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 1yeb_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC QQCHTIEEGG PNKVGPNLHG IFGRHSGQVK DATA SEQUENCE GYSYTDANIN KNVKWDEDSM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 -5 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 -5 T C 0.000 174.744 174.700 0.074 0.000 1.109 -5 T CA 0.000 62.142 62.100 0.070 0.000 1.349 -5 T CB 0.000 68.920 68.868 0.087 0.000 0.612 -4 E N 0.005 120.261 120.200 0.093 0.000 2.311 -4 E HA 0.663 5.031 4.350 0.030 0.000 0.281 -4 E C -1.847 174.840 176.600 0.145 0.000 0.905 -4 E CA -0.549 55.906 56.400 0.091 0.000 0.778 -4 E CB 2.187 31.914 29.700 0.045 0.000 1.240 -4 E HN 0.646 9.006 8.360 -0.000 0.000 0.410 -3 F N 2.429 122.385 119.950 0.010 0.000 2.561 -3 F HA 0.619 5.161 4.527 0.025 0.000 0.313 -3 F C -1.268 174.532 175.800 0.000 0.000 1.126 -3 F CA -0.570 57.437 58.000 0.010 0.000 0.918 -3 F CB 1.372 40.379 39.000 0.012 0.000 1.199 -3 F HN 0.287 8.587 8.300 -0.000 0.000 0.444 -2 K N 4.819 124.570 120.400 -1.080 0.000 2.328 -2 K HA 0.855 5.193 4.320 0.030 0.000 0.246 -2 K C -0.981 174.951 176.600 -1.113 0.000 0.955 -2 K CA -0.661 55.142 56.287 -0.807 0.000 0.817 -2 K CB 2.034 34.305 32.500 -0.383 0.000 1.208 -2 K HN 0.880 9.130 8.250 -0.000 0.000 0.432 2 S N 0.112 115.832 115.700 0.034 0.000 2.442 2 S HA 0.591 5.079 4.470 0.030 0.000 0.297 2 S C 1.359 176.010 174.600 0.086 0.000 1.131 2 S CA 0.733 58.961 58.200 0.047 0.000 1.092 2 S CB 1.215 64.433 63.200 0.031 0.000 0.998 2 S HN 1.650 9.960 8.310 -0.000 0.000 0.478 3 A N 5.652 128.533 122.820 0.102 0.000 1.933 3 A HA -0.022 4.317 4.320 0.030 0.000 0.218 3 A C 2.033 179.712 177.584 0.157 0.000 1.175 3 A CA 1.400 53.541 52.037 0.173 0.000 0.628 3 A CB -0.467 18.617 19.000 0.140 0.000 0.814 3 A HN 0.897 9.047 8.150 -0.000 0.000 0.444 4 K N -0.076 120.374 120.400 0.083 0.000 2.026 4 K HA -0.144 4.194 4.320 0.030 0.000 0.208 4 K C 2.062 178.660 176.600 -0.003 0.000 1.048 4 K CA 1.817 58.127 56.287 0.038 0.000 0.929 4 K CB -0.172 32.343 32.500 0.024 0.000 0.713 4 K HN 0.412 8.662 8.250 -0.000 0.000 0.439 5 K N -0.004 120.405 120.400 0.015 0.000 2.057 5 K HA -0.101 4.237 4.320 0.030 0.000 0.207 5 K C 2.239 178.835 176.600 -0.007 0.000 1.049 5 K CA 1.415 57.705 56.287 0.006 0.000 0.931 5 K CB -0.360 32.154 32.500 0.022 0.000 0.714 5 K HN 0.285 8.535 8.250 -0.000 0.000 0.440 6 G N 1.059 109.878 108.800 0.032 0.000 2.442 6 G HA2 -0.283 3.695 3.960 0.030 0.000 0.219 6 G HA3 -0.283 3.695 3.960 0.030 0.000 0.219 6 G C 1.611 176.380 174.900 -0.217 0.000 1.141 6 G CA 0.978 46.113 45.100 0.059 0.000 0.763 6 G HN 0.358 8.648 8.290 -0.000 0.000 0.554 7 A N 0.982 123.519 122.820 -0.472 0.000 1.865 7 A HA -0.092 4.246 4.320 0.030 0.000 0.217 7 A C 2.688 180.042 177.584 -0.383 0.000 1.191 7 A CA 3.000 54.498 52.037 -0.899 0.000 0.623 7 A CB -1.251 17.468 19.000 -0.467 0.000 0.826 7 A HN 0.535 8.685 8.150 -0.000 0.000 0.444 8 T N -1.522 112.926 114.554 -0.176 0.000 2.867 8 T HA -0.011 4.357 4.350 0.030 0.000 0.268 8 T C 1.837 176.510 174.700 -0.044 0.000 1.057 8 T CA 1.260 63.314 62.100 -0.078 0.000 1.136 8 T CB -0.471 68.373 68.868 -0.040 0.000 0.874 8 T HN 0.269 8.509 8.240 -0.000 0.000 0.466 9 L N -0.600 120.600 121.223 -0.039 0.000 2.046 9 L HA 0.063 4.421 4.340 0.030 0.000 0.208 9 L C 2.441 179.306 176.870 -0.009 0.000 1.077 9 L CA 1.493 56.333 54.840 0.000 0.000 0.747 9 L CB -0.554 41.524 42.059 0.032 0.000 0.896 9 L HN 0.213 8.443 8.230 -0.000 0.000 0.432 10 F N 1.189 121.050 119.950 -0.148 0.000 2.069 10 F HA -0.274 4.271 4.527 0.029 0.000 0.298 10 F C 2.552 178.296 