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 9pcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEVLLGSGDG SLVFVPSEFS VPSGEKIVFK NNAGFPHNVV FDEDEIPAGV DATA SEQUENCE DAVKISMPEE ELLNAPGETY VVTLDTKGTY SFYCSPHQGA GMVGKVTVN 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 L HA 0.000 4.290 4.340 -0.083 0.000 0.249 1 L C 0.000 176.760 176.870 -0.184 0.000 1.165 1 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 1 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 2 E N 4.329 124.422 120.200 -0.179 0.000 2.130 2 E HA 0.375 4.757 4.350 -0.196 -0.149 0.284 2 E C -0.913 175.548 176.600 -0.231 0.000 1.018 2 E CA -1.073 55.218 56.400 -0.182 0.000 0.817 2 E CB 0.559 30.195 29.700 -0.108 0.000 1.078 2 E HN 0.104 8.375 8.360 -0.148 0.000 0.396 3 V N 6.504 126.254 119.914 -0.273 0.000 2.398 3 V HA 0.172 4.327 4.120 -0.213 -0.163 0.286 3 V C -1.300 174.795 176.094 0.001 0.000 1.026 3 V CA -1.145 61.037 62.300 -0.196 0.000 0.868 3 V CB 1.929 33.559 31.823 -0.323 0.000 0.982 3 V HN 1.046 8.936 8.190 -0.315 0.111 0.443 4 L N 6.253 127.492 121.223 0.027 0.000 2.276 4 L HA 0.312 4.812 4.340 0.058 -0.126 0.286 4 L C -0.648 176.252 176.870 0.050 0.000 1.061 4 L CA -1.151 53.718 54.840 0.048 0.000 0.807 4 L CB 1.106 43.180 42.059 0.025 0.000 1.177 4 L HN 0.863 8.995 8.230 -0.005 0.095 0.429 5 L N 3.338 124.556 121.223 -0.009 0.000 2.334 5 L HA 0.064 4.146 4.340 -0.430 0.000 0.286 5 L C -0.710 176.067 176.870 -0.154 0.000 1.108 5 L CA -0.393 54.271 54.840 -0.294 0.000 0.875 5 L CB -1.512 40.266 42.059 -0.468 0.000 1.246 5 L HN 0.824 8.980 8.230 0.047 0.102 0.439 6 G N 3.983 112.708 108.800 -0.126 0.000 3.067 6 G HA2 -0.288 3.895 3.960 -0.031 0.000 0.686 6 G HA3 -0.288 3.931 3.960 0.083 -0.209 0.686 6 G C -0.205 174.708 174.900 0.022 0.000 1.119 6 G CA -0.630 44.468 45.100 -0.002 0.000 0.790 6 G HN 0.572 8.767 8.290 -0.159 0.000 0.605 7 S N 4.583 120.293 115.700 0.017 0.000 2.930 7 S HA -0.029 4.454 4.470 0.023 0.000 0.257 7 S C 1.300 175.912 174.600 0.019 0.000 1.208 7 S CA -1.780 56.432 58.200 0.020 0.000 1.233 7 S CB -1.276 61.934 63.200 0.018 0.000 0.900 7 S HN 0.050 8.365 8.310 0.008 0.000 0.472 8 G N 2.677 111.495 108.800 0.030 0.000 3.163 8 G HA2 -0.479 3.512 3.960 0.052 0.000 0.227 8 G HA3 -0.479 3.497 3.960 0.027 0.000 0.227 8 G C 0.336 175.247 174.900 0.018 0.000 1.300 8 G CA 1.792 46.912 45.100 0.033 0.000 0.867 8 G HN 0.185 8.363 8.290 0.041 0.136 0.533 9 D N 4.709 125.112 120.400 0.005 0.000 2.644 9 D HA -0.151 4.485 4.640 -0.006 0.000 0.252 9 D C 0.648 176.933 176.300 -0.026 0.000 1.254 9 D CA -1.000 52.995 54.000 -0.008 0.000 0.884 9 D CB -1.765 39.031 40.800 -0.006 0.000 1.034 9 D HN -0.138 8.139 8.370 0.007 0.098 0.473 10 G N -0.768 108.010 108.800 -0.037 0.000 2.302 10 G HA2 -0.466 3.430 3.960 -0.108 0.000 0.263 10 G HA3 -0.466 3.439 3.960 -0.093 0.000 0.263 10 G C 0.206 175.055 174.900 -0.086 0.000 0.995 10 G CA 0.466 45.517 45.100 -0.082 0.000 0.622 10 G HN -0.074 8.076 8.290 -0.018 0.129 0.538 11 S N 0.926 116.594 115.700 -0.053 0.000 2.544 11 S HA -0.152 4.277 4.470 -0.068 0.000 0.290 11 S C 0.564 175.130 174.600 -0.056 0.000 1.276 11 S CA -0.073 58.096 58.200 -0.051 0.000 1.075 11 S CB 0.386 63.572 63.200 -0.023 0.000 0.849 11 S HN -0.847 7.485 8.310 -0.036 -0.044 0.494 12 L N 8.929 130.097 121.223 -0.092 0.000 2.416 12 L HA -0.048 4.237 4.340 -0.092 0.000 0.243 12 L C -1.369 175.481 176.870 -0.035 0.000 1.373 12 L CA -0.296 54.476 54.840 -0.113 0.000 1.227 12 L CB -2.122 39.794 42.059 -0.239 0.000 1.428 12 L HN 0.496 8.667 8.230 -0.099 0.000 0.425 13 V N -6.312 113.591 119.914 -0.019 0.000 2.789 13 V HA 0.448 4.654 4.120 0.144 0.000 0.311 13 V C -1.775 174.371 176.094 0.086 0.000 1.073 13 V CA -3.253 59.091 62.300 0.072 0.000 0.921 13 V CB 3.118 34.990 31.823 0.080 0.000 1.009 13 V HN -0.205 7.904 8.190 -0.037 0.059 0.426 14 F N 3.379 123.383 119.950 0.091 0.000 2.438 14 F HA 0.104 4.809 4.527 0.102 -0.117 0.356 14 F C -0.047 175.818 175.800 0.107 0.000 1.099 14 F CA 0.834 58.924 58.000 0.150 0.000 1.185 14 F CB 1.102 40.319 39.000 0.361 0.000 1.115 14 F HN 0.405 9.027 8.300 0.537 0.000 0.526 15 V N 4.859 124.911 119.914 0.229 0.000 2.304 15 V HA 0.321 4.490 4.120 0.082 0.000 0.278 15 V C -2.174 173.897 176.094 -0.038 0.000 1.018 15 V CA -3.935 58.414 62.300 0.081 0.000 0.814 15 V CB 0.819 32.665 31.823 0.039 0.000 1.021 15 V HN 0.954 9.271 8.190 0.212 0.000 0.440 16 P HA 0.253 4.663 4.420 -0.016 0.000 0.276 16 P C -1.534 175.853 177.300 0.145 0.000 1.261 16 P CA -0.578 62.454 63.100 -0.113 0.000 0.800 16 P CB 1.244 32.729 31.700 -0.357 0.000 1.066 17 S N -2.364 113.487 115.700 0.251 0.000 2.541 17 S HA -0.100 4.613 4.470 0.406 0.000 0.219 17 S C -0.400 174.414 174.600 0.356 0.000 1.025 17 S CA 1.712 60.100 58.200 0.313 0.000 0.917 17 S CB 1.298 64.614 63.200 0.193 0.000 0.859 17 S HN 0.067 8.480 8.310 0.172 0.000 0.584 18 E N 0.665 121.034 120.200 0.281 0.000 2.156 18 E HA 0.524 5.182 4.350 0.167 -0.207 0.279 18 E C -0.680 176.172 176.600 0.420 0.000 0.965 18 E CA -1.151 55.395 56.400 0.242 0.000 0.789 18 E CB 0.778 30.542 29.700 0.106 0.000 1.098 18 E HN -0.494 7.993 8.360 0.211 0.000 0.397 19 F N 3.556 123.555 119.950 0.081 0.000 3.052 19 F HA 0.378 4.936 4.527 0.051 0.000 0.323 19 F C -2.390 173.452 175.800 0.071 0.000 1.178 19 F CA -1.542 56.500 58.000 0.070 0.000 0.892 19 F CB 1.336 40.376 39.000 0.067 0.000 1.416 19 F HN 0.737 9.130 8.300 0.155 0.000 0.488 20 S N 0.400 116.235 115.700 0.225 0.000 2.548 20 S HA 0.663 5.286 4.470 -0.040 -0.177 0.286 20 S C -1.682 172.992 174.600 0.123 0.000 1.098 20 S CA -1.113 57.130 58.200 0.071 0.000 0.930 20 S CB 2.518 65.766 63.200 0.079 0.000 1.070 20 S HN -0.061 8.496 8.310 0.412 0.000 0.480 21 V N -2.427 117.501 119.914 0.023 0.000 3.087 21 V HA 0.674 4.843 4.120 0.082 0.000 0.306 21 V C -3.238 172.856 176.094 -0.001 0.000 1.187 21 V CA -3.779 58.542 62.300 0.034 0.000 0.999 21 V CB 2.797 34.622 31.823 0.004 0.000 1.049 21 V HN 0.981 9.153 8.190 -0.029 0.000 0.431 22 P HA 0.375 4.920 4.420 0.001 -0.124 0.274 22 P C -0.094 177.192 177.300 -0.022 0.000 1.237 22 P CA -1.119 61.978 63.100 -0.005 0.000 0.793 22 P CB 0.871 32.570 31.700 -0.001 0.000 0.977 23 S N 1.821 117.512 115.700 -0.015 0.000 2.544 23 S HA -0.432 4.022 4.470 -0.026 0.000 0.290 23 S C 1.198 175.780 174.600 -0.029 0.000 1.276 23 S CA 2.335 60.523 58.200 -0.018 0.000 1.075 23 S CB -0.764 62.435 63.200 -0.001 0.000 0.849 23 S HN -0.219 8.089 8.310 -0.004 0.000 0.494 24 G N 6.072 114.844 108.800 -0.047 0.000 2.157 24 G HA2 -0.453 3.473 3.960 -0.056 0.000 0.248 24 G HA3 -0.453 3.485 3.960 -0.036 0.000 0.248 24 G C -0.628 174.237 174.900 -0.059 0.000 0.979 24 G CA -0.202 44.868 45.100 -0.050 0.000 0.650 24 G HN 0.861 9.021 8.290 -0.062 0.093 0.529 25 E N 1.312 121.472 120.200 -0.066 0.000 2.414 25 E HA -0.064 4.258 4.350 -0.047 0.000 0.263 25 E C -0.890 175.662 176.600 -0.080 0.000 1.000 25 E CA -0.242 56.122 56.400 -0.061 0.000 0.914 25 E CB 0.926 30.599 29.700 -0.046 0.000 0.948 25 E HN -0.433 7.837 8.360 -0.070 0.048 0.444 26 K N 4.890 125.247 120.400 -0.071 0.000 2.231 26 K HA 0.223 4.624 4.320 -0.094 -0.137 0.275 26 K C -0.249 176.292 176.600 -0.098 0.000 1.105 26 K CA -0.899 55.337 56.287 -0.084 0.000 0.931 26 K CB -0.931 31.526 32.500 -0.072 0.000 1.296 26 K HN 0.183 8.398 8.250 -0.059 0.000 0.446 27 I N 6.212 126.712 120.570 -0.116 0.000 2.474 27 I HA 0.220 4.526 4.170 -0.187 -0.248 0.287 27 I C -1.089 174.894 176.117 -0.223 0.000 1.048 27 I CA -0.081 61.103 61.300 -0.194 0.000 1.383 27 I CB 0.975 38.852 38.000 -0.206 0.000 1.412 27 I HN 0.949 9.096 8.210 -0.105 0.000 0.531 28 V N 5.228 124.967 119.914 -0.291 0.000 2.495 28 V HA 0.568 4.807 4.120 -0.058 -0.154 0.298 28 V C -1.392 174.565 176.094 -0.228 0.000 1.031 28 V CA -1.669 60.536 62.300 -0.158 0.000 0.871 28 V CB 2.300 34.063 31.823 -0.099 0.000 0.988 28 V HN 0.933 8.816 8.190 -0.338 0.104 0.432 29 F N 6.605 126.587 119.950 0.054 0.000 2.477 29 F HA 0.638 5.411 4.527 0.080 -0.199 0.335 29 F C -1.518 174.334 175.800 0.088 0.000 1.130 29 F CA -1.525 56.535 58.000 0.101 0.000 0.948 29 F CB 3.379 42.496 39.000 0.195 0.000 1.154 29 F HN 1.177 9.574 8.300 0.340 0.107 0.439 30 K N 2.715 123.244 120.400 0.215 0.000 2.324 30 K HA 0.566 5.121 4.320 0.147 -0.147 0.253 30 K C -1.031 175.650 176.600 0.135 0.000 0.932 30 K CA -2.108 54.264 56.287 0.141 0.000 0.799 30 K CB 3.965 36.512 32.500 0.078 0.000 1.154 30 K HN 0.879 9.238 8.250 0.182 0.000 0.425 31 N N 6.417 125.202 118.700 0.141 0.000 2.400 31 N HA -0.088 4.846 4.740 0.323 0.000 0.278 31 N C -0.388 175.235 175.510 0.188 0.000 1.247 31 N CA 0.641 53.818 53.050 0.212 0.000 0.970 31 N CB -0.670 37.894 38.487 0.129 0.000 1.312 31 N HN 0.543 8.992 8.380 0.115 0.000 0.488 32 N N 6.590 125.419 118.700 0.216 0.000 2.245 32 N HA 0.187 5.004 4.740 0.128 0.000 0.185 32 N C -0.925 174.743 175.510 0.264 0.000 1.036 32 N CA 1.054 54.209 53.050 0.174 0.000 0.857 32 N CB 1.446 39.999 38.487 0.110 0.000 1.015 32 N HN -0.018 8.488 8.380 0.210 0.000 0.436 33 A N -3.736 119.270 122.820 0.310 0.000 2.586 33 A HA 0.314 4.839 4.320 0.343 0.000 0.290 33 A C -1.263 176.382 177.584 0.100 0.000 1.086 33 A CA -0.188 51.983 52.037 0.222 0.000 0.665 33 A CB 1.822 20.875 19.000 0.089 0.000 1.279 33 A HN 0.048 8.381 8.150 0.306 0.000 0.423 34 G N -2.644 105.973 108.800 -0.305 0.000 2.179 34 G HA2 -0.415 3.259 3.960 -0.477 0.000 0.257 34 G HA3 -0.415 3.541 3.960 -0.195 -0.113 0.257 34 G C -1.152 173.314 174.900 -0.725 0.000 1.010 34 G CA 0.699 45.556 45.100 -0.404 0.000 0.736 34 G HN 0.424 8.453 8.290 -0.435 0.000 0.513 35 F N -2.921 116.708 119.950 -0.535 0.000 2.480 35 F HA 0.135 3.532 4.527 -1.884 0.000 0.319 35 F C -1.375 174.235 175.800 -0.316 0.000 1.230 35 F CA -4.161 53.359 58.000 -0.801 0.000 1.285 35 F CB -0.742 38.065 39.000 -0.322 0.000 1.208 35 F HN -0.744 6.736 8.300 -1.295 0.043 0.579 36 P HA 0.022 4.683 4.420 0.169 -0.139 0.272 36 P C -1.859 175.376 177.300 -0.108 0.000 1.230 36 P CA -0.088 63.019 63.100 0.012 0.000 0.788 36 P CB 1.460 33.178 31.700 0.029 0.000 0.949 37 H N -1.598 117.529 119.070 0.095 0.000 2.990 37 H HA 0.448 5.004 4.556 -0.000 0.000 0.343 37 H C -1.531 173.759 175.328 -0.063 0.000 1.270 37 H CA -1.101 54.954 56.048 0.011 0.000 1.118 37 H CB 4.824 34.579 29.762 -0.011 