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 1dby_16_A DATA FIRST_RESID 1 DATA SEQUENCE MEAGAVNDDT FKNVVLESSV PVLVDFWAPW CGPCRIIAPV VDEIAGEYKD DATA SEQUENCE KLKCVKLNTD ESPNVASEYG IRSIPTIMVF KGGKKCETII GAVPKATIVQ DATA SEQUENCE TVEKYLN 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 M HA 0.000 4.450 4.480 -0.050 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.053 0.000 1.302 2 E N -0.956 119.220 120.200 -0.040 0.000 2.072 2 E HA -0.125 4.209 4.350 -0.026 0.000 0.191 2 E C 0.653 177.238 176.600 -0.026 0.000 0.985 2 E CA 1.278 57.661 56.400 -0.029 0.000 0.801 2 E CB 0.730 30.415 29.700 -0.025 0.000 0.750 2 E HN 0.033 8.664 8.360 -0.044 -0.298 0.452 3 A N -0.637 122.162 122.820 -0.035 0.000 2.401 3 A HA -0.072 4.400 4.320 -0.018 -0.162 0.259 3 A C 0.231 177.785 177.584 -0.051 0.000 1.103 3 A CA -0.009 52.006 52.037 -0.037 0.000 0.789 3 A CB 0.750 19.718 19.000 -0.053 0.000 1.035 3 A HN -0.376 8.118 8.150 -0.045 -0.370 0.491 4 G N 0.284 109.062 108.800 -0.038 0.000 2.563 4 G HA2 0.069 4.005 3.960 -0.040 0.000 0.283 4 G HA3 0.069 4.012 3.960 -0.028 0.000 0.283 4 G C -2.202 172.674 174.900 -0.040 0.000 1.309 4 G CA -1.252 43.826 45.100 -0.037 0.000 1.022 4 G HN 0.239 8.418 8.290 -0.027 0.095 0.501 5 A N -0.803 122.006 122.820 -0.017 0.000 2.355 5 A HA 0.878 5.391 4.320 0.028 -0.176 0.317 5 A C -0.844 176.767 177.584 0.045 0.000 1.094 5 A CA -1.065 50.985 52.037 0.022 0.000 0.764 5 A CB 2.922 21.938 19.000 0.027 0.000 1.230 5 A HN 0.031 8.173 8.150 -0.013 0.000 0.448 6 V N -3.692 116.268 119.914 0.077 0.000 3.102 6 V HA 0.768 4.918 4.120 0.050 0.000 0.312 6 V C -2.146 173.983 176.094 0.058 0.000 1.135 6 V CA -2.836 59.503 62.300 0.064 0.000 1.022 6 V CB 3.389 35.252 31.823 0.065 0.000 1.056 6 V HN 0.672 8.836 8.190 0.123 0.101 0.436 7 N N -0.181 118.545 118.700 0.043 0.000 2.647 7 N HA 0.463 5.168 4.740 -0.057 0.000 0.266 7 N C -0.614 174.893 175.510 -0.005 0.000 1.373 7 N CA -1.391 51.653 53.050 -0.009 0.000 0.807 7 N CB 3.616 42.102 38.487 -0.003 0.000 1.513 7 N HN 0.225 8.645 8.380 0.067 0.000 0.505 8 D N 0.944 121.291 120.400 -0.089 0.000 2.191 8 D HA -0.379 4.097 4.640 -0.273 0.000 0.190 8 D C 0.953 177.262 176.300 0.014 0.000 1.007 8 D CA 3.676 57.608 54.000 -0.114 0.000 0.865 8 D CB 0.258 40.995 40.800 -0.105 0.000 0.929 8 D HN 0.243 8.551 8.370 -0.104 0.000 0.447 9 D N -2.262 118.150 120.400 0.021 0.000 2.106 9 D HA -0.264 4.398 4.640 0.036 0.000 0.194 9 D C 2.048 178.390 176.300 0.069 0.000 0.988 9 D CA 3.640 57.663 54.000 0.039 0.000 0.845 9 D CB 0.005 40.819 40.800 0.022 0.000 0.990 9 D HN -0.290 8.385 8.370 -0.001 -0.306 0.448 10 T N -1.576 113.016 114.554 0.064 0.000 2.803 10 T HA -0.394 3.975 4.350 0.032 0.000 0.269 10 T C 1.615 176.360 174.700 0.075 0.000 1.052 10 T CA 2.946 65.078 62.100 0.052 0.000 1.136 10 T CB -0.281 68.608 68.868 0.035 0.000 0.864 10 T HN -0.352 7.918 8.240 0.050 0.000 0.467 11 F N 2.562 122.467 119.950 -0.075 0.000 2.085 11 F HA -0.560 3.876 4.527 -0.152 0.000 0.299 11 F C 0.990 176.728 175.800 -0.105 0.000 1.096 11 F CA 4.138 62.071 58.000 -0.112 0.000 1.227 11 F CB 0.129 39.074 39.000 -0.090 0.000 0.983 11 F HN 0.560 8.975 8.300 0.228 0.021 0.482 12 K N -3.277 117.240 120.400 0.194 0.000 2.059 12 K HA -0.516 3.886 4.320 0.136 0.000 0.212 12 K C 2.368 178.950 176.600 -0.030 0.000 1.050 12 K CA 3.423 59.765 56.287 0.092 0.000 0.927 12 K CB -0.744 31.810 32.500 0.090 0.000 0.714 12 K HN -0.478 7.902 8.250 0.250 0.020 0.447 13 N N -1.324 117.353 118.700 -0.038 0.000 2.176 13 N HA -0.181 4.528 4.740 -0.051 0.000 0.187 13 N C 1.931 177.369 175.510 -0.120 0.000 1.043 13 N CA 3.075 56.088 53.050 -0.061 0.000 0.851 13 N CB 0.323 38.790 38.487 -0.033 0.000 1.018 