175.800 -0.094 0.000 1.113 10 F CA 1.738 59.663 58.000 -0.126 0.000 1.214 10 F CB -0.143 38.761 39.000 -0.160 0.000 0.978 10 F HN -0.118 8.182 8.300 -0.000 0.000 0.474 11 K N -0.682 119.801 120.400 0.139 0.000 2.103 11 K HA -0.173 4.165 4.320 0.030 0.000 0.207 11 K C 1.952 178.524 176.600 -0.047 0.000 1.048 11 K CA 1.989 58.325 56.287 0.082 0.000 0.930 11 K CB -0.802 31.740 32.500 0.070 0.000 0.716 11 K HN 0.500 8.750 8.250 -0.000 0.000 0.444 12 T N -1.731 112.791 114.554 -0.055 0.000 3.057 12 T HA 0.128 4.496 4.350 0.030 0.000 0.254 12 T C 1.708 176.367 174.700 -0.069 0.000 1.094 12 T CA 0.019 62.090 62.100 -0.047 0.000 1.088 12 T CB 0.288 69.147 68.868 -0.015 0.000 0.934 12 T HN -0.005 8.235 8.240 -0.000 0.000 0.497 13 R N -0.606 119.806 120.500 -0.146 0.000 2.412 13 R HA 0.428 4.786 4.340 0.030 0.000 0.212 13 R C 1.700 177.766 176.300 -0.390 0.000 0.878 13 R CA 0.409 56.409 56.100 -0.166 0.000 1.022 13 R CB -0.455 29.809 30.300 -0.060 0.000 1.265 13 R HN 0.435 8.705 8.270 -0.000 0.000 0.620 14 C N -0.242 118.683 119.300 -0.624 0.000 2.478 14 C HA 0.195 4.673 4.460 0.030 0.000 0.397 14 C C 2.436 177.005 174.990 -0.702 0.000 1.360 14 C CA -0.244 58.306 59.018 -0.779 0.000 2.191 14 C CB -0.015 26.963 27.740 -1.269 0.000 2.654 14 C HN 0.433 8.663 8.230 -0.000 0.000 0.548 15 Q N 1.434 120.708 119.800 -0.877 0.000 2.268 15 Q HA -0.310 4.048 4.340 0.030 0.000 0.210 15 Q C 2.233 178.149 176.000 -0.140 0.000 0.988 15 Q CA 1.727 57.343 55.803 -0.312 0.000 0.883 15 Q CB -0.241 28.474 28.738 -0.039 0.000 0.911 15 Q HN 0.735 9.005 8.270 -0.000 0.000 0.430 16 Q N -1.022 118.671 119.800 -0.179 0.000 2.152 16 Q HA -0.209 4.149 4.340 0.030 0.000 0.206 16 Q C 1.224 177.150 176.000 -0.123 0.000 0.985 16 Q CA 1.792 57.527 55.803 -0.113 0.000 0.863 16 Q CB 0.038 28.715 28.738 -0.101 0.000 0.904 16 Q HN 0.562 8.832 8.270 -0.000 0.000 0.422 17 C N -0.663 118.518 119.300 -0.198 0.000 3.403 17 C HA 0.348 4.826 4.460 0.030 0.000 0.317 17 C C 0.110 174.860 174.990 -0.400 0.000 1.346 17 C CA -0.646 58.198 59.018 -0.291 0.000 1.743 17 C CB -0.190 27.314 27.740 -0.394 0.000 2.308 17 C HN 0.411 8.641 8.230 -0.000 0.000 0.675 18 H N 0.404 119.416 119.070 -0.097 0.000 2.821 18 H HA 0.452 5.027 4.556 0.031 0.000 0.373 18 H C -0.317 175.106 175.328 0.159 0.000 1.165 18 H CA 0.197 56.241 56.048 -0.007 0.000 1.154 18 H CB 1.898 31.655 29.762 -0.007 0.000 1.765 18 H HN 0.219 8.499 8.280 -0.000 0.000 0.549 19 T N -1.414 113.309 114.554 0.282 0.000 2.952 19 T HA 0.542 4.910 4.350 0.030 0.000 0.286 19 T C 0.703 175.527 174.700 0.207 0.000 1.024 19 T CA -0.704 61.537 62.100 0.236 0.000 1.029 19 T CB 1.665 70.602 68.868 0.116 0.000 1.094 19 T HN 0.627 8.867 8.240 -0.000 0.000 0.515 20 I N -1.305 119.318 120.570 0.088 0.000 4.779 20 I HA 0.308 4.496 4.170 0.030 0.000 0.339 20 I C 0.560 176.747 176.117 0.117 0.000 1.293 20 I CA -0.326 60.977 61.300 0.005 0.000 1.324 20 I CB 0.444 38.272 38.000 -0.287 0.000 1.424 20 I HN 0.684 8.894 8.210 -0.000 0.000 0.489 21 E N 2.398 122.638 120.200 0.068 0.000 2.404 21 E HA -0.012 4.356 4.350 0.030 0.000 0.261 21 E C -0.071 176.398 176.600 -0.219 0.000 1.074 21 E CA -0.086 56.310 56.400 -0.007 0.000 0.917 21 E CB 0.571 30.241 29.700 -0.050 0.000 0.965 21 E HN 0.079 8.438 8.360 -0.000 0.000 0.433 22 E N 0.599 120.381 120.200 -0.696 0.000 2.415 22 E HA 0.001 4.369 4.350 0.030 0.000 0.260 22 E C 0.355 176.789 176.600 -0.277 0.000 1.016 22 E CA 0.714 56.649 56.400 -0.774 0.000 0.924 22 E CB 0.382 29.617 29.700 -0.774 0.000 0.961 22 E HN 0.785 9.145 8.360 -0.000 0.000 0.459 23 G N 3.291 111.999 108.800 -0.152 0.000 