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_C DATA FIRST_RESID 259 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 259 M HA 0.000 4.445 4.480 -0.059 0.000 0.000 259 M C 0.000 176.248 176.300 -0.087 0.000 0.000 259 M CA 0.000 55.263 55.300 -0.061 0.000 0.000 259 M CB 0.000 32.568 32.600 -0.053 0.000 0.000 260 Q N 4.312 124.042 119.800 -0.118 0.000 2.430 260 Q HA 0.657 5.063 4.340 -0.161 -0.162 0.245 260 Q C 0.264 176.115 176.000 -0.248 0.000 1.021 260 Q CA -1.004 54.689 55.803 -0.184 0.000 0.867 260 Q CB 0.077 28.686 28.738 -0.215 0.000 1.210 260 Q HN 0.217 8.423 8.270 -0.107 0.000 0.487 261 I N 0.930 121.375 120.570 -0.208 0.000 6.460 261 I HA 0.069 4.234 4.170 -0.123 -0.069 0.171 261 I C -0.723 175.225 176.117 -0.282 0.000 0.892 261 I CA 0.592 61.795 61.300 -0.161 0.000 1.533 261 I CB 1.058 39.018 38.000 -0.068 0.000 1.307 261 I HN 0.137 8.251 8.210 -0.161 0.000 0.472 262 F N -5.012 114.927 119.950 -0.019 0.000 2.900 262 F HA 0.381 5.087 4.527 -0.017 -0.190 0.321 262 F C -1.643 174.143 175.800 -0.023 0.000 1.160 262 F CA -0.491 57.498 58.000 -0.018 0.000 0.890 262 F CB 4.121 43.111 39.000 -0.016 0.000 1.334 262 F HN -0.720 7.615 8.300 0.058 0.000 0.459 263 V N 1.883 121.963 119.914 0.277 0.000 2.610 263 V HA 0.125 4.412 4.120 0.079 -0.119 0.298 263 V C -2.353 173.759 176.094 0.030 0.000 1.067 263 V CA -1.293 61.072 62.300 0.108 0.000 0.894 263 V CB 3.247 35.120 31.823 0.083 0.000 1.015 263 V HN -0.024 8.413 8.190 0.411 0.000 0.432 264 K N 9.472 129.844 120.400 -0.046 0.000 2.264 264 K HA 0.532 4.915 4.320 -0.100 -0.123 0.277 264 K C 0.165 176.756 176.600 -0.014 0.000 1.067 264 K CA -2.455 53.769 56.287 -0.105 0.000 0.900 264 K CB 0.905 33.223 32.500 -0.303 0.000 1.124 264 K HN 1.076 9.186 8.250 -0.046 0.112 0.469 265 T N 2.550 117.106 114.554 0.003 0.000 2.754 265 T HA 0.164 4.542 4.350 0.047 0.000 0.286 265 T C 1.717 176.446 174.700 0.048 0.000 0.997 265 T CA -1.436 60.683 62.100 0.032 0.000 0.982 265 T CB 1.208 70.088 68.868 0.020 0.000 1.027 265 T HN 0.494 8.724 8.240 -0.016 0.000 0.529 266 L N -0.690 120.561 121.223 0.048 0.000 2.612 266 L HA 0.206 4.586 4.340 0.066 0.000 0.230 266 L C 0.393 177.278 176.870 0.026 0.000 1.140 266 L CA 0.987 55.854 54.840 0.045 0.000 0.896 266 L CB -1.064 41.015 42.059 0.033 0.000 1.065 266 L HN 0.633 8.886 8.230 0.040 0.000 0.447 267 T N -3.408 111.156 114.554 0.018 0.000 3.010 267 T HA 0.086 4.441 4.350 0.008 0.000 0.257 267 T C 0.576 175.277 174.700 0.001 0.000 1.020 267 T CA -0.344 61.761 62.100 0.008 0.000 0.938 267 T CB 0.715 69.587 68.868 0.007 0.000 1.049 267 T HN -0.555 7.598 8.240 0.018 0.097 0.522 268 G N 0.974 109.772 108.800 -0.003 0.000 2.179 268 G HA2 -0.425 3.520 