13 N HN -0.389 7.878 8.380 -0.005 0.110 0.436 14 V N -1.631 118.203 119.914 -0.133 0.000 2.490 14 V HA -0.325 3.722 4.120 -0.122 0.000 0.250 14 V C 0.879 176.795 176.094 -0.296 0.000 1.061 14 V CA 3.521 65.723 62.300 -0.163 0.000 1.064 14 V CB 0.048 31.802 31.823 -0.115 0.000 0.670 14 V HN -0.000 8.134 8.190 -0.093 0.000 0.461 15 V N -2.519 117.085 119.914 -0.516 0.000 2.721 15 V HA -0.276 3.387 4.120 -0.761 0.000 0.236 15 V C 1.517 177.102 176.094 -0.849 0.000 1.116 15 V CA 2.595 64.334 62.300 -0.934 0.000 1.148 15 V CB 0.779 31.565 31.823 -1.728 0.000 0.886 15 V HN -0.161 7.607 8.190 -0.471 0.140 0.490 16 L N 0.995 121.807 121.223 -0.685 0.000 1.971 16 L HA -0.147 4.155 4.340 -0.273 -0.126 0.208 16 L C 2.603 179.382 176.870 -0.151 0.000 1.083 16 L CA 2.788 57.441 54.840 -0.311 0.000 0.753 16 L CB 0.387 42.384 42.059 -0.103 0.000 0.893 16 L HN 0.084 7.897 8.230 -0.694 0.000 0.436 17 E N -2.072 118.062 120.200 -0.110 0.000 2.705 17 E HA -0.144 4.187 4.350 -0.032 0.000 0.272 17 E C -1.152 175.405 176.600 -0.070 0.000 1.528 17 E CA -0.263 56.102 56.400 -0.058 0.000 1.750 17 E CB -1.594 28.086 29.700 -0.033 0.000 1.439 17 E HN -0.191 7.998 8.360 -0.113 0.103 0.449 18 S N -0.359 115.286 115.700 -0.091 0.000 2.585 18 S HA 0.164 4.589 4.470 -0.075 0.000 0.277 18 S C 0.866 175.445 174.600 -0.035 0.000 1.241 18 S CA -0.447 57.706 58.200 -0.078 0.000 1.041 18 S CB 2.056 65.187 63.200 -0.115 0.000 0.987 18 S HN -0.232 7.921 8.310 -0.102 0.095 0.512 19 S N 1.899 117.584 115.700 -0.025 0.000 2.315 19 S HA -0.076 4.390 4.470 -0.006 0.000 0.211 19 S C 0.315 174.915 174.600 -0.001 0.000 1.029 19 S CA 0.909 59.103 58.200 -0.009 0.000 0.956 19 S CB -0.201 62.993 63.200 -0.009 0.000 0.918 19 S HN 0.247 8.539 8.310 -0.030 0.000 0.470 20 V N -0.698 119.216 119.914 -0.001 0.000 3.003 20 V HA 0.209 4.339 4.120 0.015 0.000 0.305 20 V C -2.061 174.043 176.094 0.016 0.000 1.078 20 V CA -2.433 59.873 62.300 0.010 0.000 1.083 20 V CB -1.607 30.223 31.823 0.012 0.000 1.039 20 V HN -0.395 7.791 8.190 -0.007 0.000 0.481 21 P HA -0.045 4.511 4.420 0.062 -0.100 0.270 21 P C -1.030 176.299 177.300 0.048 0.000 1.221 21 P CA 0.664 63.794 63.100 0.050 0.000 0.788 21 P CB 0.557 32.289 31.700 0.053 0.000 0.904 22 V N -2.535 117.428 119.914 0.082 0.000 2.971 22 V HA 0.350 4.634 4.120 0.038 -0.141 0.309 22 V C -1.841 174.345 176.094 0.155 0.000 1.130 22 V CA -0.435 61.909 62.300 0.072 0.000 0.964 22 V CB 4.615 36.422 31.823 -0.026 0.000 1.029 22 V HN 0.830 8.994 8.190 0.126 0.101 0.427 23 L N 5.664 126.963 121.223 0.127 0.000 2.415 23 L HA 0.745 5.377 4.340 0.202 -0.171 0.268 23 L C -2.307 174.660 176.870 0.163 0.000 0.984 23 L CA -1.056 53.877 54.840 0.156 0.000 0.853 23 L CB 2.960 45.081 42.059 0.103 0.000 1.215 23 L HN 0.816 8.984 8.230 0.079 0.110 0.419 24 V N 8.014 128.083 119.914 0.259 0.000 2.370 24 V HA 0.263 4.651 4.120 0.157 -0.174 0.279 24 V C -1.799 174.502 176.094 0.344 0.000 1.029 24 V CA -0.711 61.747 62.300 0.263 0.000 0.870 24 V CB 1.398 33.419 31.823 0.329 0.000 0.984 24 V HN 1.113 9.520 8.190 0.362 0.000 0.451 25 D N 7.500 128.063 120.400 0.271 0.000 2.317 25 D HA 0.250 5.198 4.640 0.330 -0.110 0.234 25 D C -0.952 175.604 176.300 0.427 0.000 1.112 25 D CA -1.813 52.375 54.000 0.313 0.000 0.840 25 D CB 1.637 42.550 40.800 0.188 0.000 1.078 25 D HN 0.740 9.111 8.370 0.189 0.112 0.486 26 F N 7.028 127.072 119.950 0.156 0.000 2.466 26 F HA 0.149 4.915 4.527 0.144 -0.153 0.363 26 F C -0.624 175.236 175.800 0.101 0.000 1.109 26 F CA -0.144 57.928 58.000 0.120 0.000 1.161 26 F CB -0.335 38.701 39.000 0.060 0.000 1.117 26 F HN 0.646 9.241 8.300 0.678 0.112 0.539 27 W N 0.913 122.227 121.300 0.024 0.000 3.207 27 W HA 0.561 5.144 4.660 -0.129 0.000 0.326 27 W C -3.013 173.357 176.519 -0.250 0.000 1.190 27 W CA -3.083 54.195 57.345 -0.112 0.000 1.011 27 W CB 3.512 32.914 29.460 -0.097 0.000 1.511 27 W HN 0.772 9.014 8.180 0.103 0.000 0.606 28 A N -3.822 118.419 122.820 -0.964 0.000 2.594 28 A HA 0.339 3.430 4.320 -2.049 0.000 0.296 28 A C -1.828 175.219 177.584 -0.895 0.000 1.056 28 A CA -1.190 49.967 52.037 -1.467 0.000 0.693 28 A CB 1.160 19.192 19.000 -1.613 0.000 1.278 28 A HN 0.072 8.075 8.150 -0.245 0.000 0.408 29 P HA -0.218 4.369 4.420 0.279 0.000 0.215 29 P C 0.548 177.822 177.300 -0.043 0.000 1.157 29 P CA 2.412 65.488 63.100 -0.040 0.000 0.874 29 P CB 0.325 32.054 31.700 0.048 0.000 0.790 30 W N -6.100 115.201 121.300 0.002 0.000 2.465 30 W HA -0.068 4.610 4.660 0.030 0.000 0.268 30 W C -0.709 175.830 176.519 0.033 0.000 1.242 30 W CA -1.626 55.727 57.345 0.014 0.000 1.248 30 W CB -1.192 28.260 29.460 -0.013 0.000 1.118 30 W HN -0.457 7.521 8.180 -0.336 0.000 0.587 31 C N 4.835 123.894 119.300 -0.402 0.000 2.423 31 C HA 0.049 4.571 4.460 0.103 0.000 0.378 31 C C 1.294 176.282 174.990 -0.004 0.000 1.068 31 C CA -1.121 57.746 59.018 -0.252 0.000 1.371 31 C CB -2.666 24.695 27.740 -0.633 0.000 1.856 31 C HN -0.033 7.518 8.230 -0.813 0.191 0.523 32 G N 6.316 115.180 108.800 0.108 0.000 2.732 32 G HA2 -0.374 3.641 3.960 0.091 0.000 0.222 32 G HA3 -0.374 3.649 3.960 0.104 0.000 0.222 32 G C -1.372 173.569 174.900 0.069 0.000 1.203 32 G CA 3.427 48.583 45.100 0.094 0.000 0.780 32 G HN 0.578 8.940 8.290 0.190 0.042 0.621 33 P HA -0.082 4.368 4.420 0.050 0.000 0.215 33 P C 1.567 178.898 177.300 0.053 0.000 1.153 33 P CA 2.341 65.475 63.100 0.055 0.000 0.853 33 P CB -0.507 31.228 31.700 0.058 0.000 0.788 34 C N -1.653 117.680 119.300 0.055 0.000 2.413 34 C HA -0.302 4.210 4.460 0.087 0.000 0.276 34 C C 2.308 177.353 174.990 0.092 0.000 1.236 34 C CA 3.974 63.044 59.018 0.087 0.000 1.735 34 C CB -1.717 26.088 27.740 0.109 0.000 2.031 34 C HN -0.542 7.617 8.230 0.039 0.094 0.474 35 R N 1.532 122.088 120.500 0.093 0.000 2.080 35 R HA -0.349 4.049 4.340 0.097 0.000 0.236 35 R C 1.744 178.058 176.300 0.025 0.000 1.137 35 R CA 3.626 59.773 56.100 0.079 0.000 0.943 35 R CB 0.003 30.355 30.300 0.088 0.000 0.846 35 R HN 0.077 8.217 8.270 0.078 0.177 0.431 36 I N -5.835 114.753 120.570 0.030 0.000 2.493 36 I HA -0.175 3.999 4.170 0.007 0.000 0.254 36 I C 1.405 177.525 176.117 0.005 0.000 1.160 36 I CA 2.598 63.907 61.300 0.015 0.000 1.445 36 I CB 0.194 38.208 38.000 0.023 0.000 1.086 36 I HN -0.408 7.827 8.210 0.043 0.000 0.433 37 I N -0.029 120.548 120.570 0.012 0.000 2.353 37 I HA -0.512 3.662 4.170 0.006 0.000 0.248 37 I C 1.620 177.726 176.117 -0.018 0.000 1.119 37 I CA 2.732 64.037 61.300 0.007 0.000 1.417 37 I CB 0.121 38.137 38.000 0.026 0.000 1.078 37 I HN -0.170 8.056 8.210 0.026 0.000 0.421 38 A N 0.510 123.302 122.820 -0.047 0.000 1.915 38 A HA -0.274 3.968 4.320 -0.130 0.000 0.220 38 A C -1.097 176.421 177.584 -0.111 0.000 1.198 38 A CA 4.940 56.902 52.037 -0.126 0.000 0.647 38 A CB -3.070 15.789 19.000 -0.235 0.000 0.825 38 A HN 0.578 8.608 8.150 -0.025 0.105 0.456 39 P HA -0.186 4.185 4.420 -0.081 0.000 0.217 39 P C 1.324 178.599 177.300 -0.041 0.000 1.150 39 P CA 2.773 65.834 63.100 -0.065 0.000 0.832 39 P CB -0.569 31.103 31.700 -0.047 0.000 0.787 40 V N -1.396 118.503 119.914 -0.026 0.000 2.307 40 V HA -0.272 4.063 4.120 -0.003 -0.218 0.245 40 V C 2.365 178.459 176.094 -0.000 0.000 1.045 40 V CA 3.283 65.579 62.300 -0.007 0.000 1.024 40 V CB -0.850 30.974 31.823 0.002 0.000 0.651 40 V HN 0.070 8.111 8.190 -0.028 0.132 0.449 41 V N 1.041 120.948 119.914 -0.012 0.000 2.324 41 V HA -0.535 3.597 4.120 0.020 0.000 0.250 41 V C 2.481 