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 1yut_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 0.643 123.463 122.820 0.000 0.000 2.387 2 A HA -0.108 4.497 4.320 -0.000 -0.286 0.251 2 A C -0.551 177.033 177.584 0.001 0.000 1.113 2 A CA -0.145 51.892 52.037 -0.000 0.000 0.794 2 A CB 0.324 19.323 19.000 -0.001 0.000 1.069 2 A HN -0.146 8.004 8.150 0.000 0.000 0.506 3 A N -2.255 120.565 122.820 0.001 0.000 2.839 3 A HA -0.110 4.211 4.320 0.002 0.000 0.290 3 A C -0.065 177.521 177.584 0.003 0.000 1.436 3 A CA 1.267 53.305 52.037 0.002 0.000 0.731 3 A CB -1.896 17.106 19.000 0.003 0.000 1.068 3 A HN 0.477 8.627 8.150 -0.000 0.000 0.457 4 E N 0.194 120.395 120.200 0.002 0.000 2.289 4 E HA 0.138 4.490 4.350 0.003 0.000 0.278 4 E C -1.432 175.171 176.600 0.004 0.000 1.032 4 E CA -2.814 53.587 56.400 0.002 0.000 0.854 4 E CB 0.157 29.857 29.700 0.001 0.000 1.046 4 E HN -0.001 8.360 8.360 0.001 0.000 0.409 5 P HA 0.079 4.504 4.420 0.009 0.000 0.272 5 P C -1.707 175.596 177.300 0.006 0.000 1.223 5 P CA -0.117 62.988 63.100 0.007 0.000 0.784 5 P CB 1.274 32.979 31.700 0.008 0.000 0.923 6 L N 1.005 122.233 121.223 0.008 0.000 2.347 6 L HA 0.300 4.642 4.340 0.004 0.000 0.268 6 L C -0.241 176.634 176.870 0.008 0.000 1.019 6 L CA -1.615 53.228 54.840 0.006 0.000 0.806 6 L CB 1.665 43.728 42.059 0.007 0.000 1.339 6 L HN 0.664 9.378 8.230 0.010 -0.478 0.463 7 T N 0.608 115.167 114.554 0.007 0.000 2.898 7 T HA -0.060 4.295 4.350 0.009 0.000 0.301 7 T C 1.092 175.800 174.700 0.014 0.000 1.049 7 T CA -0.252 61.853 62.100 0.009 0.000 1.095 7 T CB 1.805 70.677 68.868 0.006 0.000 0.976 7 T HN 0.435 9.153 8.240 0.005 -0.474 0.539 8 E N 5.893 126.103 120.200 0.016 0.000 2.108 8 E HA -0.370 3.994 4.350 0.023 0.000 0.203 8 E C 2.150 178.766 176.600 0.027 0.000 1.022 8 E CA 3.855 60.268 56.400 0.022 0.000 0.823 8 E CB -0.177 29.535 29.700 0.021 0.000 0.744 8 E HN 0.661 9.030 8.360 0.014 0.000 0.456 9 L N -2.418 118.820 121.223 0.024 0.000 2.056 9 L HA -0.181 4.181 4.340 0.038 0.000 0.207 9 L C 2.423 179.308 176.870 0.025 0.000 1.078 9 L CA 2.915 57.772 54.840 0.027 0.000 0.749 9 L CB -0.021 42.051 42.059 0.022 0.000 0.901 9 L HN 0.024 8.260 8.230 0.019 0.005 0.433 10 E N -0.358 119.852 120.200 0.016 0.000 2.065 10 E HA -0.498 3.859 4.350 0.011 0.000 0.201 10 E C 2.535 179.152 176.600 0.027 0.000 1.016 10 E CA 3.541 59.951 56.400 0.015 0.000 0.818 10 E CB -0.643 29.062 29.700 0.008 0.000 0.749 10 E HN -0.427 7.940 8.360 0.012 0.000 0.453 11 E N -1.610 118.607 120.200 0.028 0.000 2.065 11 E HA -0.375 3.995 4.350 0.032 0.000 0.201 11 E C 2.770 179.399 176.600 0.049 0.000 1.016 11 E CA 3.056 59.477 56.400 0.035 0.000 0.818 11 E CB -0.498 29.220 29.700 0.031 0.000 0.749 11 E HN 0.241 8.615 8.360 0.023 0.000 0.453 12 S N -0.869 114.863 115.700 0.053 0.000 2.387 12 S HA -0.196 4.317 4.470 0.071 0.000 0.226 12 S C 2.337 176.990 174.600 0.089 0.000 1.026 12 S CA 3.401 61.643 58.200 0.070 0.000 0.972 12 S CB 0.020 63.261 63.200 0.068 0.000 0.814 12 S HN -0.035 8.302 8.310 0.045 0.000 0.477 13 I N -0.318 120.299 120.570 0.077 0.000 2.226 13 I HA -0.350 3.892 4.170 0.121 0.000 0.245 13 I C 1.530 177.708 176.117 0.102 0.000 1.100 13 I CA 3.159 64.511 61.300 0.088 0.000 1.374 13 I CB -0.838 37.186 38.000 0.040 0.000 1.057 13 I HN 0.244 8.489 8.210 0.058 0.000 0.413 14 E N 0.574 120.822 120.200 0.080 0.000 2.023 14 E HA -0.410 3.997 4.350 0.096 