3.960 -0.025 0.000 0.220 268 G HA3 -0.425 3.524 3.960 -0.018 0.000 0.220 268 G C -1.382 173.496 174.900 -0.036 0.000 0.990 268 G CA -0.250 44.837 45.100 -0.021 0.000 0.646 268 G HN -0.709 7.584 8.290 0.004 0.000 0.517 269 K N 1.738 122.123 120.400 -0.024 0.000 2.205 269 K HA 0.221 4.522 4.320 -0.031 0.000 0.279 269 K C -1.089 175.490 176.600 -0.035 0.000 1.027 269 K CA -0.537 55.735 56.287 -0.024 0.000 0.932 269 K CB 1.122 33.620 32.500 -0.003 0.000 1.032 269 K HN -0.408 7.776 8.250 -0.011 0.059 0.466 270 T N 5.223 119.749 114.554 -0.047 0.000 2.861 270 T HA 0.922 5.568 4.350 -0.026 -0.312 0.287 270 T C -0.800 173.956 174.700 0.094 0.000 1.003 270 T CA -1.200 60.869 62.100 -0.052 0.000 0.977 270 T CB 2.227 70.916 68.868 -0.298 0.000 0.996 270 T HN 0.104 8.318 8.240 -0.044 0.000 0.448 271 I N 3.279 123.978 120.570 0.214 0.000 2.498 271 I HA 0.242 4.537 4.170 0.209 0.000 0.290 271 I C -0.299 175.992 176.117 0.290 0.000 1.032 271 I CA -1.442 59.994 61.300 0.226 0.000 1.073 271 I CB 3.093 41.157 38.000 0.107 0.000 1.251 271 I HN -0.125 8.210 8.210 0.208 0.000 0.426 272 T N 7.862 122.499 114.554 0.139 0.000 3.416 272 T HA -0.208 3.731 4.350 -0.686 0.000 0.247 272 T C -0.486 174.122 174.700 -0.153 0.000 0.973 272 T CA 0.525 62.490 62.100 -0.226 0.000 1.166 272 T CB -1.116 67.619 68.868 -0.222 0.000 1.040 272 T HN 0.321 8.667 8.240 0.178 0.000 0.746 273 L N 5.934 127.085 121.223 -0.120 0.000 2.418 273 L HA -0.062 4.251 4.340 -0.046 0.000 0.274 273 L C -1.232 175.572 176.870 -0.109 0.000 1.135 273 L CA -0.093 54.703 54.840 -0.073 0.000 0.870 273 L CB 0.879 42.922 42.059 -0.027 0.000 1.154 273 L HN -0.146 7.996 8.230 -0.095 0.030 0.462 274 E N 4.878 125.029 120.200 -0.081 0.000 2.174 274 E HA 0.385 4.816 4.350 -0.100 -0.141 0.282 274 E C -0.558 176.008 176.600 -0.057 0.000 0.992 274 E CA -0.933 55.420 56.400 -0.078 0.000 0.803 274 E CB 1.351 31.011 29.700 -0.066 0.000 1.090 274 E HN 0.208 8.532 8.360 -0.061 0.000 0.396 275 V N 0.012 119.891 119.914 -0.058 0.000 3.156 275 V HA 0.585 4.764 4.120 -0.036 -0.080 0.310 275 V C -1.357 174.713 176.094 -0.041 0.000 1.234 275 V CA -3.537 58.736 62.300 -0.044 0.000 1.065 275 V CB 4.005 35.801 31.823 -0.045 0.000 1.088 275 V HN 0.963 9.005 8.190 -0.069 0.106 0.451 276 E N -0.223 119.958 120.200 -0.032 0.000 2.235 276 E HA 0.497 4.829 4.350 -0.030 0.000 0.265 276 E C -1.483 175.101 176.600 -0.026 0.000 0.940 276 E CA -3.445 52.938 56.400 -0.027 0.000 0.819 276 E CB 0.685 30.372 29.700 -0.021 0.000 1.206 276 E HN -0.377 8.151 8.360 -0.028 -0.184 0.409 277 P HA -0.173 4.230 4.420 -0.027 0.000 0.216 277 P C -0.146 177.143 177.300 -0.018 0.000 1.150 277 P CA 2.124 65.210 63.100 -0.023 0.000 0.837 277 P