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 2jri_1_B DATA FIRST_RESID 183 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 183 M HA 0.000 4.451 4.480 -0.049 0.000 0.000 183 M C 0.000 176.249 176.300 -0.085 0.000 0.000 183 M CA 0.000 55.267 55.300 -0.055 0.000 0.000 183 M CB 0.000 32.574 32.600 -0.043 0.000 0.000 184 Q N 0.105 119.837 119.800 -0.113 0.000 2.230 184 Q HA 0.888 5.329 4.340 -0.171 -0.203 0.253 184 Q C -0.160 175.689 176.000 -0.251 0.000 0.919 184 Q CA -0.698 54.990 55.803 -0.191 0.000 0.908 184 Q CB 1.532 30.131 28.738 -0.232 0.000 1.245 184 Q HN 0.078 8.292 8.270 -0.094 0.000 0.437 185 I N -4.207 116.188 120.570 -0.291 0.000 3.108 185 I HA 0.343 4.398 4.170 -0.192 0.000 0.312 185 I C -2.184 173.704 176.117 -0.381 0.000 1.095 185 I CA -1.506 59.645 61.300 -0.248 0.000 1.000 185 I CB 3.663 41.595 38.000 -0.114 0.000 1.229 185 I HN 0.627 8.679 8.210 -0.263 0.000 0.454 186 F N 0.451 120.410 119.950 0.016 0.000 2.347 186 F HA 0.375 5.040 4.527 0.006 -0.135 0.366 186 F C -0.921 174.892 175.800 0.022 0.000 1.107 186 F CA -1.534 56.477 58.000 0.018 0.000 1.058 186 F CB 1.126 40.143 39.000 0.029 0.000 1.236 186 F HN 0.421 8.830 8.300 0.181 0.000 0.456 187 V N 6.326 126.320 119.914 0.133 0.000 2.334 187 V HA -0.005 4.288 4.120 0.095 -0.116 0.267 187 V C -0.691 175.429 176.094 0.043 0.000 1.040 187 V CA -0.411 61.934 62.300 0.075 0.000 0.866 187 V CB -0.009 31.828 31.823 0.022 0.000 1.019 187 V HN 1.160 9.287 8.190 0.086 0.115 0.468 188 K N 9.386 129.788 120.400 0.003 0.000 2.310 188 K HA 0.359 4.827 4.320 -0.055 -0.181 0.290 188 K C 0.033 176.494 176.600 -0.232 0.000 1.077 188 K CA -1.291 54.929 56.287 -0.111 0.000 0.922 188 K CB -0.662 31.739 32.500 -0.165 0.000 1.057 188 K HN 1.095 9.251 8.250 0.043 0.119 0.479 189 T N 4.569 119.034 114.554 -0.149 0.000 2.882 189 T HA 0.203 4.471 4.350 -0.137 0.000 0.287 189 T C 0.011 174.620 174.700 -0.151 0.000 0.992 189 T CA -0.940 61.081 62.100 -0.131 0.000 1.076 189 T CB 1.356 70.189 68.868 -0.058 0.000 0.961 189 T HN 0.845 9.030 8.240 -0.092 0.000 0.490 190 L N 5.538 126.695 121.223 -0.111 0.000 2.505 190 L HA -0.251 4.048 4.340 -0.070 0.000 0.275 190 L C -0.186 176.669 176.870 -0.024 0.000 1.264 190 L CA 1.575 56.386 54.840 -0.049 0.000 1.148 190 L CB -1.393 40.681 42.059 0.025 0.000 1.377 190 L HN 0.636 8.816 8.230 -0.084 0.000 0.442 191 T N 2.135 116.670 114.554 -0.031 0.000 4.098 191 T HA -0.024 4.322 4.350 -0.007 0.000 0.291 191 T C 0.401 175.090 174.700 -0.017 0.000 0.931 191 T CA 0.677 62.767 62.100 -0.016 0.000 0.688 191 T CB 0.809 69.668 68.868 -0.014 0.000 1.129 191 T HN 0.279 8.468 8.240 -0.050 0.021 0.839 192 G N 2.791 111.574 108.800 -0.029 0.000 2.145 192 G HA2 -0.348 3.596 3.960 -0.027 0.000 0.176 192 G HA3 -0.348 3.603 3.960 -0.014 0.000 0.176 192 G C -1.845 173.043 174.900 -0.020 0.000 1.013 192 G CA -0.037 45.050 45.100 -0.023 0.000 0.689 192 G HN -0.369 7.893 8.290 -0.047 0.000 0.506 193 K N 0.656 121.041 120.400 -0.026 0.000 2.316 193 K HA 0.431 4.750 4.320 -0.001 0.000 0.251 193 K C -1.783 174.815 176.600 -0.004 0.000 0.934 193 K CA -1.555 54.726 56.287 -0.010 0.000 0.802 193 K CB 2.277 34.773 32.500 -0.007 0.000 1.171 193 K HN -0.686 7.539 8.250 -0.042 0.000 0.426 194 T N 6.010 120.583 114.554 0.032 0.000 2.809 194 T HA 0.276 4.832 4.350 0.063 -0.168 0.296 194 T C -0.333 174.432 174.700 0.108 0.000 1.015 194 T CA -0.494 61.657 62.100 0.085 0.000 0.954 194 T CB 0.365 69.310 68.868 0.129 0.000 0.950 194 T HN 0.384 8.645 8.240 0.035 0.000 0.450 195 I N 8.209 128.822 120.570 0.073 0.000 2.337 195 I HA 0.127 4.314 4.170 0.029 0.000 0.291 195 I C -0.716 175.401 176.117 0.001 0.000 1.046 195 I CA -0.072 61.247 61.300 0.032 0.000 1.324 195 I CB -0.007 37.995 38.000 0.003 0.000 1.409 195 I HN 0.999 9.134 8.210 0.059 0.111 0.494 196 T N 10.739 125.267 114.554 -0.045 0.000 2.891 196 T HA 0.644 5.081 4.350 -0.339 -0.291 0.315 196 T C -0.727 173.875 174.700 -0.162 0.000 1.054 196 T CA -0.489 61.487 62.100 -0.207 0.000 0.958 196 T CB 0.067 68.789 68.868 -0.243 0.000 1.008 196 T HN 0.303 8.538 8.240 -0.010 0.000 0.521 197 L N 6.697 127.824 121.223 -0.160 0.000 2.330 197 L HA 0.354 4.637 4.340 -0.095 0.000 0.271 197 L C -1.325 175.470 176.870 -0.125 0.000 1.013 197 L CA -1.464 53.309 54.840 -0.112 0.000 0.816 197 L CB 3.247 45.260 42.059 -0.077 0.000 1.287 197 L HN -0.300 7.821 8.230 -0.182 0.000 0.435 198 E N 1.590 121.734 120.200 -0.093 0.000 2.200 198 E HA 0.268 4.730 4.350 -0.101 -0.173 0.283 198 E C -0.281 176.279 176.600 -0.067 0.000 1.015 198 E CA -0.045 56.305 56.400 -0.084 0.000 0.819 198 E CB 0.831 30.491 29.700 -0.066 0.000 1.081 198 E HN 0.224 8.538 8.360 -0.077 0.000 0.397 199 V N 1.366 121.239 119.914 -0.068 0.000 3.165 199 V HA 0.438 4.529 4.120 -0.048 0.000 0.307 199 V C -1.408 174.658 176.094 -0.046 0.000 1.281 199 V CA -2.795 59.472 62.300 -0.056 0.000 1.056 199 V CB 2.586 34.371 31.823 -0.064 0.000 1.178 199 V HN 0.838 8.872 8.190 -0.076 0.110 0.475 200 E N -1.877 118.299 120.200 -0.040 0.000 2.317 200 E HA 0.466 4.797 4.350 -0.032 0.000 0.270 200 E C -1.304 175.278 176.600 -0.030 0.000 0.885 200 E CA -3.525 52.856 56.400 -0.031 0.000 0.760 200 E CB 1.737 31.423 29.700 -0.024 0.000 1.227 200 E HN -0.181 8.154 8.360 -0.041 0.000 0.434 201 P HA -0.095 4.308 4.420 -0.027 0.000 0.215 201 P C -0.405 176.887 177.300 -0.014 0.000 1.153 201 P CA 2.151 65.238 63.100 -0.021 0.000 0.853 201 P CB 