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 1ny9_10_A DATA FIRST_RESID 160 DATA SEQUENCE WQRIQDEADE LTRRFVALMD AGEPADSEGA MDAAEDHRQG IARNHYDCGY DATA SEQUENCE EMHTCLGEMY VSDERFTRNI DAAKPGLAAY MRDAILANAV RHTP 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 160 W HA 0.000 4.643 4.660 -0.029 0.000 0.303 160 W C 0.000 176.506 176.519 -0.022 0.000 1.175 160 W CA 0.000 57.331 57.345 -0.024 0.000 1.226 160 W CB 0.000 29.443 29.460 -0.028 0.000 1.126 161 Q N 4.200 124.097 119.800 0.161 0.000 2.394 161 Q HA 0.189 4.571 4.340 0.070 0.000 0.248 161 Q C 0.167 176.229 176.000 0.103 0.000 0.992 161 Q CA 0.119 55.978 55.803 0.093 0.000 0.888 161 Q CB 0.660 29.428 28.738 0.050 0.000 1.257 161 Q HN 0.143 8.496 8.270 0.139 0.000 0.462 162 R N 1.116 121.657 120.500 0.069 0.000 2.062 162 R HA -0.148 4.227 4.340 0.059 0.000 0.226 162 R C -0.381 175.946 176.300 0.046 0.000 1.125 162 R CA 0.458 56.591 56.100 0.055 0.000 0.966 162 R CB 0.205 30.530 30.300 0.041 0.000 0.861 162 R HN 0.328 8.632 8.270 0.056 0.000 0.433 163 I N -4.287 116.308 120.570 0.041 0.000 7.154 163 I HA -0.260 3.929 4.170 0.031 0.000 0.126 163 I C -0.910 175.228 176.117 0.034 0.000 1.808 163 I CA 0.265 61.586 61.300 0.036 0.000 2.123 163 I CB -1.586 36.439 38.000 0.042 0.000 3.552 163 I HN 0.055 8.288 8.210 0.038 0.000 0.195 164 Q N -0.132 119.685 119.800 0.029 0.000 2.619 164 Q HA 0.151 4.508 4.340 0.029 0.000 0.230 164 Q C 0.644 176.656 176.000 0.020 0.000 0.871 164 Q CA 1.560 57.378 55.803 0.026 0.000 0.934 164 Q CB 0.882 29.635 28.738 0.025 0.000 1.183 164 Q HN -0.034 8.253 8.270 0.027 0.000 0.631 165 D N 0.405 120.817 120.400 0.019 0.000 2.149 165 D HA -0.288 4.360 4.640 0.014 0.000 0.198 165 D C 2.172 178.481 176.300 0.016 0.000 0.990 165 D CA 3.687 57.696 54.000 0.016 0.000 0.839 165 D CB -1.104 39.705 40.800 0.015 0.000 0.948 165 D HN 0.347 8.729 8.370 0.020 0.000 0.460 166 E N -0.395 119.816 120.200 0.018 0.000 2.051 166 E HA -0.335 4.027 4.350 0.020 0.000 0.192 166 E C 2.469 179.078 176.600 0.014 0.000 0.991 166 E CA 2.838 59.250 56.400 0.019 0.000 0.799 166 E CB -0.602 29.112 29.700 0.023 0.000 0.748 166 E HN 0.205 8.569 8.360 0.020 0.009 0.449 167 A N -0.360 122.467 122.820 0.011 0.000 1.902 167 A HA -0.282 4.021 4.320 -0.028 0.000 0.217 167 A C 1.910 179.478 177.584 -0.026 0.000 1.181 167 A CA 3.106 55.135 52.037 -0.012 0.000 0.623 167 A CB -0.696 18.308 19.000 0.006 0.000 0.818 167 A HN -0.070 8.091 8.150 0.018 0.000 0.443 168 D N -1.679 118.718 120.400 -0.005 0.000 2.178 168 D HA -0.289 4.345 4.640 -0.010 0.000 0.201 168 D C 2.137 178.441 176.300 0.006 0.000 0.980 168 D CA 3.261 57.260 54.000 -0.002 0.000 0.842 168 D CB -0.623 40.181 40.800 0.007 0.000 0.948 168 D HN 0.042 8.415 8.370 0.005 0.000 0.472 169 E N -0.252 119.956 120.200 0.013 0.000 2.153 169 E HA -0.280 4.085 4.350 0.024 0.000 0.194 169 E C 2.390 179.016 176.600 0.044 0.000 0.988 169 E CA 2.691 59.106 56.400 0.025 0.000 0.811 169 E CB -0.001 29.715 29.700 0.026 0.000 0.746 169 E HN -0.259 7.974 8.360 0.011 0.134 0.466 170 L N -1.171 120.073 121.223 0.034 0.000 2.056 170 L HA -0.326 4.104 4.340 0.150 0.000 0.207 170 L C 1.948 178.908 176.870 0.150 0.000 1.078 170 L CA 2.838 57.732 54.840 0.091 0.000 0.749 170 L CB -0.141 41.895 42.059 -0.039 0.000 0.901 170 L HN -0.377 7.707 8.230 0.005 0.149 0.433 171 T N 1.406 115.977 114.554 0.029 0.000 2.635 