CB 0.402 32.090 31.700 -0.019 0.000 0.786 278 S N -6.280 109.411 115.700 -0.016 0.000 2.660 278 S HA 0.105 4.567 4.470 -0.014 0.000 0.227 278 S C -0.783 173.812 174.600 -0.008 0.000 0.948 278 S CA -0.290 57.902 58.200 -0.013 0.000 0.948 278 S CB -0.380 62.813 63.200 -0.013 0.000 0.779 278 S HN -0.222 8.079 8.310 -0.016 0.000 0.487 279 D N 3.450 123.845 120.400 -0.009 0.000 2.389 279 D HA -0.024 4.614 4.640 -0.004 0.000 0.247 279 D C -0.463 175.843 176.300 0.009 0.000 1.128 279 D CA 0.839 54.836 54.000 -0.004 0.000 0.884 279 D CB 1.190 41.983 40.800 -0.011 0.000 1.194 279 D HN -0.506 7.652 8.370 -0.013 0.204 0.441 280 T N 0.829 115.391 114.554 0.013 0.000 2.922 280 T HA 0.204 4.711 4.350 0.042 -0.132 0.285 280 T C 1.169 175.890 174.700 0.035 0.000 1.005 280 T CA -1.117 61.001 62.100 0.029 0.000 1.061 280 T CB 2.123 71.005 68.868 0.023 0.000 1.007 280 T HN -0.050 8.194 8.240 0.007 0.000 0.502 281 I N 2.996 123.603 120.570 0.061 0.000 2.264 281 I HA -0.500 3.687 4.170 0.027 0.000 0.248 281 I C 1.603 177.737 176.117 0.029 0.000 1.111 281 I CA 2.988 64.316 61.300 0.047 0.000 1.382 281 I CB -1.384 36.660 38.000 0.074 0.000 1.060 281 I HN 0.401 8.665 8.210 0.091 0.000 0.418 282 E N -0.479 119.740 120.200 0.031 0.000 2.038 282 E HA -0.466 3.897 4.350 0.021 0.000 0.195 282 E C 1.964 178.573 176.600 0.014 0.000 1.000 282 E CA 3.643 60.056 56.400 0.022 0.000 0.803 282 E CB -0.293 29.420 29.700 0.021 0.000 0.750 282 E HN -0.276 8.099 8.360 0.040 0.009 0.448 283 N N -1.036 117.671 118.700 0.012 0.000 2.149 283 N HA -0.268 4.476 4.740 0.005 0.000 0.188 283 N C 2.266 177.778 175.510 0.003 0.000 1.019 283 N CA 2.678 55.731 53.050 0.006 0.000 0.857 283 N CB -0.291 38.198 38.487 0.004 0.000 0.997 283 N HN -0.489 7.900 8.380 0.015 0.000 0.426 284 V N 0.227 120.143 119.914 0.004 0.000 2.358 284 V HA -0.572 3.545 4.120 -0.005 0.000 0.246 284 V C 1.792 177.888 176.094 0.003 0.000 1.047 284 V CA 4.326 66.625 62.300 -0.001 0.000 1.035 284 V CB -0.311 31.508 31.823 -0.006 0.000 0.658 284 V HN -0.044 8.052 8.190 0.008 0.099 0.452 285 K N -0.497 119.907 120.400 0.007 0.000 2.103 285 K HA -0.285 4.202 4.320 0.010 -0.161 0.207 285 K C 2.475 179.080 176.600 0.008 0.000 1.048 285 K CA 3.270 59.563 56.287 0.009 0.000 0.930 285 K CB -0.299 32.208 32.500 0.012 0.000 0.716 285 K HN -0.048 8.118 8.250 0.009 0.089 0.444 286 A N -0.581 122.243 122.820 0.007 0.000 1.858 286 A HA -0.300 4.023 4.320 0.006 0.000 0.216 286 A C 1.813 179.400 177.584 0.004 0.000 1.190 286 A CA 3.278 55.318 52.037 0.005 0.000 0.617 286 A CB -0.937 18.066 19.000 0.004 0.000 0.827 286 A HN -0.333 7.718 8.150 0.007 0.103 0.443 287 K N -1.409 118.993 120.400 0.002 0.000 2.089 287 K HA -0.398 3.922 