0.336 32.026 31.700 -0.015 0.000 0.788 202 S N -4.762 110.931 115.700 -0.012 0.000 2.660 202 S HA -0.039 4.428 4.470 -0.004 0.000 0.227 202 S C -0.839 173.758 174.600 -0.006 0.000 0.948 202 S CA -0.277 57.919 58.200 -0.007 0.000 0.948 202 S CB -0.765 62.431 63.200 -0.007 0.000 0.779 202 S HN 0.065 8.367 8.310 -0.013 0.000 0.487 203 D N 2.284 122.677 120.400 -0.011 0.000 2.308 203 D HA 0.029 4.663 4.640 -0.010 0.000 0.251 203 D C -0.845 175.452 176.300 -0.004 0.000 1.127 203 D CA 0.060 54.053 54.000 -0.012 0.000 0.876 203 D CB 1.367 42.154 40.800 -0.022 0.000 1.176 203 D HN -0.659 7.488 8.370 -0.016 0.213 0.446 204 T N 5.023 119.578 114.554 0.001 0.000 2.913 204 T HA 0.052 4.561 4.350 0.023 -0.146 0.297 204 T C 1.309 176.011 174.700 0.005 0.000 1.029 204 T CA 0.380 62.486 62.100 0.011 0.000 1.104 204 T CB 0.689 69.563 68.868 0.011 0.000 0.964 204 T HN 0.172 8.411 8.240 -0.002 0.000 0.532 205 I N 4.302 124.881 120.570 0.015 0.000 2.248 205 I HA -0.479 3.677 4.170 -0.024 0.000 0.248 205 I C 1.632 177.745 176.117 -0.007 0.000 1.107 205 I CA 2.218 63.515 61.300 -0.005 0.000 1.373 205 I CB -1.697 36.303 38.000 0.000 0.000 1.055 205 I HN 0.893 9.021 8.210 0.037 0.104 0.418 206 E N -0.445 119.756 120.200 0.003 0.000 2.110 206 E HA -0.425 3.925 4.350 -0.000 0.000 0.193 206 E C 2.160 178.757 176.600 -0.005 0.000 0.988 206 E CA 3.221 59.621 56.400 0.001 0.000 0.804 206 E CB -0.284 29.420 29.700 0.006 0.000 0.745 206 E HN -0.560 7.792 8.360 0.011 0.015 0.458 207 N N -0.377 118.319 118.700 -0.006 0.000 2.188 207 N HA -0.201 4.534 4.740 -0.009 0.000 0.184 207 N C 2.462 177.963 175.510 -0.016 0.000 1.018 207 N CA 2.716 55.760 53.050 -0.010 0.000 0.858 207 N CB -0.109 38.371 38.487 -0.010 0.000 0.989 207 N HN -0.587 7.683 8.380 -0.003 0.108 0.426 208 V N 0.321 120.223 119.914 -0.021 0.000 2.407 208 V HA -0.552 3.549 4.120 -0.032 0.000 0.248 208 V C 2.027 178.107 176.094 -0.024 0.000 1.055 208 V CA 4.221 66.504 62.300 -0.029 0.000 1.049 208 V CB -0.391 31.408 31.823 -0.040 0.000 0.662 208 V HN -0.234 7.849 8.190 -0.019 0.095 0.455 209 K N -0.610 119.779 120.400 -0.018 0.000 2.057 209 K HA -0.265 4.215 4.320 -0.013 -0.167 0.207 209 K C 2.412 179.005 176.600 -0.011 0.000 1.049 209 K CA 3.282 59.561 56.287 -0.013 0.000 0.931 209 K CB -0.346 32.150 32.500 -0.008 0.000 0.714 209 K HN -0.453 7.688 8.250 -0.016 0.099 0.440 210 A N -0.810 122.003 122.820 -0.011 0.000 1.933 210 A HA -0.242 4.073 4.320 -0.008 0.000 0.218 210 A C 1.997 179.573 177.584 -0.013 0.000 1.175 210 A CA 2.993 55.024 52.037 -0.010 0.000 0.628 210 A CB -0.695 18.300 19.000 -0.009 0.000 0.814 210 A HN -0.430 7.631 8.150 -0.011 0.083 0.444 211 K N -1.566 118.824 120.400 -0.017 0.000 2.057 211 