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 1jww_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTEKAEFDIE GMTCAACANR IEKRLNKIEG VANAPVNFAL ETVTVEYNPK DATA SEQUENCE EASVSDLKEA VDKLGYKLKL KGEQDSIEGR 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 V HA 0.000 4.106 4.120 -0.024 0.000 0.244 1 V C 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 2 T N -1.036 113.483 114.554 -0.059 0.000 2.906 2 T HA 0.283 4.545 4.350 -0.147 0.000 0.295 2 T C -1.629 173.006 174.700 -0.107 0.000 1.061 2 T CA -0.876 61.166 62.100 -0.095 0.000 1.000 2 T CB 2.392 71.231 68.868 -0.048 0.000 1.103 2 T HN -0.419 7.796 8.240 -0.042 0.000 0.486 3 E N 1.774 121.865 120.200 -0.181 0.000 2.199 3 E HA 0.247 4.542 4.350 -0.091 0.000 0.269 3 E C -1.381 175.171 176.600 -0.080 0.000 0.899 3 E CA -1.101 55.210 56.400 -0.149 0.000 0.772 3 E CB 3.382 32.950 29.700 -0.219 0.000 1.155 3 E HN 0.605 8.665 8.360 -0.297 0.121 0.408 4 K N 4.501 124.892 120.400 -0.015 0.000 2.290 4 K HA 0.426 4.951 4.320 0.086 -0.153 0.250 4 K C -1.306 175.328 176.600 0.057 0.000 1.092 4 K CA -0.868 55.445 56.287 0.044 0.000 1.006 4 K CB -0.212 32.304 32.500 0.026 0.000 1.549 4 K HN 0.536 8.769 8.250 -0.028 0.000 0.436 5 A N 4.231 127.133 122.820 0.136 0.000 2.306 5 A HA 0.381 4.671 4.320 -0.051 0.000 0.330 5 A C -2.293 175.310 177.584 0.030 0.000 1.146 5 A CA -2.210 49.857 52.037 0.049 0.000 0.827 5 A CB 2.875 21.963 19.000 0.147 0.000 1.178 5 A HN 0.970 9.266 8.150 0.243 0.000 0.490 6 E N -0.250 119.792 120.200 -0.262 0.000 2.256 6 E HA 0.989 5.596 4.350 0.161 -0.160 0.267 6 E C -1.220 175.075 176.600 -0.509 0.000 0.892 6 E CA -1.609 54.701 56.400 -0.151 0.000 0.775 6 E CB 4.371 34.038 29.700 -0.056 0.000 1.207 6 E HN 0.027 8.152 8.360 -0.390 0.000 0.420 7 F N -0.022 119.951 119.950 0.037 0.000 2.578 7 F HA 0.519 5.255 4.527 0.030 -0.191 0.311 7 F C -1.365 174.456 175.800 0.034 0.000 1.094 7 F CA -1.533 56.486 58.000 0.033 0.000 0.923 7 F CB 3.522 42.539 39.000 0.029 0.000 1.230 7 F HN 1.043 9.563 8.300 0.366 0.000 0.450 8 D N 1.381 121.890 120.400 0.180 0.000 2.192 8 D HA 0.473 5.177 4.640 0.108 0.000 0.246 8 D C -1.000 175.377 176.300 0.128 0.000 1.042 8 D CA -0.606 53.465 54.000 0.117 0.000 0.847 8 D CB 3.025 43.864 40.800 0.064 0.000 1.186 8 D HN 0.773 9.241 8.370 0.163 0.000 0.461 9 I N 1.915 122.552 120.570 0.111 0.000 2.362 9 I HA 0.421 4.827 4.170 0.161 -0.139 0.289 9 I C -0.207 175.966 176.117 0.093 0.000 0.994 9 I CA -2.418 58.959 61.300 0.128 0.000 1.158 9 I CB 0.032 38.108 38.000 0.126 0.000 1.315 9 I HN -0.313 7.952 8.210 0.092 0.000 0.451 10 E N 6.887 127.154 120.200 0.111 0.000 2.149 10 E HA 0.290 4.670 4.350 0.050 0.000 0.255 10 E C -0.902 175.759 176.600 0.101 0.000 0.888 10 E CA -0.808 55.640 56.400 0.080 0.000 0.742 10 E CB 1.325 31.067 29.700 0.070 0.000 