178.569 176.094 -0.009 0.000 1.060 41 V CA 4.589 66.886 62.300 -0.005 0.000 1.042 41 V CB -1.292 30.517 31.823 -0.025 0.000 0.650 41 V HN 0.254 8.252 8.190 -0.024 0.177 0.450 42 D N -0.513 119.863 120.400 -0.039 0.000 2.097 42 D HA -0.246 4.370 4.640 -0.040 0.000 0.197 42 D C 2.176 178.465 176.300 -0.018 0.000 0.984 42 D CA 3.876 57.852 54.000 -0.041 0.000 0.826 42 D CB 0.225 40.984 40.800 -0.069 0.000 0.973 42 D HN -0.123 8.137 8.370 -0.059 0.075 0.460 43 E N 0.296 120.488 120.200 -0.013 0.000 2.077 43 E HA -0.293 4.046 4.350 -0.019 0.000 0.193 43 E C 2.484 179.094 176.600 0.017 0.000 0.989 43 E CA 2.920 59.315 56.400 -0.007 0.000 0.800 43 E CB -0.320 29.375 29.700 -0.009 0.000 0.746 43 E HN 0.051 8.290 8.360 -0.019 0.109 0.452 44 I N 1.224 121.827 120.570 0.055 0.000 2.208 44 I HA -0.431 4.047 4.170 0.182 -0.199 0.245 44 I C 2.085 178.295 176.117 0.156 0.000 1.097 44 I CA 3.633 65.019 61.300 0.143 0.000 1.363 44 I CB -0.310 37.771 38.000 0.136 0.000 1.051 44 I HN 0.469 8.595 8.210 0.039 0.108 0.413 45 A N 0.093 122.963 122.820 0.084 0.000 1.873 45 A HA -0.370 4.012 4.320 0.103 0.000 0.218 45 A C 1.996 179.597 177.584 0.029 0.000 1.193 45 A CA 3.185 55.261 52.037 0.065 0.000 0.629 45 A CB -0.831 18.183 19.000 0.023 0.000 0.826 45 A HN 0.184 8.293 8.150 0.053 0.073 0.447 46 G N -2.219 106.577 108.800 -0.006 0.000 2.476 46 G HA2 -0.442 3.496 3.960 -0.036 0.000 0.218 46 G HA3 -0.442 3.506 3.960 -0.043 -0.014 0.218 46 G C 1.649 176.494 174.900 -0.092 0.000 1.164 46 G CA 1.922 46.998 45.100 -0.040 0.000 0.768 46 G HN 0.180 8.401 8.290 -0.002 0.067 0.560 47 E N 2.355 122.472 120.200 -0.138 0.000 2.051 47 E HA -0.304 3.849 4.350 -0.329 0.000 0.192 47 E C 2.229 178.480 176.600 -0.582 0.000 0.991 47 E CA 2.676 58.846 56.400 -0.383 0.000 0.799 47 E CB 0.373 29.793 29.700 -0.466 0.000 0.748 47 E HN -0.013 8.233 8.360 -0.067 0.074 0.449 48 Y N -3.437 116.861 120.300 -0.003 0.000 2.681 48 Y HA 0.142 4.693 4.550 0.002 0.000 0.267 48 Y C -1.066 174.835 175.900 0.002 0.000 1.166 48 Y CA -1.261 56.840 58.100 0.002 0.000 1.209 48 Y CB -0.542 37.922 38.460 0.007 0.000 1.161 48 Y HN -0.099 8.192 8.280 0.019 0.000 0.534 49 K N -0.216 120.213 120.400 0.048 0.000 2.285 49 K HA -0.102 4.247 4.320 0.049 0.000 0.255 49 K C 0.799 177.419 176.600 0.034 0.000 1.000 49 K CA 1.203 57.510 56.287 0.034 0.000 0.887 49 K CB 0.158 32.657 32.500 -0.001 0.000 0.997 49 K HN -0.503 7.679 8.250 -0.009 0.063 0.510 50 D N -1.802 118.612 120.400 0.024 0.000 3.587 50 D HA -0.326 4.321 4.640 0.011 0.000 0.199 50 D C 0.286 176.604 176.300 0.030 0.000 1.393 50 D CA 3.144 57.155 54.000 0.019 0.000 2.278 50 D CB -1.439 39.368 40.800 0.012 0.000 1.271 50 D HN 0.524 8.904 8.370 0.018 0.000 0.427 51 K N -1.381 119.048 120.400 0.049 0.000 2.044 51 K HA -0.108 4.237 4.320 0.041 0.000 0.204 51 K C 0.421 177.057 176.600 0.060 0.000 1.045 51 K CA 1.057 57.378 56.287 0.056 0.000 0.951 51 K CB 1.185 33.730 32.500 0.076 0.000 0.738 51 K HN -0.057 8.128 8.250 0.058 0.099 0.443 52 L N -0.310 120.963 121.223 0.083 0.000 2.264 52 L HA 0.070 4.552 4.340 0.066 -0.102 0.287 52 L C -1.817 175.091 176.870 0.063 0.000 1.039 52 L CA -1.270 53.618 54.840 0.080 0.000 0.829 52 L CB 0.822 42.946 42.059 0.108 0.000 1.211 52 L HN -0.352 7.941 8.230 0.106 0.000 0.427 53 K N 7.618 128.041 120.400 0.039 0.000 2.167 53 K HA -0.001 4.328 4.320 0.015 0.000 0.275 53 K C -1.040 175.572 176.600 0.021 0.000 1.103 53 K CA -1.730 54.566 56.287 0.015 0.000 0.963 53 K CB -1.500 30.992 32.500 -0.015 0.000 1.243 53 K HN 0.855 8.994 8.250 0.036 0.133 0.407 54 C N 6.576 125.895 119.300 0.032 0.000 2.593 54 C HA 0.366 5.043 4.460 0.055 -0.185 0.409 54 C C -1.188 173.810 174.990 0.013 0.000 1.304 54 C