0.000 1.861 37 H HN 0.651 8.910 8.280 0.149 0.111 0.544 38 N N -2.843 115.865 118.700 0.014 0.000 3.116 38 N HA 0.072 4.700 4.740 -0.186 0.000 0.244 38 N C -2.133 173.254 175.510 -0.205 0.000 1.485 38 N CA -0.560 52.400 53.050 -0.150 0.000 0.884 38 N CB 2.633 41.019 38.487 -0.167 0.000 1.415 38 N HN 0.082 8.474 8.380 0.020 0.000 0.524 39 V N -0.729 118.951 119.914 -0.390 0.000 2.398 39 V HA 0.197 4.314 4.120 -0.227 -0.134 0.282 39 V C -1.682 174.145 176.094 -0.446 0.000 1.014 39 V CA -0.540 61.495 62.300 -0.441 0.000 0.838 39 V CB 1.022 32.379 31.823 -0.777 0.000 1.018 39 V HN 0.223 8.095 8.190 -0.529 0.000 0.432 40 V N 7.803 127.384 119.914 -0.555 0.000 2.513 40 V HA 0.243 4.239 4.120 -0.206 0.000 0.299 40 V C -1.855 173.902 176.094 -0.562 0.000 1.035 40 V CA -1.430 60.548 62.300 -0.537 0.000 0.889 40 V CB 1.950 33.293 31.823 -0.801 0.000 0.988 40 V HN 0.975 8.789 8.190 -0.627 0.000 0.440 41 F N 5.707 125.608 119.950 -0.082 0.000 2.404 41 F HA 0.193 4.978 4.527 0.200 -0.138 0.339 41 F C -0.072 175.849 175.800 0.202 0.000 1.105 41 F CA -0.322 57.754 58.000 0.125 0.000 1.087 41 F CB 1.942 41.057 39.000 0.192 0.000 1.143 41 F HN 0.651 9.148 8.300 0.329 0.000 0.491 42 D N 3.579 124.220 120.400 0.402 0.000 2.346 42 D HA -0.078 4.803 4.640 0.402 0.000 0.260 42 D C 0.472 176.902 176.300 0.217 0.000 1.252 42 D CA 0.335 54.529 54.000 0.322 0.000 0.895 42 D CB 1.002 41.922 40.800 0.199 0.000 1.097 42 D HN 0.199 8.671 8.370 0.354 0.111 0.489 43 E N 4.757 125.064 120.200 0.178 0.000 2.187 43 E HA -0.430 3.989 4.350 0.115 0.000 0.199 43 E C 0.579 177.214 176.600 0.058 0.000 1.004 43 E CA 2.249 58.714 56.400 0.110 0.000 0.813 43 E CB -0.283 29.471 29.700 0.091 0.000 0.736 43 E HN 0.239 8.722 8.360 0.204 0.000 0.468 44 D N 0.425 120.854 120.400 0.049 0.000 2.144 44 D HA -0.076 4.567 4.640 0.005 0.000 0.207 44 D C 1.599 177.901 176.300 0.003 0.000 0.970 44 D CA 2.171 56.181 54.000 0.016 0.000 0.853 44 D CB 0.812 41.617 40.800 0.009 0.000 1.007 44 D HN -0.576 7.984 8.370 0.065 -0.151 0.469 45 E N 1.162 121.377 120.200 0.025 0.000 2.515 45 E HA 0.069 4.412 4.350 -0.011 0.000 0.315 45 E C -1.415 175.192 176.600 0.011 0.000 1.523 45 E CA -0.615 55.795 56.400 0.017 0.000 1.704 45 E CB -1.382 28.337 29.700 0.032 0.000 1.395 45 E HN 0.034 8.831 8.360 0.049 -0.408 0.490 46 I N -6.063 114.454 120.570 -0.088 0.000 2.841 46 I HA 0.792 4.852 4.170 -0.479 -0.177 0.298 46 I C -2.626 173.282 176.117 -0.347 0.000 1.304 46 I CA -4.008 57.106 61.300 -0.311 0.000 1.019 46 I CB 2.989 40.858 38.000 -0.218 0.000 1.282 46 I HN -0.277 7.800 8.210 -0.074 0.089 0.432 47 P HA 0.212 4.512 4.420 -0.201 0.000 0.270 47 P C 0.460 177.635 177.300 -0.209 0.000 1.242 47 P CA -0.407 62.510 63.100 -0.305 0.000 0.768 47 P CB 0.006 31.533 31.700 -0.288 0.000 0.820 48 A N 6.514 129.261 122.820 -0.122 0.000 1.969 48 A HA -0.461 3.819 4.320 -0.067 0.000 0.223 48 A C 0.961 178.511 177.584 -0.057 0.000 1.218 48 A CA 2.689 54.682 52.037 -0.073 0.000 0.667 48 A CB -0.597 18.374 19.000 -0.048 0.000 0.826 48 A HN 0.360 8.444 8.150 -0.111 0.000 0.472 49 G N -3.940 104.828 108.800 -0.054 0.000 2.469 49 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.220 49 G HA3 -0.207 3.739 3.960 -0.023 0.000 0.220 49 G C 0.319 175.207 174.900 -0.020 0.000 1.136 49 G CA 0.726 45.808 45.100 -0.029 0.000 0.759 49 G HN -0.070 8.155 8.290 -0.064 0.026 0.562 50 V N 1.592 121.486 119.914 -0.034 0.000 2.304 50 V HA 0.031 