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 2fn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMELFPVEL EKDEDGLGIS IIGMGVGADA GLEKLGIFVK TVTEGGAAQR DATA SEQUENCE DGRIQVNDQI VEVDGISLVG VTQNFAATVL RNTKGNVRFV IGRE 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.978 174.900 0.131 0.000 0.946 1 G CA 0.000 45.143 45.100 0.071 0.000 0.502 2 H N -2.472 116.619 119.070 0.035 0.000 2.974 2 H HA 0.189 4.764 4.556 0.032 0.000 0.366 2 H C -1.476 173.884 175.328 0.053 0.000 1.155 2 H CA -1.075 54.996 56.048 0.038 0.000 1.186 2 H CB 2.350 32.132 29.762 0.034 0.000 1.799 2 H HN -0.396 7.745 8.280 -0.232 0.000 0.541 3 M N 3.800 123.436 119.600 0.061 0.000 2.266 3 M HA -0.076 4.507 4.480 -0.019 -0.114 0.340 3 M C -0.944 175.412 176.300 0.095 0.000 1.486 3 M CA -0.023 55.294 55.300 0.030 0.000 1.209 3 M CB 0.802 33.422 32.600 0.034 0.000 1.714 3 M HN 0.253 8.612 8.290 0.115 0.000 0.459 4 E N 8.486 128.736 120.200 0.083 0.000 2.105 4 E HA 0.080 4.595 4.350 0.275 0.000 0.285 4 E C -1.905 174.824 176.600 0.215 0.000 1.055 4 E CA -1.139 55.395 56.400 0.223 0.000 0.843 4 E CB 1.114 30.969 29.700 0.258 0.000 1.067 4 E HN 0.460 8.721 8.360 0.020 0.111 0.398 5 L N 5.886 127.181 121.223 0.120 0.000 2.268 5 L HA 0.099 4.432 4.340 -0.201 -0.114 0.289 5 L C -0.068 176.834 176.870 0.054 0.000 1.064 5 L CA -1.359 53.464 54.840 -0.029 0.000 0.824 5 L CB -1.566 40.476 42.059 -0.029 0.000 1.202 5 L HN 0.373 8.685 8.230 0.137 0.000 0.433 6 F N 3.020 122.991 119.950 0.036 0.000 2.532 6 F HA 0.610 5.162 4.527 0.042 0.000 0.321 6 F C -2.887 172.945 175.800 0.053 0.000 1.089 6 F CA -3.926 54.099 58.000 0.042 0.000 0.926 6 F CB 1.488 40.510 39.000 0.037 0.000 1.168 6 F HN 0.936 8.658 8.300 -0.769 0.117 0.459 7 P HA 0.170 4.783 4.420 0.124 -0.119 0.292 7 P C -1.365 176.089 177.300 0.257 0.000 1.287 7 P CA -0.805 62.402 63.100 0.179 0.000 0.800 7 P CB 0.849 32.619 31.700 0.117 0.000 0.945 8 V N 5.532 125.610 119.914 0.273 0.000 2.349 8 V HA 0.150 4.404 4.120 0.224 0.000 0.284 8 V C -1.573 174.682 176.094 0.270 0.000 1.014 8 V CA -0.885 61.584 62.300 0.283 0.000 0.826 8 V CB 2.111 34.135 31.823 0.335 0.000 1.009 8 V HN 0.884 9.104 8.190 0.259 0.125 0.431 9 E N 8.045 128.348 120.200 0.173 0.000 2.001 9 E HA 0.585 5.222 4.350 0.123 -0.212 0.279 9 E C -1.116 175.575 176.600 0.152 0.000 1.045 9 E CA -1.041 55.437 56.400 0.130 0.000 0.833 9 E CB 0.690 30.432 29.700 0.070 0.000 1.077 9 E HN 0.278 8.724 8.360 0.143 0.000 0.397 10 L N 6.336 127.694 121.223 0.225 0.000 2.334 10 L HA 0.290 4.731 4.340 0.168 0.000 0.277 10 L C -1.094 175.860 176.870 0.141 0.000 1.075 10 L CA -1.407 53.569 54.840 0.226 0.000 0.804 10 L CB 2.532 44.856 42.059 0.442 0.000 1.174 10 L HN 0.678 8.959 8.230 0.253 0.101 0.438 11 E N 4.768 125.029 120.200 0.101 0.000 2.267 11 E HA 0.032 4.540 4.350 0.061 -0.121 0.241 11 E C -1.129 175.511 176.600 0.066 0.000 0.950 11 E CA -1.300 55.141 56.400 0.068 0.000 0.776 11 E CB 0.056 29.784 29.700 0.047 0.000 1.207 11 E HN 0.311 8.728 8.360 0.095 0.000 0.436 12 K N 4.821 125.267 120.400 0.076 0.000 2.318 12 K HA 0.077 4.436 4.320 0.065 0.000 0.243 12 K C -0.563 176.063 176.600 0.044 0.000 1.047 12 K CA -1.311 55.017 56.287 0.069 0.000 0.937 12 K CB 1.144 33.700 32.500 0.094 0.000 1.225 12 K HN 0.402 8.580 8.250 0.082 0.121 0.506 13 