0.000 0.196 14 E C 2.403 179.066 176.600 0.105 0.000 1.003 14 E CA 3.331 59.782 56.400 0.084 0.000 0.809 14 E CB -0.589 29.144 29.700 0.054 0.000 0.755 14 E HN 0.282 8.679 8.360 0.062 0.000 0.449 15 T N 1.038 115.649 114.554 0.095 0.000 2.737 15 T HA -0.370 4.035 4.350 0.092 0.000 0.269 15 T C 1.839 176.622 174.700 0.139 0.000 1.040 15 T CA 4.743 66.904 62.100 0.101 0.000 1.142 15 T CB -0.186 68.732 68.868 0.083 0.000 0.861 15 T HN -0.041 8.246 8.240 0.080 0.000 0.456 16 V N -0.769 119.242 119.914 0.161 0.000 2.488 16 V HA -0.391 3.858 4.120 0.214 0.000 0.246 16 V C 1.191 177.441 176.094 0.260 0.000 1.046 16 V CA 3.919 66.346 62.300 0.212 0.000 1.053 16 V CB -0.516 31.439 31.823 0.221 0.000 0.679 16 V HN -0.687 7.573 8.190 0.145 0.017 0.458 17 V N 2.267 122.317 119.914 0.226 0.000 2.287 17 V HA -0.608 3.660 4.120 0.246 0.000 0.248 17 V C 1.774 178.084 176.094 0.360 0.000 1.053 17 V CA 5.083 67.550 62.300 0.278 0.000 1.027 17 V CB -0.373 31.598 31.823 0.247 0.000 0.646 17 V HN 0.398 8.619 8.190 0.186 0.081 0.447 18 T N -0.247 114.446 114.554 0.231 0.000 2.684 18 T HA -0.442 4.036 4.350 0.213 0.000 0.267 18 T C 1.744 176.562 174.700 0.198 0.000 1.036 18 T CA 4.821 67.037 62.100 0.194 0.000 1.148 18 T CB -0.224 68.711 68.868 0.111 0.000 0.863 18 T HN 0.516 8.864 8.240 0.180 0.000 0.436 19 T N 3.657 118.334 114.554 0.205 0.000 2.652 19 T HA -0.403 4.023 4.350 0.127 0.000 0.267 19 T C 1.672 176.553 174.700 0.301 0.000 1.039 19 T CA 5.079 67.312 62.100 0.223 0.000 1.153 19 T CB -0.220 68.804 68.868 0.260 0.000 0.863 19 T HN -0.654 7.709 8.240 0.205 0.000 0.428 20 F N 3.405 123.455 119.950 0.168 0.000 2.045 20 F HA -0.445 4.035 4.527 -0.078 0.000 0.297 20 F C 1.288 177.077 175.800 -0.018 0.000 1.114 20 F CA 3.063 61.036 58.000 -0.045 0.000 1.207 20 F CB -0.487 38.358 39.000 -0.259 0.000 0.964 20 F HN 0.304 8.754 8.300 0.432 0.109 0.486 21 F N -0.785 118.845 119.950 -0.533 0.000 2.102 21 F HA -0.446 3.355 4.527 -1.210 0.000 0.298 21 F C 1.585 177.140 175.800 -0.409 0.000 1.105 21 F CA 3.895 61.523 58.000 -0.620 0.000 1.239 21 F CB 0.098 39.004 39.000 -0.158 0.000 0.991 21 F HN 0.572 8.850 8.300 0.255 0.175 0.474 22 T N 0.750 115.177 114.554 -0.211 0.000 2.881 22 T HA -0.378 3.788 4.350 -0.307 0.000 0.270 22 T C 1.563 175.968 174.700 -0.491 0.000 1.068 22 T CA 4.138 66.034 62.100 -0.340 0.000 1.131 22 T CB -0.399 68.293 68.868 -0.292 0.000 0.871 22 T HN 0.369 8.590 8.240 -0.032 0.000 0.479 23 F N 0.470 120.230 119.950 -0.316 0.000 2.219 23 F HA -0.122 4.276 4.527 -0.215 0.000 0.294 23 F C 2.363 177.904 175.800 -0.431 0.000 1.086 23 F CA 3.013 60.833 58.000 -0.299 0.000 1.330 23 F CB -0.927 37.947 39.000 -0.209 0.000 1.047 23 F HN -0.558 7.503 8.300 -0.204 0.116 0.495 24 A N 0.598 123.081 122.820 -0.562 0.000 1.948 24 A HA -0.362 3.692 4.320 -0.443 0.000 0.220 24 A C 1.519 178.794 177.584 -0.515 0.000 1.177 24 A CA 2.997 54.631 52.037 -0.672 0.000 0.636 24 A CB -0.568 17.704 19.000 -1.213 0.000 0.815 24 A HN 0.624 8.136 8.150 -0.739 0.195 0.449 25 R N -4.608 115.512 120.500 -0.633 0.000 2.240 25 R HA -0.182 3.910 4.340 -0.413 0.000 0.203 25 R C 1.312 177.456 176.300 -0.261 0.000 1.011 25 R CA 0.833 56.647 56.100 -0.476 0.000 1.007 25 R CB -0.892 29.056 30.300 -0.587 0.000 0.911 25 R HN -0.109 7.678 8.270 -0.776 0.018 0.468 26 Q N -0.789 118.888 119.800 -0.206 0.000 2.047 26 Q HA -0.266 3.997 4.340 -0.128 0.000 0.211 26 Q C 