1.164 10 E HN 0.264 8.712 8.360 0.147 0.000 0.422 11 G N 3.124 111.943 108.800 0.031 0.000 3.118 11 G HA2 -0.187 3.783 3.960 0.018 0.000 0.105 11 G HA3 -0.187 3.812 3.960 0.065 0.000 0.105 11 G C -1.992 172.821 174.900 -0.145 0.000 1.918 11 G CA 0.792 45.887 45.100 -0.008 0.000 1.038 11 G HN 0.228 8.519 8.290 0.001 0.000 0.293 12 M N -0.679 118.687 119.600 -0.390 0.000 2.654 12 M HA 0.524 4.868 4.480 -0.227 0.000 0.310 12 M C -1.629 174.504 176.300 -0.277 0.000 1.211 12 M CA -0.907 54.158 55.300 -0.391 0.000 0.947 12 M CB 2.297 34.535 32.600 -0.604 0.000 1.647 12 M HN -0.594 7.324 8.290 -0.620 0.000 0.481 13 T N 1.992 116.450 114.554 -0.159 0.000 3.223 13 T HA 0.325 4.640 4.350 -0.060 0.000 0.334 13 T C -1.172 173.514 174.700 -0.023 0.000 0.940 13 T CA 0.681 62.741 62.100 -0.067 0.000 1.272 13 T CB -0.029 68.819 68.868 -0.034 0.000 0.982 13 T HN 0.118 8.271 8.240 -0.145 0.000 0.512 14 C N 6.644 125.937 119.300 -0.011 0.000 2.891 14 C HA 0.367 4.852 4.460 0.043 0.000 0.342 14 C C -0.911 174.092 174.990 0.021 0.000 1.126 14 C CA -1.676 57.349 59.018 0.012 0.000 1.322 14 C CB 3.392 31.115 27.740 -0.029 0.000 1.763 14 C HN -0.132 8.078 8.230 -0.032 0.000 0.491 15 A N 6.569 129.393 122.820 0.007 0.000 1.884 15 A HA -0.380 3.783 4.320 -0.262 0.000 0.219 15 A C 0.765 178.228 177.584 -0.202 0.000 1.197 15 A CA 3.562 55.484 52.037 -0.192 0.000 0.637 15 A CB -0.207 18.620 19.000 -0.289 0.000 0.827 15 A HN 0.932 9.106 8.150 0.040 0.000 0.450 16 A N -3.915 118.832 122.820 -0.122 0.000 1.898 16 A HA -0.198 4.045 4.320 -0.128 0.000 0.214 16 A C 1.314 178.869 177.584 -0.049 0.000 1.183 16 A CA 2.392 54.372 52.037 -0.096 0.000 0.622 16 A CB -0.502 18.457 19.000 -0.068 0.000 0.824 16 A HN 0.121 8.218 8.150 -0.087 0.000 0.444 17 C N -1.226 118.057 119.300 -0.028 0.000 2.436 17 C HA -0.389 4.089 4.460 0.030 0.000 0.277 17 C C 2.348 177.374 174.990 0.059 0.000 1.241 17 C CA 4.167 63.192 59.018 0.012 0.000 1.721 17 C CB 0.012 27.736 27.740 -0.026 0.000 2.043 17 C HN -0.186 8.020 8.230 -0.040 0.000 0.472 18 A N 0.031 122.872 122.820 0.035 0.000 1.917 18 A HA -0.338 4.080 4.320 0.163 0.000 0.219 18 A C 1.432 179.055 177.584 0.066 0.000 1.182 18 A CA 2.953 55.047 52.037 0.095 0.000 0.633 18 A CB -0.899 18.183 19.000 0.137 0.000 0.819 18 A HN 0.669 8.714 8.150 -0.003 0.104 0.448 19 N N -2.872 115.816 118.700 -0.020 0.000 2.192 19 N HA -0.440 4.273 4.740 -0.046 0.000 0.188 19 N C 1.657 177.165 175.510 -0.003 0.000 1.013 19 N CA 3.157 56.181 53.050 -0.044 0.000 0.863 19 N CB 0.050 38.477 38.487 -0.099 0.000 0.990 19 N HN 0.157 8.308 8.380 -0.066 0.189 0.430 20 R N -0.726 119.787 120.500 0.022 0.000 2.096 20 R HA -0.328 4.013 4.340 0.001 0.000 0.235 20 R C 1.805 178.113 176.300 0.014 0.000 1.127 20 R CA 2.948 59.060 56.100 0.021 0.000 0.968 20 R CB -0.488 