4.320 -0.000 0.000 0.210 287 K C 2.516 179.118 176.600 0.004 0.000 1.048 287 K CA 3.346 59.633 56.287 0.001 0.000 0.926 287 K CB -0.189 32.309 32.500 -0.004 0.000 0.714 287 K HN -0.702 7.549 8.250 0.001 0.000 0.448 288 I N -1.261 119.313 120.570 0.007 0.000 2.394 288 I HA -0.484 3.694 4.170 0.014 0.000 0.251 288 I C 1.669 177.792 176.117 0.012 0.000 1.136 288 I CA 3.603 64.910 61.300 0.012 0.000 1.425 288 I CB -0.461 37.548 38.000 0.015 0.000 1.079 288 I HN -0.141 7.988 8.210 0.007 0.085 0.425 289 Q N 1.679 121.485 119.800 0.010 0.000 2.084 289 Q HA -0.417 4.086 4.340 0.010 -0.157 0.202 289 Q C 2.016 178.021 176.000 0.008 0.000 0.978 289 Q CA 3.435 59.243 55.803 0.009 0.000 0.844 289 Q CB -0.119 28.624 28.738 0.008 0.000 0.898 289 Q HN 0.184 8.239 8.270 0.009 0.221 0.426 290 D N -1.313 119.091 120.400 0.006 0.000 2.084 290 D HA -0.219 4.424 4.640 0.005 0.000 0.196 290 D C 2.178 178.482 176.300 0.007 0.000 0.985 290 D CA 2.556 56.559 54.000 0.005 0.000 0.826 290 D CB 0.091 40.893 40.800 0.003 0.000 0.978 290 D HN -0.420 7.954 8.370 0.006 0.000 0.456 291 K N -1.457 118.948 120.400 0.008 0.000 1.987 291 K HA -0.285 4.041 4.320 0.010 0.000 0.216 291 K C 1.863 178.471 176.600 0.012 0.000 1.051 291 K CA 2.937 59.231 56.287 0.011 0.000 0.942 291 K CB 0.455 32.963 32.500 0.014 0.000 0.722 291 K HN -0.340 7.914 8.250 0.007 0.000 0.444 292 E N -4.350 115.859 120.200 0.014 0.000 2.035 292 E HA -0.011 4.348 4.350 0.014 0.000 0.191 292 E C 0.943 177.550 176.600 0.011 0.000 0.966 292 E CA 1.020 57.429 56.400 0.014 0.000 0.823 292 E CB 1.400 31.110 29.700 0.016 0.000 0.791 292 E HN 0.006 8.261 8.360 0.014 0.114 0.459 293 G N -3.304 105.502 108.800 0.011 0.000 3.033 293 G HA2 -0.263 3.835 3.960 0.008 0.000 0.208 293 G HA3 -0.263 3.702 3.960 0.008 0.000 0.208 293 G C -0.823 174.083 174.900 0.009 0.000 1.006 293 G CA -0.329 44.776 45.100 0.009 0.000 0.808 293 G HN -0.505 7.791 8.290 0.011 0.000 0.499 294 I N 3.344 123.921 120.570 0.010 0.000 2.668 294 I HA -0.007 4.168 4.170 0.009 0.000 0.285 294 I C -1.682 174.442 176.117 0.010 0.000 1.168 294 I CA -1.820 59.487 61.300 0.011 0.000 1.424 294 I CB 0.012 38.020 38.000 0.013 0.000 1.377 294 I HN -0.122 8.095 8.210 0.012 0.000 0.560 295 P HA 0.235 4.839 4.420 0.008 -0.179 0.269 295 P C -1.167 176.139 177.300 0.010 0.000 1.209 295 P CA -1.405 61.700 63.100 0.009 0.000 0.776 295 P CB -0.475 31.230 31.700 0.008 0.000 0.876 296 P HA -0.307 4.121 4.420 0.013 0.000 0.217 296 P C 0.415 177.723 177.300 0.012 0.000 1.148 296 P CA 2.738 65.845 63.100 0.012 0.000 0.828 296 P CB -0.072 31.635 31.700 0.011 0.000 0.783 297 D N -5.609 114.798 120.400 0.011 0.000 2.219 297 D HA -0.292 4.356 4.640 0.012 0.000 0.205 