0.832 176.785 176.000 -0.079 0.000 1.005 26 Q CA 2.782 58.516 55.803 -0.115 0.000 0.866 26 Q CB 0.426 29.142 28.738 -0.037 0.000 0.938 26 Q HN -0.068 7.892 8.270 -0.224 0.175 0.414 27 E N -3.680 116.481 120.200 -0.064 0.000 2.316 27 E HA 0.203 4.532 4.350 -0.036 0.000 0.258 27 E C -0.799 175.770 176.600 -0.051 0.000 0.952 27 E CA -1.809 54.567 56.400 -0.040 0.000 0.818 27 E CB 2.338 32.031 29.700 -0.010 0.000 1.260 27 E HN 0.189 8.978 8.360 -0.073 -0.473 0.416 28 G N -1.265 107.518 108.800 -0.029 0.000 2.368 28 G HA2 -0.317 3.629 3.960 -0.022 0.000 0.247 28 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.247 28 G C -0.829 174.056 174.900 -0.025 0.000 0.855 28 G CA 0.854 45.942 45.100 -0.021 0.000 0.943 28 G HN 0.096 8.374 8.290 -0.020 0.000 0.374 29 R N -0.957 119.531 120.500 -0.021 0.000 1.884 29 R HA -0.303 4.039 4.340 0.003 0.000 0.377 29 R C -0.311 175.955 176.300 -0.056 0.000 1.211 29 R CA 0.514 56.609 56.100 -0.009 0.000 1.026 29 R CB -0.653 29.662 30.300 0.025 0.000 3.052 29 R HN 0.129 8.389 8.270 -0.017 0.000 0.489 30 K N 3.783 124.132 120.400 -0.084 0.000 2.686 30 K HA -0.165 4.010 4.320 -0.392 -0.091 0.244 30 K C -1.180 175.392 176.600 -0.046 0.000 1.262 30 K CA 0.661 56.810 56.287 -0.229 0.000 1.199 30 K CB -1.413 30.920 32.500 -0.278 0.000 1.428 30 K HN 0.486 8.715 8.250 -0.036 0.000 0.247 31 D N 0.347 120.761 120.400 0.022 0.000 2.061 31 D HA 0.020 4.939 4.640 0.465 0.000 0.314 31 D C -1.844 174.613 176.300 0.261 0.000 1.237 31 D CA 0.759 54.929 54.000 0.284 0.000 1.206 31 D CB 1.761 42.761 40.800 0.332 0.000 1.911 31 D HN 0.052 8.311 8.370 -0.052 0.080 0.481 32 S N -0.010 115.777 115.700 0.146 0.000 2.545 32 S HA 0.082 4.897 4.470 0.227 -0.210 0.275 32 S C 0.063 174.705 174.600 0.071 0.000 1.299 32 S CA -0.643 57.643 58.200 0.144 0.000 1.048 32 S CB 0.869 64.134 63.200 0.108 0.000 0.938 32 S HN -0.285 8.091 8.310 0.110 0.000 0.496 33 L N 4.935 126.238 121.223 0.135 0.000 2.281 33 L HA 0.194 4.753 4.340 0.069 -0.177 0.285 33 L C 0.031 176.988 176.870 0.145 0.000 1.074 33 L CA -0.856 54.073 54.840 0.149 0.000 0.817 33 L CB -1.211 41.056 42.059 0.346 0.000 1.168 33 L HN 0.515 8.771 8.230 0.216 0.104 0.434 34 S N 3.326 119.088 115.700 0.103 0.000 2.661 34 S HA 0.350 5.036 4.470 0.078 -0.170 0.265 34 S C 1.446 176.128 174.600 0.137 0.000 1.225 34 S CA -1.341 56.914 58.200 0.092 0.000 0.986 34 S CB 1.451 64.685 63.200 0.056 0.000 1.008 34 S HN 0.631 9.407 8.310 0.076 -0.421 0.565 35 V N 2.385 122.365 119.914 0.109 0.000 2.231 35 V HA -0.473 3.755 4.120 0.180 0.000 0.248 35 V C 1.380 177.560 176.094 0.142 0.000 1.054 35 V CA 5.305 67.686 62.300 0.134 0.000 1.015 35 V CB -0.034 31.838 31.823 0.081 0.000 0.638 35 V HN 0.727 8.962 8.190 0.074 0.000 0.444 36 N N -2.183 116.569 118.700 0.087 0.000 2.025 36 N HA -0.434 4.335 4.740 0.048 0.000 0.194 36 N C 1.558 177.105 175.510 0.061 0.000 1.044 36 N CA 3.405 56.491 53.050 0.060 0.000 0.851 36 N CB -0.259 38.253 38.487 0.042 0.000 1.036 36 N HN 0.134 8.557 8.380 0.072 0.000 0.422 37 E N 0.487 120.736 120.200 0.082 0.000 2.113 37 E HA -0.482 3.931 4.350 0.105 0.000 0.210 37 E C 2.301 178.939 176.600 0.064 0.000 1.040 37 E CA 3.235 59.692 56.400 0.095 0.000 0.847 37 E CB -0.058 29.700 29.700 0.096 0.000 0.755 37 E HN 0.080 8.852 8.360 0.072 -0.369 0.459 38 F N -1.139 118.817 119.950 0.010 0.000 2.075 38 F HA -0.304 4.256 4.527 0.054 0.000 0.297 38 F C 2.027 177.791 