D N -1.177 119.246 120.400 0.038 0.000 2.414 13 D HA -0.141 4.513 4.640 0.023 0.000 0.259 13 D C 0.850 177.163 176.300 0.022 0.000 1.269 13 D CA 0.427 54.443 54.000 0.027 0.000 1.028 13 D CB 1.733 42.548 40.800 0.024 0.000 1.093 13 D HN 0.061 8.457 8.370 0.044 0.000 0.545 14 E N -2.294 117.916 120.200 0.016 0.000 2.371 14 E HA -0.257 4.098 4.350 0.010 0.000 0.194 14 E C 0.314 176.920 176.600 0.010 0.000 1.012 14 E CA 1.848 58.254 56.400 0.011 0.000 0.860 14 E CB -0.151 29.554 29.700 0.008 0.000 0.811 14 E HN 0.233 8.602 8.360 0.015 0.000 0.502 15 D N 0.301 120.709 120.400 0.014 0.000 2.097 15 D HA -0.139 4.507 4.640 0.010 0.000 0.197 15 D C 0.894 177.204 176.300 0.017 0.000 0.984 15 D CA 1.828 55.836 54.000 0.014 0.000 0.826 15 D CB 1.248 42.058 40.800 0.016 0.000 0.973 15 D HN -0.176 8.534 8.370 0.016 -0.331 0.460 16 G N -2.147 106.669 108.800 0.026 0.000 2.181 16 G HA2 -0.193 3.785 3.960 0.031 0.000 0.098 16 G HA3 -0.193 3.784 3.960 0.029 0.000 0.098 16 G C -0.891 174.045 174.900 0.060 0.000 1.237 16 G CA -0.456 44.666 45.100 0.035 0.000 1.238 16 G HN -0.458 7.849 8.290 0.028 0.000 0.468 17 L N 4.342 125.609 121.223 0.074 0.000 2.349 17 L HA 0.221 4.631 4.340 0.116 0.000 0.200 17 L C 1.117 178.027 176.870 0.066 0.000 1.064 17 L CA 0.350 55.252 54.840 0.103 0.000 0.821 17 L CB 0.542 42.700 42.059 0.165 0.000 1.027 17 L HN 0.289 8.555 8.230 0.061 0.000 0.476 18 G N -1.749 107.083 108.800 0.053 0.000 2.198 18 G HA2 -0.446 3.533 3.960 0.032 0.000 0.257 18 G HA3 -0.446 3.533 3.960 0.031 0.000 0.257 18 G C -1.050 173.872 174.900 0.037 0.000 1.042 18 G CA 0.358 45.481 45.100 0.037 0.000 0.791 18 G HN 0.264 8.586 8.290 0.054 0.000 0.502 19 I N -6.095 114.505 120.570 0.050 0.000 2.982 19 I HA 0.717 4.905 4.170 0.029 0.000 0.312 19 I C -2.123 174.022 176.117 0.046 0.000 1.041 19 I CA -2.103 59.223 61.300 0.043 0.000 1.053 19 I CB 2.083 40.109 38.000 0.043 0.000 1.248 19 I HN -0.609 7.625 8.210 0.064 0.014 0.471 20 S N 0.166 115.891 115.700 0.042 0.000 2.570 20 S HA 0.456 4.954 4.470 0.047 0.000 0.286 20 S C -1.585 173.048 174.600 0.056 0.000 1.099 20 S CA -1.366 56.861 58.200 0.045 0.000 0.913 20 S CB 2.843 66.064 63.200 0.036 0.000 1.085 20 S HN 0.520 8.736 8.310 0.035 0.115 0.480 21 I N -2.492 118.117 120.570 0.064 0.000 3.170 21 I HA 0.874 5.276 4.170 0.088 -0.179 0.312 21 I C -1.993 174.175 176.117 0.086 0.000 1.085 21 I CA -1.954 59.395 61.300 0.080 0.000 0.999 21 I CB 4.283 42.331 38.000 0.081 0.000 1.233 21 I HN 0.012 8.256 8.210 0.058 0.000 0.467 22 I N 1.288 121.928 120.570 0.116 0.000 2.569 22 I HA 0.319 4.542 4.170 0.088 0.000 0.290 22 I C -1.901 174.302 176.117 0.142 0.000 1.088 22 I CA -1.578 59.794 61.300 0.120 0.000 1.047 22 I CB 4.123 42.195 38.000 0.119 0.000 1.237 22 I HN 0.839 9.038 8.210 0.140 0.096 0.421 23 G N 7.262 116.125 108.800 0.105 0.000 2.475 23 G HA2 0.376 4.502 3.960 0.092 0.000 0.322 23 G HA3 0.376 4.379 3.960 0.071 0.000 0.322 23 G C -1.086 173.878 174.900 0.106 0.000 1.044 23 G CA -0.683 44.474 45.100 0.094 0.000 1.047 23 G HN 0.299 8.641 8.290 0.085 0.000 0.436 24 M N 2.552 122.245 119.600 0.154 0.000 2.134 24 M HA 0.279 4.821 4.480 0.102 0.000 0.249 24 M C -0.176 176.230 176.300 0.177 0.000 0.955 24 M CA -0.917 54.480 55.300 0.160 0.000 1.037 24 M CB 1.837 34.538 32.600 0.168 0.000 2.110 