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 1kcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEGPSLL KGMSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 1 K C 0.000 176.601 176.600 0.002 0.000 0.000 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 1 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 2 S N 2.076 117.775 115.700 -0.002 0.000 2.378 2 S HA -0.177 4.413 4.470 0.005 -0.117 0.229 2 S C -0.239 174.370 174.600 0.016 0.000 1.052 2 S CA 4.831 63.030 58.200 -0.002 0.000 1.084 2 S CB -2.222 60.965 63.200 -0.023 0.000 0.950 2 S HN 0.504 8.810 8.310 -0.006 0.000 0.440 3 P HA -0.210 4.286 4.420 0.127 0.000 0.216 3 P C 1.958 179.307 177.300 0.081 0.000 1.157 3 P CA 3.147 66.296 63.100 0.082 0.000 0.880 3 P CB -0.200 31.535 31.700 0.059 0.000 0.791 4 E N -2.383 117.830 120.200 0.022 0.000 2.047 4 E HA -0.399 3.925 4.350 -0.043 0.000 0.191 4 E C 2.477 179.072 176.600 -0.009 0.000 0.987 4 E CA 3.412 59.804 56.400 -0.013 0.000 0.799 4 E CB -0.582 29.108 29.700 -0.017 0.000 0.752 4 E HN -0.045 8.209 8.360 0.015 0.115 0.449 5 E N 0.483 120.689 120.200 0.009 0.000 2.017 5 E HA -0.278 4.068 4.350 -0.007 0.000 0.193 5 E C 2.526 179.147 176.600 0.035 0.000 0.997 5 E CA 3.057 59.463 56.400 0.010 0.000 0.804 5 E CB -0.442 29.265 29.700 0.012 0.000 0.757 5 E HN 0.002 8.368 8.360 0.012 0.000 0.448 6 L N -1.029 120.250 121.223 0.094 0.000 1.971 6 L HA -0.490 3.967 4.340 0.195 0.000 0.215 6 L C 2.214 179.237 176.870 0.255 0.000 1.072 6 L CA 3.497 58.468 54.840 0.219 0.000 0.758 6 L CB -0.415 41.810 42.059 0.277 0.000 0.889 6 L HN 0.401 8.572 8.230 0.078 0.106 0.433 7 K N -0.913 119.564 120.400 0.129 0.000 2.009 7 K HA -0.520 3.572 4.320 -0.381 0.000 0.210 7 K C 2.353 178.888 176.600 -0.108 0.000 1.049 7 K CA 3.840 59.985 56.287 -0.236 0.000 0.929 7 K CB -0.355 31.793 32.500 -0.586 0.000 0.714 7 K HN 0.240 8.461 8.250 0.135 0.110 0.440 8 G N -1.948 106.803 108.800 -0.081 0.000 2.513 8 G HA2 -0.324 3.589 3.960 -0.079 0.000 0.219 8 G HA3 -0.324 3.600 3.960 -0.060 0.000 0.219 8 G C 2.022 176.876 174.900 -0.078 0.000 1.160 8 G CA 2.241 47.299 45.100 -0.070 0.000 0.767 8 G HN 0.267 8.404 8.290 -0.069 0.112 0.571 9 I N 2.354 122.856 120.570 -0.113 0.000 2.252 9 I HA -0.462 3.508 4.170 -0.334 0.000 0.245 9 I C 1.105 177.021 176.117 -0.335 0.000 1.102 9 I CA 3.620 64.725 61.300 -0.324 0.000 1.385 9 I CB -0.134 37.618 38.000 -0.414 0.000 1.064 9 I HN -0.334 7.837 8.210 -0.066 0.000 0.414 10 F N 1.240 121.053 119.950 -0.228 0.000 2.095 10 F HA -0.568 3.899 4.527 -0.101 0.000 0.298 10 F C 1.493 177.258 175.800 -0.059 0.000 1.104 10 F CA 