175.800 -0.060 0.000 1.113 38 F CA 2.604 60.612 58.000 0.014 0.000 1.218 38 F CB 0.260 39.290 39.000 0.051 0.000 0.984 38 F HN 0.244 8.520 8.300 0.274 0.189 0.472 39 K N -0.320 119.975 120.400 -0.175 0.000 2.113 39 K HA -0.456 3.666 4.320 -0.331 0.000 0.208 39 K C 2.448 178.893 176.600 -0.259 0.000 1.047 39 K CA 3.511 59.666 56.287 -0.220 0.000 0.928 39 K CB -0.236 32.230 32.500 -0.056 0.000 0.716 39 K HN 0.171 8.392 8.250 0.053 0.062 0.446 40 E N -0.507 119.572 120.200 -0.201 0.000 2.130 40 E HA -0.408 3.894 4.350 -0.079 0.000 0.196 40 E C 1.933 178.267 176.600 -0.443 0.000 0.998 40 E CA 3.025 59.323 56.400 -0.170 0.000 0.806 40 E CB -0.214 29.517 29.700 0.051 0.000 0.738 40 E HN 0.226 8.507 8.360 -0.122 0.005 0.459 41 L N -1.062 119.671 121.223 -0.817 0.000 1.994 41 L HA -0.213 3.243 4.340 -1.474 0.000 0.208 41 L C 1.274 177.855 176.870 -0.481 0.000 1.071 41 L CA 3.753 58.017 54.840 -0.960 0.000 0.745 41 L CB -0.677 40.903 42.059 -0.800 0.000 0.892 41 L HN -0.147 7.512 8.230 -0.719 0.140 0.431 42 V N -4.445 115.202 119.914 -0.445 0.000 2.270 42 V HA -0.348 3.620 4.120 -0.254 0.000 0.245 42 V C 2.433 178.418 176.094 -0.181 0.000 1.043 42 V CA 4.019 66.143 62.300 -0.293 0.000 1.014 42 V CB -1.391 30.248 31.823 -0.306 0.000 0.645 42 V HN -0.769 7.087 8.190 -0.556 0.000 0.447 43 T N 2.190 116.643 114.554 -0.168 0.000 2.635 43 T HA -0.408 3.899 4.350 -0.072 0.000 0.267 43 T C 1.531 176.199 174.700 -0.053 0.000 1.040 43 T CA 4.122 66.168 62.100 -0.091 0.000 1.156 43 T CB -0.304 68.518 68.868 -0.076 0.000 0.863 43 T HN -0.041 8.066 8.240 -0.222 0.000 0.430 44 Q N -0.014 119.759 119.800 -0.045 0.000 1.994 44 Q HA -0.170 4.191 4.340 0.035 0.000 0.198 44 Q C 1.893 177.908 176.000 0.024 0.000 0.976 44 Q CA 2.489 58.310 55.803 0.030 0.000 0.828 44 Q CB 0.730 29.556 28.738 0.146 0.000 0.894 44 Q HN -0.127 7.972 8.270 -0.100 0.111 0.432 45 Q N -5.506 114.294 119.800 -0.000 0.000 2.217 45 Q HA 0.096 4.463 4.340 0.045 0.000 0.217 45 Q C 0.169 176.162 176.000 -0.011 0.000 0.844 45 Q CA -0.005 55.812 55.803 0.024 0.000 0.957 45 Q CB 1.952 30.735 28.738 0.076 0.000 1.127 45 Q HN -0.089 8.146 8.270 -0.058 0.000 0.503 46 L N 0.758 121.951 121.223 -0.051 0.000 2.960 46 L HA 0.475 4.789 4.340 -0.044 0.000 0.274 46 L C -2.337 174.505 176.870 -0.045 0.000 1.327 46 L CA -2.623 52.179 54.840 -0.062 0.000 0.860 46 L CB 1.066 43.055 42.059 -0.116 0.000 1.239 46 L HN -0.477 7.710 8.230 -0.072 0.000 0.551 47 P HA -0.153 4.265 4.420 -0.003 0.000 0.215 47 P C 0.477 177.811 177.300 0.057 0.000 1.157 47 P CA 2.068 65.179 63.100 0.018 0.000 0.859 47 P CB 0.228 31.948 31.700 0.033 0.000 0.786 48 H N -1.533 117.523 119.070 -0.024 0.000 2.343 48 H HA -0.180 4.365 4.556 -0.019 0.000 0.303 48 H C 2.169 177.482 175.328 -0.026 0.000 1.068 48 H CA 2.026 58.062 56.048 -0.021 0.000 1.359 48 H CB 0.080 29.834 29.762 -0.014 0.000 1.402 48 H HN 0.091 8.443 8.280 0.122 0.000 0.515 49 L N -0.745 120.300 121.223 -0.296 0.000 1.944 49 L HA -0.252 3.737 4.340 -0.585 0.000 0.218 49 L C -0.159 176.588 176.870 -0.204 0.000 1.075 49 L CA 2.853 57.484 54.840 -0.349 0.000 0.767 49 L CB 0.351 42.275 42.059 -0.225 0.000 0.890 49 L HN 0.067 8.193 8.230 -0.173 0.000 0.434 50 L N -5.203 115.942 121.223 -0.131 0.000 2.504 50 L HA 0.218 4.508 4.340 -0.082 0.000 0.249 50 L C -1.540 175.294 176.870 -0.060 0.000 1.120 50 L CA -1.583 53.203 54.840 -0.090 0.000 0.997 50 L CB -0.784 