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 2rpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNPSPRKRVA LFTDGAALGN PGPGTTNNRM ELKAAIEGLK ALKEPAEVDL DATA SEQUENCE YTDSHYLKKA FTEGWLEGWR KRGWRTAEGK PVKNRDLWEA LLLAMAPHRV DATA SEQUENCE RFHFVK 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 N N 1.106 119.800 118.700 -0.009 0.000 6.375 2 N HA -0.082 4.651 4.740 -0.012 0.000 0.405 2 N C -2.586 172.915 175.510 -0.015 0.000 1.046 2 N CA -0.324 52.719 53.050 -0.012 0.000 1.948 2 N CB 0.143 38.622 38.487 -0.013 0.000 0.724 2 N HN 0.209 8.584 8.380 -0.008 0.000 0.508 3 P HA -0.004 4.403 4.420 -0.021 0.000 0.269 3 P C -0.813 176.475 177.300 -0.020 0.000 1.205 3 P CA -0.048 63.038 63.100 -0.023 0.000 0.780 3 P CB 0.473 32.154 31.700 -0.033 0.000 0.858 4 S N -0.736 114.952 115.700 -0.020 0.000 2.439 4 S HA -0.023 4.439 4.470 -0.015 0.000 0.224 4 S C -0.261 174.328 174.600 -0.019 0.000 1.029 4 S CA 2.202 60.392 58.200 -0.017 0.000 0.946 4 S CB -1.105 62.086 63.200 -0.015 0.000 0.797 4 S HN 0.251 8.548 8.310 -0.021 0.000 0.504 5 P HA -0.120 4.286 4.420 -0.023 0.000 0.205 5 P C -0.031 177.256 177.300 -0.021 0.000 1.181 5 P CA 1.769 64.854 63.100 -0.025 0.000 0.933 5 P CB 0.257 31.936 31.700 -0.035 0.000 0.775 6 R N -5.838 114.648 120.500 -0.024 0.000 4.379 6 R HA 0.024 4.356 4.340 -0.013 0.000 0.112 6 R C -1.715 174.573 176.300 -0.020 0.000 0.659 6 R CA -0.093 55.997 56.100 -0.017 0.000 1.167 6 R CB 1.888 32.182 30.300 -0.011 0.000 1.572 6 R HN -0.368 7.883 8.270 -0.030 0.000 0.426 7 K N -1.237 119.144 120.400 -0.030 0.000 2.530 7 K HA 0.046 4.346 4.320 -0.034 0.000 0.328 7 K C -2.331 174.234 176.600 -0.059 0.000 1.266 7 K CA 0.019 56.283 56.287 -0.037 0.000 1.084 7 K CB 1.489 33.971 32.500 -0.029 0.000 1.379 7 K HN -0.326 7.903 8.250 -0.035 0.000 0.491 8 R N 7.033 127.493 120.500 -0.067 0.000 2.316 8 R HA 0.009 4.396 4.340 -0.115 -0.116 0.314 8 R C -0.674 175.563 176.300 -0.105 0.000 1.069 8 R CA -0.221 55.821 56.100 -0.097 0.000 0.959 8 R CB 0.393 30.637 30.300 -0.093 0.000 0.987 8 R HN 0.190 8.428 8.270 -0.054 0.000 0.446 9 V N 6.492 126.318 119.914 -0.145 0.000 2.435 9 V HA 0.157 4.214 4.120 -0.106 0.000 0.290 9 V C -1.397 174.568 176.094 -0.215 0.000 1.030 9 V CA -1.395 60.816 62.300 -0.150 0.000 0.881 9 V CB 2.521 34.251 31.823 -0.155 0.000 0.983 9 V HN -0.058 7.913 8.190 -0.170 0.117 0.445 10 A N 7.368 130.081 122.820 -0.177 0.000 2.923 10 A HA 0.144 4.328 4.320 -0.226 0.000 0.306 10 A C -1.586 175.668 177.584 -0.551 0.000 1.542 10 A CA -1.057 50.832 52.037 -0.246 0.000 1.225 10 A CB -0.879 18.069 19.000 -0.087 0.000 1.147 10 A HN 0.508 8.592 8.150 -0.110 0.000 0.542 11 L N 2.395 123.317 121.223 -0.502 0.000 2.257 11 L HA 0.293 4.467 4.340 -0.276 0.000 0.290 11 L C -2.029 174.635 176.870 -0.343 0.000 1.044 11 L CA -1.220 53.394 54.840 -0.377 0.000 0.810 11 L CB 1.784 43.714 42.059 -0.216 0.000 1.193 11 L HN -0.547 7.392 8.230 -0.485 0.000 0.425 12 F N 5.130 125.198 119.950 0.195 0.000 2.350 12 F HA 0.309 5.051 4.527 0.357 0.000 0.365 12 F C 0.600 176.467 175.800 0.111 0.000 1.122 12 F CA -1.969 56.152 58.000 0.202 0.000 1.139 12 F CB -0.300 38.750 39.000 0.083 0.000 1.220 12 F HN 0.538 8.882 8.300 0.073 0.000 0.499 13 T N 4.929 119.620 114.554 0.229 0.000 3.416 13 T HA -0.172 4.250 4.350 0.121 0.000 0.247 13 T C -0.620 174.174 174.700 0.157 0.000 0.973 13 T CA 0.653 62.845 62.100 0.153 0.000 1.166 13 T CB -1.049 67.892 68.868 0.122 0.000 1.040 13 T HN 0.389 8.765 8.240 0.227 0.000 0.746 14 D N 3.707 124.195 120.400 0.147 0.000 3.068 14 D HA 0.164 4.866 4.640 0.103 0.000 0.327 14 D C 0.710 177.057 176.300 0.078 0.000 1.361 14 D CA -1.970 52.096 54.000 