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 2edy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPSG FPQNLHVTGL TTSTTELAWD PPVLAERNGR IISYTVVFRD DATA SEQUENCE INSQQELQNI TTDTRFTLTG LKPDTTYDIK VRAWTSKGSG PLSPSIQSRT DATA SEQUENCE MPV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N 0.406 116.098 115.700 -0.013 0.000 2.348 2 S HA -0.100 4.359 4.470 -0.017 0.000 0.221 2 S C 1.754 176.348 174.600 -0.010 0.000 1.033 2 S CA 2.581 60.773 58.200 -0.013 0.000 1.010 2 S CB 0.205 63.398 63.200 -0.011 0.000 0.891 2 S HN 0.318 8.621 8.310 -0.011 0.000 0.442 3 S N 0.768 116.464 115.700 -0.007 0.000 2.351 3 S HA -0.211 4.257 4.470 -0.002 0.000 0.220 3 S C 2.339 176.938 174.600 -0.002 0.000 1.035 3 S CA 2.216 60.414 58.200 -0.003 0.000 1.031 3 S CB 0.051 63.250 63.200 -0.002 0.000 0.928 3 S HN -0.153 8.153 8.310 -0.007 0.000 0.433 4 G N 0.142 108.940 108.800 -0.003 0.000 2.529 4 G HA2 -0.181 3.780 3.960 0.002 0.000 0.219 4 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.219 4 G C -0.786 174.113 174.900 -0.002 0.000 1.177 4 G CA 1.096 46.195 45.100 -0.001 0.000 0.773 4 G HN -0.019 8.268 8.290 -0.004 0.000 0.573 5 S N -3.371 112.323 115.700 -0.011 0.000 2.584 5 S HA 0.143 4.606 4.470 -0.011 0.000 0.280 5 S C -0.884 173.697 174.600 -0.032 0.000 1.162 5 S CA 0.024 58.213 58.200 -0.019 0.000 0.951 5 S CB 2.179 65.364 63.200 -0.024 0.000 1.108 5 S HN -0.511 7.791 8.310 -0.013 0.000 0.464 6 S N 5.724 121.402 115.700 -0.036 0.000 2.655 6 S HA 0.130 4.576 4.470 -0.040 0.000 0.231 6 S C 0.760 175.318 174.600 -0.069 0.000 1.044 6 S CA 0.323 58.498 58.200 -0.043 0.000 0.910 6 S CB 1.212 64.394 63.200 -0.029 0.000 0.833 6 S HN 0.310 8.603 8.310 -0.029 0.000 0.581 7 G N 2.080 110.833 108.800 -0.079 0.000 2.901 7 G HA2 -0.197 3.688 3.960 -0.126 0.000 0.654 7 G HA3 -0.197 3.844 3.960 -0.183 -0.190 0.654 7 G C -2.928 171.908 174.900 -0.107 0.000 1.550 7 G CA -0.570 44.453 45.100 -0.128 0.000 0.978 7 G HN -0.370 7.887 8.290 -0.056 0.000 0.566 8 P HA 0.102 4.486 4.420 -0.060 0.000 0.272 8 P C -1.055 176.203 177.300 -0.070 0.000 1.240 8 P CA -0.931 62.119 63.100 -0.084 0.000 0.791 8 P CB 1.677 33.323 31.700 -0.089 0.000 0.978 9 S N -2.946 112.731 115.700 -0.038 0.000 2.629 9 S HA 0.026 4.487 4.470 -0.015 0.000 0.236 9 S C -0.690 173.921 174.600 0.018 0.000 1.010 9 S CA -0.825 57.368 58.200 -0.013 0.000 0.981 9 S CB 0.198 63.389 63.200 -0.015 0.000 0.919 9 S HN 0.106 8.395 8.310 -0.036 0.000 0.514 10 G N -0.338 108.463 108.800 0.002 0.000 2.574 10 G HA2 0.306 4.242 3.960 -0.041 0.000 0.299 10 G HA3 0.306 4.190 3.960 -0.127 0.000 0.299 10 G C -1.832 173.088 174.900 0.034 0.000 1.298 10 G CA -0.701 44.371 45.100 -0.047 0.000 0.952 10 G HN -0.748 7.474 8.290 -0.015 0.059 0.477 11 F N -2.695 117.258 119.950 0.005 0.000 2.523 11 F HA 0.581 5.121 4.527 0.021 0.000 0.329 11 F C -2.054 173.785 175.800 0.066 0.000 1.061 11 F CA -4.182 53.831 58.000 0.021 0.000 0.967 11 F CB 0.281 39.277 39.000 -0.007 0.000 1.218 11 F HN -0.022 7.737 8.300 -0.902 0.000 0.480 12 P HA -0.057 4.465 4.420 0.170 0.000 0.274 12 P C -1.435 175.984 177.300 0.199 0.000 1.260 12 P CA -0.230 63.002 63.100 0.220 0.000 0.793 12 P CB 1.212 33.105 31.700 0.321 0.000 1.048 13 Q N -3.147 116.754 119.800 0.169 0.000 2.892 13 Q HA 0.162 4.613 4.340 0.184 0.000 0.307 13 Q C -0.500 175.592 176.000 0.153 0.000 1.039 13 Q CA -1.921 53.974 55.803 0.153 0.000 0.792 13 Q CB 3.339 32.136 28.738 0.098 0.000 1.504 13 Q HN -0.335 8.039 8.270 0.174 0.000 0.487 14 N N -3.552 115.235 118.700 0.145 0.000 2.741 14 N HA -0.423 