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 1yus_18_B 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 A N 1.334 124.150 122.820 -0.007 0.000 2.363 2 A HA 0.179 4.492 4.320 -0.011 0.000 0.270 2 A C -0.870 176.707 177.584 -0.012 0.000 1.121 2 A CA -0.281 51.750 52.037 -0.010 0.000 0.800 2 A CB 0.628 19.621 19.000 -0.011 0.000 1.052 2 A HN 0.097 8.243 8.150 -0.006 0.000 0.493 3 A N 3.956 126.768 122.820 -0.014 0.000 3.074 3 A HA 0.074 4.386 4.320 -0.013 0.000 0.251 3 A C -1.193 176.382 177.584 -0.014 0.000 1.695 3 A CA 0.277 52.306 52.037 -0.013 0.000 1.343 3 A CB -1.609 17.384 19.000 -0.010 0.000 1.078 3 A HN 0.544 8.685 8.150 -0.015 0.000 0.644 4 E N 0.311 120.503 120.200 -0.015 0.000 3.990 4 E HA 0.126 4.468 4.350 -0.015 0.000 0.246 4 E C -2.430 174.161 176.600 -0.015 0.000 1.179 4 E CA -2.765 53.625 56.400 -0.016 0.000 1.287 4 E CB -0.665 29.023 29.700 -0.020 0.000 1.241 4 E HN -0.188 8.142 8.360 -0.014 0.022 0.406 5 P HA -0.109 4.424 4.420 -0.010 -0.119 0.221 5 P C -0.593 176.700 177.300 -0.011 0.000 1.287 5 P CA -0.108 62.985 63.100 -0.011 0.000 1.317 5 P CB -0.685 31.009 31.700 -0.009 0.000 1.721 6 L N -0.418 120.797 121.223 -0.012 0.000 2.490 6 L HA 0.310 4.642 4.340 -0.013 0.000 0.245 6 L C -0.356 176.509 176.870 -0.007 0.000 1.185 6 L CA -0.819 54.014 54.840 -0.012 0.000 0.813 6 L CB 0.564 42.615 42.059 -0.015 0.000 1.233 6 L HN -0.466 7.822 8.230 -0.013 -0.066 0.489 7 T N -2.325 112.227 114.554 -0.004 0.000 2.930 7 T HA 0.280 4.630 4.350 0.000 0.000 0.290 7 T C 0.705 175.409 174.700 0.006 0.000 1.052 7 T CA -1.364 60.736 62.100 0.000 0.000 1.017 7 T CB 3.420 72.289 68.868 0.001 0.000 1.137 7 T HN -0.191 8.046 8.240 -0.006 0.000 0.511 8 E N 2.344 122.551 120.200 0.010 0.000 2.136 8 E HA -0.418 3.941 4.350 0.016 0.000 0.202 8 E C 2.285 178.902 176.600 0.029 0.000 1.019 8 E CA 4.065 60.476 56.400 0.018 0.000 0.819 8 E CB -0.644 29.067 29.700 0.018 0.000 0.739 8 E HN 0.639 9.004 8.360 0.008 0.000 0.458 9 L N -2.730 118.510 121.223 0.027 0.000 2.012 9 L HA -0.273 4.098 4.340 0.053 0.000 0.210 9 L C 2.709 179.603 176.870 0.039 0.000 1.073 9 L CA 3.262 58.125 54.840 0.037 0.000 0.748 9 L CB -1.170 40.903 42.059 0.023 0.000 0.891 9 L HN -0.039 8.181 8.230 0.019 0.022 0.431 10 E N -1.061 119.149 120.200 0.018 0.000 2.028 10 E HA -0.346 4.006 4.350 0.003 0.000 0.191 10 E C 2.414 179.030 176.600 0.026 0.000 0.988 10 E CA 2.890 59.295 56.400 0.009 0.000 0.799 10 E CB -0.117 29.575 29.700 -0.012 0.000 0.755 10 E HN -0.466 7.811 8.360 0.011 0.089 0.447 11 E N -0.677 119.536 120.200 0.021 0.000 2.114 11 E HA -0.342 4.013 4.350 0.008 0.000 0.199 11 E C 2.195 178.820 176.600 0.042 0.000 1.008 11 E CA 2.919 59.331 56.400 0.020 0.000 0.810 11 E CB -0.462 29.245 29.700 0.012 0.000 0.739 11 E HN -0.058 8.310 8.360 0.014 0.000 0.456 12 S N -0.803 114.936 115.700 0.066 0.000 2.359 12 S HA -0.285 4.219 4.470 0.056 0.000 0.224 12 S C 2.238 176.929 174.600 0.152 0.000 1.035 12 S CA 3.809 62.065 58.200 0.093 0.000 1.018 12 S CB -0.241 63.029 63.200 0.117 0.000 0.876 12 S HN -0.152 8.178 8.310 0.063 0.018 0.448 13 I N 1.416 122.118 120.570 0.221 0.000 2.179 13 I HA -0.570 4.017 4.170 0.695 0.000 0.242 13 I C 1.371 177.584 176.117 0.161 0.000 1.088 13 I CA 4.082 65.583 61.300 0.335 0.000 1.357 13 I CB -0.215 37.872 38.000 0.145 0.000 1.051 13 I HN -0.022 8.163 8.210 0.154 0.118 0.409 14 E N -0.363 119.871 120.200 0.057 