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 1x47_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEFV INPNGKSEVC ILHEYMQRVL KVRPVYNFFE CENPSEPFGA DATA SEQUENCE SVTIDGVTYG SGTASSKKLA KNKAARATLE ILIPDFVKQT SESGPSSG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 0.054 115.768 115.700 0.024 0.000 2.582 2 S HA 0.373 4.856 4.470 0.022 0.000 0.296 2 S C -0.600 174.018 174.600 0.029 0.000 1.118 2 S CA -0.787 57.427 58.200 0.025 0.000 0.947 2 S CB 2.054 65.269 63.200 0.025 0.000 1.131 2 S HN -0.005 8.321 8.310 0.026 0.000 0.453 3 S N 4.603 120.320 115.700 0.028 0.000 2.655 3 S HA 0.104 4.597 4.470 0.039 0.000 0.231 3 S C 0.014 174.632 174.600 0.030 0.000 1.044 3 S CA 0.223 58.443 58.200 0.033 0.000 0.910 3 S CB 0.766 63.985 63.200 0.032 0.000 0.833 3 S HN 0.208 8.532 8.310 0.025 0.000 0.581 4 G N 2.821 111.636 108.800 0.025 0.000 2.357 4 G HA2 -0.226 3.745 3.960 0.019 0.000 0.282 4 G HA3 -0.226 3.746 3.960 0.019 0.000 0.282 4 G C -1.120 173.794 174.900 0.024 0.000 0.910 4 G CA 0.289 45.401 45.100 0.021 0.000 1.267 4 G HN -0.150 8.154 8.290 0.023 0.000 0.476 5 S N -1.313 114.403 115.700 0.027 0.000 3.432 5 S HA -0.134 4.355 4.470 0.032 0.000 0.521 5 S C -0.837 173.788 174.600 0.041 0.000 0.696 5 S CA 0.329 58.547 58.200 0.031 0.000 1.382 5 S CB 0.435 63.649 63.200 0.025 0.000 0.981 5 S HN -0.097 8.228 8.310 0.026 0.000 0.813 6 S N 2.455 118.186 115.700 0.053 0.000 2.603 6 S HA -0.020 4.492 4.470 0.070 0.000 0.268 6 S C -0.037 174.623 174.600 0.100 0.000 1.317 6 S CA 0.737 58.984 58.200 0.078 0.000 1.012 6 S CB 0.797 64.050 63.200 0.089 0.000 0.926 6 S HN -0.065 8.275 8.310 0.050 0.000 0.539 7 G N 3.305 112.199 108.800 0.157 0.000 2.721 7 G HA2 -0.143 4.005 3.960 0.313 0.000 0.462 7 G HA3 -0.143 3.903 3.960 0.144 0.000 0.462 7 G C -2.185 172.821 174.900 0.176 0.000 1.062 7 G CA 0.006 45.228 45.100 0.203 0.000 1.233 7 G HN 0.324 8.722 8.290 0.181 0.000 0.545 8 E N 1.461 121.807 120.200 0.242 0.000 2.651 8 E HA -0.036 4.401 4.350 0.145 0.000 0.360 8 E C -1.754 174.827 176.600 -0.032 0.000 0.932 8 E CA -0.078 56.385 56.400 0.104 0.000 0.761 8 E CB 1.351 31.051 29.700 0.000 0.000 1.462 8 E HN -0.147 8.470 8.360 0.428 0.000 0.392 9 F N 4.014 123.970 119.950 0.010 0.000 2.577 9 F HA 0.251 4.779 4.527 0.001 0.000 0.342 9 F C -0.891 174.884 175.800 -0.042 0.000 1.479 9 F CA -1.051 56.939 58.000 -0.017 0.000 1.110 9 F CB 0.923 39.906 39.000 -0.029 0.000 1.306 9 F HN -0.068 8.430 8.300 0.330 0.000 0.554 10 V N 0.571 120.520 119.914 0.058 0.000 5.791 10 V HA -0.354 3.768 4.120 0.003 0.000 0.241 10 V C -0.630 175.487 176.094 0.039 0.000 0.700 10 V CA 0.053 62.367 62.300 0.023 0.000 0.848 10 V CB -1.822 29.999 31.823 -0.004 0.000 0.947 10 V HN -0.162 8.035 8.190 0.012 0.000 0.423 11 I N -1.330 119.263 120.570 0.039 0.000 2.692 11 I HA -0.015 4.175 4.170 0.032 0.000 0.284 11 I C -0.179 175.945 176.117 0.011 0.000 1.159 11 I CA 0.675 61.992 61.300 0.028 0.000 1.423 11 I CB 0.394 38.411 38.000 0.028 0.000 1.380 11 I HN -0.291 7.941 8.210 0.036 0.000 0.580 12 N N 3.776 122.479 118.700 0.005 0.000 3.321 12 N HA 0.110 4.849 4.740 -0.001 0.000 0.217 12 N C -2.528 172.980 175.510 -0.003 0.000 1.405 12 N CA -0.470 52.579 53.050 -0.000 0.000 0.799 12 N CB 1.231 39.717 38.487 -0.001 0.000 1.619 12 N HN 0.051 8.433 8.380 0.004 0.000 0.648 13 P HA 0.323 4.738 4.420 -0.008 0.000 0.268 13 