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 1rge_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 4.651 4.640 0.019 0.000 0.175 1 D C 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 V N 0.433 120.386 119.914 0.064 0.000 2.546 2 V HA 0.014 4.218 4.120 0.140 0.000 0.284 2 V C 0.901 177.067 176.094 0.121 0.000 1.050 2 V CA -0.395 61.977 62.300 0.119 0.000 0.981 2 V CB 0.672 32.594 31.823 0.165 0.000 0.990 2 V HN 0.198 8.422 8.190 0.056 0.000 0.474 3 S N 7.884 123.667 115.700 0.137 0.000 3.812 3 S HA 0.087 4.608 4.470 0.085 0.000 0.195 3 S C 0.353 175.017 174.600 0.106 0.000 1.460 3 S CA -0.874 57.388 58.200 0.103 0.000 1.052 3 S CB -1.334 61.918 63.200 0.087 0.000 1.385 3 S HN 0.464 8.874 8.310 0.168 0.000 0.490 4 G N 1.933 110.796 108.800 0.105 0.000 2.697 4 G HA2 -0.422 3.588 3.960 0.084 0.000 0.240 4 G HA3 -0.422 3.582 3.960 0.074 0.000 0.240 4 G C -2.174 172.789 174.900 0.105 0.000 1.346 4 G CA -0.556 44.598 45.100 0.090 0.000 0.887 4 G HN -0.656 7.615 8.290 0.107 0.084 0.569 5 T N 1.681 116.280 114.554 0.075 0.000 2.925 5 T HA 0.682 5.272 4.350 0.082 -0.191 0.285 5 T C -0.586 174.144 174.700 0.049 0.000 1.021 5 T CA -0.454 61.685 62.100 0.064 0.000 1.042 5 T CB 2.013 70.905 68.868 0.040 0.000 1.037 5 T HN -0.117 8.160 8.240 0.062 0.000 0.481 6 V N 3.214 123.151 119.914 0.038 0.000 2.789 6 V HA 0.418 4.542 4.120 0.008 0.000 0.311 6 V C -1.695 174.390 176.094 -0.016 0.000 1.073 6 V CA -2.746 59.559 62.300 0.009 0.000 0.921 6 V CB 4.112 35.936 31.823 0.001 0.000 1.009 6 V HN 0.697 8.913 8.190 0.043 0.000 0.426 7 c N 6.994 125.578 118.600 -0.027 0.000 2.637 7 c HA 0.172 4.876 4.570 -0.027 -0.150 0.418 7 c C 1.810 175.865 174.090 -0.060 0.000 1.319 7 c CA 0.772 57.081 56.329 -0.034 0.000 1.949 7 c CB -0.535 41.958 42.510 -0.029 0.000 2.639 7 c HN 0.625 8.841 8.230 -0.023 0.000 0.594 8 L N 5.547 126.737 121.223 -0.055 0.000 2.127 8 L HA -0.287 3.996 4.340 -0.094 0.000 0.211 8 L C 1.302 178.128 176.870 -0.073 0.000 1.089 8 L CA 2.763 57.561 54.840 -0.071 0.000 0.757 8 L CB 0.230 42.259 42.059 -0.049 0.000 0.899 8 L HN 0.333 8.537 8.230 -0.043 0.000 0.434 9 S N -2.430 113.238 115.700 -0.054 0.000 2.474 9 S HA -0.240 4.203 4.470 -0.045 0.000 0.235 9 S C 1.152 175.719 174.600 -0.054 0.000 0.997 9 S CA 2.090 60.261 58.200 -0.047 0.000 0.949 9 S CB 0.225 63.405 63.200 -0.033 0.000 0.766 9 S HN -0.469 7.788 8.310 -0.046 0.025 0.517 10 A N 0.756 123.536 122.820 -0.067 0.000 2.132 10 A HA 0.111 4.397 4.320 -0.055 0.000 0.213 10 A C 0.317 177.836 177.584 -0.108 0.000 1.154 10 A CA 0.445 52.440 52.037 -0.071 0.000 0.753 10 A CB 0.550 19.515 19.000 -0.059 0.000 0.826 10 A HN -0.561 7.386 8.150 -0.069 0.161 0.469 11 L N -0.021 121.105 121.223 -0.161 0.000 2.466 11 L HA 0.141 4.308 4.340 -0.288 0.000 0.257 11 L C -2.282 174.495 176.870 -0.155 0.000 1.189 11 L CA -1.840 52.847 54.840 -0.254 0.000 0.813 11 L CB -0.685 41.132 42.059 -0.403 0.000 1.118 11 L HN -0.905 7.236 8.230 -0.148 0.000 0.471 12 P HA 0.137 4.535 4.420 -0.036 0.000 0.266 12 P C -1.144 176.133 177.300 -0.039 0.000 1.193 12 P CA -0.837 62.233 63.100 -0.049 0.000 0.770 12 P CB -0.499 31.203 31.700 0.003 0.000 0.836 13 P HA -0.217 4.191 4.420 -0.020 0.000 0.219 13 P C 1.263 178.567 177.300 0.007 0.000 1.146 13 P CA 2.167 65.262 63.100 -0.010 0.000 0.808 13 P CB 0.181 31.879 31.700 -0.004 0.000 0.779 14 E N -1.969 118.248 120.200 0.027 0.000 2.265 14 E HA -0.231 4.331 4.350 0.048 -0.183 0.196 14 E C 1.630 178.271 176.600 0.068 0.000 0.996 14 E CA 2.913 59.345 56.400 0.054 0.000 0.832 14 E CB -1.574 28.171 29.700 0.075 0.000 0.756 14 E HN 0.210 8.554 8.360 0.027 0.032 0.491 15 A N -0.930 121.921 122.820 0.051 0.000 1.933 15 A HA -0.187 4.205 4.320 0.121 0.000 0.218 15 A C 1.860 179.465 177.584 0.035 0.000 1.175 15 A CA 3.290 55.363 52.037 0.060 0.000 0.628 15 A CB -0.875 18.109 19.000 -0.026 0.000 0.814 15 A HN -0.222 7.907 8.150 0.025 0.036 0.444 16 T N 0.444 115.003 114.554 0.007 0.000 2.777 16 T HA -0.330 4.018 4.350 -0.004 0.000 0.266 16 T C 1.613 176.320 174.700 0.012 0.000 1.040 16 T CA 4.587 66.687 62.100 0.001 0.000 1.141 16 T CB -0.627 68.234 68.868 -0.011 0.000 0.868 16 T HN -0.599 7.640 8.240 -0.003 0.000 0.444 17 D N 1.668 122.083 120.400 0.024 0.000 2.104 17 D HA -0.250 4.398 4.640 0.014 0.000 0.194 17 D C 2.204 178.532 176.300 0.048 0.000 0.994 17 D CA 3.613 57.631 54.000 0.030 0.000 0.830 17 D CB -0.666 40.159 40.800 0.041 0.000 0.959 17 D HN -0.670 7.715 8.370 0.025 0.000 0.452 18 T N 3.110 117.711 114.554 0.079 0.000 2.746 18 T HA -0.273 4.166 4.350 0.149 0.000 0.267 18 T C 1.707 176.439 174.700 0.053 0.000 1.039 18 T CA 5.078 67.246 62.100 0.112 0.000 1.142 18 T CB -0.085 68.875 68.868 0.154 0.000 0.866 18 T HN -0.401 7.888 8.240 0.082 0.000 0.444 19 L N 0.435 121.673 121.223 0.025 0.000 2.083 19 L HA -0.478 3.840 4.340 -0.036 0.000 0.209 19 L C 1.687 178.539 176.870 -0.029 0.000 1.083 19 L CA 3.497 58.328 54.840 -0.015 0.000 0.752 19 L CB -0.574 41.479 42.059 -0.009 0.000 0.899 19 L HN -0.229 8.023 8.230 0.036 0.000 0.433 20 N N -0.312 118.375 118.700 -0.020 0.000 2.166 20 N HA -0.272 4.444 4.740 -0.041 0.000 0.186 20 N C 2.644 178.117 175.510 -0.061 0.000 1.019 20 N CA 3.045 56.073 53.050 -0.037 0.000 0.856 20 N CB -0.345 38.123 38.487 -0.031 0.000 0.993 20 N HN -0.360 8.015 8.380 -0.008 0.000 0.426 21 L N 0.108 121.299 121.223 -0.053 0.000 2.093 21 L HA -0.218 3.997 4.340 -0.207 0.000 0.208 21 L C 2.379 179.184 176.870 -0.109 0.000 1.085 21 L CA 2.856 57.614 54.840 -0.137 0.000 0.755 21 L CB -0.079 41.916 42.059 -0.106 0.000 0.904 21 L HN -0.532 7.688 8.230 -0.016 0.000 0.435 22 I N -0.807 119.756 120.570 -0.012 0.000 2.286 22 I HA -0.518 3.674 4.170 0.037 0.000 0.248 22 I C 2.494 178.575 176.117 -0.061 0.000 1.115 22 I CA 4.010 65.262 61.300 -0.079 0.000 1.392 22 I CB -0.383 37.438 38.000 -0.299 0.000 1.065 22 I HN 0.033 8.234 8.210 -0.015 0.000 0.418 23 A N -0.454 122.325 122.820 -0.068 0.000 1.972 23 A HA -0.202 4.088 4.320 -0.051 0.000 0.219 23 A C 1.197 178.746 177.584 -0.059 0.000 1.169 23 A CA 2.922 54.925 52.037 -0.057 0.000 0.635 23 A CB -0.366 18.603 19.000 -0.051 0.000 0.810 23 A HN -0.212 7.884 8.150 -0.070 0.013 0.446 24 S N -2.899 112.748 115.700 -0.088 0.000 2.556 24 S HA 0.012 4.437 4.470 -0.075 0.000 0.216 24 S C -0.287 174.244 174.600 -0.115 0.000 0.970 24 S CA -0.282 57.857 58.200 -0.102 0.000 0.912 24 S CB 1.290 64.414 63.200 -0.127 0.000 0.790 24 S HN -0.522 7.607 8.310 -0.105 0.118 0.504 25 D N 2.346 122.693 120.400 -0.089 0.000 2.723 25 D HA -0.353 4.386 4.640 0.165 0.000 0.236 25 D C -0.866 