0.000 2.049 14 E HA -0.501 3.835 4.350 -0.023 0.000 0.198 14 E C 2.651 179.256 176.600 0.007 0.000 1.007 14 E CA 3.675 60.078 56.400 0.004 0.000 0.809 14 E CB -0.501 29.190 29.700 -0.014 0.000 0.749 14 E HN -0.091 8.236 8.360 0.051 0.063 0.450 15 T N 1.801 116.365 114.554 0.017 0.000 2.635 15 T HA -0.320 4.026 4.350 -0.006 0.000 0.267 15 T C 1.935 176.645 174.700 0.018 0.000 1.040 15 T CA 4.720 66.824 62.100 0.008 0.000 1.156 15 T CB -0.312 68.559 68.868 0.005 0.000 0.863 15 T HN 0.312 8.569 8.240 0.028 0.000 0.430 16 V N 1.249 121.172 119.914 0.015 0.000 2.255 16 V HA -0.431 3.694 4.120 0.008 0.000 0.247 16 V C 1.982 178.063 176.094 -0.022 0.000 1.051 16 V CA 4.515 66.797 62.300 -0.030 0.000 1.018 16 V CB -0.678 31.023 31.823 -0.205 0.000 0.641 16 V HN -0.158 8.055 8.190 0.038 0.000 0.445 17 V N -3.932 115.968 119.914 -0.024 0.000 2.407 17 V HA -0.548 3.558 4.120 -0.023 0.000 0.248 17 V C 2.210 178.403 176.094 0.164 0.000 1.055 17 V CA 3.895 66.208 62.300 0.022 0.000 1.049 17 V CB -0.682 31.088 31.823 -0.089 0.000 0.662 17 V HN 0.382 8.590 8.190 0.030 0.000 0.455 18 T N 2.553 117.143 114.554 0.060 0.000 2.622 18 T HA -0.339 3.955 4.350 -0.094 0.000 0.266 18 T C 2.688 177.470 174.700 0.135 0.000 1.047 18 T CA 4.985 67.091 62.100 0.009 0.000 1.159 18 T CB -0.302 68.534 68.868 -0.054 0.000 0.863 18 T HN 0.318 8.458 8.240 0.022 0.114 0.422 19 T N 4.867 119.519 114.554 0.163 0.000 2.720 19 T HA -0.418 3.995 4.350 0.105 0.000 0.268 19 T C 2.138 177.069 174.700 0.385 0.000 1.037 19 T CA 4.818 67.037 62.100 0.199 0.000 1.144 19 T CB -0.092 68.865 68.868 0.149 0.000 0.864 19 T HN 0.214 8.464 8.240 0.115 0.060 0.444 20 F N 0.423 120.520 119.950 0.245 0.000 2.236 20 F HA -0.282 4.433 4.527 0.313 0.000 0.302 20 F C 1.692 177.803 175.800 0.518 0.000 1.073 20 F CA 1.206 59.422 58.000 0.361 0.000 1.336 20 F CB -1.041 38.217 39.000 0.430 0.000 1.040 20 F HN 0.293 9.020 8.300 0.712 0.000 0.507 21 F N -2.729 117.465 119.950 0.408 0.000 2.558 21 F HA -0.132 4.653 4.527 0.430 0.000 0.298 21 F C -0.416 175.312 175.800 -0.120 0.000 1.119 21 F CA 1.812 59.976 58.000 0.274 0.000 1.451 21 F CB 1.280 40.378 39.000 0.163 0.000 1.091 21 F HN -0.482 8.008 8.300 0.609 0.175 0.563 22 T N 0.761 115.220 114.554 -0.158 0.000 2.928 22 T HA 0.195 3.811 4.350 -1.223 0.000 0.296 22 T C -1.667 172.571 174.700 -0.770 0.000 1.000 22 T CA -0.337 61.342 62.100 -0.703 0.000 0.989 22 T CB 1.345 70.080 68.868 -0.222 0.000 1.005 22 T HN -0.265 7.878 8.240 0.111 0.163 0.442 23 F N 2.547 122.519 119.950 0.037 0.000 2.741 23 F HA 0.260 4.774 4.527 -0.021 0.000 0.313 23 F C -0.949 174.844 175.800 -0.012 0.000 1.153 23 F CA -2.744 55.251 58.000 -0.008 0.000 0.931 23 F CB 0.497 39.479 39.000 -0.030 0.000 1.335 23 F HN -0.174 7.123 8.300 -1.672 0.000 0.460 24 A N 2.493 125.424 122.820 0.186 0.000 3.048 24 A HA 0.075 4.442 4.320 0.077 0.000 0.264 24 A C -1.001 176.698 177.584 0.193 0.000 1.796 24 A CA 0.519 52.633 52.037 0.128 0.000 1.445 24 A CB -1.634 17.404 19.000 0.062 0.000 1.074 24 A HN 0.342 8.599 8.150 0.180 0.000 0.621 25 R N -0.362 120.335 120.500 0.327 0.000 2.741 25 R HA 0.079 4.500 4.340 0.135 0.000 0.276 25 R C -2.273 174.228 176.300 0.335 0.000 1.028 25 R CA 0.219 56.480 56.100 0.268 0.000 0.865 25 R CB 2.823 33.201 30.300 0.131 0.000 1.268 25 R HN -0.210 8.218 8.270 0.358 0.057 0.475 26 Q N -0.694 119.220 119.800 0.191 0.000 3.007 26 Q HA 0.265 4.781 