0.109 0.000 0.877 14 D CB -0.053 40.807 40.800 0.100 0.000 1.088 14 D HN -0.367 8.079 8.370 0.154 0.017 0.489 15 G N -0.393 108.452 108.800 0.074 0.000 2.940 15 G HA2 -0.389 3.603 3.960 0.053 0.000 0.215 15 G HA3 -0.389 3.606 3.960 0.058 0.000 0.215 15 G C -0.898 174.030 174.900 0.048 0.000 1.322 15 G CA 1.978 47.113 45.100 0.058 0.000 0.781 15 G HN 0.364 8.645 8.290 0.084 0.060 0.728 16 A N -0.432 122.416 122.820 0.046 0.000 2.511 16 A HA -0.089 4.251 4.320 0.034 0.000 0.201 16 A C -1.624 175.982 177.584 0.038 0.000 1.628 16 A CA 0.522 52.581 52.037 0.037 0.000 1.578 16 A CB 0.113 19.132 19.000 0.031 0.000 1.443 16 A HN -0.069 8.112 8.150 0.052 0.000 0.514 17 A N -2.167 120.678 122.820 0.041 0.000 2.102 17 A HA -0.315 4.033 4.320 0.046 0.000 0.249 17 A C -0.479 177.125 177.584 0.034 0.000 1.348 17 A CA 0.612 52.675 52.037 0.043 0.000 0.694 17 A CB -2.098 16.931 19.000 0.048 0.000 1.175 17 A HN -0.069 8.106 8.150 0.042 0.000 0.287 18 L N -4.865 116.376 121.223 0.031 0.000 4.743 18 L HA 0.158 4.513 4.340 0.025 0.000 0.479 18 L C -0.291 176.593 176.870 0.023 0.000 0.994 18 L CA -0.263 54.593 54.840 0.025 0.000 1.804 18 L CB -0.737 41.335 42.059 0.022 0.000 1.587 18 L HN -0.193 8.057 8.230 0.033 0.000 0.582 19 G N 0.079 108.894 108.800 0.025 0.000 2.568 19 G HA2 -0.314 3.659 3.960 0.021 0.000 0.231 19 G HA3 -0.314 3.661 3.960 0.024 0.000 0.231 19 G C -0.184 174.728 174.900 0.019 0.000 1.261 19 G CA -0.068 45.045 45.100 0.023 0.000 0.855 19 G HN -0.417 7.891 8.290 0.030 0.000 0.576 20 N N 1.379 120.089 118.700 0.016 0.000 2.069 20 N HA -0.246 4.502 4.740 0.013 0.000 0.196 20 N C 0.115 175.633 175.510 0.014 0.000 1.024 20 N CA 2.704 55.762 53.050 0.014 0.000 0.869 20 N CB -1.121 37.373 38.487 0.012 0.000 1.035 20 N HN 0.360 8.750 8.380 0.016 0.000 0.434 21 P HA 0.010 4.436 4.420 0.011 0.000 0.214 21 P C -0.825 176.485 177.300 0.016 0.000 1.162 21 P CA 0.310 63.418 63.100 0.014 0.000 0.879 21 P CB 0.710 32.418 31.700 0.014 0.000 0.786 22 G N -4.263 104.550 108.800 0.020 0.000 2.357 22 G HA2 -0.101 3.945 3.960 0.024 0.000 0.643 22 G HA3 -0.101 3.873 3.960 0.023 0.000 0.643 22 G C -2.437 172.482 174.900 0.031 0.000 1.358 22 G CA -0.754 44.361 45.100 0.024 0.000 0.986 22 G HN -0.807 7.442 8.290 0.021 0.054 0.620 23 P HA -0.088 4.364 4.420 0.054 0.000 0.224 23 P C 0.938 178.271 177.300 0.055 0.000 1.142 23 P CA 0.891 64.022 63.100 0.051 0.000 0.778 23 P CB 0.329 32.061 31.700 0.055 0.000 0.764 24 G N -4.786 104.039 108.800 0.042 0.000 2.790 24 G HA2 -0.258 3.726 3.960 0.040 0.000 0.220 24 G HA3 -0.258 3.717 3.960 0.025 0.000 0.220 24 G C 0.091 175.012 174.900 0.035 0.000 1.095 24 G CA 1.509 46.631 45.100 0.036 0.000 0.713 24 G HN 0.430 8.640 8.290 0.035 0.101 0.603 25 T N -4.441 110.139 114.554 0.042 0.000 5.063 25 T HA -0.104 4.284 4.350 0.063 0.000 0.304 25 T C 0.059 174.785 174.700 0.043 0.000 1.004 25 T CA 0.824 62.945 62.100 0.035 0.000 0.503 25 T CB -0.903 67.954 68.868 -0.019 0.000 0.746 25 T HN -0.685 7.435 8.240 0.048 0.149 0.503 26 T N 1.798 116.379 114.554 0.044 0.000 2.896 26 T HA -0.277 4.097 4.350 0.041 0.000 0.263 26 T C 1.182 175.919 174.700 0.060 0.000 1.050 26 T CA 4.197 66.324 62.100 0.045 0.000 1.140 26 T CB 0.019 68.908 68.868 0.035 0.000 0.877 26 T HN -0.504 7.761 8.240 0.041 0.000 0.457 27 N N 1.360 120.101 118.700 0.068 0.000 2.104 27 N HA -0.340 4.438 4.740 0.064 0.000 0.190 27 N C 1.849 177.418 175.510 0.098 0.000 1.024 27 N CA 3.208 56.304 53.050 0.076 0.000 0.853 27 N CB -0.209 38.326 38.487 0.079 0.000 1.008 27 N HN -0.130 8.289 8.380 0.066 0.000 0.424 28 N N -0.720 118.058 118.700 0.130 0.000 2.120 28 N HA -0.346 4.501 4.740 0.179 0.000 0.188 