4.155 4.120 0.008 0.000 0.269 50 V C -1.385 174.699 176.094 -0.017 0.000 1.036 50 V CA -0.871 61.426 62.300 -0.005 0.000 0.840 50 V CB -1.092 30.766 31.823 0.059 0.000 1.036 50 V HN -0.194 7.829 8.190 -0.077 0.122 0.466 51 D N 7.973 128.372 120.400 -0.002 0.000 2.455 51 D HA -0.132 4.510 4.640 0.002 0.000 0.241 51 D C 1.196 177.510 176.300 0.023 0.000 1.138 51 D CA 0.553 54.558 54.000 0.008 0.000 0.877 51 D CB 2.372 43.181 40.800 0.014 0.000 1.187 51 D HN 0.023 8.394 8.370 0.002 0.000 0.451 52 A N 7.311 130.158 122.820 0.044 0.000 1.940 52 A HA -0.333 4.045 4.320 0.097 0.000 0.221 52 A C 1.737 179.374 177.584 0.087 0.000 1.190 52 A CA 2.882 54.973 52.037 0.089 0.000 0.647 52 A CB -0.116 18.959 19.000 0.126 0.000 0.821 52 A HN 0.560 8.734 8.150 0.039 0.000 0.457 53 V N -3.907 116.046 119.914 0.066 0.000 2.568 53 V HA -0.350 3.813 4.120 0.071 0.000 0.253 53 V C 1.047 177.178 176.094 0.061 0.000 1.072 53 V CA 3.137 65.474 62.300 0.062 0.000 1.084 53 V CB -0.786 31.065 31.823 0.046 0.000 0.676 53 V HN 0.063 8.612 8.190 0.055 -0.326 0.469 54 K N -5.058 115.367 120.400 0.042 0.000 2.366 54 K HA -0.114 4.230 4.320 0.039 0.000 0.198 54 K C 1.080 177.693 176.600 0.021 0.000 1.044 54 K CA 0.564 56.869 56.287 0.029 0.000 0.973 54 K CB 0.106 32.613 32.500 0.012 0.000 0.767 54 K HN 0.139 8.258 8.250 0.035 0.152 0.475 55 I N -10.204 110.366 120.570 -0.000 0.000 4.312 55 I HA 0.265 4.417 4.170 -0.030 0.000 0.324 55 I C -0.018 176.247 176.117 0.245 0.000 1.298 55 I CA -0.750 60.499 61.300 -0.086 0.000 1.231 55 I CB 1.335 38.953 38.000 -0.637 0.000 1.152 55 I HN -0.324 7.738 8.210 0.020 0.161 0.421 56 S N 3.567 119.434 115.700 0.280 0.000 2.499 56 S HA 0.132 5.004 4.470 0.414 -0.154 0.275 56 S C -0.445 174.195 174.600 0.067 0.000 1.257 56 S CA 1.307 59.668 58.200 0.268 0.000 1.050 56 S CB 0.592 63.897 63.200 0.174 0.000 0.937 56 S HN 0.018 8.432 8.310 0.174 0.000 0.490 57 M N 7.550 127.018 119.600 -0.219 0.000 2.268 57 M HA 0.059 4.346 4.480 -0.323 0.000 0.349 57 M C -2.471 173.716 176.300 -0.188 0.000 1.485 57 M CA -2.220 52.822 55.300 -0.430 0.000 1.094 57 M CB 0.183 32.239 32.600 -0.907 0.000 1.843 57 M HN 0.523 8.536 8.290 -0.290 0.103 0.460 58 P HA -0.048 4.359 4.420 -0.022 0.000 0.258 58 P C 0.341 177.604 177.300 -0.061 0.000 1.172 58 P CA 0.015 63.088 63.100 -0.044 0.000 0.762 58 P CB 0.465 32.156 31.700 -0.014 0.000 0.764 59 E N 4.850 125.024 120.200 -0.044 0.000 2.169 59 E HA -0.405 3.911 4.350 -0.057 0.000 0.202 59 E C 1.254 177.836 176.600 -0.029 0.000 1.016 59 E CA 2.943 59.322 56.400 -0.036 0.000 0.817 59 E CB -0.403 29.296 29.700 -0.001 0.000 0.736 59 E HN 0.538 8.882 8.360 -0.027 0.000 0.462 60 E N -1.579 118.609 120.200 -0.019 0.000 2.130 60 E HA -0.203 4.140 4.350 -0.010 0.000 0.196 60 E C -0.190 176.397 176.600 -0.021 0.000 0.998 60 E CA 1.611 58.003 56.400 -0.014 0.000 0.806 60 E CB 0.332 30.028 29.700 -0.007 0.000 0.738 60 E HN 0.120 8.445 8.360 -0.015 0.026 0.459 61 E N -2.438 117.743 120.200 -0.032 0.000 2.222 61 E HA 0.193 4.528 4.350 -0.024 0.000 0.267 61 E C -2.045 174.522 176.600 -0.056 0.000 0.963 61 E CA -0.544 55.834 56.400 -0.036 0.000 0.837 61 E CB 2.311 31.991 29.700 -0.032 0.000 1.183 61 E HN -0.238 7.959 8.360 -0.039 0.139 0.403 62 L N -6.327 114.870 121.223 -0.043 0.000 2.653 62 L HA 0.244 4.539 4.340 -0.074 0.000 0.257 62 L C -1.399 175.461 176.870 -0.016 0.000 0.969 62 L CA -0.865 53.950 54.840 -0.043 0.000 0.869 62 