175.263 176.300 -0.285 0.000 1.138 25 D CA 1.155 55.148 54.000 -0.012 0.000 0.676 25 D CB -0.940 39.890 40.800 0.051 0.000 1.069 25 D HN -0.529 7.623 8.370 -0.062 0.180 0.430 26 G N -1.107 107.182 108.800 -0.851 0.000 2.584 26 G HA2 -0.319 2.647 3.960 -1.658 0.000 0.229 26 G HA3 -0.319 2.880 3.960 -1.270 0.000 0.229 26 G C -2.876 171.731 174.900 -0.489 0.000 1.320 26 G CA -0.631 43.754 45.100 -1.192 0.000 0.891 26 G HN -0.150 7.679 8.290 -0.743 0.014 0.573 27 P HA -0.006 4.276 4.420 -0.231 0.000 0.268 27 P C -1.287 175.794 177.300 -0.365 0.000 1.205 27 P CA 0.452 63.383 63.100 -0.282 0.000 0.771 27 P CB 0.293 31.924 31.700 -0.114 0.000 0.858 28 F N 1.129 121.109 119.950 0.049 0.000 2.432 28 F HA 0.234 4.802 4.527 0.070 0.000 0.329 28 F C -0.014 175.801 175.800 0.025 0.000 1.076 28 F CA -2.982 55.062 58.000 0.072 0.000 1.018 28 F CB 0.221 39.310 39.000 0.148 0.000 1.201 28 F HN -0.067 8.296 8.300 0.105 0.000 0.489 29 P HA -0.116 4.249 4.420 -0.092 0.000 0.220 29 P C -1.448 175.726 177.300 -0.209 0.000 1.152 29 P CA 1.125 64.173 63.100 -0.087 0.000 0.812 29 P CB 0.513 32.090 31.700 -0.204 0.000 0.792 30 Y N -0.934 119.460 120.300 0.157 0.000 2.409 30 Y HA 0.125 4.730 4.550 0.091 0.000 0.339 30 Y C 1.689 177.646 175.900 0.096 0.000 1.033 30 Y CA -1.218 56.946 58.100 0.106 0.000 1.094 30 Y CB 1.668 40.179 38.460 0.084 0.000 1.210 30 Y HN -0.700 7.975 8.280 0.277 -0.229 0.456 31 S N 3.236 119.081 115.700 0.240 0.000 2.419 31 S HA -0.255 4.303 4.470 0.145 0.000 0.233 31 S C 0.428 175.094 174.600 0.109 0.000 1.016 31 S CA 2.610 60.901 58.200 0.151 0.000 0.974 31 S CB -0.409 62.861 63.200 0.117 0.000 0.786 31 S HN 0.448 8.916 8.310 0.263 0.000 0.492 32 Q N -0.039 119.827 119.800 0.111 0.000 2.472 32 Q HA 0.095 4.449 4.340 0.023 0.000 0.208 32 Q C -0.524 175.452 176.000 -0.040 0.000 0.958 32 Q CA -0.167 55.658 55.803 0.036 0.000 0.932 32 Q CB -0.182 28.572 28.738 0.028 0.000 1.007 32 Q HN -0.048 8.292 8.270 0.163 0.027 0.508 33 D N -0.166 120.217 120.400 -0.029 0.000 2.425 33 D HA -0.267 4.205 4.640 -0.279 0.000 0.247 33 D C 1.028 177.041 176.300 -0.477 0.000 1.147 33 D CA 1.666 55.516 54.000 -0.250 0.000 0.879 33 D CB -0.356 40.352 40.800 -0.154 0.000 1.179 33 D HN -0.748 7.499 8.370 0.078 0.170 0.456 34 G N 4.644 112.920 108.800 -0.872 0.000 2.175 34 G HA2 -0.331 2.902 3.960 -1.212 0.000 0.244 34 G HA3 -0.331 3.337 3.960 -0.488 0.000 0.244 34 G C -0.196 174.548 174.900 -0.260 0.000 0.982 34 G CA -0.101 44.556 45.100 -0.739 0.000 0.641 34 G HN 0.580 8.209 8.290 -1.103 0.000 0.527 35 V N -2.833 116.967 119.914 -0.190 0.000 3.096 35 V HA 0.074 4.203 4.120 0.015 0.000 0.306 35 V C -0.047 176.029 176.094 -0.030 0.000 1.088 35 V CA -1.027 61.248 62.300 -0.041 0.000 1.129 35 V CB 0.456 32.258 31.823 -0.035 0.000 1.014 35 V HN -0.997 6.986 8.190 -0.250 0.057 0.486 36 V N 1.745 121.610 119.914 -0.081 0.000 2.655 36 V HA -0.155 3.777 4.120 -0.568 -0.153 0.300 36 V C 0.070 176.062 176.094 -0.170 0.000 1.044 36 V CA 1.885 63.987 62.300 -0.331 0.000 1.095 36 V CB -0.029 31.481 31.823 -0.521 0.000 0.952 36 V HN 0.065 8.233 8.190 -0.037 0.000 0.485 37 F N 8.293 128.068 119.950 -0.291 0.000 2.405 37 F HA 0.221 4.606 4.527 -0.237 0.000 0.355 37 F C -0.467 175.217 175.800 -0.193 0.000 1.121 37 F CA -1.228 56.639 58.000 -0.222 