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 2e5k_1_A DATA FIRST_RESID 241 DATA SEQUENCE GSSGSSGSRD IRFANHETLQ VIYPYTPQND DELELVPGDF IFMSPMEQTS DATA SEQUENCE TSEGWIYGTS LTTGCSGLLP ENYITKADEC STWIFHGSSG PSSG 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 241 G HA2 0.000 nan 3.960 nan 0.000 0.244 241 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 241 G C 0.000 174.879 174.900 -0.035 0.000 0.946 241 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 242 S N 2.026 117.699 115.700 -0.045 0.000 2.451 242 S HA 0.230 4.666 4.470 -0.058 0.000 0.301 242 S C -0.070 174.497 174.600 -0.056 0.000 1.116 242 S CA -0.516 57.648 58.200 -0.061 0.000 1.093 242 S CB 0.933 64.079 63.200 -0.089 0.000 1.017 242 S HN -0.093 8.191 8.310 -0.044 0.000 0.482 243 S N 6.459 122.128 115.700 -0.052 0.000 2.955 243 S HA 0.136 4.584 4.470 -0.037 0.000 0.294 243 S C -0.797 173.773 174.600 -0.050 0.000 1.198 243 S CA 0.112 58.286 58.200 -0.042 0.000 1.008 243 S CB -0.160 63.022 63.200 -0.031 0.000 1.279 243 S HN 0.481 8.759 8.310 -0.053 0.000 0.508 244 G N 3.432 112.200 108.800 -0.054 0.000 1.885 244 G HA2 -0.055 3.881 3.960 -0.041 0.000 0.309 244 G HA3 -0.055 3.858 3.960 -0.079 0.000 0.309 244 G C -1.343 173.526 174.900 -0.052 0.000 1.751 244 G CA -0.096 44.970 45.100 -0.057 0.000 0.949 244 G HN -0.214 8.045 8.290 -0.051 0.000 0.564 245 S N 1.332 117.013 115.700 -0.032 0.000 2.611 245 S HA 0.033 4.489 4.470 -0.023 0.000 0.252 245 S C 1.102 175.690 174.600 -0.021 0.000 1.369 245 S CA -0.705 57.481 58.200 -0.022 0.000 0.975 245 S CB 1.148 64.341 63.200 -0.010 0.000 0.937 245 S HN -0.048 8.246 8.310 -0.026 0.000 0.584 246 S N 0.718 116.414 115.700 -0.007 0.000 2.359 246 S HA -0.123 4.345 4.470 -0.003 0.000 0.222 246 S C 0.416 175.027 174.600 0.018 0.000 1.038 246 S CA 1.650 59.854 58.200 0.006 0.000 1.051 246 S CB 0.029 63.240 63.200 0.019 0.000 0.944 246 S HN 0.221 8.528 8.310 -0.005 0.000 0.433 247 G N 0.136 108.947 108.800 0.019 0.000 2.588 247 G HA2 0.062 4.033 3.960 0.019 0.000 0.281 247 G HA3 0.062 4.033 3.960 0.018 0.000 0.281 247 G C -1.672 173.219 174.900 -0.015 0.000 1.236 247 G CA -0.538 44.568 45.100 0.011 0.000 0.969 247 G HN -0.180 8.121 8.290 0.018 0.000 0.504 248 S N -2.714 112.958 115.700 -0.046 0.000 2.567 248 S HA 0.256 4.712 4.470 -0.024 0.000 0.270 248 S C 0.045 174.603 174.600 -0.070 0.000 1.152 248 S CA -0.642 57.532 58.200 -0.043 0.000 0.835 248 S CB 1.092 64.281 63.200 -0.019 0.000 1.115 248 S HN -0.423 7.840 8.310 -0.078 0.000 0.459 249 R N 1.267 121.740 120.500 -0.045 0.000 2.120 249 R HA -0.111 4.206 4.340 -0.038 0.000 0.234 249 R C -0.240 176.011 176.300 -0.082 0.000 1.123 249 R CA 1.268 57.341 56.100 -0.045 0.000 0.975 249 R CB 0.378 30.666 30.300 -0.021 0.000 0.866 249 R HN 0.294 8.548 8.270 -0.027 0.000 0.446 250 D N -2.249 118.091 120.400 -0.099 0.000 2.527 250 D HA 0.175 4.705 4.640 -0.184 0.000 0.233 250 D C -1.393 174.784 176.300 -0.205 0.000 1.063 250 D CA -0.809 53.102 54.000 -0.149 0.000 0.880 250 D CB 2.628 43.370 40.800 -0.096 0.000 1.457 250 D HN -0.610 7.695 8.370 -0.070 0.023 0.475 251 I N 1.009 121.394 120.570 -0.309 0.000 2.308 251 I HA 0.010 4.004 4.170 -0.292 0.000 0.293 251 I C -0.171 175.804 176.117 -0.237 0.000 1.078 251 I CA 0.565 61.673 61.300 -0.322 0.000 1.292 251 I CB -0.014 37.707 38.000 -0.466 0.000 