L CB 2.124 44.161 42.059 -0.036 0.000 1.439 62 L HN -0.063 8.151 8.230 -0.028 0.000 0.414 63 L N 0.482 121.708 121.223 0.004 0.000 2.454 63 L HA 0.125 4.578 4.340 0.009 -0.108 0.284 63 L C 0.243 177.132 176.870 0.032 0.000 1.139 63 L CA 0.115 54.971 54.840 0.027 0.000 0.911 63 L CB -1.938 40.165 42.059 0.073 0.000 1.262 63 L HN 0.769 8.999 8.230 -0.001 0.000 0.453 64 N N 5.204 123.900 118.700 -0.006 0.000 2.305 64 N HA -0.055 4.727 4.740 0.071 0.000 0.179 64 N C -0.176 175.279 175.510 -0.092 0.000 1.019 64 N CA 0.992 54.047 53.050 0.009 0.000 0.869 64 N CB 0.370 38.859 38.487 0.003 0.000 1.000 64 N HN 0.130 8.599 8.380 -0.019 -0.100 0.431 65 A N 0.849 123.536 122.820 -0.222 0.000 2.282 65 A HA 0.454 4.474 4.320 -0.500 0.000 0.319 65 A C -2.195 174.963 177.584 -0.711 0.000 1.121 65 A CA -2.637 49.141 52.037 -0.431 0.000 0.836 65 A CB -0.251 18.615 19.000 -0.224 0.000 1.146 65 A HN 0.042 8.491 8.150 -0.141 -0.383 0.494 66 P HA -0.262 3.678 4.420 -0.800 0.000 0.271 66 P C 0.612 177.743 177.300 -0.282 0.000 1.233 66 P CA 0.679 63.342 63.100 -0.729 0.000 0.789 66 P CB 0.329 31.727 31.700 -0.503 0.000 0.951 67 G N 1.498 110.222 108.800 -0.126 0.000 2.435 67 G HA2 -0.520 3.430 3.960 -0.016 0.000 0.245 67 G HA3 -0.520 3.404 3.960 -0.060 0.000 0.245 67 G C -0.658 174.226 174.900 -0.027 0.000 1.073 67 G CA 0.486 45.555 45.100 -0.053 0.000 0.638 67 G HN 0.566 8.809 8.290 -0.078 0.000 0.521 68 E N 2.115 122.285 120.200 -0.049 0.000 2.534 68 E HA -0.184 4.166 4.350 0.001 0.000 0.264 68 E C -1.150 175.485 176.600 0.058 0.000 0.981 68 E CA 0.991 57.389 56.400 -0.003 0.000 0.948 68 E CB 0.339 30.027 29.700 -0.020 0.000 0.934 68 E HN -0.361 7.820 8.360 -0.115 0.110 0.459 69 T N -1.479 113.126 114.554 0.086 0.000 2.930 69 T HA 0.869 5.495 4.350 0.164 -0.177 0.290 69 T C -1.289 173.544 174.700 0.221 0.000 1.052 69 T CA -1.866 60.317 62.100 0.139 0.000 1.017 69 T CB 2.559 71.480 68.868 0.088 0.000 1.137 69 T HN 0.051 8.332 8.240 0.069 0.000 0.511 70 Y N 2.194 122.570 120.300 0.127 0.000 2.524 70 Y HA 0.310 4.914 4.550 0.091 0.000 0.347 70 Y C -2.724 173.296 175.900 0.201 0.000 1.005 70 Y CA -0.799 57.383 58.100 0.137 0.000 1.025 70 Y CB 3.689 42.217 38.460 0.113 0.000 1.275 70 Y HN 0.665 9.140 8.280 0.325 0.000 0.460 71 V N 6.393 125.937 119.914 -0.616 0.000 2.925 71 V HA 0.947 5.131 4.120 -0.198 -0.183 0.311 71 V C -2.169 173.555 176.094 -0.617 0.000 1.104 71 V CA -1.542 60.514 62.300 -0.407 0.000 0.954 71 V CB 3.532 35.235 31.823 -0.200 0.000 1.022 71 V HN 0.120 7.742 8.190 -0.947 0.000 0.427 72 V N 4.201 123.939 119.914 -0.294 0.000 2.891 72 V HA 0.353 4.339 4.120 -0.223 0.000 0.304 72 V C -2.458 173.558 176.094 -0.130 0.000 1.171 72 V CA -1.615 60.566 62.300 -0.200 0.000 0.943 72 V CB 4.452 36.228 31.823 -0.078 0.000 1.037 72 V HN 0.970 9.058 8.190 -0.169 0.000 0.427 73 T N 9.895 124.372 114.554 -0.128 0.000 2.770 73 T HA 0.364 4.841 4.350 -0.115 -0.195 0.297 73 T C -0.129 174.480 174.700 -0.152 0.000 0.997 73 T CA -0.401 61.628 62.100 -0.118 0.000 0.949 73 T CB 0.693 69.509 68.868 -0.087 0.000 0.941 73 T HN 0.404 8.571 8.240 -0.123 0.000 0.457 74 L N 8.963 130.064 121.223 -0.203 0.000 2.358 74 L HA 0.204 4.356 4.340 -0.315 0.000 0.274 74 L C -0.607 176.163 176.870 -0.166 0.000 1.136 74 L CA -0.861 53.796 54.840 -0.306 0.000 0.970 74 L CB -1.665 40.052 42.059 -0.570 0.000 1.314 74 L HN 0.644 8.767 8.230 -0.179 0.000 0.427 75 D N 4.235 124.588 120.400 -0.079 