0.000 1.112 37 F CB 1.929 40.825 39.000 -0.173 0.000 1.126 37 F HN -0.092 8.036 8.300 -0.096 0.114 0.481 38 Q N 6.670 126.008 119.800 -0.769 0.000 2.432 38 Q HA -0.152 4.009 4.340 -0.298 0.000 0.205 38 Q C -0.387 175.227 176.000 -0.643 0.000 0.945 38 Q CA 1.099 56.602 55.803 -0.500 0.000 0.924 38 Q CB 0.316 28.902 28.738 -0.253 0.000 1.016 38 Q HN 0.394 8.185 8.270 -0.799 0.000 0.503 39 N N -3.314 114.568 118.700 -1.364 0.000 2.740 39 N HA -0.417 3.753 4.740 -0.949 0.000 0.248 39 N C 0.508 175.783 175.510 -0.391 0.000 1.062 39 N CA 0.637 53.200 53.050 -0.813 0.000 0.704 39 N CB -0.890 37.353 38.487 -0.407 0.000 0.968 39 N HN 0.213 7.065 8.380 -2.481 0.040 0.547 40 R N -1.864 118.408 120.500 -0.380 0.000 2.127 40 R HA -0.268 3.969 4.340 -0.171 0.000 0.238 40 R C 0.155 176.388 176.300 -0.113 0.000 1.134 40 R CA 2.669 58.650 56.100 -0.199 0.000 0.975 40 R CB -0.311 29.887 30.300 -0.170 0.000 0.865 40 R HN 0.302 8.253 8.270 -0.533 0.000 0.447 41 E N -3.832 116.317 120.200 -0.084 0.000 2.479 41 E HA 0.051 4.386 4.350 -0.025 0.000 0.193 41 E C -1.122 175.465 176.600 -0.022 0.000 1.049 41 E CA -0.485 55.901 56.400 -0.023 0.000 0.870 41 E CB -0.944 28.773 29.700 0.028 0.000 0.944 41 E HN -0.154 8.116 8.360 -0.104 0.029 0.492 42 S N -3.238 112.428 115.700 -0.057 0.000 3.587 42 S HA -0.352 4.074 4.470 -0.075 0.000 0.337 42 S C 0.035 174.611 174.600 -0.039 0.000 1.119 42 S CA 1.398 59.566 58.200 -0.053 0.000 0.976 42 S CB -1.523 61.654 63.200 -0.038 0.000 0.922 42 S HN -0.107 7.971 8.310 -0.091 0.178 0.503 43 V N -2.104 117.799 119.914 -0.019 0.000 2.453 43 V HA -0.302 3.830 4.120 0.021 0.000 0.247 43 V C -0.252 175.771 176.094 -0.119 0.000 1.048 43 V CA 2.265 64.569 62.300 0.006 0.000 1.049 43 V CB 0.702 32.624 31.823 0.166 0.000 0.672 43 V HN -0.302 7.924 8.190 -0.003 -0.038 0.457 44 L N -2.808 118.243 121.223 -0.287 0.000 2.416 44 L HA 0.286 4.377 4.340 -0.414 0.000 0.262 44 L C -2.301 174.463 176.870 -0.175 0.000 1.093 44 L CA -2.511 52.075 54.840 -0.422 0.000 0.801 44 L CB -0.520 41.002 42.059 -0.894 0.000 1.191 44 L HN -0.892 7.421 8.230 -0.280 -0.251 0.459 45 P HA -0.080 4.326 4.420 -0.024 0.000 0.265 45 P C -0.865 176.448 177.300 0.022 0.000 1.187 45 P CA 0.355 63.452 63.100 -0.006 0.000 0.766 45 P CB 0.396 32.107 31.700 0.018 0.000 0.820 46 T N 4.820 119.359 114.554 -0.024 0.000 2.853 46 T HA -0.091 4.259 4.350 -0.001 0.000 0.298 46 T C -0.923 173.713 174.700 -0.107 0.000 0.978 46 T CA 2.036 64.116 62.100 -0.032 0.000 1.152 46 T CB -0.192 68.653 68.868 -0.039 0.000 0.914 46 T HN 0.171 8.392 8.240 -0.032 0.000 0.539 47 Q N 3.980 123.707 119.800 -0.120 0.000 2.553 47 Q HA 0.251 4.423 4.340 -0.280 0.000 0.293 47 Q C -1.018 174.911 176.000 -0.118 0.000 1.038 47 Q CA -1.561 54.075 55.803 -0.278 0.000 0.777 47 Q CB 2.469 30.737 28.738 -0.783 0.000 1.487 47 Q HN -0.012 8.240 8.270 -0.031 0.000 0.426 48 S N 1.152 116.801 115.700 -0.085 0.000 2.563 48 S HA -0.093 4.396 4.470 0.031 0.000 0.284 48 S C -0.155 174.480 174.600 0.058 0.000 1.331 48 S CA 0.539 58.749 58.200 0.018 0.000 1.047 48 S CB 0.446 63.672 63.200 0.043 0.000 0.859 48 S HN 0.033 8.272 8.310 -0.118 0.000 0.514 49 Y N 3.838 124.126 120.300 -0.020 0.000 2.717 49 Y HA -0.334 4.200 4.550 -0.027 0.000 0.330 49 Y C 1.025 176.917 175.900 -0.013 0.000 