P C -1.471 175.827 177.300 -0.005 0.000 1.541 13 P CA 0.085 63.181 63.100 -0.006 0.000 1.093 13 P CB -0.323 31.373 31.700 -0.006 0.000 1.551 14 N N 1.699 120.397 118.700 -0.003 0.000 2.765 14 N HA 0.211 4.950 4.740 -0.003 0.000 0.256 14 N C -0.205 175.305 175.510 0.000 0.000 0.985 14 N CA 0.222 53.271 53.050 -0.002 0.000 0.980 14 N CB 2.231 40.717 38.487 -0.001 0.000 1.701 14 N HN 0.267 8.645 8.380 -0.003 0.000 0.683 15 G N -0.616 108.185 108.800 0.002 0.000 2.753 15 G HA2 0.243 4.206 3.960 0.004 0.000 0.303 15 G HA3 0.243 4.208 3.960 0.009 0.000 0.303 15 G C -2.739 172.167 174.900 0.009 0.000 1.242 15 G CA 0.368 45.472 45.100 0.006 0.000 0.810 15 G HN -0.060 8.232 8.290 0.002 0.000 0.515 16 K N -0.035 120.375 120.400 0.018 0.000 2.463 16 K HA 0.256 4.588 4.320 0.021 0.000 0.255 16 K C -1.354 175.272 176.600 0.044 0.000 0.942 16 K CA -0.599 55.705 56.287 0.028 0.000 0.814 16 K CB 1.228 33.745 32.500 0.029 0.000 1.122 16 K HN 0.012 8.275 8.250 0.020 0.000 0.425 17 S N 2.653 118.384 115.700 0.053 0.000 2.767 17 S HA 0.267 4.778 4.470 0.068 0.000 0.300 17 S C 0.249 174.909 174.600 0.100 0.000 1.123 17 S CA -1.306 56.936 58.200 0.070 0.000 0.992 17 S CB 2.666 65.903 63.200 0.061 0.000 1.138 17 S HN 0.044 8.382 8.310 0.047 0.000 0.550 18 E N 2.856 123.127 120.200 0.119 0.000 2.065 18 E HA -0.446 3.998 4.350 0.157 0.000 0.201 18 E C 1.412 178.094 176.600 0.137 0.000 1.016 18 E CA 4.300 60.783 56.400 0.137 0.000 0.818 18 E CB -0.324 29.463 29.700 0.145 0.000 0.749 18 E HN 0.891 9.318 8.360 0.111 0.000 0.453 19 V N -3.259 116.756 119.914 0.168 0.000 2.370 19 V HA -0.332 4.006 4.120 0.364 0.000 0.252 19 V C 1.869 178.107 176.094 0.239 0.000 1.068 19 V CA 2.989 65.445 62.300 0.260 0.000 1.061 19 V CB -1.449 30.490 31.823 0.194 0.000 0.656 19 V HN 0.075 8.355 8.190 0.150 0.000 0.455 20 C N -0.056 119.330 119.300 0.144 0.000 2.541 20 C HA -0.396 4.130 4.460 0.109 0.000 0.282 20 C C 2.233 177.303 174.990 0.132 0.000 1.263 20 C CA 4.703 63.786 59.018 0.109 0.000 1.709 20 C CB -0.457 27.311 27.740 0.046 0.000 2.097 20 C HN -0.457 7.724 8.230 0.114 0.117 0.480 21 I N 0.897 121.535 120.570 0.113 0.000 2.074 21 I HA -0.654 3.582 4.170 0.110 0.000 0.238 21 I C 1.816 177.995 176.117 0.102 0.000 1.037 21 I CA 4.491 65.857 61.300 0.110 0.000 1.301 21 I CB -0.271 37.807 38.000 0.130 0.000 1.016 21 I HN 0.519 8.684 8.210 0.108 0.109 0.400 22 L N -0.778 120.476 121.223 0.053 0.000 2.010 22 L HA -0.552 3.703 4.340 -0.141 0.000 0.219 22 L C 1.364 178.300 176.870 0.110 0.000 1.077 22 L CA 4.132 58.965 54.840 -0.011 0.000 0.773 22 L CB -1.274 40.759 42.059 -0.045 0.000 0.892 22 L HN 0.454 8.606 8.230 0.056 0.112 0.436 23 H N -0.090 119.024 119.070 0.073 0.000 2.290 23 H HA -0.489 4.103 4.556 0.060 0.000 0.298 23 H C 1.945 177.301 175.328 0.046 0.000 1.087 23 H CA 3.772 59.858 56.048 0.064 0.000 1.291 23 H CB 0.070 29.865 29.762 0.056 0.000 1.369 23 H HN 0.110 8.495 8.280 0.284 0.066 0.492 24 E N -0.267 120.072 120.200 0.232 0.000 2.019 24 E HA -0.504 3.905 4.350 0.098 0.000 0.208 24 E C 2.081 178.771 176.600 0.149 0.000 1.030 24 E CA 3.814 60.298 56.400 0.140 0.000 0.856 24 E CB -0.115 29.645 29.700 0.100 0.000 0.781 24 E HN 0.350 8.652 8.360 0.200 0.178 0.471 25 Y N -0.171 120.137 120.300 0.014 0.000 2.181 25 Y HA -0.422 4.124 4.550 -0.006 0.000 0.284 25 Y C 2.428 178.308 175.900 -0.034 0.000 