0.000 2.081 75 D HA -0.249 4.426 4.640 -0.034 -0.056 0.194 75 D C 0.005 176.315 176.300 0.017 0.000 0.986 75 D CA 2.603 56.589 54.000 -0.024 0.000 0.837 75 D CB 0.391 41.187 40.800 -0.007 0.000 0.985 75 D HN -0.146 8.178 8.370 -0.076 0.000 0.448 76 T N 0.321 114.923 114.554 0.080 0.000 2.901 76 T HA 0.027 4.414 4.350 0.063 0.000 0.301 76 T C 0.073 174.877 174.700 0.174 0.000 1.012 76 T CA 0.230 62.396 62.100 0.109 0.000 1.135 76 T CB 0.739 69.671 68.868 0.106 0.000 0.936 76 T HN -0.037 8.262 8.240 0.098 0.000 0.539 77 K N 5.766 126.232 120.400 0.110 0.000 2.380 77 K HA -0.205 4.324 4.320 0.121 -0.137 0.267 77 K C 0.260 176.951 176.600 0.151 0.000 0.990 77 K CA 1.150 57.507 56.287 0.116 0.000 0.946 77 K CB 0.631 33.166 32.500 0.059 0.000 0.937 77 K HN 0.308 8.599 8.250 0.069 0.000 0.491 78 G N -0.251 108.649 108.800 0.167 0.000 2.362 78 G HA2 -0.098 3.889 3.960 0.046 0.000 0.288 78 G HA3 -0.098 3.866 3.960 0.008 0.000 0.288 78 G C -2.973 172.041 174.900 0.189 0.000 1.305 78 G CA -0.277 44.885 45.100 0.103 0.000 0.910 78 G HN 0.152 8.535 8.290 0.154 0.000 0.518 79 T N 2.532 117.143 114.554 0.095 0.000 2.770 79 T HA 0.399 4.974 4.350 0.193 -0.110 0.283 79 T C -1.594 173.210 174.700 0.174 0.000 0.988 79 T CA 0.400 62.586 62.100 0.143 0.000 0.957 79 T CB 0.923 69.822 68.868 0.051 0.000 0.930 79 T HN -0.086 8.141 8.240 -0.022 0.000 0.443 80 Y N 7.606 127.964 120.300 0.096 0.000 2.388 80 Y HA 0.301 5.154 4.550 0.225 -0.168 0.328 80 Y C -1.199 174.872 175.900 0.284 0.000 0.963 80 Y CA -1.320 56.928 58.100 0.246 0.000 1.240 80 Y CB 1.145 39.789 38.460 0.307 0.000 1.118 80 Y HN 1.142 9.698 8.280 0.460 0.000 0.484 81 S N 3.186 119.067 115.700 0.302 0.000 2.525 81 S HA 0.502 4.980 4.470 -0.191 -0.123 0.278 81 S C -0.979 173.617 174.600 -0.007 0.000 1.234 81 S CA -0.893 57.314 58.200 0.011 0.000 1.058 81 S CB 1.339 64.512 63.200 -0.046 0.000 0.983 81 S HN 0.565 9.036 8.310 0.269 0.000 0.495 82 F N 1.662 121.482 119.950 -0.218 0.000 2.650 82 F HA 1.052 5.477 4.527 -0.379 -0.125 0.320 82 F C -2.559 173.109 175.800 -0.220 0.000 1.091 82 F CA -2.707 54.980 58.000 -0.522 0.000 0.962 82 F CB 3.225 41.407 39.000 -1.364 0.000 1.363 82 F HN 0.722 8.156 8.300 -1.248 0.118 0.482 83 Y N -6.287 113.969 120.300 -0.073 0.000 2.656 83 Y HA 0.548 5.334 4.550 0.212 -0.109 0.334 83 Y C -2.666 173.411 175.900 0.295 0.000 1.179 83 Y CA -2.317 55.858 58.100 0.125 0.000 1.050 83 Y CB 1.746 40.227 38.460 0.034 0.000 1.308 83 Y HN 0.816 8.848 8.280 -0.413 0.000 0.456 84 C N 3.900 123.500 119.300 0.500 0.000 2.203 84 C HA 0.799 5.646 4.460 0.103 -0.326 0.325 84 C C 1.711 176.858 174.990 0.261 0.000 1.156 84 C CA -3.117 56.054 59.018 0.256 0.000 1.597 84 C CB -0.810 27.035 27.740 0.175 0.000 2.148 84 C HN 0.386 9.003 8.230 0.646 0.000 0.472 85 S N 11.664 127.465 115.700 0.167 0.000 2.369 85 S HA -0.267 4.481 4.470 0.464 0.000 0.225 85 S C -0.311 174.336 174.600 0.078 0.000 1.043 85 S CA 4.435 62.768 58.200 0.222 0.000 1.074 85 S CB -2.374 60.919 63.200 0.156 0.000 0.962 85 S HN 0.620 9.172 8.310 0.002 -0.241 0.433 86 P HA -0.115 4.213 4.420 -0.154 0.000 0.231 86 P C 0.012 177.078 177.300 -0.390 0.000 1.158 86 P CA 1.692 64.626 63.100 -0.275 0.000 0.763 86 P CB -0.247 31.196 31.700 -0.429 0.000 0.805 87 H N -3.562 115.570 119.070 0.103 0.000 2.885 87 H HA 0.329 4.921 4.556 0.061 0.000 0.254 87 H C 0.517 175.914 175.328 0.114 0.000 1.185 87 H CA -1.054 55.050 56.048 0.093 0.000 