4.470 4.740 0.255 0.000 0.250 14 N C -1.522 173.930 175.510 -0.096 0.000 1.115 14 N CA 0.661 53.791 53.050 0.133 0.000 0.724 14 N CB -0.383 38.173 38.487 0.116 0.000 1.090 14 N HN 0.463 8.935 8.380 0.154 0.000 0.558 15 L N -0.087 121.164 121.223 0.047 0.000 2.369 15 L HA 0.017 4.390 4.340 0.056 0.000 0.279 15 L C -1.248 175.644 176.870 0.036 0.000 1.108 15 L CA 0.654 55.508 54.840 0.022 0.000 0.852 15 L CB -0.055 42.034 42.059 0.051 0.000 1.169 15 L HN -0.215 8.062 8.230 0.125 0.027 0.452 16 H N 2.483 121.665 119.070 0.187 0.000 2.887 16 H HA 0.170 4.795 4.556 0.115 0.000 0.290 16 H C -2.921 172.488 175.328 0.135 0.000 1.429 16 H CA -1.855 54.272 56.048 0.132 0.000 1.137 16 H CB 2.110 31.930 29.762 0.096 0.000 1.824 16 H HN -0.346 7.791 8.280 -0.239 0.000 0.520 17 V N -0.144 119.957 119.914 0.311 0.000 2.394 17 V HA 0.131 4.471 4.120 0.189 -0.107 0.282 17 V C 0.553 176.761 176.094 0.189 0.000 1.031 17 V CA -1.156 61.266 62.300 0.204 0.000 0.881 17 V CB 0.517 32.417 31.823 0.128 0.000 0.982 17 V HN 0.255 8.622 8.190 0.293 0.000 0.451 18 T N 7.495 122.140 114.554 0.152 0.000 3.067 18 T HA -0.051 4.360 4.350 0.102 0.000 0.257 18 T C -0.240 174.486 174.700 0.043 0.000 1.105 18 T CA 0.163 62.322 62.100 0.098 0.000 1.104 18 T CB 0.469 69.383 68.868 0.076 0.000 0.925 18 T HN 0.462 8.781 8.240 0.133 0.000 0.498 19 G N 1.037 109.859 108.800 0.036 0.000 3.967 19 G HA2 0.073 4.041 3.960 0.014 0.000 0.275 19 G HA3 0.073 4.176 3.960 0.001 -0.142 0.275 19 G C -1.656 173.248 174.900 0.005 0.000 3.717 19 G CA -0.703 44.405 45.100 0.013 0.000 0.565 19 G HN -0.386 7.894 8.290 0.050 0.040 0.255 20 L N -2.420 118.813 121.223 0.016 0.000 2.468 20 L HA 0.608 5.036 4.340 -0.004 -0.090 0.253 20 L C -1.441 175.424 176.870 -0.007 0.000 1.237 20 L CA 0.291 55.135 54.840 0.007 0.000 0.823 20 L CB 0.751 42.826 42.059 0.026 0.000 1.124 20 L HN -0.197 8.049 8.230 0.027 0.000 0.504 21 T N -3.016 111.528 114.554 -0.018 0.000 2.868 21 T HA 0.397 4.740 4.350 -0.010 0.000 0.306 21 T C 0.202 174.894 174.700 -0.013 0.000 1.224 21 T CA -1.609 60.479 62.100 -0.020 0.000 1.012 21 T CB 3.301 72.147 68.868 -0.037 0.000 1.221 21 T HN -0.109 8.116 8.240 -0.024 0.000 0.499 22 T N -1.593 112.959 114.554 -0.002 0.000 2.685 22 T HA -0.392 4.214 4.350 0.026 -0.240 0.268 22 T C 0.839 175.542 174.700 0.005 0.000 1.034 22 T CA 3.744 65.851 62.100 0.012 0.000 1.149 22 T CB 0.257 69.133 68.868 0.013 0.000 0.860 22 T HN 0.206 8.444 8.240 -0.004 0.000 0.449 23 S N -0.463 115.225 115.700 -0.020 0.000 2.510 23 S HA 0.214 4.924 4.470 -0.021 -0.252 0.230 23 S C -0.366 174.178 174.600 -0.094 0.000 1.066 23 S CA 2.101 60.279 58.200 -0.038 0.000 0.941 23 S CB 1.341 64.525 63.200 -0.026 0.000 0.829 23 S HN 0.090 8.381 8.310 -0.023 0.006 0.530 24 T N -1.905 112.594 114.554 -0.091 0.000 2.862 24 T HA 0.234 4.546 4.350 -0.170 -0.064 0.276 24 T C -1.384 173.243 174.700 -0.121 0.000 0.974 24 T CA -1.936 60.087 62.100 -0.129 0.000 0.966 24 T CB 1.556 70.354 68.868 -0.116 0.000 1.072 24 T HN -0.548 7.652 8.240 -0.066 0.000 0.538 25 T N 2.575 117.048 114.554 -0.136 0.000 3.335 25 T HA 0.209 4.599 4.350 -0.051 -0.071 0.321 25 T C -1.785 172.883 174.700 -0.054 0.000 0.960 25 T CA 0.268 62.318 62.100 -0.082 0.000 1.034 25 T CB 2.387 71.204 68.868 -0.085 0.000 1.040 25 T HN -0.150 7.892 8.240 -0.168 0.098 0.454 26 E N 6.475 126.660 120.200 -0.025 0.000 2.392 26 E HA 0.008 4.414 4.350 -0.047 -0.084 0.256 26 E C -0.766 175.878 176.600 0.074 0.000 1.145 26 E CA 0.244 56.639 56.400 -0.007 0.000 0.929 26 E CB 1.059 30.750 29.700 -0.015 0.000 0.998 26 E HN -0.085 8.262 8.360 -0.021 0.000 0.442 27 L N -2.973 118.317 121.223 0.112 0.000 2.479 27 L HA 0.629 5.248 4.340 0.199 -0.160 0.255 27 L C -1.251 175.692 176.870 0.122 0.000 1.026 27 L CA -1.134 53.837 54.840 0.218 0.000 0.842 27 L CB 4.958 47.277 42.059 0.434 0.000 1.444 27 L HN 0.008 8.273 8.230 0.059 0.000 0.409 28 A N -0.893 121.997 122.820 0.116 0.000 2.522 28 A HA 0.404 4.500 4.320 -0.373 0.000 0.290 28 A C -2.366 175.105 177.584 -0.189 0.000 1.047 28 A CA 0.467 52.418 52.037 -0.144 0.000 0.935 28 A CB 2.070 21.023 19.000 -0.079 0.000 1.451 28 A HN 0.530 8.804 8.150 0.206 0.000 0.398 29 W N 1.161 122.323 121.300 -0.231 0.000 3.207 29 W HA 0.938 5.569 4.660 -0.337 -0.174 0.326 29 W C -2.263 174.154 176.519 -0.170 0.000 1.190 29 W CA -3.190 54.014 57.345 -0.236 0.000 1.011 29 W CB 2.003 31.363 29.460 -0.166 0.000 1.511 29 W HN 0.743 8.382 8.180 -0.901 0.000 0.606 30 D N -1.382 119.098 120.400 0.133 0.000 2.477 30 D HA 0.510 5.082 4.640 -0.113 0.000 0.234 30 D C -1.938 174.464 176.300 0.169 0.000 1.048 30 D CA -2.534 51.489 54.000 0.037 0.000 0.959 30 D CB 2.456 43.281 40.800 0.041 0.000 1.408 30 D HN 0.403 8.947 8.370 0.289 0.000 0.496 31 P HA 0.158 4.794 4.420 0.361 0.000 0.272 31 P C -1.610 175.795 177.300 0.174 0.000 1.240 31 P CA -1.480 61.749 63.100 0.216 0.000 0.791 31 P CB -0.617 31.186 31.700 0.171 0.000 0.978 32 P HA -0.076 4.366 4.420 0.036 0.000 0.271 32 P C -0.767 176.554 177.300 0.035 0.000 1.216 32 P CA -0.973 62.173 63.100 0.075 0.000 0.776 32 P CB 0.248 31.987 31.700 0.064 0.000 0.881 33 V N -1.585 118.323 119.914 -0.010 0.000 2.788 33 V HA -0.255 3.868 4.120 0.005 0.000 0.307 33 V C 1.563 177.652 176.094 -0.007 0.000 1.069 33 V CA -0.669 61.624 62.300 -0.011 0.000 1.173 33 V CB -0.014 31.788 31.823 -0.034 0.000 0.925 33 V HN 0.006 8.170 8.190 -0.043 0.000 0.492 34 L N 0.993 122.217 121.223 0.002 0.000 2.197 34 L HA -0.313 4.033 4.340 0.010 0.000 0.215 34 L C 0.418 177.284 176.870 -0.007 0.000 1.095 34 L CA 2.375 57.217 54.840 0.003 0.000 0.764 34 L CB -1.283 40.780 42.059 0.006 0.000 0.897 34 L HN 0.137 8.371 8.230 0.006 0.000 0.436 35 A N -1.540 121.271 122.820 -0.016 0.000 1.873 35 A HA -0.165 4.145 4.320 -0.016 0.000 0.215 35 A C 0.944 178.509 177.584 -0.031 0.000 1.186 35 A CA 1.590 53.614 52.037 -0.022 0.000 0.616 35 A CB -0.241 18.743 19.000 -0.027 0.000 0.823 35 A HN -0.176 7.919 8.150 -0.017 0.045 0.442 36 E N -1.101 119.071 120.200 -0.047 0.000 2.069 36 E HA 0.070 4.390 4.350 -0.050 0.000 0.254 36 E C -1.478 175.097 176.600 -0.041 0.000 1.088 36 E CA -0.791 55.574 56.400 -0.060 0.000 1.017 36 E CB -0.943 28.688 29.700 -0.116 0.000 1.226 36 E HN -0.455 7.798 8.360 -0.051 0.076 0.458 37 R N 0.807 121.293 120.500 -0.024 0.000 2.605 37 R HA 0.234 4.565 4.340 -0.015 0.000 0.291 37 R C -1.055 175.237 176.300 -0.013 0.000 1.226 37 R CA -0.020 56.072 56.100 -0.013 0.000 0.981 37 R CB 2.666 32.968 30.300 0.002 0.000 1.215 37 R HN -0.561 7.659 8.270 -0.023 0.036 0.428 38 N N 3.826 122.515 118.700 -0.018 0.000 2.484 38 N HA 0.070 4.802 4.740 -0.014 0.000 0.245 38 N C -0.620 174.882 175.510 -0.012 0.000 1.184 38 N CA 0.128 53.167 53.050 -0.017 0.000 0.884 38 N CB 0.042 38.514 38.487 -0.025 0.000 1.182 38 N HN 0.387 8.753 8.380 -0.023 0.000 0.493 39 G N 0.003 108.800 108.800 -0.005 0.000 2.249 39 G HA2 -0.123 3.839 3.960 0.003 0.000 0.089 39 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.089 39 G C -2.172 172.734 174.900 0.010 0.000 1.206 39 G CA -0.345 44.756 45.100 0.002 0.000 1.190 39 G HN -0.701 