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 1rf8_1_B DATA FIRST_RESID 215 DATA SEQUENCE GSIGLEAEIE TTTDETDDGT NTVSHILNVL KDATPIEDVF SFNYPEGIEG DATA SEQUENCE PDIKYKKEHV KYTYGPTFLL QFKDKLNVKA DAEWVQSTAS KIVIPPGMGR 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 215 G HA2 0.000 nan 3.960 nan 0.000 0.244 215 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 215 G C 0.000 174.900 174.900 0.001 0.000 0.946 215 G CA 0.000 45.100 45.100 0.001 0.000 0.502 216 S N 1.641 117.342 115.700 0.001 0.000 2.672 216 S HA 0.306 4.777 4.470 0.001 0.000 0.291 216 S C -0.910 173.691 174.600 0.001 0.000 1.145 216 S CA 0.257 58.458 58.200 0.001 0.000 1.013 216 S CB 1.312 64.513 63.200 0.001 0.000 1.017 216 S HN -0.112 8.199 8.310 0.001 0.000 0.487 217 I N 1.996 122.566 120.570 0.001 0.000 2.697 217 I HA 0.280 4.451 4.170 0.001 0.000 0.279 217 I C -0.094 176.024 176.117 0.001 0.000 1.171 217 I CA -0.260 61.040 61.300 0.001 0.000 1.135 217 I CB -0.736 37.265 38.000 0.001 0.000 1.445 217 I HN 0.222 8.432 8.210 0.001 0.000 0.541 218 G N 5.353 114.153 108.800 0.001 0.000 2.265 218 G HA2 -0.089 3.872 3.960 0.001 0.000 0.246 218 G HA3 -0.089 3.872 3.960 0.001 0.000 0.246 218 G C -1.251 173.649 174.900 0.001 0.000 1.299 218 G CA -0.715 44.386 45.100 0.001 0.000 1.117 218 G HN -0.089 8.202 8.290 0.001 0.000 0.485 219 L N 2.332 123.556 121.223 0.001 0.000 2.283 219 L HA 0.180 4.520 4.340 0.001 0.000 0.281 219 L C 0.552 177.422 176.870 0.002 0.000 1.033 219 L CA -0.567 54.274 54.840 0.001 0.000 0.848 219 L CB 0.598 42.658 42.059 0.001 0.000 1.226 219 L HN 0.260 8.491 8.230 0.001 0.000 0.429 220 E N 4.442 124.643 120.200 0.002 0.000 2.409 220 E HA -0.141 4.210 4.350 0.002 0.000 0.198 220 E C -0.494 176.107 176.600 0.002 0.000 1.024 220 E CA 0.572 56.973 56.400 0.002 0.000 0.861 220 E CB 0.317 30.018 29.700 0.002 0.000 0.788 220 E HN 0.546 8.906 8.360 0.001 0.000 0.521 221 A N -0.238 122.583 122.820 0.002 0.000 2.341 221 A HA 0.188 4.509 4.320 0.002 0.000 0.326 221 A C -1.005 176.580 177.584 0.002 0.000 1.402 221 A CA -0.567 51.471 52.037 0.002 0.000 0.957 221 A CB -0.016 18.985 19.000 0.002 0.000 1.151 221 A HN -0.535 7.545 8.150 0.002 0.071 0.533 222 E N 4.007 124.208 120.200 0.002 0.000 2.199 222 E HA 0.204 4.556 4.350 0.002 0.000 0.265 222 E C -0.752 175.850 176.600 0.003 0.000 0.882 222 E CA -0.729 55.673 56.400 0.003 0.000 0.759 222 E CB 2.026 31.728 29.700 0.003 0.000 1.148 222 E HN 0.186 8.548 8.360 0.002 0.000 0.412 223 I N 1.484 122.056 120.570 0.003 0.000 2.440 223 I HA 0.294 4.466 4.170 0.003 0.000 0.294 223 I C -0.261 175.858 176.117 0.004 0.000 0.995 223 I CA -0.403 60.899 61.300 0.003 0.000 1.306 223 I CB 1.096 39.097 38.000 0.003 0.000 1.407 223 I HN 0.145 8.357 8.210 0.003 0.000 0.501 224 E N 6.122 126.324 120.200 0.004 0.000 2.255 224 E HA 0.159 4.511 4.350 0.004 0.000 0.256 224 E C -1.028 175.575 176.600 0.005 0.000 0.887 224 E CA -0.426 55.977 56.400 0.005 0.000 0.782 224 E CB 1.309 31.012 29.700 0.005 0.000 1.214 224 E HN 0.157 8.520 8.360 0.004 0.000 0.417 225 T N 5.047 119.604 114.554 0.005 0.000 2.286 225 T HA -0.234 4.119 4.350 0.005 0.000 0.529 225 T C 0.022 174.726 174.700 0.006 0.000 0.839 225 T CA 1.029 63.132 62.100 0.006 0.000 2.802 225 T CB -0.385 68.486 68.868 0.006 0.000 1.699 225 T HN 0.433 8.676 8.240 0.005 0.000 0.428 226 T N 2.160 116.718 114.554 0.005 0.000 3.044 226 T HA -0.108 4.246 4.350 0.006 0.000 0.237 226 T C 0.642 175.345 174.700 0.005 0.000 1.001 226 T CA 1.098 63.201 62.100 0.005 0.000 1.160 226 T CB 0.896 69.766 68.868 0.004 0.000 