1.423 251 I HN 0.242 8.245 8.210 -0.344 0.000 0.493 252 R N 7.589 127.970 120.500 -0.198 0.000 2.302 252 R HA 0.058 4.172 4.340 -0.377 0.000 0.187 252 R C 0.643 176.615 176.300 -0.546 0.000 0.904 252 R CA 0.589 56.442 56.100 -0.412 0.000 1.105 252 R CB 1.107 31.091 30.300 -0.527 0.000 1.239 252 R HN 0.375 8.590 8.270 -0.091 0.000 0.620 253 F N -1.078 118.839 119.950 -0.054 0.000 2.654 253 F HA 0.225 4.744 4.527 -0.012 0.000 0.303 253 F C -0.811 174.986 175.800 -0.005 0.000 1.099 253 F CA -0.807 57.180 58.000 -0.021 0.000 1.270 253 F CB 0.299 39.291 39.000 -0.013 0.000 1.024 253 F HN 0.045 8.486 8.300 0.235 0.000 0.548 254 A N 0.572 123.460 122.820 0.114 0.000 2.311 254 A HA 0.321 4.740 4.320 0.166 0.000 0.334 254 A C -0.168 177.488 177.584 0.121 0.000 1.139 254 A CA -0.723 51.401 52.037 0.145 0.000 0.830 254 A CB 1.185 20.276 19.000 0.153 0.000 1.234 254 A HN -0.608 7.488 8.150 0.028 0.071 0.483 255 N N -1.115 117.677 118.700 0.152 0.000 2.671 255 N HA -0.027 4.736 4.740 0.039 0.000 0.303 255 N C -1.559 173.995 175.510 0.072 0.000 1.351 255 N CA -0.273 52.821 53.050 0.074 0.000 0.991 255 N CB 0.218 38.728 38.487 0.039 0.000 1.307 255 N HN 0.199 8.683 8.380 0.174 0.000 0.512 256 H N -0.430 118.616 119.070 -0.039 0.000 2.764 256 H HA -0.014 4.559 4.556 0.028 0.000 0.341 256 H C 0.143 175.497 175.328 0.045 0.000 1.072 256 H CA 0.851 56.892 56.048 -0.011 0.000 1.444 256 H CB 0.245 29.945 29.762 -0.103 0.000 1.458 256 H HN -0.467 7.912 8.280 0.295 0.078 0.572 257 E N 4.850 125.152 120.200 0.170 0.000 2.314 257 E HA 0.141 4.566 4.350 0.125 0.000 0.262 257 E C -0.857 175.917 176.600 0.290 0.000 1.093 257 E CA -0.383 56.117 56.400 0.167 0.000 0.908 257 E CB 1.651 31.413 29.700 0.103 0.000 1.091 257 E HN 0.054 8.479 8.360 0.108 0.000 0.425 258 T N 2.722 117.387 114.554 0.186 0.000 2.881 258 T HA 0.314 4.863 4.350 0.105 -0.137 0.290 258 T C -1.623 173.127 174.700 0.083 0.000 1.000 258 T CA -0.236 61.926 62.100 0.104 0.000 0.978 258 T CB 1.295 70.153 68.868 -0.016 0.000 0.997 258 T HN 0.192 8.506 8.240 0.123 0.000 0.443 259 L N 3.077 124.365 121.223 0.108 0.000 2.354 259 L HA 0.695 5.236 4.340 0.147 -0.112 0.264 259 L C -1.986 175.019 176.870 0.224 0.000 1.008 259 L CA -1.651 53.278 54.840 0.147 0.000 0.819 259 L CB 3.819 45.929 42.059 0.084 0.000 1.339 259 L HN 0.519 8.673 8.230 0.045 0.103 0.420 260 Q N 1.299 121.164 119.800 0.108 0.000 2.293 260 Q HA 0.488 4.810 4.340 -0.303 -0.164 0.261 260 Q C -0.259 175.656 176.000 -0.142 0.000 0.960 260 Q CA -2.353 53.362 55.803 -0.147 0.000 0.882 260 Q CB 3.305 31.897 28.738 -0.243 0.000 1.275 260 Q HN 0.670 8.888 8.270 0.094 0.108 0.445 261 V N 7.022 126.826 119.914 -0.182 0.000 2.529 261 V HA -0.264 3.960 4.120 -0.036 -0.126 0.292 261 V C 0.555 176.537 176.094 -0.186 0.000 1.028 261 V CA 2.577 64.811 62.300 -0.111 0.000 1.074 261 V CB -0.270 31.508 31.823 -0.076 0.000 0.958 261 V HN 0.403 8.436 8.190 -0.261 0.000 0.481 262 I N 4.337 124.788 120.570 -0.199 0.000 3.854 262 I HA 0.222 4.096 4.170 -0.494 0.000 0.312 262 I C -0.104 175.440 176.117 -0.955 0.000 1.273 262 I CA 0.380 61.365 61.300 -0.525 0.000 1.298 262 I CB 0.883 38.603 38.000 -0.466 0.000 1.071 262 I HN 0.758 8.808 8.210 -0.072 0.117 0.428 263 Y N -2.108 118.160 120.300 -0.054 0.000 2.521 263 Y HA 0.203 4.725 4.550 -0.047 0.000 0.332 263 Y C -2.872 