2.136 23 G HA2 -0.225 3.753 3.960 0.030 0.000 0.242 23 G HA3 -0.225 3.753 3.960 0.030 0.000 0.242 23 G C 0.549 175.424 174.900 -0.040 0.000 0.989 23 G CA 0.088 45.145 45.100 -0.071 0.000 0.682 23 G HN 0.757 9.047 8.290 -0.000 0.000 0.522 24 G N 0.160 108.942 108.800 -0.031 0.000 2.476 24 G HA2 0.712 4.690 3.960 0.030 0.000 0.286 24 G HA3 0.712 4.690 3.960 0.030 0.000 0.286 24 G C -1.490 173.421 174.900 0.018 0.000 1.177 24 G CA -0.602 44.498 45.100 0.001 0.000 0.870 24 G HN 0.288 8.578 8.290 -0.000 0.000 0.528 25 P HA 0.112 4.532 4.420 -0.000 0.000 0.274 25 P C -0.601 176.721 177.300 0.036 0.000 1.231 25 P CA -0.644 62.473 63.100 0.028 0.000 0.790 25 P CB 1.238 32.952 31.700 0.024 0.000 0.951 26 N N 1.892 120.619 118.700 0.044 0.000 2.525 26 N HA 0.142 4.900 4.740 0.030 0.000 0.271 26 N C 0.669 176.206 175.510 0.046 0.000 1.194 26 N CA 0.091 53.172 53.050 0.051 0.000 0.964 26 N CB 1.030 39.594 38.487 0.130 0.000 1.126 26 N HN 0.415 8.795 8.380 -0.000 0.000 0.452 27 K N 0.345 120.755 120.400 0.017 0.000 2.071 27 K HA 0.279 4.618 4.320 0.030 0.000 0.308 27 K C 1.359 177.969 176.600 0.016 0.000 0.953 27 K CA -0.481 55.808 56.287 0.004 0.000 0.746 27 K CB -0.495 31.988 32.500 -0.029 0.000 3.469 27 K HN -0.002 8.248 8.250 -0.000 0.000 1.213 28 V N 1.726 121.609 119.914 -0.052 0.000 2.343 28 V HA -0.121 4.017 4.120 0.030 0.000 0.247 28 V C 1.296 177.375 176.094 -0.026 0.000 1.051 28 V CA 2.015 64.296 62.300 -0.032 0.000 1.036 28 V CB -0.566 31.209 31.823 -0.080 0.000 0.654 28 V HN 0.670 8.860 8.190 -0.000 0.000 0.451 29 G N -0.185 108.426 108.800 -0.316 0.000 2.509 29 G HA2 0.586 4.564 3.960 0.030 0.000 0.328 29 G HA3 0.586 4.564 3.960 0.030 0.000 0.328 29 G C -2.923 171.651 174.900 -0.543 0.000 1.194 29 G CA -1.310 43.435 45.100 -0.591 0.000 0.967 29 G HN 0.148 8.438 8.290 -0.000 0.000 0.488 30 P HA 0.047 4.467 4.420 -0.000 0.000 0.274 30 P C -0.248 177.015 177.300 -0.062 0.000 1.237 30 P CA -0.624 62.123 63.100 -0.588 0.000 0.793 30 P CB 0.873 32.195 31.700 -0.630 0.000 0.977 31 N N 1.617 120.299 118.700 -0.031 0.000 2.479 31 N HA 0.027 4.785 4.740 0.030 0.000 0.257 31 N C 0.346 175.852 175.510 -0.007 0.000 1.232 31 N CA 0.058 53.128 53.050 0.035 0.000 0.920 31 N CB 0.315 38.828 38.487 0.043 0.000 1.105 31 N HN 0.325 8.705 8.380 -0.000 0.000 0.444 32 L N 1.801 123.011 121.223 -0.021 0.000 2.808 32 L HA 0.149 4.507 4.340 0.030 0.000 0.246 32 L C 0.533 177.326 176.870 -0.128 0.000 1.153 32 L CA -0.439 54.310 54.840 -0.152 0.000 0.956 32 L CB -0.484 41.426 42.059 -0.249 0.000 1.270 32 L HN 0.601 8.831 8.230 -0.000 0.000 0.528 33 H N 0.698 119.707 119.070 -0.102 0.000 2.972 33 H HA 0.226 4.801 4.556 0.031 0.000 0.343 33 H C 1.322 176.604 175.328 -0.076 0.000 1.054 33 H CA 1.284 57.280 56.048 -0.086 0.000 1.412 33 H CB 0.789 30.516 29.762 -0.057 0.000 1.385 33 H HN 0.267 8.547 8.280 -0.000 0.000 0.600 34 G N 4.042 112.693 108.800 -0.249 0.000 2.168 34 G HA2 -0.360 3.618 3.960 0.030 0.000 0.257 34 G HA3 -0.360 3.618 3.960 0.030 0.000 0.257 34 G C 1.170 176.006 174.900 -0.107 0.000 0.997 34 G CA 0.616 45.651 45.100 -0.109 0.000 0.708 34 G HN 0.652 8.942 8.290 -0.000 0.000 0.520 35 I N -0.290 120.137 120.570 -0.237 0.000 2.264 35 I HA 0.031 4.219 4.170 0.030 0.000 0.248 35 I C 2.221 178.156 176.117 -0.304 0.000 1.111 35 I CA 1.412 62.499 61.300 -0.355 0.000 1.382 35 I CB -0.313 37.270 38.000 -0.696 0.000 1.060 35 I HN 0.224 8.434 8.210 -0.000 0.000 0.418 36 F N 0.080 119.979 119.950 -0.085 0.000 2.771 36 F HA 0.133 4.675 4.527 0.026 0.000 0.299 36 F C 2.272 178.050 175.800 -0.036 0.000 1.177 36 F CA 0.745 58.721 