41.219 42.059 -0.092 0.000 1.349 50 L HN -0.375 7.780 8.230 -0.125 0.000 0.439 51 K N 2.389 122.769 120.400 -0.033 0.000 2.081 51 K HA -0.107 4.303 4.320 -0.009 -0.095 0.230 51 K C -0.634 175.958 176.600 -0.013 0.000 1.199 51 K CA 0.349 56.632 56.287 -0.007 0.000 1.130 51 K CB -1.268 31.249 32.500 0.029 0.000 1.386 51 K HN 0.224 8.452 8.250 -0.037 0.000 0.280 52 D N 3.184 123.569 120.400 -0.024 0.000 2.926 52 D HA -0.070 4.560 4.640 -0.016 0.000 0.234 52 D C -0.623 175.656 176.300 -0.033 0.000 1.434 52 D CA 0.525 54.511 54.000 -0.023 0.000 0.951 52 D CB 0.913 41.702 40.800 -0.019 0.000 1.500 52 D HN -0.004 8.271 8.370 -0.035 0.074 0.558 53 V N 0.515 120.409 119.914 -0.034 0.000 3.563 53 V HA 0.291 4.376 4.120 -0.058 0.000 0.299 53 V C -0.481 175.598 176.094 -0.025 0.000 1.290 53 V CA -0.553 61.722 62.300 -0.042 0.000 1.201 53 V CB -0.647 31.148 31.823 -0.046 0.000 1.045 53 V HN -0.151 8.024 8.190 -0.026 0.000 0.425 54 G N 2.217 111.008 108.800 -0.016 0.000 2.695 54 G HA2 0.026 3.982 3.960 -0.007 0.000 0.219 54 G HA3 0.026 3.985 3.960 -0.006 -0.003 0.219 54 G C -0.016 174.883 174.900 -0.002 0.000 1.295 54 G CA 0.760 45.856 45.100 -0.008 0.000 0.882 54 G HN 0.415 8.949 8.290 -0.016 -0.253 0.570 55 S N 3.822 119.522 115.700 0.000 0.000 3.811 55 S HA 0.120 4.688 4.470 0.010 -0.092 0.205 55 S C 0.689 175.300 174.600 0.018 0.000 1.445 55 S CA -2.259 55.945 58.200 0.007 0.000 1.097 55 S CB -1.853 61.349 63.200 0.003 0.000 1.350 55 S HN 0.161 8.972 8.310 -0.004 -0.504 0.471 56 L N 4.598 125.837 121.223 0.026 0.000 2.201 56 L HA -0.183 4.196 4.340 0.064 0.000 0.212 56 L C 0.329 177.253 176.870 0.090 0.000 1.105 56 L CA 2.903 57.779 54.840 0.061 0.000 0.775 56 L CB -0.330 41.754 42.059 0.042 0.000 0.913 56 L HN 0.173 8.329 8.230 0.017 0.085 0.440 57 D N -1.823 118.611 120.400 0.056 0.000 2.116 57 D HA -0.476 4.194 4.640 0.050 0.000 0.193 57 D C 1.639 177.955 176.300 0.026 0.000 0.998 57 D CA 3.538 57.562 54.000 0.041 0.000 0.836 57 D CB -1.218 39.596 40.800 0.025 0.000 0.951 57 D HN 0.146 8.509 8.370 0.039 0.030 0.449 58 E N 0.876 121.088 120.200 0.020 0.000 2.038 58 E HA -0.465 3.885 4.350 -0.000 0.000 0.195 58 E C 2.497 179.100 176.600 0.006 0.000 1.000 58 E CA 3.199 59.603 56.400 0.007 0.000 0.803 58 E CB -0.147 29.555 29.700 0.003 0.000 0.750 58 E HN -0.676 7.696 8.360 0.020 0.000 0.448 59 K N -1.037 119.382 120.400 0.032 0.000 2.020 59 K HA -0.370 3.954 4.320 0.007 0.000 0.212 59 K C 2.277 178.872 176.600 -0.007 0.000 1.050 59 K CA 3.219 59.532 56.287 0.043 0.000 0.929 59 K CB -0.491 32.093 32.500 0.140 0.000 0.714 59 K HN -0.799 7.478 8.250 0.045 0.000 0.443 60 M N -0.427 119.180 119.600 0.010 0.000 2.082 60 M HA -0.468 3.825 4.480 -0.311 0.000 0.258 60 M C 1.738 177.973 176.300 -0.107 0.000 1.071 60 M CA 3.150 58.385 55.300 -0.109 0.000 1.103 60 M CB -0.405 32.187 32.600 -0.015 0.000 1.307 60 M HN 0.290 8.522 8.290 0.086 0.109 0.409 61 K N -2.039 118.331 120.400 -0.052 0.000 2.063 61 K HA -0.345 3.947 4.320 -0.048 0.000 0.208 61 K C 2.646 179.213 176.600 -0.054 0.000 1.048 61 K CA 3.267 59.526 56.287 -0.045 0.000 0.928 61 K CB -0.225 32.261 32.500 -0.024 0.000 0.713 61 K HN 0.318 8.553 8.250 -0.025 0.000 0.442 62 S N -0.341 115.327 115.700 -0.054 0.000 2.399 62 S HA -0.271 4.171 4.470 -0.046 0.000 0.231 62 S C 1.704 176.255 174.600 -0.081 0.000 1.022 62 S CA 3.556 61.722 58.200 -0.057 0.000 0.983 62 S CB -0.184 62.986 