173.111 175.900 0.139 0.000 1.121 263 Y CA -2.529 55.539 58.100 -0.054 0.000 1.037 263 Y CB 1.788 40.081 38.460 -0.278 0.000 1.330 263 Y HN -0.629 7.651 8.280 -0.001 0.000 0.452 264 P HA -0.092 4.623 4.420 0.245 -0.148 0.272 264 P C -2.303 175.292 177.300 0.491 0.000 1.230 264 P CA -0.493 62.784 63.100 0.295 0.000 0.788 264 P CB 0.927 32.728 31.700 0.168 0.000 0.949 265 Y N 0.928 121.348 120.300 0.199 0.000 2.401 265 Y HA 0.211 4.865 4.550 0.174 0.000 0.330 265 Y C -2.193 173.731 175.900 0.039 0.000 1.071 265 Y CA -0.223 57.933 58.100 0.093 0.000 1.049 265 Y CB 2.942 41.295 38.460 -0.179 0.000 1.239 265 Y HN -0.353 8.092 8.280 0.276 0.000 0.437 266 T N 10.777 124.949 114.554 -0.638 0.000 2.762 266 T HA 0.338 4.449 4.350 -0.399 0.000 0.303 266 T C -2.028 172.118 174.700 -0.922 0.000 0.977 266 T CA -2.317 59.437 62.100 -0.577 0.000 0.961 266 T CB -0.218 68.499 68.868 -0.253 0.000 0.944 266 T HN 0.283 8.283 8.240 -0.401 0.000 0.481 267 P HA 0.060 4.247 4.420 -0.389 0.000 0.274 267 P C -0.974 176.226 177.300 -0.167 0.000 1.260 267 P CA -0.562 62.309 63.100 -0.383 0.000 0.793 267 P CB 1.304 32.957 31.700 -0.078 0.000 1.048 268 Q N -2.766 117.006 119.800 -0.046 0.000 2.210 268 Q HA 0.084 4.396 4.340 -0.046 0.000 0.252 268 Q C -1.116 174.874 176.000 -0.017 0.000 0.811 268 Q CA -0.128 55.658 55.803 -0.028 0.000 0.953 268 Q CB 2.213 30.950 28.738 -0.001 0.000 1.136 268 Q HN 0.106 8.610 8.270 0.013 -0.226 0.491 269 N N -1.746 116.949 118.700 -0.010 0.000 3.243 269 N HA 0.132 4.865 4.740 -0.011 0.000 0.280 269 N C -0.975 174.534 175.510 -0.003 0.000 1.545 269 N CA -0.556 52.488 53.050 -0.011 0.000 0.854 269 N CB 2.120 40.594 38.487 -0.022 0.000 1.612 269 N HN -0.757 7.862 8.380 0.002 -0.237 0.577 270 D N 0.200 120.599 120.400 -0.002 0.000 2.123 270 D HA -0.246 4.403 4.640 0.016 0.000 0.200 270 D C 0.665 176.976 176.300 0.018 0.000 0.976 270 D CA 3.378 57.385 54.000 0.012 0.000 0.831 270 D CB 0.385 41.195 40.800 0.016 0.000 0.974 270 D HN 0.363 8.729 8.370 -0.006 0.000 0.469 271 D N -2.360 118.037 120.400 -0.006 0.000 2.218 271 D HA -0.302 4.354 4.640 0.026 0.000 0.194 271 D C 0.052 176.340 176.300 -0.019 0.000 1.007 271 D CA 2.246 56.233 54.000 -0.021 0.000 0.879 271 D CB 0.256 40.995 40.800 -0.102 0.000 0.918 271 D HN 0.215 8.574 8.370 -0.018 0.000 0.449 272 E N -5.421 114.768 120.200 -0.018 0.000 2.239 272 E HA 0.213 4.717 4.350 0.018 -0.143 0.261 272 E C -1.795 174.861 176.600 0.094 0.000 1.016 272 E CA -1.809 54.621 56.400 0.050 0.000 0.882 272 E CB 2.498 32.294 29.700 0.161 0.000 1.190 272 E HN -0.887 7.444 8.360 -0.017 0.019 0.415 273 L N -1.103 120.207 121.223 0.144 0.000 2.370 273 L HA 0.397 4.777 4.340 0.067 0.000 0.266 273 L C -1.441 175.543 176.870 0.191 0.000 1.002 273 L CA -1.162 53.739 54.840 0.102 0.000 0.818 273 L CB 3.677 45.743 42.059 0.011 0.000 1.325 273 L HN 0.091 8.349 8.230 0.189 0.085 0.418 274 E N 2.368 122.634 120.200 0.109 0.000 2.392 274 E HA -0.058 4.488 4.350 0.108 -0.131 0.264 274 E C -0.960 175.719 176.600 0.133 0.000 1.024 274 E CA 0.210 56.671 56.400 0.102 0.000 0.903 274 E CB 0.804 30.521 29.700 0.029 0.000 0.963 274 E HN 0.010 8.408 8.360 0.063 0.000 0.432 275 L N 4.855 126.184 121.223 0.178 0.000 2.334 275 L HA 0.284 4.690 4.340 0.110 0.000 0.276 275 L C -1.459 175.476 176.870 0.108 0.000 1.014 275 L CA -0.873 54.063 