K HA -0.323 3.985 4.320 -0.019 0.000 0.206 211 K C 2.557 179.145 176.600 -0.020 0.000 1.050 211 K CA 3.018 59.292 56.287 -0.021 0.000 0.935 211 K CB -0.081 32.402 32.500 -0.028 0.000 0.715 211 K HN -0.593 7.544 8.250 -0.018 0.103 0.439 212 I N -0.466 120.093 120.570 -0.019 0.000 2.315 212 I HA -0.512 3.647 4.170 -0.018 0.000 0.248 212 I C 1.154 177.263 176.117 -0.012 0.000 1.117 212 I CA 4.036 65.327 61.300 -0.016 0.000 1.404 212 I CB -0.224 37.767 38.000 -0.014 0.000 1.071 212 I HN -0.292 7.826 8.210 -0.019 0.080 0.419 213 Q N 0.661 120.454 119.800 -0.010 0.000 2.170 213 Q HA -0.418 3.997 4.340 -0.006 -0.079 0.203 213 Q C 2.062 178.057 176.000 -0.008 0.000 0.976 213 Q CA 3.529 59.327 55.803 -0.008 0.000 0.858 213 Q CB -0.315 28.419 28.738 -0.006 0.000 0.907 213 Q HN 0.260 8.446 8.270 -0.011 0.077 0.433 214 D N -2.250 118.144 120.400 -0.010 0.000 2.269 214 D HA -0.165 4.470 4.640 -0.008 0.000 0.208 214 D C 1.283 177.577 176.300 -0.010 0.000 0.963 214 D CA 2.443 56.437 54.000 -0.010 0.000 0.864 214 D CB 0.074 40.867 40.800 -0.012 0.000 0.936 214 D HN -0.369 7.861 8.370 -0.012 0.133 0.505 215 K N -1.631 118.762 120.400 -0.011 0.000 2.225 215 K HA 0.009 4.323 4.320 -0.010 0.000 0.204 215 K C 1.685 178.280 176.600 -0.008 0.000 1.047 215 K CA 1.580 57.861 56.287 -0.010 0.000 0.970 215 K CB 1.079 33.571 32.500 -0.013 0.000 0.939 215 K HN -0.672 7.410 8.250 -0.012 0.161 0.472 216 E N -3.421 116.774 120.200 -0.008 0.000 2.216 216 E HA 0.056 4.403 4.350 -0.005 0.000 0.192 216 E C 1.107 177.704 176.600 -0.005 0.000 0.973 216 E CA -0.014 56.382 56.400 -0.006 0.000 0.851 216 E CB 0.748 30.444 29.700 -0.007 0.000 0.804 216 E HN 0.128 8.482 8.360 -0.009 0.000 0.477 217 G N -1.432 107.365 108.800 -0.005 0.000 2.141 217 G HA2 -0.427 3.694 3.960 -0.004 0.000 0.242 217 G HA3 -0.427 3.531 3.960 -0.003 0.000 0.242 217 G C -0.538 174.360 174.900 -0.003 0.000 0.982 217 G CA 0.211 45.308 45.100 -0.004 0.000 0.662 217 G HN -0.525 7.666 8.290 -0.006 0.095 0.527 218 I N 1.621 122.189 120.570 -0.003 0.000 2.471 218 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 218 I C -1.776 174.341 176.117 -0.001 0.000 1.079 218 I CA -2.955 58.344 61.300 -0.001 0.000 1.398 218 I CB 0.385 38.384 38.000 -0.001 0.000 1.403 218 I HN -0.463 7.700 8.210 -0.004 0.044 0.530 219 P HA 0.178 4.598 4.420 0.000 0.000 0.261 219 P C -1.591 175.710 177.300 0.002 0.000 1.203 219 P CA -0.919 62.182 63.100 0.001 0.000 0.767 219 P CB -0.398 31.303 31.700 0.002 0.000 0.785 220 P HA -0.278 4.142 4.420 -0.000 0.000 0.216 220 P C 1.270 178.572 177.300 0.003 0.000 1.150 220 P CA 2.390 65.490 63.100 0.001 0.000 0.843 220 P CB 0.137 31.836 31.700 -0.001 0.000 0.787 221 D N -3.457 116.945 120.400 