1.179 25 Y CA 3.035 61.125 58.100 -0.016 0.000 1.179 25 Y CB -0.292 38.140 38.460 -0.046 0.000 0.973 25 Y HN -0.338 8.105 8.280 0.271 0.000 0.519 26 M N -0.890 118.880 119.600 0.283 0.000 2.059 26 M HA -0.546 4.023 4.480 0.148 0.000 0.259 26 M C 1.957 178.249 176.300 -0.013 0.000 1.072 26 M CA 4.278 59.642 55.300 0.108 0.000 1.117 26 M CB 0.072 32.671 32.600 -0.000 0.000 1.320 26 M HN 0.238 8.512 8.290 0.296 0.194 0.408 27 Q N -2.404 117.432 119.800 0.060 0.000 2.488 27 Q HA -0.232 4.218 4.340 0.013 -0.102 0.211 27 Q C 2.794 178.789 176.000 -0.008 0.000 0.967 27 Q CA 2.644 58.480 55.803 0.054 0.000 0.926 27 Q CB -0.140 28.704 28.738 0.177 0.000 0.992 27 Q HN 0.823 9.062 8.270 0.158 0.126 0.506 28 R N -0.669 119.802 120.500 -0.049 0.000 2.146 28 R HA -0.093 4.212 4.340 -0.059 0.000 0.206 28 R C 0.402 176.597 176.300 -0.174 0.000 1.049 28 R CA 2.448 58.492 56.100 -0.094 0.000 1.029 28 R CB 0.411 30.660 30.300 -0.084 0.000 0.949 28 R HN 0.091 8.216 8.270 -0.044 0.119 0.471 29 V N -1.800 117.932 119.914 -0.302 0.000 2.484 29 V HA -0.089 3.871 4.120 -0.266 0.000 0.236 29 V C 1.337 177.306 176.094 -0.208 0.000 1.062 29 V CA 1.420 63.508 62.300 -0.353 0.000 1.081 29 V CB 0.561 31.937 31.823 -0.745 0.000 0.751 29 V HN 0.084 7.940 8.190 -0.347 0.126 0.484 30 L N -1.204 119.909 121.223 -0.185 0.000 2.083 30 L HA -0.235 4.055 4.340 -0.084 0.000 0.209 30 L C 0.346 177.172 176.870 -0.073 0.000 1.083 30 L CA 1.320 56.100 54.840 -0.100 0.000 0.752 30 L CB 0.614 42.623 42.059 -0.083 0.000 0.899 30 L HN -0.331 7.763 8.230 -0.228 0.000 0.433 31 K N -4.421 115.937 120.400 -0.070 0.000 3.181 31 K HA -0.354 4.080 4.320 -0.031 -0.132 0.269 31 K C -1.699 174.885 176.600 -0.027 0.000 1.097 31 K CA 0.658 56.920 56.287 -0.041 0.000 0.783 31 K CB -1.545 30.930 32.500 -0.041 0.000 1.267 31 K HN 0.130 8.149 8.250 -0.083 0.181 0.484 32 V N -7.773 112.121 119.914 -0.032 0.000 3.048 32 V HA 0.164 4.277 4.120 -0.011 0.000 0.303 32 V C -2.059 173.998 176.094 -0.061 0.000 1.214 32 V CA -2.205 60.075 62.300 -0.033 0.000 0.984 32 V CB 3.664 35.462 31.823 -0.042 0.000 1.054 32 V HN -0.847 7.318 8.190 -0.042 0.000 0.430 33 R N 3.295 123.775 120.500 -0.032 0.000 2.242 33 R HA 0.250 4.486 4.340 -0.174 0.000 0.334 33 R C -1.488 174.747 176.300 -0.109 0.000 1.071 33 R CA -1.776 54.281 56.100 -0.072 0.000 0.922 33 R CB -0.297 30.038 30.300 0.059 0.000 1.023 33 R HN 0.170 8.441 8.270 0.001 0.000 0.458 34 P HA 0.105 4.444 4.420 -0.135 0.000 0.279 34 P C -1.348 176.000 177.300 0.080 0.000 1.239 34 P CA -1.009 61.990 63.100 -0.169 0.000 0.789 34 P CB 0.796 32.308 31.700 -0.314 0.000 0.933 35 V N 3.439 123.381 119.914 0.047 0.000 2.394 35 V HA 0.077 4.404 4.120 0.344 0.000 0.282 35 V C -1.316 174.782 176.094 0.006 0.000 1.031 35 V CA -0.555 61.829 62.300 0.141 0.000 0.881 35 V CB 2.249 34.118 31.823 0.077 0.000 0.982 35 V HN 0.679 8.847 8.190 -0.037 0.000 0.451 36 Y N 7.223 127.466 120.300 -0.095 0.000 2.477 36 Y HA 0.186 4.758 4.550 -0.231 -0.160 0.349 36 Y C -0.530 174.990 175.900 -0.633 0.000 0.977 36 Y CA -0.246 57.661 58.100 -0.322 0.000 1.214 36 Y CB -0.368 37.912 38.460 -0.300 0.000 1.124 36 Y HN 0.338 8.868 8.280 0.417 0.000 0.521 37 N N 3.749 122.222 118.700 -0.378 0.000 2.498 37 N HA 0.176 4.782 4.740 -0.224 0.000 0.287 37 N C -1.683 173.621 175.510 -0.345 0.000 1.097 37 N CA -0.164 52.724 53.050 -0.269 0.000 