171 T HA -0.448 3.927 4.350 0.042 0.000 0.267 171 T C 1.812 176.577 174.700 0.109 0.000 1.040 171 T CA 5.530 67.660 62.100 0.051 0.000 1.156 171 T CB -0.628 68.242 68.868 0.003 0.000 0.863 171 T HN -0.486 7.662 8.240 -0.022 0.079 0.430 172 R N 0.525 121.066 120.500 0.068 0.000 2.105 172 R HA -0.368 3.995 4.340 0.038 0.000 0.239 172 R C 2.325 178.663 176.300 0.064 0.000 1.135 172 R CA 3.525 59.656 56.100 0.050 0.000 0.967 172 R CB -0.181 30.137 30.300 0.031 0.000 0.861 172 R HN -0.494 7.805 8.270 0.049 0.000 0.442 173 R N -0.829 119.731 120.500 0.100 0.000 2.066 173 R HA -0.258 4.097 4.340 0.027 0.000 0.232 173 R C 2.579 178.919 176.300 0.067 0.000 1.131 173 R CA 3.156 59.302 56.100 0.077 0.000 0.955 173 R CB -0.286 30.076 30.300 0.104 0.000 0.851 173 R HN -0.457 7.762 8.270 0.115 0.119 0.432 174 F N -0.772 119.176 119.950 -0.005 0.000 2.102 174 F HA -0.258 4.306 4.527 0.062 0.000 0.298 174 F C 2.267 178.006 175.800 -0.101 0.000 1.105 174 F CA 4.227 62.236 58.000 0.016 0.000 1.239 174 F CB -0.212 38.838 39.000 0.083 0.000 0.991 174 F HN 0.676 9.056 8.300 0.471 0.203 0.474 175 V N -0.438 119.538 119.914 0.103 0.000 2.407 175 V HA -0.554 3.504 4.120 -0.104 0.000 0.248 175 V C 1.653 177.696 176.094 -0.085 0.000 1.055 175 V CA 4.176 66.457 62.300 -0.032 0.000 1.049 175 V CB -0.868 30.960 31.823 0.009 0.000 0.662 175 V HN 0.852 9.019 8.190 0.177 0.129 0.455 176 A N -1.093 121.699 122.820 -0.047 0.000 1.978 176 A HA -0.271 4.018 4.320 -0.051 0.000 0.220 176 A C 1.946 179.469 177.584 -0.101 0.000 1.170 176 A CA 3.238 55.240 52.037 -0.059 0.000 0.636 176 A CB -1.003 17.976 19.000 -0.036 0.000 0.810 176 A HN 0.335 8.274 8.150 -0.003 0.209 0.448 177 L N -1.940 119.193 121.223 -0.150 0.000 2.017 177 L HA -0.368 4.162 4.340 -0.108 -0.254 0.208 177 L C 2.695 179.419 176.870 -0.243 0.000 1.073 177 L CA 2.606 57.341 54.840 -0.175 0.000 0.745 177 L CB -0.428 41.520 42.059 -0.185 0.000 0.894 177 L HN -0.412 7.592 8.230 -0.144 0.140 0.432 178 M N -1.995 117.358 119.600 -0.411 0.000 2.108 178 M HA -0.451 3.792 4.480 -0.396 0.000 0.261 178 M C 1.914 178.120 176.300 -0.158 0.000 1.066 178 M CA 3.557 58.636 55.300 -0.367 0.000 1.107 178 M CB -0.467 31.908 32.600 -0.375 0.000 1.356 178 M HN -0.503 7.438 8.290 -0.436 0.088 0.406 179 D N -1.580 118.747 120.400 -0.122 0.000 2.133 179 D HA -0.228 4.379 4.640 -0.056 0.000 0.195 179 D C 1.605 177.875 176.300 -0.050 0.000 0.997 179 D CA 2.665 56.624 54.000 -0.067 0.000 0.840 179 D CB 0.337 41.105 40.800 -0.053 0.000 0.947 179 D HN -0.212 8.012 8.370 -0.138 0.063 0.452 180 A N -3.511 119.277 122.820 -0.053 0.000 2.119 180 A HA 0.016 4.323 4.320 -0.023 0.000 0.216 180 A C 0.135 177.708 177.584 -0.019 0.000 1.152 180 A CA 0.354 52.373 52.037 -0.030 0.000 0.708 180 A CB 0.313 19.296 19.000 -0.028 0.000 0.805 180 A HN -0.484 7.543 8.150 -0.071 0.080 0.460 181 G N -2.090 106.692 108.800 -0.029 0.000 2.295 181 G HA2 -0.298 3.691 3.960 0.009 0.000 0.287 181 G HA3 -0.298 3.670 3.960 0.013 0.000 0.287 181 G C 0.179 175.105 174.900 0.043 0.000 1.055 181 G CA 0.490 45.596 45.100 0.009 0.000 0.922 181 G HN -0.788 7.330 8.290 -0.065 0.134 0.503 182 E N 0.036 120.262 120.200 0.044 0.000 2.391 182 E HA 0.051 4.423 4.350 0.037 0.000 0.255 182 E C -1.759 174.913 176.600 0.120 0.000 1.187 182 E CA -2.075 54.361 56.400 0.060 0.000 0.941 182 E CB -0.434 29.287 29.700 0.036 0.000 1.010 