0.889 226 T HN -0.194 8.049 8.240 0.005 0.000 0.442 227 T N 0.673 115.231 114.554 0.005 0.000 12.137 227 T HA -0.465 3.888 4.350 0.006 0.000 0.392 227 T C -0.881 173.822 174.700 0.005 0.000 1.476 227 T CA 1.816 63.920 62.100 0.006 0.000 2.238 227 T CB -0.892 67.981 68.868 0.008 0.000 2.663 227 T HN -0.627 7.616 8.240 0.005 0.000 0.680 228 D N 2.048 122.452 120.400 0.006 0.000 2.890 228 D HA -0.344 4.299 4.640 0.005 0.000 0.226 228 D C -1.246 175.055 176.300 0.002 0.000 1.207 228 D CA 1.183 55.185 54.000 0.004 0.000 0.764 228 D CB -0.332 40.470 40.800 0.003 0.000 0.948 228 D HN 0.116 8.490 8.370 0.007 0.000 0.404 229 E N 0.750 120.952 120.200 0.003 0.000 2.667 229 E HA 0.030 4.377 4.350 -0.005 0.000 0.386 229 E C -2.099 174.502 176.600 0.002 0.000 1.000 229 E CA 0.351 56.751 56.400 -0.001 0.000 0.722 229 E CB 0.832 30.532 29.700 -0.000 0.000 1.529 229 E HN -0.130 8.234 8.360 0.007 0.000 0.390 230 T N 2.630 117.182 114.554 -0.004 0.000 2.879 230 T HA 0.296 4.652 4.350 0.010 0.000 0.290 230 T C -0.187 174.486 174.700 -0.045 0.000 0.993 230 T CA -0.720 61.378 62.100 -0.003 0.000 0.975 230 T CB 1.243 70.126 68.868 0.024 0.000 0.981 230 T HN -0.173 8.060 8.240 -0.011 0.000 0.439 231 D N 3.900 124.266 120.400 -0.057 0.000 9.888 231 D HA -0.319 4.277 4.640 -0.074 0.000 0.356 231 D C -1.024 175.237 176.300 -0.065 0.000 2.948 231 D CA 1.046 54.991 54.000 -0.091 0.000 2.242 231 D CB 0.548 41.235 40.800 -0.187 0.000 1.138 231 D HN 0.318 8.671 8.370 -0.028 0.000 1.101 232 D N 1.085 121.447 120.400 -0.064 0.000 2.370 232 D HA -0.025 4.592 4.640 -0.038 0.000 0.230 232 D C 0.332 176.601 176.300 -0.051 0.000 1.143 232 D CA -0.073 53.898 54.000 -0.047 0.000 0.834 232 D CB -0.149 40.627 40.800 -0.039 0.000 0.944 232 D HN 0.245 8.571 8.370 -0.074 0.000 0.504 233 G N 0.403 109.164 108.800 -0.064 0.000 2.131 233 G HA2 -0.363 3.560 3.960 -0.062 0.000 0.223 233 G HA3 -0.363 3.569 3.960 -0.048 0.000 0.223 233 G C -0.610 174.248 174.900 -0.070 0.000 0.990 233 G CA -0.046 45.018 45.100 -0.061 0.000 0.671 233 G HN -0.068 8.063 8.290 -0.077 0.112 0.521 234 T N 0.065 114.565 114.554 -0.091 0.000 2.767 234 T HA 0.047 4.353 4.350 -0.072 0.000 0.284 234 T C -0.892 173.733 174.700 -0.126 0.000 0.973 234 T CA -1.247 60.797 62.100 -0.093 0.000 0.996 234 T CB 1.049 69.867 68.868 -0.084 0.000 0.927 234 T HN -0.608 7.669 8.240 -0.103 -0.098 0.456 235 N N 6.774 125.417 118.700 -0.094 0.000 2.426 235 N HA 0.218 4.883 4.740 -0.126 0.000 0.275 235 N C -1.038 174.436 175.510 -0.060 0.000 1.019 235 N CA -0.947 52.051 53.050 -0.087 0.000 0.941 235 N CB 1.634 40.086 38.487 -0.058 0.000 1.123 235 N HN 0.294 8.630 8.380 -0.073 0.000 0.486 236 T N 2.324 116.856 114.554 -0.037 0.000 2.863 236 T HA 0.242 4.580 4.350 -0.022 0.000 0.285 236 T C 0.196 174.922 174.700 0.043 0.000 1.009 236 T CA -1.083 61.018 62.100 0.002 0.000 0.989 236 T CB 3.054 71.933 68.868 0.018 0.000 1.004 236 T HN 0.212 8.425 8.240 -0.044 0.000 0.455 237 V N 5.092 125.012 119.914 0.010 0.000 2.252 237 V HA -0.477 3.667 4.120 0.040 0.000 0.249 237 V C 1.444 177.569 176.094 0.052 0.000 1.056 237 V CA 4.039 66.349 62.300 0.018 0.000 1.022 237 V CB -0.513 31.277 31.823 -0.055 0.000 0.641 237 V HN 0.576 8.754 8.190 -0.020 0.000 0.445 238 S N -2.001 113.725 115.700 0.043 0.000 2.368 238 S HA -0.391 4.101 4.470 0.037 0.000 0.225 238 S C 1.765 176.399 174.600 0.056 0.000 1.030 238 S CA 3.391 61.617 58.200 0.044 0.000 0.999 238 S CB -0.494 62.725 63.200 0.032 0.000 0.844 238 S HN 0.015 8.341 8.310 0.026 0.000 0.459 239 H N 2.720 121.787 119.070 -0.004 