CA -0.720 58.320 59.018 0.038 0.000 2.007 54 C CB 0.461 28.229 27.740 0.047 0.000 2.614 54 C HN 0.060 8.295 8.230 0.037 0.017 0.585 55 V N 4.515 124.442 119.914 0.022 0.000 3.188 55 V HA 0.579 4.949 4.120 -0.014 -0.259 0.305 55 V C -1.908 174.206 176.094 0.033 0.000 1.232 55 V CA -2.364 59.940 62.300 0.007 0.000 1.043 55 V CB 3.946 35.764 31.823 -0.009 0.000 1.068 55 V HN 1.072 9.201 8.190 0.050 0.090 0.439 56 K N 1.441 121.856 120.400 0.025 0.000 2.502 56 K HA 0.586 5.197 4.320 0.160 -0.195 0.254 56 K C -1.686 175.075 176.600 0.269 0.000 0.947 56 K CA -1.297 55.045 56.287 0.092 0.000 0.834 56 K CB 3.160 35.518 32.500 -0.238 0.000 1.112 56 K HN 0.428 8.572 8.250 -0.000 0.107 0.427 57 L N 6.492 127.861 121.223 0.243 0.000 2.260 57 L HA 0.278 4.873 4.340 0.053 -0.223 0.289 57 L C -1.841 175.010 176.870 -0.032 0.000 1.057 57 L CA -1.153 53.696 54.840 0.015 0.000 0.811 57 L CB 2.232 44.016 42.059 -0.459 0.000 1.184 57 L HN 0.880 9.142 8.230 0.244 0.115 0.429 58 N N 7.972 126.636 118.700 -0.060 0.000 2.406 58 N HA 0.019 4.123 4.740 -1.299 -0.143 0.265 58 N C 0.574 175.854 175.510 -0.384 0.000 1.203 58 N CA 0.256 53.000 53.050 -0.510 0.000 0.945 58 N CB 0.755 39.077 38.487 -0.276 0.000 1.165 58 N HN -0.060 8.364 8.380 0.073 0.000 0.485 59 T N 8.652 122.952 114.554 -0.424 0.000 2.821 59 T HA -0.276 4.004 4.350 -0.117 0.000 0.267 59 T C 0.521 175.169 174.700 -0.086 0.000 1.046 59 T CA 4.441 66.441 62.100 -0.166 0.000 1.139 59 T CB -0.091 68.743 68.868 -0.058 0.000 0.871 59 T HN 1.072 8.909 8.240 -0.672 0.000 0.454 60 D N -0.262 120.059 120.400 -0.131 0.000 2.144 60 D HA -0.204 4.511 4.640 0.126 0.000 0.199 60 D C 1.337 177.620 176.300 -0.027 0.000 0.984 60 D CA 2.596 56.603 54.000 0.010 0.000 0.834 60 D CB 0.414 41.230 40.800 0.026 0.000 0.955 60 D HN -0.692 7.579 8.370 -0.333 -0.101 0.465 61 E N -1.789 118.357 120.200 -0.089 0.000 2.230 61 E HA -0.079 4.249 4.350 -0.036 0.000 0.192 61 E C 0.226 176.789 176.600 -0.062 0.000 0.987 61 E CA 1.389 57.751 56.400 -0.063 0.000 0.841 61 E CB 0.828 30.487 29.700 -0.068 0.000 0.783 61 E HN -0.170 8.463 8.360 -0.167 -0.373 0.481 62 S N -1.482 114.166 115.700 -0.087 0.000 2.384 62 S HA 0.482 4.901 4.470 -0.086 0.000 0.227 62 S C -1.876 172.692 174.600 -0.054 0.000 1.257 62 S CA -2.291 55.850 58.200 -0.099 0.000 1.249 62 S CB -0.211 62.883 63.200 -0.175 0.000 1.018 62 S HN -0.384 7.741 8.310 -0.112 0.118 0.478 63 P HA -0.110 4.343 4.420 0.056 0.000 0.220 63 P C 0.943 178.253 177.300 0.017 0.000 1.148 63 P CA 2.174 65.288 63.100 0.023 0.000 0.803 63 P CB 0.362 32.075 31.700 0.021 0.000 0.782 64 N N -0.171 118.519 118.700 -0.017 0.000 1.997 64 N HA -0.346 4.383 4.740 -0.019 0.000 0.198 64 N C 2.217 177.714 175.510 -0.023 0.000 1.063 64 N CA 3.208 56.240 53.050 -0.030 0.000 0.860 64 N CB -0.995 37.458 38.487 -0.057 0.000 1.063 64 N HN 0.318 8.647 8.380 -0.030 0.033 0.424 65 V N 1.665 121.537 119.914 -0.069 0.000 2.252 65 V HA -0.423 3.811 4.120 -0.050 -0.144 0.249 65 V C 1.677 177.917 176.094 0.244 0.000 1.056 65 V CA 4.403 66.686 62.300 -0.030 0.000 1.022 65 V CB -0.195 31.417 31.823 -0.351 0.000 0.641 65 V HN -0.318 7.797 8.190 -0.124 0.000 0.445 66 A N -1.120 121.842 122.820 0.237 0.000 1.903 66 A HA -0.444 4.174 4.320 0.497 0.000 0.219 66 A C 2.028 179.730 177.584 0.195 0.000 1.191 66 A CA 3.250 55.472 52.037 0.309 0.000 0.638 66 A CB -0.839 18.297 19.000 0.225 0.000 0.823 66 A HN -0.187 8.029 8.150 0.109 0.000 0.451 67 S N -2.327 113.440 115.700 0.110 0.000 2.371 67 S HA -0.338 4.170 4.470 0.063 0.000 0.224 67 S C 1.904 176.525 174.600 0.035 0.000 1.029 67 S CA 3.749 61.986 58.200 0.060 0.000 0.978 67 S CB 0.047 63.264 63.200 0.029 0.000 0.833 67 S HN 0.077 8.254 8.310 0.088 