0.004 0.000 2.117 221 D HA -0.242 4.402 4.640 0.006 0.000 0.197 221 D C 1.279 177.583 176.300 0.007 0.000 0.987 221 D CA 3.578 57.581 54.000 0.006 0.000 0.829 221 D CB -0.417 40.386 40.800 0.005 0.000 0.961 221 D HN 0.305 8.655 8.370 0.003 0.022 0.460 222 Q N -3.888 115.916 119.800 0.007 0.000 2.403 222 Q HA -0.030 4.316 4.340 0.010 0.000 0.203 222 Q C 0.033 176.039 176.000 0.011 0.000 0.932 222 Q CA -0.138 55.670 55.803 0.009 0.000 0.945 222 Q CB 0.491 29.234 28.738 0.008 0.000 1.045 222 Q HN -0.599 7.583 8.270 0.006 0.092 0.511 223 Q N 0.405 120.210 119.800 0.009 0.000 2.381 223 Q HA -0.149 4.199 4.340 0.014 0.000 0.243 223 Q C -0.545 175.463 176.000 0.014 0.000 1.154 223 Q CA 0.147 55.957 55.803 0.011 0.000 0.899 223 Q CB -0.398 28.343 28.738 0.005 0.000 1.396 223 Q HN -0.758 7.308 8.270 0.007 0.208 0.485 224 R N 6.888 127.402 120.500 0.022 0.000 2.608 224 R HA 0.071 4.420 4.340 0.015 0.000 0.277 224 R C -1.534 174.786 176.300 0.033 0.000 1.341 224 R CA -1.205 54.909 56.100 0.024 0.000 1.199 224 R CB -0.337 29.980 30.300 0.028 0.000 1.156 224 R HN 0.037 8.323 8.270 0.026 0.000 0.558 225 L N 6.313 127.545 121.223 0.014 0.000 2.369 225 L HA 0.043 4.528 4.340 0.044 -0.119 0.279 225 L C -1.238 175.634 176.870 0.003 0.000 1.108 225 L CA 0.280 55.128 54.840 0.013 0.000 0.852 225 L CB 0.532 42.578 42.059 -0.022 0.000 1.169 225 L HN -0.222 8.010 8.230 0.003 0.000 0.452 226 I N 2.930 123.532 120.570 0.054 0.000 2.498 226 I HA 0.303 4.581 4.170 -0.008 -0.113 0.290 226 I C -2.042 174.150 176.117 0.125 0.000 1.032 226 I CA -1.120 60.204 61.300 0.040 0.000 1.073 226 I CB 2.783 40.788 38.000 0.008 0.000 1.251 226 I HN 0.995 9.268 8.210 0.104 0.000 0.426 227 F N 7.502 127.397 119.950 -0.091 0.000 2.499 227 F HA 0.487 5.011 4.527 -0.004 0.000 0.333 227 F C -1.045 174.745 175.800 -0.016 0.000 1.138 227 F CA -1.736 56.234 58.000 -0.050 0.000 0.945 227 F CB 3.288 42.231 39.000 -0.096 0.000 1.181 227 F HN 0.814 9.055 8.300 0.073 0.103 0.435 228 A N 7.364 129.863 122.820 -0.536 0.000 2.822 228 A HA -0.386 3.705 4.320 -0.381 0.000 0.287 228 A C -0.533 176.937 177.584 -0.189 0.000 1.479 228 A CA 0.881 52.656 52.037 -0.438 0.000 0.779 228 A CB -1.959 16.687 19.000 -0.589 0.000 1.022 228 A HN 0.935 8.802 8.150 -0.472 0.000 0.532 229 G N -5.099 103.620 108.800 -0.135 0.000 2.320 229 G HA2 -0.465 3.436 3.960 -0.098 0.000 0.242 229 G HA3 -0.465 3.450 3.960 -0.076 0.000 0.242 229 G C -0.123 174.760 174.900 -0.029 0.000 1.033 229 G CA 0.305 45.355 45.100 -0.083 0.000 0.620 229 G HN 0.275 8.462 8.290 -0.146 0.015 0.517 230 K N 3.735 124.140 120.400 0.008 0.000 2.276 230 K HA 0.132 4.494 4.320 0.070 0.000 0.285 230 K C -0.555 176.068 176.600 0.037 0.000 1.062 230 