24 M HN 0.372 8.650 8.290 0.175 0.117 0.449 25 G N 1.934 110.791 108.800 0.095 0.000 2.195 25 G HA2 -0.151 3.834 3.960 0.040 0.000 0.264 25 G HA3 -0.151 3.835 3.960 0.042 0.000 0.264 25 G C -0.753 174.205 174.900 0.098 0.000 1.148 25 G CA 0.200 45.340 45.100 0.066 0.000 1.023 25 G HN 0.246 8.579 8.290 0.071 0.000 0.429 26 V N 4.109 124.092 119.914 0.114 0.000 2.439 26 V HA -0.076 4.159 4.120 0.192 0.000 0.271 26 V C 0.312 176.455 176.094 0.082 0.000 1.040 26 V CA -0.381 62.011 62.300 0.154 0.000 1.002 26 V CB 1.321 33.273 31.823 0.215 0.000 1.000 26 V HN -0.078 8.152 8.190 0.066 0.000 0.477 27 G N 9.113 117.956 108.800 0.071 0.000 2.916 27 G HA2 -0.037 4.168 3.960 0.034 0.000 0.280 27 G HA3 -0.037 3.944 3.960 0.037 0.000 0.280 27 G C -0.696 174.231 174.900 0.044 0.000 0.758 27 G CA -0.212 44.914 45.100 0.044 0.000 1.993 27 G HN 0.437 8.774 8.290 0.080 0.000 0.564 28 A N 4.700 127.546 122.820 0.044 0.000 2.076 28 A HA -0.243 4.111 4.320 0.056 0.000 0.220 28 A C 0.980 178.582 177.584 0.029 0.000 1.160 28 A CA 1.533 53.595 52.037 0.041 0.000 0.653 28 A CB 0.143 19.161 19.000 0.030 0.000 0.801 28 A HN -0.015 8.112 8.150 0.039 0.047 0.455 29 D N -5.638 114.776 120.400 0.023 0.000 2.332 29 D HA -0.296 4.352 4.640 0.015 0.000 0.166 29 D C -0.073 176.236 176.300 0.014 0.000 1.574 29 D CA 2.009 56.019 54.000 0.017 0.000 1.598 29 D CB -1.161 39.649 40.800 0.017 0.000 1.354 29 D HN 0.221 8.557 8.370 0.022 0.048 0.481 30 A N -1.084 121.745 122.820 0.015 0.000 1.972 30 A HA -0.105 4.222 4.320 0.013 0.000 0.219 30 A C 0.919 178.508 177.584 0.009 0.000 1.169 30 A CA 1.853 53.898 52.037 0.013 0.000 0.635 30 A CB 0.393 19.402 19.000 0.014 0.000 0.810 30 A HN -0.114 7.888 8.150 0.019 0.158 0.446 31 G N -4.682 104.123 108.800 0.008 0.000 2.428 31 G HA2 -0.237 3.725 3.960 0.004 0.000 0.199 31 G HA3 -0.237 3.725 3.960 0.003 0.000 0.199 31 G C 0.392 175.293 174.900 0.001 0.000 1.005 31 G CA 0.611 45.713 45.100 0.004 0.000 0.671 31 G HN -0.068 8.204 8.290 0.010 0.024 0.485 32 L N 1.357 122.580 121.223 -0.000 0.000 1.993 32 L HA 0.079 4.414 4.340 -0.008 0.000 0.206 32 L C 0.108 176.972 176.870 -0.009 0.000 1.074 32 L CA 1.409 56.245 54.840 -0.006 0.000 0.746 32 L CB 0.152 42.206 42.059 -0.007 0.000 0.896 32 L HN -0.487 7.687 8.230 0.003 0.058 0.435 33 E N -3.537 116.659 120.200 -0.005 0.000 2.689 33 E HA -0.292 4.060 4.350 0.004 0.000 0.165 33 E C -1.273 175.314 176.600 -0.022 0.000 1.609 33 E CA 0.246 56.643 56.400 -0.005 0.000 0.674 33 E CB -1.647 28.054 29.700 0.002 0.000 1.103 33 E HN -0.066 8.294 8.360 -0.001 0.000 0.373 34 K N -1.411 118.967 120.400 -0.036 0.000 2.332 34 K HA -0.022 4.263 4.320 -0.058 0.000 0.246 34 K C 0.167 176.717 176.600 -0.084 0.000 1.066 34 K CA -0.357 55.893 56.287 -0.063 0.000 0.898 34 K CB 0.691 33.145 32.500 -0.076 0.000 1.192 34 K HN -0.410 7.823 8.250 -0.028 0.000 0.509 35 L N -3.441 117.714 121.223 -0.114 0.000 2.543 35 L HA -0.153 4.123 4.340 -0.106 0.000 0.285 35 L C 0.430 177.179 176.870 -0.201 0.000 1.236 35 L CA 1.006 55.764 54.840 -0.137 0.000 0.871 35 L CB -0.192 41.778 42.059 -0.148 0.000 1.121 35 L HN 0.047 8.210 8.230 -0.111 0.000 0.501 36 G N 0.776 109.482 108.800 -0.157 0.000 3.820 36 G HA2 0.181 3.932 3.960 -0.349 0.000 0.293 36 G HA3 0.181 4.233 3.960 0.011 -0.086 0.293 36 G C -0.784 