54.840 0.159 0.000 0.815 275 L CB 2.043 44.255 42.059 0.254 0.000 1.268 275 L HN -0.205 8.139 8.230 0.190 0.000 0.428 276 V N 2.287 122.233 119.914 0.054 0.000 2.638 276 V HA 0.311 4.452 4.120 0.036 0.000 0.306 276 V C -2.380 173.698 176.094 -0.027 0.000 1.052 276 V CA -4.476 57.834 62.300 0.017 0.000 0.885 276 V CB 2.353 34.173 31.823 -0.005 0.000 0.999 276 V HN 0.278 8.490 8.190 0.037 0.000 0.424 277 P HA -0.095 4.249 4.420 -0.126 0.000 0.269 277 P C 0.211 177.434 177.300 -0.128 0.000 1.252 277 P CA -0.003 63.040 63.100 -0.095 0.000 0.780 277 P CB -0.782 30.872 31.700 -0.077 0.000 0.829 278 G N 5.621 114.304 108.800 -0.194 0.000 2.175 278 G HA2 -0.382 3.417 3.960 -0.269 0.000 0.182 278 G HA3 -0.382 3.477 3.960 -0.168 0.000 0.182 278 G C -1.218 173.503 174.900 -0.298 0.000 1.003 278 G CA -0.315 44.647 45.100 -0.230 0.000 0.666 278 G HN 0.149 8.308 8.290 -0.220 0.000 0.506 279 D N -1.011 119.214 120.400 -0.292 0.000 2.442 279 D HA 0.252 4.736 4.640 -0.259 0.000 0.254 279 D C -1.854 174.182 176.300 -0.440 0.000 1.069 279 D CA -1.442 52.391 54.000 -0.279 0.000 1.017 279 D CB 2.444 43.173 40.800 -0.118 0.000 1.172 279 D HN -0.723 7.504 8.370 -0.237 0.000 0.561 280 F N -3.288 116.571 119.950 -0.152 0.000 2.594 280 F HA 0.942 5.528 4.527 -0.186 -0.170 0.335 280 F C -0.590 175.042 175.800 -0.280 0.000 1.058 280 F CA -1.188 56.667 58.000 -0.241 0.000 0.981 280 F CB 4.414 43.197 39.000 -0.363 0.000 1.289 280 F HN 0.190 8.473 8.300 -0.028 0.000 0.490 281 I N -1.919 118.612 120.570 -0.064 0.000 2.571 281 I HA 0.450 4.799 4.170 -0.113 -0.247 0.286 281 I C -1.176 174.879 176.117 -0.103 0.000 1.134 281 I CA -1.668 59.574 61.300 -0.098 0.000 1.052 281 I CB 2.368 40.365 38.000 -0.005 0.000 1.237 281 I HN 0.714 8.861 8.210 0.034 0.084 0.435 282 F N 7.898 127.907 119.950 0.097 0.000 2.421 282 F HA 0.452 5.281 4.527 0.097 -0.243 0.358 282 F C -0.092 175.783 175.800 0.124 0.000 1.115 282 F CA -1.279 56.787 58.000 0.110 0.000 1.160 282 F CB 0.842 39.912 39.000 0.117 0.000 1.123 282 F HN 0.757 8.951 8.300 -0.010 0.101 0.508 283 M N 6.110 125.888 119.600 0.297 0.000 2.300 283 M HA 0.476 5.234 4.480 0.192 -0.163 0.348 283 M C -1.577 174.776 176.300 0.088 0.000 1.151 283 M CA -2.350 53.060 55.300 0.183 0.000 1.046 283 M CB 3.033 35.709 32.600 0.127 0.000 1.647 283 M HN 0.040 8.409 8.290 0.306 0.105 0.451 284 S N 4.754 120.480 115.700 0.044 0.000 2.536 284 S HA 0.726 4.990 4.470 -0.343 0.000 0.287 284 S C -0.910 173.656 174.600 -0.057 0.000 1.101 284 S CA -2.917 55.175 58.200 -0.180 0.000 0.950 284 S CB 1.472 64.497 63.200 -0.291 0.000 1.056 284 S HN -0.088 8.312 8.310 0.149 0.000 0.481 285 P HA 0.015 4.428 4.420 -0.012 0.000 0.221 285 P C 0.423 177.702 177.300 -0.035 0.000 1.150 285 P CA 1.799 64.875 63.100 -0.040 0.000 0.800 285 P CB 0.420 32.094 31.700 -0.043 0.000 0.787 286 M N -3.224 116.349 119.600 -0.044 0.000 2.618 286 M HA -0.029 4.434 4.480 -0.029 0.000 0.240 286 M C -0.076 176.202 176.300 -0.036 0.000 1.123 286 M CA 1.515 56.799 55.300 -0.027 0.000 1.060 286 M CB -0.467 32.132 32.600 -0.003 0.000 1.535 286 M HN -0.104 8.109 8.290 -0.079 0.030 0.507 287 E N -3.138 117.045 120.200 -0.027 0.000 2.758 287 E HA 0.267 4.483 4.350 -0.223 0.000 0.215 287 E C -1.421 175.060 176.600 -0.199 0.000 0.985 287 E CA -1.250 55.082 56.400 -0.113 0.000 1.102 287 E CB 0.034 