297 D C 0.719 177.025 176.300 0.011 0.000 0.970 297 D CA 2.368 56.374 54.000 0.011 0.000 0.851 297 D CB -1.293 39.513 40.800 0.010 0.000 0.943 297 D HN 0.446 8.801 8.370 0.010 0.022 0.488 298 Q N -1.539 118.268 119.800 0.010 0.000 2.250 298 Q HA -0.064 4.281 4.340 0.009 0.000 0.200 298 Q C 0.138 176.145 176.000 0.012 0.000 0.941 298 Q CA 0.938 56.747 55.803 0.010 0.000 0.872 298 Q CB 1.177 29.921 28.738 0.009 0.000 0.965 298 Q HN -0.608 7.521 8.270 0.010 0.148 0.480 299 Q N -1.012 118.797 119.800 0.014 0.000 2.337 299 Q HA -0.199 4.152 4.340 0.018 0.000 0.270 299 Q C -0.734 175.276 176.000 0.017 0.000 1.002 299 Q CA 1.275 57.088 55.803 0.017 0.000 0.888 299 Q CB 0.733 29.481 28.738 0.017 0.000 1.222 299 Q HN -0.436 7.752 8.270 0.013 0.090 0.400 300 R N 0.071 120.582 120.500 0.020 0.000 2.575 300 R HA 0.272 4.621 4.340 0.015 0.000 0.293 300 R C -1.816 174.499 176.300 0.025 0.000 0.983 300 R CA -1.021 55.090 56.100 0.018 0.000 0.887 300 R CB 3.391 33.699 30.300 0.014 0.000 1.184 300 R HN -0.077 8.208 8.270 0.024 0.000 0.445 301 L N 3.469 124.701 121.223 0.015 0.000 2.356 301 L HA 0.874 5.479 4.340 0.047 -0.236 0.277 301 L C -1.526 175.349 176.870 0.008 0.000 0.996 301 L CA -1.212 53.638 54.840 0.017 0.000 0.822 301 L CB 2.973 45.024 42.059 -0.013 0.000 1.256 301 L HN 0.617 8.851 8.230 0.006 0.000 0.413 302 I N 2.197 122.806 120.570 0.065 0.000 2.545 302 I HA 0.675 5.028 4.170 0.017 -0.172 0.292 302 I C -1.966 174.249 176.117 0.164 0.000 1.040 302 I CA -1.036 60.308 61.300 0.073 0.000 1.068 302 I CB 4.252 42.288 38.000 0.060 0.000 1.251 302 I HN 0.723 8.895 8.210 0.114 0.107 0.424 303 F N 8.491 128.401 119.950 -0.066 0.000 2.552 303 F HA 0.372 4.896 4.527 -0.005 0.000 0.369 303 F C -1.342 174.456 175.800 -0.004 0.000 1.112 303 F CA -2.106 55.867 58.000 -0.045 0.000 1.129 303 F CB 1.535 40.464 39.000 -0.118 0.000 1.360 303 F HN 0.758 9.016 8.300 0.102 0.104 0.473 304 A N 7.403 130.046 122.820 -0.296 0.000 2.165 304 A HA -0.284 3.924 4.320 -0.186 0.000 0.272 304 A C 0.032 177.536 177.584 -0.132 0.000 1.398 304 A CA 0.239 52.104 52.037 -0.287 0.000 0.726 304 A CB -1.543 17.145 19.000 -0.521 0.000 1.179 304 A HN 0.414 8.483 8.150 -0.135 0.000 0.327 305 G N -1.092 107.669 108.800 -0.066 0.000 2.296 305 G HA2 -0.482 3.454 3.960 -0.040 0.000 0.282 305 G HA3 -0.482 3.454 3.960 -0.041 0.000 0.282 305 G C -1.443 173.450 174.900 -0.013 0.000 1.014 305 G CA 0.836 45.912 45.100 -0.040 0.000 0.812 305 G HN 0.400 8.659 8.290 -0.052 0.000 0.508 306 K N -1.137 119.264 120.400 0.002 0.000 2.507 306 K HA 0.219 4.564 4.320 0.043 0.000 0.251 306 K C -1.456 175.158 176.600 0.023 0.000 0.943 306 K CA -1.645 54.666 56.287 0.040 0.000 0.794 306 K CB 2.584 