63.200 -0.048 0.000 0.803 62 S HN -0.063 8.149 8.310 -0.044 0.071 0.480 63 L N 0.741 121.891 121.223 -0.122 0.000 2.116 63 L HA -0.148 4.108 4.340 -0.140 0.000 0.200 63 L C 1.047 177.838 176.870 -0.131 0.000 1.084 63 L CA 2.319 57.060 54.840 -0.164 0.000 0.766 63 L CB 0.473 42.350 42.059 -0.303 0.000 0.930 63 L HN 0.226 8.252 8.230 -0.130 0.127 0.453 64 D N -0.958 119.355 120.400 -0.144 0.000 2.600 64 D HA -0.038 4.555 4.640 -0.078 0.000 0.226 64 D C 1.759 178.026 176.300 -0.055 0.000 1.119 64 D CA -0.942 53.001 54.000 -0.095 0.000 1.051 64 D CB -1.196 39.541 40.800 -0.106 0.000 1.106 64 D HN 0.161 8.319 8.370 -0.178 0.105 0.491 65 V N 3.121 123.012 119.914 -0.039 0.000 2.370 65 V HA -0.344 3.759 4.120 -0.029 0.000 0.252 65 V C 0.676 176.761 176.094 -0.015 0.000 1.068 65 V CA 2.995 65.281 62.300 -0.024 0.000 1.061 65 V CB -0.733 31.081 31.823 -0.014 0.000 0.656 65 V HN 0.208 8.318 8.190 -0.043 0.054 0.455 66 N N -3.269 115.425 118.700 -0.010 0.000 2.467 66 N HA -0.114 4.624 4.740 -0.002 0.000 0.184 66 N C -0.504 175.003 175.510 -0.006 0.000 1.106 66 N CA -0.458 52.590 53.050 -0.003 0.000 0.892 66 N CB -0.207 38.283 38.487 0.005 0.000 0.969 66 N HN -0.282 8.065 8.380 -0.010 0.026 0.454 67 Q N -1.892 117.899 119.800 -0.014 0.000 2.439 67 Q HA -0.312 4.191 4.340 -0.025 -0.178 0.325 67 Q C -0.411 175.585 176.000 -0.006 0.000 1.372 67 Q CA 0.814 56.608 55.803 -0.015 0.000 0.909 67 Q CB -1.440 27.290 28.738 -0.013 0.000 1.167 67 Q HN -0.030 8.089 8.270 -0.022 0.138 0.418 68 D N -2.456 117.943 120.400 -0.002 0.000 2.348 68 D HA -0.049 4.595 4.640 0.007 0.000 0.211 68 D C 0.216 176.520 176.300 0.008 0.000 0.998 68 D CA -0.360 53.644 54.000 0.007 0.000 0.873 68 D CB 0.126 40.934 40.800 0.014 0.000 0.925 68 D HN -0.122 8.650 8.370 -0.007 -0.406 0.524 69 S N -2.174 113.526 115.700 0.000 0.000 3.586 69 S HA -0.383 4.083 4.470 -0.007 0.000 0.309 69 S C -1.945 172.666 174.600 0.018 0.000 1.195 69 S CA 2.155 60.358 58.200 0.005 0.000 0.895 69 S CB -2.105 61.102 63.200 0.013 0.000 0.983 69 S HN 0.298 8.994 8.310 -0.011 -0.393 0.563 70 E N -0.794 119.417 120.200 0.018 0.000 2.244 70 E HA 0.363 4.887 4.350 0.053 -0.142 0.260 70 E C -1.184 175.439 176.600 0.037 0.000 0.884 70 E CA -1.244 55.181 56.400 0.041 0.000 0.777 70 E CB 3.115 32.847 29.700 0.053 0.000 1.197 70 E HN 0.047 8.898 8.360 0.009 -0.486 0.416 71 L N 5.889 127.138 121.223 0.044 0.000 2.401 71 L HA 0.126 4.590 4.340 0.024 -0.110 0.283 71 L C -0.098 176.893 176.870 0.202 0.000 1.151 71 L CA -1.525 53.356 54.840 0.069 0.000 0.942 71 L CB -2.454 39.608 42.059 0.004 0.000 1.283 71 L HN 0.992 9.153 8.230 0.064 0.108 0.442 72 K N 3.869 124.381 120.400 0.187 0.000 2.402 72 K HA -0.218 4.338 4.320 0.267 -0.076 0.265 72 K C 0.944 177.767 176.600 0.371 0.000 0.978 72 K CA 1.079 57.520 56.287 0.257 0.000 0.913 72 K CB 0.388 33.005 32.500 0.196 0.000 0.954 72 K HN 0.706 9.497 8.250 0.132 -0.462 0.511 73 F N 2.942 123.035 119.950 0.239 0.000 2.048 73 F HA -0.529 3.969 4.527 -0.048 0.000 0.296 73 F C 1.857 177.719 175.800 0.103 0.000 1.109 73 F CA 5.183 63.230 58.000 0.077 0.000 1.214 73 F CB 0.185 39.199 39.000 0.024 0.000 0.963 73 F HN 0.771 9.858 8.300 0.542 -0.462 0.491 74 N N -3.209 115.784 118.700 0.488 0.000 2.244 74 N HA -0.332 4.718 4.740 0.517 0.000 0.183 74 N C 2.015 177.746 175.510 0.369 0.000 1.016 74 N CA 3.043 56.341 53.050 0.414 0.000 0.866 74 N CB -0.193 38.432 38.487 0.230 