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 2wy2_1_D DATA FIRST_RESID 3 DATA SEQUENCE KKHIYLFCSA GMSTSLLVSK MRAQAEKYEV PVIIEAFPET LAGEKGQNAD DATA SEQUENCE VVLLGPQIAY MLPEIQRLLP NKPVEVIDSL LYGKVDGLGV LKAAVAAIKK DATA SEQUENCE AAA 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 3 K HA 0.000 4.347 4.320 0.044 0.000 0.191 3 K C 0.000 176.680 176.600 0.134 0.000 0.988 3 K CA 0.000 56.329 56.287 0.070 0.000 0.838 3 K CB 0.000 32.532 32.500 0.054 0.000 1.064 4 K N 2.288 122.743 120.400 0.092 0.000 2.185 4 K HA 0.293 4.887 4.320 0.164 -0.176 0.271 4 K C -0.189 176.480 176.600 0.116 0.000 1.013 4 K CA -2.139 54.219 56.287 0.117 0.000 0.943 4 K CB 1.144 33.670 32.500 0.044 0.000 0.998 4 K HN 0.128 8.408 8.250 0.050 0.000 0.468 5 H N 2.356 121.356 119.070 -0.116 0.000 2.594 5 H HA 0.485 5.183 4.556 -0.079 -0.189 0.304 5 H C -0.244 174.923 175.328 -0.268 0.000 1.068 5 H CA -0.933 54.987 56.048 -0.213 0.000 1.308 5 H CB 1.056 30.561 29.762 -0.429 0.000 1.409 5 H HN 0.678 9.502 8.280 0.203 -0.422 0.460 6 I N 5.202 125.746 120.570 -0.043 0.000 2.328 6 I HA 0.180 4.476 4.170 -0.007 -0.131 0.287 6 I C -1.748 174.511 176.117 0.235 0.000 1.012 6 I CA -0.631 60.686 61.300 0.029 0.000 1.195 6 I CB 0.885 38.907 38.000 0.038 0.000 1.350 6 I HN 1.003 9.202 8.210 -0.018 0.000 0.464 7 Y N 6.031 126.359 120.300 0.046 0.000 2.335 7 Y HA 0.541 5.253 4.550 -0.052 -0.192 0.338 7 Y C -0.951 174.829 175.900 -0.200 0.000 0.977 7 Y CA -2.778 55.294 58.100 -0.047 0.000 1.114 7 Y CB 2.896 41.373 38.460 0.029 0.000 1.182 7 Y HN 0.016 8.386 8.280 0.149 0.000 0.463 8 L N 1.017 122.135 121.223 -0.175 0.000 2.322 8 L HA 0.638 5.166 4.340 -0.006 -0.193 0.279 8 L C -1.078 175.495 176.870 -0.494 0.000 1.036 8 L CA -0.980 53.756 54.840 -0.172 0.000 0.807 8 L CB 2.299 44.330 42.059 -0.046 0.000 1.226 8 L HN 0.718 8.844 8.230 -0.173 0.000 0.433 9 F N -0.015 120.020 119.950 0.143 0.000 2.546 9 F HA 1.027 5.892 4.527 0.151 -0.247 0.320 9 F C -0.402 175.439 175.800 0.069 0.000 1.076 9 F CA -1.605 56.465 58.000 0.117 0.000 0.928 9 F CB 3.908 42.962 39.000 0.091 0.000 1.189 9 F HN 0.027 8.466 8.300 0.231 0.000 0.465 10 C N -1.255 118.189 119.300 0.240 0.000 3.276 10 C HA 0.469 4.989 4.460 0.100 0.000 0.370 10 C C -0.567 174.500 174.990 0.129 0.000 1.624 10 C CA -1.977 57.120 59.018 0.133 0.000 1.179 10 C CB 2.095 29.894 27.740 0.099 0.000 1.909 10 C HN 0.511 8.920 8.230 0.298 0.000 0.434 11 S N 3.186 118.940 115.700 0.089 0.000 2.345 11 S HA -0.380 4.143 4.470 0.087 0.000 0.220 11 S C 1.346 175.998 174.600 0.087 0.000 1.031 11 S CA 3.363 61.613 58.200 0.084 0.000 0.996 11 S CB -0.305 62.935 63.200 0.066 0.000 0.882 11 S HN 0.482 8.835 8.310 0.072 0.000 0.445 12 A N -1.579 121.284 122.820 0.073 0.000 2.108 12 A HA 0.184 4.546 4.320 0.070 0.000 0.206 12 A C 0.165 177.781 177.584 0.053 0.000 1.212 12 A CA 0.016 52.090 52.037 0.062 0.000 0.843 12 A CB 0.720 19.746 19.000 0.043 0.000 0.902 12 A HN -0.145 8.044 8.150 0.067 0.000 0.477 13 G N -2.295 106.533 108.800 0.047 0.000 2.141 13 G HA2 -0.284 3.660 3.960 -0.028 0.000 0.195 13 G HA3 -0.284 3.677 3.960 0.001 0.000 0.195 13 G C -0.947 173.939 174.900 -0.023 0.000 1.012 13 G CA 0.438 45.538 45.100 -0.001 0.000 0.696 13 G HN 0.023 8.349 8.290 0.060 0.000 0.508 14 M N -0.729 118.877 119.600 0.010 0.000 2.961 14 M HA 0.040 4.507 4.480 -0.022 0.000 0.224 14 M C 0.412 176.725 176.300 0.021 0.000 1.418 14 M CA 1.779 57.080 55.300 0.002 0.000 1.341 14 M CB 0.616 33.223 32.600 0.011 0.000 1.087 14 M HN -0.584 7.725 8.290 0.032 0.000 0.554 15 S N -0.418 115.315 115.700 0.056 0.000 2.441 15 S HA -0.287 