4.472 62.420 58.000 -0.087 0.000 1.232 10 F CB 0.058 39.129 39.000 0.117 0.000 0.987 10 F HN 0.325 8.521 8.300 0.136 0.186 0.475 11 E N -0.997 119.328 120.200 0.209 0.000 2.049 11 E HA -0.468 4.002 4.350 0.201 0.000 0.198 11 E C 2.423 179.057 176.600 0.057 0.000 1.007 11 E CA 3.636 60.109 56.400 0.121 0.000 0.809 11 E CB -0.393 29.323 29.700 0.027 0.000 0.749 11 E HN 0.233 8.676 8.360 0.139 0.000 0.450 12 K N -0.758 119.659 120.400 0.028 0.000 2.026 12 K HA -0.264 4.092 4.320 0.061 0.000 0.208 12 K C 2.981 179.684 176.600 0.171 0.000 1.048 12 K CA 3.064 59.397 56.287 0.077 0.000 0.929 12 K CB -0.242 32.303 32.500 0.076 0.000 0.713 12 K HN -0.642 7.600 8.250 -0.014 0.000 0.439 13 Y N -1.691 118.551 120.300 -0.097 0.000 2.163 13 Y HA -0.233 4.247 4.550 -0.116 0.000 0.288 13 Y C 3.007 178.781 175.900 -0.211 0.000 1.136 13 Y CA 0.135 58.138 58.100 -0.161 0.000 1.147 13 Y CB -1.027 37.306 38.460 -0.213 0.000 0.987 13 Y HN -0.098 8.229 8.280 0.079 0.000 0.509 14 A N -0.098 122.644 122.820 -0.130 0.000 1.940 14 A HA -0.325 3.934 4.320 -0.239 -0.083 0.219 14 A C 2.222 179.780 177.584 -0.044 0.000 1.176 14 A CA 2.547 54.478 52.037 -0.176 0.000 0.631 14 A CB -0.797 18.096 19.000 -0.179 0.000 0.814 14 A HN 0.714 8.651 8.150 -0.171 0.111 0.446 15 A N -1.626 121.194 122.820 0.000 0.000 1.948 15 A HA -0.313 4.016 4.320 0.014 0.000 0.220 15 A C 2.288 179.867 177.584 -0.008 0.000 1.177 15 A CA 2.738 54.780 52.037 0.009 0.000 0.636 15 A CB -0.715 18.297 19.000 0.021 0.000 0.815 15 A HN 0.140 8.295 8.150 0.017 0.005 0.449 16 K N -1.349 119.037 120.400 -0.023 0.000 2.063 16 K HA -0.277 4.024 4.320 -0.032 0.000 0.208 16 K C 1.535 178.109 176.600 -0.042 0.000 1.048 16 K CA 2.528 58.791 56.287 -0.041 0.000 0.928 16 K CB -0.083 32.374 32.500 -0.073 0.000 0.713 16 K HN -0.105 7.993 8.250 -0.019 0.140 0.442 17 E N -2.248 117.922 120.200 -0.050 0.000 2.359 17 E HA 0.033 4.360 4.350 -0.039 0.000 0.187 17 E C 0.527 177.117 176.600 -0.017 0.000 1.081 17 E CA -0.765 55.610 56.400 -0.041 0.000 0.929 17 E CB -0.355 29.308 29.700 -0.063 0.000 1.086 17 E HN -0.394 7.785 8.360 -0.059 0.146 0.462 18 G N 0.800 109.594 108.800 -0.009 0.000 5.229 18 G HA2 -0.533 3.463 3.960 0.003 0.000 0.250 18 G HA3 -0.533 3.430 3.960 0.004 0.000 0.250 18 G C -0.502 174.409 174.900 0.017 0.000 1.380 18 G CA 0.751 45.853 45.100 0.004 0.000 0.933 18 G HN 0.297 8.368 8.290 -0.014 0.210 0.731 19 D N 3.729 124.145 120.400 0.027 0.000 2.338 19 D HA 0.386 5.053 4.640 0.045 0.000 0.255 19 D C 0.009 176.356 176.300 0.078 0.000 1.237 19 D CA -3.116 50.914 54.000 0.051 0.000 0.883 19 D CB 0.173 41.008 