495 38.505 38.000 0.017 0.000 1.094 65 I HN -0.443 7.754 8.210 0.021 0.025 0.425 66 L N -2.340 118.896 121.223 0.022 0.000 2.208 66 L HA 0.008 4.356 4.340 0.013 0.000 0.196 66 L C 1.293 178.175 176.870 0.020 0.000 1.130 66 L CA 2.146 56.998 54.840 0.022 0.000 0.791 66 L CB 1.039 43.120 42.059 0.037 0.000 0.969 66 L HN -0.669 7.472 8.230 0.028 0.106 0.468 67 T N -0.600 113.971 114.554 0.027 0.000 3.843 67 T HA 0.052 4.414 4.350 0.020 0.000 0.227 67 T C -0.139 174.572 174.700 0.018 0.000 1.043 67 T CA -1.521 60.593 62.100 0.023 0.000 1.012 67 T CB -2.086 66.799 68.868 0.028 0.000 1.279 67 T HN -0.012 8.248 8.240 0.034 0.000 0.730 68 S N 5.686 121.394 115.700 0.014 0.000 2.443 68 S HA 0.172 4.649 4.470 0.012 0.000 0.284 68 S C -0.876 173.730 174.600 0.010 0.000 1.206 68 S CA -1.361 56.846 58.200 0.011 0.000 1.074 68 S CB 0.114 63.320 63.200 0.009 0.000 0.963 68 S HN -0.404 7.838 8.310 0.013 0.076 0.501 69 P HA -0.018 4.407 4.420 0.009 0.000 0.300 69 P C -0.959 176.345 177.300 0.006 0.000 1.294 69 P CA -0.284 62.821 63.100 0.008 0.000 0.757 69 P CB 0.239 31.944 31.700 0.008 0.000 1.377 70 L N -5.742 115.484 121.223 0.006 0.000 5.699 70 L HA -0.304 4.038 4.340 0.004 0.000 0.276 70 L C 0.108 176.980 176.870 0.004 0.000 1.125 70 L CA 1.009 55.852 54.840 0.005 0.000 1.287 70 L CB -0.975 41.087 42.059 0.004 0.000 2.083 70 L HN 0.004 8.237 8.230 0.006 0.000 0.864 71 C N 0.000 119.302 119.300 0.003 0.000 0.000 71 C HA 0.000 4.462 4.460 0.003 0.000 0.000 71 C CA 0.000 59.020 59.018 0.003 0.000 0.000 71 C CB 0.000 27.741 27.740 0.002 0.000 0.000 71 C HN 0.000 8.232 8.230 0.003 0.000 0.000