K CA -1.345 54.989 56.287 0.078 0.000 0.918 230 K CB 0.101 32.721 32.500 0.199 0.000 1.055 230 K HN -0.455 7.596 8.250 -0.015 0.189 0.477 231 Q N 4.069 123.890 119.800 0.035 0.000 2.332 231 Q HA -0.100 4.330 4.340 -0.033 -0.110 0.263 231 Q C -0.458 175.489 176.000 -0.088 0.000 0.979 231 Q CA 0.436 56.231 55.803 -0.012 0.000 0.885 231 Q CB 0.437 29.186 28.738 0.018 0.000 1.218 231 Q HN 0.506 8.811 8.270 0.059 0.000 0.405 232 L N 4.601 125.690 121.223 -0.222 0.000 2.278 232 L HA -0.021 3.784 4.340 -0.891 0.000 0.287 232 L C -0.376 176.455 176.870 -0.064 0.000 1.072 232 L CA -0.211 54.386 54.840 -0.404 0.000 0.819 232 L CB -0.597 41.213 42.059 -0.415 0.000 1.176 232 L HN 0.581 8.608 8.230 -0.148 0.114 0.435 233 E N 4.001 124.276 120.200 0.126 0.000 2.338 233 E HA -0.047 4.350 4.350 0.077 0.000 0.272 233 E C 0.660 177.316 176.600 0.092 0.000 1.029 233 E CA -0.608 55.867 56.400 0.125 0.000 0.872 233 E CB 1.370 31.170 29.700 0.167 0.000 1.015 233 E HN 0.038 8.606 8.360 0.345 0.000 0.417 234 D N 3.941 124.373 120.400 0.052 0.000 2.190 234 D HA -0.284 4.371 4.640 0.026 0.000 0.200 234 D C 1.199 177.525 176.300 0.043 0.000 0.992 234 D CA 3.808 57.829 54.000 0.036 0.000 0.854 234 D CB -0.223 40.592 40.800 0.024 0.000 0.936 234 D HN 0.344 8.741 8.370 0.045 0.000 0.462 235 G N -4.662 104.169 108.800 0.051 0.000 3.026 235 G HA2 -0.006 3.974 3.960 0.032 0.000 0.208 235 G HA3 -0.006 3.976 3.960 0.037 0.000 0.208 235 G C -0.119 174.814 174.900 0.055 0.000 1.169 235 G CA -0.434 44.692 45.100 0.043 0.000 0.788 235 G HN 0.165 8.467 8.290 0.056 0.022 0.533 236 R N -0.912 119.644 120.500 0.093 0.000 2.856 236 R HA 0.390 4.770 4.340 0.066 0.000 0.258 236 R C -0.857 175.511 176.300 0.114 0.000 1.066 236 R CA -2.530 53.642 56.100 0.119 0.000 1.045 236 R CB 2.628 33.077 30.300 0.249 0.000 1.178 236 R HN -0.411 7.723 8.270 0.104 0.199 0.499 237 T N -4.203 110.411 114.554 0.101 0.000 2.937 237 T HA 0.682 5.203 4.350 0.054 -0.139 0.283 237 T C 1.256 176.022 174.700 0.111 0.000 1.012 237 T CA -2.481 59.662 62.100 0.072 0.000 0.997 237 T CB 3.000 71.886 68.868 0.030 0.000 1.136 237 T HN 0.565 9.326 8.240 0.079 -0.474 0.551 238 L N -0.728 120.521 121.223 0.044 0.000 2.056 238 L HA -0.320 4.027 4.340 0.012 0.000 0.207 238 L C 2.065 178.955 176.870 0.034 0.000 1.078 238 L CA 3.225 58.072 54.840 0.012 0.000 0.749 238 L CB -0.201 41.826 42.059 -0.054 0.000 0.901 238 L HN 0.008 8.248 8.230 0.016 0.000 0.433 239 S N -1.198 114.514 115.700 0.020 0.000 2.447 239 S HA -0.263 4.211 4.470 0.008 0.000 0.233 239 S C 2.131 176.738 174.600 0.011 0.000 1.006 239 S CA 3.582 61.789 58.200 0.012 0.000 0.957 239 S CB -0.441 62.759 63.200 -0.000 0.000 0.773 239 S HN -0.434 7.884 8.310 0.013 