40.800 0.058 0.000 1.087 19 D HN -0.332 7.987 8.370 0.020 0.063 0.485 20 P HA -0.095 4.389 4.420 0.106 0.000 0.228 20 P C 0.012 177.474 177.300 0.270 0.000 1.151 20 P CA 1.460 64.638 63.100 0.130 0.000 0.770 20 P CB 0.526 32.277 31.700 0.085 0.000 0.786 21 N N -2.702 116.144 118.700 0.244 0.000 2.446 21 N HA -0.094 4.837 4.740 0.318 0.000 0.179 21 N C -1.129 174.679 175.510 0.496 0.000 1.054 21 N CA 1.804 55.046 53.050 0.319 0.000 0.905 21 N CB 1.024 39.618 38.487 0.177 0.000 0.973 21 N HN 0.071 8.859 8.380 0.162 -0.311 0.448 22 Q N -2.262 117.745 119.800 0.345 0.000 2.322 22 Q HA 0.399 4.937 4.340 0.330 0.000 0.265 22 Q C -1.780 174.229 176.000 0.016 0.000 0.985 22 Q CA -1.518 54.425 55.803 0.235 0.000 0.849 22 Q CB 1.584 30.391 28.738 0.116 0.000 1.274 22 Q HN -0.138 8.110 8.270 0.235 0.163 0.449 23 L N 2.520 123.682 121.223 -0.101 0.000 2.230 23 L HA 0.373 4.598 4.340 -0.341 -0.090 0.255 23 L C -2.129 174.636 176.870 -0.176 0.000 1.039 23 L CA -1.891 52.718 54.840 -0.386 0.000 0.846 23 L CB 4.278 45.710 42.059 -1.046 0.000 1.419 23 L HN 0.757 8.955 8.230 0.127 0.108 0.435 24 S N -1.172 114.420 115.700 -0.179 0.000 2.569 24 S HA 0.557 5.093 4.470 -0.050 -0.096 0.280 24 S C 0.632 175.176 174.600 -0.094 0.000 1.111 24 S CA -1.241 56.904 58.200 -0.091 0.000 0.887 24 S CB 2.979 66.145 63.200 -0.057 0.000 1.095 24 S HN -0.180 8.050 8.310 -0.229 -0.057 0.476 25 K N 4.487 124.876 120.400 -0.019 0.000 2.108 25 K HA -0.529 3.829 4.320 0.064 0.000 0.219 25 K C 1.861 178.457 176.600 -0.006 0.000 1.054 25 K CA 3.945 60.249 56.287 0.030 0.000 0.945 25 K CB -0.528 32.017 32.500 0.075 0.000 0.728 25 K HN 0.711 8.971 8.250 0.017 0.000 0.462 26 E N -1.920 118.264 120.200 -0.026 0.000 2.086 26 E HA -0.328 4.010 4.350 -0.019 0.000 0.200 26 E C 3.058 179.618 176.600 -0.065 0.000 1.012 26 E CA 3.238 59.613 56.400 -0.040 0.000 0.812 26 E CB -0.779 28.887 29.700 -0.055 0.000 0.743 26 E HN 0.402 8.732 8.360 -0.027 0.014 0.453 27 E N -1.563 118.576 120.200 -0.102 0.000 2.051 27 E HA -0.168 4.083 4.350 -0.164 0.000 0.189 27 E C 2.336 178.922 176.600 -0.023 0.000 0.979 27 E CA 1.717 58.050 56.400 -0.113 0.000 0.803 27 E CB 0.051 29.656 29.700 -0.158 0.000 0.761 27 E HN -0.303 7.980 8.360 -0.109 0.012 0.451 28 L N 0.859 122.009 121.223 -0.121 0.000 2.030 28 L HA -0.518 3.643 4.340 -0.299 0.000 0.222 28 L C 2.016 178.875 176.870 -0.018 0.000 1.082 28 L CA 4.002 58.724 54.840 -0.197 0.000 0.785 28 L CB -0.228 41.647 42.059 -0.307 0.000 0.895 28 L HN 0.327 8.352 8.230 -0.163 0.108 0.439 29 K N -2.407 118.013 120.400 0.034 0.000 2.032 29 K HA -0.264 4.281 4.320 0.118 -0.154 