29.836 30.300 0.040 0.000 0.861 20 R HN -0.314 7.824 8.270 0.039 0.155 0.440 21 I N -1.066 119.531 120.570 0.045 0.000 2.113 21 I HA -0.616 3.537 4.170 -0.028 0.000 0.242 21 I C 1.455 177.565 176.117 -0.011 0.000 1.057 21 I CA 3.865 65.174 61.300 0.015 0.000 1.314 21 I CB -1.258 36.783 38.000 0.068 0.000 1.022 21 I HN 0.083 8.253 8.210 0.095 0.098 0.408 22 E N -1.193 119.013 120.200 0.010 0.000 2.065 22 E HA -0.427 3.928 4.350 0.008 0.000 0.201 22 E C 2.905 179.497 176.600 -0.013 0.000 1.016 22 E CA 3.477 59.880 56.400 0.005 0.000 0.818 22 E CB -0.679 29.029 29.700 0.015 0.000 0.749 22 E HN -0.254 8.122 8.360 0.027 0.000 0.453 23 K N -0.869 119.521 120.400 -0.016 0.000 2.025 23 K HA -0.205 4.104 4.320 -0.018 0.000 0.207 23 K C 2.690 179.268 176.600 -0.036 0.000 1.049 23 K CA 2.437 58.711 56.287 -0.022 0.000 0.933 23 K CB -0.451 32.037 32.500 -0.019 0.000 0.714 23 K HN -0.600 7.637 8.250 -0.012 0.006 0.438 24 R N -1.149 119.322 120.500 -0.048 0.000 2.127 24 R HA -0.302 3.998 4.340 -0.067 0.000 0.238 24 R C 2.561 178.805 176.300 -0.093 0.000 1.134 24 R CA 2.768 58.824 56.100 -0.073 0.000 0.975 24 R CB -0.195 30.049 30.300 -0.092 0.000 0.865 24 R HN 0.047 8.187 8.270 -0.039 0.107 0.447 25 L N -2.741 118.427 121.223 -0.093 0.000 2.127 25 L HA -0.082 4.167 4.340 -0.151 0.000 0.203 25 L C 1.707 178.537 176.870 -0.066 0.000 1.080 25 L CA 2.410 57.183 54.840 -0.112 0.000 0.768 25 L CB 0.282 42.267 42.059 -0.125 0.000 0.924 25 L HN 0.425 8.596 8.230 -0.074 0.015 0.444 26 N N -1.017 117.661 118.700 -0.037 0.000 2.443 26 N HA -0.299 4.439 4.740 -0.003 0.000 0.184 26 N C 1.180 176.679 175.510 -0.018 0.000 1.037 26 N CA 2.438 55.479 53.050 -0.015 0.000 0.896 26 N CB -0.476 38.007 38.487 -0.006 0.000 0.959 26 N HN 0.219 8.404 8.380 -0.036 0.174 0.442 27 K N -1.856 118.525 120.400 -0.032 0.000 2.074 27 K HA -0.256 4.050 4.320 -0.023 0.000 0.209 27 K C 0.845 177.429 176.600 -0.028 0.000 1.048 27 K CA 0.924 57.192 56.287 -0.032 0.000 0.926 27 K CB -0.237 32.236 32.500 -0.045 0.000 0.713 27 K HN -0.420 7.768 8.250 -0.042 0.037 0.444 28 I N -0.404 120.144 120.570 -0.037 0.000 2.821 28 I HA -0.291 3.863 4.170 -0.026 0.000 0.294 28 I C 1.080 177.204 176.117 0.012 0.000 1.210 28 I CA 1.153 62.440 61.300 -0.022 0.000 1.430 28 I CB 0.105 38.080 38.000 -0.043 0.000 1.356 28 I HN -0.090 7.954 8.210 -0.054 0.134 0.563 29 E N 7.336 127.548 120.200 0.020 0.000 2.047 29 E HA -0.257 4.105 4.350 0.020 0.000 0.191 29 E C 1.417 178.046 176.600 0.048 0.000 0.987 29 E CA 2.993 59.410 56.400 0.028 0.000 0.799 29 E CB -0.167 29.546 29.700 0.022 0.000 0.752 29 E HN 0.403 8.771 8.360 0.013 0.000 0.449 30 G N -0.610 108.235 108.800 0.076 0.000 3.452 30 G HA2 0.013 4.067 3.960 0.066 0.000 0.258 30 G HA3 0.013 4.043 3.960 0.117 0.000 0.258 30 G C -2.148 172.837 174.900 0.141 0.000 