28 N C 2.092 177.713 175.510 0.185 0.000 1.024 28 N CA 3.433 56.598 53.050 0.192 0.000 0.852 28 N CB -0.224 38.431 38.487 0.279 0.000 1.003 28 N HN 0.067 8.516 8.380 0.122 0.003 0.424 29 R N 0.852 121.438 120.500 0.144 0.000 2.092 29 R HA -0.273 4.141 4.340 0.124 0.000 0.231 29 R C 2.547 178.877 176.300 0.049 0.000 1.119 29 R CA 3.259 59.419 56.100 0.100 0.000 0.970 29 R CB -0.127 30.217 30.300 0.072 0.000 0.864 29 R HN -0.496 7.766 8.270 0.122 0.081 0.440 30 M N -0.923 118.710 119.600 0.054 0.000 2.132 30 M HA -0.299 4.198 4.480 0.028 0.000 0.263 30 M C 2.329 178.652 176.300 0.039 0.000 1.065 30 M CA 3.402 58.725 55.300 0.040 0.000 1.122 30 M CB -0.625 32.001 32.600 0.044 0.000 1.365 30 M HN 0.728 8.846 8.290 0.066 0.212 0.411 31 E N -0.396 119.839 120.200 0.058 0.000 2.150 31 E HA -0.337 4.048 4.350 0.058 0.000 0.193 31 E C 2.804 179.421 176.600 0.028 0.000 0.985 31 E CA 3.021 59.458 56.400 0.060 0.000 0.814 31 E CB -0.191 29.565 29.700 0.092 0.000 0.752 31 E HN 0.594 8.804 8.360 0.075 0.195 0.466 32 L N 0.209 121.433 121.223 0.002 0.000 2.072 32 L HA -0.267 4.000 4.340 -0.121 0.000 0.205 32 L C 1.323 178.132 176.870 -0.102 0.000 1.079 32 L CA 3.124 57.899 54.840 -0.109 0.000 0.752 32 L CB -0.101 41.834 42.059 -0.208 0.000 0.906 32 L HN 0.105 8.136 8.230 0.036 0.221 0.436 33 K N -0.553 119.817 120.400 -0.050 0.000 2.057 33 K HA -0.345 3.947 4.320 -0.046 0.000 0.207 33 K C 2.335 178.927 176.600 -0.013 0.000 1.049 33 K CA 2.764 59.032 56.287 -0.030 0.000 0.931 33 K CB -0.394 32.103 32.500 -0.006 0.000 0.714 33 K HN 0.486 8.510 8.250 -0.023 0.212 0.440 34 A N -2.722 120.099 122.820 0.001 0.000 2.019 34 A HA -0.325 4.001 4.320 0.010 0.000 0.219 34 A C 1.301 178.886 177.584 0.001 0.000 1.164 34 A CA 2.602 54.645 52.037 0.010 0.000 0.644 34 A CB -0.660 18.356 19.000 0.027 0.000 0.805 34 A HN 0.513 8.555 8.150 0.006 0.112 0.449 35 A N -0.037 122.778 122.820 -0.008 0.000 1.841 35 A HA -0.254 4.060 4.320 -0.010 0.000 0.214 35 A C 1.685 179.267 177.584 -0.004 0.000 1.195 35 A CA 2.817 54.849 52.037 -0.009 0.000 0.611 35 A CB -0.775 18.220 19.000 -0.008 0.000 0.835 35 A HN -0.451 7.551 8.150 -0.014 0.140 0.443 36 I N -2.280 118.284 120.570 -0.009 0.000 2.248 36 I HA -0.503 3.695 4.170 0.046 0.000 0.248 36 I C 1.274 177.403 176.117 0.021 0.000 1.107 36 I CA 2.942 64.252 61.300 0.017 0.000 1.373 36 I CB -0.271 37.730 38.000 0.003 0.000 1.055 36 I HN -0.321 7.867 8.210 -0.037 0.000 0.418 37 E N -1.635 118.569 120.200 0.007 0.000 2.107 37 E HA -0.182 4.178 4.350 0.016 0.000 0.191 37 E C 2.793 179.390 176.600 -0.004 0.000 0.982 37 E CA 2.699 59.104 56.400 0.008 0.000 0.809 37 E CB -0.412 29.292 29.700 0.007 0.000 0.756 37 E HN -0.366 7.980 8.360 0.000 0.015 0.459 38 G N -2.241 106.549 108.800 -0.018 0.000 2.776 38 G HA2 -0.157 3.779 3.960 -0.041 0.000 0.209 38 G HA3 -0.157 3.801 3.960 -0.048 -0.026 0.209 38 G C 0.046 174.886 174.900 -0.099 0.000 1.145 38 G CA 1.622 46.693 45.100 -0.047 0.000 0.791 38 G HN 0.313 8.382 8.290 -0.011 0.214 0.530 39 L N -3.737 117.445 121.223 -0.068 0.000 2.840 39 L HA 0.224 4.337 4.340 -0.379 0.000 0.249 39 L C -0.028 176.885 176.870 0.072 0.000 1.119 39 L CA 0.361 55.126 54.840 -0.124 0.000 0.930 39 L CB 0.372 42.431 42.059 -0.001 0.000 1.295 39 L HN -0.546 7.476 8.230 -0.018 0.197 0.534 40 K N 0.258 120.698 120.400 0.068 0.000 2.334 40 K HA -0.040 4.366 4.320 0.144 0.000 0.195 40 K C 0.251 176.887 176.600 0.060 0.000 1.045 40 K CA 1.529 57.871 56.287 0.092 0.000 1.004 40 K CB 0.784 33.323 32.500 0.065 0.000 0.837 40 K HN -0.158 7.995 8.250 0.030 0.116 0.510 41 A N -1.636 121.200 122.820 0.026 0.000 2.278 41 A HA -0.039 4.295 4.320 0.023 0.000 