0.209 29 K C 2.447 179.105 176.600 0.096 0.000 1.048 29 K CA 3.026 59.364 56.287 0.085 0.000 0.927 29 K CB -0.651 31.893 32.500 0.074 0.000 0.712 29 K HN 0.183 8.441 8.250 0.014 0.000 0.441 30 L N -0.480 120.797 121.223 0.091 0.000 2.017 30 L HA -0.249 4.149 4.340 0.098 0.000 0.208 30 L C 1.699 178.696 176.870 0.213 0.000 1.073 30 L CA 3.037 57.956 54.840 0.132 0.000 0.745 30 L CB -0.404 41.707 42.059 0.087 0.000 0.894 30 L HN -0.503 7.640 8.230 0.061 0.123 0.432 31 L N -1.507 119.881 121.223 0.276 0.000 2.012 31 L HA -0.434 3.994 4.340 0.146 0.000 0.210 31 L C 1.930 178.900 176.870 0.167 0.000 1.073 31 L CA 3.099 58.054 54.840 0.193 0.000 0.748 31 L CB -0.151 41.988 42.059 0.134 0.000 0.891 31 L HN 0.017 8.413 8.230 0.277 0.000 0.431 32 L N -2.593 118.742 121.223 0.188 0.000 1.976 32 L HA -0.506 3.942 4.340 0.181 0.000 0.209 32 L C 2.664 179.604 176.870 0.117 0.000 1.071 32 L CA 2.947 57.891 54.840 0.172 0.000 0.746 32 L CB -0.346 41.821 42.059 0.180 0.000 0.890 32 L HN 0.232 8.460 8.230 0.172 0.106 0.432 33 Q N -1.598 118.268 119.800 0.109 0.000 2.152 33 Q HA -0.385 4.000 4.340 0.076 0.000 0.206 33 Q C 3.255 179.301 176.000 0.075 0.000 0.985 33 Q CA 3.203 59.057 55.803 0.085 0.000 0.863 33 Q CB -0.083 28.703 28.738 0.079 0.000 0.904 33 Q HN 0.259 8.600 8.270 0.119 0.000 0.422 34 T N 3.099 117.705 114.554 0.087 0.000 2.685 34 T HA -0.462 3.928 4.350 0.067 0.000 0.268 34 T C 2.027 176.758 174.700 0.051 0.000 1.034 34 T CA 4.764 66.906 62.100 0.070 0.000 1.149 34 T CB -0.495 68.417 68.868 0.073 0.000 0.860 34 T HN 0.236 8.535 8.240 0.109 0.006 0.449 35 E N 1.006 121.238 120.200 0.053 0.000 2.265 35 E HA -0.329 4.039 4.350 0.031 0.000 0.196 35 E C 2.419 179.038 176.600 0.033 0.000 0.996 35 E CA 2.243 58.666 56.400 0.038 0.000 0.832 35 E CB -0.394 29.327 29.700 0.034 0.000 0.756 35 E HN -0.192 8.104 8.360 0.067 0.105 0.491 36 G N 0.150 108.973 108.800 0.038 0.000 2.666 36 G HA2 -0.202 3.776 3.960 0.029 0.000 0.215 36 G HA3 -0.202 3.825 3.960 0.037 -0.044 0.215 36 G C -1.276 173.640 174.900 0.028 0.000 1.294 36 G CA 2.722 47.842 45.100 0.033 0.000 0.811 36 G HN 0.275 8.423 8.290 0.048 0.170 0.594 37 P HA -0.168 4.266 4.420 0.023 0.000 0.217 37 P C 0.519 177.832 177.300 0.022 0.000 1.151 37 P CA 2.391 65.507 63.100 0.026 0.000 0.849 37 P CB -0.048 31.669 31.700 0.029 0.000 0.787 38 S N -3.271 112.442 115.700 0.023 0.000 2.362 38 S HA -0.087 4.392 4.470 0.016 0.000 0.221 38 S C 0.842 175.450 174.600 0.014 0.000 1.032 38 S CA 3.126 61.337 58.200 0.017 0.000 0.973 38 S CB 0.760 63.971 63.200 0.017 0.000 0.849 38 S HN -0.059 8.183 8.310 0.027 