1.217 49 Y CA 2.239 60.325 58.100 -0.024 0.000 1.506 49 Y CB 0.269 38.707 38.460 -0.036 0.000 1.268 49 Y HN 0.073 8.477 8.280 0.208 0.000 0.561 50 G N 6.832 115.265 108.800 -0.612 0.000 2.213 50 G HA2 -0.428 3.128 3.960 -0.674 0.000 0.226 50 G HA3 -0.428 3.399 3.960 -0.221 0.000 0.226 50 G C -0.786 173.960 174.900 -0.257 0.000 0.992 50 G CA -0.284 44.547 45.100 -0.448 0.000 0.632 50 G HN 0.535 8.338 8.290 -0.811 0.000 0.511 51 Y N 0.739 120.852 120.300 -0.311 0.000 2.224 51 Y HA -0.230 4.390 4.550 -0.194 -0.186 0.289 51 Y C -0.929 174.772 175.900 -0.332 0.000 1.146 51 Y CA 2.688 60.592 58.100 -0.326 0.000 1.182 51 Y CB 1.442 39.605 38.460 -0.495 0.000 0.983 51 Y HN -0.758 7.422 8.280 -0.056 0.066 0.524 52 Y N -5.900 114.394 120.300 -0.010 0.000 2.387 52 Y HA 0.856 5.723 4.550 0.121 -0.244 0.336 52 Y C -0.204 175.514 175.900 -0.302 0.000 1.067 52 Y CA -1.723 56.392 58.100 0.025 0.000 1.114 52 Y CB 2.041 40.621 38.460 0.201 0.000 1.208 52 Y HN -0.487 7.726 8.280 -0.072 0.024 0.458 53 H N 0.941 120.145 119.070 0.223 0.000 2.865 53 H HA 0.621 5.324 4.556 0.002 -0.145 0.372 53 H C -1.855 173.461 175.328 -0.019 0.000 1.173 53 H CA -1.142 54.930 56.048 0.041 0.000 1.147 53 H CB 4.885 34.635 29.762 -0.020 0.000 1.805 53 H HN 0.275 8.790 8.280 0.392 0.000 0.553 54 E N 0.251 120.355 120.200 -0.161 0.000 2.256 54 E HA 0.857 5.390 4.350 0.016 -0.173 0.267 54 E C -2.146 174.110 176.600 -0.574 0.000 0.892 54 E CA -2.154 54.141 56.400 -0.176 0.000 0.775 54 E CB 4.201 33.885 29.700 -0.026 0.000 1.207 54 E HN 0.234 8.467 8.360 -0.213 0.000 0.420 55 Y N 1.024 121.331 120.300 0.011 0.000 2.504 55 Y HA 0.253 4.867 4.550 -0.078 -0.110 0.344 55 Y C -0.245 175.671 175.900 0.027 0.000 1.023 55 Y CA -1.381 56.703 58.100 -0.025 0.000 1.020 55 Y CB 4.256 42.702 38.460 -0.023 0.000 1.282 55 Y HN 0.442 8.807 8.280 0.141 0.000 0.454 56 T N 5.459 120.125 114.554 0.187 0.000 2.901 56 T HA -0.022 4.368 4.350 0.066 0.000 0.301 56 T C -0.550 174.263 174.700 0.189 0.000 1.012 56 T CA 1.708 63.896 62.100 0.146 0.000 1.135 56 T CB 0.221 69.201 68.868 0.185 0.000 0.936 56 T HN 0.480 9.170 8.240 0.192 -0.335 0.539 57 V N 8.554 128.545 119.914 0.129 0.000 2.333 57 V HA 0.275 4.498 4.120 0.171 0.000 0.274 57 V C -0.512 175.660 176.094 0.129 0.000 1.028 57 V CA -1.531 60.860 62.300 0.151 0.000 0.851 57 V CB 0.175 32.108 31.823 0.184 0.000 1.000 57 V HN -0.169 8.064 8.190 0.072 0.000 0.456 58 I N 7.908 128.571 120.570 0.154 0.000 2.710 58 I HA -0.204 4.064 4.170 0.163 0.000 0.286 58 I C -0.464 175.714 176.117 0.102 0.000 1.181 58 I CA 1.444 62.834 61.300 0.149 0.000 1.430 58 I CB 0.457 38.555 38.000 0.163 0.000 1.367 58 I HN 0.297 8.606 8.210 0.165 0.000 0.577 59 T N 8.531 123.135 114.554 0.082 0.000 2.801 59 T HA 0.417 4.803 4.350 0.061 0.000 0.306 59 T C -1.720 173.013 174.700 0.057 0.000 1.020 59 T CA -1.862 60.273 62.100 0.059 0.000 0.948 59 T CB 0.288 69.178 68.868 0.037 0.000 0.962 59 T HN 0.158 8.449 8.240 0.086 0.000 0.465 60 P HA -0.143 4.307 4.420 0.050 0.000 0.265 60 P C 0.713 178.033 177.300 0.035 0.000 1.193 60 P CA 0.732 63.858 63.100 0.044 0.000 0.765 60 P CB 0.329 32.050 31.700 0.035 0.000 0.823 61 G N 1.928 110.748 108.800 0.034 0.000 2.241 61 G HA2 -0.350 3.624 3.960 0.024 0.000 0.244 61 G HA3 -0.350 3.623 3.960 0.022 0.000 0.244 