0.000 2.270 239 H HA -0.245 4.309 4.556 -0.005 0.000 0.299 239 H C 2.024 177.350 175.328 -0.002 0.000 1.077 239 H CA 3.924 59.968 56.048 -0.006 0.000 1.294 239 H CB 0.125 29.880 29.762 -0.013 0.000 1.371 239 H HN -0.263 8.049 8.280 0.177 0.074 0.491 240 I N -2.392 118.271 120.570 0.155 0.000 2.163 240 I HA -0.429 3.791 4.170 0.083 0.000 0.240 240 I C 2.377 178.522 176.117 0.047 0.000 1.081 240 I CA 3.749 65.099 61.300 0.083 0.000 1.353 240 I CB -0.429 37.610 38.000 0.065 0.000 1.054 240 I HN 0.078 8.395 8.210 0.178 0.000 0.407 241 L N -1.099 120.164 121.223 0.067 0.000 2.129 241 L HA -0.408 3.979 4.340 0.080 0.000 0.212 241 L C 2.143 179.031 176.870 0.030 0.000 1.087 241 L CA 3.056 57.938 54.840 0.070 0.000 0.757 241 L CB -1.528 40.592 42.059 0.101 0.000 0.896 241 L HN 0.487 8.663 8.230 0.081 0.103 0.434 242 N N -2.474 116.225 118.700 -0.001 0.000 2.244 242 N HA -0.236 4.492 4.740 -0.021 0.000 0.183 242 N C 2.053 177.535 175.510 -0.047 0.000 1.016 242 N CA 2.647 55.673 53.050 -0.040 0.000 0.866 242 N CB -0.330 38.098 38.487 -0.098 0.000 0.980 242 N HN -0.089 8.077 8.380 0.004 0.217 0.430 243 V N -2.152 117.736 119.914 -0.043 0.000 2.490 243 V HA -0.257 3.832 4.120 -0.052 0.000 0.250 243 V C 1.313 177.399 176.094 -0.014 0.000 1.061 243 V CA 3.695 65.975 62.300 -0.034 0.000 1.064 243 V CB -0.577 31.235 31.823 -0.019 0.000 0.670 243 V HN 0.133 8.137 8.190 -0.032 0.167 0.461 244 L N 0.272 121.496 121.223 0.002 0.000 2.093 244 L HA -0.243 4.102 4.340 0.008 0.000 0.208 244 L C 2.179 179.052 176.870 0.006 0.000 1.085 244 L CA 1.621 56.468 54.840 0.011 0.000 0.755 244 L CB -1.659 40.417 42.059 0.029 0.000 0.904 244 L HN -0.778 7.331 8.230 0.008 0.127 0.435 245 K N -2.647 117.754 120.400 0.002 0.000 2.189 245 K HA -0.291 4.032 4.320 0.006 0.000 0.207 245 K C 0.038 176.636 176.600 -0.004 0.000 1.046 245 K CA 2.693 58.980 56.287 -0.001 0.000 0.928 245 K CB 0.114 32.610 32.500 -0.007 0.000 0.720 245 K HN -0.657 7.503 8.250 0.001 0.091 0.458 246 D N -2.511 117.884 120.400 -0.009 0.000 2.886 246 D HA 0.094 4.731 4.640 -0.005 0.000 0.355 246 D C -1.705 174.591 176.300 -0.008 0.000 1.274 246 D CA -0.524 53.471 54.000 -0.009 0.000 0.836 246 D CB 0.170 40.961 40.800 -0.014 0.000 1.109 246 D HN -0.721 7.505 8.370 -0.012 0.136 0.488 247 A N 0.679 123.497 122.820 -0.004 0.000 2.347 247 A HA 0.422 4.737 4.320 -0.008 0.000 0.301 247 A C -0.674 176.907 177.584 -0.004 0.000 1.163 247 A CA -0.598 51.435 52.037 -0.006 0.000 0.860 247 A CB 1.701 20.698 19.000 -0.005 0.000 1.367 247 A HN -0.357 7.792 8.150 -0.001 0.000 0.461 248 T N -0.827 113.721 114.554 -0.010 0.000 2.948 248 T HA 0.367 4.717 4.350 0.000 0.000 0.285 248 T C -1.046 173.648 174.700 -0.009 0.000 1.019 248 T CA -2.158 59.938 62.100 -0.007 0.000 1.013 248 T CB -0.583 68.280 68.868 -0.008 0.000 1.117 248 T HN -0.127 8.103 8.240 -0.017 0.000 0.533 249 P HA 0.167 4.599 4.420 0.020 0.000 0.288 249 P C -1.401 175.899 177.300 -0.000 0.000 1.291 249 P CA -0.674 62.435 63.100 0.015 0.000 0.766 249 P CB 0.658 32.377 31.700 0.031 0.000 1.242 250 I N -1.295 119.298 120.570 0.038 0.000 2.608 250 I HA 0.113 4.261 4.170 -0.036 0.000 0.295 250 I C -1.177 175.032 176.117 0.154 0.000 1.049 250 I CA -1.332 60.000 61.300 0.052 0.000 1.063 250 I CB 2.717 40.764 38.000 0.077 0.000 1.248 250 I HN -0.227 8.022 8.210 0.065 0.000 0.424 251 E N 3.895 124.234 120.200 0.232 0.000 2.340 251 E HA -0.004 4.428 4.350 0.135 0.000 0.194 251 E C -1.619 175.091 176.600 0.183 0.000 0.996 251 E CA 1.067 57.583 56.400 0.194 0.000 0.869 251 E CB 1.066 30.867 29.700 