4.340 0.292 0.000 0.321 26 Q C -1.250 174.803 176.000 0.087 0.000 0.784 26 Q CA -0.123 55.785 55.803 0.176 0.000 0.990 26 Q CB 0.656 29.454 28.738 0.100 0.000 1.493 26 Q HN 0.237 8.568 8.270 0.103 0.000 0.382 27 E N 2.798 123.023 120.200 0.041 0.000 3.351 27 E HA 0.286 4.624 4.350 -0.020 0.000 0.220 27 E C 0.114 176.678 176.600 -0.061 0.000 1.150 27 E CA -1.064 55.312 56.400 -0.040 0.000 1.359 27 E CB -0.299 29.339 29.700 -0.102 0.000 1.365 27 E HN 0.311 8.707 8.360 0.060 0.000 0.434 28 G N 2.294 111.093 108.800 -0.002 0.000 2.582 28 G HA2 -0.442 3.520 3.960 0.003 0.000 0.300 28 G HA3 -0.442 3.496 3.960 -0.037 0.000 0.300 28 G C -1.891 173.008 174.900 -0.002 0.000 1.300 28 G CA 0.798 45.892 45.100 -0.010 0.000 0.959 28 G HN -0.166 8.083 8.290 0.031 0.059 0.548 29 R N -1.108 119.360 120.500 -0.053 0.000 2.604 29 R HA 0.264 4.461 4.340 -0.237 0.000 0.281 29 R C -0.824 175.447 176.300 -0.048 0.000 1.020 29 R CA -1.658 54.394 56.100 -0.080 0.000 0.899 29 R CB 1.440 31.794 30.300 0.090 0.000 1.205 29 R HN -0.121 8.109 8.270 -0.067 0.000 0.450 30 K N 3.756 124.119 120.400 -0.062 0.000 1.991 30 K HA -0.079 4.240 4.320 -0.002 0.000 0.208 30 K C 0.272 176.909 176.600 0.063 0.000 1.038 30 K CA 2.209 58.488 56.287 -0.013 0.000 0.943 30 K CB 0.289 32.762 32.500 -0.044 0.000 0.736 30 K HN 0.658 8.834 8.250 -0.123 0.000 0.440 31 D N -5.246 115.183 120.400 0.048 0.000 2.618 31 D HA 0.196 5.039 4.640 0.339 0.000 0.278 31 D C -0.793 175.559 176.300 0.087 0.000 1.203 31 D CA 0.373 54.446 54.000 0.121 0.000 1.073 31 D CB 3.110 43.894 40.800 -0.028 0.000 1.632 31 D HN 0.196 8.548 8.370 -0.030 0.000 0.473 32 S N -4.059 111.574 115.700 -0.111 0.000 3.642 32 S HA 0.223 4.570 4.470 -0.205 0.000 0.312 32 S C -1.655 172.761 174.600 -0.306 0.000 1.117 32 S CA -1.358 56.670 58.200 -0.287 0.000 1.104 32 S CB 1.884 64.731 63.200 -0.589 0.000 1.397 32 S HN -0.365 7.862 8.310 -0.138 0.000 0.756 33 L N -1.802 119.220 121.223 -0.334 0.000 2.751 33 L HA 0.324 4.470 4.340 -0.324 0.000 0.241 33 L C -0.240 176.528 176.870 -0.170 0.000 1.146 33 L CA -1.612 53.071 54.840 -0.262 0.000 0.879 33 L CB 0.759 42.699 42.059 -0.200 0.000 1.687 33 L HN -0.071 7.906 8.230 -0.421 0.000 0.527 34 S N -2.192 113.436 115.700 -0.120 0.000 2.632 34 S HA 0.270 4.836 4.470 -0.061 -0.132 0.271 34 S C 1.634 176.231 174.600 -0.005 0.000 1.260 34 S CA -1.253 56.910 58.200 -0.062 0.000 1.010 34 S CB 1.356 64.521 63.200 -0.058 0.000 0.965 34 S HN -0.118 8.116 8.310 -0.126 0.000 0.534 35 V N 4.010 123.944 119.914 0.033 0.000 2.270 35 V HA -0.419 3.830 4.120 0.216 0.000 0.245 35 V C 1.546 177.752 176.094 0.187 0.000 1.043 35 V CA 4.627 67.008 62.300 0.135 0.000 1.014 35 V CB 0.012 31.871 31.823 0.059 0.000 0.645 35 V HN 0.011 8.204 8.190 0.005 0.000 0.447 36 N N -0.530 118.230 118.700 0.101 0.000 2.188 36 N HA -0.343 4.481 4.740 0.139 0.000 0.184 36 N C 1.918 177.482 175.510 0.090 0.000 1.018 36 N CA 3.128 56.238 53.050 0.099 0.000 0.858 36 N CB -0.123 38.394 38.487 0.050 0.000 0.989 36 N HN -0.453 7.962 8.380 0.058 0.000 0.426 37 E N 0.081 120.311 120.200 0.051 0.000 2.070 37 E HA -0.405 3.953 4.350 0.013 0.000 0.197 37 E C 1.930 178.550 176.600 0.034 0.000 1.004 37 E CA 3.665 60.078 56.400 0.022 0.000 0.805 37 E CB -0.700 28.992 29.700 -0.013 0.000 0.744 37 E HN -0.024 8.355 8.360 0.032 0.000 0.451 38 F N 0.192 120.034 119.950 -0.179 0.000 2.091 38 F HA -0.448 3.888 4.527 -0.320 