182 E HN -0.501 7.863 8.360 0.011 0.002 0.458 183 P HA 0.073 4.532 4.420 0.066 0.000 0.282 183 P C -0.750 176.577 177.300 0.045 0.000 1.274 183 P CA -0.562 62.571 63.100 0.055 0.000 0.770 183 P CB 0.552 32.260 31.700 0.014 0.000 0.867 184 A N 5.283 128.097 122.820 -0.010 0.000 2.139 184 A HA -0.354 3.950 4.320 -0.026 0.000 0.221 184 A C 1.117 178.636 177.584 -0.108 0.000 1.159 184 A CA 2.347 54.275 52.037 -0.181 0.000 0.662 184 A CB -0.494 18.131 19.000 -0.625 0.000 0.796 184 A HN 0.571 8.716 8.150 -0.009 0.000 0.463 185 D N -4.341 116.015 120.400 -0.074 0.000 2.336 185 D HA -0.074 4.522 4.640 -0.073 0.000 0.228 185 D C -0.207 176.068 176.300 -0.042 0.000 1.120 185 D CA -0.400 53.562 54.000 -0.064 0.000 0.839 185 D CB -0.236 40.526 40.800 -0.064 0.000 0.932 185 D HN -0.139 8.105 8.370 -0.059 0.091 0.509 186 S N 0.639 116.324 115.700 -0.026 0.000 2.516 186 S HA -0.029 4.430 4.470 -0.018 0.000 0.282 186 S C 1.575 176.160 174.600 -0.024 0.000 1.286 186 S CA -0.190 57.998 58.200 -0.019 0.000 1.066 186 S CB 1.254 64.449 63.200 -0.008 0.000 0.884 186 S HN 0.029 8.122 8.310 -0.020 0.205 0.491 187 E N 8.556 128.744 120.200 -0.019 0.000 2.114 187 E HA -0.391 3.954 4.350 -0.007 0.000 0.199 187 E C 2.320 178.916 176.600 -0.006 0.000 1.008 187 E CA 4.369 60.763 56.400 -0.009 0.000 0.810 187 E CB -0.483 29.214 29.700 -0.006 0.000 0.739 187 E HN 0.639 8.988 8.360 -0.019 0.000 0.456 188 G N -1.906 106.884 108.800 -0.017 0.000 2.421 188 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.216 188 G HA3 -0.244 3.697 3.960 -0.032 0.000 0.216 188 G C 0.761 175.624 174.900 -0.062 0.000 1.171 188 G CA 1.427 46.510 45.100 -0.028 0.000 0.775 188 G HN -0.323 7.950 8.290 -0.018 0.007 0.543 189 A N 1.816 124.588 122.820 -0.080 0.000 1.841 189 A HA -0.350 3.792 4.320 -0.296 0.000 0.214 189 A C 1.931 179.454 177.584 -0.101 0.000 1.195 189 A CA 2.942 54.883 52.037 -0.160 0.000 0.611 189 A CB -0.334 18.617 19.000 -0.082 0.000 0.835 189 A HN 0.095 8.130 8.150 -0.052 0.083 0.443 190 M N -1.801 117.785 119.600 -0.024 0.000 2.108 190 M HA -0.399 4.122 4.480 0.068 0.000 0.261 190 M C 2.043 178.401 176.300 0.096 0.000 1.066 190 M CA 3.624 58.949 55.300 0.042 0.000 1.107 190 M CB -0.909 31.699 32.600 0.013 0.000 1.356 190 M HN 0.869 8.995 8.290 -0.030 0.147 0.406 191 D N -0.262 120.175 120.400 0.062 0.000 2.149 191 D HA -0.358 4.355 4.640 0.122 0.000 0.198 191 D C 1.458 177.827 176.300 0.115 0.000 0.990 191 D CA 3.905 57.959 54.000 0.089 0.000 0.839 191 D CB 0.014 40.845 40.800 0.052 0.000 0.948 191 D HN 0.667 8.837 8.370 0.025 0.215 0.460 192 A N -0.813 122.048 122.820 0.068 0.000 1.902 192 A HA -0.266 4.145 4.320 0.153 0.000 0.217 192 A C 1.757 179.570 177.584 0.382 0.000 1.181 192 A CA 3.104 55.217 52.037 0.126 0.000 0.623 192 A CB -0.933 17.940 19.000 -0.211 0.000 0.818 192 A HN -0.026 7.896 8.150 -0.003 0.227 0.443 193 A N -0.147 122.904 122.820 0.385 0.000 1.883 193 A HA -0.355 4.413 4.320 0.746 0.000 0.217 193 A C 1.862 179.682 177.584 0.393 0.000 1.186 193 A CA 3.028 55.363 52.037 0.497 0.000 0.624 193 A CB -0.801 18.386 19.000 0.310 0.000 0.822 193 A HN 0.525 8.591 8.150 0.209 0.210 0.444 194 E N -0.959 119.416 120.200 0.293 0.000 2.058 194 E HA -0.418 4.077 4.350 0.240 0.000 0.194 194 E C 2.054 178.765 176.600 0.186 0.000 0.997 194 E CA 3.275 59.813 56.400 0.230 0.000 0.801 194 E CB -0.294 29.521 29.700 0.193 