7.476 8.290 -0.003 0.111 0.454 40 R N 0.402 120.911 120.500 0.014 0.000 2.837 40 R HA 0.488 4.846 4.340 0.030 0.000 0.271 40 R C -1.673 174.642 176.300 0.025 0.000 0.993 40 R CA -1.873 54.242 56.100 0.026 0.000 0.931 40 R CB 2.485 32.802 30.300 0.030 0.000 1.206 40 R HN 0.074 8.351 8.270 0.011 0.000 0.474 41 I N -0.409 120.186 120.570 0.041 0.000 2.577 41 I HA 0.732 5.095 4.170 -0.017 -0.203 0.305 41 I C 0.261 176.412 176.117 0.057 0.000 0.986 41 I CA -2.543 58.772 61.300 0.024 0.000 1.189 41 I CB 1.505 39.538 38.000 0.055 0.000 1.355 41 I HN 0.167 8.412 8.210 0.059 0.000 0.476 42 I N -3.203 117.393 120.570 0.043 0.000 4.706 42 I HA 0.296 4.517 4.170 0.084 0.000 0.321 42 I C -0.863 175.314 176.117 0.099 0.000 1.249 42 I CA -0.347 60.997 61.300 0.073 0.000 1.321 42 I CB 1.669 39.705 38.000 0.059 0.000 1.342 42 I HN 0.398 8.605 8.210 -0.005 0.000 0.463 43 S N -1.985 113.751 115.700 0.060 0.000 2.661 43 S HA 0.288 4.963 4.470 0.342 0.000 0.268 43 S C -2.477 172.153 174.600 0.049 0.000 1.162 43 S CA -0.538 57.747 58.200 0.142 0.000 0.817 43 S CB 2.099 65.302 63.200 0.006 0.000 1.141 43 S HN -0.858 7.447 8.310 -0.008 0.000 0.477 44 Y N -3.971 116.433 120.300 0.173 0.000 2.581 44 Y HA 0.629 5.630 4.550 0.472 -0.168 0.345 44 Y C -0.518 175.421 175.900 0.065 0.000 1.036 44 Y CA -1.464 56.792 58.100 0.261 0.000 1.042 44 Y CB 4.488 43.164 38.460 0.360 0.000 1.289 44 Y HN -0.114 8.421 8.280 0.426 0.000 0.471 45 T N 3.977 118.695 114.554 0.273 0.000 2.815 45 T HA 0.474 4.990 4.350 -0.048 -0.196 0.289 45 T C -1.080 173.610 174.700 -0.018 0.000 1.000 45 T CA -0.648 61.507 62.100 0.092 0.000 0.958 45 T CB 1.224 70.257 68.868 0.275 0.000 0.944 45 T HN 0.324 8.819 8.240 0.424 0.000 0.442 46 V N 9.996 129.815 119.914 -0.158 0.000 2.320 46 V HA 0.270 4.492 4.120 -0.205 -0.225 0.265 46 V C -0.580 175.519 176.094 0.007 0.000 1.048 46 V CA -1.004 61.187 62.300 -0.181 0.000 0.865 46 V CB -0.063 31.563 31.823 -0.328 0.000 1.043 46 V HN 0.223 8.275 8.190 -0.231 0.000 0.474 47 V N 9.173 129.098 119.914 0.019 0.000 2.368 47 V HA 0.040 4.257 4.120 -0.033 -0.117 0.266 47 V C -0.852 175.305 176.094 0.105 0.000 1.045 47 V CA 0.317 62.627 62.300 0.016 0.000 0.899 47 V CB -0.000 31.803 31.823 -0.033 0.000 1.006 47 V HN -0.235 7.937 8.190 -0.029 0.000 0.470 48 F N 5.521 125.470 119.950 -0.002 0.000 2.458 48 F HA 0.928 5.707 4.527 0.067 -0.212 0.336 48 F C -1.937 173.933 175.800 0.118 0.000 1.114 48 F CA -3.858 54.181 58.000 0.065 0.000 0.987 48 F CB 2.975 42.015 39.000 0.066 0.000 1.130 48 F HN 0.905 8.957 8.300 -0.253 0.097 0.458 49 R N 2.025 122.644 120.500 0.199 0.000 2.643 49 R HA 0.361 4.865 4.340 0.108 -0.099 0.269 49 R C -2.340 174.034 176.300 0.123 0.000 1.037 49 R CA -1.139 55.028 56.100 0.113 0.000 0.894 49 R CB 4.942 35.230 30.300 -0.020 0.000 1.238 49 R HN 0.556 8.870 8.270 0.268 0.117 0.459 50 D N 4.531 124.919 120.400 -0.020 0.000 2.352 50 D HA 0.243 4.698 4.640 -0.554 -0.147 0.245 50 D C 1.949 178.142 176.300 -0.177 0.000 1.224 50 D CA -1.360 52.437 54.000 -0.339 0.000 0.879 50 D CB 0.469 40.979 40.800 -0.482 0.000 1.057 50 D HN -0.044 8.352 8.370 0.042 0.000 0.491 51 I N 1.850 122.334 120.570 -0.143 0.000 2.623 51 I HA -0.323 3.810 4.170 -0.061 0.000 0.261 51 I C -0.005 176.059 176.117 -0.088 0.000 1.204 51 I CA 2.073 63.322 61.300 -0.085 0.000 1.444 51 I CB -0.605 37.360 38.000 -0.059 0.000 1.094 51 I HN 0.181 8.296 8.210 -0.157 0.000 0.451 52 N N -1.147 117.478 118.700 -0.124 0.000 2.405 52 N HA 0.035 4.733 4.740 -0.070 0.000 0.175 52 N C -0.038 175.426 175.510 -0.078 