0.212 41 A C 0.148 177.738 177.584 0.011 0.000 1.213 41 A CA 2.088 54.134 52.037 0.016 0.000 0.840 41 A CB -0.827 18.175 19.000 0.004 0.000 0.866 41 A HN 0.076 8.132 8.150 0.011 0.100 0.489 42 L N -3.445 117.789 121.223 0.017 0.000 2.738 42 L HA 0.020 4.365 4.340 0.008 0.000 0.175 42 L C 0.395 177.319 176.870 0.090 0.000 1.125 42 L CA 0.230 55.079 54.840 0.016 0.000 0.857 42 L CB 1.302 43.318 42.059 -0.071 0.000 1.300 42 L HN -0.682 7.468 8.230 0.033 0.100 0.499 43 K N -3.310 117.216 120.400 0.210 0.000 3.274 43 K HA -0.354 4.141 4.320 0.292 0.000 0.300 43 K C -1.383 175.345 176.600 0.213 0.000 1.230 43 K CA 1.177 57.604 56.287 0.234 0.000 0.884 43 K CB -0.682 31.876 32.500 0.098 0.000 1.242 43 K HN -0.314 8.075 8.250 0.231 0.000 0.467 44 E N -1.221 119.137 120.200 0.263 0.000 2.070 44 E HA 0.218 4.628 4.350 0.100 0.000 0.261 44 E C -1.964 174.774 176.600 0.230 0.000 0.926 44 E CA -2.835 53.656 56.400 0.152 0.000 0.760 44 E CB 0.368 30.106 29.700 0.063 0.000 1.133 44 E HN -0.411 8.039 8.360 0.257 0.064 0.420 45 P HA -0.275 4.337 4.420 0.320 0.000 0.251 45 P C -1.483 175.895 177.300 0.129 0.000 1.154 45 P CA 0.853 64.062 63.100 0.182 0.000 0.805 45 P CB -0.438 31.280 31.700 0.031 0.000 0.759 46 A N 4.530 127.435 122.820 0.142 0.000 2.556 46 A HA 0.345 4.663 4.320 -0.003 0.000 0.294 46 A C -1.699 175.858 177.584 -0.046 0.000 1.091 46 A CA -1.335 50.705 52.037 0.005 0.000 0.704 46 A CB 3.692 22.667 19.000 -0.041 0.000 1.300 46 A HN -0.397 7.930 8.150 0.295 0.000 0.406 47 E N 1.413 121.564 120.200 -0.082 0.000 1.852 47 E HA 0.005 4.276 4.350 -0.130 0.000 0.276 47 E C -0.789 175.701 176.600 -0.183 0.000 1.163 47 E CA -1.226 55.098 56.400 -0.127 0.000 1.117 47 E CB -0.613 29.019 29.700 -0.114 0.000 1.124 47 E HN -0.039 8.186 8.360 -0.070 0.092 0.458 48 V N 5.195 124.981 119.914 -0.212 0.000 2.415 48 V HA -0.173 4.019 4.120 -0.259 -0.227 0.267 48 V C -0.030 175.843 176.094 -0.368 0.000 1.042 48 V CA -1.273 60.864 62.300 -0.270 0.000 1.000 48 V CB -1.067 30.601 31.823 -0.257 0.000 1.015 48 V HN -0.210 7.836 8.190 -0.187 0.032 0.478 49 D N 8.214 128.328 120.400 -0.478 0.000 2.600 49 D HA -0.085 4.202 4.640 -0.588 0.000 0.226 49 D C -1.565 174.074 176.300 -1.101 0.000 1.119 49 D CA -1.018 52.516 54.000 -0.776 0.000 1.051 49 D CB -0.954 39.291 40.800 -0.925 0.000 1.106 49 D HN 0.614 8.636 8.370 -0.411 0.102 0.491 50 L N 4.072 124.912 121.223 -0.638 0.000 2.565 50 L HA -0.126 4.164 4.340 -0.446 -0.217 0.275 50 L C -1.278 175.323 176.870 -0.449 0.000 1.137 50 L CA 0.098 54.663 54.840 -0.459 0.000 0.915 50 L CB -0.021 41.926 42.059 -0.186 0.000 1.232 50 L HN -0.228 7.675 8.230 -0.465 0.048 0.473 51 Y N 5.786 126.012 120.300 -0.124 0.000 2.504 51 Y HA 0.364 5.164 4.550 0.026 -0.235 0.351 51 Y C -0.304 175.638 175.900 0.070 0.000 0.988 51 Y CA -1.622 56.478 58.100 -0.000 0.000 1.239 51 Y CB -0.158 38.336 38.460 0.056 0.000 1.128 51 Y HN 0.748 8.840 8.280 -0.312 0.000 0.525 52 T N 3.065 117.737 114.554 0.196 0.000 2.833 52 T HA 0.341 4.801 4.350 0.183 0.000 0.297 52 T C -0.553 174.271 174.700 0.206 0.000 1.015 52 T CA -2.855 59.362 62.100 0.196 0.000 0.963 52 T CB 1.269 70.251 68.868 0.190 0.000 0.955 52 T HN -0.266 8.065 8.240 0.151 0.000 0.449 53 D N 7.261 127.750 120.400 0.149 0.000 2.881 53 D HA 0.173 4.869 4.640 0.093 0.000 0.240 53 D C -0.544 175.729 176.300 -0.044 0.000 1.249 53 D CA -1.516 52.527 54.000 0.072 0.000 0.839 53 D CB -1.206 39.636 40.800 0.070 0.000 1.042 53 D HN 0.344 8.803 8.370 0.150 0.000 0.475 54 S N -0.557 115.143 115.700 -0.001 0.000 2.651 54 S HA 0.132 4.562 4.470 -0.066 0.000 0.291 54 S C -0.837 173.688 174.600 -0.124 0.000 1.141 54 S CA -0.604 