58.000 -0.040 0.000 1.450 36 F CB -0.783 38.165 39.000 -0.087 0.000 1.114 36 F HN 0.141 8.441 8.300 -0.000 0.000 0.587 37 G N -0.702 108.151 108.800 0.088 0.000 3.159 37 G HA2 0.177 4.155 3.960 0.030 0.000 0.232 37 G HA3 0.177 4.155 3.960 0.030 0.000 0.232 37 G C 0.778 175.696 174.900 0.029 0.000 1.116 37 G CA -0.213 44.918 45.100 0.052 0.000 0.767 37 G HN 0.063 8.353 8.290 -0.000 0.000 0.547 38 R N -0.907 119.611 120.500 0.030 0.000 2.939 38 R HA 0.553 4.911 4.340 0.030 0.000 0.254 38 R C -1.009 175.288 176.300 -0.005 0.000 1.123 38 R CA -0.736 55.403 56.100 0.064 0.000 1.020 38 R CB 1.195 31.556 30.300 0.102 0.000 1.206 38 R HN 0.265 8.535 8.270 -0.000 0.000 0.491 39 H N -0.837 118.259 119.070 0.044 0.000 2.595 39 H HA 0.193 4.766 4.556 0.028 0.000 0.346 39 H C -0.074 175.258 175.328 0.006 0.000 1.181 39 H CA -0.331 55.670 56.048 -0.078 0.000 1.242 39 H CB 1.373 31.061 29.762 -0.124 0.000 1.652 39 H HN 0.574 8.854 8.280 -0.000 0.000 0.548 40 S N 0.241 115.947 115.700 0.010 0.000 2.573 40 S HA 0.246 4.734 4.470 0.030 0.000 0.277 40 S C 1.186 175.694 174.600 -0.153 0.000 1.346 40 S CA -0.104 58.178 58.200 0.138 0.000 1.034 40 S CB 0.164 63.363 63.200 -0.002 0.000 0.879 40 S HN 1.237 9.547 8.310 -0.000 0.000 0.528 41 G N 1.561 110.029 108.800 -0.553 0.000 2.295 41 G HA2 -0.258 3.720 3.960 0.030 0.000 0.287 41 G HA3 -0.258 3.720 3.960 0.030 0.000 0.287 41 G C 0.126 174.656 174.900 -0.616 0.000 1.055 41 G CA 0.613 44.857 45.100 -1.426 0.000 0.922 41 G HN 0.809 9.099 8.290 -0.000 0.000 0.503 42 Q N -1.575 118.133 119.800 -0.152 0.000 2.189 42 Q HA 0.326 4.684 4.340 0.030 0.000 0.223 42 Q C 0.990 177.118 176.000 0.213 0.000 0.828 42 Q CA -0.113 55.735 55.803 0.075 0.000 0.967 42 Q CB 1.257 30.033 28.738 0.063 0.000 1.139 42 Q HN 0.427 8.697 8.270 -0.000 0.000 0.497 43 V N 2.111 122.254 119.914 0.381 0.000 2.508 43 V HA 0.069 4.207 4.120 0.030 0.000 0.281 43 V C 0.216 176.501 176.094 0.320 0.000 1.041 43 V CA -0.296 62.186 62.300 0.302 0.000 1.016 43 V CB 0.906 32.889 31.823 0.265 0.000 0.984 43 V HN 0.082 8.272 8.190 -0.000 0.000 0.478 44 K N 3.663 124.180 120.400 0.196 0.000 2.447 44 K HA 0.407 4.745 4.320 0.030 0.000 0.281 44 K C 1.155 177.831 176.600 0.128 0.000 1.031 44 K CA 1.237 57.610 56.287 0.145 0.000 1.019 44 K CB 0.148 32.706 32.500 0.097 0.000 0.918 44 K HN 0.977 9.227 8.250 -0.000 0.000 0.476 45 G N 2.834 111.697 108.800 0.105 0.000 2.253 45 G HA2 -0.326 3.652 3.960 0.030 0.000 0.251 45 G HA3 -0.326 3.652 3.960 0.030 0.000 0.251 45 G C -0.415 174.502 174.900 0.028 0.000 0.998 45 G CA 0.300 45.435 45.100 0.058 0.000 0.621 45 G HN 0.618 8.908 8.290 -0.000 0.000 0.524 46 Y N 2.978 123.246 120.300 -0.052 0.000 2.335 46 Y HA 0.488 5.056 4.550 0.030 0.000 0.331 46 Y C 0.819 176.574 175.900 -0.242 0.000 1.094 46 Y CA -0.294 57.674 58.100 -0.220 0.000 1.253 46 Y CB 1.082 39.291 38.460 -0.418 0.000 1.203 46 Y HN 0.417 8.697 8.280 -0.000 0.000 0.508 47 S N 5.865 120.828 115.700 -1.230 0.000 2.404 47 S HA 0.412 4.900 4.470 0.030 0.000 0.309 47 S C -1.125 173.055 174.600 -0.701 0.000 1.076 47 S CA -0.675 57.135 58.200 -0.651 0.000 1.095 47 S CB -0.314 62.661 63.200 -0.375 0.000 0.972 47 S HN 0.559 8.869 8.310 -0.000 0.000 0.484 48 Y N 1.805 122.058 120.300 -0.080 0.000 2.374 48 Y HA 0.468 5.037 4.550 0.031 0.000 0.322 48 Y C 1.637 177.579 175.900 0.070 0.000 1.275 48 Y CA -0.662 57.525 58.100 0.145 0.000 1.307 48 Y CB 0.753 39.348 38.460 0.224 0.000 1.282 48 Y HN 0.729 9.009 8.280 -0.000 0.000 0.509 49 T N -2.486 112.259 114.554 0.318 0.000 2.868 49 T HA 0.070 4.438 4.350 0.030 0.000 0.292 49 T C 0.674 