0.000 1.051 52 N CA 1.162 54.155 53.050 -0.095 0.000 0.899 52 N CB 1.123 39.546 38.487 -0.107 0.000 1.000 52 N HN -0.242 8.244 8.380 -0.185 -0.217 0.451 53 S N -1.668 113.978 115.700 -0.090 0.000 2.759 53 S HA 0.248 4.691 4.470 -0.044 0.000 0.310 53 S C -1.453 173.119 174.600 -0.046 0.000 1.123 53 S CA -1.319 56.846 58.200 -0.057 0.000 0.959 53 S CB 2.283 65.454 63.200 -0.048 0.000 1.172 53 S HN -0.183 7.959 8.310 -0.126 0.092 0.539 54 Q N -0.948 118.834 119.800 -0.031 0.000 2.188 54 Q HA 0.004 4.324 4.340 -0.034 0.000 0.212 54 Q C -0.521 175.463 176.000 -0.028 0.000 0.846 54 Q CA -0.197 55.588 55.803 -0.029 0.000 0.989 54 Q CB -0.019 28.705 28.738 -0.024 0.000 1.114 54 Q HN 0.222 8.477 8.270 -0.024 0.000 0.488 55 Q N 1.562 121.350 119.800 -0.021 0.000 2.389 55 Q HA -0.027 4.299 4.340 -0.023 0.000 0.244 55 Q C -1.663 174.309 176.000 -0.047 0.000 1.056 55 Q CA -0.650 55.142 55.803 -0.017 0.000 0.908 55 Q CB -0.206 28.544 28.738 0.019 0.000 1.273 55 Q HN -0.301 7.877 8.270 -0.019 0.081 0.471 56 E N 5.613 125.764 120.200 -0.082 0.000 2.249 56 E HA 0.038 4.300 4.350 -0.147 0.000 0.280 56 E C -1.071 175.385 176.600 -0.240 0.000 1.016 56 E CA -0.715 55.600 56.400 -0.142 0.000 0.830 56 E CB 1.428 31.064 29.700 -0.106 0.000 1.081 56 E HN 0.108 8.429 8.360 -0.065 0.000 0.395 57 L N 3.877 124.817 121.223 -0.471 0.000 2.518 57 L HA 0.360 4.463 4.340 -0.395 0.000 0.257 57 L C -2.030 174.262 176.870 -0.964 0.000 0.980 57 L CA -0.782 53.626 54.840 -0.720 0.000 0.837 57 L CB 4.661 46.156 42.059 -0.939 0.000 1.410 57 L HN -0.085 7.853 8.230 -0.487 0.000 0.410 58 Q N -1.527 117.986 119.800 -0.478 0.000 2.687 58 Q HA 0.732 5.226 4.340 -0.047 -0.182 0.305 58 Q C -1.313 174.757 176.000 0.117 0.000 1.006 58 Q CA -1.705 54.026 55.803 -0.120 0.000 0.763 58 Q CB 3.625 32.312 28.738 -0.086 0.000 1.506 58 Q HN 0.174 8.265 8.270 -0.299 0.000 0.459 59 N N -1.695 116.985 118.700 -0.032 0.000 2.853 59 N HA 0.385 5.102 4.740 -0.039 0.000 0.258 59 N C -2.232 173.110 175.510 -0.280 0.000 1.444 59 N CA -0.456 52.463 53.050 -0.219 0.000 0.837 59 N CB 4.342 42.349 38.487 -0.800 0.000 1.489 59 N HN 0.003 8.235 8.380 -0.082 0.098 0.529 60 I N -0.988 119.472 120.570 -0.184 0.000 2.569 60 I HA 0.678 4.954 4.170 -0.132 -0.185 0.290 60 I C -1.008 175.149 176.117 0.066 0.000 1.088 60 I CA -1.105 60.134 61.300 -0.102 0.000 1.047 60 I CB 4.172 42.091 38.000 -0.134 0.000 1.237 60 I HN 0.286 8.447 8.210 -0.081 0.000 0.421 61 T N 5.787 120.424 114.554 0.139 0.000 3.012 61 T HA 0.384 4.848 4.350 0.190 0.000 0.330 61 T C -0.862 173.976 174.700 0.229 0.000 1.321 61 T CA -1.614 60.629 62.100 0.238 0.000 1.067 61 T CB 1.723 70.846 68.868 0.424 0.000 1.235 61 T HN 0.241 8.552 8.240 0.118 0.000 0.479 62 T N 1.237 115.889 114.554 0.163 0.000 3.317 62 T HA 0.149 4.626 4.350 0.211 0.000 0.250 62 T C -0.751 174.038 174.700 0.148 0.000 1.106 62 T CA -0.176 62.021 62.100 0.162 0.000 0.986 62 T CB -0.402 68.524 68.868 0.096 0.000 1.010 62 T HN 0.396 8.714 8.240 0.130 0.000 0.560 63 D N 0.824 121.298 120.400 0.123 0.000 2.423 63 D HA 0.242 4.855 4.640 -0.045 0.000 0.235 63 D C -0.431 175.727 176.300 -0.237 0.000 1.011 63 D CA -1.177 52.797 54.000 -0.044 0.000 0.963 63 D CB 3.024 43.770 40.800 -0.091 0.000 1.349 63 D HN -0.841 7.512 8.370 0.183 0.127 0.508 64 T N -4.059 110.146 114.554 -0.582 0.000 3.317 64 T HA -0.102 3.513 4.350 -1.225 0.000 0.250 64 T C -0.967 172.203 174.700 -2.550 0.000 1.106 64 T CA 0.442 61.733 62.100 -1.348 0.000 0.986 64 T CB -0.926 67.367 68.868 -0.958 0.000 1.010 64 T HN 0.251 8.233 