1.305 30 G CA -0.498 44.661 45.100 0.099 0.000 1.514 30 G HN 0.096 8.433 8.290 0.080 0.000 0.593 31 V N 0.053 120.034 119.914 0.112 0.000 2.713 31 V HA -0.036 4.210 4.120 0.209 0.000 0.307 31 V C -1.411 174.733 176.094 0.083 0.000 1.052 31 V CA -1.035 61.341 62.300 0.127 0.000 0.967 31 V CB 2.625 34.499 31.823 0.085 0.000 1.019 31 V HN -0.400 7.737 8.190 0.076 0.098 0.459 32 A N 7.431 130.302 122.820 0.085 0.000 2.016 32 A HA 0.170 4.516 4.320 0.044 0.000 0.202 32 A C -0.675 176.943 177.584 0.056 0.000 1.632 32 A CA 0.432 52.503 52.037 0.056 0.000 0.891 32 A CB 1.563 20.589 19.000 0.043 0.000 1.103 32 A HN 1.017 9.237 8.150 0.117 0.000 0.547 33 N N -3.498 115.245 118.700 0.071 0.000 2.525 33 N HA 0.161 4.933 4.740 0.054 0.000 0.270 33 N C -2.517 173.041 175.510 0.080 0.000 1.321 33 N CA -0.157 52.932 53.050 0.066 0.000 0.797 33 N CB 4.348 42.870 38.487 0.059 0.000 1.529 33 N HN -0.124 8.202 8.380 0.090 0.108 0.491 34 A N -0.843 122.017 122.820 0.068 0.000 3.453 34 A HA 0.541 5.052 4.320 0.089 -0.138 0.262 34 A C -2.300 175.329 177.584 0.077 0.000 1.026 34 A CA -1.581 50.497 52.037 0.068 0.000 0.938 34 A CB 0.841 19.859 19.000 0.030 0.000 1.246 34 A HN 0.522 8.708 8.150 0.060 0.000 0.546 35 P HA 0.141 4.630 4.420 0.114 0.000 0.244 35 P C -1.394 175.972 177.300 0.110 0.000 1.769 35 P CA -0.828 62.332 63.100 0.101 0.000 1.102 35 P CB -1.367 30.383 31.700 0.082 0.000 1.937 36 V N -1.508 118.485 119.914 0.133 0.000 3.051 36 V HA -0.102 4.083 4.120 0.109 0.000 0.306 36 V C -0.647 175.527 176.094 0.133 0.000 1.083 36 V CA -1.436 60.945 62.300 0.134 0.000 1.104 36 V CB 0.688 32.594 31.823 0.139 0.000 1.027 36 V HN -0.293 7.937 8.190 0.130 0.037 0.483 37 N N 2.795 121.517 118.700 0.037 0.000 2.430 37 N HA 0.245 4.725 4.740 -0.434 0.000 0.292 37 N C -0.820 174.647 175.510 -0.072 0.000 1.051 37 N CA -0.542 52.406 53.050 -0.170 0.000 0.917 37 N CB 1.740 40.130 38.487 -0.161 0.000 1.164 37 N HN 0.132 8.548 8.380 0.060 0.000 0.484 38 F N -1.817 118.141 119.950 0.013 0.000 2.739 38 F HA 0.271 4.795 4.527 -0.006 0.000 0.345 38 F C -1.823 173.973 175.800 -0.007 0.000 1.373 38 F CA -1.715 56.285 58.000 -0.000 0.000 1.160 38 F CB -1.637 37.363 39.000 -0.000 0.000 1.137 38 F HN 0.316 7.772 8.300 -1.408 0.000 0.524 39 A N -1.097 121.698 122.820 -0.042 0.000 1.608 39 A HA 0.010 4.337 4.320 0.012 0.000 0.188 39 A C 0.228 177.784 177.584 -0.047 0.000 2.043 39 A CA 0.083 52.098 52.037 -0.035 0.000 1.646 39 A CB 0.901 19.858 19.000 -0.071 0.000 1.588 39 A HN -0.601 7.456 8.150 -0.061 0.057 0.277 40 L N -1.503 119.673 121.223 -0.079 0.000 2.418 40 L HA -0.125 4.188 4.340 -0.045 0.000 0.218 40 L C -0.291 176.566 176.870 -0.022 0.000 1.125 40 L CA 1.037 55.844 54.840 -0.055 0.000 0.835 40 L CB -0.561 41.454 42.059 -0.074 0.000 0.953 40 L HN -0.044 8.105 8.230 -0.135 0.000 0.454 41 E N -6.101 114.093 120.200 -0.010 0.000 2.468 41 E HA -0.352 4.010 4.350 0.021 0.000 0.264 41 E C -1.338 175.285 176.600 0.039 0.000 1.069 41 E CA 0.550 56.960 56.400 0.015 0.000 0.768 41 E CB -2.347 27.358 29.700 0.009 0.000 1.332 41 E HN 0.328 8.632 8.360 -0.020 0.044 0.398 42 T N -6.249 108.332 114.554 0.045 0.000 2.971 42 T HA 0.638 5.194 4.350 0.100 -0.146 0.304 42 T C -1.549 173.214 174.700 0.105 0.000 1.038 42 T CA -1.442 60.704 62.100 0.076 0.000 1.007 42 T CB 2.874 71.770 68.868 0.047 0.000 1.055 42 T HN -0.719 7.537 8.240 0.026 0.000 0.451 43 V N 5.862 125.877 119.914 0.169 0.000 2.539 43 V HA 0.303 4.504 4.120 0.135 0.000 0.292 43 V C -1.324 174.943 176.094 0.288 0.000 1.045 43 V CA -0.892 61.517 62.300 0.181 0.000 0.945 43 V CB 2.502 34.396 31.823 0.119 0.000 0.993 43 V HN 0.911 9.226 8.190 0.208 0.000 0.464 44 T N 8.285 122.973 114.554 0.223 0.000 2.881 44 T HA 0.470 5.168 4.350 0.320 -0.155 0.291 44 T C -1.265 173.573 174.700 0.231 0.000 0.990 44 T CA -0.296 61.950 62.100 0.244 0.000 0.976 44 T CB 1.551 70.501 68.868 0.138 0.000 0.970 44 T HN 0.223 8.555 8.240 0.153 0.000 0.438 45 V N 5.820 125.942 119.914 0.347 0.000 2.588 45 V HA 0.261 4.489 4.120 0.181 0.000 0.304 45 V C -2.244 174.043 176.094 0.321 0.000 1.042 45 V CA -1.367 61.111 62.300 0.297 0.000 0.877 45 V CB 3.519 35.501 31.823 0.265 0.000 0.996 45 V HN 1.156 9.536 8.190 0.494 0.107 0.425 46 E N 7.408 127.745 120.200 0.228 0.000 2.103 46 E HA 0.642 5.267 4.350 0.123 -0.200 0.254 46 E C -1.399 175.315 176.600 0.191 0.000 0.940 46 E CA -1.345 55.150 56.400 0.158 0.000 0.771 46 E CB 0.680 30.437 29.700 0.095 0.000 1.153 46 E HN 0.724 9.093 8.360 0.187 0.103 0.428 47 Y N 2.549 122.887 120.300 0.063 0.000 2.615 47 Y HA 0.650 5.283 4.550 0.034 -0.063 0.341 47 Y C -2.804 173.124 175.900 0.046 0.000 1.089 47 Y CA -3.452 54.677 58.100 0.048 0.000 1.049 47 Y CB 3.103 41.591 38.460 0.046 0.000 1.296 47 Y HN 0.448 8.745 8.280 0.028 0.000 0.470 48 N N -0.427 118.112 118.700 -0.267 0.000 2.438 48 N HA 0.338 4.865 4.740 -0.355 0.000 0.282 48 N C -0.876 174.486 175.510 -0.246 0.000 1.037 48 N CA -2.970 49.913 53.050 -0.278 0.000 0.942 48 N CB 0.613 39.053 38.487 -0.078 0.000 1.136 48 N HN 0.699 9.003 8.380 0.050 0.106 0.481 49 P HA 0.252 4.973 4.420 0.230 -0.163 0.225 49 P C -1.300 176.022 177.300 0.037 0.000 1.768 49 P CA -0.438 62.667 63.100 0.007 0.000 0.943 49 P CB -1.313 30.375 31.700 -0.021 0.000 1.936 50 K N 0.190 120.621 120.400 0.052 0.000 2.362 50 K HA 0.000 4.342 4.320 0.036 0.000 0.203 50 K C 0.822 177.460 176.600 0.064 0.000 1.198 50 K CA 0.578 56.891 56.287 0.044 0.000 0.908 50 K CB 1.639 34.151 32.500 0.020 0.000 1.236 50 K HN 0.044 8.433 8.250 0.074 -0.095 0.487 51 E N -0.939 119.313 120.200 0.088 0.000 2.132 51 E HA -0.010 4.372 4.350 