29.831 29.700 0.161 0.000 1.042 287 E HN -0.609 7.551 8.360 -0.003 0.198 0.480 288 Q N 0.162 119.917 119.800 -0.074 0.000 2.296 288 Q HA -0.062 4.327 4.340 0.082 0.000 0.262 288 Q C -0.759 175.187 176.000 -0.089 0.000 0.981 288 Q CA 0.813 56.606 55.803 -0.016 0.000 0.905 288 Q CB 0.557 29.305 28.738 0.017 0.000 1.186 288 Q HN -0.876 7.301 8.270 -0.054 0.060 0.399 289 T N 0.056 114.579 114.554 -0.051 0.000 3.170 289 T HA 0.173 4.481 4.350 -0.070 0.000 0.315 289 T C -0.677 174.025 174.700 0.002 0.000 0.967 289 T CA -1.330 60.727 62.100 -0.072 0.000 1.024 289 T CB 1.798 70.557 68.868 -0.180 0.000 1.018 289 T HN 0.026 8.298 8.240 0.052 0.000 0.449 290 S N 0.899 116.603 115.700 0.006 0.000 3.561 290 S HA -0.368 4.122 4.470 0.033 0.000 0.318 290 S C 0.367 175.047 174.600 0.133 0.000 1.181 290 S CA 1.044 59.261 58.200 0.029 0.000 0.916 290 S CB -0.070 63.091 63.200 -0.065 0.000 0.966 290 S HN 0.565 8.872 8.310 -0.005 0.000 0.550 291 T N -2.173 112.461 114.554 0.134 0.000 2.901 291 T HA -0.106 4.425 4.350 0.271 -0.019 0.252 291 T C 1.735 176.516 174.700 0.135 0.000 1.035 291 T CA 2.618 64.825 62.100 0.179 0.000 1.142 291 T CB -0.051 68.906 68.868 0.149 0.000 0.869 291 T HN -0.229 8.029 8.240 0.088 0.035 0.442 292 S N 0.894 116.648 115.700 0.091 0.000 2.444 292 S HA -0.307 4.197 4.470 0.058 0.000 0.244 292 S C 1.253 175.898 174.600 0.074 0.000 1.025 292 S CA 2.554 60.794 58.200 0.067 0.000 0.995 292 S CB -0.379 62.849 63.200 0.047 0.000 0.781 292 S HN -0.038 8.318 8.310 0.078 0.000 0.496 293 E N -0.153 120.112 120.200 0.109 0.000 2.051 293 E HA -0.091 4.308 4.350 0.082 0.000 0.189 293 E C 0.284 176.943 176.600 0.098 0.000 0.979 293 E CA 1.052 57.523 56.400 0.117 0.000 0.803 293 E CB 0.151 29.955 29.700 0.173 0.000 0.761 293 E HN -0.177 8.206 8.360 0.130 0.055 0.451 294 G N -5.258 103.616 108.800 0.124 0.000 4.180 294 G HA2 0.001 3.946 3.960 -0.025 0.000 0.166 294 G HA3 0.001 3.893 3.960 -0.114 0.000 0.166 294 G C -1.264 173.585 174.900 -0.085 0.000 0.816 294 G CA -0.032 45.053 45.100 -0.026 0.000 0.880 294 G HN -0.363 7.983 8.290 0.220 0.076 0.399 295 W N -0.307 120.985 121.300 -0.014 0.000 1.916 295 W HA 0.254 4.988 4.660 -0.062 -0.112 0.403 295 W C 0.283 176.805 176.519 0.005 0.000 1.711 295 W CA 0.638 57.966 57.345 -0.028 0.000 1.879 295 W CB 1.348 30.791 29.460 -0.028 0.000 1.359 295 W HN -0.924 7.546 8.180 0.484 0.000 0.718 296 I N -7.912 112.830 120.570 0.287 0.000 2.649 296 I HA 0.340 4.630 4.170 0.200 0.000 0.289 296 I C -2.165 174.077 176.117 0.209 0.000 1.222 296 I CA -0.973 60.446 61.300 0.198 0.000 1.046 296 I CB 2.969 41.039 38.000 0.118 0.000 1.272 296 I HN 0.162 8.584 8.210 0.354 0.000 0.425 297 Y N 7.852 128.209 120.300 0.094 0.000 2.365 297 Y HA 0.505 5.331 4.550 0.084 -0.226 0.340 297 Y C -0.943 175.012 175.900 0.092 0.000 1.016 297 Y CA 0.112 58.261 58.100 0.081 0.000 1.196 297 Y CB 1.243 39.737 38.460 0.058 0.000 1.167 297 Y HN 0.601 9.063 8.280 0.304 0.000 0.509 298 G N 5.499 114.178 108.800 -0.201 0.000 2.827 298 G HA2 0.677 4.816 3.960 0.100 0.000 0.296 298 G HA3 0.677 4.628 3.960 0.028 0.026 0.296 298 G C -2.909 171.921 174.900 -0.117 0.000 1.362 298 G CA -0.341 44.735 45.100 -0.040 0.000 0.809 298 G HN 0.258 8.297 8.290 -0.417 0.000 0.522 299 T N 0.693 115.280 114.554 0.055 0.000 2.886 299 T HA 0.458 4.948 4.350 -0.020 -0.152 