35.141 32.500 0.094 0.000 1.188 306 K HN -0.394 7.815 8.250 -0.008 0.036 0.428 307 Q N 3.827 123.644 119.800 0.028 0.000 2.286 307 Q HA 0.052 4.504 4.340 -0.009 -0.117 0.257 307 Q C -0.522 175.467 176.000 -0.017 0.000 0.941 307 Q CA 0.068 55.876 55.803 0.008 0.000 0.912 307 Q CB 0.808 29.561 28.738 0.025 0.000 1.192 307 Q HN 0.348 8.645 8.270 0.046 0.000 0.410 308 L N 4.532 125.688 121.223 -0.112 0.000 2.265 308 L HA -0.015 4.133 4.340 -0.319 0.000 0.288 308 L C 0.088 176.983 176.870 0.042 0.000 1.058 308 L CA -0.634 54.072 54.840 -0.223 0.000 0.809 308 L CB -0.076 41.722 42.059 -0.436 0.000 1.179 308 L HN 0.546 8.623 8.230 -0.085 0.102 0.429 309 E N 3.508 123.842 120.200 0.223 0.000 2.331 309 E HA 0.032 4.442 4.350 0.100 0.000 0.272 309 E C 0.459 177.141 176.600 0.137 0.000 1.036 309 E CA -1.512 54.983 56.400 0.157 0.000 0.864 309 E CB 1.415 31.207 29.700 0.154 0.000 1.035 309 E HN 0.475 9.121 8.360 0.477 0.000 0.408 310 D N 3.165 123.614 120.400 0.080 0.000 2.133 310 D HA -0.289 4.386 4.640 0.058 0.000 0.195 310 D C 0.870 177.208 176.300 0.062 0.000 0.997 310 D CA 3.738 57.775 54.000 0.061 0.000 0.840 310 D CB -0.003 40.820 40.800 0.039 0.000 0.947 310 D HN 0.299 8.708 8.370 0.066 0.000 0.452 311 G N -4.159 104.675 108.800 0.058 0.000 3.562 311 G HA2 0.010 3.989 3.960 0.032 0.000 0.279 311 G HA3 0.010 3.987 3.960 0.029 0.000 0.279 311 G C -1.136 173.786 174.900 0.037 0.000 1.314 311 G CA -0.483 44.641 45.100 0.039 0.000 1.189 311 G HN 0.197 8.511 8.290 0.059 0.011 0.562 312 R N -0.561 119.983 120.500 0.073 0.000 2.628 312 R HA 0.304 4.625 4.340 -0.031 0.000 0.288 312 R C -0.910 175.432 176.300 0.070 0.000 0.980 312 R CA -2.179 53.943 56.100 0.037 0.000 0.891 312 R CB 3.032 33.355 30.300 0.039 0.000 1.188 312 R HN -0.907 7.328 8.270 0.107 0.099 0.450 313 T N 1.250 115.794 114.554 -0.016 0.000 2.904 313 T HA 0.239 4.762 4.350 0.039 -0.149 0.290 313 T C 1.302 176.035 174.700 0.055 0.000 1.018 313 T CA -0.628 61.479 62.100 0.012 0.000 1.075 313 T CB 0.800 69.653 68.868 -0.024 0.000 0.986 313 T HN 0.447 8.645 8.240 -0.070 0.000 0.523 314 L N 0.606 121.876 121.223 0.079 0.000 2.275 314 L HA -0.396 4.085 4.340 0.236 0.000 0.215 314 L C 1.840 178.730 176.870 0.033 0.000 1.119 314 L CA 3.095 57.989 54.840 0.090 0.000 0.790 314 L CB -0.901 41.155 42.059 -0.005 0.000 0.919 314 L HN 0.222 8.479 8.230 0.045 0.000 0.443 315 S N 0.322 116.018 115.700 -0.007 0.000 2.351 315 S HA -0.419 4.042 4.470 -0.016 0.000 0.220 315 S C 1.813 176.393 174.600 -0.032 0.000 1.035 315 S CA 3.697 61.884 58.200 -0.022 0.000 1.031 315 S CB -0.883 62.300 63.200 -0.028 0.000 0.928 315 S HN -0.305 7.962 8.310 -0.008 0.037 0.433 316 D N 1.561 121.906 120.400 -0.091 