0.000 0.299 38 F C 1.419 177.081 175.800 -0.231 0.000 1.103 38 F CA 3.584 61.380 58.000 -0.341 0.000 1.228 38 F CB 0.108 38.658 39.000 -0.750 0.000 0.984 38 F HN -0.570 7.802 8.300 0.120 0.000 0.477 39 K N -0.688 119.887 120.400 0.291 0.000 2.059 39 K HA -0.503 4.026 4.320 0.348 0.000 0.212 39 K C 2.273 178.926 176.600 0.088 0.000 1.050 39 K CA 3.792 60.226 56.287 0.246 0.000 0.927 39 K CB -0.697 31.929 32.500 0.210 0.000 0.714 39 K HN 0.017 8.348 8.250 0.286 0.091 0.447 40 E N -1.199 119.026 120.200 0.041 0.000 2.107 40 E HA -0.272 4.078 4.350 0.000 0.000 0.191 40 E C 2.724 179.290 176.600 -0.056 0.000 0.982 40 E CA 2.745 59.142 56.400 -0.005 0.000 0.809 40 E CB -0.025 29.675 29.700 0.000 0.000 0.756 40 E HN -0.571 7.742 8.360 0.059 0.083 0.459 41 L N -0.214 120.948 121.223 -0.101 0.000 1.971 41 L HA -0.294 4.057 4.340 -0.129 -0.089 0.215 41 L C 2.553 179.300 176.870 -0.205 0.000 1.072 41 L CA 3.920 58.656 54.840 -0.174 0.000 0.758 41 L CB -0.407 41.491 42.059 -0.268 0.000 0.889 41 L HN 0.358 8.538 8.230 -0.083 0.000 0.433 42 V N -3.822 115.944 119.914 -0.247 0.000 2.295 42 V HA -0.495 3.477 4.120 -0.246 0.000 0.246 42 V C 1.872 177.891 176.094 -0.124 0.000 1.049 42 V CA 4.681 66.861 62.300 -0.201 0.000 1.024 42 V CB -0.824 30.915 31.823 -0.140 0.000 0.648 42 V HN 0.348 8.381 8.190 -0.262 0.000 0.447 43 T N 0.123 114.634 114.554 -0.071 0.000 2.759 43 T HA -0.415 3.887 4.350 -0.079 0.000 0.269 43 T C 1.561 176.201 174.700 -0.100 0.000 1.042 43 T CA 4.603 66.662 62.100 -0.068 0.000 1.140 43 T CB -0.059 68.795 68.868 -0.023 0.000 0.864 43 T HN -0.017 8.199 8.240 -0.039 0.000 0.455 44 Q N -0.415 119.330 119.800 -0.093 0.000 2.046 44 Q HA -0.307 3.986 4.340 -0.078 0.000 0.200 44 Q C 2.460 178.390 176.000 -0.118 0.000 0.975 44 Q CA 2.566 58.315 55.803 -0.091 0.000 0.836 44 Q CB 0.108 28.801 28.738 -0.074 0.000 0.896 44 Q HN -0.335 7.883 8.270 -0.086 0.000 0.428 45 Q N -2.236 117.482 119.800 -0.137 0.000 2.291 45 Q HA -0.145 4.128 4.340 -0.111 0.000 0.205 45 Q C 0.538 176.420 176.000 -0.198 0.000 0.970 45 Q CA 1.728 57.446 55.803 -0.141 0.000 0.876 45 Q CB 0.526 29.176 28.738 -0.146 0.000 0.935 45 Q HN -0.077 8.109 8.270 -0.140 0.000 0.455 46 L N -1.022 120.022 121.223 -0.298 0.000 2.589 46 L HA 0.434 4.231 4.340 -0.904 0.000 0.244 46 L C -1.771 174.726 176.870 -0.622 0.000 1.159 46 L CA -2.364 52.071 54.840 -0.676 0.000 1.074 46 L CB 0.290 42.017 42.059 -0.553 0.000 1.391 46 L HN -0.085 7.883 8.230 -0.232 0.122 0.423 47 P HA 0.097 4.442 4.420 -0.126 0.000 0.237 47 P C -1.173 176.111 177.300 -0.027 0.000 1.723 47 P CA -0.522 62.488 63.100 -0.150 0.000 0.882 47 P CB -1.563 30.097 31.700 -0.066 0.000 1.810 48 H N -1.558 117.510 119.070 -0.002 0.000 2.277 48 H HA -0.040 4.516 4.556 -0.001 0.000 0.301 48 H C 0.938 176.268 175.328 0.003 0.000 1.655 48 H CA -1.339 54.709 56.048 0.000 0.000 1.483 48 H CB 0.694 30.457 29.762 0.002 0.000 1.741 48 H HN -0.143 7.839 8.280 -0.338 0.096 0.712 49 L N -0.659 120.660 121.223 0.159 0.000 2.042 49 L HA -0.266 4.111 4.340 0.062 0.000 0.210 49 L C -0.184 176.729 176.870 0.071 0.000 1.076 49 L CA 1.941 56.831 54.840 0.083 0.000 0.749 49 L CB 0.213 42.307 42.059 0.059 0.000 0.893 49 L HN 0.324 8.659 8.230 0.175 0.000 0.432 50 L N -6.158 115.120 121.223 0.092 0.000 3.632 50 L HA -0.348 4.173 4.340 0.076 -0.135 0.510 50 L C -0.096 176.803 176.870 0.048 0.000 1.299 50 L CA 0.082 54.959 54.840 