173.999 174.900 -0.195 0.000 1.152 36 G CA -0.846 44.151 45.100 -0.172 0.000 0.921 36 G HN 0.526 8.758 8.290 -0.098 0.000 0.544 37 I N 1.980 122.383 120.570 -0.278 0.000 2.281 37 I HA 0.679 5.128 4.170 0.000 -0.278 0.293 37 I C -1.240 174.733 176.117 -0.240 0.000 1.085 37 I CA -2.168 59.048 61.300 -0.140 0.000 1.257 37 I CB -1.739 36.226 38.000 -0.059 0.000 1.430 37 I HN -0.416 7.532 8.210 -0.303 0.081 0.489 38 F N 7.051 127.009 119.950 0.014 0.000 2.411 38 F HA 0.165 4.781 4.527 0.006 -0.085 0.324 38 F C -0.082 175.726 175.800 0.013 0.000 1.086 38 F CA -1.060 56.946 58.000 0.009 0.000 1.028 38 F CB 2.379 41.382 39.000 0.006 0.000 1.284 38 F HN 0.335 8.801 8.300 0.276 0.000 0.501 39 V N -0.217 119.827 119.914 0.217 0.000 2.530 39 V HA -0.156 4.022 4.120 0.096 0.000 0.282 39 V C -0.694 175.464 176.094 0.106 0.000 1.048 39 V CA 1.425 63.795 62.300 0.116 0.000 0.997 39 V CB -0.304 31.555 31.823 0.061 0.000 0.987 39 V HN 0.356 8.700 8.190 0.258 0.000 0.477 40 K N 8.313 128.760 120.400 0.077 0.000 2.141 40 K HA 0.084 4.436 4.320 0.053 0.000 0.202 40 K C -0.246 176.373 176.600 0.031 0.000 1.045 40 K CA 0.329 56.648 56.287 0.054 0.000 0.971 40 K CB 1.984 34.515 32.500 0.052 0.000 0.795 40 K HN 0.888 9.063 8.250 0.072 0.118 0.459 41 T N -2.549 112.022 114.554 0.028 0.000 2.821 41 T HA 0.104 4.461 4.350 0.011 0.000 0.306 41 T C -2.574 172.133 174.700 0.012 0.000 1.313 41 T CA -1.066 61.044 62.100 0.016 0.000 1.012 41 T CB 3.048 71.926 68.868 0.016 0.000 1.298 41 T HN -0.447 7.709 8.240 0.035 0.105 0.502 42 V N -0.502 119.415 119.914 0.004 0.000 3.102 42 V HA 0.448 4.569 4.120 0.002 0.000 0.312 42 V C -0.800 175.296 176.094 0.003 0.000 1.135 42 V CA -2.330 59.969 62.300 -0.003 0.000 1.022 42 V CB 3.205 35.015 31.823 -0.023 0.000 1.056 42 V HN 0.137 8.329 8.190 0.003 0.000 0.436 43 T N 1.969 116.527 114.554 0.007 0.000 2.855 43 T HA -0.139 4.217 4.350 0.010 0.000 0.322 43 T C 1.149 175.851 174.700 0.003 0.000 1.088 43 T CA 0.405 62.510 62.100 0.009 0.000 1.104 43 T CB 1.389 70.266 68.868 0.015 0.000 0.996 43 T HN 0.099 8.344 8.240 0.009 0.000 0.549 44 E N 1.608 121.811 120.200 0.004 0.000 2.187 44 E HA -0.325 4.025 4.350 0.000 0.000 0.199 44 E C -0.180 176.420 176.600 0.000 0.000 1.004 44 E CA 2.003 58.404 56.400 0.002 0.000 0.813 44 E CB -0.052 29.649 29.700 0.003 0.000 0.736 44 E HN 0.317 8.680 8.360 0.006 0.000 0.468 45 G N -3.507 105.294 108.800 0.002 0.000 4.120 45 G HA2 0.087 4.045 3.960 -0.003 0.000 0.195 45 G HA3 0.087 4.048 3.960 0.002 0.000 0.195 45 G C -0.575 174.328 174.900 0.005 0.000 1.420 45 G CA -0.145 44.955 45.100 0.001 0.000 0.981 45 G HN -0.793 7.472 8.290 0.005 0.028 0.496 46 G N 1.949 110.755 108.800 0.009 0.000 2.699 46 G HA2 -0.504 3.465 3.960 0.015 0.000 0.347 46 G HA3 -0.504 3.468 3.960 0.020 0.000 0.347 46 G C -0.426 174.484 174.900 0.016 0.000 1.225 46 G CA 2.251 47.360 45.100 0.015 0.000 0.973 46 G HN -0.031 8.264 8.290 0.008 0.000 0.551 47 A N 0.875 123.708 122.820 0.022 0.000 2.585 47 A HA 0.316 4.647 4.320 0.018 0.000 0.266 47 A C -0.683 176.914 177.584 0.022 0.000 1.178 47 A CA -0.483 51.568 52.037 0.025 0.000 0.966 47 A CB 0.582 19.604 19.000 0.036 0.000 1.170 47 A HN 0.187 8.353 8.150 0.026 0.000 0.558 48 A N -0.706 122.119 122.820 0.009 0.000 1.909 48 A HA 0.091 4.399 4.320 -0.019 0.000 