57.582 58.200 -0.024 0.000 1.027 54 S CB 2.518 65.804 63.200 0.142 0.000 1.043 54 S HN -0.718 7.545 8.310 0.092 0.103 0.530 55 H N 1.547 120.711 119.070 0.157 0.000 2.551 55 H HA 0.071 4.666 4.556 0.065 0.000 0.271 55 H C -0.856 174.586 175.328 0.190 0.000 0.984 55 H CA 0.538 56.658 56.048 0.120 0.000 1.164 55 H CB 0.542 30.361 29.762 0.095 0.000 1.437 55 H HN 0.293 8.809 8.280 0.146 -0.148 0.550 56 Y N -0.304 120.100 120.300 0.174 0.000 2.594 56 Y HA -0.032 4.610 4.550 0.153 0.000 0.283 56 Y C 0.150 176.171 175.900 0.201 0.000 1.140 56 Y CA 1.710 59.925 58.100 0.191 0.000 1.261 56 Y CB 1.324 39.935 38.460 0.252 0.000 1.358 56 Y HN -0.750 7.662 8.280 0.350 0.078 0.513 57 L N -0.040 121.267 121.223 0.139 0.000 1.994 57 L HA -0.384 4.080 4.340 0.206 0.000 0.208 57 L C 1.633 178.569 176.870 0.110 0.000 1.071 57 L CA 3.712 58.656 54.840 0.173 0.000 0.745 57 L CB -0.496 41.742 42.059 0.297 0.000 0.892 57 L HN 0.046 8.446 8.230 0.283 0.000 0.431 58 K N -1.585 118.850 120.400 0.058 0.000 1.991 58 K HA -0.507 3.715 4.320 -0.162 0.000 0.212 58 K C 1.608 177.978 176.600 -0.384 0.000 1.049 58 K CA 3.585 59.733 56.287 -0.231 0.000 0.932 58 K CB -0.385 31.911 32.500 -0.340 0.000 0.717 58 K HN -0.593 7.716 8.250 0.098 0.000 0.441 59 K N -0.271 119.968 120.400 -0.268 0.000 2.052 59 K HA -0.368 3.744 4.320 -0.346 0.000 0.215 59 K C 2.357 178.674 176.600 -0.472 0.000 1.053 59 K CA 3.314 59.419 56.287 -0.304 0.000 0.934 59 K CB -0.502 31.940 32.500 -0.097 0.000 0.717 59 K HN -0.117 8.051 8.250 -0.137 0.000 0.450 60 A N -0.835 121.663 122.820 -0.537 0.000 1.842 60 A HA -0.289 3.554 4.320 -0.795 0.000 0.217 60 A C 2.110 179.152 177.584 -0.905 0.000 1.206 60 A CA 2.873 54.368 52.037 -0.903 0.000 0.630 60 A CB -0.626 17.527 19.000 -1.411 0.000 0.839 60 A HN -0.607 7.278 8.150 -0.442 0.000 0.447 61 F N -4.275 115.307 119.950 -0.614 0.000 2.134 61 F HA -0.302 3.935 4.527 -0.483 0.000 0.299 61 F C 3.148 178.715 175.800 -0.388 0.000 1.097 61 F CA 3.274 60.966 58.000 -0.512 0.000 1.264 61 F CB -0.146 38.452 39.000 -0.671 0.000 1.001 61 F HN -0.652 7.264 8.300 -0.640 0.000 0.479 62 T N -2.376 112.000 114.554 -0.298 0.000 2.929 62 T HA -0.393 3.844 4.350 -0.188 0.000 0.271 62 T C 1.964 176.416 174.700 -0.414 0.000 1.085 62 T CA 3.005 64.891 62.100 -0.356 0.000 1.125 62 T CB -0.513 68.016 68.868 -0.565 0.000 0.874 62 T HN 0.438 8.346 8.240 -0.366 0.112 0.494 63 E N 0.480 120.301 120.200 -0.632 0.000 2.435 63 E HA -0.118 3.781 4.350 -0.751 0.000 0.195 63 E C 0.801 177.013 176.600 -0.646 0.000 1.029 63 E CA -0.215 55.634 56.400 -0.918 0.000 0.865 63 E CB -0.280 28.277 29.700 -1.905 0.000 0.833 63 E HN -0.333 7.482 8.360 -0.665 0.146 0.510 64 G N -1.268 107.288 108.800 -0.408 0.000 2.249 64 G HA2 -0.343 3.594 3.960 -0.118 0.000 0.273 64 G HA3 -0.343 3.546 3.960 -0.119 0.000 0.273 64 G C 0.673 175.516 174.900 -0.095 0.000 0.995 64 G CA 1.143 46.134 45.100 -0.181 0.000 0.671 64 G HN 0.150 7.992 8.290 -0.403 0.206 0.539 65 W N -2.924 118.193 121.300 -0.304 0.000 3.377 65 W HA 0.078 4.640 4.660 -0.164 0.000 0.277 65 W C -0.435 175.831 176.519 -0.421 0.000 1.311 65 W CA -3.377 53.803 57.345 -0.275 0.000 1.703 65 W CB -2.050 27.281 29.460 -0.215 0.000 1.095 65 W HN -0.351 7.408 8.180 -0.483 0.131 0.715 66 L N 2.191 123.313 121.223 -0.168 0.000 2.127 66 L HA -0.515 3.255 4.340 -0.950 0.000 0.211 66 L C 1.129 177.952 176.870 -0.079 0.000 1.089 66 L CA 3.470 58.041 54.840 -0.448 0.000 0.757 66 L CB -0.312 41.440 42.059 -0.513 0.000 0.899 66 L HN -0.254 7.754 8.230 -0.185 0.112 0.434 67 E N -0.728 119.481 120.200 0.015 0.000 2.051 67 E HA -0.350 4.079 4.350 0.132 0.000 0.192 67 E C 2.145 178.815 176.600 