0.062 0.000 0.829 50 L CB -1.895 40.182 42.059 0.030 0.000 1.559 50 L HN -0.225 8.081 8.230 0.146 0.011 0.857 51 K N -2.201 118.229 120.400 0.051 0.000 2.116 51 K HA -0.158 4.181 4.320 0.032 0.000 0.203 51 K C 0.059 176.679 176.600 0.034 0.000 1.052 51 K CA 0.574 56.883 56.287 0.037 0.000 0.952 51 K CB 0.248 32.768 32.500 0.034 0.000 0.729 51 K HN -0.140 8.149 8.250 0.064 0.000 0.446 52 D N -2.971 117.453 120.400 0.041 0.000 3.594 52 D HA -0.308 4.357 4.640 0.043 0.000 0.197 52 D C -1.413 174.906 176.300 0.031 0.000 1.142 52 D CA 1.225 55.249 54.000 0.040 0.000 0.988 52 D CB -1.235 39.593 40.800 0.045 0.000 0.822 52 D HN 0.077 8.477 8.370 0.050 0.000 0.420 53 V N -4.429 115.501 119.914 0.028 0.000 3.141 53 V HA 0.295 4.427 4.120 0.020 0.000 0.312 53 V C 0.548 176.655 176.094 0.021 0.000 1.157 53 V CA -2.445 59.868 62.300 0.022 0.000 1.041 53 V CB 3.427 35.261 31.823 0.019 0.000 1.071 53 V HN -0.547 7.661 8.190 0.030 0.000 0.441 54 G N 1.866 110.676 108.800 0.017 0.000 3.274 54 G HA2 -0.350 3.618 3.960 0.013 0.000 0.313 54 G HA3 -0.350 3.620 3.960 0.017 0.000 0.313 54 G C 1.217 176.126 174.900 0.016 0.000 1.295 54 G CA 1.290 46.399 45.100 0.016 0.000 1.004 54 G HN 0.258 8.557 8.290 0.015 0.000 0.614 55 S N 4.636 120.348 115.700 0.019 0.000 2.442 55 S HA -0.263 4.215 4.470 0.013 0.000 0.236 55 S C 1.475 176.085 174.600 0.018 0.000 1.007 55 S CA 2.011 60.221 58.200 0.018 0.000 0.965 55 S CB -0.035 63.180 63.200 0.025 0.000 0.773 55 S HN -0.139 8.184 8.310 0.023 0.000 0.504 56 L N 2.449 123.686 121.223 0.023 0.000 2.010 56 L HA -0.337 4.101 4.340 0.032 -0.079 0.219 56 L C 1.053 177.932 176.870 0.015 0.000 1.077 56 L CA 3.015 57.870 54.840 0.025 0.000 0.773 56 L CB -1.032 41.043 42.059 0.027 0.000 0.892 56 L HN -0.614 7.607 8.230 0.026 0.024 0.436 57 D N -1.992 118.414 120.400 0.010 0.000 2.108 57 D HA -0.400 4.244 4.640 0.005 0.000 0.190 57 D C 1.645 177.943 176.300 -0.003 0.000 0.995 57 D CA 3.469 57.471 54.000 0.004 0.000 0.834 57 D CB -0.127 40.676 40.800 0.004 0.000 0.967 57 D HN -0.600 7.773 8.370 0.012 0.004 0.446 58 E N -1.245 118.951 120.200 -0.006 0.000 2.130 58 E HA -0.393 3.946 4.350 -0.018 0.000 0.196 58 E C 2.748 179.331 176.600 -0.029 0.000 0.998 58 E CA 2.788 59.178 56.400 -0.016 0.000 0.806 58 E CB -0.359 29.333 29.700 -0.013 0.000 0.738 58 E HN -0.156 8.203 8.360 -0.001 0.000 0.459 59 K N -0.031 120.356 120.400 -0.022 0.000 2.097 59 K HA -0.261 4.016 4.320 -0.071 0.000 0.206 59 K C 2.406 178.986 176.600 -0.034 0.000 1.049 59 K CA 3.008 59.274 56.287 -0.035 0.000 0.933 59 K CB -0.132 32.369 32.500 0.001 0.000 0.717 59 K HN 0.210 8.271 8.250 -0.007 0.185 0.442 60 M N -0.087 119.505 119.600 -0.012 0.000 2.067 60 M HA -0.420 4.061 4.480 0.002 0.000 0.260 60 M C 1.609 177.896 176.300 -0.022 0.000 1.069 60 M CA 3.931 59.227 55.300 -0.007 0.000 1.117 60 M CB -0.078 32.523 32.600 0.001 0.000 1.334 60 M HN 0.032 8.189 8.290 -0.006 0.129 0.407 61 K N -0.837 119.547 120.400 -0.027 0.000 2.044 61 K HA -0.402 3.902 4.320 -0.027 0.000 0.210 61 K C 2.469 179.037 176.600 -0.054 0.000 1.049 61 K CA 3.422 59.688 56.287 -0.033 0.000 0.927 61 K CB -0.702 31.779 32.500 -0.031 0.000 0.713 61 K HN -0.263 7.974 8.250 -0.022 0.000 0.443 62 S N -0.434 115.219 115.700 -0.077 0.000 2.400 62 S HA -0.265 4.138 4.470 -0.111 0.000 0.232 62 S C 1.778 176.289 174.600 -0.148 0.000 1.025 62 S CA 3.458 61.582 58.200 -0.127 0.000 0.993 62 S