8.240 -0.429 0.000 0.560 65 R N -2.229 117.312 120.500 -1.599 0.000 2.817 65 R HA 0.125 3.298 4.340 -1.945 0.000 0.268 65 R C -3.128 173.074 176.300 -0.164 0.000 1.027 65 R CA -0.741 54.639 56.100 -1.199 0.000 0.928 65 R CB 2.626 32.593 30.300 -0.555 0.000 1.228 65 R HN -0.674 6.971 8.270 -0.831 0.127 0.469 66 F N -3.273 116.697 119.950 0.033 0.000 2.807 66 F HA 0.213 4.770 4.527 0.050 0.000 0.316 66 F C -3.022 172.813 175.800 0.059 0.000 1.162 66 F CA 0.202 58.284 58.000 0.137 0.000 0.910 66 F CB 4.261 43.452 39.000 0.317 0.000 1.314 66 F HN -0.600 7.827 8.300 0.211 0.000 0.454 67 T N 4.223 118.347 114.554 -0.716 0.000 2.965 67 T HA 0.303 4.766 4.350 -0.129 -0.191 0.306 67 T C -1.246 173.197 174.700 -0.429 0.000 0.991 67 T CA -0.837 61.020 62.100 -0.405 0.000 1.001 67 T CB 0.984 69.631 68.868 -0.368 0.000 0.984 67 T HN -0.031 6.933 8.240 -2.127 0.000 0.446 68 L N 7.412 128.538 121.223 -0.162 0.000 2.468 68 L HA 0.160 4.343 4.340 -0.261 0.000 0.253 68 L C 0.329 177.023 176.870 -0.294 0.000 1.237 68 L CA -0.315 54.327 54.840 -0.329 0.000 0.823 68 L CB 0.243 41.960 42.059 -0.570 0.000 1.124 68 L HN 0.823 8.927 8.230 -0.081 0.076 0.504 69 T N -4.254 110.121 114.554 -0.299 0.000 2.769 69 T HA -0.017 4.236 4.350 -0.162 0.000 0.306 69 T C -0.248 174.396 174.700 -0.094 0.000 1.400 69 T CA -1.006 60.997 62.100 -0.161 0.000 1.007 69 T CB 3.288 72.097 68.868 -0.099 0.000 1.392 69 T HN -0.049 7.927 8.240 -0.440 0.000 0.500 70 G N 0.096 108.866 108.800 -0.050 0.000 2.295 70 G HA2 -0.278 3.688 3.960 0.010 0.000 0.287 70 G HA3 -0.278 3.709 3.960 0.046 0.000 0.287 70 G C -1.183 173.719 174.900 0.003 0.000 1.055 70 G CA 0.850 45.953 45.100 0.006 0.000 0.922 70 G HN 0.203 8.459 8.290 -0.057 0.000 0.503 71 L N -3.987 117.184 121.223 -0.088 0.000 2.322 71 L HA 0.229 4.556 4.340 -0.022 0.000 0.269 71 L C -0.583 176.324 176.870 0.062 0.000 1.012 71 L CA -1.941 52.803 54.840 -0.160 0.000 0.815 71 L CB 2.054 43.682 42.059 -0.719 0.000 1.295 71 L HN -0.581 7.493 8.230 -0.102 0.094 0.438 72 K N 0.933 121.520 120.400 0.313 0.000 2.205 72 K HA 0.251 4.660 4.320 0.148 0.000 0.279 72 K C -2.083 174.654 176.600 0.229 0.000 1.027 72 K CA -2.477 53.957 56.287 0.245 0.000 0.932 72 K CB 1.047 33.683 32.500 0.227 0.000 1.032 72 K HN 0.296 8.936 8.250 0.651 0.000 0.466 73 P HA -0.065 4.532 4.420 0.094 -0.120 0.271 73 P C -0.675 176.683 177.300 0.096 0.000 1.218 73 P CA -0.029 63.129 63.100 0.096 0.000 0.780 73 P CB 0.557 32.292 31.700 0.058 0.000 0.901 74 D N -0.930 119.522 120.400 0.087 0.000 2.723 74 D HA -0.412 4.364 4.640 0.065 -0.098 0.236 74 D C -1.792 174.549 176.300 0.069 0.000 1.138 74 D CA 1.569 55.609 54.000 0.068 0.000 0.676 74 D CB -1.159 39.668 40.800 0.045 0.000 1.069 74 D HN 0.233 8.653 8.370 0.084 0.000 0.430 75 T N -0.397 114.222 114.554 0.110 0.000 2.928 75 T HA 0.223 4.573 4.350 0.001 0.000 0.296 75 T C -0.756 173.973 174.700 0.049 0.000 1.000 75 T CA -0.953 61.175 62.100 0.047 0.000 0.989 75 T CB 3.011 71.890 68.868 0.018 0.000 1.005 75 T HN -0.783 7.549 8.240 0.164 0.006 0.442 76 T N 8.906 123.439 114.554 -0.035 0.000 2.867 76 T HA -0.171 4.229 4.350 0.083 0.000 0.297 76 T C -1.503 173.128 174.700 -0.114 0.000 0.989 76 T CA 1.807 63.903 62.100 -0.008 0.000 1.159 76 T CB 0.505 69.361 68.868 -0.021 0.000 0.928 76 T HN 0.396 8.607 8.240 -0.050 0.000 0.538 77 Y N 5.760 126.098 120.300 0.062 0.000 2.376 77 Y HA 0.005 4.705 4.550 0.083 -0.101 0.326 77 Y C -1.529 174.423 175.900 0.086 0.000 0.970 77 Y CA -0.734 57.419 58.100 0.087 0.000 1.248 77 Y CB 2.102 40.634 38.460 