61 G C -0.841 174.075 174.900 0.026 0.000 0.998 61 G CA -0.452 44.664 45.100 0.026 0.000 0.621 61 G HN 0.375 8.688 8.290 0.038 0.000 0.519 62 A N 1.259 124.097 122.820 0.030 0.000 2.371 62 A HA 0.177 4.507 4.320 0.015 0.000 0.257 62 A C -0.225 177.377 177.584 0.031 0.000 1.089 62 A CA -0.155 51.897 52.037 0.024 0.000 0.794 62 A CB 0.757 19.769 19.000 0.019 0.000 1.029 62 A HN -0.562 7.527 8.150 0.036 0.082 0.488 63 R N 0.058 120.570 120.500 0.021 0.000 2.297 63 R HA 0.037 4.399 4.340 0.037 0.000 0.197 63 R C -0.268 176.049 176.300 0.029 0.000 0.943 63 R CA 0.537 56.653 56.100 0.027 0.000 1.038 63 R CB 0.011 30.322 30.300 0.018 0.000 0.957 63 R HN 0.183 8.461 8.270 0.012 0.000 0.484 64 T N -2.584 111.977 114.554 0.011 0.000 2.841 64 T HA 0.210 4.558 4.350 -0.003 0.000 0.276 64 T C 0.284 174.960 174.700 -0.039 0.000 1.003 64 T CA -2.076 60.015 62.100 -0.014 0.000 0.995 64 T CB 1.679 70.523 68.868 -0.038 0.000 1.260 64 T HN -0.691 7.501 8.240 0.007 0.052 0.581 65 R N -1.217 119.198 120.500 -0.142 0.000 2.328 65 R HA -0.218 3.961 4.340 -0.267 0.000 0.207 65 R C 0.710 176.944 176.300 -0.111 0.000 1.056 65 R CA 1.322 57.271 56.100 -0.251 0.000 1.016 65 R CB 0.141 30.168 30.300 -0.454 0.000 0.872 65 R HN 0.265 8.446 8.270 -0.149 0.000 0.471 66 G N -1.846 106.914 108.800 -0.067 0.000 2.645 66 G HA2 -0.383 3.550 3.960 -0.045 0.000 0.239 66 G HA3 -0.383 3.556 3.960 -0.034 0.000 0.239 66 G C -0.576 174.299 174.900 -0.041 0.000 1.331 66 G CA 0.130 45.203 45.100 -0.046 0.000 0.890 66 G HN -0.145 8.047 8.290 -0.069 0.056 0.572 67 T N -2.229 112.289 114.554 -0.061 0.000 3.084 67 T HA 0.122 4.470 4.350 -0.003 0.000 0.270 67 T C -0.530 174.023 174.700 -0.245 0.000 1.008 67 T CA -0.775 61.269 62.100 -0.092 0.000 0.900 67 T CB 0.847 69.665 68.868 -0.083 0.000 1.084 67 T HN 0.202 8.406 8.240 -0.060 0.000 0.538 68 R N 1.722 122.102 120.500 -0.201 0.000 2.346 68 R HA 0.838 5.130 4.340 -0.439 -0.215 0.311 68 R C -1.025 175.127 176.300 -0.246 0.000 0.983 68 R CA -0.486 55.454 56.100 -0.266 0.000 0.880 68 R CB 1.818 32.077 30.300 -0.068 0.000 1.100 68 R HN -0.203 7.992 8.270 -0.125 0.000 0.453 69 R N 1.668 121.949 120.500 -0.364 0.000 2.739 69 R HA 0.814 5.268 4.340 -0.062 -0.152 0.271 69 R C -2.063 174.191 176.300 -0.076 0.000 1.010 69 R CA -2.159 53.831 56.100 -0.183 0.000 0.897 69 R CB 4.764 34.915 30.300 -0.249 0.000 1.236 69 R HN 0.636 8.564 8.270 -0.569 0.000 0.466 70 I N 1.187 121.828 120.570 0.119 0.000 2.404 70 I HA 0.698 5.194 4.170 0.206 -0.202 0.293 70 I C -1.370 174.899 176.117 0.252 0.000 0.992 70 I CA -1.060 60.366 61.300 0.210 0.000 1.149 70 I CB 2.757 40.894 38.000 0.227 0.000 1.315 70 I HN 0.220 8.522 8.210 0.155 0.000 0.446 71 I N 8.245 128.960 120.570 0.241 0.000 2.354 71 I HA 0.738 5.240 4.170 0.209 -0.206 0.292 71 I C -0.457 175.868 176.117 0.347 0.000 0.989 71 I CA -2.798 58.626 61.300 0.207 0.000 1.188 71 I CB 1.470 39.413 38.000 -0.095 0.000 1.342 71 I HN 0.706 9.079 8.210 0.272 0.000 0.457 72 T N 5.557 120.345 114.554 0.390 0.000 2.907 72 T HA 0.694 5.347 4.350 0.255 -0.150 0.284 72 T C -0.106 174.837 174.700 0.407 0.000 1.004 72 T CA -2.524 59.773 62.100 0.330 0.000 1.063 72 T CB 2.073 71.103 68.868 0.269 0.000 0.992 72 T HN 0.332 8.830 8.240 0.430 0.000 0.483 73 G N 1.899 110.881 108.800 0.304 0.000 