0.973 37 N CB 2.356 40.820 38.487 -0.037 0.000 1.153 37 N HN 0.102 8.230 8.380 -0.270 0.090 0.472 38 F N 0.207 120.282 119.950 0.209 0.000 2.532 38 F HA 0.397 5.066 4.527 0.054 -0.109 0.321 38 F C 0.045 175.980 175.800 0.225 0.000 1.089 38 F CA -1.367 56.713 58.000 0.133 0.000 0.926 38 F CB 2.525 41.551 39.000 0.044 0.000 1.168 38 F HN 0.151 8.564 8.300 0.187 0.000 0.459 39 F N -0.075 119.997 119.950 0.203 0.000 2.869 39 F HA 0.458 5.041 4.527 0.092 0.000 0.325 39 F C -2.210 173.630 175.800 0.067 0.000 1.184 39 F CA -1.968 56.093 58.000 0.102 0.000 0.951 39 F CB 1.518 40.554 39.000 0.060 0.000 1.421 39 F HN 0.485 8.509 8.300 -0.459 0.000 0.501 40 E N -0.619 119.710 120.200 0.214 0.000 2.232 40 E HA 0.365 4.827 4.350 -0.082 -0.160 0.265 40 E C -1.000 175.700 176.600 0.166 0.000 1.001 40 E CA -1.680 54.755 56.400 0.059 0.000 0.870 40 E CB 2.622 32.333 29.700 0.019 0.000 1.175 40 E HN 0.182 8.732 8.360 0.316 0.000 0.407 41 C N 0.864 120.197 119.300 0.055 0.000 2.397 41 C HA 0.201 4.775 4.460 0.189 0.000 0.343 41 C C 1.218 176.242 174.990 0.055 0.000 1.188 41 C CA -1.468 57.608 59.018 0.096 0.000 1.992 41 C CB 2.002 29.781 27.740 0.065 0.000 2.358 41 C HN 0.517 8.727 8.230 -0.033 0.000 0.518 42 E N 4.917 125.155 120.200 0.063 0.000 2.076 42 E HA -0.108 4.260 4.350 0.030 0.000 0.190 42 E C 0.049 176.664 176.600 0.026 0.000 0.979 42 E CA 1.055 57.477 56.400 0.038 0.000 0.807 42 E CB -0.080 29.642 29.700 0.037 0.000 0.761 42 E HN 0.277 8.687 8.360 0.082 0.000 0.454 43 N N 0.880 119.600 118.700 0.033 0.000 2.530 43 N HA 0.120 4.873 4.740 0.022 0.000 0.273 43 N C -1.569 173.953 175.510 0.021 0.000 1.173 43 N CA -1.952 51.114 53.050 0.027 0.000 0.967 43 N CB 0.963 39.471 38.487 0.035 0.000 1.109 43 N HN -0.458 7.949 8.380 0.045 0.000 0.453 44 P HA 0.003 4.424 4.420 0.002 0.000 0.237 44 P C -0.068 177.251 177.300 0.032 0.000 1.178 44 P CA 0.454 63.563 63.100 0.014 0.000 0.766 44 P CB 0.543 32.250 31.700 0.012 0.000 0.876 45 S N 0.761 116.484 115.700 0.038 0.000 2.354 45 S HA -0.258 4.240 4.470 0.047 0.000 0.219 45 S C -0.395 174.251 174.600 0.076 0.000 1.035 45 S CA 2.651 60.881 58.200 0.051 0.000 1.037 45 S CB 0.088 63.315 63.200 0.045 0.000 0.956 45 S HN 0.085 8.359 8.310 0.034 0.056 0.428 46 E N -2.945 117.303 120.200 0.079 0.000 2.437 46 E HA 0.337 4.797 4.350 0.182 0.000 0.238 46 E C -2.523 174.125 176.600 0.081 0.000 0.969 46 E CA -2.538 53.936 56.400 0.122 0.000 0.759 46 E CB 0.761 30.526 29.700 0.109 0.000 1.283 46 E HN -0.355 8.042 8.360 0.063 0.000 0.416 47 P HA -0.025 4.330 4.420 -0.110 0.000 0.229 47 P C -1.105 176.017 177.300 -0.295 0.000 1.160 47 P CA 0.455 63.448 63.100 -0.179 0.000 0.777 47 P CB 0.891 32.395 31.700 -0.326 0.000 0.814 48 F N 0.540 120.451 119.950 -0.064 0.000 2.404 48 F HA 0.064 4.523 4.527 -0.114 0.000 0.359 48 F C -0.875 174.826 175.800 -0.166 0.000 1.134 48 F CA 0.345 58.284 58.000 -0.101 0.000 1.160 48 F CB -0.580 38.380 39.000 -0.067 0.000 1.186 48 F HN -0.944 7.542 8.300 0.366 0.034 0.526 49 G N 1.867 110.522 108.800 -0.242 0.000 2.482 49 G HA2 0.821 4.715 3.960 -0.308 0.000 0.317 49 G HA3 0.821 4.115 3.960 -1.110 0.000 0.317 49 G C -2.835 171.576 174.900 -0.816 0.000 1.241 49 G CA -1.561 43.146 45.100 -0.655 0.000 0.967 49 G HN -0.059 8.054 8.290 -0.295 0.000 0.482 50 A N 2.007 124.538 122.820 -0.483 0.000 2.549 50 A HA 0.999 5.392 4.320 -0.090 -0.127 0.297 50 A C -2.425 175.291 177.584 0.220 0.000 1.061 50 A CA -1.017 50.986 52.037 -0.056 0.000 0.690 50 A CB 3.625 22.758 19.000 0.221 0.000 1.287 50 A HN 1.102 9.095 8.150 -0.262 0.000 0.402 51 S N -0.889 114.950 115.700 0.232 0.000 2.599 51 S HA 0.660 5.325 4.470 0.165 -0.095 0.294 51 S C -1.269 173.257 174.600 -0.124 0.000 1.094 51 S CA -1.947 56.343 58.200 0.151 0.000 0.931 51 S CB 3.222 66.533 63.200 0.185 0.000 1.093 51 S HN 1.044 9.264 8.310 0.061 0.126 0.488 52 V N 2.597 122.412 119.914 -0.164 0.000 2.284 52 V HA 0.236 4.019 4.120 -0.561 0.000 0.274 52 V C -0.853 175.140 176.094 -0.169 0.000 1.023 52 V CA -0.571 61.519 62.300 -0.350 0.000 0.808 52 V CB 0.849 32.416 31.823 -0.426 0.000 1.035 52 V HN 0.496 8.643 8.190 -0.071 0.000 0.445 53 T N 5.307 119.769 114.554 -0.154 0.000 2.743 53 T HA 0.489 5.035 4.350 0.045 -0.169 0.293 53 T C -0.713 173.956 174.700 -0.052 0.000 0.945 53 T CA -1.385 60.691 62.100 -0.040 0.000 1.030 53 T CB 0.886 69.733 68.868 -0.035 0.000 0.912 53 T HN 0.920 9.038 8.240 -0.203 0.000 0.483 54 I N 7.086 127.671 120.570 0.024 0.000 2.287 54 I HA -0.006 4.090 4.170 -0.124 0.000 0.290 54 I C -0.337 175.796 176.117 0.027 0.000 1.069 54 I CA 0.249 61.516 61.300 -0.056 0.000 1.237 54 I CB -0.130 37.713 38.000 -0.262 0.000 1.418 54 I HN 1.104 9.331 8.210 0.204 0.105 0.481 55 D N 5.886 126.285 120.400 -0.001 0.000 3.079 55 D HA -0.379 4.269 4.640 0.014 0.000 0.214 55 D C -0.486 175.829 176.300 0.026 0.000 1.145 55 D CA 1.490 55.500 54.000 0.017 0.000 0.958 55 D CB -0.319 40.495 40.800 0.022 0.000 1.117 55 D HN 0.611 8.968 8.370 -0.021 0.000 0.416 56 G N -4.835 103.980 108.800 0.026 0.000 2.391 56 G HA2 -0.366 3.600 3.960 0.009 0.000 0.204 56 G HA3 -0.366 3.603 3.960 0.015 0.000 0.204 56 G C -0.629 174.284 174.900 0.023 0.000 1.012 56 G CA -0.274 44.837 45.100 0.018 0.000 0.651 56 G HN -0.010 8.238 8.290 0.022 0.055 0.494 57 V N 5.371 125.320 119.914 0.059 0.000 2.479 57 V HA -0.087 4.029 4.120 -0.007 0.000 0.281 57 V C -0.438 175.723 176.094 0.111 0.000 1.031 57 V CA 0.959 63.292 62.300 0.055 0.000 1.038 57 V CB -0.131 31.739 31.823 0.079 0.000 0.981 57 V HN -0.292 7.815 8.190 0.080 0.131 0.478 58 T N 9.287 123.840 114.554 -0.002 0.000 2.851 58 T HA -0.040 4.478 4.350 0.067 -0.128 0.298 58 T C -0.626 174.051 174.700 -0.038 0.000 0.977 58 T CA 1.226 63.331 62.100 0.008 0.000 1.126 58 T CB 0.616 69.446 68.868 -0.063 0.000 0.916 58 T HN 0.336 8.544 8.240 -0.054 0.000 0.529 59 Y N 6.647 126.893 120.300 -0.090 0.000 3.052 59 Y HA 0.207 4.717 4.550 -0.067 0.000 0.176 59 Y C 0.429 176.285 175.900 -0.073 0.000 0.916 59 Y CA 0.581 58.632 58.100 -0.081 0.000 1.720 59 Y CB 1.695 40.097 38.460 -0.096 0.000 1.299 59 Y HN 0.087 8.491 8.280 0.208 0.000 0.428 60 G N -1.059 107.816 108.800 0.124 0.000 2.335 60 G HA2 0.182 4.167 3.960 0.042 0.000 0.316 60 G HA3 0.182 4.261 3.960 0.024 -0.105 0.316 60 G C -2.392 172.529 174.900 0.036 0.000 1.129 60 G CA -0.659 44.468 45.100 0.046 0.000 0.899 60 G HN 0.055 8.428 8.290 0.138 0.000 0.448 61 S N 2.552 118.290 115.700 0.063 0.000 2.546 61 S HA 0.580 5.235 4.470 0.139 -0.101 0.274 61 S C -1.206 173.494 174.600 0.166 0.000 1.121 61 S CA -1.901 56.380 58.200 0.136 0.000 0.887 61 S CB 2.653 65.933 63.200 0.135 0.000 1.094 61 S HN -0.106 8.237 8.310 0.054 0.000 0.474 62 G N 0.932 109.865 108.800 0.221 0.000 2.548 62 