0.117 0.000 0.991 67 E CA 3.219 59.675 56.400 0.094 0.000 0.799 67 E CB -0.667 29.082 29.700 0.082 0.000 0.748 67 E HN -0.709 7.631 8.360 -0.001 0.020 0.449 68 G N -0.460 108.393 108.800 0.089 0.000 2.440 68 G HA2 -0.363 3.644 3.960 0.079 0.000 0.218 68 G HA3 -0.363 3.641 3.960 0.064 -0.006 0.218 68 G C 1.265 176.226 174.900 0.102 0.000 1.154 68 G CA 1.654 46.802 45.100 0.080 0.000 0.767 68 G HN 0.126 8.382 8.290 0.083 0.085 0.552 69 W N 1.775 122.912 121.300 -0.272 0.000 2.290 69 W HA -0.365 3.942 4.660 -0.590 0.000 0.323 69 W C 2.424 178.920 176.519 -0.038 0.000 1.260 69 W CA 2.920 59.967 57.345 -0.496 0.000 1.266 69 W CB -0.848 28.037 29.460 -0.959 0.000 1.149 69 W HN 0.286 8.317 8.180 0.071 0.192 0.482 70 R N -3.126 117.699 120.500 0.541 0.000 2.091 70 R HA -0.421 4.458 4.340 0.899 0.000 0.238 70 R C 2.597 179.079 176.300 0.303 0.000 1.136 70 R CA 3.651 60.105 56.100 0.590 0.000 0.959 70 R CB -0.420 30.108 30.300 0.379 0.000 0.856 70 R HN -0.699 7.830 8.270 0.433 0.000 0.437 71 K N -1.953 118.563 120.400 0.192 0.000 2.486 71 K HA -0.084 4.295 4.320 0.099 0.000 0.194 71 K C 1.177 177.823 176.600 0.076 0.000 1.033 71 K CA 1.486 57.839 56.287 0.109 0.000 1.004 71 K CB -0.658 31.889 32.500 0.078 0.000 0.798 71 K HN -0.685 7.585 8.250 0.189 0.094 0.495 72 R N -2.559 117.989 120.500 0.080 0.000 2.359 72 R HA 0.173 4.498 4.340 -0.025 0.000 0.231 72 R C 0.119 176.430 176.300 0.019 0.000 0.913 72 R CA -0.676 55.417 56.100 -0.010 0.000 1.075 72 R CB 0.038 30.259 30.300 -0.131 0.000 1.087 72 R HN 0.066 8.194 8.270 0.135 0.223 0.515 73 G N -0.501 108.376 108.800 0.129 0.000 2.205 73 G HA2 -0.328 3.696 3.960 0.108 0.000 0.269 73 G HA3 -0.328 3.658 3.960 0.045 0.000 0.269 73 G C -0.085 174.939 174.900 0.205 0.000 0.977 73 G CA 0.504 45.676 45.100 0.119 0.000 0.652 73 G HN -0.586 7.717 8.290 0.163 0.085 0.539 74 W N -3.544 117.611 121.300 -0.242 0.000 3.287 74 W HA -0.434 3.840 4.660 -0.643 0.000 0.447 74 W C -1.712 174.536 176.519 -0.452 0.000 1.800 74 W CA 0.508 57.597 57.345 -0.427 0.000 0.512 74 W CB -1.982 27.290 29.460 -0.314 0.000 2.872 74 W HN -0.464 7.701 8.180 0.178 0.122 0.527 75 R N 0.385 120.577 120.500 -0.513 0.000 2.817 75 R HA 0.528 4.760 4.340 -0.321 -0.085 0.268 75 R C -0.633 175.326 176.300 -0.569 0.000 1.027 75 R CA -1.523 54.330 56.100 -0.411 0.000 0.928 75 R CB 4.479 34.628 30.300 -0.252 0.000 1.228 75 R HN -0.365 7.473 8.270 -0.720 0.000 0.469 76 T N -2.042 112.292 114.554 -0.367 0.000 2.847 76 T HA 0.198 4.329 4.350 -0.365 0.000 0.279 76 T C 0.850 175.391 174.700 -0.264 0.000 0.984 76 T CA -1.777 60.145 62.100 -0.297 0.000 0.988 76 T CB 2.055 70.833 68.868 -0.150 0.000 1.040 76 T HN 0.547 8.511 8.240 -0.266 0.116 0.528 77 A N -0.158 122.532 122.820 -0.217 0.000 2.194 77 A HA -0.163 3.955 4.320 -0.337 0.000 0.220 77 A C 0.954 178.476 177.584 -0.103 0.000 1.162 77 A CA 2.122 54.042 52.037 -0.196 0.000 0.674 77 A CB -0.476 18.520 19.000 -0.007 0.000 0.789 77 A HN 0.496 8.564 8.150 -0.135 0.000 0.470 78 E N -2.401 117.746 120.200 -0.087 0.000 2.102 78 E HA -0.063 4.262 4.350 -0.042 0.000 0.190 78 E C 0.616 177.169 176.600 -0.078 0.000 0.971 78 E CA -0.040 56.324 56.400 -0.061 0.000 0.821 78 E CB 0.983 30.658 29.700 -0.043 0.000 0.777 78 E HN -0.476 7.744 8.360 -0.098 0.081 0.460 79 G N -2.311 106.425 108.800 -0.107 0.000 2.321 79 G HA2 -0.275 3.608 3.960 -0.129 0.000 0.174 79 G HA3 -0.275 3.637 3.960 -0.081 0.000 0.174 79 G C -0.940 173.900 174.900 -0.100 0.000 1.008 79 G CA -0.373 44.664 45.100 -0.105 0.000 0.739 79 G HN -0.609 7.524 8.290 -0.127 0.082 0.502 80 K N 1.121 121.460 120.400 -0.102 0.000 2.110 80 K HA 0.599 4.874 4.320 -0.074 0.000 0.263 80 