0.169 0.000 0.835 251 E HN 0.265 8.804 8.360 0.299 0.000 0.493 252 D N -7.063 113.555 120.400 0.362 0.000 10.001 252 D HA -0.203 4.617 4.640 0.301 0.000 0.295 252 D C -0.433 175.661 176.300 -0.343 0.000 2.868 252 D CA -0.165 53.925 54.000 0.150 0.000 2.701 252 D CB 0.336 41.057 40.800 -0.132 0.000 1.895 252 D HN -0.805 7.931 8.370 0.666 0.034 0.911 253 V N -1.711 117.746 119.914 -0.762 0.000 2.250 253 V HA -0.445 2.444 4.120 -2.052 0.000 0.250 253 V C 1.242 176.346 176.094 -1.651 0.000 1.039 253 V CA 3.914 65.172 62.300 -1.737 0.000 1.042 253 V CB -0.616 29.978 31.823 -2.048 0.000 0.673 253 V HN 0.178 8.123 8.190 -0.408 0.000 0.477 254 F N -4.811 114.673 119.950 -0.778 0.000 2.449 254 F HA 0.111 4.552 4.527 -0.606 -0.277 0.299 254 F C 2.272 177.792 175.800 -0.467 0.000 1.092 254 F CA 1.847 59.522 58.000 -0.542 0.000 1.446 254 F CB -1.107 37.740 39.000 -0.256 0.000 1.084 254 F HN -0.133 7.422 8.300 -1.242 0.000 0.567 255 S N -1.557 113.939 115.700 -0.340 0.000 2.453 255 S HA -0.099 4.341 4.470 -0.051 0.000 0.231 255 S C -0.778 173.793 174.600 -0.047 0.000 1.005 255 S CA 2.059 60.192 58.200 -0.111 0.000 0.949 255 S CB 0.738 63.958 63.200 0.034 0.000 0.774 255 S HN 0.072 7.927 8.310 -0.511 0.149 0.510 256 F N -1.516 118.366 119.950 -0.113 0.000 2.507 256 F HA 0.218 4.696 4.527 -0.082 0.000 0.328 256 F C -2.047 173.566 175.800 -0.312 0.000 1.136 256 F CA -2.575 55.359 58.000 -0.111 0.000 0.930 256 F CB 1.109 40.115 39.000 0.009 0.000 1.166 256 F HN -0.347 7.096 8.300 -1.160 0.160 0.436 257 N N 2.925 121.524 118.700 -0.169 0.000 2.415 257 N HA 0.072 4.382 4.740 -0.717 0.000 0.246 257 N C -0.667 174.747 175.510 -0.161 0.000 1.078 257 N CA -1.202 51.639 53.050 -0.350 0.000 0.942 257 N CB -0.375 38.003 38.487 -0.182 0.000 1.140 257 N HN 0.223 8.581 8.380 -0.037 0.000 0.501 258 Y N 1.650 122.052 120.300 0.171 0.000 2.531 258 Y HA 0.078 4.748 4.550 0.200 0.000 0.347 258 Y C -1.377 174.594 175.900 0.118 0.000 1.024 258 Y CA -4.028 54.189 58.100 0.194 0.000 1.306 258 Y CB -0.621 38.002 38.460 0.272 0.000 1.149 258 Y HN -0.199 7.159 8.280 -1.537 0.000 0.527 259 P HA 0.125 4.605 4.420 0.100 0.000 0.283 259 P C -0.999 176.371 177.300 0.117 0.000 1.412 259 P CA -0.234 62.938 63.100 0.120 0.000 0.912 259 P CB -0.190 31.558 31.700 0.080 0.000 1.132 260 E N 5.621 125.891 120.200 0.118 0.000 2.415 260 E HA -0.080 4.309 4.350 0.065 0.000 0.287 260 E C -0.068 176.582 176.600 0.083 0.000 1.068 260 E CA 0.263 56.715 56.400 0.087 0.000 0.732 260 E CB -0.086 29.662 29.700 0.081 0.000 1.168 260 E HN -0.124 8.314 8.360 0.131 0.000 0.418 261 G N 0.487 109.333 108.800 0.075 0.000 2.175 261 G HA2 -0.281 3.713 3.960 0.058 0.000 0.265 261 G HA3 -0.281 3.712 3.960 0.055 0.000 0.265 261 G C -1.020 173.937 174.900 0.094 0.000 0.979 261 G CA 1.220 46.361 45.100 0.068 0.000 0.663 261 G HN 0.235 8.567 8.290 0.069 0.000 0.533 262 I N -6.223 114.432 120.570 0.142 0.000 3.354 262 I HA 0.311 4.583 4.170 0.168 0.000 0.316 262 I C -2.521 173.764 176.117 0.281 0.000 1.182 262 I CA -2.981 58.446 61.300 0.212 0.000 0.942 262 I CB 3.361 41.504 38.000 0.237 0.000 1.299 262 I HN -0.931 7.287 8.210 0.147 0.080 0.473 263 E N 0.648 121.065 120.200 0.362 0.000 3.546 263 E HA 0.107 4.436 4.350 -0.034 0.000 0.348 263 E C -2.147 174.513 176.600 0.101 0.000 1.092 263 E CA 0.367 56.845 56.400 0.129 0.000 0.878 263 E CB 1.957 31.651 29.700 -0.010 0.000 1.210 263 E HN 0.233 8.830 8.360 0.395 0.000 0.497 264 G N 4.746 113.438 108.800 -0.180 0.000 3.102 264 G HA2 0.495 4.510 3.960 0.091 0.000 0.345 264 G HA3 0.495 4.343 