0.084 0.465 39 L N -3.949 117.283 121.223 0.015 0.000 3.360 39 L HA 0.253 4.599 4.340 0.009 0.000 0.303 39 L C -1.127 175.750 176.870 0.011 0.000 1.218 39 L CA -0.287 54.559 54.840 0.011 0.000 1.059 39 L CB 1.666 43.730 42.059 0.008 0.000 1.468 39 L HN -0.203 7.915 8.230 0.018 0.123 0.614 40 L N -2.140 119.092 121.223 0.015 0.000 3.597 40 L HA -0.336 4.098 4.340 0.019 -0.082 0.440 40 L C -0.478 176.401 176.870 0.015 0.000 1.277 40 L CA 0.990 55.839 54.840 0.016 0.000 0.852 40 L CB -2.197 39.870 42.059 0.013 0.000 1.708 40 L HN 0.115 8.260 8.230 0.018 0.096 0.885 41 K N -2.418 117.992 120.400 0.017 0.000 2.761 41 K HA 0.228 4.555 4.320 0.012 0.000 0.196 41 K C -0.962 175.650 176.600 0.020 0.000 1.134 41 K CA -1.104 55.191 56.287 0.013 0.000 1.082 41 K CB 0.991 33.495 32.500 0.006 0.000 0.768 41 K HN -0.045 8.081 8.250 0.020 0.137 0.475 42 G N -1.334 107.485 108.800 0.032 0.000 2.495 42 G HA2 0.169 4.189 3.960 0.049 0.000 0.219 42 G HA3 0.169 4.304 3.960 0.054 -0.143 0.219 42 G C -0.505 174.428 174.900 0.056 0.000 1.875 42 G CA -0.226 44.903 45.100 0.048 0.000 0.757 42 G HN -0.268 8.041 8.290 0.031 0.000 0.682 43 M N 3.245 122.878 119.600 0.055 0.000 3.254 43 M HA 0.024 4.751 4.480 0.075 -0.201 0.257 43 M C -1.002 175.329 176.300 0.050 0.000 1.490 43 M CA 0.633 55.969 55.300 0.060 0.000 1.620 43 M CB -1.275 31.358 32.600 0.055 0.000 1.157 43 M HN 0.143 8.463 8.290 0.050 0.000 0.541 44 S N 5.630 121.362 115.700 0.053 0.000 4.143 44 S HA 0.343 4.837 4.470 0.041 0.000 0.215 44 S C 0.581 175.213 174.600 0.054 0.000 1.163 44 S CA -0.188 58.038 58.200 0.044 0.000 1.458 44 S CB 0.807 64.026 63.200 0.031 0.000 1.636 44 S HN 0.287 8.581 8.310 0.063 0.053 0.716 45 T N 2.287 116.868 114.554 0.044 0.000 2.624 45 T HA -0.298 4.075 4.350 0.038 0.000 0.268 45 T C 2.015 176.765 174.700 0.084 0.000 1.041 45 T CA 3.660 65.787 62.100 0.046 0.000 1.159 45 T CB -0.507 68.378 68.868 0.029 0.000 0.863 45 T HN 0.182 8.442 8.240 0.033 0.000 0.434 46 L N -0.202 121.081 121.223 0.099 0.000 1.963 46 L HA -0.477 3.993 4.340 0.217 0.000 0.220 46 L C 2.128 179.171 176.870 0.289 0.000 1.076 46 L CA 3.354 58.301 54.840 0.177 0.000 0.772 46 L CB -1.281 40.833 42.059 0.090 0.000 0.892 46 L HN -0.138 8.129 8.230 0.063 0.000 0.435 47 D N -1.359 119.164 120.400 0.205 0.000 2.144 47 D HA -0.264 4.563 4.640 0.313 0.000 0.200 47 D C 2.787 179.189 176.300 0.170 0.000 0.978 47 D CA 3.658 57.788 54.000 0.217 0.000 0.833 47 D CB -0.398 40.489 40.800 0.145 0.000 0.961 47 D HN -0.346 8.110 8.370 0.143 0.000 0.470 48 E N 1.068 121.333 120.200 0.110 0.000 2.023 48 E HA -0.357 4.026 4.350 0.055 