4.217 4.470 0.055 0.000 0.242 15 S C 1.656 176.324 174.600 0.114 0.000 1.018 15 S CA 3.299 61.553 58.200 0.090 0.000 0.988 15 S CB -0.448 62.834 63.200 0.136 0.000 0.778 15 S HN 0.371 8.715 8.310 0.056 0.000 0.498 16 T N 3.320 117.953 114.554 0.132 0.000 3.067 16 T HA 0.071 4.478 4.350 0.094 0.000 0.257 16 T C 1.107 175.783 174.700 -0.040 0.000 1.105 16 T CA 2.454 64.621 62.100 0.112 0.000 1.104 16 T CB -0.228 68.750 68.868 0.184 0.000 0.925 16 T HN 0.109 8.373 8.240 0.107 0.040 0.498 17 S N 4.035 119.708 115.700 -0.046 0.000 2.383 17 S HA -0.226 4.176 4.470 -0.114 0.000 0.229 17 S C 1.491 176.039 174.600 -0.087 0.000 1.030 17 S CA 3.795 61.944 58.200 -0.084 0.000 1.002 17 S CB -0.519 62.636 63.200 -0.075 0.000 0.829 17 S HN 0.523 8.600 8.310 -0.014 0.224 0.467 18 L N 1.890 123.066 121.223 -0.080 0.000 2.056 18 L HA -0.124 4.172 4.340 -0.073 0.000 0.207 18 L C 1.140 177.937 176.870 -0.122 0.000 1.078 18 L CA 2.644 57.431 54.840 -0.087 0.000 0.749 18 L CB -0.235 41.779 42.059 -0.074 0.000 0.901 18 L HN -0.789 7.388 8.230 -0.062 0.016 0.433 19 L N -1.593 119.521 121.223 -0.182 0.000 2.046 19 L HA -0.303 3.912 4.340 -0.208 0.000 0.208 19 L C 1.479 178.264 176.870 -0.142 0.000 1.077 19 L CA 3.171 57.877 54.840 -0.223 0.000 0.747 19 L CB -0.551 41.265 42.059 -0.405 0.000 0.896 19 L HN -0.576 7.457 8.230 -0.193 0.082 0.432 20 V N -0.957 118.884 119.914 -0.123 0.000 2.332 20 V HA -0.485 3.582 4.120 -0.087 0.000 0.248 20 V C 1.953 177.996 176.094 -0.085 0.000 1.055 20 V CA 3.440 65.679 62.300 -0.101 0.000 1.038 20 V CB -1.098 30.652 31.823 -0.122 0.000 0.651 20 V HN 0.224 8.337 8.190 -0.128 0.000 0.450 21 S N 0.312 115.962 115.700 -0.084 0.000 2.382 21 S HA -0.387 4.045 4.470 -0.064 0.000 0.228 21 S C 1.989 176.556 174.600 -0.055 0.000 1.027 21 S CA 3.988 62.148 58.200 -0.067 0.000 0.991 21 S CB -0.318 62.844 63.200 -0.062 0.000 0.823 21 S HN -0.121 8.134 8.310 -0.092 0.000 0.469 22 K N 2.386 122.750 120.400 -0.061 0.000 2.155 22 K HA -0.160 4.138 4.320 -0.036 0.000 0.203 22 K C 2.299 178.879 176.600 -0.033 0.000 1.052 22 K CA 1.987 58.246 56.287 -0.047 0.000 0.948 22 K CB -0.338 32.127 32.500 -0.059 0.000 0.728 22 K HN -0.737 7.467 8.250 -0.077 0.000 0.448 23 M N 0.087 119.661 119.600 -0.043 0.000 2.132 23 M HA -0.375 4.222 4.480 -0.014 -0.126 0.263 23 M C 2.083 178.376 176.300 -0.012 0.000 1.065 23 M CA 4.310 59.595 55.300 -0.025 0.000 1.122 23 M CB -0.074 32.506 32.600 -0.034 0.000 1.365 23 M HN 0.006 8.179 8.290 -0.061 0.079 0.411 24 R N -1.295 119.189 120.500 -0.026 0.000 2.096 24 R HA -0.429 3.901 4.340 -0.017 0.000 0.235 24 R C 2.246 178.539 176.300 -0.011 0.000 1.127 24 R CA 3.630 59.717 56.100 -0.022 0.000 0.968 24 R CB 0.006 30.284 30.300 -0.037 0.000 0.861 24 R HN -0.020 8.227 8.270 -0.039 0.000 0.440 25 A N -1.085 121.727 122.820 -0.013 0.000 1.877 25 A HA -0.254 4.055 4.320 -0.019 0.000 0.216 25 A C 2.488 180.079 177.584 0.012 0.000 1.186 25 A CA 3.105 55.136 52.037 -0.010 0.000 0.620 25 A CB -0.947 18.044 19.000 -0.015 0.000 0.822 25 A HN -0.460 7.579 8.150 -0.020 0.099 0.443 26 Q N -1.590 118.237 119.800 0.045 0.000 2.079 26 Q HA -0.312 4.122 4.340 0.156 0.000 0.200 26 Q C 2.543 178.643 176.000 0.167 0.000 0.974 26 Q CA 2.473 58.355 55.803 0.130 0.000 0.840 26 Q CB -0.373 28.439 28.738 0.123 0.000 0.898 26 Q HN -0.411 7.875 8.270 0.028 0.000 0.430 27 A N -0.993 121.880 122.820 0.088 0.000 1.972 27 A HA -0.300 4.087 4.320 0.113 0.000 0.219 27 A C 2.258 179.877 177.584 0.058 0.000 1.169 27 A CA 3.156 55.240 52.037 0.078 0.000 0.635 27 A CB -0.795 18.224 19.000 0.032 0.000 0.810 27 A HN 0.303 