175.473 174.700 0.165 0.000 1.028 49 T CA -0.692 61.520 62.100 0.186 0.000 1.059 49 T CB 0.786 69.757 68.868 0.173 0.000 0.991 49 T HN 0.584 8.824 8.240 -0.000 0.000 0.531 50 D N 1.186 121.648 120.400 0.103 0.000 2.123 50 D HA -0.149 4.509 4.640 0.030 0.000 0.196 50 D C 2.389 178.725 176.300 0.060 0.000 0.992 50 D CA 1.708 55.749 54.000 0.067 0.000 0.833 50 D CB -0.677 40.150 40.800 0.045 0.000 0.954 50 D HN 0.770 9.140 8.370 -0.000 0.000 0.455 51 A N 1.860 124.726 122.820 0.076 0.000 1.869 51 A HA -0.294 4.044 4.320 0.030 0.000 0.218 51 A C 2.018 179.643 177.584 0.068 0.000 1.203 51 A CA 2.251 54.331 52.037 0.071 0.000 0.638 51 A CB -0.880 18.182 19.000 0.103 0.000 0.831 51 A HN 0.274 8.424 8.150 -0.000 0.000 0.450 52 N N 0.260 119.032 118.700 0.119 0.000 2.188 52 N HA -0.101 4.657 4.740 0.030 0.000 0.184 52 N C 1.722 177.220 175.510 -0.021 0.000 1.018 52 N CA 1.747 54.856 53.050 0.100 0.000 0.858 52 N CB -0.342 38.283 38.487 0.230 0.000 0.989 52 N HN 0.569 8.949 8.380 -0.000 0.000 0.426 53 I N 0.957 121.511 120.570 -0.027 0.000 2.142 53 I HA -0.255 3.933 4.170 0.030 0.000 0.240 53 I C 1.754 177.825 176.117 -0.076 0.000 1.078 53 I CA 1.278 62.521 61.300 -0.095 0.000 1.343 53 I CB -0.531 37.434 38.000 -0.057 0.000 1.046 53 I HN 0.130 8.340 8.210 -0.000 0.000 0.405 54 N N 0.752 119.427 118.700 -0.042 0.000 2.166 54 N HA -0.225 4.533 4.740 0.030 0.000 0.186 54 N C 1.758 177.224 175.510 -0.074 0.000 1.019 54 N CA 1.013 54.033 53.050 -0.050 0.000 0.856 54 N CB -0.149 38.320 38.487 -0.029 0.000 0.993 54 N HN 0.219 8.599 8.380 -0.000 0.000 0.426 55 K N 1.251 121.605 120.400 -0.078 0.000 2.160 55 K HA -0.150 4.188 4.320 0.030 0.000 0.206 55 K C 0.001 176.511 176.600 -0.150 0.000 1.047 55 K CA 0.910 57.125 56.287 -0.121 0.000 0.930 55 K CB -0.124 32.299 32.500 -0.129 0.000 0.720 55 K HN 0.196 8.446 8.250 -0.000 0.000 0.450 56 N N -0.043 118.571 118.700 -0.143 0.000 2.725 56 N HA -0.163 4.595 4.740 0.030 0.000 0.251 56 N C -1.344 174.077 175.510 -0.147 0.000 1.031 56 N CA 0.130 53.100 53.050 -0.133 0.000 0.720 56 N CB -0.611 37.801 38.487 -0.125 0.000 0.930 56 N HN -0.034 8.346 8.380 -0.000 0.000 0.543 57 V N 1.545 121.250 119.914 -0.348 0.000 2.508 57 V HA 0.052 4.190 4.120 0.030 0.000 0.281 57 V C 0.750 176.402 176.094 -0.737 0.000 1.041 57 V CA 0.135 62.062 62.300 -0.621 0.000 1.016 57 V CB 1.414 32.556 31.823 -1.136 0.000 0.984 57 V HN 0.224 8.414 8.190 -0.000 0.000 0.478 58 K N 5.872 125.964 120.400 -0.512 0.000 2.263 58 K HA 0.201 4.540 4.320 0.030 0.000 0.282 58 K C -1.004 175.346 176.600 -0.418 0.000 1.089 58 K CA -0.493 55.430 56.287 -0.607 0.000 0.907 58 K CB 0.050 32.256 32.500 -0.489 0.000 1.148 58 K HN 0.530 8.780 8.250 -0.000 0.000 0.470 59 W N 5.432 126.609 121.300 -0.206 0.000 2.446 59 W HA 0.153 4.834 4.660 0.035 0.000 0.316 59 W C 0.639 177.163 176.519 0.009 0.000 1.376 59 W CA -0.266 56.982 57.345 -0.161 0.000 1.300 59 W CB 0.498 29.758 29.460 -0.334 0.000 1.351 59 W HN 0.587 8.767 8.180 -0.000 0.000 0.530 60 D N 1.383 121.993 120.400 0.350 0.000 2.559 60 D HA 0.071 4.729 4.640 0.030 0.000 0.250 60 D C 0.764 177.212 176.300 0.248 0.000 1.135 60 D CA -0.576 53.605 54.000 0.301 0.000 0.955 60 D CB 1.021 41.876 40.800 0.090 0.000 1.442 60 D HN 0.567 8.937 8.370 -0.000 0.000 0.471 61 E N 0.438 120.605 120.200 -0.054 0.000 2.171 61 E HA -0.242 4.126 4.350 0.030 0.000 0.197 61 E C 0.358 176.817 176.600 -0.235 0.000 0.997 61 E CA 1.577 57.744 56.400 -0.389 0.000 0.810 61 E CB -0.202 28.945 29.700 -0.920 0.000 0.738 61 E HN 0.384 8.744 8.360 -0.000 0.000 0.467 62 D N 0.856 121.213 120.400 -0.073 0.000 