0.000 0.746 194 E HN 0.412 8.736 8.360 0.257 0.190 0.450 195 D N -0.886 119.634 120.400 0.200 0.000 2.097 195 D HA -0.337 4.374 4.640 0.118 0.000 0.195 195 D C 1.808 178.245 176.300 0.228 0.000 0.989 195 D CA 3.543 57.647 54.000 0.172 0.000 0.827 195 D CB 0.247 41.143 40.800 0.160 0.000 0.966 195 D HN 0.172 8.482 8.370 0.208 0.184 0.456 196 H N 1.204 120.388 119.070 0.190 0.000 2.265 196 H HA -0.471 4.137 4.556 0.087 0.000 0.293 196 H C 2.123 177.451 175.328 0.001 0.000 1.089 196 H CA 3.254 59.380 56.048 0.129 0.000 1.244 196 H CB 0.550 30.439 29.762 0.211 0.000 1.355 196 H HN 0.603 8.960 8.280 0.454 0.195 0.485 197 R N -2.028 118.513 120.500 0.067 0.000 2.103 197 R HA -0.483 3.495 4.340 -0.603 0.000 0.242 197 R C 2.031 178.238 176.300 -0.155 0.000 1.142 197 R CA 3.560 59.523 56.100 -0.229 0.000 0.960 197 R CB -0.185 30.066 30.300 -0.081 0.000 0.858 197 R HN 0.152 8.589 8.270 0.279 0.000 0.439 198 Q N -0.812 118.964 119.800 -0.040 0.000 2.096 198 Q HA -0.311 3.984 4.340 -0.074 0.000 0.204 198 Q C 2.422 178.405 176.000 -0.028 0.000 0.982 198 Q CA 3.132 58.913 55.803 -0.037 0.000 0.850 198 Q CB -0.614 28.130 28.738 0.010 0.000 0.901 198 Q HN -0.037 8.157 8.270 0.031 0.094 0.422 199 G N -1.294 107.514 108.800 0.014 0.000 2.408 199 G HA2 -0.267 3.704 3.960 0.019 0.000 0.217 199 G HA3 -0.267 3.729 3.960 0.060 0.000 0.217 199 G C 1.254 176.144 174.900 -0.015 0.000 1.150 199 G CA 1.792 46.907 45.100 0.024 0.000 0.776 199 G HN -0.079 8.245 8.290 0.057 0.000 0.542 200 I N 3.068 123.585 120.570 -0.089 0.000 2.113 200 I HA -0.544 3.554 4.170 -0.120 0.000 0.238 200 I C 1.708 177.714 176.117 -0.185 0.000 1.070 200 I CA 4.042 65.215 61.300 -0.211 0.000 1.332 200 I CB -0.171 37.549 38.000 -0.466 0.000 1.044 200 I HN -0.359 7.796 8.210 -0.092 0.000 0.402 201 A N -1.217 121.484 122.820 -0.200 0.000 1.948 201 A HA -0.393 3.867 4.320 -0.100 0.000 0.220 201 A C 0.633 178.186 177.584 -0.052 0.000 1.177 201 A CA 2.974 54.940 52.037 -0.118 0.000 0.636 201 A CB -0.555 18.366 19.000 -0.132 0.000 0.815 201 A HN -0.089 7.917 8.150 -0.241 0.000 0.449 202 R N -3.850 116.622 120.500 -0.046 0.000 2.081 202 R HA -0.305 4.018 4.340 -0.028 0.000 0.235 202 R C 1.953 178.232 176.300 -0.035 0.000 1.131 202 R CA 2.686 58.769 56.100 -0.029 0.000 0.960 202 R CB 0.193 30.484 30.300 -0.014 0.000 0.856 202 R HN -0.263 7.958 8.270 -0.056 0.015 0.436 203 N N -3.544 115.154 118.700 -0.004 0.000 2.207 203 N HA -0.111 4.614 4.740 -0.024 0.000 0.182 203 N C 1.123 176.548 175.510 -0.142 0.000 1.020 203 N CA 2.215 55.259 53.050 -0.009 0.000 0.858 203 N CB 0.481 39.013 38.487 0.075 0.000 0.991 203 N HN -0.570 7.819 8.380 0.015 0.000 0.427 204 H N -0.522 118.374 119.070 -0.289 0.000 2.663 204 H HA -0.066 4.153 4.556 -0.561 0.000 0.319 204 H C 0.359 175.125 175.328 -0.936 0.000 1.063 204 H CA 2.318 58.083 56.048 -0.471 0.000 1.393 204 H CB 0.975 30.652 29.762 -0.143 0.000 1.550 204 H HN 0.342 8.629 8.280 0.191 0.108 0.689 205 Y N -6.051 114.333 120.300 0.141 0.000 3.297 205 Y HA 0.014 4.599 4.550 0.058 0.000 0.165 205 Y C -1.170 174.742 175.900 0.019 0.000 0.957 205 Y CA 1.095 59.231 58.100 0.060 0.000 1.825 205 Y CB 1.852 40.339 38.460 0.045 0.000 1.403 205 Y HN -0.372 8.021 8.280 0.190 0.000 0.297 206 D N -1.781 118.731 120.400 0.186 0.000 3.060 206 D HA 0.102 4.749 4.640 0.011 0.000 0.326 206 D C -1.331 174.960 176.300 -0.016 0.000 