0.210 48 A C 1.423 178.987 177.584 -0.033 0.000 1.273 48 A CA 1.858 53.883 52.037 -0.021 0.000 0.654 48 A CB 0.736 19.713 19.000 -0.039 0.000 0.945 48 A HN 0.003 8.095 8.150 0.010 0.063 0.471 49 Q N -3.806 115.980 119.800 -0.024 0.000 2.432 49 Q HA -0.086 4.235 4.340 -0.031 0.000 0.205 49 Q C 1.610 177.601 176.000 -0.014 0.000 0.945 49 Q CA 1.649 57.438 55.803 -0.022 0.000 0.924 49 Q CB 0.527 29.254 28.738 -0.018 0.000 1.016 49 Q HN -0.233 8.027 8.270 -0.016 0.000 0.503 50 R N -2.750 117.745 120.500 -0.008 0.000 2.300 50 R HA -0.022 4.314 4.340 -0.005 0.000 0.199 50 R C 0.691 176.990 176.300 -0.002 0.000 0.920 50 R CA 0.562 56.660 56.100 -0.003 0.000 1.046 50 R CB -0.417 29.885 30.300 0.002 0.000 0.984 50 R HN -0.898 7.401 8.270 -0.005 -0.032 0.493 51 D N -1.956 118.442 120.400 -0.003 0.000 2.084 51 D HA -0.154 4.490 4.640 0.007 0.000 0.199 51 D C 1.092 177.386 176.300 -0.009 0.000 0.981 51 D CA 1.534 55.535 54.000 0.001 0.000 0.841 51 D CB 0.716 41.520 40.800 0.006 0.000 0.997 51 D HN -0.785 7.346 8.370 -0.006 0.235 0.454 52 G N -0.844 107.944 108.800 -0.019 0.000 2.352 52 G HA2 -0.284 3.660 3.960 -0.027 0.000 0.204 52 G HA3 -0.284 3.662 3.960 -0.024 0.000 0.204 52 G C 0.336 175.212 174.900 -0.039 0.000 1.004 52 G CA -0.272 44.812 45.100 -0.027 0.000 0.648 52 G HN -0.452 7.824 8.290 -0.024 0.000 0.491 53 R N 1.417 121.895 120.500 -0.037 0.000 2.100 53 R HA 0.042 4.326 4.340 -0.093 0.000 0.220 53 R C 0.239 176.514 176.300 -0.041 0.000 1.091 53 R CA 0.306 56.371 56.100 -0.059 0.000 0.986 53 R CB 0.724 31.002 30.300 -0.037 0.000 0.888 53 R HN 0.212 8.825 8.270 -0.022 -0.356 0.444 54 I N -0.485 120.067 120.570 -0.030 0.000 2.499 54 I HA -0.034 4.160 4.170 0.040 0.000 0.296 54 I C -1.417 174.673 176.117 -0.046 0.000 0.992 54 I CA -0.592 60.684 61.300 -0.041 0.000 1.297 54 I CB 1.536 39.423 38.000 -0.189 0.000 1.410 54 I HN -0.569 7.618 8.210 -0.039 0.000 0.507 55 Q N 4.794 124.580 119.800 -0.023 0.000 2.528 55 Q HA 0.349 4.672 4.340 -0.028 0.000 0.289 55 Q C 0.139 176.130 176.000 -0.015 0.000 1.091 55 Q CA -1.618 54.176 55.803 -0.015 0.000 0.797 55 Q CB 3.155 31.898 28.738 0.009 0.000 1.466 55 Q HN 0.028 8.559 8.270 0.004 -0.258 0.436 56 V N 0.678 120.588 119.914 -0.007 0.000 3.461 56 V HA -0.158 3.961 4.120 -0.002 0.000 0.267 56 V C -1.337 174.776 176.094 0.031 0.000 1.186 56 V CA 1.092 63.395 62.300 0.004 0.000 1.154 56 V CB 0.266 32.089 31.823 -0.001 0.000 0.802 56 V HN 0.437 8.622 8.190 -0.008 0.000 0.474 57 N N -5.960 112.763 118.700 0.038 0.000 2.214 57 N HA 0.021 4.791 4.740 0.050 0.000 0.214 57 N C -0.940 174.642 175.510 0.119 0.000 1.132 57 N CA -0.751 52.333 53.050 0.056 0.000 0.856 57 N CB 0.290 38.791 38.487 0.023 0.000 1.020 57 N HN -0.365 7.962 8.380 0.028 0.071 0.509 58 D N 0.259 120.731 120.400 0.119 0.000 2.511 58 D HA 0.105 4.843 4.640 0.164 0.000 0.276 58 D C -1.662 174.733 176.300 0.159 0.000 1.220 58 D CA -0.383 53.701 54.000 0.140 0.000 1.077 58 D CB 1.728 42.595 40.800 0.112 0.000 1.126 58 D HN -0.667 7.669 8.370 0.081 0.083 0.583 59 Q N -1.442 118.388 119.800 0.050 0.000 2.285 59 Q HA 0.254 4.640 4.340 -0.068 -0.087 0.269 59 Q C -1.396 174.536 176.000 -0.113 0.000 1.030 59 Q CA -0.740 55.006 55.803 -0.094 0.000 0.788 59 Q CB 3.379 31.944 28.738 -0.289 0.000 1.266 59 Q HN 0.130 8.418 8.270 0.029 