CB -0.243 62.851 63.200 -0.177 0.000 0.808 62 S HN 0.073 8.174 8.310 -0.066 0.169 0.478 63 L N -0.544 120.612 121.223 -0.110 0.000 2.071 63 L HA -0.094 4.187 4.340 -0.098 0.000 0.201 63 L C 1.541 178.386 176.870 -0.042 0.000 1.076 63 L CA 1.517 56.314 54.840 -0.072 0.000 0.755 63 L CB -0.279 41.775 42.059 -0.009 0.000 0.915 63 L HN -0.655 7.410 8.230 -0.083 0.115 0.445 64 D N -0.212 120.170 120.400 -0.029 0.000 2.157 64 D HA -0.357 4.276 4.640 -0.012 0.000 0.191 64 D C 3.143 179.428 176.300 -0.025 0.000 1.004 64 D CA 3.376 57.364 54.000 -0.020 0.000 0.854 64 D CB 0.188 40.978 40.800 -0.016 0.000 0.936 64 D HN -0.046 8.306 8.370 -0.029 0.000 0.446 65 V N 0.447 120.340 119.914 -0.034 0.000 2.317 65 V HA -0.374 3.730 4.120 -0.026 0.000 0.251 65 V C -0.133 175.942 176.094 -0.030 0.000 1.065 65 V CA 2.555 64.835 62.300 -0.033 0.000 1.049 65 V CB 0.584 32.383 31.823 -0.040 0.000 0.651 65 V HN 0.264 8.420 8.190 -0.040 0.010 0.450 66 N N -3.911 114.768 118.700 -0.035 0.000 2.635 66 N HA 0.139 4.864 4.740 -0.024 0.000 0.252 66 N C -0.041 175.452 175.510 -0.029 0.000 1.589 66 N CA -0.711 52.321 53.050 -0.030 0.000 0.828 66 N CB -1.488 36.980 38.487 -0.031 0.000 1.403 66 N HN -0.653 7.689 8.380 -0.043 0.013 0.518 67 Q N 0.164 119.950 119.800 -0.023 0.000 2.181 67 Q HA -0.403 3.950 4.340 -0.016 -0.022 0.205 67 Q C 0.917 176.910 176.000 -0.012 0.000 0.980 67 Q CA 4.076 59.872 55.803 -0.012 0.000 0.862 67 Q CB -0.496 28.242 28.738 0.000 0.000 0.905 67 Q HN -0.752 7.505 8.270 -0.021 0.000 0.429 68 D N -1.533 118.857 120.400 -0.016 0.000 2.265 68 D HA -0.241 4.388 4.640 -0.019 0.000 0.208 68 D C 0.993 177.277 176.300 -0.027 0.000 0.977 68 D CA 2.048 56.036 54.000 -0.020 0.000 0.871 68 D CB -0.600 40.188 40.800 -0.019 0.000 0.925 68 D HN 0.100 8.457 8.370 -0.016 0.003 0.485 69 S N -0.450 115.233 115.700 -0.028 0.000 0.000 69 S HA -0.013 4.437 4.470 -0.033 0.000 0.000 69 S C -0.376 174.200 174.600 -0.040 0.000 0.000 69 S CA 0.424 58.605 58.200 -0.033 0.000 0.000 69 S CB 1.230 64.410 63.200 -0.033 0.000 0.000 69 S HN -0.402 7.726 8.310 -0.026 0.167 0.000 70 E N -1.858 118.314 120.200 -0.046 0.000 2.250 70 E HA 0.223 4.646 4.350 -0.072 -0.117 0.269 70 E C -0.279 176.289 176.600 -0.055 0.000 1.018 70 E CA -0.155 56.208 56.400 -0.062 0.000 0.873 70 E CB 1.316 30.974 29.700 -0.070 0.000 1.134 70 E HN 0.001 8.337 8.360 -0.041 0.000 0.403 71 L N -1.070 120.110 121.223 -0.071 0.000 2.304 71 L HA 0.510 4.832 4.340 -0.030 0.000 0.268 71 L C -2.237 174.577 176.870 -0.094 0.000 1.010 71 L CA -1.140 53.669 54.840 -0.051 0.000 0.813 71 L CB 2.047 44.109 42.059 0.005 0.000 1.315 71 L HN 0.613 8.782 8.230 -0.102 0.000 0.445 72 K N -3.331 117.040 120.400 -0.048 0.000 2.548 72 K HA 0.176 4.278 4.320 -0.362 0.000 0.282 72 K C 0.549 177.202 176.600 0.087 0.000 1.006 72 K CA -0.863 55.342 56.287 -0.137 0.000 0.892 72 K CB 3.137 35.598 32.500 -0.065 0.000 1.499 72 K HN -0.261 8.004 8.250 0.025 0.000 0.433 73 F N 0.939 121.188 119.950 0.498 0.000 2.026 73 F HA -0.442 4.585 4.527 0.834 0.000 0.296 73 F C 1.187 177.301 175.800 0.525 0.000 1.133 73 F CA 4.670 63.007 58.000 0.561 0.000 1.188 73 F CB -0.945 38.199 39.000 0.240 0.000 0.968 73 F HN 0.318 8.065 8.300 -0.922 0.000 0.476 74 N N -2.020 116.936 118.700 0.427 0.000 2.104 74 N HA -0.338 4.535 4.740 0.222 0.000 0.190 74 N C 1.478 177.150 175.510 0.270 0.000 1.024 74 N CA 3.343 56.547 53.050 0.256 0.000 