0.000 2.123 316 D HA -0.205 4.382 4.640 -0.088 0.000 0.196 316 D C 1.812 178.045 176.300 -0.110 0.000 0.992 316 D CA 2.875 56.788 54.000 -0.144 0.000 0.833 316 D CB -0.285 40.352 40.800 -0.271 0.000 0.954 316 D HN -0.357 7.950 8.370 -0.105 0.000 0.455 317 Y N -2.691 117.605 120.300 -0.008 0.000 2.315 317 Y HA -0.298 4.291 4.550 0.065 0.000 0.288 317 Y C 0.057 175.977 175.900 0.033 0.000 1.154 317 Y CA 1.869 59.976 58.100 0.010 0.000 1.229 317 Y CB 0.101 38.523 38.460 -0.064 0.000 0.980 317 Y HN -0.741 7.438 8.280 -0.167 0.000 0.540 318 N N -5.544 113.224 118.700 0.114 0.000 2.979 318 N HA -0.402 4.450 4.740 0.055 -0.080 0.234 318 N C -0.679 174.857 175.510 0.044 0.000 0.938 318 N CA 0.674 53.781 53.050 0.096 0.000 0.961 318 N CB -1.539 37.044 38.487 0.159 0.000 1.089 318 N HN -0.585 7.708 8.380 0.069 0.128 0.576 319 I N 1.774 122.247 120.570 -0.163 0.000 2.948 319 I HA -0.278 3.571 4.170 -0.535 0.000 0.284 319 I C -0.079 175.966 176.117 -0.121 0.000 1.181 319 I CA 1.339 62.401 61.300 -0.397 0.000 1.372 319 I CB -1.385 36.243 38.000 -0.619 0.000 1.443 319 I HN -0.710 7.353 8.210 -0.141 0.063 0.554 320 Q N 6.792 126.593 119.800 0.001 0.000 2.414 320 Q HA -0.002 4.343 4.340 0.009 0.000 0.206 320 Q C 0.277 176.280 176.000 0.006 0.000 1.058 320 Q CA -0.612 55.205 55.803 0.024 0.000 1.025 320 Q CB 1.158 29.937 28.738 0.069 0.000 1.196 320 Q HN -0.046 8.277 8.270 0.087 0.000 0.586 321 K N 0.044 120.448 120.400 0.006 0.000 2.451 321 K HA -0.207 4.097 4.320 -0.028 0.000 0.280 321 K C -0.587 176.019 176.600 0.010 0.000 1.020 321 K CA 1.576 57.859 56.287 -0.007 0.000 1.008 321 K CB -0.225 32.270 32.500 -0.008 0.000 0.917 321 K HN 0.178 8.435 8.250 0.011 0.000 0.478 322 E N -2.165 118.026 120.200 -0.016 0.000 2.414 322 E HA -0.340 4.166 4.350 -0.071 -0.199 0.173 322 E C -1.897 174.766 176.600 0.104 0.000 1.551 322 E CA 0.686 57.090 56.400 0.006 0.000 0.661 322 E CB -1.323 28.391 29.700 0.023 0.000 1.108 322 E HN 0.233 8.564 8.360 -0.049 0.000 0.365 323 S N -0.032 115.735 115.700 0.112 0.000 2.532 323 S HA 0.239 4.842 4.470 0.223 0.000 0.299 323 S C -0.569 174.175 174.600 0.240 0.000 1.105 323 S CA -0.793 57.526 58.200 0.200 0.000 1.018 323 S CB 3.300 66.622 63.200 0.202 0.000 1.021 323 S HN -0.323 8.015 8.310 0.046 0.000 0.483 324 T N 3.932 118.645 114.554 0.265 0.000 2.748 324 T HA -0.135 4.387 4.350 0.286 0.000 0.304 324 T C -0.783 174.038 174.700 0.202 0.000 1.041 324 T CA 0.642 62.863 62.100 0.202 0.000 1.033 324 T CB 0.530 69.418 68.868 0.034 0.000 0.995 324 T HN 0.137 8.518 8.240 0.235 0.000 0.536 325 L N -1.097 120.187 121.223 0.102 0.000 2.466 325 L HA 0.250 4.816 4.340 0.214 -0.097 0.258 325 L C -2.059 174.819 176.870 0.012 0.000 0.973 