2.162 62 D HA -0.077 4.581 4.640 0.030 0.000 0.205 62 D C 2.181 178.502 176.300 0.036 0.000 0.964 62 D CA 1.678 55.683 54.000 0.008 0.000 0.847 62 D CB 0.086 40.910 40.800 0.040 0.000 0.988 62 D HN 0.233 8.603 8.370 -0.000 0.000 0.480 63 S N 0.118 115.854 115.700 0.060 0.000 2.382 63 S HA -0.210 4.278 4.470 0.030 0.000 0.228 63 S C 1.932 176.573 174.600 0.068 0.000 1.027 63 S CA 0.775 58.998 58.200 0.038 0.000 0.991 63 S CB -0.299 62.917 63.200 0.026 0.000 0.823 63 S HN 0.112 8.422 8.310 -0.000 0.000 0.469 64 M N 2.390 122.108 119.600 0.197 0.000 2.099 64 M HA 0.036 4.534 4.480 0.030 0.000 0.262 64 M C 2.380 178.751 176.300 0.119 0.000 1.067 64 M CA 1.723 57.143 55.300 0.200 0.000 1.124 64 M CB -0.914 31.800 32.600 0.190 0.000 1.353 64 M HN 0.329 8.619 8.290 -0.000 0.000 0.410 65 S N -0.529 115.213 115.700 0.070 0.000 2.383 65 S HA -0.222 4.266 4.470 0.030 0.000 0.229 65 S C 1.909 176.541 174.600 0.053 0.000 1.030 65 S CA 1.884 60.138 58.200 0.089 0.000 1.002 65 S CB -0.407 62.875 63.200 0.137 0.000 0.829 65 S HN 0.684 8.994 8.310 -0.000 0.000 0.467 66 E N -0.531 119.661 120.200 -0.014 0.000 2.107 66 E HA -0.144 4.224 4.350 0.030 0.000 0.191 66 E C 1.832 178.337 176.600 -0.158 0.000 0.982 66 E CA 1.241 57.593 56.400 -0.079 0.000 0.809 66 E CB -0.610 29.028 29.700 -0.104 0.000 0.756 66 E HN 0.755 9.115 8.360 -0.000 0.000 0.459 67 Y N 0.883 120.933 120.300 -0.417 0.000 2.114 67 Y HA -0.148 4.416 4.550 0.024 0.000 0.284 67 Y C 1.775 177.681 175.900 0.010 0.000 1.143 67 Y CA 1.874 59.815 58.100 -0.265 0.000 1.135 67 Y CB -0.033 38.388 38.460 -0.064 0.000 0.980 67 Y HN 0.043 8.323 8.280 -0.000 0.000 0.499 68 L N -0.541 120.688 121.223 0.010 0.000 2.456 68 L HA -0.172 4.186 4.340 0.030 0.000 0.224 68 L C 2.134 179.027 176.870 0.038 0.000 1.148 68 L CA 1.143 55.999 54.840 0.026 0.000 0.825 68 L CB -0.804 41.326 42.059 0.120 0.000 0.937 68 L HN 0.281 8.511 8.230 -0.000 0.000 0.450 69 T N -0.525 114.034 114.554 0.009 0.000 2.746 69 T HA -0.123 4.245 4.350 0.030 0.000 0.267 69 T C 1.008 175.694 174.700 -0.023 0.000 1.039 69 T CA 1.187 63.295 62.100 0.013 0.000 1.142 69 T CB -0.083 68.802 68.868 0.029 0.000 0.866 69 T HN 0.219 8.459 8.240 -0.000 0.000 0.444 70 N N 0.630 119.306 118.700 -0.039 0.000 2.976 70 N HA 0.196 4.954 4.740 0.030 0.000 0.249 70 N C -3.303 172.170 175.510 -0.062 0.000 1.258 70 N CA -0.956 52.063 53.050 -0.052 0.000 0.864 70 N CB 1.571 40.049 38.487 -0.014 0.000 1.551 70 N HN -0.070 8.310 8.380 -0.000 0.000 0.607 74 Y N 1.267 121.632 120.300 0.108 0.000 2.206 74 Y HA 0.381 4.940 4.550 0.014 0.000 0.292 74 Y C 0.478 176.488 175.900 0.183 0.000 1.123 74 Y CA 1.704 59.905 58.100 0.169 0.000 1.142 74 Y CB 0.490 39.121 38.460 0.285 0.000 1.006 74 Y HN -0.002 8.278 8.280 -0.000 0.000 0.518 75 I N 1.853 122.608 120.570 0.308 0.000 2.750 75 I HA 0.287 4.475 4.170 0.030 0.000 0.279 75 I C -2.624 173.594 176.117 0.168 0.000 1.206 75 I CA -2.064 59.361 61.300 0.208 0.000 1.101 75 I CB 0.945 39.145 38.000 0.333 0.000 1.431 75 I HN -0.082 8.128 8.210 -0.000 0.000 0.551 76 P HA 0.053 4.473 4.420 -0.000 0.000 0.264 76 P C 1.113 178.463 177.300 0.083 0.000 1.183 76 P CA 1.007 64.153 63.100 0.078 0.000 0.763 76 P CB 0.706 32.431 31.700 0.043 0.000 0.807 77 G N 1.420 110.272 108.800 0.086 0.000 2.258 77 G HA2 -0.255 3.723 3.960 0.030 0.000 0.233 77 G HA3 -0.255 3.723 3.960 0.030 0.000 0.233 77 G C 0.611 175.583 174.900 0.119 0.000 1.006 77 G CA 0.197 45.349 45.100 0.086 0.000 0.620 77 G HN 0.767 9.057 8.290 -0.000 0.000 0.511 78 T N 1.269 115.919 114.554 0.159 0.000 2.946 78 T HA 0.365 4.733 4.350 0.030 0.000 