1.253 206 D CA -0.247 53.782 54.000 0.049 0.000 0.737 206 D CB 0.772 41.600 40.800 0.048 0.000 1.260 206 D HN -0.074 8.453 8.370 0.262 0.000 0.542 207 C N 1.660 120.920 119.300 -0.067 0.000 2.592 207 C HA -0.151 4.247 4.460 -0.103 0.000 0.408 207 C C 0.082 174.959 174.990 -0.189 0.000 1.436 207 C CA 0.551 59.477 59.018 -0.153 0.000 1.595 207 C CB 0.579 28.142 27.740 -0.295 0.000 2.487 207 C HN -0.164 8.032 8.230 -0.058 0.000 0.610 208 G N 5.655 114.371 108.800 -0.139 0.000 2.488 208 G HA2 0.030 3.835 3.960 -0.258 0.000 0.318 208 G HA3 0.030 3.946 3.960 -0.073 0.000 0.318 208 G C -0.280 174.548 174.900 -0.119 0.000 1.188 208 G CA -1.166 43.840 45.100 -0.156 0.000 0.944 208 G HN -0.285 7.949 8.290 -0.093 0.000 0.495 209 Y N -0.286 120.016 120.300 0.002 0.000 2.241 209 Y HA -0.377 4.218 4.550 0.075 0.000 0.286 209 Y C 1.989 177.902 175.900 0.022 0.000 1.166 209 Y CA 3.111 61.227 58.100 0.027 0.000 1.203 209 Y CB -0.240 38.225 38.460 0.008 0.000 0.977 209 Y HN 0.508 8.689 8.280 -0.165 0.000 0.529 210 E N -1.495 118.797 120.200 0.153 0.000 2.028 210 E HA -0.298 4.098 4.350 0.076 0.000 0.191 210 E C 2.454 179.080 176.600 0.044 0.000 0.988 210 E CA 3.183 59.631 56.400 0.079 0.000 0.799 210 E CB -0.784 28.948 29.700 0.053 0.000 0.755 210 E HN 0.195 8.614 8.360 0.145 0.028 0.447 211 M N -0.678 118.931 119.600 0.015 0.000 2.213 211 M HA -0.255 4.213 4.480 -0.019 0.000 0.263 211 M C 2.346 178.632 176.300 -0.023 0.000 1.062 211 M CA 3.846 59.131 55.300 -0.025 0.000 1.105 211 M CB -0.312 32.250 32.600 -0.064 0.000 1.385 211 M HN -0.392 7.834 8.290 0.008 0.069 0.417 212 H N 0.029 119.025 119.070 -0.124 0.000 2.389 212 H HA -0.319 4.094 4.556 -0.239 0.000 0.299 212 H C 2.260 177.504 175.328 -0.140 0.000 1.081 212 H CA 3.249 59.196 56.048 -0.169 0.000 1.345 212 H CB 0.784 30.464 29.762 -0.136 0.000 1.393 212 H HN 0.336 8.552 8.280 0.076 0.110 0.520 213 T N 1.700 116.293 114.554 0.066 0.000 2.833 213 T HA -0.355 3.951 4.350 -0.074 0.000 0.269 213 T C 1.186 175.869 174.700 -0.027 0.000 1.054 213 T CA 4.950 67.039 62.100 -0.019 0.000 1.135 213 T CB -0.552 68.314 68.868 -0.003 0.000 0.869 213 T HN 0.071 8.166 8.240 0.100 0.206 0.466 214 C N 1.121 120.412 119.300 -0.014 0.000 2.425 214 C HA -0.316 4.301 4.460 -0.011 -0.164 0.277 214 C C 0.888 175.854 174.990 -0.039 0.000 1.280 214 C CA 3.454 62.459 59.018 -0.022 0.000 1.744 214 C CB -0.694 27.032 27.740 -0.022 0.000 1.989 214 C HN -0.392 7.711 8.230 0.000 0.127 0.491 215 L N -0.789 120.392 121.223 -0.070 0.000 2.083 215 L HA -0.312 3.990 4.340 -0.063 0.000 0.209 215 L C 2.074 178.868 176.870 -0.127 0.000 1.083 215 L CA 4.033 58.812 54.840 -0.102 0.000 0.752 215 L CB -0.630 41.325 42.059 -0.173 0.000 0.899 215 L HN -0.745 7.340 8.230 -0.059 0.110 0.433 216 G N -3.809 104.877 108.800 -0.190 0.000 2.469 216 G HA2 -0.394 3.361 3.960 -0.341 0.000 0.220 216 G HA3 -0.394 3.482 3.960 -0.140 0.000 0.220 216 G C 0.831 175.744 174.900 0.022 0.000 1.136 216 G CA 2.029 47.029 45.100 -0.167 0.000 0.759 216 G HN -0.325 7.771 8.290 -0.155 0.101 0.562 217 E N 1.313 121.530 120.200 0.029 0.000 2.023 217 E HA -0.358 4.031 4.350 0.064 0.000 0.196 217 E C 2.449 179.127 176.600 0.131 0.000 1.003 217 E CA 2.725 59.165 56.400 0.068 0.000 0.809 217 E CB -0.145 29.582 29.700 0.045 0.000 0.755 217 E HN -0.709 7.526 8.360 -0.005 0.123 0.449 218 M N -1.319 118.371 119.600 0.150 0.000 