0.186 0.466 68 E N 0.352 120.555 120.200 0.006 0.000 2.070 68 E HA -0.330 3.964 4.350 -0.094 0.000 0.197 68 E C 2.156 178.658 176.600 -0.163 0.000 1.004 68 E CA 2.705 59.043 56.400 -0.103 0.000 0.805 68 E CB 0.191 29.786 29.700 -0.175 0.000 0.744 68 E HN -0.300 8.075 8.360 0.026 0.000 0.451 69 Y N -3.457 116.882 120.300 0.066 0.000 2.286 69 Y HA -0.166 4.416 4.550 0.054 0.000 0.293 69 Y C 0.714 176.619 175.900 0.009 0.000 1.124 69 Y CA 1.225 59.356 58.100 0.052 0.000 1.178 69 Y CB 0.793 39.300 38.460 0.078 0.000 1.010 69 Y HN -0.221 8.183 8.280 0.207 0.000 0.536 70 G N 0.124 109.009 108.800 0.143 0.000 2.326 70 G HA2 -0.341 3.698 3.960 0.068 0.000 0.286 70 G HA3 -0.341 3.650 3.960 0.051 0.000 0.286 70 G C 0.205 175.134 174.900 0.049 0.000 1.096 70 G CA 0.090 45.234 45.100 0.074 0.000 1.003 70 G HN -0.231 7.995 8.290 0.177 0.170 0.503 71 I N -5.750 114.838 120.570 0.030 0.000 2.815 71 I HA -0.080 4.032 4.170 -0.098 0.000 0.291 71 I C 0.215 176.320 176.117 -0.020 0.000 1.209 71 I CA 0.158 61.420 61.300 -0.062 0.000 1.431 71 I CB 0.286 38.181 38.000 -0.176 0.000 1.351 71 I HN -0.807 7.449 8.210 0.076 0.000 0.585 72 R N 9.078 129.558 120.500 -0.034 0.000 3.688 72 R HA -0.125 4.220 4.340 0.008 0.000 0.194 72 R C -0.680 175.629 176.300 0.014 0.000 1.677 72 R CA -0.052 56.045 56.100 -0.005 0.000 1.351 72 R CB -2.291 28.003 30.300 -0.011 0.000 1.338 72 R HN 0.418 8.648 8.270 -0.066 0.000 0.731 73 S N -0.591 115.136 115.700 0.043 0.000 3.443 73 S HA -0.337 4.213 4.470 0.134 0.000 0.635 73 S C -2.405 172.245 174.600 0.083 0.000 2.555 73 S CA 1.302 59.559 58.200 0.096 0.000 2.778 73 S CB 0.307 63.570 63.200 0.105 0.000 0.331 73 S HN 0.129 8.397 8.310 0.041 0.067 1.765 74 I N -5.351 115.290 120.570 0.119 0.000 2.865 74 I HA 0.466 4.744 4.170 0.055 -0.075 0.302 74 I C -2.172 173.988 176.117 0.071 0.000 1.140 74 I CA -3.167 58.180 61.300 0.079 0.000 1.021 74 I CB 1.465 39.498 38.000 0.056 0.000 1.233 74 I HN -0.183 8.128 8.210 0.168 0.000 0.427 75 P HA 0.323 5.009 4.420 0.102 -0.205 0.271 75 P C -1.249 176.077 177.300 0.043 0.000 1.216 75 P CA -0.398 62.746 63.100 0.074 0.000 0.776 75 P CB 1.073 32.820 31.700 0.078 0.000 0.881 76 T N 4.942 119.520 114.554 0.040 0.000 3.050 76 T HA 0.547 5.042 4.350 -0.063 -0.182 0.310 76 T C -0.971 173.726 174.700 -0.005 0.000 0.978 76 T CA 0.168 62.221 62.100 -0.079 0.000 1.013 76 T CB 2.260 70.954 68.868 -0.289 0.000 1.000 76 T HN -0.172 8.145 8.240 0.128 0.000 0.447 77 I N 7.899 128.485 120.570 0.026 0.000 2.365 77 I HA 0.431 4.914 4.170 0.206 -0.190 0.291 77 I C -1.115 175.021 176.117 0.032 0.000 1.004 77 I CA -0.670 60.690 61.300 0.099 0.000 1.311 77 I CB 1.717 39.769 38.000 0.087 0.000 1.401 77 I HN 1.182 9.281 8.210 -0.005 0.109 0.491 78 M N 6.848 126.517 119.600 0.114 0.000 2.253 78 M HA 0.474 4.976 4.480 -0.169 -0.124 0.314 78 M C -1.533 174.780 176.300 0.021 0.000 1.019 78 M CA -0.768 54.515 55.300 -0.028 0.000 0.932 78 M CB 3.619 36.223 32.600 0.006 0.000 1.606 78 M HN 0.989 9.330 8.290 0.269 0.110 0.430 79 V N 3.480 123.299 119.914 -0.158 0.000 2.439 79 V HA 0.461 4.814 4.120 0.107 -0.169 0.282 79 V C -1.267 174.671 176.094 -0.260 0.000 1.039 79 V CA -0.809 61.449 62.300 -0.070 0.000 0.913 79 V CB 1.532 33.309 31.823 -0.078 0.000 0.983 79 V HN 0.942 8.862 8.190 -0.273 0.107 0.460 80 F N 6.705 126.626 119.950 -0.048 0.000 2.482 80 F HA 0.518 5.140 4.527 -0.049 -0.124 0.331 80 F C -0.575 175.198 175.800 -0.044 0.000 1.115 80 F CA -1.741 56.227 58.000 -0.054 0.000 0.955 80 F CB 3.270 42.222 39.000 -0.081 0.000 1.136 80 F HN 1.077 9.465 8.300 0.327 0.109 0.452 81 K N 2.239 122.703 120.400 0.106 0.000 2.570 81 K HA 0.237 4.590 4.320 0.056 0.000 0.210 81 K C -0.551 176.085 176.600 