0.000 0.438 60 I N 6.635 127.156 120.570 -0.081 0.000 2.494 60 I HA -0.108 4.065 4.170 0.005 0.000 0.289 60 I C -1.025 175.048 176.117 -0.074 0.000 1.106 60 I CA -0.408 60.877 61.300 -0.025 0.000 1.369 60 I CB -1.522 36.507 38.000 0.048 0.000 1.410 60 I HN -0.013 8.147 8.210 -0.082 0.000 0.523 61 V N 6.916 126.778 119.914 -0.087 0.000 2.492 61 V HA 0.087 4.139 4.120 -0.113 0.000 0.241 61 V C -0.284 175.775 176.094 -0.058 0.000 1.041 61 V CA 1.375 63.614 62.300 -0.101 0.000 1.057 61 V CB 1.223 32.962 31.823 -0.141 0.000 0.711 61 V HN -0.175 7.963 8.190 -0.087 0.000 0.468 62 E N -2.508 117.670 120.200 -0.036 0.000 2.311 62 E HA 0.273 4.622 4.350 -0.002 0.000 0.281 62 E C -2.547 174.048 176.600 -0.008 0.000 0.905 62 E CA -0.581 55.809 56.400 -0.016 0.000 0.778 62 E CB 4.055 33.738 29.700 -0.029 0.000 1.240 62 E HN -0.069 8.170 8.360 -0.041 0.097 0.410 63 V N 6.532 126.439 119.914 -0.011 0.000 2.495 63 V HA 0.489 4.741 4.120 -0.133 -0.212 0.298 63 V C -0.330 175.708 176.094 -0.093 0.000 1.031 63 V CA -0.945 61.303 62.300 -0.086 0.000 0.871 63 V CB 2.702 34.472 31.823 -0.087 0.000 0.988 63 V HN 0.362 8.560 8.190 0.014 0.000 0.432 64 D N 8.698 129.014 120.400 -0.140 0.000 3.059 64 D HA -0.405 4.165 4.640 -0.118 0.000 0.220 64 D C -0.182 176.085 176.300 -0.055 0.000 1.169 64 D CA 1.258 55.194 54.000 -0.106 0.000 0.902 64 D CB -0.260 40.474 40.800 -0.109 0.000 1.116 64 D HN 0.714 8.970 8.370 -0.190 0.000 0.417 65 G N -5.198 103.578 108.800 -0.040 0.000 2.143 65 G HA2 -0.483 3.780 3.960 -0.018 0.000 0.248 65 G HA3 -0.483 3.466 3.960 -0.019 0.000 0.248 65 G C -0.076 174.825 174.900 0.000 0.000 0.991 65 G CA 0.266 45.354 45.100 -0.019 0.000 0.689 65 G HN 0.316 8.514 8.290 -0.050 0.062 0.522 66 I N -0.097 120.481 120.570 0.015 0.000 2.928 66 I HA -0.186 4.019 4.170 0.058 0.000 0.266 66 I C -0.887 175.275 176.117 0.075 0.000 1.234 66 I CA 0.340 61.679 61.300 0.065 0.000 1.483 66 I CB 0.441 38.501 38.000 0.101 0.000 1.097 66 I HN -0.089 7.957 8.210 -0.000 0.163 0.455 67 S N -1.439 114.279 115.700 0.030 0.000 3.272 67 S HA -0.292 4.171 4.470 -0.012 0.000 0.355 67 S C 0.565 175.148 174.600 -0.030 0.000 0.875 67 S CA 0.748 58.945 58.200 -0.005 0.000 1.357 67 S CB -1.556 61.630 63.200 -0.022 0.000 1.069 67 S HN -0.045 8.308 8.310 0.016 -0.034 0.561 68 L N -4.202 117.011 121.223 -0.016 0.000 2.888 68 L HA 0.359 4.554 4.340 -0.243 0.000 0.237 68 L C -0.814 175.971 176.870 -0.141 0.000 1.288 68 L CA -1.570 53.215 54.840 -0.092 0.000 1.110 68 L CB -1.700 40.425 42.059 0.110 0.000 1.441 68 L HN 0.004 8.242 8.230 0.013 0.000 0.474 69 V N 2.282 122.119 119.914 -0.129 0.000 2.359 69 V HA -0.222 3.830 4.120 -0.113 0.000 0.248 69 V C 0.711 176.723 176.094 -0.137 0.000 1.091 69 V CA 1.302 63.530 62.300 -0.119 0.000 1.103 69 V CB -2.076 29.692 31.823 -0.093 0.000 1.176 69 V HN -0.860 7.147 8.190 -0.115 0.115 0.488 70 G N 7.358 116.074 108.800 -0.139 0.000 2.181 70 G HA2 -0.222 3.677 3.960 -0.102 0.000 0.152 70 G HA3 -0.222 3.667 3.960 -0.118 0.000 0.152 70 G C -1.296 173.509 174.900 -0.158 0.000 1.026 70 G CA -0.352 44.672 45.100 -0.127 0.000 0.699 70 G HN 0.051 8.261 8.290 -0.134 0.000 0.497 71 V N -3.217 116.589 119.914 -0.180 0.000 3.302 71 V HA 0.553 4.536 4.120 -0.228 0.000 0.316 71 V C -1.217 174.841 176.094 -0.059 0.000 1.111 71 V CA -2.024 60.153 62.300 -0.205 0.000 1.029 71 V CB 0.819 32.397 31.823 -0.407 0.000 1.170 71 V HN -0.667 7.430 8.190 -0.156 0.000 0.452 72 T N -4.950 109.608 114.554 0.007 0.000 2.849 72 T HA 0.193 4.560 4.350 0.028 0.000 0.276 72 T C 0.784 175.541 174.700 0.095 0.000 0.971 72 T CA -1.893 60.237 62.100 0.051 0.000 0.949 72 T CB 1.664 70.568 68.868 0.060 0.000 1.093 72 T HN -0.185 8.063 8.240 0.014 0.000 0.545 73 Q N 1.248 121.096 119.800 0.079 0.000 2.224 73 Q HA -0.198 4.194 4.340 0.088 0.000 0.203 73 Q C 1.663 177.717 176.000 0.090 0.000 0.970 73 Q CA 3.422 59.274 55.803 0.082 0.000 0.865 73 Q CB -0.613 28.165 28.738 0.066 0.000 0.922 73 Q HN 0.726 9.034 8.270 0.063 0.000 0.445 74 N N -0.079 118.678 118.700 0.095 0.000 2.106 74 N HA -0.268 4.503 4.740 0.051 0.000 0.188 74 N C 1.629 177.196 175.510 0.095 0.000 1.029 74 N CA 3.747 56.844 53.050 0.080 0.000 0.848 74 N CB -0.641 37.891 38.487 0.076 0.000 1.007 74 N HN 0.189 8.592 8.380 0.093 0.032 0.423 75 F N 1.754 121.706 119.950 0.002 0.000 2.075 75 F HA -0.349 4.176 4.527 -0.002 0.000 0.297 75 F C 0.793 176.592 175.800 -0.000 0.000 1.113 75 F CA 3.642 61.641 58.000 -0.002 0.000 1.218 75 F CB 0.089 39.085 39.000 -0.006 0.000 0.984 75 F HN -0.784 7.680 8.300 0.273 0.000 0.472 76 A N -1.597 121.403 122.820 0.300 0.000 1.902 76 A HA -0.444 4.030 4.320 0.256 0.000 0.217 76 A C 1.648 179.280 177.584 0.080 0.000 1.181 76 A CA 3.196 55.349 52.037 0.193 0.000 0.623 76 A CB -1.048 18.040 19.000 0.147 0.000 0.818 76 A HN 0.107 8.440 8.150 0.305 0.000 0.443 77 A N -2.935 119.920 122.820 0.058 0.000 1.972 77 A HA -0.349 3.996 4.320 0.043 0.000 0.219 77 A C 1.972 179.550 177.584 -0.010 0.000 1.169 77 A CA 2.734 54.789 52.037 0.030 0.000 0.635 77 A CB -0.656 18.362 19.000 0.030 0.000 0.810 77 A HN 0.297 8.376 8.150 0.076 0.116 0.446 78 T N 0.344 114.864 114.554 -0.058 0.000 2.737 78 T HA -0.293 4.005 4.350 -0.086 0.000 0.265 78 T C 1.987 176.606 174.700 -0.135 0.000 1.038 78 T CA 3.939 65.965 62.100 -0.123 0.000 1.144 78 T CB 0.013 68.746 68.868 -0.226 0.000 0.866 78 T HN -0.619 7.490 8.240 -0.048 0.102 0.434 79 V N 2.452 122.280 119.914 -0.144 0.000 2.261 79 V HA -0.408 3.625 4.120 -0.146 0.000 0.246 79 V C 1.709 177.778 176.094 -0.042 0.000 1.047 79 V CA 4.527 66.767 62.300 -0.100 0.000 1.015 79 V CB -0.320 31.490 31.823 -0.021 0.000 0.642 79 V HN -0.127 7.893 8.190 -0.146 0.082 0.446 80 L N -5.998 115.231 121.223 0.010 0.000 2.622 80 L HA -0.180 4.192 4.340 0.053 0.000 0.233 80 L C 1.044 177.932 176.870 0.031 0.000 1.156 80 L CA 1.065 55.937 54.840 0.053 0.000 0.866 80 L CB -1.849 40.277 42.059 0.112 0.000 0.980 80 L HN -0.139 8.104 8.230 0.022 0.000 0.448 81 R N -1.419 119.077 120.500 -0.005 0.000 2.167 81 R HA -0.142 4.200 4.340 0.004 0.000 0.201 81 R C 1.946 178.229 176.300 -0.028 0.000 1.024 81 R CA 2.087 58.179 56.100 -0.012 0.000 1.053 81 R CB 0.944 31.229 30.300 -0.025 0.000 0.987 81 R HN -0.489 7.544 8.270 -0.024 0.222 0.493 82 N N -0.070 118.599 118.700 -0.051 0.000 2.494 82 N HA -0.135 4.574 4.740 -0.052 0.000 0.182 82 N C 0.069 175.544 175.510 -0.057 0.000 1.076 82 N CA 1.491 54.505 53.050 -0.060 0.000 0.908 82 N CB 0.441 38.876 38.487 -0.086 0.000 0.967 82 N HN 0.001 8.238 8.380 -0.060 0.106 0.449 83 T N -1.660 112.861 114.554 -0.055 0.000 2.813 83 T HA -0.016 4.278 