3.960 -0.186 0.000 0.345 264 G C -1.496 173.354 174.900 -0.083 0.000 1.200 264 G CA -2.371 42.674 45.100 -0.091 0.000 1.163 264 G HN 0.554 8.236 8.290 -1.014 0.000 0.465 265 P HA 0.072 4.480 4.420 -0.020 0.000 0.212 265 P C -0.976 176.372 177.300 0.080 0.000 1.163 265 P CA 1.754 64.879 63.100 0.042 0.000 0.892 265 P CB 0.861 32.526 31.700 -0.059 0.000 0.766 266 D N -5.969 114.427 120.400 -0.006 0.000 2.514 266 D HA -0.091 4.212 4.640 -0.561 0.000 0.225 266 D C 1.106 177.403 176.300 -0.005 0.000 1.159 266 D CA -0.594 53.269 54.000 -0.229 0.000 0.823 266 D CB -0.288 40.349 40.800 -0.272 0.000 1.097 266 D HN -0.024 8.371 8.370 0.041 0.000 0.519 267 I N 0.543 121.261 120.570 0.246 0.000 3.187 267 I HA -0.597 3.670 4.170 0.161 0.000 0.193 267 I C 1.734 177.997 176.117 0.244 0.000 0.840 267 I CA 3.425 64.884 61.300 0.265 0.000 1.121 267 I CB -0.600 37.582 38.000 0.304 0.000 0.859 267 I HN -0.209 8.153 8.210 0.253 0.000 0.334 268 K N -0.878 119.787 120.400 0.442 0.000 2.379 268 K HA -0.108 4.326 4.320 0.191 0.000 0.194 268 K C 1.880 178.518 176.600 0.064 0.000 1.031 268 K CA 1.568 58.044 56.287 0.315 0.000 1.037 268 K CB -0.248 32.508 32.500 0.426 0.000 0.824 268 K HN 0.182 8.938 8.250 0.844 0.000 0.516 269 Y N 0.404 120.355 120.300 -0.582 0.000 2.446 269 Y HA -0.296 3.771 4.550 -0.804 0.000 0.287 269 Y C 1.433 177.133 175.900 -0.334 0.000 1.159 269 Y CA 2.612 60.223 58.100 -0.815 0.000 1.297 269 Y CB -0.572 37.192 38.460 -1.160 0.000 0.974 269 Y HN 0.105 7.936 8.280 -0.496 0.151 0.557 270 K N -2.229 118.177 120.400 0.009 0.000 2.426 270 K HA -0.161 4.203 4.320 0.072 0.000 0.193 270 K C 0.884 177.480 176.600 -0.005 0.000 1.028 270 K CA 1.302 57.608 56.287 0.032 0.000 1.047 270 K CB -0.237 32.286 32.500 0.038 0.000 0.821 270 K HN -0.656 7.534 8.250 0.006 0.063 0.513 271 K N -1.849 118.543 120.400 -0.013 0.000 2.442 271 K HA -0.152 4.181 4.320 0.022 0.000 0.199 271 K C -0.863 175.733 176.600 -0.007 0.000 1.044 271 K CA 0.032 56.323 56.287 0.008 0.000 0.941 271 K CB -0.791 31.731 32.500 0.038 0.000 0.759 271 K HN 0.088 8.128 8.250 -0.018 0.199 0.472 272 E N -2.159 118.014 120.200 -0.045 0.000 7.497 272 E HA -0.308 4.012 4.350 -0.050 0.000 0.252 272 E C -0.370 176.254 176.600 0.039 0.000 0.836 272 E CA 0.554 56.940 56.400 -0.023 0.000 1.569 272 E CB -1.065 28.640 29.700 0.008 0.000 0.905 272 E HN -0.547 7.677 8.360 -0.092 0.081 0.263 273 H N -0.406 118.564 119.070 -0.165 0.000 4.251 273 H HA -0.367 4.106 4.556 -0.140 0.000 0.125 273 H C -0.704 174.501 175.328 -0.205 0.000 0.689 273 H CA 1.249 57.209 56.048 -0.146 0.000 1.244 273 H CB -0.325 29.394 29.762 -0.071 0.000 0.672 273 H HN 0.629 8.844 8.280 -0.109 0.000 0.576 274 V N -3.078 116.709 119.914 -0.212 0.000 0.690 274 V HA -0.713 3.315 4.120 -0.152 0.000 0.092 274 V C 1.529 177.579 176.094 -0.073 0.000 0.783 274 V CA 2.831 64.968 62.300 -0.271 0.000 3.099 274 V CB -0.724 30.637 31.823 -0.768 0.000 0.191 274 V HN 0.127 8.100 8.190 -0.184 0.107 0.090 275 K N -3.506 116.798 120.400 -0.160 0.000 6.290 275 K HA -0.377 3.809 4.320 -0.224 0.000 0.468 275 K C -1.698 174.739 176.600 -0.272 0.000 0.353 275 K CA 2.005 58.231 56.287 -0.102 0.000 1.965 275 K CB -0.585 32.025 32.500 0.182 0.000 0.605 275 K HN 0.450 8.528 8.250 -0.286 0.000 0.718 276 Y N -2.599 117.791 120.300 0.150 0.000 2.720 276 Y HA 0.242 5.156 4.550 0.334 -0.163 0.279 276 Y C -1.155 174.906 175.900 0.268 0.000 1.013 276 Y CA -1.492 56.748 58.100 0.232 0.000 1.170 276 Y CB 1.771 40.303 38.460 0.121 0.000 1.150 276 Y HN -0.648 7.719 8.280 0.275 0.079 0.596 277 T N -0.244 114.580 114.554 0.450 0.000 2.788 277 T HA 0.099 4.641 4.350 0.321 0.000 0.296 277 T C -0.815 174.127 174.700 0.402 0.000 1.009 277 T CA -1.704 60.642 62.100 0.411 0.000 0.949 277 T CB 1.127 70.192 68.868 0.328 0.000 0.946 277 T HN -0.482 8.027 8.240 0.449 0.000 0.453 278 Y N 5.669 125.949 120.300 -0.034 0.000 2.434 278 Y HA 0.112 4.349 4.550 -0.522 0.000 0.341 278 Y C 0.723 176.620 175.900 -0.005 0.000 0.965 278 Y CA -2.258 55.730 58.100 -0.185 0.000 1.205 278 Y CB 0.314 38.718 38.460 -0.094 0.000 1.121 278 Y HN 0.281 8.809 8.280 0.414 0.000 0.507 279 G N 4.288 113.130 108.800 0.071 0.000 2.614 279 G HA2 -0.217 3.856 3.960 0.189 0.000 0.229 279 G HA3 -0.217 3.852 3.960 0.181 0.000 0.229 279 G C -0.828 174.210 174.900 0.231 0.000 1.232 279 G CA -0.786 44.424 45.100 0.183 0.000 0.857 279 G HN 0.398 8.567 8.290 -0.202 0.000 0.560 280 P HA -0.181 4.318 4.420 0.132 0.000 0.216 280 P C 1.356 178.736 177.300 0.134 0.000 1.153 280 P CA 2.567 65.750 63.100 0.138 0.000 0.844 280 P CB 0.360 32.122 31.700 0.103 0.000 0.787 281 T N -4.063 110.575 114.554 0.141 0.000 2.857 281 T HA -0.199 4.202 4.350 0.084 0.000 0.266 281 T C 1.790 176.566 174.700 0.127 0.000 1.048 281 T CA 3.029 65.200 62.100 0.117 0.000 1.139 281 T CB -0.239 68.697 68.868 0.113 0.000 0.874 281 T HN -0.128 8.200 8.240 0.148 0.000 0.455 282 F N 3.288 123.260 119.950 0.037 0.000 2.046 282 F HA -0.364 4.165 4.527 0.004 0.000 0.297 282 F C 1.049 176.856 175.800 0.013 0.000 1.123 282 F CA 2.938 60.938 58.000 -0.001 0.000 1.199 282 F CB -0.089 38.876 39.000 -0.058 0.000 0.972 282 F HN -0.388 8.102 8.300 0.316 0.000 0.474 283 L N -2.552 118.716 121.223 0.075 0.000 2.089 283 L HA -0.499 3.653 4.340 -0.312 0.000 0.213 283 L C 2.083 178.918 176.870 -0.058 0.000 1.079 283 L CA 3.079 57.881 54.840 -0.063 0.000 0.758 283 L CB -0.442 41.679 42.059 0.104 0.000 0.891 283 L HN -0.359 8.111 8.230 0.399 0.000 0.433 284 L N -1.935 119.280 121.223 -0.013 0.000 1.989 284 L HA -0.556 3.798 4.340 0.024 0.000 0.211 284 L C 1.965 178.820 176.870 -0.026 0.000 1.071 284 L CA 3.575 58.417 54.840 0.003 0.000 0.749 284 L CB -0.255 41.816 42.059 0.020 0.000 0.890 284 L HN -0.765 7.365 8.230 0.026 0.115 0.431 285 Q N -2.044 117.704 119.800 -0.087 0.000 2.133 285 Q HA -0.439 4.012 4.340 -0.070 -0.153 0.208 285 Q C 2.820 178.759 176.000 -0.102 0.000 0.991 285 Q CA 2.911 58.646 55.803 -0.113 0.000 0.867 285 Q CB -0.326 28.300 28.738 -0.187 0.000 0.911 285 Q HN -0.494 7.644 8.270 -0.103 0.070 0.417 286 F N -1.109 118.633 119.950 -0.347 0.000 2.091 286 F HA -0.424 3.950 4.527 -0.254 0.000 0.299 286 F C 1.537 177.264 175.800 -0.121 0.000 1.103 286 F CA 3.510 61.358 58.000 -0.253 0.000 1.228 286 F CB -0.136 38.713 39.000 -0.253 0.000 0.984 286 F HN -0.429 7.728 8.300 -0.096 0.086 0.477 287 K N -1.464 118.992 120.400 0.093 0.000 2.160 287 K HA -0.438 3.932 4.320 0.083 0.000 0.206 287 K C 2.112 178.712 176.600 -0.001 0.000 1.047 287 K CA 3.309 59.628 56.287 0.054 0.000 0.930 287 K CB -0.626 31.903 32.500 0.048 0.000 0.720 287 K HN -0.226 7.989 8.250 0.101 0.095 0.450 288 D N -1.299 119.083 120.400 -0.030 0.000 2.097 288 D HA -0.177 4.446 4.640 -0.029 0.000 0.195 288 D C 2.200 178.459 176.300 -0.068 0.000 0.989 288 D CA 2.810 56.783 54.000 -0.045 0.000 0.827 288 D CB -0.349 40.420 40.800 -0.051 0.000 0.966 288 D HN -0.253 7.962 8.370 -0.031 0.136 0.456 289 K N -2.980 117.349 120.400 -0.119 0.000 2.379 289 K HA -0.008 4.250 4.320 -0.103 0.000 0.194 289 K C 1.288 177.807 176.600 -0.134 0.000 1.031 289 K CA 1.229 57.430 56.287 -0.143 0.000 1.037 