0.853 74 N CB -1.015 37.535 38.487 0.104 0.000 1.008 74 N HN 0.197 8.829 8.380 0.420 0.000 0.424 75 E N -0.769 119.551 120.200 0.200 0.000 2.058 75 E HA -0.321 4.058 4.350 0.049 0.000 0.194 75 E C 1.912 178.544 176.600 0.053 0.000 0.997 75 E CA 3.023 59.475 56.400 0.086 0.000 0.801 75 E CB -0.448 29.270 29.700 0.029 0.000 0.746 75 E HN 0.085 8.563 8.360 0.197 0.000 0.450 76 Y N -1.761 118.556 120.300 0.029 0.000 2.420 76 Y HA -0.198 4.230 4.550 -0.202 0.000 0.292 76 Y C 1.046 177.008 175.900 0.103 0.000 1.119 76 Y CA 2.431 60.453 58.100 -0.130 0.000 1.229 76 Y CB 0.771 38.837 38.460 -0.658 0.000 1.026 76 Y HN -0.739 7.735 8.280 0.324 0.000 0.554 77 W N -0.149 121.311 121.300 0.267 0.000 2.285 77 W HA -0.605 4.240 4.660 0.308 0.000 0.333 77 W C 1.825 178.445 176.519 0.169 0.000 1.290 77 W CA 4.224 61.712 57.345 0.239 0.000 1.234 77 W CB 0.037 29.608 29.460 0.186 0.000 1.154 77 W HN 0.534 9.133 8.180 0.699 0.000 0.463 78 R N -3.513 117.212 120.500 0.375 0.000 2.178 78 R HA -0.509 3.963 4.340 0.219 0.000 0.257 78 R C 2.242 178.619 176.300 0.128 0.000 1.163 78 R CA 3.071 59.294 56.100 0.205 0.000 0.981 78 R CB -1.228 29.149 30.300 0.129 0.000 0.878 78 R HN -0.518 8.003 8.270 0.419 0.000 0.454 79 L N -1.178 120.100 121.223 0.092 0.000 2.027 79 L HA -0.166 4.189 4.340 0.025 0.000 0.206 79 L C 2.299 179.263 176.870 0.157 0.000 1.074 79 L CA 1.997 56.871 54.840 0.058 0.000 0.745 79 L CB -0.755 41.234 42.059 -0.117 0.000 0.898 79 L HN -0.162 7.972 8.230 0.109 0.161 0.433 80 I N -2.813 117.893 120.570 0.227 0.000 2.454 80 I HA -0.378 3.907 4.170 0.192 0.000 0.254 80 I C 1.687 177.867 176.117 0.104 0.000 1.156 80 I CA 3.686 65.089 61.300 0.172 0.000 1.433 80 I CB -0.850 37.240 38.000 0.150 0.000 1.082 80 I HN -0.090 8.284 8.210 0.273 0.000 0.432 81 G N 0.695 109.561 108.800 0.110 0.000 2.491 81 G HA2 -0.456 3.567 3.960 0.104 0.000 0.218 81 G HA3 -0.456 3.639 3.960 0.138 -0.052 0.218 81 G C 1.242 176.195 174.900 0.089 0.000 1.180 81 G CA 2.236 47.403 45.100 0.112 0.000 0.774 81 G HN 0.405 8.587 8.290 0.134 0.189 0.562 82 E N 1.910 122.160 120.200 0.083 0.000 2.077 82 E HA -0.351 4.033 4.350 0.057 0.000 0.193 82 E C 2.345 178.986 176.600 0.069 0.000 0.989 82 E CA 2.641 59.079 56.400 0.065 0.000 0.800 82 E CB -0.302 29.427 29.700 0.049 0.000 0.746 82 E HN -0.043 8.189 8.360 0.091 0.182 0.452 83 L N 0.286 121.561 121.223 0.087 0.000 2.042 83 L HA -0.332 4.242 4.340 0.084 -0.184 0.210 83 L C 1.411 178.328 176.870 0.078 0.000 1.076 83 L CA 3.143 58.037 54.840 0.090 0.000 0.749 83 L CB -0.073 42.054 42.059 0.114 0.000 0.893 83 L HN 0.356 8.463 8.230 0.102 0.185 0.432 84 A N -4.084 118.780 122.820 0.073 0.000 2.125 84 A HA -0.281 4.074 4.320 0.057 0.000 0.219 84 A C 1.639 179.253 177.584 0.049 0.000 1.156 84 A CA 2.667 54.740 52.037 0.059 0.000 0.671 84 A CB -0.641 18.393 19.000 0.058 0.000 0.794 84 A HN 0.417 8.444 8.150 0.078 0.169 0.459 85 K N -1.104 119.326 120.400 0.050 0.000 2.005 85 K HA -0.270 4.071 4.320 0.036 0.000 0.206 85 K C 2.552 179.174 176.600 0.038 0.000 1.044 85 K CA 3.217 59.528 56.287 0.040 0.000 0.942 85 K CB -0.102 32.421 32.500 0.039 0.000 0.727 85 K HN -0.059 8.032 8.250 0.057 0.193 0.439 86 E N 0.791 121.018 120.200 0.044 0.000 2.012 86 E HA -0.369 4.003 4.350 0.037 0.000 0.211 86 E C 1.156 177.783 176.600 0.045 0.000 1.029 86 E CA 2.856 59.282 56.400 0.045 0.000 0.867 86 E CB 0.261 29.993 29.700 0.054 0.000 