4.350 -0.093 0.000 0.297 83 T C -0.915 173.759 174.700 -0.043 0.000 1.036 83 T CA 0.238 62.296 62.100 -0.071 0.000 1.044 83 T CB 0.775 69.588 68.868 -0.091 0.000 0.993 83 T HN -0.709 7.438 8.240 -0.044 0.067 0.535 84 K N 1.444 121.814 120.400 -0.049 0.000 2.270 84 K HA 0.191 4.503 4.320 -0.014 0.000 0.248 84 K C 0.847 177.441 176.600 -0.010 0.000 1.076 84 K CA -2.008 54.264 56.287 -0.025 0.000 0.957 84 K CB 1.048 33.531 32.500 -0.028 0.000 1.400 84 K HN 0.084 8.288 8.250 -0.077 0.000 0.573 85 G N 0.259 109.060 108.800 0.001 0.000 2.511 85 G HA2 -0.195 3.850 3.960 0.034 0.000 0.216 85 G HA3 -0.195 3.775 3.960 0.016 0.000 0.216 85 G C -0.236 174.675 174.900 0.019 0.000 1.218 85 G CA 1.672 46.782 45.100 0.018 0.000 0.788 85 G HN 0.159 8.447 8.290 -0.002 0.000 0.560 86 N N 2.790 121.489 118.700 -0.001 0.000 2.402 86 N HA 0.445 5.490 4.740 0.022 -0.293 0.252 86 N C -0.809 174.667 175.510 -0.056 0.000 1.118 86 N CA 0.473 53.519 53.050 -0.005 0.000 0.945 86 N CB 0.628 39.112 38.487 -0.005 0.000 1.147 86 N HN -0.169 8.207 8.380 -0.007 0.000 0.495 87 V N 4.017 123.882 119.914 -0.082 0.000 2.555 87 V HA 0.293 4.248 4.120 -0.275 0.000 0.302 87 V C -0.856 175.073 176.094 -0.276 0.000 1.038 87 V CA -1.711 60.413 62.300 -0.294 0.000 0.887 87 V CB 3.098 34.528 31.823 -0.655 0.000 0.991 87 V HN 0.853 8.935 8.190 0.002 0.109 0.434 88 R N 5.565 125.893 120.500 -0.286 0.000 2.280 88 R HA 0.316 4.832 4.340 -0.024 -0.190 0.326 88 R C -0.633 175.551 176.300 -0.193 0.000 1.080 88 R CA -0.908 55.107 56.100 -0.142 0.000 1.002 88 R CB -0.026 30.235 30.300 -0.065 0.000 1.136 88 R HN 0.558 8.653 8.270 -0.291 0.000 0.509 89 F N 4.818 124.779 119.950 0.019 0.000 2.404 89 F HA 0.180 4.800 4.527 -0.011 -0.100 0.359 89 F C -0.100 175.683 175.800 -0.029 0.000 1.134 89 F CA -0.282 57.718 58.000 0.001 0.000 1.160 89 F CB 0.234 39.248 39.000 0.024 0.000 1.186 89 F HN 1.061 9.397 8.300 0.223 0.098 0.526 90 V N 5.930 125.884 119.914 0.068 0.000 2.258 90 V HA 0.254 4.574 4.120 -0.031 -0.219 0.258 90 V C -0.979 175.016 176.094 -0.166 0.000 1.121 90 V CA -0.177 62.097 62.300 -0.043 0.000 0.942 90 V CB -0.523 31.275 31.823 -0.042 0.000 1.170 90 V HN 1.213 9.319 8.190 0.041 0.109 0.487 91 I N 6.632 126.980 120.570 -0.370 0.000 2.498 91 I HA 0.338 4.315 4.170 -0.322 0.000 0.301 91 I C -1.489 173.976 176.117 -1.087 0.000 0.984 91 I CA -1.375 59.582 61.300 -0.571 0.000 1.204 91 I CB 3.360 41.107 38.000 -0.421 0.000 1.362 91 I HN 0.052 8.021 8.210 -0.363 0.023 0.471 92 G N 2.885 111.296 108.800 -0.647 0.000 2.707 92 G HA2 0.721 4.460 3.960 -0.729 0.000 0.299 92 G HA3 0.721 4.463 3.960 -0.278 0.051 0.299 92 G C -3.044 171.755 174.900 -0.168 0.000 1.442 92 G CA -0.459 44.363 45.100 -0.464 0.000 1.009 92 G HN -0.159 7.886 8.290 -0.408 0.000 0.515 93 R N -0.671 119.863 120.500 0.056 0.000 2.716 93 R HA 0.301 4.674 4.340 0.054 0.000 0.271 93 R C -2.213 174.153 176.300 0.110 0.000 1.028 93 R CA -1.169 55.004 56.100 0.120 0.000 0.883 93 R CB 4.200 34.626 30.300 0.209 0.000 1.250 93 R HN 0.412 8.795 8.270 0.189 0.000 0.465 94 E N 0.000 120.219 120.200 0.032 0.000 2.725 94 E HA 0.000 4.419 4.350 -0.155 -0.163 0.291 94 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 94 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 94 E HN 0.000 8.386 8.360 0.044 0.000 0.440