0.292 299 T C -1.125 173.612 174.700 0.062 0.000 1.012 299 T CA -1.032 61.107 62.100 0.066 0.000 0.982 299 T CB 2.994 71.964 68.868 0.170 0.000 1.018 299 T HN 0.105 8.409 8.240 0.150 0.025 0.451 300 S N 3.681 119.400 115.700 0.032 0.000 2.603 300 S HA 0.404 5.059 4.470 -0.017 -0.195 0.268 300 S C 0.314 174.938 174.600 0.040 0.000 1.317 300 S CA -0.848 57.360 58.200 0.013 0.000 1.012 300 S CB 1.327 64.536 63.200 0.014 0.000 0.926 300 S HN 0.769 8.979 8.310 0.022 0.113 0.539 301 L N 4.472 125.704 121.223 0.015 0.000 2.425 301 L HA 0.206 4.613 4.340 0.111 0.000 0.215 301 L C 0.780 177.688 176.870 0.063 0.000 1.065 301 L CA 1.470 56.344 54.840 0.057 0.000 0.842 301 L CB 0.692 42.780 42.059 0.048 0.000 1.033 301 L HN 0.485 8.851 8.230 -0.004 -0.137 0.474 302 T N 0.815 115.392 114.554 0.038 0.000 2.668 302 T HA -0.175 4.197 4.350 0.036 0.000 0.258 302 T C 1.286 176.004 174.700 0.030 0.000 1.051 302 T CA 3.327 65.444 62.100 0.029 0.000 1.155 302 T CB 0.158 69.032 68.868 0.010 0.000 0.864 302 T HN -0.396 8.207 8.240 0.023 -0.349 0.413 303 T N -0.698 113.872 114.554 0.025 0.000 2.809 303 T HA -0.045 4.318 4.350 0.022 0.000 0.260 303 T C 1.207 175.928 174.700 0.034 0.000 1.039 303 T CA 1.406 63.520 62.100 0.025 0.000 1.141 303 T CB 0.755 69.635 68.868 0.019 0.000 0.869 303 T HN -0.556 7.697 8.240 0.021 0.000 0.437 304 G N -0.019 108.806 108.800 0.042 0.000 2.148 304 G HA2 -0.281 3.918 3.960 0.078 0.000 0.203 304 G HA3 -0.281 3.711 3.960 0.053 0.000 0.203 304 G C -0.198 174.730 174.900 0.047 0.000 0.993 304 G CA -0.551 44.583 45.100 0.056 0.000 0.661 304 G HN 0.114 8.427 8.290 0.038 0.000 0.518 305 C N 0.679 119.998 119.300 0.031 0.000 2.405 305 C HA 0.197 4.672 4.460 0.026 0.000 0.365 305 C C -0.658 174.327 174.990 -0.009 0.000 1.233 305 C CA -0.014 59.015 59.018 0.018 0.000 2.230 305 C CB 1.941 29.689 27.740 0.013 0.000 2.443 305 C HN -0.445 7.802 8.230 0.028 0.000 0.556 306 S N 1.716 117.393 115.700 -0.038 0.000 2.568 306 S HA 0.875 5.376 4.470 -0.175 -0.136 0.302 306 S C -0.745 173.691 174.600 -0.274 0.000 1.082 306 S CA -1.623 56.473 58.200 -0.173 0.000 1.009 306 S CB 1.953 65.066 63.200 -0.144 0.000 1.069 306 S HN 0.129 8.435 8.310 -0.007 0.000 0.500 307 G N 1.410 109.870 108.800 -0.567 0.000 2.321 307 G HA2 0.196 3.980 3.960 -0.293 0.000 0.296 307 G HA3 0.196 4.075 3.960 -0.135 0.000 0.296 307 G C -3.058 171.652 174.900 -0.318 0.000 1.287 307 G CA 0.111 44.980 45.100 -0.385 0.000 0.846 307 G HN 0.279 8.148 8.290 -0.703 0.000 0.508 308 L N 0.125 121.340 121.223 -0.014 0.000 2.312 308 L HA 0.349 4.938 4.340 0.142 -0.164 0.281 308 L C -0.585 176.391 176.870 0.177 0.000 1.070 308 L CA -0.504 54.397 54.840 0.101 0.000 0.805 308 L CB 1.331 43.396 42.059 0.009 0.000 1.174 308 L HN 0.122 8.247 8.230 0.020 0.117 0.434 309 L N -3.186 118.188 121.223 0.251 0.000 2.415 309 L HA 0.687 5.040 4.340 0.021 0.000 0.256 309 L C -2.642 174.201 176.870 -0.044 0.000 1.010 309 L CA -3.495 51.393 54.840 0.080 0.000 0.826 309 L CB 1.567 43.603 42.059 -0.038 0.000 1.405 309 L HN 0.220 8.599 8.230 0.248 0.000 0.410 310 P HA 0.116 3.981 4.420 -0.924 0.000 0.270 310 P C 0.314 177.473 177.300 -0.234 0.000 1.242 310 P CA -0.458 62.222 63.100 -0.700 0.000 0.768 310 P CB 0.321 31.418 31.700 -1.006 0.000 0.820 311 E N 4.084 124.182 120.200 -0.170 0.000 2.396 311 E HA -0.431 3.917 