0.060 0.000 1.048 81 K CA -1.673 54.648 56.287 0.057 0.000 1.167 81 K CB -0.198 32.309 32.500 0.011 0.000 0.892 81 K HN -0.075 8.226 8.250 0.087 0.000 0.480 82 G N -1.995 106.858 108.800 0.087 0.000 3.355 82 G HA2 -0.182 3.918 3.960 0.032 0.000 0.686 82 G HA3 -0.182 3.801 3.960 0.038 0.000 0.686 82 G C 0.226 175.171 174.900 0.075 0.000 1.097 82 G CA -0.483 44.650 45.100 0.055 0.000 0.881 82 G HN -0.652 7.629 8.290 0.142 0.094 0.550 83 G N 4.876 113.713 108.800 0.061 0.000 4.148 83 G HA2 -0.585 3.502 3.960 0.046 0.000 0.221 83 G HA3 -0.585 3.417 3.960 0.070 0.000 0.221 83 G C -0.751 174.253 174.900 0.173 0.000 1.373 83 G CA 0.772 45.919 45.100 0.079 0.000 0.940 83 G HN 0.239 8.540 8.290 0.019 0.000 0.610 84 K N 1.369 121.893 120.400 0.206 0.000 2.378 84 K HA 0.469 5.024 4.320 0.390 0.000 0.244 84 K C -0.701 175.997 176.600 0.164 0.000 1.039 84 K CA -2.744 53.694 56.287 0.252 0.000 0.863 84 K CB 3.047 35.625 32.500 0.129 0.000 1.326 84 K HN 0.122 8.381 8.250 0.145 0.078 0.460 85 K N -0.628 119.711 120.400 -0.101 0.000 2.230 85 K HA -0.062 3.809 4.320 -0.987 -0.143 0.253 85 K C -0.001 176.441 176.600 -0.264 0.000 1.008 85 K CA 1.777 57.756 56.287 -0.513 0.000 0.910 85 K CB 0.592 32.769 32.500 -0.538 0.000 0.994 85 K HN 0.303 8.564 8.250 0.018 0.000 0.495 86 C N 0.737 119.846 119.300 -0.319 0.000 2.646 86 C HA 0.210 4.553 4.460 -0.194 0.000 0.428 86 C C -0.739 174.046 174.990 -0.342 0.000 1.492 86 C CA -0.869 57.993 59.018 -0.259 0.000 2.538 86 C CB 2.648 30.253 27.740 -0.223 0.000 2.609 86 C HN 0.873 8.837 8.230 -0.443 0.000 0.594 87 E N -1.571 118.380 120.200 -0.416 0.000 2.456 87 E HA 0.308 4.426 4.350 -0.386 0.000 0.276 87 E C -2.310 174.110 176.600 -0.300 0.000 0.981 87 E CA -1.357 54.768 56.400 -0.459 0.000 0.814 87 E CB 3.659 32.777 29.700 -0.971 0.000 1.382 87 E HN -0.452 7.676 8.360 -0.387 0.000 0.459 88 T N 0.149 114.590 114.554 -0.187 0.000 2.957 88 T HA 0.484 4.897 4.350 -0.104 -0.126 0.336 88 T C -2.068 172.610 174.700 -0.037 0.000 1.462 88 T CA -0.412 61.614 62.100 -0.124 0.000 1.073 88 T CB 1.538 70.293 68.868 -0.188 0.000 1.319 88 T HN 0.267 8.411 8.240 -0.161 0.000 0.485 89 I N 3.654 124.216 120.570 -0.012 0.000 2.828 89 I HA 0.413 4.591 4.170 0.013 0.000 0.302 89 I C -2.440 173.668 176.117 -0.015 0.000 1.101 89 I CA -2.442 58.865 61.300 0.012 0.000 1.031 89 I CB 4.246 42.274 38.000 0.047 0.000 1.231 89 I HN 0.793 8.877 8.210 -0.031 0.107 0.427 90 I N 2.494 123.058 120.570 -0.010 0.000 2.647 90 I HA 0.595 4.917 4.170 -0.017 -0.162 0.295 90 I C 0.152 176.274 176.117 0.008 0.000 1.078 90 I CA -1.717 59.576 61.300 -0.012 0.000 1.048 90 I CB 3.277 41.263 38.000 -0.024 0.000 1.239 90 I HN 0.115 8.325 8.210 0.000 0.000 0.421 91 G N 5.992 114.804 108.800 0.019 0.000 2.730 91 G HA2 -0.238 3.743 3.960 0.035 0.000 0.686 91 G HA3 -0.238 3.736 3.960 0.023 0.000 0.686 91 G C -2.112 172.805 174.900 0.029 0.000 1.343 91 G CA -0.319 44.797 45.100 0.027 0.000 0.826 91 G HN 0.387 8.587 8.290 0.020 0.102 0.582 92 A N -0.099 122.740 122.820 0.031 0.000 2.409 92 A HA 0.083 4.422 4.320 0.031 0.000 0.262 92 A C -0.321 177.275 177.584 0.020 0.000 1.113 92 A CA 0.245 52.300 52.037 0.029 0.000 0.790 92 A CB -0.322 18.697 19.000 0.032 0.000 1.046 92 A HN 0.037 8.208 8.150 0.034 0.000 0.496 93 V N -0.383 119.540 119.914 0.016 0.000 2.971 93 V HA 0.427 4.552 4.120 0.008 0.000 0.309 93 V C -2.640 173.458 176.094 0.006 0.000 1.130 93 V CA -3.482 58.823 62.300 0.008 0.000 0.964 93 V CB 1.906 33.730 31.823 0.001 0.000 1.029 93 V HN -0.314 7.887 8.190 0.018 0.000 0.427 94 P HA 0.046 4.470 4.420 0.007 0.000 0.269 94 P C 0.212 177.513 177.300 0.001 0.000 1.217 94 P CA -0.708 62.394 63.100 0.003 0.000 0.783 94 P CB 1.032 32.732 