2.705 73 G HA2 0.402 4.460 3.960 -0.091 0.000 0.299 73 G HA3 0.402 4.686 3.960 0.290 -0.150 0.299 73 G C -1.197 173.534 174.900 -0.281 0.000 1.315 73 G CA -1.923 43.208 45.100 0.052 0.000 1.045 73 G HN 0.098 8.537 8.290 0.249 0.000 0.517 74 E N -1.807 117.906 120.200 -0.810 0.000 2.371 74 E HA -0.056 4.092 4.350 -0.336 0.000 0.194 74 E C 0.085 176.577 176.600 -0.181 0.000 1.012 74 E CA 1.022 57.126 56.400 -0.493 0.000 0.860 74 E CB 0.315 29.631 29.700 -0.641 0.000 0.811 74 E HN 0.227 7.607 8.360 -1.633 0.000 0.502 75 A N 0.866 123.650 122.820 -0.060 0.000 2.366 75 A HA 0.103 4.429 4.320 0.011 0.000 0.249 75 A C -0.251 177.327 177.584 -0.010 0.000 1.084 75 A CA -0.225 51.822 52.037 0.017 0.000 0.794 75 A CB 0.683 19.738 19.000 0.092 0.000 1.034 75 A HN -0.654 7.656 8.150 -0.037 -0.183 0.491 76 T N -1.800 112.749 114.554 -0.007 0.000 2.867 76 T HA -0.226 4.110 4.350 -0.024 0.000 0.297 76 T C 0.096 174.782 174.700 -0.024 0.000 0.989 76 T CA 1.839 63.929 62.100 -0.017 0.000 1.159 76 T CB 0.424 69.285 68.868 -0.012 0.000 0.928 76 T HN -0.066 8.175 8.240 0.002 0.000 0.538 77 Q N -0.456 119.323 119.800 -0.035 0.000 2.468 77 Q HA -0.449 3.992 4.340 -0.050 -0.131 0.256 77 Q C -0.867 175.083 176.000 -0.084 0.000 0.984 77 Q CA 1.352 57.125 55.803 -0.050 0.000 1.110 77 Q CB -1.496 27.218 28.738 -0.040 0.000 1.527 77 Q HN 0.242 8.492 8.270 -0.034 0.000 0.535 78 E N 0.799 120.950 120.200 -0.081 0.000 1.861 78 E HA -0.077 4.128 4.350 -0.242 0.000 0.263 78 E C -2.136 174.330 176.600 -0.223 0.000 1.137 78 E CA -0.424 55.880 56.400 -0.159 0.000 0.944 78 E CB 0.028 29.727 29.700 -0.003 0.000 1.092 78 E HN -0.609 7.673 8.360 -0.051 0.048 0.420 79 D N 5.499 125.699 120.400 -0.334 0.000 2.629 79 D HA 0.655 5.415 4.640 -0.061 -0.156 0.250 79 D C -1.444 174.690 176.300 -0.277 0.000 1.126 79 D CA -0.760 53.132 54.000 -0.179 0.000 0.852 79 D CB 3.573 44.341 40.800 -0.053 0.000 1.335 79 D HN -0.436 7.720 8.370 -0.357 0.000 0.518 80 Y N 1.024 121.408 120.300 0.140 0.000 2.393 80 Y HA 0.591 5.430 4.550 0.189 -0.175 0.341 80 Y C -1.031 175.029 175.900 0.267 0.000 0.988 80 Y CA -1.850 56.363 58.100 0.187 0.000 1.078 80 Y CB 2.930 41.456 38.460 0.110 0.000 1.203 80 Y HN 0.806 9.204 8.280 0.197 0.000 0.453 81 Y N 4.534 125.008 120.300 0.289 0.000 2.342 81 Y HA 0.673 5.460 4.550 0.133 -0.157 0.334 81 Y C -1.640 174.314 175.900 0.090 0.000 1.067 81 Y CA -1.623 56.571 58.100 0.156 0.000 1.128 81 Y CB 3.227 41.732 38.460 0.075 0.000 1.200 81 Y HN 0.654 9.232 8.280 0.497 0.000 0.464 82 T N 6.985 121.094 114.554 -0.742 0.000 2.848 82 T HA 0.460 4.480 4.350 -0.694 -0.086 0.285 82 T C -1.056 172.951 174.700 -1.155 0.000 0.995 82 T CA -2.244 59.312 62.100 -0.907 0.000 0.970 82 T CB 2.068 70.268 68.868 -1.112 0.000 0.976 82 T HN 0.156 7.935 8.240 -0.769 0.000 0.441 83 G N 4.500 112.854 108.800 -0.742 0.000 3.159 83 G HA2 0.143 3.794 3.960 -0.515 0.000 0.232 83 G HA3 0.143 3.991 3.960 -0.187 0.000 0.232 83 G C -0.968 173.760 174.900 -0.285 0.000 1.116 83 G CA 0.100 44.941 45.100 -0.432 0.000 0.767 83 G HN 0.769 8.742 8.290 -0.529 0.000 0.547 84 D N -1.443 118.755 120.400 -0.338 0.000 2.804 84 D HA 0.048 4.592 4.640 -0.159 0.000 0.308 84 D C -0.451 175.712 176.300 -0.227 0.000 1.371 84 D CA -2.034 51.834 54.000 -0.220 0.000 0.823 84 D CB -0.467 