0.311 78 T C 1.678 176.486 174.700 0.181 0.000 1.063 78 T CA 1.290 63.517 62.100 0.211 0.000 1.139 78 T CB 0.429 69.483 68.868 0.310 0.000 0.994 78 T HN 0.705 8.945 8.240 -0.000 0.000 0.547 79 K N 4.291 124.805 120.400 0.190 0.000 2.417 79 K HA 0.209 4.547 4.320 0.030 0.000 0.196 79 K C 0.862 177.556 176.600 0.158 0.000 1.023 79 K CA -0.129 56.248 56.287 0.151 0.000 1.122 79 K CB 0.067 32.642 32.500 0.124 0.000 0.850 79 K HN 0.554 8.804 8.250 -0.000 0.000 0.521 80 M N 2.270 121.993 119.600 0.205 0.000 2.251 80 M HA 0.151 4.649 4.480 0.030 0.000 0.346 80 M C -0.588 175.805 176.300 0.156 0.000 1.499 80 M CA -0.019 55.396 55.300 0.192 0.000 1.128 80 M CB 0.770 33.530 32.600 0.268 0.000 1.809 80 M HN 0.275 8.565 8.290 -0.000 0.000 0.464 81 A N 7.032 129.929 122.820 0.129 0.000 3.015 81 A HA 0.402 4.740 4.320 0.030 0.000 0.293 81 A C -1.093 176.597 177.584 0.176 0.000 1.572 81 A CA -0.376 51.729 52.037 0.113 0.000 1.274 81 A CB -0.616 18.428 19.000 0.074 0.000 1.156 81 A HN 0.840 8.990 8.150 -0.000 0.000 0.562 82 F N 0.581 120.521 119.950 -0.016 0.000 2.561 82 F HA 0.553 5.097 4.527 0.028 0.000 0.313 82 F C 0.940 176.711 175.800 -0.048 0.000 1.126 82 F CA -0.183 57.795 58.000 -0.036 0.000 0.918 82 F CB 1.562 40.538 39.000 -0.041 0.000 1.199 82 F HN 0.298 8.598 8.300 -0.000 0.000 0.444 83 G N 2.585 111.034 108.800 -0.585 0.000 2.408 83 G HA2 0.360 4.338 3.960 0.030 0.000 0.217 83 G HA3 0.360 4.338 3.960 0.030 0.000 0.217 83 G C 0.576 175.177 174.900 -0.499 0.000 1.150 83 G CA 0.637 45.475 45.100 -0.436 0.000 0.776 83 G HN 1.586 9.876 8.290 -0.000 0.000 0.542 84 G N -1.692 106.499 108.800 -1.015 0.000 2.355 84 G HA2 0.156 4.135 3.960 0.030 0.000 0.619 84 G HA3 0.156 4.135 3.960 0.030 0.000 0.619 84 G C -1.393 173.310 174.900 -0.328 0.000 1.337 84 G CA -0.809 44.026 45.100 -0.440 0.000 0.993 84 G HN 0.509 8.799 8.290 -0.000 0.000 0.599 85 L N 1.172 122.401 121.223 0.010 0.000 2.318 85 L HA 0.388 4.746 4.340 0.030 0.000 0.277 85 L C 1.288 178.175 176.870 0.029 0.000 1.008 85 L CA -1.094 53.788 54.840 0.069 0.000 0.846 85 L CB 1.553 43.718 42.059 0.176 0.000 1.220 85 L HN 0.541 8.771 8.230 -0.000 0.000 0.423 86 K N 1.468 121.864 120.400 -0.005 0.000 2.155 86 K HA -0.011 4.327 4.320 0.030 0.000 0.203 86 K C 0.299 176.910 176.600 0.019 0.000 1.052 86 K CA 0.916 57.202 56.287 -0.002 0.000 0.948 86 K CB -0.091 32.396 32.500 -0.022 0.000 0.728 86 K HN 0.320 8.570 8.250 -0.000 0.000 0.448 87 K N 1.371 121.788 120.400 0.028 0.000 2.201 87 K HA 0.076 4.414 4.320 0.030 0.000 0.278 87 K C 1.027 177.658 176.600 0.052 0.000 1.027 87 K CA -0.115 56.192 56.287 0.033 0.000 0.909 87 K CB 1.591 34.108 32.500 0.027 0.000 1.062 87 K HN 0.001 8.251 8.250 -0.000 0.000 0.465 88 E N 2.659 122.888 120.200 0.048 0.000 2.058 88 E HA -0.326 4.042 4.350 0.030 0.000 0.194 88 E C 1.488 178.123 176.600 0.058 0.000 0.997 88 E CA 1.778 58.215 56.400 0.062 0.000 0.801 88 E CB 0.184 29.909 29.700 0.041 0.000 0.746 88 E HN 0.473 8.833 8.360 -0.000 0.000 0.450 89 K N 1.134 121.554 120.400 0.033 0.000 2.059 89 K HA -0.228 4.110 4.320 0.030 0.000 0.212 89 K C 1.652 178.281 176.600 0.048 0.000 1.050 89 K CA 2.341 58.641 56.287 0.023 0.000 0.927 89 K CB -0.333 32.175 32.500 0.013 0.000 0.714 89 K HN 0.078 8.328 8.250 -0.000 0.000 0.447 90 D N -0.067 120.369 120.400 0.059 0.000 2.144 90 D HA -0.084 4.574 4.640 0.030 0.000 0.199 90 D C 1.995 178.363 176.300 0.112 0.000 0.984 90 D CA 1.083 55.129 54.000 0.077 0.000 0.834 90 D CB -0.031 40.812 40.800 0.072 0.000 0.955 90 D HN 0.329 8.699 8.370 -0.000 0.000 0.465 91 R N 0.230 120.806 120.500 0.125 0.000 