0.000 0.196 48 E C 2.799 179.418 176.600 0.033 0.000 1.003 48 E CA 3.072 59.509 56.400 0.061 0.000 0.809 48 E CB 0.025 29.750 29.700 0.040 0.000 0.755 48 E HN 0.054 8.477 8.360 0.104 0.000 0.449 49 L N -1.457 119.780 121.223 0.024 0.000 2.046 49 L HA -0.220 4.206 4.340 -0.090 -0.140 0.208 49 L C 2.488 179.209 176.870 -0.249 0.000 1.077 49 L CA 2.851 57.640 54.840 -0.086 0.000 0.747 49 L CB -0.711 41.301 42.059 -0.079 0.000 0.896 49 L HN 0.269 8.540 8.230 0.069 0.000 0.432 50 F N -0.676 119.313 119.950 0.065 0.000 2.216 50 F HA -0.472 4.105 4.527 0.083 0.000 0.300 50 F C 2.445 178.279 175.800 0.057 0.000 1.085 50 F CA 4.713 62.763 58.000 0.083 0.000 1.326 50 F CB -0.481 38.601 39.000 0.136 0.000 1.027 50 F HN 0.373 8.802 8.300 0.216 0.000 0.497 51 E N -0.382 119.858 120.200 0.068 0.000 2.072 51 E HA -0.424 3.964 4.350 0.064 0.000 0.191 51 E C 2.297 178.886 176.600 -0.018 0.000 0.985 51 E CA 3.680 60.104 56.400 0.040 0.000 0.801 51 E CB -0.422 29.306 29.700 0.047 0.000 0.750 51 E HN 0.492 8.703 8.360 0.094 0.205 0.452 52 E N 0.431 120.598 120.200 -0.055 0.000 2.038 52 E HA -0.361 3.963 4.350 -0.044 0.000 0.195 52 E C 2.679 179.220 176.600 -0.098 0.000 1.000 52 E CA 3.044 59.401 56.400 -0.072 0.000 0.803 52 E CB -0.165 29.486 29.700 -0.082 0.000 0.750 52 E HN -0.329 7.929 8.360 -0.054 0.069 0.448 53 L N -1.598 119.516 121.223 -0.183 0.000 2.079 53 L HA -0.427 3.828 4.340 -0.142 0.000 0.210 53 L C 2.058 178.885 176.870 -0.073 0.000 1.081 53 L CA 3.030 57.760 54.840 -0.183 0.000 0.752 53 L CB -0.473 41.349 42.059 -0.395 0.000 0.896 53 L HN 0.332 8.403 8.230 -0.264 0.000 0.433 54 D N -0.592 119.790 120.400 -0.030 0.000 2.117 54 D HA -0.297 4.363 4.640 0.033 0.000 0.197 54 D C 2.446 178.748 176.300 0.003 0.000 0.987 54 D CA 3.569 57.580 54.000 0.017 0.000 0.829 54 D CB 0.060 40.889 40.800 0.048 0.000 0.961 54 D HN 0.201 8.360 8.370 -0.045 0.184 0.460 55 K N -2.112 118.282 120.400 -0.009 0.000 2.057 55 K HA -0.281 4.038 4.320 -0.002 0.000 0.206 55 K C 2.691 179.283 176.600 -0.013 0.000 1.050 55 K CA 2.610 58.892 56.287 -0.009 0.000 0.935 55 K CB 0.029 32.522 32.500 -0.012 0.000 0.715 55 K HN -0.012 8.145 8.250 -0.017 0.083 0.439 56 N N -2.257 116.429 118.700 -0.024 0.000 2.120 56 N HA -0.216 4.513 4.740 -0.018 0.000 0.188 56 N C 0.894 176.397 175.510 -0.012 0.000 1.024 56 N CA 2.125 55.162 53.050 -0.022 0.000 0.852 56 N CB 0.992 39.458 38.487 -0.035 0.000 1.003 56 N HN 0.058 8.417 8.380 -0.035 0.000 0.424 57 G N -1.666 107.130 108.800 -0.007 0.000 2.327 57 G HA2 -0.282 3.834 3.960 0.009 0.000 0.159 57 G HA3 -0.282 3.680 3.960 0.003 0.000 0.159 57 