G HA2 0.231 4.304 3.960 0.188 0.000 0.301 62 G HA3 0.231 4.265 3.960 0.123 0.000 0.301 62 G C -2.633 172.346 174.900 0.131 0.000 1.349 62 G CA 0.053 45.258 45.100 0.174 0.000 0.792 62 G HN 0.692 9.133 8.290 0.252 0.000 0.481 63 T N -4.073 110.539 114.554 0.097 0.000 2.804 63 T HA 0.825 5.255 4.350 0.018 -0.069 0.290 63 T C -2.193 172.551 174.700 0.074 0.000 1.099 63 T CA -2.225 59.909 62.100 0.057 0.000 1.011 63 T CB 3.303 72.203 68.868 0.054 0.000 1.291 63 T HN 0.061 8.361 8.240 0.101 0.000 0.523 64 A N -2.685 120.190 122.820 0.091 0.000 2.467 64 A HA 0.319 4.678 4.320 0.065 0.000 0.301 64 A C -1.345 176.297 177.584 0.097 0.000 1.126 64 A CA -0.188 51.891 52.037 0.070 0.000 0.632 64 A CB 2.107 21.127 19.000 0.033 0.000 1.331 64 A HN 0.490 8.716 8.150 0.127 0.000 0.482 65 S N -0.831 114.879 115.700 0.017 0.000 2.383 65 S HA -0.119 4.425 4.470 0.124 0.000 0.227 65 S C 0.487 174.858 174.600 -0.382 0.000 1.026 65 S CA 2.567 60.753 58.200 -0.023 0.000 0.981 65 S CB 0.142 63.315 63.200 -0.045 0.000 0.818 65 S HN 0.148 8.456 8.310 -0.003 0.000 0.472 66 S N -0.928 114.528 115.700 -0.407 0.000 2.739 66 S HA 0.214 3.889 4.470 -1.326 0.000 0.306 66 S C 0.089 174.434 174.600 -0.425 0.000 1.115 66 S CA -1.250 56.543 58.200 -0.677 0.000 0.985 66 S CB 1.694 64.672 63.200 -0.369 0.000 1.133 66 S HN -0.705 7.481 8.310 -0.207 0.000 0.541 67 K N 2.046 122.233 120.400 -0.355 0.000 2.031 67 K HA -0.269 4.090 4.320 0.065 0.000 0.205 67 K C 1.809 178.407 176.600 -0.003 0.000 1.049 67 K CA 4.148 60.395 56.287 -0.067 0.000 0.939 67 K CB -0.006 32.454 32.500 -0.066 0.000 0.717 67 K HN 0.604 8.590 8.250 -0.441 0.000 0.438 68 K N -0.088 120.286 120.400 -0.044 0.000 1.988 68 K HA -0.345 4.001 4.320 0.042 0.000 0.221 68 K C 1.993 178.615 176.600 0.036 0.000 1.053 68 K CA 3.810 60.101 56.287 0.006 0.000 0.959 68 K CB -1.001 31.486 32.500 -0.022 0.000 0.728 68 K HN 0.080 8.269 8.250 -0.101 0.000 0.447 69 L N -2.515 118.707 121.223 -0.002 0.000 2.010 69 L HA -0.414 3.944 4.340 0.031 0.000 0.219 69 L C 2.022 178.927 176.870 0.058 0.000 1.077 69 L CA 3.107 57.958 54.840 0.019 0.000 0.773 69 L CB -1.207 40.846 42.059 -0.011 0.000 0.892 69 L HN -0.047 8.155 8.230 -0.046 0.000 0.436 70 A N -1.236 121.622 122.820 0.063 0.000 1.859 70 A HA -0.491 3.877 4.320 0.081 0.000 0.217 70 A C 1.940 179.609 177.584 0.142 0.000 1.198 70 A CA 3.319 55.412 52.037 0.095 0.000 0.629 70 A CB -0.857 18.203 19.000 0.100 0.000 0.830 70 A HN -0.408 7.774 8.150 0.034 -0.012 0.446 71 K N -1.947 118.571 120.400 0.198 0.000 2.063 71 K HA -0.462 4.060 4.320 0.336 0.000 0.208 71 K C 2.172 178.914 176.600 0.237 0.000 1.048 71 K CA 4.031 60.491 56.287 0.288 0.000 0.928 71 K CB -0.063 32.631 32.500 0.323 0.000 0.713 71 K HN 0.283 8.473 8.250 0.181 0.168 0.442 72 N N -1.009 117.788 118.700 0.162 0.000 2.069 72 N HA -0.383 4.450 4.740 0.155 0.000 0.191 72 N C 1.873 177.454 175.510 0.118 0.000 1.031 72 N CA 3.775 56.906 53.050 0.134 0.000 0.852 72 N CB 0.029 38.573 38.487 0.095 0.000 1.018 72 N HN 0.574 8.833 8.380 0.132 0.200 0.423 73 K N 0.266 120.729 120.400 0.104 0.000 2.025 73 K HA -0.378 3.990 4.320 0.081 0.000 0.207 73 K C 2.033 178.680 176.600 0.080 0.000 1.049 73 K CA 3.282 59.621 56.287 0.087 0.000 0.933 73 K CB -0.080 32.470 32.500 0.082 0.000 0.714 73 K HN 0.313 8.433 8.250 0.103 0.192 0.438 74 A N -0.634 122.243 122.820 0.096 