8.484 8.150 0.052 0.000 0.446 28 E N -1.187 119.025 120.200 0.021 0.000 2.072 28 E HA -0.252 4.094 4.350 -0.007 0.000 0.190 28 E C 2.796 179.365 176.600 -0.051 0.000 0.982 28 E CA 2.358 58.751 56.400 -0.013 0.000 0.803 28 E CB -0.308 29.377 29.700 -0.025 0.000 0.755 28 E HN -0.430 7.829 8.360 0.018 0.112 0.453 29 K N -0.004 120.340 120.400 -0.094 0.000 2.063 29 K HA -0.251 3.928 4.320 -0.235 0.000 0.208 29 K C 1.736 178.076 176.600 -0.433 0.000 1.048 29 K CA 2.767 58.887 56.287 -0.279 0.000 0.928 29 K CB 0.192 32.472 32.500 -0.367 0.000 0.713 29 K HN -0.383 7.840 8.250 -0.046 0.000 0.442 30 Y N -5.526 114.767 120.300 -0.011 0.000 2.524 30 Y HA 0.085 4.630 4.550 -0.008 0.000 0.266 30 Y C -1.847 174.048 175.900 -0.008 0.000 1.180 30 Y CA -0.453 57.642 58.100 -0.009 0.000 1.244 30 Y CB -0.365 38.090 38.460 -0.008 0.000 1.125 30 Y HN -0.634 7.684 8.280 0.078 0.009 0.524 31 E N -3.372 116.867 120.200 0.066 0.000 2.440 31 E HA -0.390 3.974 4.350 0.024 0.000 0.246 31 E C -0.557 176.076 176.600 0.055 0.000 1.165 31 E CA 0.863 57.290 56.400 0.044 0.000 0.726 31 E CB -2.138 27.579 29.700 0.027 0.000 1.271 31 E HN -0.508 7.679 8.360 0.018 0.184 0.397 32 V N -0.302 119.653 119.914 0.069 0.000 2.455 32 V HA 0.137 4.285 4.120 0.045 0.000 0.273 32 V C -1.085 175.026 176.094 0.028 0.000 1.045 32 V CA -1.991 60.339 62.300 0.049 0.000 0.976 32 V CB 0.257 32.111 31.823 0.051 0.000 0.993 32 V HN -0.326 7.900 8.190 0.087 0.017 0.475 33 P HA 0.186 4.613 4.420 0.012 0.000 0.237 33 P C -2.143 175.163 177.300 0.011 0.000 1.788 33 P CA -0.456 62.654 63.100 0.016 0.000 1.061 33 P CB -2.043 29.668 31.700 0.020 0.000 1.967 34 V N -3.442 116.470 119.914 -0.002 0.000 2.962 34 V HA 0.836 5.186 4.120 -0.017 -0.241 0.313 34 V C -1.451 174.608 176.094 -0.059 0.000 1.099 34 V CA -3.285 59.003 62.300 -0.021 0.000 0.971 34 V CB 3.762 35.579 31.823 -0.010 0.000 1.028 34 V HN -0.425 7.722 8.190 -0.001 0.042 0.430 35 I N 4.257 124.750 120.570 -0.128 0.000 2.406 35 I HA 0.291 4.394 4.170 -0.111 0.000 0.290 35 I C -1.314 174.752 176.117 -0.086 0.000 0.999 35 I CA -0.773 60.423 61.300 -0.173 0.000 1.124 35 I CB 2.664 40.410 38.000 -0.424 0.000 1.289 35 I HN 0.886 8.905 8.210 -0.142 0.105 0.441 36 I N 7.097 127.647 120.570 -0.033 0.000 2.406 36 I HA 0.788 5.252 4.170 0.074 -0.249 0.290 36 I C -1.045 175.053 176.117 -0.031 0.000 0.999 36 I CA -1.302 60.004 61.300 0.009 0.000 1.124 36 I CB 1.908 39.894 38.000 -0.023 0.000 1.289 36 I HN 0.538 8.717 8.210 -0.051 0.000 0.441 37 E N 5.730 125.914 120.200 -0.027 0.000 2.340 37 E HA 0.404 4.547 4.350 -0.344 0.000 0.273 37 E C -2.126 174.164 176.600 -0.516 0.000 0.891 37 E CA -1.740 54.458 56.400 -0.337 0.000 0.757 37 E CB 5.083 34.518 29.700 -0.441 0.000 1.231 37 E HN 0.079 8.520 8.360 0.136 0.000 0.439 38 A N 1.826 124.215 122.820 -0.719 0.000 2.324 38 A HA 0.766 4.990 4.320 -0.446 -0.172 0.330 38 A C -1.202 175.816 177.584 -0.944 0.000 1.165 38 A CA -1.087 50.594 52.037 -0.593 0.000 0.813 38 A CB 2.381 21.190 19.000 -0.318 0.000 1.197 38 A HN 0.348 8.074 8.150 -0.707 0.000 0.484 39 F N 0.055 119.828 119.950 -0.295 0.000 2.643 39 F HA 0.350 4.822 4.527 -0.093 0.000 0.314 39 F C -2.667 173.173 175.800 0.067 0.000 1.096 39 F CA -2.121 55.799 58.000 -0.133 0.000 0.953 39 F CB 3.908 42.811 39.000 -0.162 0.000 1.345 39 F HN 0.505 8.620 8.300 -0.308 0.000 0.468 40 P HA 0.388 4.960 4.420 0.203 -0.030 0.276 40 P C 0.585 178.103 177.300 0.363 0.000 1.244 40 P CA -0.954 62.304 63.100 0.264 0.000 0.801 40 P CB 0.934 32.738 31.700 0.174 0.000 1.006 41 E N 1.032 121.374 120.200 0.237 0.000 2.267 41 E HA -0.362 4.056 