325 L CA -0.164 54.741 54.840 0.108 0.000 0.826 325 L CB 4.726 46.833 42.059 0.078 0.000 1.372 325 L HN -0.101 8.156 8.230 0.044 0.000 0.409 326 H N 2.851 121.959 119.070 0.063 0.000 2.556 326 H HA 0.274 4.843 4.556 0.023 0.000 0.310 326 H C -1.269 174.070 175.328 0.018 0.000 1.057 326 H CA -0.754 55.311 56.048 0.028 0.000 1.264 326 H CB 1.753 31.523 29.762 0.012 0.000 1.404 326 H HN 0.847 9.143 8.280 0.203 0.105 0.462 327 L N 9.133 130.453 121.223 0.161 0.000 2.315 327 L HA 0.577 5.210 4.340 0.077 -0.246 0.278 327 L C -1.828 175.094 176.870 0.087 0.000 1.088 327 L CA -1.217 53.681 54.840 0.095 0.000 0.899 327 L CB 0.327 42.423 42.059 0.062 0.000 1.277 327 L HN 0.473 8.789 8.230 0.143 0.000 0.431 328 V N 6.894 126.845 119.914 0.061 0.000 2.607 328 V HA 0.009 4.146 4.120 0.029 0.000 0.289 328 V C -0.649 175.456 176.094 0.019 0.000 1.053 328 V CA 0.392 62.708 62.300 0.027 0.000 0.996 328 V CB 1.822 33.643 31.823 -0.003 0.000 0.995 328 V HN 0.406 8.543 8.190 0.061 0.090 0.476 329 L N -2.142 119.089 121.223 0.013 0.000 3.826 329 L HA 0.547 5.025 4.340 0.010 -0.131 0.362 329 L C -0.963 175.910 176.870 0.005 0.000 1.235 329 L CA -0.135 54.711 54.840 0.011 0.000 1.207 329 L CB 1.155 43.223 42.059 0.015 0.000 1.518 329 L HN -0.053 8.183 8.230 0.010 0.000 0.628 330 R N 1.061 121.562 120.500 0.001 0.000 2.412 330 R HA 0.349 4.689 4.340 0.000 0.000 0.304 330 R C -1.750 174.546 176.300 -0.006 0.000 1.066 330 R CA -0.277 55.822 56.100 -0.002 0.000 0.923 330 R CB 0.648 30.947 30.300 -0.002 0.000 1.156 330 R HN -0.069 8.200 8.270 -0.001 0.000 0.513 331 L N 1.795 123.015 121.223 -0.005 0.000 3.410 331 L HA 0.128 4.462 4.340 -0.010 0.000 0.309 331 L C -0.941 175.926 176.870 -0.005 0.000 1.254 331 L CA 0.445 55.281 54.840 -0.007 0.000 1.048 331 L CB 0.902 42.957 42.059 -0.006 0.000 1.442 331 L HN 0.194 8.423 8.230 -0.002 0.000 0.615 332 R N 0.896 121.394 120.500 -0.003 0.000 2.441 332 R HA 0.095 4.434 4.340 -0.002 0.000 0.284 332 R C -0.048 176.250 176.300 -0.003 0.000 1.070 332 R CA 0.188 56.287 56.100 -0.002 0.000 1.047 332 R CB 0.407 30.707 30.300 -0.001 0.000 1.016 332 R HN -0.399 7.869 8.270 -0.003 0.000 0.477 333 G N 1.070 109.869 108.800 -0.003 0.000 2.704 333 G HA2 0.300 4.258 3.960 -0.003 0.000 0.293 333 G HA3 0.300 4.257 3.960 -0.004 0.000 0.293 333 G C -1.720 173.179 174.900 -0.002 0.000 1.421 333 G CA -0.361 44.737 45.100 -0.003 0.000 0.870 333 G HN 0.126 8.415 8.290 -0.002 0.000 0.492 334 G N 0.000 108.799 108.800 -0.002 0.000 5.446 334 G HA2 0.000 nan 3.960 nan 0.000 0.244 334 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 334 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 334 G HN 0.000 8.288 8.290 -0.003 0.000 0.925