2.202 218 M HA -0.305 4.372 4.480 0.208 -0.071 0.262 218 M C 2.693 179.167 176.300 0.290 0.000 1.063 218 M CA 3.797 59.225 55.300 0.213 0.000 1.097 218 M CB 0.041 32.705 32.600 0.107 0.000 1.382 218 M HN -0.777 7.572 8.290 0.099 0.000 0.413 219 Y N -4.646 115.686 120.300 0.053 0.000 2.651 219 Y HA -0.312 4.290 4.550 0.088 0.000 0.296 219 Y C 0.714 176.657 175.900 0.071 0.000 1.150 219 Y CA 2.991 61.132 58.100 0.068 0.000 1.348 219 Y CB -0.890 37.600 38.460 0.051 0.000 0.983 219 Y HN -0.391 8.090 8.280 0.516 0.108 0.555 220 V N -10.368 109.667 119.914 0.201 0.000 3.079 220 V HA 0.266 4.451 4.120 0.109 0.000 0.232 220 V C -0.030 176.125 176.094 0.102 0.000 1.594 220 V CA -0.554 61.822 62.300 0.128 0.000 1.153 220 V CB 2.039 33.930 31.823 0.113 0.000 1.049 220 V HN -0.488 7.606 8.190 0.212 0.223 0.448 221 S N -0.597 115.169 115.700 0.110 0.000 2.489 221 S HA -0.104 4.408 4.470 0.071 0.000 0.228 221 S C 0.501 175.162 174.600 0.101 0.000 0.995 221 S CA 1.973 60.227 58.200 0.090 0.000 0.934 221 S CB 0.807 64.057 63.200 0.082 0.000 0.771 221 S HN 0.543 8.791 8.310 0.126 0.138 0.522 222 D N 2.755 123.239 120.400 0.139 0.000 2.432 222 D HA 0.282 4.985 4.640 0.105 0.000 0.265 222 D C -1.139 175.225 176.300 0.108 0.000 1.160 222 D CA -1.197 52.894 54.000 0.151 0.000 0.911 222 D CB 0.453 41.434 40.800 0.303 0.000 1.052 222 D HN -0.812 7.615 8.370 0.159 0.039 0.508 223 E N 3.141 123.371 120.200 0.050 0.000 2.339 223 E HA -0.497 3.869 4.350 0.027 0.000 0.201 223 E C 1.392 177.975 176.600 -0.029 0.000 1.015 223 E CA 3.176 59.586 56.400 0.016 0.000 0.841 223 E CB 0.029 29.731 29.700 0.003 0.000 0.754 223 E HN 0.566 8.953 8.360 0.046 0.000 0.508 224 R N -2.620 117.836 120.500 -0.074 0.000 2.062 224 R HA -0.283 3.945 4.340 -0.188 0.000 0.231 224 R C 2.298 178.425 176.300 -0.288 0.000 1.136 224 R CA 3.260 59.220 56.100 -0.233 0.000 0.948 224 R CB -0.212 29.854 30.300 -0.390 0.000 0.845 224 R HN 0.016 8.189 8.270 -0.034 0.077 0.430 225 F N -1.591 118.344 119.950 -0.025 0.000 2.149 225 F HA -0.081 4.415 4.527 -0.050 0.000 0.294 225 F C 1.953 177.687 175.800 -0.111 0.000 1.095 225 F CA 3.250 61.217 58.000 -0.054 0.000 1.276 225 F CB -0.367 38.615 39.000 -0.030 0.000 1.023 225 F HN -0.460 7.834 8.300 -0.010 0.000 0.480 226 T N 0.928 115.536 114.554 0.089 0.000 2.620 226 T HA -0.516 3.755 4.350 -0.132 0.000 0.267 226 T C 2.204 176.880 174.700 -0.040 0.000 1.044 226 T CA 5.300 67.384 62.100 -0.027 0.000 1.161 226 T CB -0.313 68.568 68.868 0.021 0.000 0.862 226 T HN -0.222 8.113 8.240 0.158 0.000 0.438 227 R N -1.942 118.542 120.500 -0.025 0.000 2.103 227 R HA -0.370 3.955 4.340 -0.025 0.000 0.242 227 R C 2.210 178.487 176.300 -0.038 0.000 1.142 227 R CA 3.511 59.591 56.100 -0.033 0.000 0.960 227 R CB -0.229 30.046 30.300 -0.042 0.000 0.858 227 R HN -0.534 7.725 8.270 -0.017 0.000 0.439 228 N N -1.555 117.122 118.700 -0.039 0.000 2.135 228 N HA -0.170 4.553 4.740 -0.029 0.000 0.186 228 N C 1.921 177.413 175.510 -0.031 0.000 1.027 228 N CA 2.470 55.504 53.050 -0.027 0.000 0.849 228 N CB -0.286 38.196 38.487 -0.010 0.000 1.002 228 N HN -0.573 7.688 8.380 -0.040 0.095 0.425 229 I N 0.106 120.641 120.570 -0.058 0.000 2.076 229 I HA -0.480 3.644 4.170 -0.076 0.000 0.237 229 I C 1.657 177.725 176.117 -0.082 0.000 1.059 229 I CA 4.138 65.370 61.300 -0.113 0.000 1.317 229 I CB 0.003 37.818 38.000 -0.309 0.000 1.037 229 