1.029 87 H CB 0.677 30.499 29.762 0.100 0.000 1.743 87 H HN -0.082 8.052 8.280 0.070 0.188 0.632 88 Q N 2.974 122.898 119.800 0.206 0.000 2.061 88 Q HA -0.342 4.122 4.340 0.208 0.000 0.204 88 Q C 2.202 178.251 176.000 0.081 0.000 0.984 88 Q CA 4.034 59.927 55.803 0.151 0.000 0.846 88 Q CB -0.145 28.633 28.738 0.068 0.000 0.902 88 Q HN -0.298 7.968 8.270 0.170 0.107 0.421 89 G N -0.477 108.361 108.800 0.063 0.000 2.450 89 G HA2 -0.285 3.683 3.960 0.015 0.000 0.220 89 G HA3 -0.285 3.698 3.960 0.038 0.000 0.220 89 G C 0.068 175.002 174.900 0.057 0.000 1.130 89 G CA 1.180 46.305 45.100 0.041 0.000 0.760 89 G HN 0.629 8.959 8.290 0.067 0.000 0.557 90 A N 0.494 123.372 122.820 0.096 0.000 2.238 90 A HA 0.144 4.496 4.320 0.053 0.000 0.208 90 A C 0.720 178.348 177.584 0.073 0.000 1.177 90 A CA -0.509 51.576 52.037 0.080 0.000 0.804 90 A CB -0.291 18.765 19.000 0.094 0.000 0.823 90 A HN -0.767 7.324 8.150 0.139 0.142 0.482 91 G N -1.388 107.462 108.800 0.083 0.000 2.136 91 G HA2 -0.296 3.700 3.960 0.060 0.000 0.242 91 G HA3 -0.296 3.700 3.960 0.060 0.000 0.242 91 G C -0.190 174.791 174.900 0.135 0.000 0.989 91 G CA 0.068 45.216 45.100 0.080 0.000 0.682 91 G HN 0.004 8.139 8.290 0.084 0.205 0.522 92 M N 3.777 123.494 119.600 0.196 0.000 3.254 92 M HA 0.032 4.754 4.480 0.283 -0.073 0.257 92 M C -1.854 174.730 176.300 0.473 0.000 1.490 92 M CA 0.661 56.140 55.300 0.298 0.000 1.620 92 M CB -1.190 31.549 32.600 0.232 0.000 1.157 92 M HN -0.089 8.282 8.290 0.193 0.034 0.541 93 V N -2.251 117.863 119.914 0.333 0.000 3.155 93 V HA 1.039 5.340 4.120 0.136 -0.099 0.313 93 V C -1.738 174.209 176.094 -0.246 0.000 1.162 93 V CA -3.802 58.545 62.300 0.077 0.000 1.048 93 V CB 4.127 35.942 31.823 -0.013 0.000 1.092 93 V HN 0.169 8.469 8.190 0.253 0.042 0.447 94 G N -2.617 105.662 108.800 -0.868 0.000 2.559 94 G HA2 0.477 4.166 3.960 -0.454 0.000 0.291 94 G HA3 0.477 3.675 3.960 -1.358 -0.053 0.291 94 G C -3.582 170.555 174.900 -1.272 0.000 1.424 94 G CA 0.390 44.827 45.100 -1.105 0.000 0.786 94 G HN 0.457 8.188 8.290 -0.931 0.000 0.485 95 K N 0.643 120.653 120.400 -0.650 0.000 2.652 95 K HA 0.451 4.729 4.320 -0.326 -0.154 0.249 95 K C -2.629 173.909 176.600 -0.102 0.000 0.986 95 K CA -0.250 55.860 56.287 -0.294 0.000 0.867 95 K CB 4.009 36.415 32.500 -0.156 0.000 1.201 95 K HN 0.675 8.625 8.250 -0.305 0.117 0.450 96 V N 8.111 128.013 119.914 -0.020 0.000 2.398 96 V HA 0.542 4.397 4.120 -0.723 -0.169 0.286 96 V C -2.072 173.950 176.094 -0.120 0.000 1.026 96 V CA -3.031 59.048 62.300 -0.369 0.000 0.868 96 V CB 3.200 34.650 31.823 -0.621 0.000 0.982 96 V HN 1.016 9.317 8.190 0.186 0.000 0.443 97 T N 11.397 125.860 114.554 -0.151 0.000 2.753 97 T HA 0.280 4.799 4.350 0.069 -0.127 0.297 97 T C -0.775 173.909 174.700 -0.025 0.000 0.981 97 T CA -0.447 61.645 62.100 -0.015 0.000 0.956 97 T CB 0.377 69.246 68.868 0.002 0.000 0.936 97 T HN 0.791 8.757 8.240 -0.262 0.117 0.463 98 V N 9.378 129.312 119.914 0.034 0.000 2.370 98 V HA 0.014 4.275 4.120 -0.055 -0.174 0.257 98 V C -0.502 175.614 176.094 0.037 0.000 1.064 98 V CA 0.045 62.347 62.300 0.003 0.000 0.975 98 V CB -0.957 30.871 31.823 0.008 0.000 1.067 98 V HN 0.977 9.258 8.190 0.152 0.000 0.485 99 N N 0.000 118.710 118.700 0.016 0.000 1.763 99 N HA 0.000 4.757 4.740 0.028 0.000 0.220 99 N CA 0.000 53.063 53.050 0.021 0.000 0.885 99 N CB 0.000 38.499 38.487 0.019 0.000 1.341 99 N HN 0.000 8.380 8.380 0.000 0.000 0.667