G C -0.459 174.448 174.900 0.012 0.000 1.056 57 G CA -0.461 44.642 45.100 0.004 0.000 0.751 57 G HN 0.003 8.100 8.290 -0.014 0.185 0.488 58 D N 1.552 121.961 120.400 0.015 0.000 2.097 58 D HA -0.208 4.447 4.640 0.026 0.000 0.195 58 D C 1.743 178.072 176.300 0.049 0.000 0.989 58 D CA 2.410 56.430 54.000 0.033 0.000 0.827 58 D CB 0.589 41.413 40.800 0.039 0.000 0.966 58 D HN -0.005 8.367 8.370 0.003 0.000 0.456 59 G N -0.657 108.178 108.800 0.058 0.000 4.754 59 G HA2 -0.493 3.493 3.960 0.044 0.000 0.222 59 G HA3 -0.493 3.486 3.960 0.032 0.000 0.222 59 G C -1.000 173.930 174.900 0.050 0.000 1.377 59 G CA 0.685 45.813 45.100 0.047 0.000 0.942 59 G HN 0.254 8.583 8.290 0.065 0.000 0.671 60 E N 3.601 123.833 120.200 0.052 0.000 2.197 60 E HA 0.352 4.819 4.350 0.024 -0.103 0.281 60 E C -0.890 175.761 176.600 0.085 0.000 0.995 60 E CA -0.632 55.797 56.400 0.048 0.000 0.808 60 E CB 1.686 31.410 29.700 0.040 0.000 1.093 60 E HN -0.135 8.169 8.360 0.053 0.088 0.394 61 V N 4.577 124.542 119.914 0.084 0.000 2.524 61 V HA 0.367 4.584 4.120 0.162 0.000 0.297 61 V C -1.072 175.139 176.094 0.195 0.000 1.035 61 V CA -1.766 60.615 62.300 0.135 0.000 0.867 61 V CB 2.452 34.345 31.823 0.118 0.000 1.004 61 V HN 1.087 9.190 8.190 0.042 0.112 0.426 62 S N 7.577 123.396 115.700 0.198 0.000 2.585 62 S HA 0.275 5.096 4.470 0.327 -0.155 0.273 62 S C 1.127 175.825 174.600 0.164 0.000 1.339 62 S CA 0.304 58.644 58.200 0.233 0.000 1.028 62 S CB 0.984 64.269 63.200 0.142 0.000 0.906 62 S HN 0.294 8.699 8.310 0.158 0.000 0.528 63 F N 5.483 125.377 119.950 -0.092 0.000 2.091 63 F HA -0.441 3.553 4.527 -0.889 0.000 0.299 63 F C 1.150 176.860 175.800 -0.151 0.000 1.103 63 F CA 5.014 62.670 58.000 -0.574 0.000 1.228 63 F CB 0.318 38.774 39.000 -0.908 0.000 0.984 63 F HN 0.726 9.170 8.300 0.240 0.000 0.477 64 E N -1.270 118.817 120.200 -0.188 0.000 2.007 64 E HA -0.442 3.775 4.350 -0.221 0.000 0.194 64 E C 2.043 178.545 176.600 -0.163 0.000 0.999 64 E CA 4.268 60.575 56.400 -0.155 0.000 0.811 64 E CB -1.320 28.383 29.700 0.004 0.000 0.762 64 E HN 0.388 8.761 8.360 0.022 0.000 0.450 65 E N -0.336 119.842 120.200 -0.037 0.000 2.048 65 E HA -0.318 4.046 4.350 0.023 0.000 0.202 65 E C 2.277 178.921 176.600 0.073 0.000 1.021 65 E CA 3.160 59.582 56.400 0.037 0.000 0.825 65 E CB -0.669 29.092 29.700 0.100 0.000 0.756 65 E HN 0.031 8.392 8.360 0.001 0.000 0.454 66 F N 1.045 120.909 119.950 -0.143 0.000 2.027 66 F HA -0.548 3.972 4.527 -0.012 0.000 0.297 66 F C 1.460 177.082 175.800 -0.297 0.000 1.129 66 F CA 3.489 61.360 58.000 -0.214 0.000 1.195 66 F CB -0.165 38.638 39.000 -0.328 