0.053 0.000 0.193 51 E C -0.232 176.417 176.600 0.082 0.000 0.951 51 E CA 1.062 57.507 56.400 0.075 0.000 0.843 51 E CB 2.228 31.969 29.700 0.069 0.000 0.807 51 E HN -0.400 8.274 8.360 0.103 -0.252 0.467 52 A N -3.363 119.538 122.820 0.134 0.000 2.464 52 A HA 0.335 4.681 4.320 0.044 0.000 0.268 52 A C -2.520 175.161 177.584 0.160 0.000 1.244 52 A CA -0.926 51.163 52.037 0.086 0.000 0.871 52 A CB 1.985 20.987 19.000 0.002 0.000 1.400 52 A HN -0.419 7.858 8.150 0.212 0.000 0.455 53 S N -3.903 111.816 115.700 0.031 0.000 2.671 53 S HA 0.356 5.034 4.470 0.347 0.000 0.277 53 S C 1.121 175.658 174.600 -0.105 0.000 1.165 53 S CA -0.716 57.538 58.200 0.091 0.000 0.822 53 S CB 3.016 66.279 63.200 0.105 0.000 1.150 53 S HN -0.254 8.012 8.310 -0.074 0.000 0.479 54 V N -1.094 118.860 119.914 0.066 0.000 2.317 54 V HA -0.395 3.818 4.120 0.154 0.000 0.251 54 V C 1.310 177.444 176.094 0.066 0.000 1.065 54 V CA 3.923 66.318 62.300 0.158 0.000 1.049 54 V CB -0.591 31.407 31.823 0.292 0.000 0.651 54 V HN 0.140 8.470 8.190 0.233 0.000 0.450 55 S N 0.794 116.519 115.700 0.041 0.000 2.368 55 S HA -0.410 4.078 4.470 0.029 0.000 0.225 55 S C 1.551 176.130 174.600 -0.035 0.000 1.030 55 S CA 5.160 63.369 58.200 0.014 0.000 0.999 55 S CB -0.560 62.651 63.200 0.019 0.000 0.844 55 S HN -0.322 8.006 8.310 0.057 0.016 0.459 56 D N 1.562 121.925 120.400 -0.062 0.000 2.078 56 D HA -0.233 4.368 4.640 -0.066 0.000 0.193 56 D C 1.909 178.126 176.300 -0.139 0.000 0.990 56 D CA 3.333 57.279 54.000 -0.089 0.000 0.827 56 D CB 0.088 40.834 40.800 -0.089 0.000 0.975 56 D HN -0.784 7.456 8.370 -0.055 0.097 0.451 57 L N -2.956 118.137 121.223 -0.216 0.000 2.056 57 L HA -0.187 4.008 4.340 -0.242 0.000 0.207 57 L C 1.843 178.555 176.870 -0.264 0.000 1.078 57 L CA 3.060 57.726 54.840 -0.290 0.000 0.749 57 L CB -0.978 40.806 42.059 -0.458 0.000 0.901 57 L HN -0.471 7.613 8.230 -0.244 0.000 0.433 58 K N -0.651 119.626 120.400 -0.205 0.000 2.077 58 K HA -0.528 3.709 4.320 -0.138 0.000 0.213 58 K C 1.824 178.356 176.600 -0.113 0.000 1.051 58 K CA 3.701 59.918 56.287 -0.116 0.000 0.929 58 K CB -0.573 31.924 32.500 -0.006 0.000 0.715 58 K HN 0.278 8.419 8.250 -0.182 0.000 0.451 59 E N -1.238 118.902 120.200 -0.100 0.000 2.077 59 E HA -0.291 4.012 4.350 -0.078 0.000 0.193 59 E C 1.938 178.465 176.600 -0.122 0.000 0.989 59 E CA 2.987 59.332 56.400 -0.092 0.000 0.800 59 E CB -0.198 29.459 29.700 -0.071 0.000 0.746 59 E HN -0.408 7.751 8.360 -0.100 0.141 0.452 60 A N -0.494 122.241 122.820 -0.141 0.000 1.892 60 A HA -0.292 3.950 4.320 -0.129 0.000 0.218 60 A C 2.551 180.012 177.584 -0.205 0.000 1.188 60 A CA 3.294 55.239 52.037 -0.155 0.000 0.631 60 A CB -0.750 18.156 19.000 -0.156 0.000 0.822 60 A HN -0.067 7.923 8.150 -0.143 0.074 0.447 61 V N -1.660 118.108 119.914 -0.243 0.000 2.307 61 