4.350 0.113 0.000 0.197 41 E C 1.904 178.501 176.600 -0.007 0.000 0.998 41 E CA 3.555 60.020 56.400 0.108 0.000 0.830 41 E CB -1.098 28.619 29.700 0.029 0.000 0.751 41 E HN 1.082 9.446 8.360 0.182 0.105 0.491 42 T N -0.553 114.029 114.554 0.046 0.000 2.962 42 T HA -0.245 4.090 4.350 -0.026 0.000 0.270 42 T C 1.032 175.720 174.700 -0.020 0.000 1.088 42 T CA 2.379 64.482 62.100 0.006 0.000 1.127 42 T CB -0.403 68.483 68.868 0.030 0.000 0.883 42 T HN 0.109 8.361 8.240 0.091 0.042 0.493 43 L N -0.653 120.583 121.223 0.022 0.000 2.607 43 L HA 0.316 4.628 4.340 -0.046 0.000 0.228 43 L C 0.297 177.086 176.870 -0.135 0.000 1.123 43 L CA -0.737 54.097 54.840 -0.010 0.000 0.890 43 L CB -0.571 41.510 42.059 0.037 0.000 1.103 43 L HN -0.437 7.821 8.230 0.116 0.042 0.468 44 A N 0.727 123.262 122.820 -0.476 0.000 1.948 44 A HA -0.357 2.803 4.320 -1.934 0.000 0.220 44 A C 1.427 178.753 177.584 -0.430 0.000 1.177 44 A CA 3.858 55.281 52.037 -1.024 0.000 0.636 44 A CB -0.755 17.633 19.000 -1.019 0.000 0.815 44 A HN -0.412 7.349 8.150 -0.369 0.168 0.449 45 G N -4.947 103.705 108.800 -0.245 0.000 2.426 45 G HA2 -0.226 3.665 3.960 -0.115 0.000 0.214 45 G HA3 -0.226 3.656 3.960 -0.131 0.000 0.214 45 G C 1.428 176.279 174.900 -0.082 0.000 1.156 45 G CA 0.928 45.946 45.100 -0.136 0.000 0.802 45 G HN 0.317 8.450 8.290 -0.233 0.017 0.534 46 E N 0.579 120.731 120.200 -0.080 0.000 2.051 46 E HA -0.101 4.224 4.350 -0.042 0.000 0.189 46 E C 1.992 178.567 176.600 -0.042 0.000 0.979 46 E CA 2.678 59.045 56.400 -0.056 0.000 0.803 46 E CB -0.044 29.619 29.700 -0.062 0.000 0.761 46 E HN -0.102 8.116 8.360 -0.101 0.081 0.451 47 K N -3.177 117.189 120.400 -0.057 0.000 2.167 47 K HA -0.033 4.257 4.320 -0.050 0.000 0.203 47 K C 2.258 179.006 176.600 0.247 0.000 1.052 47 K CA 0.892 57.158 56.287 -0.035 0.000 0.956 47 K CB -0.103 32.137 32.500 -0.432 0.000 0.735 47 K HN 0.245 8.343 8.250 -0.075 0.107 0.451 48 G N -0.491 108.463 108.800 0.257 0.000 2.475 48 G HA2 -0.299 3.882 3.960 0.137 0.000 0.220 48 G HA3 -0.299 3.960 3.960 0.499 0.000 0.220 48 G C 1.402 176.383 174.900 0.135 0.000 1.125 48 G CA 2.004 47.268 45.100 0.273 0.000 0.755 48 G HN -0.319 8.046 8.290 0.125 0.000 0.565 49 Q N -0.987 118.856 119.800 0.071 0.000 2.297 49 Q HA -0.270 4.076 4.340 0.010 0.000 0.208 49 Q C 0.927 176.934 176.000 0.011 0.000 0.981 49 Q CA 2.449 58.267 55.803 0.025 0.000 0.876 49 Q CB -0.105 28.638 28.738 0.007 0.000 0.921 49 Q HN 0.025 8.303 8.270 0.058 0.027 0.446 50 N N -4.685 114.043 118.700 0.048 0.000 2.236 50 N HA 0.049 4.744 4.740 -0.075 0.000 0.196 50 N C -0.781 174.615 175.510 -0.189 0.000 1.114 50 N CA -0.202 52.832 53.050 -0.027 0.000 0.859 50 N CB 1.416 39.944 38.487 0.069 0.000 0.982 50 N HN -0.511 7.795 8.380 0.130 0.152 0.493 51 A N -0.633 122.069 122.820 -0.196 0.000 2.286 51 A HA -0.004 3.878 4.320 -0.731 0.000 0.286 51 A C -1.777 175.692 177.584 -0.192 0.000 1.097 51 A CA -0.885 50.899 52.037 -0.421 0.000 0.821 51 A CB 2.164 20.974 19.000 -0.318 0.000 1.076 51 A HN -0.454 7.501 8.150 -0.029 0.178 0.490 52 D N -1.178 119.126 120.400 -0.159 0.000 2.301 52 D HA 0.120 4.718 4.640 -0.070 0.000 0.206 52 D C -0.596 175.682 176.300 -0.036 0.000 0.979 52 D CA 2.394 56.351 54.000 -0.073 0.000 0.874 52 D CB 2.568 43.345 40.800 -0.038 0.000 0.968 52 D HN 0.296 8.429 8.370 -0.199 0.118 0.510 53 V N -2.150 117.746 119.914 -0.031 0.000 2.777 53 V HA 0.306 4.568 4.120 0.025 -0.127 0.306 53 V C -2.858 173.278 176.094 0.071 0.000 1.112 53 V CA -1.988 60.325 62.300 0.020 0.000 0.917 53 V CB 2.996 34.833 31.823 0.023 0.000 1.018 53 V HN -0.616 7.530 8.190 -0.073 0.000 0.426 54 V N 8.687 128.674 119.914 0.121 0.000 2.370 54 V HA 0.450 4.913 4.120 0.317 -0.153 0.283 54 V C -1.445 174.773 176.094 0.207 0.000 1.023 54 V CA -1.692 60.751 62.300 0.239 0.000 0.857 54 V CB 0.903 32.880 31.823 0.256 0.000 0.985 54 V HN 0.482 8.726 8.190 0.090 0.000 0.443 55 L N 6.747 128.112 121.223 0.238 0.000 2.322 55 L HA 0.863 5.506 4.340 0.142 -0.218 0.281 55 L C -1.165 175.849 176.870 0.240 0.000 1.014 55 L CA -1.660 53.289 54.840 0.182 0.000 0.815 55 L CB 2.353 44.492 42.059 0.134 0.000 1.247 55 L HN 0.588 8.979 8.230 0.268 0.000 0.421 56 L N 0.779 122.104 121.223 0.170 0.000 2.317 56 L HA 0.390 4.873 4.340 0.239 0.000 0.281 56 L C -0.015 176.901 176.870 0.077 0.000 1.024 56 L CA -1.766 53.161 54.840 0.145 0.000 0.810 56 L CB 1.864 43.956 42.059 0.055 0.000 1.240 56 L HN 0.804 8.999 8.230 0.124 0.109 0.427 57 G N 0.755 109.583 108.800 0.047 0.000 2.594 57 G HA2 0.113 3.982 3.960 -0.152 0.000 0.243 57 G HA3 0.113 4.017 3.960 -0.094 0.000 0.243 57 G C -1.012 173.787 174.900 -0.169 0.000 1.229 57 G CA -1.353 43.681 45.100 -0.109 0.000 0.843 57 G HN 0.059 8.407 8.290 0.097 0.000 0.578 58 P HA -0.185 4.182 4.420 -0.087 0.000 0.219 58 P C 1.483 178.724 177.300 -0.098 0.000 1.146 58 P CA 1.582 64.583 63.100 -0.166 0.000 0.808 58 P CB 0.224 31.803 31.700 -0.201 0.000 0.779 59 Q N -2.275 117.451 119.800 -0.123 0.000 2.297 59 Q HA -0.136 4.219 4.340 0.025 0.000 0.204 59 Q C 1.254 177.296 176.000 0.070 0.000 0.962 59 Q CA 1.909 57.707 55.803 -0.008 0.000 0.879 59 Q CB -0.839 27.888 28.738 -0.018 0.000 0.947 59 Q HN 0.433 8.537 8.270 -0.226 0.031 0.462 60 I N -7.460 113.076 120.570 -0.056 0.000 3.889 60 I HA 0.322 4.245 4.170 -0.412 0.000 0.332 60 I C 0.119 176.034 176.117 -0.336 0.000 1.493 60 I CA -2.016 59.130 61.300 -0.258 0.000 1.158 60 I CB -1.146 36.723 38.000 -0.219 0.000 1.117 60 I HN -0.562 7.465 8.210 -0.080 0.135 0.411 61 A N 3.815 126.562 122.820 -0.120 0.000 1.940 61 A HA -0.325 3.948 4.320 -0.079 0.000 0.219 61 A C 1.584 179.121 177.584 -0.078 0.000 1.176 61 A CA 3.487 55.484 52.037 -0.066 0.000 0.631 61 A CB -0.579 18.430 19.000 0.014 0.000 0.814 61 A HN -0.525 7.534 8.150 -0.027 0.075 0.446 62 Y N -5.519 114.776 120.300 -0.009 0.000 2.465 62 Y HA -0.266 4.280 4.550 -0.007 0.000 0.289 62 Y C 0.876 176.770 175.900 -0.010 0.000 1.150 62 Y CA 1.685 59.780 58.100 -0.009 0.000 1.293 62 Y CB -1.109 37.345 38.460 -0.010 0.000 0.977 62 Y HN -0.234 8.169 8.280 0.219 0.008 0.556 63 M N -2.371 116.879 119.600 -0.582 0.000 2.561 63 M HA 0.023 4.374 4.480 -0.215 0.000 0.238 63 M C 0.945 177.139 176.300 -0.178 0.000 1.131 63 M CA 0.990 56.065 55.300 -0.375 0.000 1.046 63 M CB 0.248 32.547 32.600 -0.501 0.000 1.532 63 M HN -0.500 7.116 8.290 -0.836 0.173 0.497 64 L N 2.027 123.174 121.223 -0.127 0.000 1.997 64 L HA -0.272 4.025 4.340 -0.073 0.000 0.216 64 L C -1.716 175.126 176.870 -0.047 0.000 1.074 64 L CA 5.821 60.620 54.840 -0.068 0.000 0.763 64 L CB -2.648 39.390 42.059 -0.035 0.000 0.890 64 L HN 0.005 7.980 8.230 -0.135 0.173 0.434 65 P HA -0.233 4.331 4.420 -0.015 -0.153 0.216 65 P C 2.164 179.447 177.300 -0.027 0.000 1.150 65 P CA 3.039 66.128 63.100 -0.018 0.000 0.837 65 P CB -0.506 31.193 31.700 -0.002 0.000 0.786 66 E N -1.654 118.524 120.200 -0.038 0.000 2.072 66 E HA -0.279 4.052 4.350 -0.032 0.000 0.191 66 E C 2.647 179.209 176.600 -0.063 0.000 0.985 66 E CA 2.892 59.265 56.400 -0.045 0.000 0.801 66 E CB -0.329 29.341 29.700 -0.050 0.000 0.750 66 E HN -0.631 7.704 8.360 -0.041 0.000 0.452 67 I N -0.049 120.470 120.570 -0.084 0.000 2.315 67 I HA -0.509 3.595 4.170 -0.111 0.000 0.248 67 I C 1.943 178.022 176.117 -0.064 0.000 1.117 67 I CA 3.870 65.111 61.300 -0.099 0.000 1.404 67 I CB -0.254 37.667 38.000 -0.133 0.000 1.071 67 I HN -0.200 7.956 8.210 -0.090 0.000 0.419 68 Q N -0.463 119.311 119.800 -0.044 0.000 2.084 68 Q HA -0.400 3.927 4.340 -0.022 0.000 0.202 68 Q C 2.374 178.358 176.000 -0.026 0.000 0.978 68 Q CA 3.363 59.150 55.803 -0.027 0.000 0.844 68 Q CB -0.167 28.560 28.738 -0.018 0.000 0.898 68 Q HN 0.070 8.313 8.270 -0.045 0.000 0.426 69 R N -2.061 118.422 120.500 -0.028 0.000 2.115 69 R HA -0.262 4.067 4.340 -0.019 0.000 0.230 69 R C 2.165 178.447 176.300 -0.030 0.000 1.111 69 R CA 2.663 58.748 56.100 -0.025 0.000 0.976 69 R CB -0.073 30.214 30.300 -0.022 0.000 0.870 69 R HN -0.689 7.562 8.270 -0.031 0.000 0.445 70 L N -1.016 120.182 121.223 -0.041 0.000 2.109 70 L HA -0.140 4.175 4.340 -0.041 0.000 0.207 70 L C -0.060 176.785 176.870 -0.041 0.000 1.086 70 L CA 2.642 57.453 54.840 -0.048 0.000 0.760 70 L CB 0.896 42.912 42.059 -0.072 0.000 0.910 70 L HN -0.648 7.435 8.230 -0.047 0.118 0.437 71 L N -4.108 117.092 121.223 -0.038 0.000 2.581 71 L HA 0.529 4.855 4.340 -0.023 0.000 0.241 71 L C -1.792 175.068 176.870 -0.017 0.000 1.265 71 L CA -2.880 51.944 54.840 -0.025 0.000 0.954 71 L CB 0.070 42.116 42.059 -0.021 0.000 1.269 71 L HN -0.296 7.910 8.230 -0.041 0.000 0.475 72 P HA 0.058 4.555 4.420 -0.012 -0.084 0.226 72 P C -0.424 176.870 177.300 -0.010 0.000 1.153 72 P CA 1.372 64.465 63.100 -0.012 0.000 0.777 72 P CB 0.265 31.957 31.700 -0.012 0.000 0.794 73 N N -2.966 115.728 118.700 -0.010 0.000 2.273 73 N HA -0.014 4.720 4.740 -0.008 0.000 0.231 73 N C -1.054 174.451 175.510 -0.008 0.000 1.134 73 N CA -0.415 52.629 53.050 -0.010 0.000 0.856 73 N CB 0.045 38.525 38.487 -0.012 0.000 1.068 73 N HN -0.186 8.135 8.380 -0.012 0.052 0.510 74 K N 0.449 120.846 120.400 -0.004 0.000 2.464 74 K HA 0.427 4.745 4.320 -0.003 0.000 0.253 74 K C -2.464 174.141 176.600 0.009 0.000 0.933 74 K CA -3.532 52.756 56.287 0.002 0.000 0.801 74 K CB 1.684 34.190 32.500 0.010 0.000 1.271 74 K HN -0.680 7.496 8.250 -0.004 0.071 0.430 75 P HA 0.160 4.588 4.420 0.012 0.000 0.282 75 P C -1.771 175.548 177.300 0.032 0.000 1.262 75 P CA -0.193 62.917 63.100 0.017 0.000 0.773 75 P CB 0.522 32.230 31.700 0.014 0.000 0.879 76 V N 3.863 123.795 119.914 0.030 0.000 2.531 76 V HA 0.649 5.012 4.120 0.068 -0.202 0.301 76 V C -0.734 175.383 176.094 0.038 0.000 1.034 76 V CA -1.521 60.805 62.300 0.044 0.000 0.865 76 V CB 2.735 34.574 31.823 0.025 0.000 0.995 76 V HN 0.179 8.382 8.190 0.020 0.000 0.424 77 E N 6.119 126.351 120.200 0.054 0.000 2.430 77 E HA 0.377 4.745 4.350 0.031 0.000 0.279 77 E C -2.015 174.617 176.600 0.054 0.000 1.003 77 E CA -1.783 54.643 56.400 0.044 0.000 0.801 77 E CB 3.839 33.561 29.700 0.037 0.000 1.313 77 E HN 0.765 9.171 8.360 0.076 0.000 0.459 78 V N 1.473 121.411 119.914 0.039 0.000 2.546 78 V HA 0.129 4.439 4.120 0.045 -0.163 0.284 78 V C 0.400 176.526 176.094 0.053 0.000 1.050 78 V CA -1.347 60.976 62.300 0.038 0.000 0.981 78 V CB 0.676 32.508 31.823 0.016 0.000 0.990 78 V HN 0.328 8.536 8.190 0.030 0.000 0.474 79 I N 6.255 126.868 120.570 0.073 0.000 2.529 79 I HA -0.186 4.042 4.170 0.096 0.000 0.284 79 I C -0.676 175.496 176.117 0.091 0.000 1.082 79 I CA -0.135 61.230 61.300 0.108 0.000 1.406 79 I CB 0.639 38.764 38.000 0.208 0.000 1.405 79 I HN 0.286 8.537 8.210 0.068 0.000 0.548 80 D N 6.763 127.215 120.400 0.086 0.000 2.487 80 D HA -0.080 4.592 4.640 0.053 0.000 0.243 80 D C 1.326 177.686 176.300 0.100 0.000 1.154 80 D CA 0.469 54.512 54.000 0.072 0.000 