0.000 0.960 66 F HN 0.210 8.586 8.300 0.127 0.000 0.485 67 Q N -0.929 118.479 119.800 -0.654 0.000 2.045 67 Q HA -0.442 3.352 4.340 -0.910 0.000 0.206 67 Q C 2.423 178.197 176.000 -0.376 0.000 0.991 67 Q CA 3.650 59.017 55.803 -0.727 0.000 0.851 67 Q CB 0.097 28.334 28.738 -0.835 0.000 0.911 67 Q HN 0.217 7.964 8.270 -0.689 0.110 0.418 68 V N -2.546 117.229 119.914 -0.232 0.000 2.295 68 V HA -0.524 3.524 4.120 -0.120 0.000 0.246 68 V C 1.777 177.827 176.094 -0.073 0.000 1.049 68 V CA 3.691 65.919 62.300 -0.119 0.000 1.024 68 V CB -0.346 31.435 31.823 -0.070 0.000 0.648 68 V HN 0.137 8.183 8.190 -0.241 0.000 0.447 69 L N -0.252 120.961 121.223 -0.016 0.000 1.971 69 L HA -0.505 3.857 4.340 0.036 0.000 0.215 69 L C 2.227 179.128 176.870 0.051 0.000 1.072 69 L CA 3.259 58.142 54.840 0.070 0.000 0.758 69 L CB -0.681 41.523 42.059 0.243 0.000 0.889 69 L HN -0.024 8.201 8.230 -0.009 0.000 0.433 70 V N -4.212 115.701 119.914 -0.002 0.000 2.287 70 V HA -0.610 3.572 4.120 0.104 0.000 0.248 70 V C 1.622 177.670 176.094 -0.076 0.000 1.053 70 V CA 4.341 66.612 62.300 -0.048 0.000 1.027 70 V CB -0.457 31.188 31.823 -0.297 0.000 0.646 70 V HN 0.297 8.429 8.190 -0.096 0.000 0.447 71 K N -1.368 118.958 120.400 -0.122 0.000 2.097 71 K HA -0.297 3.978 4.320 -0.077 0.000 0.205 71 K C 2.024 178.595 176.600 -0.050 0.000 1.050 71 K CA 3.206 59.441 56.287 -0.086 0.000 0.938 71 K CB -0.442 31.999 32.500 -0.098 0.000 0.718 71 K HN -0.225 7.917 8.250 -0.180 0.000 0.442 72 K N 0.275 120.649 120.400 -0.043 0.000 2.026 72 K HA -0.241 4.064 4.320 -0.026 0.000 0.208 72 K C 2.553 179.143 176.600 -0.017 0.000 1.048 72 K CA 2.936 59.207 56.287 -0.026 0.000 0.929 72 K CB 0.046 32.533 32.500 -0.022 0.000 0.713 72 K HN -0.170 8.048 8.250 -0.053 0.000 0.439 73 I N -5.530 115.035 120.570 -0.009 0.000 2.493 73 I HA -0.216 3.948 4.170 -0.010 0.000 0.254 73 I C 0.783 176.897 176.117 -0.004 0.000 1.160 73 I CA 1.882 63.179 61.300 -0.005 0.000 1.445 73 I CB -0.209 37.791 38.000 0.000 0.000 1.086 73 I HN -0.030 8.178 8.210 -0.004 0.000 0.433 74 S N 0.071 115.766 115.700 -0.007 0.000 2.357 74 S HA -0.160 4.309 4.470 -0.001 0.000 0.221 74 S C 0.630 175.224 174.600 -0.011 0.000 1.031 74 S CA 2.211 60.406 58.200 -0.008 0.000 0.982 74 S CB 0.554 63.745 63.200 -0.015 0.000 0.853 74 S HN -0.337 7.868 8.310 -0.012 0.098 0.458 75 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 75 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 75 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 75 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 75 Q HN 0.000 8.258 8.270 -0.020 0.000 0.481