289 K CB 0.078 32.450 32.500 -0.214 0.000 0.824 289 K HN -0.688 7.473 8.250 -0.147 0.000 0.516 290 L N -1.072 120.088 121.223 -0.105 0.000 2.395 290 L HA -0.122 4.184 4.340 -0.057 0.000 0.218 290 L C -0.001 176.872 176.870 0.004 0.000 1.130 290 L CA 0.793 55.614 54.840 -0.033 0.000 0.826 290 L CB -0.084 42.011 42.059 0.059 0.000 0.941 290 L HN 0.176 8.109 8.230 -0.095 0.240 0.451 291 N N 0.701 119.393 118.700 -0.014 0.000 2.102 291 N HA -0.297 4.442 4.740 -0.002 0.000 0.279 291 N C -1.402 174.098 175.510 -0.016 0.000 1.369 291 N CA 1.439 54.481 53.050 -0.013 0.000 1.045 291 N CB -1.183 37.288 38.487 -0.027 0.000 1.470 291 N HN -0.655 7.663 8.380 -0.029 0.045 0.481 292 V N -5.275 114.635 119.914 -0.007 0.000 3.483 292 V HA 0.268 4.366 4.120 -0.037 0.000 0.269 292 V C -1.682 174.374 176.094 -0.063 0.000 0.854 292 V CA -1.520 60.765 62.300 -0.025 0.000 1.169 292 V CB 0.605 32.428 31.823 0.001 0.000 0.867 292 V HN -0.941 7.254 8.190 0.008 0.000 0.497 293 K N 3.576 123.923 120.400 -0.089 0.000 2.264 293 K HA -0.196 4.033 4.320 -0.150 0.000 0.262 293 K C -0.795 175.628 176.600 -0.294 0.000 1.247 293 K CA 0.682 56.873 56.287 -0.160 0.000 1.248 293 K CB -1.789 30.636 32.500 -0.126 0.000 0.825 293 K HN 0.112 8.321 8.250 -0.067 0.000 0.468 294 A N 5.026 127.526 122.820 -0.534 0.000 2.336 294 A HA 0.166 4.155 4.320 -0.551 0.000 0.291 294 A C -0.983 175.888 177.584 -1.188 0.000 1.266 294 A CA -0.037 51.444 52.037 -0.927 0.000 0.891 294 A CB 0.983 19.111 19.000 -1.454 0.000 1.366 294 A HN -0.273 7.591 8.150 -0.477 0.000 0.507 295 D N -5.130 114.573 120.400 -1.161 0.000 3.907 295 D HA -0.144 4.162 4.640 -0.558 0.000 0.423 295 D C -0.292 175.936 176.300 -0.121 0.000 0.374 295 D CA 1.167 54.830 54.000 -0.563 0.000 0.840 295 D CB -0.758 39.823 40.800 -0.364 0.000 1.500 295 D HN 0.240 7.961 8.370 -1.081 0.000 0.218 296 A N 1.724 124.467 122.820 -0.129 0.000 1.896 296 A HA 0.007 4.342 4.320 0.025 0.000 0.213 296 A C 1.253 178.869 177.584 0.054 0.000 1.306 296 A CA 1.308 53.338 52.037 -0.012 0.000 0.626 296 A CB -0.362 18.617 19.000 -0.034 0.000 0.994 296 A HN 0.239 8.253 8.150 -0.227 0.000 0.475 297 E N -0.411 119.803 120.200 0.023 0.000 2.273 297 E HA -0.329 4.062 4.350 0.068 0.000 0.198 297 E C 1.677 178.399 176.600 0.204 0.000 1.002 297 E CA 2.568 59.016 56.400 0.080 0.000 0.828 297 E CB -1.048 28.683 29.700 0.051 0.000 0.747 297 E HN 0.174 8.511 8.360 -0.040 0.000 0.491 298 W N -0.714 120.593 121.300 0.011 0.000 2.315 298 W HA -0.241 4.430 4.660 0.017 0.000 0.323 298 W C 2.658 179.183 176.519 0.011 0.000 1.233 298 W CA 2.498 59.851 57.345 0.013 0.000 1.267 298 W CB -0.909 28.559 29.460 0.013 0.000 1.160 298 W HN 0.190 8.508 8.180 0.195 -0.020 0.474 299 V N -2.326 117.747 119.914 0.264 0.000 2.380 299 V HA -0.387 3.796 4.120 0.104 0.000 0.251 299 V C 2.491 178.642 176.094 0.094 0.000 1.063 299 V CA 3.256 65.636 62.300 0.134 0.000 1.055 299 V CB -0.356 31.529 31.823 0.104 0.000 0.657 299 V HN -0.585 7.784 8.190 0.298 0.000 0.455 300 Q N -1.548 118.315 119.800 0.104 0.000 2.046 300 Q HA -0.303 4.070 4.340 0.054 0.000 0.200 300 Q C 1.402 177.443 176.000 0.068 0.000 0.975 300 Q CA 3.174 59.020 55.803 0.072 0.000 0.836 300 Q CB 0.229 29.007 28.738 0.066 0.000 0.896 300 Q HN -0.720 7.523 8.270 0.130 0.105 0.428 301 S N -2.794 112.963 115.700 0.096 0.000 2.398 301 S HA 0.017 4.520 4.470 0.054 0.000 0.220 301 S C 2.230 176.857 174.600 0.046 0.000 1.046 301 S CA 2.871 61.116 58.200 0.076 0.000 0.953 301 S CB 1.543 64.807 63.200 0.106 0.000 0.856 301 S HN 0.344 8.557 8.310 0.139 0.180 0.506 