0.876 80 D CB 1.424 42.259 40.800 0.058 0.000 1.161 80 D HN -0.009 8.410 8.370 0.081 0.000 0.478 81 S N 7.440 123.182 115.700 0.070 0.000 2.400 81 S HA -0.277 4.249 4.470 0.093 0.000 0.232 81 S C 1.510 176.176 174.600 0.109 0.000 1.025 81 S CA 3.588 61.833 58.200 0.076 0.000 0.993 81 S CB 0.030 63.248 63.200 0.030 0.000 0.808 81 S HN 0.499 8.837 8.310 0.047 0.000 0.478 82 L N 1.266 122.538 121.223 0.081 0.000 2.072 82 L HA -0.181 4.200 4.340 0.068 0.000 0.205 82 L C 2.085 179.001 176.870 0.076 0.000 1.079 82 L CA 2.305 57.186 54.840 0.069 0.000 0.752 82 L CB -0.281 41.804 42.059 0.044 0.000 0.906 82 L HN -0.786 7.592 8.230 0.066 -0.109 0.436 83 L N -1.587 119.683 121.223 0.078 0.000 2.083 83 L HA -0.418 3.940 4.340 0.031 0.000 0.209 83 L C 1.998 178.907 176.870 0.064 0.000 1.083 83 L CA 3.159 58.033 54.840 0.057 0.000 0.752 83 L CB -0.483 41.606 42.059 0.051 0.000 0.899 83 L HN -0.468 8.069 8.230 0.078 -0.260 0.433 84 Y N -0.457 119.849 120.300 0.009 0.000 2.133 84 Y HA -0.412 4.143 4.550 0.007 0.000 0.287 84 Y C 2.771 178.676 175.900 0.009 0.000 1.134 84 Y CA 3.630 61.736 58.100 0.010 0.000 1.133 84 Y CB 0.117 38.586 38.460 0.015 0.000 0.987 84 Y HN 0.231 8.562 8.280 0.234 0.090 0.502 85 G N -1.534 107.437 108.800 0.285 0.000 2.442 85 G HA2 -0.367 3.680 3.960 0.144 0.000 0.219 85 G HA3 -0.367 3.748 3.960 0.258 0.000 0.219 85 G C 0.677 175.617 174.900 0.067 0.000 1.141 85 G CA 1.503 46.714 45.100 0.184 0.000 0.763 85 G HN 0.248 8.591 8.290 0.272 0.109 0.554 86 K N -0.421 120.001 120.400 0.036 0.000 2.486 86 K HA -0.044 4.280 4.320 0.008 0.000 0.194 86 K C -0.518 176.060 176.600 -0.036 0.000 1.033 86 K CA -0.073 56.216 56.287 0.003 0.000 1.004 86 K CB 0.687 33.192 32.500 0.008 0.000 0.798 86 K HN -0.525 7.745 8.250 0.056 0.013 0.495 87 V N -2.929 116.932 119.914 -0.088 0.000 5.767 87 V HA -0.411 3.555 4.120 -0.256 0.000 0.311 87 V C -1.144 174.889 176.094 -0.101 0.000 0.532 87 V CA 0.249 62.459 62.300 -0.150 0.000 0.659 87 V CB -3.169 28.579 31.823 -0.125 0.000 0.353 87 V HN -0.355 7.580 8.190 -0.087 0.202 1.082 88 D N 1.343 121.697 120.400 -0.078 0.000 2.470 88 D HA 0.027 4.645 4.640 -0.037 0.000 0.226 88 D C 0.127 176.397 176.300 -0.051 0.000 1.196 88 D CA -0.932 53.040 54.000 -0.046 0.000 0.979 88 D CB -0.120 40.666 40.800 -0.023 0.000 1.059 88 D HN -0.311 8.013 8.370 -0.078 0.000 0.515 89 G N 4.363 113.133 108.800 -0.049 0.000 2.440 89 G HA2 -0.337 3.604 3.960 -0.033 0.000 0.218 89 G HA3 -0.337 3.588 3.960 -0.059 0.000 0.218 89 G C 0.895 175.783 174.900 -0.020 0.000 1.154 89 G CA 2.296 47.372 45.100 -0.041 0.000 0.767 89 G HN -0.059 8.202 8.290 -0.047 0.000 0.552 90 L N 1.100 122.318 121.223 -0.009 0.000 2.056 90 L HA -0.153 4.180 4.340 -0.012 0.000 0.207 90 L C 1.430 178.278 176.870 -0.037 0.000 1.078 90 L CA 2.269 57.099 54.840 -0.017 0.000 0.749 90 L CB -0.503 41.549 42.059 -0.012 0.000 0.901 90 L HN -0.551 7.746 8.230 -0.006 -0.070 0.433 91 G N -1.944 106.839 108.800 -0.028 0.000 2.418 91 G HA2 -0.308 3.775 3.960 -0.015 0.000 0.217 91 G HA3 -0.308 3.633 3.960 -0.031 0.000 0.217 91 G C 1.421 176.312 174.900 -0.015 0.000 1.158 91 G CA 2.323 47.409 45.100 -0.023 0.000 0.771 91 G HN -0.493 8.065 8.290 -0.023 -0.282 0.545 92 V N 2.467 122.374 119.914 -0.012 0.000 2.453 92 V HA -0.254 3.874 4.120 0.014 0.000 0.247 92 V C 1.772 177.865 176.094 -0.002 0.000 1.048 92 V CA 2.517 64.817 62.300 0.001 0.000 1.049 92 V CB -0.708 31.114 31.823 -0.002 0.000 0.672 92 V HN -0.234 7.944 8.190 -0.020 0.000 0.457 93 L N 0.862 122.078 121.223 -0.013 0.000 2.042 93 L HA -0.364 3.973 4.340 -0.004 0.000 0.210 93 L