K C -2.514 174.016 176.600 -0.118 0.000 0.975 80 K CA -3.106 53.129 56.287 -0.088 0.000 0.895 80 K CB 0.106 32.567 32.500 -0.064 0.000 1.060 80 K HN -0.616 7.570 8.250 -0.106 0.000 0.448 81 P HA -0.200 4.294 4.420 -0.116 -0.144 0.269 81 P C -0.435 176.783 177.300 -0.136 0.000 1.200 81 P CA 0.186 63.225 63.100 -0.101 0.000 0.779 81 P CB 0.298 31.969 31.700 -0.048 0.000 0.841 82 V N -0.670 119.139 119.914 -0.174 0.000 2.546 82 V HA -0.007 3.967 4.120 -0.243 0.000 0.284 82 V C 0.134 176.222 176.094 -0.010 0.000 1.050 82 V CA -0.337 61.830 62.300 -0.223 0.000 0.981 82 V CB 0.428 31.915 31.823 -0.560 0.000 0.990 82 V HN -0.028 8.079 8.190 -0.138 0.000 0.474 83 K N 5.295 125.724 120.400 0.048 0.000 2.144 83 K HA -0.005 4.370 4.320 0.092 0.000 0.270 83 K C -0.162 176.627 176.600 0.316 0.000 1.005 83 K CA -0.196 56.161 56.287 0.116 0.000 0.932 83 K CB 0.295 32.813 32.500 0.030 0.000 1.021 83 K HN 0.377 8.637 8.250 0.017 0.000 0.462 84 N N -2.208 116.662 118.700 0.284 0.000 2.909 84 N HA -0.390 4.479 4.740 0.215 0.000 0.242 84 N C 1.062 176.888 175.510 0.527 0.000 0.975 84 N CA 1.471 54.737 53.050 0.361 0.000 0.921 84 N CB -0.742 38.011 38.487 0.444 0.000 1.112 84 N HN 0.605 9.094 8.380 0.181 0.000 0.581 85 R N -1.600 119.197 120.500 0.495 0.000 2.244 85 R HA -0.441 4.426 4.340 0.879 0.000 0.252 85 R C 0.758 177.303 176.300 0.409 0.000 1.177 85 R CA 3.158 59.597 56.100 0.565 0.000 1.004 85 R CB -1.023 29.496 30.300 0.366 0.000 0.873 85 R HN -0.814 7.585 8.270 0.360 0.087 0.469 86 D N -1.312 119.242 120.400 0.257 0.000 2.137 86 D HA -0.121 4.586 4.640 0.112 0.000 0.202 86 D C 2.058 178.447 176.300 0.148 0.000 0.970 86 D CA 2.183 56.273 54.000 0.150 0.000 0.837 86 D CB -0.407 40.450 40.800 0.094 0.000 0.981 86 D HN 0.007 8.462 8.370 0.244 0.061 0.475 87 L N -0.453 120.849 121.223 0.132 0.000 2.072 87 L HA -0.318 4.033 4.340 0.018 0.000 0.205 87 L C 2.160 179.060 176.870 0.051 0.000 1.079 87 L CA 2.568 57.415 54.840 0.012 0.000 0.752 87 L CB -0.495 41.487 42.059 -0.128 0.000 0.906 87 L HN -0.146 8.072 8.230 0.162 0.109 0.436 88 W N -1.115 120.359 121.300 0.290 0.000 2.352 88 W HA -0.427 4.428 4.660 0.324 0.000 0.322 88 W C 2.048 178.778 176.519 0.353 0.000 1.208 88 W CA 4.187 61.764 57.345 0.386 0.000 1.286 88 W CB -0.196 29.625 29.460 0.601 0.000 1.167 88 W HN 0.598 9.003 8.180 0.375 0.000 0.469 89 E N -2.276 118.232 120.200 0.514 0.000 2.219 89 E HA -0.484 3.903 4.350 0.061 0.000 0.198 89 E C 2.567 179.250 176.600 0.139 0.000 0.998 89 E CA 3.001 59.476 56.400 0.124 0.000 0.818 89 E CB -0.451 29.168 29.700 -0.135 0.000 0.741 89 E HN 0.092 8.695 8.360 0.596 0.115 0.477 90 A N -1.100 121.815 122.820 0.159 0.000 1.903 90 A HA -0.052 4.317 4.320 0.083 0.000 0.213 90 A C 1.778 179.447 177.584 0.142 0.000 1.185 90 A CA 2.608 54.711 52.037 0.111 0.000 0.628 90 A CB -0.423 18.623 19.000 0.077 0.000 0.830 90 A HN -0.508 7.626 8.150 0.196 0.134 0.446 91 L N -0.926 120.403 121.223 0.177 0.000 2.093 91 L HA -0.272 4.157 4.340 0.148 0.000 0.208 91 L C 1.708 178.750 176.870 0.285 0.000 1.085 91 L CA 2.953 57.910 54.840 0.195 0.000 0.755 91 L CB 0.136 42.273 42.059 0.131 0.000 0.904 91 L HN 0.263 8.405 8.230 0.188 0.201 0.435 92 L N -2.265 119.171 121.223 0.356 0.000 2.056 92 L HA -0.278 4.306 4.340 0.405 0.000 0.207 92 L C 1.208 178.214 176.870 0.228 0.000 1.078 92 L CA 3.098 58.151 54.840 0.356 0.000 0.749 92 L CB 0.081 42.390 42.059 0.416 0.000 0.901 92 L HN 0.439 8.768 8.230 0.386 0.133 0.433 93 L N -3.931 117.391 121.223 0.166 0.000 2.141 93 L HA -0.268 4.126 4.340 0.090 0.000 0.209 93 L C 2.380 179.305 176.870 0.092 0.000 1.094 93 L CA 2.650 57.550 54.840 0.101 0.000 0.763 93 L CB -0.108 41.990 42.059 0.065 0.000 0.908 93 L HN -0.759 7.493 8.230 0.172 0.080 0.437 94 A N -1.643 121.251 122.820 0.124 0.000 2.169 94 A HA -0.138 4.233 4.320 0.085 0.000 0.212 94 A C 0.683 178.377 177.584 0.184 0.000 1.153 94 A CA 2.003 54.118 52.037 0.131 0.000 0.756 94 A CB -0.388 18.699 19.000 0.145 0.000 0.813 94 A HN 0.047 8.079 8.150 0.146 0.206 0.471 95 M N -4.041 115.681 119.600 0.203 0.000 2.495 95 M HA -0.059 4.609 4.480 0.315 0.000 0.237 95 M C -0.391 175.989 176.300 0.134 0.000 1.131 95 M CA 0.341 55.783 55.300 0.236 0.000 1.032 95 M CB 0.163 32.947 32.600 0.307 0.000 1.513 95 M HN -0.311 7.912 8.290 0.203 0.189 0.488 96 A N 0.797 123.657 122.820 0.066 0.000 1.854 96 A HA -0.064 4.293 4.320 0.060 0.000 0.214 96 A C -0.783 176.758 177.584 -0.072 0.000 1.192 96 A CA 2.680 54.730 52.037 0.021 0.000 0.611 96 A CB -1.931 17.083 19.000 0.022 0.000 0.832 96 A HN -0.760 7.357 8.150 0.073 0.076 0.442 97 P HA -0.069 4.236 4.420 -0.192 0.000 0.217 97 P C -0.487 176.597 177.300 -0.359 0.000 1.150 97 P CA 1.314 64.211 63.100 -0.339 0.000 0.832 97 P CB 0.069 31.455 31.700 -0.524 0.000 0.787 98 H N -2.429 116.641 119.070 -0.000 0.000 2.495 98 H HA 0.131 4.666 4.556 -0.035 0.000 0.350 98 H C -0.367 174.933 175.328 -0.048 0.000 1.202 98 H CA -0.440 55.591 56.048 -0.028 0.000 1.322 98 H CB 1.074 30.816 29.762 -0.033 0.000 1.544 98 H HN -0.419 7.555 8.280 -0.481 0.017 0.565 99 R N -2.174 118.357 120.500 0.051 0.000 2.334 99 R HA 0.133 4.441 4.340 -0.053 0.000 0.216 99 R C -0.371 175.829 176.300 -0.166 0.000 0.905 99 R CA -1.771 54.294 56.100 -0.059 0.000 1.064 99 R CB 0.303 30.559 30.300 -0.072 0.000 1.046 99 R HN -0.222 8.093 8.270 0.075 0.000 0.508 100 V N 0.092 119.929 119.914 -0.128 0.000 3.285 100 V HA -0.502 3.658 4.120 -0.239 -0.184 0.275 100 V C -0.590 175.162 176.094 -0.570 0.000 1.447 100 V CA 1.617 63.765 62.300 -0.253 0.000 1.450 100 V CB 0.097 31.848 31.823 -0.120 0.000 0.790 100 V HN -0.412 7.699 8.190 0.000 0.079 0.386 101 R N 7.086 127.263 120.500 -0.538 0.000 2.500 101 R HA 0.182 3.958 4.340 -0.940 0.000 0.277 101 R C -1.111 174.777 176.300 -0.687 0.000 1.026 101 R CA -1.289 54.401 56.100 -0.684 0.000 1.058 101 R CB 1.473 31.574 30.300 -0.331 0.000 1.078 101 R HN -0.126 7.793 8.270 -0.394 0.114 0.509 102 F N -1.385 118.331 119.950 -0.391 0.000 2.427 102 F HA 0.317 4.545 4.527 -0.499 0.000 0.346 102 F C 0.327 175.602 175.800 -0.875 0.000 1.120 102 F CA -1.640 56.003 58.000 -0.595 0.000 1.033 102 F CB 1.332 39.961 39.000 -0.618 0.000 1.126 102 F HN 0.160 7.947 8.300 -0.856 0.000 0.462 103 H N 4.693 123.361 119.070 -0.669 0.000 2.716 103 H HA 0.245 4.393 4.556 -0.679 0.000 0.260 103 H C -1.213 173.879 175.328 -0.393 0.000 1.280 103 H CA -1.137 54.559 56.048 -0.586 0.000 1.506 103 H CB 1.349 30.892 29.762 -0.365 0.000 1.514 103 H HN 0.377 8.477 8.280 -0.300 0.000 0.502 104 F N 2.985 122.992 119.950 0.095 0.000 2.516 104 F HA 0.108 4.937 4.527 0.095 -0.245 0.351 104 F C 0.830 176.701 175.800 0.117 0.000 1.208 104 F CA -0.748 57.303 58.000 0.086 0.000 1.073 104 F CB -1.435 37.581 39.000 0.028 0.000 1.203 104 F HN 0.361 7.466 8.300 -1.992 0.000 0.602 105 V N 7.158 127.227 119.914 0.258 0.000 2.162 105 V HA -0.119 4.119 4.120 0.197 0.000 0.255 105 V C -1.269 174.915 176.094 0.151 0.000 1.304 105 V CA 0.183 62.608 62.300 0.210 0.000 1.198 105 V CB -0.967 30.995 31.823 0.232 0.000 1.333 105 V HN -0.102 8.246 8.190 0.265 0.000 0.493 106 K N 0.000 120.483 120.400 0.138 0.000 2.780 106 K HA 0.000 4.364 4.320 0.074 0.000 0.191 106 K CA 0.000 56.343 56.287 0.093 0.000 0.838 106 K CB 0.000 32.545 32.500 0.075 0.000 1.064 106 K HN 0.000 8.312 8.250 0.165 0.037 0.543