I HN 0.073 8.252 8.210 -0.051 0.000 0.398 230 D N -0.887 119.463 120.400 -0.084 0.000 2.350 230 D HA -0.234 4.459 4.640 -0.025 -0.068 0.216 230 D C 1.623 177.911 176.300 -0.020 0.000 0.968 230 D CA 2.376 56.353 54.000 -0.037 0.000 0.894 230 D CB 0.071 40.857 40.800 -0.024 0.000 0.909 230 D HN -0.192 8.111 8.370 -0.112 0.000 0.520 231 A N -0.973 121.832 122.820 -0.024 0.000 1.978 231 A HA -0.153 4.159 4.320 -0.013 0.000 0.220 231 A C 0.987 178.565 177.584 -0.010 0.000 1.170 231 A CA 2.436 54.464 52.037 -0.015 0.000 0.636 231 A CB -0.858 18.131 19.000 -0.018 0.000 0.810 231 A HN -0.623 7.313 8.150 -0.034 0.193 0.448 232 A N -4.240 118.574 122.820 -0.010 0.000 2.208 232 A HA -0.071 4.247 4.320 -0.004 0.000 0.209 232 A C -0.330 177.254 177.584 -0.001 0.000 1.161 232 A CA 0.657 52.691 52.037 -0.004 0.000 0.782 232 A CB 0.555 19.553 19.000 -0.003 0.000 0.816 232 A HN -0.611 7.504 8.150 -0.015 0.026 0.477 233 K N -4.156 116.245 120.400 0.000 0.000 2.622 233 K HA 0.244 4.566 4.320 0.002 0.000 0.263 233 K C -3.025 173.581 176.600 0.011 0.000 0.947 233 K CA -1.706 54.584 56.287 0.004 0.000 0.885 233 K CB 2.804 35.307 32.500 0.004 0.000 1.362 233 K HN -0.217 7.840 8.250 -0.002 0.191 0.413 234 P HA -0.003 4.787 4.420 0.019 -0.358 0.276 234 P C 0.361 177.684 177.300 0.039 0.000 1.235 234 P CA -0.156 62.957 63.100 0.022 0.000 0.772 234 P CB 0.137 31.848 31.700 0.018 0.000 0.871 235 G N 3.878 112.710 108.800 0.053 0.000 2.220 235 G HA2 -0.446 3.568 3.960 0.090 0.000 0.269 235 G HA3 -0.446 3.564 3.960 0.084 0.000 0.269 235 G C 1.159 176.136 174.900 0.129 0.000 0.977 235 G CA 1.310 46.462 45.100 0.087 0.000 0.634 235 G HN 0.312 8.891 8.290 0.043 -0.263 0.539 236 L N -0.452 120.831 121.223 0.100 0.000 2.042 236 L HA -0.110 4.317 4.340 0.145 0.000 0.210 236 L C 1.433 178.443 176.870 0.234 0.000 1.076 236 L CA 2.652 57.576 54.840 0.140 0.000 0.749 236 L CB -1.164 40.941 42.059 0.077 0.000 0.893 236 L HN -0.566 7.730 8.230 0.064 -0.028 0.432 237 A N -0.528 122.390 122.820 0.163 0.000 1.865 237 A HA -0.395 4.097 4.320 0.286 0.000 0.217 237 A C 1.271 179.069 177.584 0.357 0.000 1.191 237 A CA 3.046 55.220 52.037 0.229 0.000 0.623 237 A CB -1.234 17.782 19.000 0.027 0.000 0.826 237 A HN -0.526 7.830 8.150 0.091 -0.151 0.444 238 A N -1.297 121.667 122.820 0.239 0.000 1.908 238 A HA -0.412 4.018 4.320 0.184 0.000 0.218 238 A C 1.507 179.218 177.584 0.212 0.000 1.181 238 A CA 2.853 55.009 52.037 0.199 0.000 0.627 238 A CB -0.805 18.282 19.000 0.145 0.000 0.818 238 A HN 0.002 8.262 8.150 0.183 0.000 0.445 239 Y N 0.094 120.478 120.300 0.139 0.000 2.145 239 Y HA -0.352 4.261 4.550 0.104 0.000 0.286 239 Y C 1.711 177.720 175.900 0.181 0.000 1.145 239 Y CA 3.278 61.461 58.100 0.138 0.000 1.148 239 Y CB 0.032 38.574 38.460 0.137 0.000 0.981 239 Y HN -0.219 8.197 8.280 0.364 0.083 0.507 240 M N -0.950 118.933 119.600 0.471 0.000 2.080 240 M HA -0.632 4.141 4.480 0.489 0.000 0.260 240 M C 1.919 178.253 176.300 0.057 0.000 1.068 240 M CA 4.926 60.436 55.300 0.351 0.000 1.109 240 M CB -0.160 32.675 32.600 0.392 0.000 1.342 240 M HN 0.097 8.727 8.290 0.567 0.000 0.405 241 R N -1.033 119.500 120.500 0.054 0.000 2.113 241 R HA -0.507 3.729 4.340 -0.174 0.000 0.244 241 R C 1.973 178.217 176.300 -0.094 0.000 1.142 241 R CA 3.850 59.914 56.100 -0.059 0.000 0.953 241 R CB -0.449 29.875 30.300 0.039 0.000 0.860 241 R HN 0.148 