V HA -0.540 3.307 4.120 -0.455 0.000 0.245 61 V C 1.950 177.815 176.094 -0.381 0.000 1.045 61 V CA 4.441 66.526 62.300 -0.359 0.000 1.024 61 V CB -0.617 31.032 31.823 -0.289 0.000 0.651 61 V HN -0.105 7.952 8.190 -0.222 0.000 0.449 62 D N -0.144 120.124 120.400 -0.220 0.000 2.149 62 D HA -0.267 4.468 4.640 -0.151 -0.185 0.198 62 D C 3.046 179.252 176.300 -0.157 0.000 0.990 62 D CA 2.965 56.871 54.000 -0.156 0.000 0.839 62 D CB -0.095 40.655 40.800 -0.084 0.000 0.948 62 D HN 0.101 8.196 8.370 -0.173 0.172 0.460 63 K N -0.139 120.169 120.400 -0.154 0.000 2.097 63 K HA -0.189 4.079 4.320 -0.087 0.000 0.205 63 K C 2.335 178.852 176.600 -0.140 0.000 1.050 63 K CA 1.832 58.047 56.287 -0.119 0.000 0.938 63 K CB -0.194 32.245 32.500 -0.102 0.000 0.718 63 K HN 0.019 8.050 8.250 -0.162 0.121 0.442 64 L N -5.195 115.888 121.223 -0.234 0.000 2.127 64 L HA -0.295 3.966 4.340 -0.133 0.000 0.211 64 L C 0.901 177.667 176.870 -0.173 0.000 1.089 64 L CA 1.713 56.401 54.840 -0.254 0.000 0.757 64 L CB 0.339 42.104 42.059 -0.490 0.000 0.899 64 L HN -0.511 7.445 8.230 -0.291 0.099 0.434 65 G N -5.604 103.080 108.800 -0.194 0.000 3.134 65 G HA2 -0.108 3.855 3.960 -0.013 0.000 0.195 65 G HA3 -0.108 3.907 3.960 0.092 0.000 0.195 65 G C -1.545 173.389 174.900 0.057 0.000 1.054 65 G CA -0.408 44.688 45.100 -0.007 0.000 0.828 65 G HN -0.301 7.666 8.290 -0.272 0.159 0.462 66 Y N -0.870 119.428 120.300 -0.004 0.000 2.376 66 Y HA 0.346 4.898 4.550 0.004 0.000 0.325 66 Y C -1.170 174.731 175.900 0.002 0.000 1.199 66 Y CA -2.607 55.494 58.100 0.002 0.000 1.206 66 Y CB 0.644 39.108 38.460 0.005 0.000 1.229 66 Y HN -0.858 7.162 8.280 -0.433 0.000 0.480 67 K N -0.646 119.852 120.400 0.163 0.000 2.118 67 K HA 0.277 4.607 4.320 0.017 0.000 0.264 67 K C -0.948 175.715 176.600 0.106 0.000 1.000 67 K CA -1.140 55.194 56.287 0.078 0.000 0.929 67 K CB 1.979 34.520 32.500 0.067 0.000 1.021 67 K HN 0.337 8.707 8.250 0.199 0.000 0.463 68 L N 0.124 121.386 121.223 0.065 0.000 2.388 68 L HA 0.580 5.142 4.340 0.137 -0.140 0.264 68 L C -0.943 176.002 176.870 0.125 0.000 0.998 68 L CA -1.047 53.853 54.840 0.100 0.000 0.817 68 L CB 3.849 45.927 42.059 0.031 0.000 1.338 68 L HN 0.074 8.325 8.230 0.036 0.000 0.414 69 K N 2.481 122.990 120.400 0.181 0.000 2.551 69 K HA 0.306 4.739 4.320 0.189 0.000 0.269 69 K C -2.322 174.380 176.600 0.170 0.000 0.949 69 K CA -1.811 54.576 56.287 0.166 0.000 0.849 69 K CB 3.879 36.431 32.500 0.086 0.000 1.411 69 K HN 0.029 8.408 8.250 0.216 0.000 0.432 70 L N 2.896 124.149 121.223 0.051 0.000 2.483 70 L HA -0.050 4.054 4.340 -0.607 -0.128 0.275 70 L C 0.012 176.795 176.870 -0.146 0.000 1.220 70 L CA 1.459 56.149 54.840 -0.250 0.000 0.833 70 L CB 0.633 42.526 42.059 -0.277 0.000 1.102 70 L HN 0.279 8.553 8.230 0.074 0.000 0.490 71 K N 2.796 123.074 120.400 -0.203 0.000 2.267 71 K HA 0.203 4.484 4.320 -0.066 0.000 0.213 71 K C -0.124 176.405 176.600 -0.119 0.000 1.060 71 K CA 0.246 56.466 56.287 -0.111 0.000 0.935 71 K CB 1.994 34.449 32.500 -0.075 0.000 1.096 71 K HN 0.785 8.726 8.250 -0.363 0.091 0.468 72 G N -2.469 106.236 108.800 -0.159 0.000 4.103 72 G HA2 0.150 4.043 3.960 -0.111 0.000 0.123 72 G HA3 0.150 4.060 3.960 -0.082 0.000 0.123 72 G C -1.714 173.108 174.900 -0.130 0.000 1.189 72 G CA 0.845 45.873 45.100 -0.119 0.000 1.111 72 G HN -0.636 7.525 8.290 -0.215 0.000 0.399 73 E N -0.840 119.303 120.200 -0.095 0.000 2.439 73 E HA 0.270 4.676 4.350 -0.071 -0.099 0.279 73 E C -2.132 174.447 176.600 -0.035 0.000 1.077 73 E CA -1.347 55.015 56.400 -0.063 0.000 0.849 73 E CB 2.190 31.864 29.700 -0.044 0.000 1.408 73 E HN -0.138 8.174 8.360 -0.080 0.000 0.457 74 Q N 0.940 120.735 119.800 -0.009 0.000 2.308 74 Q HA -0.469 3.990 4.340 0.019 -0.108 0.313 74 Q C -0.069 175.929 176.000 -0.003 0.000 1.075 74 Q CA 1.388 57.194 55.803 0.006 0.000 0.995 74 Q CB 0.135 28.882 28.738 0.014 0.000 1.107 74 Q HN -0.111 8.156 8.270 -0.004 0.000 0.380 75 D N 3.511 123.910 120.400 -0.001 0.000 5.703 75 D HA -0.354 4.283 4.640 -0.005 0.000 0.317 75 D C -0.857 175.436 176.300 -0.011 0.000 2.508 75 D CA 1.718 55.715 54.000 -0.006 0.000 1.333 75 D CB 0.148 40.945 40.800 -0.005 0.000 1.145 75 D HN 0.654 9.465 8.370 0.005 -0.438 1.293 76 S N -0.514 115.180 115.700 -0.011 0.000 2.492 76 S HA 0.105 4.565 4.470 -0.016 0.000 0.218 76 S C -0.089 174.503 174.600 -0.013 0.000 1.016 76 S CA 1.869 60.061 58.200 -0.013 0.000 0.916 76 S CB 0.810 64.003 63.200 -0.011 0.000 0.791 76 S HN 0.159 8.463 8.310 -0.010 0.000 0.513 77 I N -0.410 120.153 120.570 -0.011 0.000 3.621 77 I HA 0.101 4.265 4.170 -0.011 0.000 0.208 77 I C -0.979 175.133 176.117 -0.009 0.000 0.501 77 I CA -0.797 60.497 61.300 -0.010 0.000 3.078 77 I CB 0.648 38.643 38.000 -0.009 0.000 1.484 77 I HN -0.217 8.435 8.210 -0.010 -0.448 0.533 78 E N 0.435 120.630 120.200 -0.008 0.000 2.106 78 E HA -0.245 4.101 4.350 -0.006 0.000 0.175 78 E C -0.377 176.218 176.600 -0.008 0.000 1.448 78 E CA -0.345 56.051 56.400 -0.007 0.000 0.672 78 E CB -0.244 29.453 29.700 -0.005 0.000 1.057 78 E HN 0.128 8.484 8.360 -0.007 0.000 0.321 79 G N -0.205 108.590 108.800 -0.008 0.000 2.367 79 G HA2 -0.109 3.844 3.960 -0.011 0.000 0.282 79 G HA3 -0.109 3.845 3.960 -0.009 0.000 0.282 79 G C -0.926 173.969 174.900 -0.008 0.000 1.140 79 G CA 0.213 45.307 45.100 -0.009 0.000 1.088 79 G HN 0.157 8.442 8.290 -0.008 0.000 0.431 80 R N 0.000 120.495 120.500 -0.009 0.000 2.786 80 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 80 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 80 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 80 R HN 0.000 8.264 8.270 -0.010 0.000 0.535