4.350 -0.003 0.000 0.200 311 E C 0.701 177.311 176.600 0.015 0.000 1.023 311 E CA 2.768 59.144 56.400 -0.040 0.000 0.857 311 E CB -0.751 28.927 29.700 -0.036 0.000 0.775 311 E HN -0.206 7.998 8.360 -0.259 0.000 0.525 312 N N -2.691 116.035 118.700 0.043 0.000 2.322 312 N HA 0.019 4.778 4.740 0.033 0.000 0.216 312 N C -0.872 174.744 175.510 0.177 0.000 1.144 312 N CA 0.976 54.078 53.050 0.086 0.000 0.830 312 N CB -0.954 37.550 38.487 0.029 0.000 1.034 312 N HN 0.066 8.347 8.380 -0.027 0.083 0.484 313 Y N -4.492 115.795 120.300 -0.023 0.000 2.563 313 Y HA 0.139 4.816 4.550 0.212 0.000 0.250 313 Y C -1.785 174.144 175.900 0.049 0.000 1.126 313 Y CA -1.322 56.820 58.100 0.070 0.000 1.231 313 Y CB 1.159 39.624 38.460 0.009 0.000 1.288 313 Y HN -0.251 8.070 8.280 0.249 0.109 0.537 314 I N -6.705 113.949 120.570 0.139 0.000 3.294 314 I HA 0.863 5.175 4.170 0.029 -0.124 0.311 314 I C -1.282 174.857 176.117 0.036 0.000 1.111 314 I CA -2.579 58.757 61.300 0.060 0.000 0.976 314 I CB 3.507 41.539 38.000 0.054 0.000 1.260 314 I HN -0.965 7.326 8.210 0.134 0.000 0.474 315 T N -0.979 113.588 114.554 0.021 0.000 2.853 315 T HA 0.266 4.634 4.350 0.029 0.000 0.311 315 T C -1.370 173.358 174.700 0.046 0.000 1.307 315 T CA -2.151 59.964 62.100 0.024 0.000 1.019 315 T CB 2.397 71.265 68.868 -0.000 0.000 1.264 315 T HN 0.062 8.312 8.240 0.017 0.000 0.497 316 K N 2.529 122.957 120.400 0.047 0.000 2.469 316 K HA -0.159 4.201 4.320 0.066 0.000 0.274 316 K C -0.147 176.502 176.600 0.082 0.000 0.983 316 K CA 1.503 57.826 56.287 0.060 0.000 0.974 316 K CB 0.316 32.843 32.500 0.045 0.000 0.913 316 K HN 0.177 8.449 8.250 0.036 0.000 0.493 317 A N 2.962 125.840 122.820 0.096 0.000 2.376 317 A HA -0.034 4.413 4.320 0.211 0.000 0.298 317 A C -0.936 176.693 177.584 0.074 0.000 1.271 317 A CA 0.468 52.580 52.037 0.124 0.000 0.926 317 A CB -0.167 18.869 19.000 0.059 0.000 1.141 317 A HN -0.115 8.083 8.150 0.079 0.000 0.539 318 D N 2.911 123.361 120.400 0.083 0.000 2.501 318 D HA 0.165 4.829 4.640 0.039 0.000 0.226 318 D C 0.115 176.449 176.300 0.055 0.000 1.198 318 D CA -0.012 54.020 54.000 0.053 0.000 0.830 318 D CB 0.487 41.312 40.800 0.041 0.000 1.014 318 D HN 0.311 8.747 8.370 0.110 0.000 0.496 319 E N -0.892 119.354 120.200 0.076 0.000 2.201 319 E HA 0.020 4.408 4.350 0.064 0.000 0.193 319 E C 0.489 177.109 176.600 0.033 0.000 0.957 319 E CA 0.246 56.692 56.400 0.076 0.000 0.858 319 E CB 0.353 30.148 29.700 0.159 0.000 0.816 319 E HN 0.010 8.350 8.360 0.092 0.075 0.475 320 C N 2.106 121.406 119.300 0.000 0.000 2.536 320 C HA 0.015 4.468 4.460 -0.012 0.000 0.396 320 C C -0.864 174.123 174.990 -0.004 0.000 1.279 320 C CA 0.074 59.080 59.018 -0.020 0.000 2.148 320 C CB 0.756 28.459 27.740 -0.062 0.000 2.584 320 C HN -0.155 8.070 8.230 -0.008 0.000 0.579 321 S N 4.331 120.034 115.700 0.005 0.000 2.526 321 S HA 0.254 4.731 4.470 0.012 0.000 0.293 321 S C -0.007 174.617 174.600 0.039 0.000 1.092 321 S CA -0.722 57.489 58.200 0.018 0.000 0.980 321 S CB 1.390 64.603 63.200 0.023 0.000 1.048 321 S HN -0.075 8.238 8.310 0.006 0.000 0.483 322 T N 0.790 115.375 114.554 0.052 0.000 2.689 322 T HA 0.084 4.512 4.350 0.130 0.000 0.308 322 T C -0.474 174.352 174.700 0.209 0.000 1.021 322 T CA -0.362 61.817 62.100 0.132 0.000 0.973 322 T CB 0.673 69.629 68.868 0.147 0.000 1.113 322 T HN 0.264 