8.541 8.270 0.205 0.000 0.438 242 D N -1.668 118.666 120.400 -0.110 0.000 2.149 242 D HA -0.210 4.358 4.640 -0.121 0.000 0.198 242 D C 1.797 177.979 176.300 -0.197 0.000 0.990 242 D CA 3.499 57.397 54.000 -0.170 0.000 0.839 242 D CB -0.305 40.351 40.800 -0.241 0.000 0.948 242 D HN -0.396 7.840 8.370 -0.078 0.087 0.460 243 A N 0.138 122.830 122.820 -0.214 0.000 1.877 243 A HA -0.227 4.012 4.320 -0.134 0.000 0.216 243 A C 2.283 179.823 177.584 -0.073 0.000 1.186 243 A CA 2.868 54.849 52.037 -0.092 0.000 0.620 243 A CB -0.382 18.729 19.000 0.185 0.000 0.822 243 A HN -0.774 7.114 8.150 -0.239 0.119 0.443 244 I N -1.330 119.155 120.570 -0.140 0.000 2.099 244 I HA -0.614 3.295 4.170 -0.435 0.000 0.239 244 I C 1.849 177.842 176.117 -0.206 0.000 1.066 244 I CA 4.410 65.532 61.300 -0.298 0.000 1.324 244 I CB -0.230 37.548 38.000 -0.370 0.000 1.037 244 I HN -0.188 7.946 8.210 -0.127 0.000 0.401 245 L N -1.326 119.804 121.223 -0.155 0.000 2.017 245 L HA -0.327 3.946 4.340 -0.111 0.000 0.208 245 L C 2.530 179.330 176.870 -0.117 0.000 1.073 245 L CA 2.893 57.662 54.840 -0.118 0.000 0.745 245 L CB -1.870 40.131 42.059 -0.096 0.000 0.894 245 L HN -0.669 7.471 8.230 -0.151 0.000 0.432 246 A N -0.571 122.179 122.820 -0.116 0.000 1.865 246 A HA -0.471 3.779 4.320 -0.116 0.000 0.217 246 A C 1.878 179.382 177.584 -0.133 0.000 1.191 246 A CA 3.541 55.508 52.037 -0.117 0.000 0.623 246 A CB -0.792 18.143 19.000 -0.109 0.000 0.826 246 A HN -0.064 8.015 8.150 -0.119 0.000 0.444 247 N N -1.502 117.142 118.700 -0.094 0.000 2.069 247 N HA -0.341 4.335 4.740 -0.106 0.000 0.191 247 N C 2.452 177.903 175.510 -0.098 0.000 1.031 247 N CA 3.221 56.243 53.050 -0.047 0.000 0.852 247 N CB 0.008 38.557 38.487 0.103 0.000 1.018 247 N HN -0.504 7.829 8.380 -0.078 0.000 0.423 248 A N 0.511 123.254 122.820 -0.129 0.000 1.877 248 A HA -0.281 3.701 4.320 -0.563 0.000 0.216 248 A C 1.793 179.233 177.584 -0.241 0.000 1.186 248 A CA 3.071 54.961 52.037 -0.244 0.000 0.620 248 A CB -0.405 18.538 19.000 -0.095 0.000 0.822 248 A HN 0.017 8.037 8.150 -0.105 0.067 0.443 249 V N -0.315 119.491 119.914 -0.179 0.000 2.287 249 V HA -0.510 3.534 4.120 -0.126 0.000 0.248 249 V C 2.579 178.549 176.094 -0.207 0.000 1.053 249 V CA 4.104 66.310 62.300 -0.157 0.000 1.027 249 V CB 0.007 31.755 31.823 -0.125 0.000 0.646 249 V HN 0.686 8.659 8.190 -0.152 0.126 0.447 250 R N -3.174 117.150 120.500 -0.294 0.000 2.241 250 R HA -0.279 3.916 4.340 -0.242 0.000 0.224 250 R C 0.913 176.945 176.300 -0.447 0.000 1.101 250 R CA 2.555 58.437 56.100 -0.364 0.000 0.995 250 R CB -0.631 29.410 30.300 -0.432 0.000 0.870 250 R HN -0.014 8.081 8.270 -0.291 0.000 0.463 251 H N -2.341 116.556 119.070 -0.289 0.000 2.355 251 H HA 0.111 4.539 4.556 -0.213 0.000 0.312 251 H C -0.593 174.592 175.328 -0.238 0.000 1.051 251 H CA 0.610 56.455 56.048 -0.339 0.000 1.389 251 H CB 1.278 30.557 29.762 -0.806 0.000 1.455 251 H HN -0.607 7.233 8.280 -0.444 0.173 0.575 252 T N 0.704 115.180 114.554 -0.129 0.000 1.972 252 T HA -0.248 4.069 4.350 -0.055 0.000 0.577 252 T C -1.904 172.796 174.700 0.000 0.000 0.896 252 T CA 1.152 63.216 62.100 -0.060 0.000 3.068 252 T CB -0.504 68.328 68.868 -0.060 0.000 1.801 252 T HN 0.309 8.292 8.240 -0.218 0.126 0.401 253 P HA 0.000 4.466 4.420 0.077 0.000 0.216 253 P CA 0.000 63.147 63.100 0.078 0.000 0.800 253 P CB 0.000 31.787 31.700 0.144 0.000 0.726