0.000 0.980 74 N HN 0.388 9.012 8.380 0.407 0.000 0.430 75 E N 0.541 120.896 120.200 0.258 0.000 2.028 75 E HA -0.348 4.064 4.350 0.104 0.000 0.190 75 E C 2.255 178.921 176.600 0.110 0.000 0.984 75 E CA 2.752 59.237 56.400 0.143 0.000 0.800 75 E CB -0.011 29.743 29.700 0.089 0.000 0.758 75 E HN -0.343 8.031 8.360 0.272 0.149 0.448 76 Y N 1.878 122.215 120.300 0.063 0.000 2.069 76 Y HA -0.474 4.074 4.550 -0.005 0.000 0.278 76 Y C 1.365 177.305 175.900 0.065 0.000 1.175 76 Y CA 3.106 61.255 58.100 0.081 0.000 1.134 76 Y CB 0.001 38.593 38.460 0.220 0.000 0.965 76 Y HN 0.167 8.553 8.280 0.356 0.107 0.498 77 W N -2.189 119.144 121.300 0.055 0.000 2.292 77 W HA -0.571 4.047 4.660 -0.071 0.000 0.304 77 W C 1.669 178.125 176.519 -0.105 0.000 1.228 77 W CA 3.276 60.598 57.345 -0.039 0.000 1.241 77 W CB -0.308 29.183 29.460 0.051 0.000 1.142 77 W HN 0.490 8.857 8.180 0.490 0.106 0.520 78 R N -1.399 118.831 120.500 -0.451 0.000 2.159 78 R HA -0.536 3.464 4.340 -0.568 0.000 0.252 78 R C 2.565 178.560 176.300 -0.508 0.000 1.144 78 R CA 3.025 58.836 56.100 -0.483 0.000 0.961 78 R CB -0.736 29.424 30.300 -0.234 0.000 0.877 78 R HN -0.507 7.556 8.270 -0.118 0.136 0.444 79 L N -0.097 120.870 121.223 -0.427 0.000 2.021 79 L HA -0.344 3.854 4.340 -0.237 0.000 0.215 79 L C 1.276 177.904 176.870 -0.402 0.000 1.074 79 L CA 3.184 57.817 54.840 -0.345 0.000 0.760 79 L CB -0.185 41.683 42.059 -0.319 0.000 0.889 79 L HN 0.013 7.893 8.230 -0.418 0.099 0.433 80 I N -3.022 117.221 120.570 -0.545 0.000 2.454 80 I HA -0.535 3.459 4.170 -0.294 0.000 0.254 80 I C 1.262 177.080 176.117 -0.497 0.000 1.156 80 I CA 3.360 64.375 61.300 -0.476 0.000 1.433 80 I CB -0.581 37.157 38.000 -0.437 0.000 1.082 80 I HN 0.333 7.979 8.210 -0.682 0.154 0.432 81 G N -1.157 107.267 108.800 -0.626 0.000 2.394 81 G HA2 -0.234 3.511 3.960 -0.358 0.000 0.215 81 G HA3 -0.234 3.462 3.960 -0.440 0.000 0.215 81 G C 0.904 175.651 174.900 -0.255 0.000 1.165 81 G CA 2.183 47.028 45.100 -0.426 0.000 0.784 81 G HN 0.388 8.061 8.290 -0.766 0.158 0.535 82 E N 2.666 122.717 120.200 -0.248 0.000 2.150 82 E HA -0.248 4.017 4.350 -0.141 0.000 0.193 82 E C 2.284 178.792 176.600 -0.152 0.000 0.985 82 E CA 2.497 58.795 56.400 -0.170 0.000 0.814 82 E CB -0.423 29.184 29.700 -0.156 0.000 0.752 82 E HN -0.612 7.461 8.360 -0.310 0.100 0.466 83 L N -0.454 120.664 121.223 -0.175 0.000 1.961 83 L HA -0.337 3.920 4.340 -0.138 0.000 0.210 83 L C 2.000 178.799 176.870 -0.118 0.000 1.072 83 L CA 3.301 58.053 54.840 -0.146 0.000 0.749 83 L CB -0.864 41.107 42.059 -0.147 0.000 0.889 83 L HN 0.576 8.566 8.230 -0.219 0.109 0.432 84 A N -2.868 119.881 122.820 -0.118 0.000 2.024 84 A HA -0.319 3.970 4.320 -0.052 0.000 0.220 84 A C 1.664 179.209 177.584 -0.064 0.000 1.164 84 A CA 2.834 54.827 52.037 -0.075 0.000 0.643 84 A CB -0.904 18.057 19.000 -0.065 0.000 0.806 84 A HN 0.180 8.120 8.150 -0.159 0.115 0.451 85 K N -1.659 118.691 120.400 -0.083 0.000 1.995 85 K HA -0.211 4.080 4.320 -0.049 0.000 0.207 85 K C 2.097 178.659 176.600 -0.063 0.000 1.041 85 K CA 2.690 58.938 56.287 -0.066 0.000 0.942 85 K CB 0.118 32.572 32.500 -0.078 0.000 0.731 85 K HN -0.122 7.933 8.250 -0.112 0.127 0.439 86 E N -0.238 119.915 120.200 -0.080 0.000 2.108 86 E HA -0.365 3.944 4.350 -0.068 0.000 0.203 86 E C 2.512 179.066 176.600 -0.077 0.000 1.022 86 E CA 3.330 59.681 56.400 -0.082 0.000 0.823 86 E CB -0.294 29.341 29.700 -0.107 0.000 0.744 86 E HN 0.091 8.279 8.360 -0.094 0.117 0.456 87 I N -1.214 119.307 120.570 -0.080 0.000 2.315 87 I HA -0.455 3.665 4.170 -0.082 0.000 0.251 87 I C 0.584 176.685 176.117 -0.027 0.000 1.125 87 I CA 3.273 64.537 61.300 -0.061 0.000 1.392 87 I CB 0.106 38.076 38.000 -0.050 0.000 1.065 87 I HN 0.059 8.216 8.210 -0.088 0.000 0.424 88 R N -2.051 118.434 120.500 -0.025 0.000 2.064 88 R HA -0.127 4.210 4.340 -0.004 0.000 0.221 88 R C 1.511 177.803 176.300 -0.014 0.000 1.136 88 R CA 1.724 57.816 56.100 -0.013 0.000 0.980 88 R CB 0.241 30.534 30.300 -0.011 0.000 0.876 88 R HN -0.261 7.855 8.270 -0.035 0.133 0.437 89 K N -0.108 120.278 120.400 -0.023 0.000 2.209 89 K HA -0.205 4.233 4.320 -0.016 -0.128 0.204 89 K C 1.741 178.330 176.600 -0.018 0.000 1.048 89 K CA 2.370 58.644 56.287 -0.022 0.000 0.940 89 K CB 0.114 32.595 32.500 -0.032 0.000 0.729 89 K HN 0.078 8.198 8.250 -0.031 0.112 0.451 90 K N -1.277 119.111 120.400 -0.019 0.000 2.023 90 K HA -0.358 3.992 4.320 -0.045 -0.056 0.227 90 K C 1.516 178.104 176.600 -0.020 0.000 1.054 90 K CA 3.398 59.669 56.287 -0.027 0.000 0.977 90 K CB -0.106 32.385 32.500 -0.015 0.000 0.733 90 K HN -0.037 8.131 8.250 -0.024 0.067 0.451 91 K N -4.087 116.309 120.400 -0.008 0.000 3.239 91 K HA 0.205 4.518 4.320 -0.012 0.000 0.204 91 K C -1.457 175.141 176.600 -0.004 0.000 1.126 91 K CA -1.308 54.975 56.287 -0.007 0.000 0.948 91 K CB 0.511 33.009 32.500 -0.003 0.000 0.818 91 K HN -0.697 7.553 8.250 -0.001 0.000 0.480 92 D N 2.957 123.354 120.400 -0.006 0.000 2.619 92 D HA -0.172 4.467 4.640 -0.001 0.000 0.238 92 D C -0.496 175.801 176.300 -0.005 0.000 1.158 92 D CA 2.296 56.294 54.000 -0.004 0.000 1.251 92 D CB -1.443 39.353 40.800 -0.006 0.000 1.134 92 D HN 0.360 8.622 8.370 -0.009 0.104 0.487 93 L N 0.524 121.745 121.223 -0.003 0.000 1.326 93 L HA 0.014 4.352 4.340 -0.004 0.000 0.115 93 L C -0.669 176.200 176.870 -0.002 0.000 1.379 93 L CA 1.927 56.765 54.840 -0.004 0.000 1.199 93 L CB 1.131 43.187 42.059 -0.006 0.000 2.485 93 L HN -0.005 8.175 8.230 -0.002 0.049 0.472 94 K N -2.000 118.399 120.400 -0.002 0.000 2.380 94 K HA 0.314 4.633 4.320 -0.001 0.000 0.200 94 K C -0.790 175.811 176.600 0.002 0.000 1.201 94 K CA 0.558 56.844 56.287 -0.000 0.000 0.916 94 K CB 3.046 35.545 32.500 -0.001 0.000 1.187 94 K HN 0.090 8.339 8.250 -0.002 0.000 0.498 95 I N -0.663 119.909 120.570 0.003 0.000 2.497 95 I HA 0.316 4.490 4.170 0.006 0.000 0.284 95 I C -2.128 173.994 176.117 0.010 0.000 1.060 95 I CA -0.093 61.212 61.300 0.007 0.000 1.071 95 I CB 1.278 39.284 38.000 0.010 0.000 1.216 95 I HN 0.139 8.253 8.210 0.002 0.097 0.442 96 R N 4.972 125.478 120.500 0.010 0.000 2.585 96 R HA 0.042 4.385 4.340 0.005 0.000 0.037 96 R C -1.753 174.552 176.300 0.008 0.000 0.813 96 R CA 0.748 56.852 56.100 0.008 0.000 3.081 96 R CB 2.156 32.460 30.300 0.007 0.000 1.138 96 R HN 0.651 8.927 8.270 0.011 0.000 0.530 97 K N 0.100 120.507 120.400 0.012 0.000 3.002 97 K HA 0.175 4.508 4.320 0.022 0.000 0.357 97 K C -1.302 175.313 176.600 0.024 0.000 1.293 97 K CA 0.167 56.466 56.287 0.020 0.000 1.032 97 K CB 0.083 32.594 32.500 0.020 0.000 1.294 97 K HN -0.296 7.960 8.250 0.011 0.000 0.432 98 K N 0.000 120.419 120.400 0.032 0.000 2.780 98 K HA 0.000 4.336 4.320 0.026 0.000 0.191 98 K CA 0.000 56.309 56.287 0.037 0.000 0.838 98 K CB 0.000 32.516 32.500 0.027 0.000 1.064 98 K HN 0.000 8.270 8.250 0.033 0.000 0.543