0.000 1.903 74 A HA -0.330 4.103 4.320 0.064 -0.075 0.219 74 A C 1.967 179.549 177.584 -0.004 0.000 1.191 74 A CA 3.276 55.349 52.037 0.058 0.000 0.638 74 A CB -0.758 18.283 19.000 0.068 0.000 0.823 74 A HN 0.545 8.591 8.150 0.121 0.177 0.451 75 A N -1.280 121.564 122.820 0.040 0.000 1.854 75 A HA -0.375 3.883 4.320 -0.104 0.000 0.214 75 A C 1.500 179.059 177.584 -0.041 0.000 1.192 75 A CA 2.845 54.880 52.037 -0.003 0.000 0.611 75 A CB -0.669 18.415 19.000 0.140 0.000 0.832 75 A HN 0.258 8.485 8.150 0.128 0.000 0.442 76 R N -0.426 120.084 120.500 0.016 0.000 2.133 76 R HA -0.388 3.938 4.340 -0.023 0.000 0.247 76 R C 1.910 178.196 176.300 -0.023 0.000 1.151 76 R CA 3.264 59.372 56.100 0.014 0.000 0.971 76 R CB -0.107 30.246 30.300 0.088 0.000 0.866 76 R HN 0.698 8.879 8.270 0.065 0.128 0.447 77 A N -2.117 120.700 122.820 -0.005 0.000 1.855 77 A HA -0.185 4.142 4.320 0.011 0.000 0.215 77 A C 1.836 179.400 177.584 -0.033 0.000 1.191 77 A CA 3.168 55.205 52.037 -0.001 0.000 0.613 77 A CB -0.849 18.166 19.000 0.026 0.000 0.829 77 A HN 0.656 8.604 8.150 0.013 0.211 0.442 78 T N 2.300 116.820 114.554 -0.057 0.000 2.737 78 T HA -0.456 3.916 4.350 0.036 0.000 0.269 78 T C 1.969 176.564 174.700 -0.175 0.000 1.040 78 T CA 5.235 67.287 62.100 -0.082 0.000 1.142 78 T CB -0.156 68.612 68.868 -0.166 0.000 0.861 78 T HN -0.535 7.614 8.240 -0.059 0.055 0.456 79 L N 0.448 121.509 121.223 -0.270 0.000 1.961 79 L HA -0.549 3.449 4.340 -0.569 0.000 0.210 79 L C 1.659 178.336 176.870 -0.320 0.000 1.072 79 L CA 3.564 58.124 54.840 -0.466 0.000 0.749 79 L CB -0.359 41.253 42.059 -0.746 0.000 0.889 79 L HN 0.263 8.265 8.230 -0.232 0.089 0.432 80 E N -1.098 118.993 120.200 -0.180 0.000 2.108 80 E HA -0.457 4.045 4.350 -0.030 -0.170 0.203 80 E C 2.930 179.503 176.600 -0.044 0.000 1.022 80 E CA 3.089 59.454 56.400 -0.057 0.000 0.823 80 E CB -0.266 29.438 29.700 0.006 0.000 0.744 80 E HN -0.659 7.608 8.360 -0.155 0.000 0.456 81 I N -2.118 118.435 120.570 -0.029 0.000 2.118 81 I HA -0.435 3.749 4.170 0.024 0.000 0.241 81 I C 1.984 178.109 176.117 0.014 0.000 1.070 81 I CA 3.288 64.604 61.300 0.025 0.000 1.327 81 I CB -0.102 37.970 38.000 0.120 0.000 1.034 81 I HN -0.341 7.853 8.210 -0.034 -0.005 0.405 82 L N -2.163 119.028 121.223 -0.054 0.000 1.982 82 L HA -0.200 4.162 4.340 0.037 0.000 0.206 82 L C 1.015 177.842 176.870 -0.073 0.000 1.078 82 L CA 2.134 56.937 54.840 -0.062 0.000 0.749 82 L CB 0.302 42.250 42.059 -0.185 0.000 0.894 82 L HN -0.623 7.460 8.230 -0.120 0.074 0.436 83 I N -3.132 117.324 120.570 -0.191 0.000 2.421 83 I HA 0.095 4.254 4.170 -0.018 0.000 0.291 83 I C -1.594 174.520 176.117 -0.005 0.000 1.089 83 I CA -1.878 59.369 61.300 -0.090 0.000 1.354 83 I CB -0.681 37.227 38.000 -0.152 0.000 1.413 83 I HN -0.053 7.860 8.210 -0.349 0.087 0.513 84 P HA 0.107 4.547 4.420 0.035 0.000 0.221 84 P C -0.201 177.138 177.300 0.065 0.000 1.155 84 P CA 1.248 64.374 63.100 0.043 0.000 0.812 84 P CB 0.358 32.081 31.700 0.038 0.000 0.801 85 D N -2.106 118.344 120.400 0.084 0.000 2.441 85 D HA 0.104 4.791 4.640 0.078 0.000 0.287 85 D C -1.226 175.161 176.300 0.145 0.000 1.198 85 D CA -1.392 52.661 54.000 0.089 0.000 0.894 85 D CB -1.320 39.515 40.800 0.059 0.000 1.070 85 D HN -0.167 8.253 8.370 0.084 0.000 0.499 86 F N 2.237 122.177 119.950 -0.016 0.000 2.243 86 F HA 0.070 4.585 4.527 -0.019 0.000 0.287 