0.120 0.000 1.117 77 Y HN -0.007 8.317 8.280 0.247 0.104 0.476 78 D N 4.360 124.860 120.400 0.167 0.000 2.357 78 D HA -0.088 4.690 4.640 0.097 -0.080 0.265 78 D C -1.052 175.341 176.300 0.156 0.000 1.334 78 D CA 0.510 54.580 54.000 0.116 0.000 0.984 78 D CB 0.112 40.941 40.800 0.048 0.000 1.077 78 D HN 0.544 8.970 8.370 0.094 0.000 0.514 79 I N 5.269 125.930 120.570 0.152 0.000 2.441 79 I HA 0.519 5.015 4.170 0.191 -0.210 0.295 79 I C -1.268 174.879 176.117 0.050 0.000 0.994 79 I CA -1.055 60.332 61.300 0.146 0.000 1.144 79 I CB 2.294 40.392 38.000 0.163 0.000 1.314 79 I HN -0.411 7.956 8.210 0.136 -0.076 0.445 80 K N 4.126 124.527 120.400 0.002 0.000 2.283 80 K HA 0.679 4.950 4.320 -0.082 0.000 0.257 80 K C -2.164 174.332 176.600 -0.174 0.000 1.066 80 K CA -2.429 53.811 56.287 -0.078 0.000 0.891 80 K CB 3.845 36.302 32.500 -0.072 0.000 1.438 80 K HN 0.636 8.800 8.250 0.035 0.107 0.464 81 V N -1.487 118.292 119.914 -0.224 0.000 3.178 81 V HA 0.778 5.001 4.120 -0.264 -0.261 0.302 81 V C -2.462 173.562 176.094 -0.116 0.000 1.262 81 V CA -2.270 59.840 62.300 -0.316 0.000 1.030 81 V CB 4.853 36.169 31.823 -0.845 0.000 1.074 81 V HN 0.722 8.808 8.190 -0.173 0.000 0.438 82 R N 1.802 122.319 120.500 0.027 0.000 2.536 82 R HA 0.443 4.827 4.340 0.075 0.000 0.269 82 R C -2.145 174.253 176.300 0.162 0.000 1.113 82 R CA -1.218 54.931 56.100 0.081 0.000 0.948 82 R CB 2.977 33.270 30.300 -0.012 0.000 1.237 82 R HN -0.215 8.093 8.270 0.063 0.000 0.441 83 A N 3.233 126.061 122.820 0.013 0.000 2.351 83 A HA 0.111 3.932 4.320 -1.008 -0.106 0.257 83 A C -1.895 175.539 177.584 -0.250 0.000 1.087 83 A CA -0.196 51.621 52.037 -0.366 0.000 0.798 83 A CB 1.304 20.141 19.000 -0.272 0.000 1.033 83 A HN 0.538 8.725 8.150 0.061 0.000 0.488 84 W N -2.235 118.817 121.300 -0.413 0.000 2.844 84 W HA 0.404 5.053 4.660 -0.147 -0.077 0.340 84 W C -0.926 175.496 176.519 -0.161 0.000 1.093 84 W CA -1.209 56.012 57.345 -0.207 0.000 1.212 84 W CB 3.808 33.178 29.460 -0.150 0.000 1.422 84 W HN 0.209 8.207 8.180 -0.304 0.000 0.515 85 T N -2.984 111.625 114.554 0.091 0.000 2.930 85 T HA 0.603 5.115 4.350 0.046 -0.134 0.290 85 T C -0.096 174.655 174.700 0.084 0.000 1.052 85 T CA -2.912 59.219 62.100 0.052 0.000 1.017 85 T CB 2.742 71.607 68.868 -0.005 0.000 1.137 85 T HN 0.411 8.686 8.240 0.059 0.000 0.511 86 S N 0.622 116.357 115.700 0.058 0.000 2.441 86 S HA -0.289 4.222 4.470 0.067 0.000 0.242 86 S C 1.050 175.683 174.600 0.055 0.000 1.018 86 S CA 2.610 60.843 58.200 0.056 0.000 0.988 86 S CB -0.087 63.135 63.200 0.037 0.000 0.778 86 S HN 0.704 9.040 8.310 0.043 0.000 0.498 87 K N -2.261 118.163 120.400 0.040 0.000 1.995 87 K HA -0.020 4.316 4.320 0.026 0.000 0.207 87 K C 0.392 177.017 176.600 0.041 0.000 1.041 87 K CA 1.225 57.528 56.287 0.026 0.000 0.942 87 K CB 0.561 33.060 32.500 -0.002 0.000 0.731 87 K HN -0.006 8.202 8.250 0.031 0.060 0.439 88 G N -3.197 105.618 108.800 0.026 0.000 2.704 88 G HA2 0.161 4.223 3.960 0.168 0.000 0.118 88 G HA3 0.161 4.100 3.960 -0.037 0.000 0.118 88 G C -2.904 171.879 174.900 -0.195 0.000 1.197 88 G CA 0.270 45.382 45.100 0.020 0.000 1.152 88 G HN -0.841 7.448 8.290 -0.001 0.000 0.571 89 S N -0.616 114.742 115.700 -0.569 0.000 2.704 89 S HA 0.539 4.140 4.470 -1.448 0.000 0.305 89 S C -0.155 174.070 174.600 -0.625 0.000 1.107 89 S CA -2.299 55.193 58.200 -1.181 0.000 0.993 89 S CB 1.758 63.834 63.200 -1.875 0.000 1.110 89 S HN 0.043 8.122 8.310 -0.385 0.000 0.534 90 G N 0.183 108.628 108.800 -0.592 0.000 3.264 90 G HA2 0.590 4.426 3.960 -0.246 0.000 0.168 