31.700 0.001 0.000 0.898 95 K N 3.372 123.776 120.400 0.006 0.000 2.034 95 K HA -0.503 3.825 4.320 0.013 0.000 0.214 95 K C 1.826 178.430 176.600 0.006 0.000 1.051 95 K CA 4.174 60.468 56.287 0.011 0.000 0.931 95 K CB -0.244 32.266 32.500 0.017 0.000 0.715 95 K HN 0.403 8.658 8.250 0.008 0.000 0.446 96 A N -3.718 119.104 122.820 0.003 0.000 1.903 96 A HA -0.247 4.077 4.320 0.006 0.000 0.219 96 A C 2.253 179.823 177.584 -0.022 0.000 1.191 96 A CA 3.261 55.297 52.037 -0.003 0.000 0.638 96 A CB -1.010 17.988 19.000 -0.004 0.000 0.823 96 A HN 0.429 8.582 8.150 0.005 0.000 0.451 97 T N 1.716 116.255 114.554 -0.026 0.000 2.737 97 T HA -0.363 3.955 4.350 -0.052 0.000 0.265 97 T C 2.092 176.754 174.700 -0.063 0.000 1.038 97 T CA 4.684 66.758 62.100 -0.043 0.000 1.144 97 T CB -0.100 68.751 68.868 -0.030 0.000 0.866 97 T HN -0.581 7.539 8.240 -0.016 0.111 0.434 98 I N 2.229 122.773 120.570 -0.043 0.000 2.091 98 I HA -0.631 3.506 4.170 -0.054 0.000 0.239 98 I C 1.645 177.706 176.117 -0.094 0.000 1.061 98 I CA 4.212 65.482 61.300 -0.050 0.000 1.317 98 I CB -0.499 37.492 38.000 -0.014 0.000 1.031 98 I HN 0.125 8.259 8.210 -0.024 0.061 0.401 99 V N -0.358 119.515 119.914 -0.070 0.000 2.231 99 V HA -0.622 3.392 4.120 -0.176 0.000 0.248 99 V C 1.954 177.950 176.094 -0.164 0.000 1.054 99 V CA 5.436 67.675 62.300 -0.102 0.000 1.015 99 V CB -0.551 31.286 31.823 0.023 0.000 0.638 99 V HN 0.468 8.535 8.190 -0.029 0.106 0.444 100 Q N -1.417 118.311 119.800 -0.121 0.000 2.061 100 Q HA -0.484 3.782 4.340 -0.124 0.000 0.204 100 Q C 2.714 178.565 176.000 -0.250 0.000 0.984 100 Q CA 3.832 59.548 55.803 -0.144 0.000 0.846 100 Q CB -0.263 28.414 28.738 -0.102 0.000 0.902 100 Q HN 0.076 8.298 8.270 -0.081 0.000 0.421 101 T N 2.318 116.699 114.554 -0.289 0.000 2.720 101 T HA -0.367 3.642 4.350 -0.568 0.000 0.268 101 T C 2.313 176.541 174.700 -0.787 0.000 1.037 101 T CA 4.789 66.583 62.100 -0.510 0.000 1.144 101 T CB -0.229 68.438 68.868 -0.335 0.000 0.864 101 T HN 0.120 8.237 8.240 -0.205 0.000 0.444 102 V N 1.640 121.302 119.914 -0.420 0.000 2.237 102 V HA -0.543 3.528 4.120 -0.082 0.000 0.245 102 V C 2.204 178.135 176.094 -0.271 0.000 1.046 102 V CA 4.315 66.453 62.300 -0.270 0.000 1.007 102 V CB -0.201 31.477 31.823 -0.241 0.000 0.638 102 V HN 0.311 8.321 8.190 -0.300 0.000 0.445 103 E N 0.378 120.394 120.200 -0.307 0.000 2.048 103 E HA -0.431 3.797 4.350 -0.204 0.000 0.202 103 E C 2.232 178.749 176.600 -0.138 0.000 1.021 103 E CA 3.575 59.848 56.400 -0.212 0.000 0.825 103 E CB -0.369 29.231 29.700 -0.167 0.000 0.756 103 E HN 0.306 8.463 8.360 -0.337 0.000 0.454 104 K N -1.534 118.748 120.400 -0.198 0.000 2.360 104 K HA -0.249 4.032 4.320 -0.066 0.000 0.201 104 K C 2.025 178.622 176.600 -0.006 0.000 1.046 104 K CA 2.206 58.416 56.287 -0.130 0.000 0.940 104 K CB -0.861 31.534 32.500 -0.175 0.000 0.748 104 K HN 0.094 8.186 8.250 -0.262 0.000 0.465 105 Y N -3.272 116.995 120.300 -0.055 0.000 2.475 105 Y HA -0.112 4.414 4.550 -0.040 0.000 0.289 105 Y C 0.908 176.783 175.900 -0.040 0.000 1.121 105 Y CA 1.387 59.458 58.100 -0.048 0.000 1.257 105 Y CB 0.369 38.795 38.460 -0.057 0.000 1.026 105 Y HN -0.282 7.763 8.280 -0.106 0.171 0.555 106 L N -2.642 118.648 121.223 0.111 0.000 2.286 106 L HA 0.001 4.375 4.340 0.058 0.000 0.203 106 L C 0.487 177.380 176.870 0.037 0.000 1.068 106 L CA 0.997 55.871 54.840 0.056 0.000 0.811 106 L CB 1.205 43.281 42.059 0.028 0.000 0.989 106 L HN 0.099 8.206 8.230 0.069 0.165 0.467 107 N N 0.000 118.714 118.700 0.023 0.000 1.763 107 N HA 0.000 4.753 4.740 0.021 0.000 0.220 107 N CA 0.000 53.060 53.050 0.017 0.000 0.885 107 N CB 0.000 38.500 38.487 0.022 0.000 1.341 107 N HN 0.000 8.276 8.380 0.010 0.109 0.667