86 F C -0.908 174.886 175.800 -0.010 0.000 1.067 86 F CA 0.844 58.832 58.000 -0.021 0.000 1.304 86 F CB 1.013 39.989 39.000 -0.041 0.000 1.087 86 F HN 0.056 8.508 8.300 0.254 0.000 0.513 87 V N -1.075 118.777 119.914 -0.103 0.000 2.715 87 V HA 0.193 4.115 4.120 -0.329 0.000 0.310 87 V C -1.031 175.019 176.094 -0.073 0.000 1.054 87 V CA -0.828 61.349 62.300 -0.205 0.000 0.928 87 V CB 2.339 34.054 31.823 -0.180 0.000 1.007 87 V HN -0.353 7.896 8.190 0.098 0.000 0.437 88 K N 4.872 125.224 120.400 -0.081 0.000 2.231 88 K HA 0.184 4.490 4.320 -0.024 0.000 0.255 88 K C -0.797 175.785 176.600 -0.030 0.000 1.108 88 K CA -0.275 55.988 56.287 -0.041 0.000 0.997 88 K CB -0.614 31.861 32.500 -0.041 0.000 1.549 88 K HN 0.401 8.583 8.250 -0.113 0.000 0.419 89 Q N 1.507 121.299 119.800 -0.014 0.000 2.795 89 Q HA 0.100 4.436 4.340 -0.008 0.000 0.220 89 Q C -1.490 174.513 176.000 0.005 0.000 0.795 89 Q CA 0.117 55.917 55.803 -0.006 0.000 0.875 89 Q CB 1.458 30.191 28.738 -0.008 0.000 1.467 89 Q HN 0.114 8.380 8.270 -0.006 0.000 0.449 90 T N 0.241 114.798 114.554 0.005 0.000 2.928 90 T HA 0.391 4.749 4.350 0.013 0.000 0.284 90 T C -0.371 174.334 174.700 0.009 0.000 1.008 90 T CA -0.600 61.506 62.100 0.009 0.000 1.057 90 T CB 1.114 69.987 68.868 0.008 0.000 1.018 90 T HN -0.113 8.128 8.240 0.002 0.000 0.493 91 S N 1.190 116.896 115.700 0.011 0.000 5.323 91 S HA 0.015 4.490 4.470 0.008 0.000 0.152 91 S C -1.357 173.249 174.600 0.011 0.000 1.116 91 S CA 0.385 58.591 58.200 0.010 0.000 1.363 91 S CB 0.186 63.393 63.200 0.011 0.000 1.891 91 S HN 0.359 8.677 8.310 0.013 0.000 0.543 92 E N 1.635 121.843 120.200 0.013 0.000 2.304 92 E HA 0.060 4.417 4.350 0.011 0.000 0.277 92 E C -1.772 174.837 176.600 0.014 0.000 0.898 92 E CA 0.260 56.668 56.400 0.013 0.000 0.764 92 E CB 1.157 30.865 29.700 0.013 0.000 1.216 92 E HN -0.173 8.196 8.360 0.015 0.000 0.419 93 S N 1.501 117.209 115.700 0.013 0.000 3.471 93 S HA -0.147 4.330 4.470 0.011 0.000 0.577 93 S C -0.996 173.614 174.600 0.016 0.000 0.626 93 S CA 0.457 58.665 58.200 0.013 0.000 1.399 93 S CB 0.260 63.468 63.200 0.013 0.000 0.984 93 S HN 0.417 8.734 8.310 0.011 0.000 0.905 94 G N 2.378 111.186 108.800 0.014 0.000 2.947 94 G HA2 0.308 4.280 3.960 0.021 0.000 0.293 94 G HA3 0.308 4.278 3.960 0.017 0.000 0.293 94 G C -2.607 172.302 174.900 0.016 0.000 1.243 94 G CA 0.011 45.121 45.100 0.017 0.000 0.802 94 G HN -0.437 7.860 8.290 0.012 0.000 0.560 95 P HA 0.029 4.458 4.420 0.015 0.000 0.235 95 P C -1.268 176.040 177.300 0.012 0.000 1.765 95 P CA -0.670 62.439 63.100 0.016 0.000 1.034 95 P CB -1.662 30.049 31.700 0.019 0.000 1.984 96 S N 1.577 117.283 115.700 0.010 0.000 3.454 96 S HA -0.353 4.121 4.470 0.007 0.000 0.508 96 S C 0.373 174.978 174.600 0.008 0.000 0.738 96 S CA -0.164 58.041 58.200 0.008 0.000 1.383 96 S CB 0.090 63.295 63.200 0.008 0.000 0.945 96 S HN 0.105 8.372 8.310 0.010 0.049 0.768 97 S N 3.355 119.059 115.700 0.008 0.000 2.351 97 S HA -0.133 4.342 4.470 0.008 0.000 0.220 97 S C 0.716 175.319 174.600 0.006 0.000 1.035 97 S CA 1.975 60.179 58.200 0.007 0.000 1.031 97 S CB 0.386 63.590 63.200 0.007 0.000 0.928 97 S HN 0.248 8.563 8.310 0.008 0.000 0.433 98 G N 0.000 108.803 108.800 0.005 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 98 G CA 0.000 45.103 45.100 0.005 0.000 0.502 98 G HN 0.000 8.293 8.290 0.005 0.000 0.925