40.237 40.800 -0.159 0.000 1.126 84 D HN -0.818 7.217 8.370 -0.453 0.063 0.467 85 H N 0.482 119.257 119.070 -0.492 0.000 2.756 85 H HA -0.447 3.509 4.556 -1.000 0.000 0.315 85 H C -1.283 173.777 175.328 -0.447 0.000 1.210 85 H CA 1.877 57.558 56.048 -0.611 0.000 1.150 85 H CB -2.211 27.367 29.762 -0.306 0.000 1.463 85 H HN 0.092 8.100 8.280 -0.454 0.000 0.427 86 Y N -9.811 110.214 120.300 -0.459 0.000 4.943 86 Y HA -0.546 3.427 4.550 -0.962 0.000 0.258 86 Y C -1.214 174.509 175.900 -0.296 0.000 0.930 86 Y CA 1.464 59.283 58.100 -0.468 0.000 1.902 86 Y CB -3.619 34.805 38.460 -0.060 0.000 1.386 86 Y HN -0.297 7.469 8.280 -0.858 0.000 0.558 87 A N -3.136 119.580 122.820 -0.174 0.000 1.898 87 A HA -0.070 4.260 4.320 0.017 0.000 0.214 87 A C -0.002 177.516 177.584 -0.109 0.000 1.183 87 A CA 1.250 53.242 52.037 -0.075 0.000 0.622 87 A CB 0.775 19.740 19.000 -0.058 0.000 0.824 87 A HN -0.066 8.001 8.150 -0.233 -0.058 0.444 88 T N -4.006 110.388 114.554 -0.267 0.000 2.906 88 T HA 0.224 4.556 4.350 -0.030 0.000 0.295 88 T C -1.870 172.595 174.700 -0.390 0.000 1.061 88 T CA -1.155 60.840 62.100 -0.176 0.000 1.000 88 T CB 2.604 71.429 68.868 -0.071 0.000 1.103 88 T HN -0.420 7.992 8.240 -0.364 -0.391 0.486 89 F N 0.366 120.308 119.950 -0.015 0.000 2.588 89 F HA 0.675 5.406 4.527 0.002 -0.203 0.310 89 F C -1.307 174.553 175.800 0.101 0.000 1.082 89 F CA -1.346 56.661 58.000 0.011 0.000 0.929 89 F CB 4.689 43.648 39.000 -0.068 0.000 1.254 89 F HN 0.440 8.856 8.300 0.193 0.000 0.455 90 S N 0.485 116.410 115.700 0.376 0.000 2.526 90 S HA 0.683 5.444 4.470 0.273 -0.127 0.293 90 S C -1.736 173.077 174.600 0.354 0.000 1.092 90 S CA -1.188 57.198 58.200 0.309 0.000 0.980 90 S CB 3.094 66.428 63.200 0.223 0.000 1.048 90 S HN 0.411 8.961 8.310 0.400 0.000 0.483 91 L N 5.366 126.749 121.223 0.267 0.000 2.410 91 L HA 0.105 4.581 4.340 0.017 -0.126 0.273 91 L C -1.582 175.319 176.870 0.051 0.000 1.152 91 L CA -0.046 54.855 54.840 0.102 0.000 0.855 91 L CB 1.126 43.219 42.059 0.057 0.000 1.129 91 L HN 0.070 8.448 8.230 0.248 0.000 0.463 92 I N 6.783 127.353 120.570 0.001 0.000 2.416 92 I HA 0.137 4.474 4.170 0.013 -0.158 0.288 92 I C -0.591 175.512 176.117 -0.024 0.000 1.051 92 I CA 0.265 61.565 61.300 0.000 0.000 1.375 92 I CB 0.440 38.443 38.000 0.004 0.000 1.407 92 I HN 0.282 8.463 8.210 -0.047 0.000 0.516 93 D N 7.274 127.664 120.400 -0.017 0.000 2.412 93 D HA 0.248 4.875 4.640 -0.022 0.000 0.224 93 D C -0.192 176.094 176.300 -0.023 0.000 1.093 93 D CA -1.709 52.280 54.000 -0.019 0.000 0.850 93 D CB 1.464 42.258 40.800 -0.010 0.000 1.046 93 D HN 0.312 8.674 8.370 -0.013 0.000 0.507 94 Q N 5.026 124.811 119.800 -0.025 0.000 2.482 94 Q HA -0.058 4.265 4.340 -0.028 0.000 0.209 94 Q C 0.833 176.820 176.000 -0.022 0.000 0.961 94 Q CA 1.663 57.450 55.803 -0.025 0.000 0.945 94 Q CB 0.091 28.814 28.738 -0.026 0.000 1.012 94 Q HN 0.600 8.855 8.270 -0.026 0.000 0.515 95 T N -4.196 110.347 114.554 -0.018 0.000 3.086 95 T HA 0.010 4.350 4.350 -0.016 0.000 0.250 95 T C -0.511 174.180 174.700 -0.015 0.000 1.074 95 T CA -0.264 61.827 62.100 -0.015 0.000 0.988 95 T CB 0.448 69.309 68.868 -0.012 0.000 0.988 95 T HN -0.040 8.418 8.240 -0.018 -0.229 0.530 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 8.159 8.230 -0.019 0.059 0.568