C 1.241 178.099 176.870 -0.019 0.000 1.076 93 L CA 3.454 58.287 54.840 -0.012 0.000 0.749 93 L CB -0.625 41.426 42.059 -0.012 0.000 0.893 93 L HN -0.291 7.928 8.230 -0.018 0.000 0.432 94 K N -1.653 118.727 120.400 -0.033 0.000 2.063 94 K HA -0.442 3.850 4.320 -0.047 0.000 0.208 94 K C 2.272 178.860 176.600 -0.019 0.000 1.048 94 K CA 3.664 59.927 56.287 -0.039 0.000 0.928 94 K CB -0.365 32.103 32.500 -0.052 0.000 0.713 94 K HN 0.119 8.346 8.250 -0.037 0.000 0.442 95 A N -1.606 121.210 122.820 -0.007 0.000 1.972 95 A HA -0.177 4.144 4.320 0.002 0.000 0.219 95 A C 1.937 179.527 177.584 0.010 0.000 1.169 95 A CA 2.786 54.826 52.037 0.005 0.000 0.635 95 A CB -0.947 18.063 19.000 0.016 0.000 0.810 95 A HN -0.379 7.690 8.150 -0.007 0.076 0.446 96 A N -0.915 121.912 122.820 0.011 0.000 1.897 96 A HA -0.190 4.144 4.320 0.024 0.000 0.215 96 A C 2.165 179.754 177.584 0.009 0.000 1.181 96 A CA 2.964 55.011 52.037 0.016 0.000 0.620 96 A CB -0.655 18.357 19.000 0.019 0.000 0.821 96 A HN -0.287 7.758 8.150 0.007 0.110 0.443 97 V N -0.845 119.069 119.914 0.001 0.000 2.343 97 V HA -0.463 3.658 4.120 0.001 0.000 0.247 97 V C 1.875 177.967 176.094 -0.003 0.000 1.051 97 V CA 2.583 64.882 62.300 -0.003 0.000 1.036 97 V CB -1.173 30.644 31.823 -0.011 0.000 0.654 97 V HN -0.252 7.936 8.190 -0.003 0.000 0.451 98 A N -0.583 122.234 122.820 -0.004 0.000 1.883 98 A HA -0.362 3.955 4.320 -0.005 0.000 0.217 98 A C 1.706 179.292 177.584 0.002 0.000 1.186 98 A CA 3.465 55.500 52.037 -0.003 0.000 0.624 98 A CB -0.987 18.011 19.000 -0.004 0.000 0.822 98 A HN -0.093 8.050 8.150 -0.006 0.004 0.444 99 A N -2.100 120.724 122.820 0.007 0.000 1.978 99 A HA -0.317 4.009 4.320 0.010 0.000 0.220 99 A C 2.270 179.859 177.584 0.008 0.000 1.170 99 A CA 2.864 54.908 52.037 0.011 0.000 0.636 99 A CB -0.601 18.410 19.000 0.018 0.000 0.810 99 A HN -0.196 7.959 8.150 0.009 0.000 0.448 100 I N -1.943 118.631 120.570 0.006 0.000 2.252 100 I HA -0.592 3.580 4.170 0.003 0.000 0.245 100 I C 2.014 178.132 176.117 0.001 0.000 1.102 100 I CA 3.867 65.169 61.300 0.003 0.000 1.385 100 I CB -0.134 37.868 38.000 0.003 0.000 1.064 100 I HN -0.521 7.586 8.210 0.006 0.107 0.414 101 K N -0.383 120.018 120.400 0.001 0.000 2.001 101 K HA -0.386 3.934 4.320 -0.000 0.000 0.208 101 K C 2.084 178.684 176.600 -0.000 0.000 1.048 101 K CA 3.442 59.728 56.287 -0.000 0.000 0.932 101 K CB -0.154 32.345 32.500 -0.002 0.000 0.715 101 K HN -0.200 8.050 8.250 0.001 0.000 0.437 102 K N -1.724 118.677 120.400 0.001 0.000 2.360 102 K HA -0.249 4.071 4.320 0.000 0.000 0.201 102 K C 1.278 177.879 176.600 0.001 0.000 1.046 102 K CA 2.473 58.761 56.287 0.001 0.000 0.940 102 K CB -0.048 32.454 32.500 0.002 0.000 0.748 102 K HN -0.024 8.227 8.250 0.001 0.000 0.465 103 A N -2.105 120.716 122.820 0.001 0.000 1.984 103 A HA -0.081 4.240 4.320 0.001 0.000 0.214 103 A C 0.929 178.513 177.584 -0.001 0.000 1.173 103 A CA 1.331 53.369 52.037 0.001 0.000 0.673 103 A CB 0.268 19.268 19.000 0.001 0.000 0.830 103 A HN -0.446 7.527 8.150 0.002 0.177 0.453 104 A N -3.558 119.261 122.820 -0.001 0.000 2.238 104 A HA 0.054 4.372 4.320 -0.003 0.000 0.208 104 A C -0.983 176.600 177.584 -0.002 0.000 1.177 104 A CA 0.372 52.408 52.037 -0.002 0.000 0.804 104 A CB 0.336 19.335 19.000 -0.002 0.000 0.823 104 A HN -0.292 7.764 8.150 -0.001 0.093 0.482 105 A N 0.000 122.819 122.820 -0.001 0.000 2.254 105 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 105 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 105 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 105 A HN 0.000 8.057 8.150 -0.001 0.093 0.486