8.523 8.240 0.033 0.000 0.522 323 W N -1.077 120.255 121.300 0.054 0.000 2.798 323 W HA 0.182 4.843 4.660 0.001 0.000 0.260 323 W C -0.817 175.703 176.519 0.002 0.000 1.165 323 W CA 0.563 57.924 57.345 0.028 0.000 1.501 323 W CB -0.150 29.333 29.460 0.039 0.000 1.023 323 W HN 0.122 8.691 8.180 0.648 0.000 0.615 324 I N -2.332 117.637 120.570 -1.003 0.000 4.706 324 I HA 0.128 3.781 4.170 -0.863 0.000 0.321 324 I C -0.807 174.920 176.117 -0.650 0.000 1.249 324 I CA -0.849 59.799 61.300 -1.086 0.000 1.321 324 I CB 0.719 37.673 38.000 -1.744 0.000 1.342 324 I HN -0.565 7.180 8.210 -0.774 0.000 0.463 325 F N 2.258 121.965 119.950 -0.405 0.000 2.549 325 F HA -0.145 4.361 4.527 -0.036 0.000 0.400 325 F C 0.785 176.467 175.800 -0.197 0.000 1.011 325 F CA 1.404 59.318 58.000 -0.144 0.000 1.148 325 F CB -0.015 38.972 39.000 -0.020 0.000 0.993 325 F HN -0.505 7.881 8.300 0.143 0.000 0.540 326 H N 5.869 124.938 119.070 -0.001 0.000 2.344 326 H HA -0.107 4.447 4.556 -0.004 0.000 0.307 326 H C 2.089 177.443 175.328 0.043 0.000 1.057 326 H CA 2.178 58.224 56.048 -0.004 0.000 1.373 326 H CB 0.370 30.099 29.762 -0.055 0.000 1.421 326 H HN 0.344 8.788 8.280 0.273 0.000 0.532 327 G N 0.963 109.882 108.800 0.198 0.000 5.356 327 G HA2 -0.268 3.778 3.960 0.142 0.000 0.309 327 G HA3 -0.268 3.771 3.960 0.131 0.000 0.309 327 G C -0.923 174.032 174.900 0.091 0.000 1.451 327 G CA 0.532 45.715 45.100 0.138 0.000 0.978 327 G HN 0.088 8.501 8.290 0.206 0.000 0.771 328 S N 0.570 116.318 115.700 0.081 0.000 2.578 328 S HA 0.082 4.579 4.470 0.045 0.000 0.285 328 S C -2.079 172.550 174.600 0.047 0.000 1.126 328 S CA -0.326 57.905 58.200 0.053 0.000 0.878 328 S CB 1.971 65.195 63.200 0.040 0.000 1.091 328 S HN -0.246 8.085 8.310 0.088 0.032 0.450 329 S N 0.960 116.681 115.700 0.036 0.000 2.547 329 S HA 0.244 4.731 4.470 0.028 0.000 0.270 329 S C -0.568 174.044 174.600 0.019 0.000 1.150 329 S CA -0.363 57.855 58.200 0.030 0.000 0.850 329 S CB 2.266 65.488 63.200 0.038 0.000 1.118 329 S HN 0.126 8.453 8.310 0.029 0.000 0.461 330 G N 0.342 109.151 108.800 0.016 0.000 1.838 330 G HA2 -0.104 3.862 3.960 0.010 0.000 0.067 330 G HA3 -0.104 3.861 3.960 0.009 0.000 0.067 330 G C -2.990 171.915 174.900 0.009 0.000 1.666 330 G CA 0.584 45.691 45.100 0.011 0.000 1.135 330 G HN 0.179 8.479 8.290 0.017 0.000 0.333 331 P HA 0.062 4.486 4.420 0.006 0.000 0.266 331 P C -0.960 176.346 177.300 0.009 0.000 1.419 331 P CA -0.270 62.834 63.100 0.008 0.000 1.112 331 P CB -1.263 30.442 31.700 0.007 0.000 1.438 332 S N 0.513 116.218 115.700 0.009 0.000 3.425 332 S HA -0.393 4.083 4.470 0.009 0.000 0.377 332 S C -1.337 173.270 174.600 0.012 0.000 0.989 332 S CA 0.806 59.012 58.200 0.009 0.000 1.183 332 S CB -0.268 62.937 63.200 0.008 0.000 0.908 332 S HN 0.087 8.402 8.310 0.008 0.000 0.472 333 S N -0.055 115.654 115.700 0.014 0.000 2.472 333 S HA 0.208 4.688 4.470 0.017 0.000 0.303 333 S C -0.838 173.773 174.600 0.019 0.000 1.099 333 S CA -0.018 58.192 58.200 0.017 0.000 1.077 333 S CB 1.623 64.835 63.200 0.019 0.000 1.031 333 S HN -0.701 7.604 8.310 0.013 0.013 0.487 334 G N 0.000 108.812 108.800 0.021 0.000 5.446 334 G HA2 0.000 nan 3.960 nan 0.000 0.244 334 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 334 G CA 0.000 45.113 45.100 0.021 0.000 0.502 334 G HN 0.000 8.302 8.290 0.021 0.000 0.925