90 G HA3 0.590 4.496 3.960 -0.238 -0.089 0.168 90 G C -2.995 171.765 174.900 -0.234 0.000 1.145 90 G CA -1.224 43.693 45.100 -0.306 0.000 0.855 90 G HN -0.326 7.479 8.290 -0.808 0.000 0.629 91 P HA 0.074 4.437 4.420 -0.095 0.000 0.275 91 P C -1.363 175.878 177.300 -0.097 0.000 1.270 91 P CA -0.578 62.479 63.100 -0.073 0.000 0.791 91 P CB 0.949 32.680 31.700 0.051 0.000 1.089 92 L N -1.364 119.776 121.223 -0.138 0.000 2.349 92 L HA 0.053 4.332 4.340 -0.101 0.000 0.278 92 L C 0.021 176.738 176.870 -0.256 0.000 0.996 92 L CA -1.170 53.581 54.840 -0.147 0.000 0.825 92 L CB 2.532 44.516 42.059 -0.126 0.000 1.243 92 L HN -0.199 7.934 8.230 -0.163 0.000 0.412 93 S N 4.174 119.759 115.700 -0.192 0.000 2.566 93 S HA 0.036 4.194 4.470 -0.520 0.000 0.280 93 S C -1.326 173.126 174.600 -0.246 0.000 1.343 93 S CA -1.154 56.896 58.200 -0.249 0.000 1.036 93 S CB 0.159 63.322 63.200 -0.061 0.000 0.866 93 S HN 0.664 8.814 8.310 -0.099 0.100 0.526 94 P HA 0.054 4.372 4.420 -0.169 0.000 0.270 94 P C -0.696 176.562 177.300 -0.069 0.000 1.242 94 P CA -0.343 62.665 63.100 -0.153 0.000 0.768 94 P CB 0.216 31.845 31.700 -0.119 0.000 0.820 95 S N 2.623 118.290 115.700 -0.055 0.000 2.550 95 S HA -0.236 4.371 4.470 -0.011 -0.143 0.285 95 S C 0.844 175.453 174.600 0.015 0.000 1.326 95 S CA 0.371 58.563 58.200 -0.013 0.000 1.037 95 S CB 0.550 63.748 63.200 -0.003 0.000 0.838 95 S HN -0.039 8.227 8.310 -0.073 0.000 0.519 96 I N -4.814 115.783 120.570 0.044 0.000 3.939 96 I HA 0.144 4.347 4.170 0.056 0.000 0.313 96 I C -0.504 175.655 176.117 0.070 0.000 1.274 96 I CA -0.879 60.460 61.300 0.064 0.000 1.301 96 I CB 0.636 38.691 38.000 0.092 0.000 1.105 96 I HN -0.229 8.012 8.210 0.052 0.000 0.427 97 Q N -1.921 117.928 119.800 0.082 0.000 2.470 97 Q HA -0.401 4.158 4.340 0.110 -0.153 0.294 97 Q C -0.860 175.205 176.000 0.108 0.000 1.356 97 Q CA 0.390 56.247 55.803 0.089 0.000 0.805 97 Q CB -1.668 27.101 28.738 0.051 0.000 1.157 97 Q HN -0.019 8.302 8.270 0.085 0.000 0.431 98 S N -1.408 114.373 115.700 0.133 0.000 2.457 98 S HA -0.148 4.386 4.470 0.105 0.000 0.294 98 S C -0.312 174.385 174.600 0.161 0.000 1.201 98 S CA 0.529 58.806 58.200 0.129 0.000 1.112 98 S CB 0.141 63.414 63.200 0.123 0.000 1.018 98 S HN -0.380 8.014 8.310 0.141 0.000 0.511 99 R N 8.935 129.513 120.500 0.130 0.000 2.296 99 R HA -0.038 4.638 4.340 0.214 -0.207 0.323 99 R C 0.435 176.814 176.300 0.132 0.000 1.067 99 R CA -0.439 55.749 56.100 0.146 0.000 0.946 99 R CB 0.210 30.565 30.300 0.090 0.000 0.991 99 R HN -0.218 8.112 8.270 0.100 0.000 0.448 100 T N 2.982 117.638 114.554 0.170 0.000 2.898 100 T HA -0.272 4.117 4.350 0.065 0.000 0.331 100 T C 0.300 175.044 174.700 0.073 0.000 1.085 100 T CA 0.652 62.812 62.100 0.099 0.000 1.129 100 T CB 0.918 69.841 68.868 0.093 0.000 1.054 100 T HN -0.457 7.951 8.240 0.280 0.000 0.540 101 M N -1.861 117.767 119.600 0.045 0.000 2.248 101 M HA 0.254 4.756 4.480 0.037 0.000 0.345 101 M C -1.877 174.444 176.300 0.036 0.000 1.243 101 M CA 0.087 55.408 55.300 0.035 0.000 1.090 101 M CB -0.065 32.548 32.600 0.021 0.000 1.683 101 M HN 0.376 8.686 8.290 0.034 0.000 0.450 102 P HA 0.102 4.544 4.420 0.037 0.000 0.268 102 P C -1.151 176.163 177.300 0.023 0.000 1.282 102 P CA -0.478 62.640 63.100 0.030 0.000 0.880 102 P CB -0.869 30.846 31.700 0.026 0.000 0.971 103 V N 0.000 119.929 119.914 0.025 0.000 2.409 103 V HA 0.000 4.129 4.120 0.015 0.000 0.244 103 V CA 0.000 62.311 62.300 0.018 0.000 1.235 103 V CB 0.000 31.835 31.823 0.019 0.000 1.184 103 V HN 0.000 8.209 8.190 0.031 0.000 0.556