0.000 0.507 240 D N 1.846 122.253 120.400 0.011 0.000 2.149 240 D HA -0.200 4.370 4.640 -0.117 0.000 0.198 240 D C 0.772 176.938 176.300 -0.223 0.000 0.990 240 D CA 2.757 56.687 54.000 -0.116 0.000 0.839 240 D CB -0.085 40.617 40.800 -0.163 0.000 0.948 240 D HN -0.217 8.026 8.370 0.049 0.157 0.460 241 Y N -4.481 115.822 120.300 0.005 0.000 2.571 241 Y HA 0.007 4.603 4.550 0.078 0.000 0.275 241 Y C -1.384 174.558 175.900 0.070 0.000 1.179 241 Y CA -0.403 57.731 58.100 0.056 0.000 1.242 241 Y CB 0.140 38.647 38.460 0.078 0.000 1.126 241 Y HN -0.809 7.615 8.280 0.267 0.017 0.524 242 N N -3.147 115.626 118.700 0.121 0.000 2.738 242 N HA -0.432 4.340 4.740 0.053 0.000 0.249 242 N C -1.379 174.175 175.510 0.073 0.000 1.047 242 N CA 1.391 54.498 53.050 0.094 0.000 0.707 242 N CB -1.961 36.598 38.487 0.119 0.000 0.937 242 N HN -0.329 7.881 8.380 0.071 0.212 0.545 243 I N -1.044 119.503 120.570 -0.038 0.000 2.342 243 I HA -0.168 3.863 4.170 -0.232 0.000 0.291 243 I C -0.710 175.352 176.117 -0.092 0.000 1.010 243 I CA 0.594 61.771 61.300 -0.204 0.000 1.308 243 I CB 0.067 37.809 38.000 -0.429 0.000 1.400 243 I HN -0.166 8.036 8.210 -0.013 0.000 0.488 244 Q N 6.376 126.149 119.800 -0.046 0.000 3.304 244 Q HA 0.376 4.703 4.340 -0.022 0.000 0.269 244 Q C -0.715 175.280 176.000 -0.009 0.000 1.025 244 Q CA -2.226 53.571 55.803 -0.011 0.000 0.836 244 Q CB 2.702 31.456 28.738 0.028 0.000 1.831 244 Q HN 0.064 8.318 8.270 -0.027 0.000 0.455 245 K N -1.138 119.269 120.400 0.012 0.000 2.237 245 K HA -0.057 4.356 4.320 -0.022 -0.105 0.270 245 K C 0.008 176.652 176.600 0.073 0.000 1.015 245 K CA 0.913 57.208 56.287 0.013 0.000 0.949 245 K CB 0.270 32.776 32.500 0.011 0.000 0.976 245 K HN 0.089 8.349 8.250 0.018 0.000 0.472 246 E N -1.254 118.996 120.200 0.083 0.000 2.722 246 E HA -0.507 4.030 4.350 0.312 0.000 0.265 246 E C -0.881 175.935 176.600 0.361 0.000 1.081 246 E CA 0.981 57.564 56.400 0.305 0.000 0.781 246 E CB -1.805 28.102 29.700 0.344 0.000 1.372 246 E HN 0.807 9.052 8.360 -0.020 0.104 0.423 247 S N -2.326 113.513 115.700 0.232 0.000 2.565 247 S HA 0.010 4.672 4.470 0.320 0.000 0.276 247 S C -0.291 174.533 174.600 0.374 0.000 1.326 247 S CA 1.120 59.489 58.200 0.282 0.000 1.045 247 S CB 1.237 64.493 63.200 0.093 0.000 0.918 247 S HN -0.773 7.576 8.310 0.120 0.033 0.505 248 T N 5.057 119.874 114.554 0.438 0.000 2.875 248 T HA 0.145 4.828 4.350 0.320 -0.140 0.307 248 T C -0.626 174.329 174.700 0.424 0.000 1.013 248 T CA -0.644 61.658 62.100 0.338 0.000 0.970 248 T CB 0.039 69.010 68.868 0.172 0.000 0.986 248 T HN 0.123 8.641 8.240 0.462 0.000 0.536 249 L N 6.284 127.713 121.223 0.344 0.000 2.399 249 L HA 0.142 4.809 4.340 0.546 0.000 0.265 249 L C -1.474 175.537 176.870 0.235 0.000 1.089 249 L CA -0.387 54.651 54.840 0.330 0.000 0.802 249 L CB 2.565 44.723 42.059 0.165 0.000 1.180 249 L HN 0.863 9.150 8.230 0.278 0.110 0.454 250 H N 1.857 120.995 119.070 0.113 0.000 2.744 250 H HA 0.465 5.232 4.556 0.057 -0.177 0.339 250 H C -1.949 173.402 175.328 0.037 0.000 1.004 250 H CA -1.537 54.547 56.048 0.059 0.000 1.257 250 H CB 3.377 33.159 29.762 0.033 0.000 1.552 250 H HN 0.529 8.980 8.280 0.285 0.000 0.522 251 L N 8.281 129.536 121.223 0.053 0.000 2.264 251 L HA 0.341 4.871 4.340 0.097 -0.132 0.289 251 L C -2.653 174.295 176.870 0.131 0.000 1.044 251 L CA -1.147 53.738 54.840 0.075 0.000 0.807 251 L CB 1.902 43.964 42.059 0.006 0.000 1.192 251 L HN 0.846 8.877 8.230 -0.152 0.108 0.425 252 V N 7.304 127.305 119.914 0.145 0.000 2.513 252 V HA 0.212 4.423 4.120 0.153 0.000 0.299 252 V C -1.550 174.582 176.094 0.063 0.000 1.035 252 V CA -1.008 61.368 62.300 0.126 0.000 0.889 252 V CB 1.793 33.679 31.823 0.106 0.000 0.988 252 V HN 0.691 8.837 8.190 0.114 0.112 0.440 253 L N -0.019 121.234 121.223 0.050 0.000 3.055 253 L HA 0.351 4.708 4.340 0.028 0.000 0.260 253 L C -1.550 175.336 176.870 0.026 0.000 0.986 253 L CA 0.015 54.874 54.840 0.031 0.000 1.009 253 L CB 1.813 43.886 42.059 0.023 0.000 1.508 253 L HN -0.056 8.210 8.230 0.060 0.000 0.407 254 R N 0.058 120.569 120.500 0.019 0.000 3.688 254 R HA 0.005 4.355 4.340 0.017 0.000 0.194 254 R C -0.082 176.225 176.300 0.012 0.000 1.677 254 R CA -0.040 56.069 56.100 0.015 0.000 1.351 254 R CB -2.341 27.966 30.300 0.012 0.000 1.338 254 R HN 0.281 8.561 8.270 0.017 0.000 0.731 255 L N 1.021 122.252 121.223 0.013 0.000 2.156 255 L HA -0.296 4.048 4.340 0.007 0.000 0.208 255 L C 1.516 178.390 176.870 0.007 0.000 1.095 255 L CA 1.797 56.642 54.840 0.008 0.000 0.770 255 L CB -0.132 41.931 42.059 0.006 0.000 0.914 255 L HN -0.004 8.191 8.230 0.017 0.045 0.439 256 R N -1.690 118.815 120.500 0.008 0.000 2.120 256 R HA -0.234 4.109 4.340 0.005 0.000 0.234 256 R C 1.850 178.153 176.300 0.005 0.000 1.123 256 R CA 1.609 57.712 56.100 0.007 0.000 0.975 256 R CB 0.043 30.347 30.300 0.008 0.000 0.866 256 R HN 0.052 8.329 8.270 0.011 0.000 0.446 257 G N -1.580 107.223 108.800 0.006 0.000 4.655 257 G HA2 -0.379 3.584 3.960 0.005 0.000 0.220 257 G HA3 -0.379 3.584 3.960 0.004 0.000 0.220 257 G C -0.078 174.825 174.900 0.005 0.000 1.403 257 G CA 0.330 45.433 45.100 0.005 0.000 0.931 257 G HN -0.075 8.201 8.290 0.007 0.018 0.654 258 G N 0.000 108.803 108.800 0.004 0.000 5.446 258 G HA2 0.000 nan 3.960 nan 0.000 0.244 258 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 258 G CA 0.000 45.102 45.100 0.004 0.000 0.502 258 G HN 0.000 8.228 8.290 0.004 0.065 0.925