2.119 91 R HA 0.023 4.381 4.340 0.030 0.000 0.222 91 R C 1.846 178.292 176.300 0.243 0.000 1.088 91 R CA 0.502 56.704 56.100 0.170 0.000 0.984 91 R CB -0.052 30.346 30.300 0.165 0.000 0.884 91 R HN 0.127 8.397 8.270 -0.000 0.000 0.447 92 N N 1.052 119.880 118.700 0.213 0.000 2.084 92 N HA -0.148 4.610 4.740 0.030 0.000 0.190 92 N C 1.203 176.846 175.510 0.223 0.000 1.030 92 N CA 1.375 54.564 53.050 0.232 0.000 0.849 92 N CB -0.337 38.127 38.487 -0.038 0.000 1.012 92 N HN 0.151 8.531 8.380 -0.000 0.000 0.423 93 D N 0.675 121.161 120.400 0.143 0.000 2.084 93 D HA -0.115 4.543 4.640 0.030 0.000 0.194 93 D C 2.057 178.470 176.300 0.188 0.000 0.990 93 D CA 0.495 54.573 54.000 0.129 0.000 0.826 93 D CB -0.454 40.397 40.800 0.085 0.000 0.971 93 D HN 0.091 8.461 8.370 -0.000 0.000 0.453 94 L N 1.039 122.375 121.223 0.189 0.000 1.994 94 L HA -0.097 4.261 4.340 0.030 0.000 0.208 94 L C 2.178 179.206 176.870 0.264 0.000 1.071 94 L CA 1.454 56.429 54.840 0.225 0.000 0.745 94 L CB -0.793 41.375 42.059 0.181 0.000 0.892 94 L HN 0.020 8.250 8.230 -0.000 0.000 0.431 95 I N -0.870 119.850 120.570 0.249 0.000 2.423 95 I HA -0.304 3.884 4.170 0.030 0.000 0.254 95 I C 2.173 178.390 176.117 0.166 0.000 1.151 95 I CA 1.360 62.772 61.300 0.188 0.000 1.421 95 I CB -0.743 37.288 38.000 0.051 0.000 1.079 95 I HN 0.326 8.536 8.210 -0.000 0.000 0.431 96 T N 0.221 114.935 114.554 0.266 0.000 2.607 96 T HA -0.295 4.074 4.350 0.030 0.000 0.267 96 T C 1.788 176.553 174.700 0.109 0.000 1.049 96 T CA 2.018 64.236 62.100 0.196 0.000 1.162 96 T CB -0.553 68.421 68.868 0.178 0.000 0.863 96 T HN 0.398 8.638 8.240 -0.000 0.000 0.424 97 Y N 1.743 122.074 120.300 0.051 0.000 2.128 97 Y HA -0.142 4.425 4.550 0.029 0.000 0.284 97 Y C 2.100 177.995 175.900 -0.009 0.000 1.154 97 Y CA 1.198 59.306 58.100 0.014 0.000 1.149 97 Y CB -0.638 37.839 38.460 0.028 0.000 0.976 97 Y HN 0.137 8.417 8.280 -0.000 0.000 0.505 98 L N 0.183 121.368 121.223 -0.063 0.000 1.989 98 L HA -0.286 4.072 4.340 0.030 0.000 0.211 98 L C 2.646 179.499 176.870 -0.028 0.000 1.071 98 L CA 1.883 56.688 54.840 -0.058 0.000 0.749 98 L CB -0.631 41.555 42.059 0.212 0.000 0.890 98 L HN 0.184 8.414 8.230 -0.000 0.000 0.431 99 K N 0.004 120.356 120.400 -0.080 0.000 2.044 99 K HA -0.225 4.113 4.320 0.030 0.000 0.210 99 K C 2.185 178.643 176.600 -0.237 0.000 1.049 99 K CA 1.542 57.625 56.287 -0.340 0.000 0.927 99 K CB -0.091 32.145 32.500 -0.440 0.000 0.713 99 K HN 0.301 8.552 8.250 -0.000 0.000 0.443 100 K N -0.081 120.176 120.400 -0.239 0.000 2.025 100 K HA -0.084 4.254 4.320 0.030 0.000 0.207 100 K C 2.153 178.583 176.600 -0.283 0.000 1.049 100 K CA 1.209 57.358 56.287 -0.230 0.000 0.933 100 K CB -0.092 32.286 32.500 -0.203 0.000 0.714 100 K HN 0.108 8.358 8.250 -0.000 0.000 0.438 101 A N 0.567 123.105 122.820 -0.470 0.000 2.014 101 A HA -0.101 4.237 4.320 0.030 0.000 0.218 101 A C 2.198 179.565 177.584 -0.363 0.000 1.163 101 A CA 0.934 52.683 52.037 -0.479 0.000 0.652 101 A CB -0.519 17.896 19.000 -0.975 0.000 0.808 101 A HN 0.365 8.515 8.150 -0.000 0.000 0.449 102 C N -0.381 118.698 119.300 -0.367 0.000 2.539 102 C HA 0.179 4.657 4.460 0.030 0.000 0.268 102 C C 1.312 175.867 174.990 -0.725 0.000 1.395 102 C CA 0.113 58.835 59.018 -0.493 0.000 1.757 102 C CB -1.101 26.534 27.740 -0.176 0.000 1.851 102 C HN 0.677 8.907 8.230 -0.000 0.000 0.545 103 E N 0.000 119.949 120.200 -0.418 0.000 2.725 103 E HA 0.000 4.368 4.350 0.030 0.000 0.291 103 E CA 0.000 56.260 56.400 -0.234 0.000 0.976 103 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 103 E HN 0.000 8.360 8.360 -0.000 0.000 0.440