0.790 86 E HN -0.107 8.283 8.360 0.050 0.000 0.482 87 I N 0.072 120.677 120.570 0.058 0.000 2.347 87 I HA -0.062 4.137 4.170 0.048 0.000 0.294 87 I C -1.147 174.987 176.117 0.028 0.000 1.090 87 I CA -0.907 60.427 61.300 0.057 0.000 1.314 87 I CB 0.016 38.081 38.000 0.108 0.000 1.423 87 I HN -0.546 7.706 8.210 0.070 0.000 0.503 88 R N 9.910 130.418 120.500 0.013 0.000 2.893 88 R HA -0.023 4.320 4.340 0.005 0.000 0.243 88 R C -0.140 176.146 176.300 -0.023 0.000 1.481 88 R CA -0.242 55.859 56.100 0.000 0.000 1.250 88 R CB -2.221 28.081 30.300 0.004 0.000 1.213 88 R HN 0.331 8.611 8.270 0.017 0.000 0.609 89 K N 3.465 123.841 120.400 -0.041 0.000 2.173 89 K HA -0.298 3.943 4.320 -0.132 0.000 0.207 89 K C 0.706 177.271 176.600 -0.059 0.000 1.046 89 K CA 2.402 58.639 56.287 -0.083 0.000 0.929 89 K CB 0.123 32.572 32.500 -0.084 0.000 0.720 89 K HN 0.080 8.272 8.250 -0.025 0.044 0.453 90 K N -5.271 115.109 120.400 -0.032 0.000 10.062 90 K HA -0.378 3.934 4.320 -0.013 0.000 0.515 90 K C 0.410 176.998 176.600 -0.021 0.000 0.373 90 K CA 2.447 58.721 56.287 -0.022 0.000 1.953 90 K CB -1.106 31.381 32.500 -0.022 0.000 0.729 90 K HN 0.301 8.507 8.250 -0.023 0.031 1.124 91 K N -1.946 118.436 120.400 -0.030 0.000 3.040 91 K HA -0.003 4.305 4.320 -0.020 0.000 0.238 91 K C -0.960 175.620 176.600 -0.034 0.000 2.517 91 K CA 0.456 56.728 56.287 -0.025 0.000 1.524 91 K CB 1.356 33.847 32.500 -0.016 0.000 2.779 91 K HN 0.063 8.215 8.250 -0.041 0.072 0.490 92 D N 3.456 123.835 120.400 -0.036 0.000 3.110 92 D HA 0.317 4.938 4.640 -0.032 0.000 0.254 92 D C 1.243 177.509 176.300 -0.057 0.000 1.283 92 D CA -0.572 53.406 54.000 -0.036 0.000 0.944 92 D CB -1.418 39.368 40.800 -0.025 0.000 1.066 92 D HN 0.109 8.459 8.370 -0.032 0.000 0.496 93 L N -1.958 119.214 121.223 -0.085 0.000 2.137 93 L HA -0.324 3.914 4.340 -0.170 0.000 0.213 93 L C 1.512 178.314 176.870 -0.114 0.000 1.085 93 L CA 3.420 58.168 54.840 -0.154 0.000 0.760 93 L CB -1.640 40.279 42.059 -0.233 0.000 0.893 93 L HN -0.527 7.582 8.230 -0.073 0.077 0.434 94 K N -3.228 117.138 120.400 -0.058 0.000 2.360 94 K HA -0.301 4.013 4.320 -0.010 0.000 0.201 94 K C 1.725 178.316 176.600 -0.016 0.000 1.046 94 K CA 2.387 58.660 56.287 -0.023 0.000 0.940 94 K CB -1.197 31.296 32.500 -0.012 0.000 0.748 94 K HN -0.095 8.114 8.250 -0.052 0.010 0.465 95 I N -2.330 118.225 120.570 -0.025 0.000 2.567 95 I HA -0.433 3.732 4.170 -0.008 0.000 0.257 95 I C 1.513 177.626 176.117 -0.007 0.000 1.184 95 I CA 1.216 62.507 61.300 -0.015 0.000 1.451 95 I CB -1.173 36.816 38.000 -0.019 0.000 1.089 95 I HN -0.047 7.971 8.210 -0.038 0.169 0.441 96 R N -4.373 116.121 120.500 -0.010 0.000 1.196 96 R HA -0.536 3.867 4.340 0.037 -0.041 0.018 96 R C -0.072 176.239 176.300 0.019 0.000 0.961 96 R CA 3.271 59.384 56.100 0.022 0.000 1.985 96 R CB -1.557 28.768 30.300 0.042 0.000 0.134 96 R HN 0.714 8.792 8.270 -0.034 0.172 0.731 97 K N -2.308 118.100 120.400 0.013 0.000 2.644 97 K HA -0.031 4.293 4.320 0.007 0.000 0.156 97 K C -1.064 175.540 176.600 0.007 0.000 1.957 97 K CA -0.222 56.072 56.287 0.012 0.000 1.331 97 K CB 2.128 34.642 32.500 0.022 0.000 2.145 97 K HN 0.092 8.267 8.250 0.010 0.080 0.574 98 K N 0.000 120.404 120.400 0.007 0.000 2.780 98 K HA 0.000 4.323 4.320 0.006 0.000 0.191 98 K CA 0.000 56.290 56.287 0.005 0.000 0.838 98 K CB 0.000 32.501 32.500 0.001 0.000 1.064 98 K HN 0.000 8.256 8.250 0.011 0.000 0.543