302 T N 3.502 118.078 114.554 0.036 0.000 2.680 302 T HA -0.348 3.952 4.350 -0.083 0.000 0.268 302 T C 1.247 175.925 174.700 -0.036 0.000 1.033 302 T CA 3.652 65.717 62.100 -0.059 0.000 1.152 302 T CB -0.628 68.141 68.868 -0.164 0.000 0.859 302 T HN 0.528 8.724 8.240 0.098 0.103 0.452 303 A N -0.666 122.152 122.820 -0.004 0.000 2.172 303 A HA -0.156 4.154 4.320 -0.017 0.000 0.216 303 A C 0.872 178.456 177.584 -0.000 0.000 1.154 303 A CA 1.502 53.537 52.037 -0.003 0.000 0.701 303 A CB -0.531 18.476 19.000 0.011 0.000 0.789 303 A HN -0.552 7.599 8.150 0.020 0.011 0.465 304 S N -1.411 114.292 115.700 0.006 0.000 2.475 304 S HA 0.024 4.499 4.470 0.009 0.000 0.224 304 S C 0.488 175.093 174.600 0.009 0.000 1.042 304 S CA 0.565 58.772 58.200 0.010 0.000 0.935 304 S CB 0.894 64.105 63.200 0.018 0.000 0.801 304 S HN 0.015 8.099 8.310 0.010 0.232 0.509 305 K N 0.631 121.033 120.400 0.004 0.000 2.434 305 K HA -0.284 4.050 4.320 0.024 0.000 0.266 305 K C -0.446 176.161 176.600 0.012 0.000 1.096 305 K CA 1.476 57.768 56.287 0.009 0.000 1.182 305 K CB 0.052 32.544 32.500 -0.014 0.000 0.813 305 K HN -0.753 7.401 8.250 -0.002 0.095 0.490 306 I N 0.652 121.241 120.570 0.031 0.000 2.498 306 I HA 0.194 4.380 4.170 0.026 0.000 0.301 306 I C -1.004 175.154 176.117 0.068 0.000 0.984 306 I CA -0.890 60.434 61.300 0.039 0.000 1.204 306 I CB 1.631 39.655 38.000 0.039 0.000 1.362 306 I HN -0.216 8.016 8.210 0.037 0.000 0.471 307 V N 1.249 121.205 119.914 0.070 0.000 2.487 307 V HA 0.381 4.611 4.120 0.184 0.000 0.298 307 V C -1.587 174.598 176.094 0.152 0.000 1.028 307 V CA -0.873 61.501 62.300 0.122 0.000 0.860 307 V CB 1.570 33.416 31.823 0.038 0.000 0.991 307 V HN -0.097 8.121 8.190 0.047 0.000 0.427 308 I N 4.935 125.643 120.570 0.230 0.000 2.465 308 I HA 0.481 4.741 4.170 0.150 0.000 0.291 308 I C -1.496 174.776 176.117 0.259 0.000 1.014 308 I CA -4.375 57.041 61.300 0.193 0.000 1.093 308 I CB 1.666 39.748 38.000 0.137 0.000 1.267 308 I HN 0.235 8.621 8.210 0.294 0.000 0.431 309 P HA 0.494 5.125 4.420 0.351 0.000 0.276 309 P C -1.654 175.691 177.300 0.075 0.000 1.253 309 P CA -2.079 61.144 63.100 0.206 0.000 0.766 309 P CB -0.363 31.430 31.700 0.154 0.000 0.845 310 P HA -0.007 4.403 4.420 -0.017 0.000 0.266 310 P C -0.668 176.619 177.300 -0.022 0.000 1.419 310 P CA -0.200 62.871 63.100 -0.047 0.000 1.112 310 P CB -0.298 31.319 31.700 -0.138 0.000 1.438 311 G N 1.351 110.153 108.800 0.003 0.000 2.581 311 G HA2 0.139 4.094 3.960 -0.009 0.000 0.194 311 G HA3 0.139 4.105 3.960 0.010 0.000 0.194 311 G C -0.697 174.205 174.900 0.005 0.000 1.814 311 G CA 0.131 45.233 45.100 0.002 0.000 0.745 311 G HN -0.304 7.995 8.290 0.015 0.000 0.802 312 M N -0.282 119.324 119.600 0.011 0.000 7.319 312 M HA -0.516 3.972 4.480 0.013 0.000 0.172 312 M C 2.250 178.553 176.300 0.005 0.000 0.480 312 M CA 1.623 56.929 55.300 0.010 0.000 1.311 312 M CB -0.928 31.678 32.600 0.011 0.000 0.421 312 M HN 0.194 8.493 8.290 0.015 0.000 0.276 313 G N -0.130 108.670 108.800 0.001 0.000 2.955 313 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.210 313 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.210 313 G C -0.087 174.812 174.900 -0.002 0.000 1.364 313 G CA 0.997 46.095 45.100 -0.002 0.000 0.788 313 G HN 0.170 8.444 8.290 0.000 0.016 0.715 314 R N 0.000 120.497 120.500 -0.005 0.000 2.786 314 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 314 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 314 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 314 R HN 0.000 8.266 8.270 -0.007 0.000 0.535