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 2djy_1_A DATA FIRST_RESID 292 DATA SEQUENCE GPLGSGPLPP GWEIRNTATG RVYFVDHNNR TTQFTDPRLS AN 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 292 G HA2 0.000 nan 3.960 nan 0.000 0.244 292 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 292 G C 0.000 174.904 174.900 0.006 0.000 0.946 292 G CA 0.000 45.103 45.100 0.006 0.000 0.502 293 P HA 0.086 4.504 4.420 -0.003 0.000 0.235 293 P C -1.112 176.188 177.300 0.000 0.000 1.720 293 P CA -0.165 62.933 63.100 -0.002 0.000 1.003 293 P CB -0.740 30.954 31.700 -0.010 0.000 1.968 294 L N 0.519 121.751 121.223 0.015 0.000 2.367 294 L HA -0.157 4.218 4.340 0.059 0.000 0.215 294 L C 0.883 177.766 176.870 0.021 0.000 1.197 294 L CA 0.433 55.297 54.840 0.039 0.000 0.836 294 L CB 0.306 42.394 42.059 0.049 0.000 1.242 294 L HN 0.125 8.295 8.230 0.013 0.068 0.553 295 G N -1.943 106.885 108.800 0.047 0.000 3.164 295 G HA2 0.298 4.256 3.960 -0.003 0.000 0.312 295 G HA3 0.298 4.430 3.960 0.002 -0.171 0.312 295 G C -1.450 173.471 174.900 0.035 0.000 1.530 295 G CA -0.500 44.612 45.100 0.020 0.000 1.079 295 G HN 0.019 8.368 8.290 0.099 0.000 0.527 296 S N 3.991 119.702 115.700 0.019 0.000 2.670 296 S HA -0.137 4.347 4.470 0.023 0.000 0.328 296 S C -0.369 174.241 174.600 0.017 0.000 1.179 296 S CA 0.499 58.710 58.200 0.018 0.000 1.194 296 S CB -0.452 62.754 63.200 0.009 0.000 1.359 296 S HN 0.196 8.512 8.310 0.011 0.000 0.555 297 G N 2.299 111.115 108.800 0.027 0.000 2.361 297 G HA2 -0.040 3.933 3.960 0.021 0.000 0.299 297 G HA3 -0.040 3.931 3.960 0.018 0.000 0.299 297 G C -3.404 171.521 174.900 0.042 0.000 1.544 297 G CA -0.676 44.439 45.100 0.026 0.000 0.860 297 G HN -0.694 7.619 8.290 0.038 0.000 0.610 298 P HA 0.033 4.488 4.420 0.059 0.000 0.268 298 P C -0.393 176.954 177.300 0.077 0.000 1.205 298 P CA -0.214 62.920 63.100 0.056 0.000 0.771 298 P CB 0.763 32.490 31.700 0.045 0.000 0.858 299 L N 3.331 124.624 121.223 0.117 0.000 2.453 299 L HA 0.151 4.563 4.340 0.122 0.000 0.261 299 L C -0.564 176.408 176.870 0.170 0.000 1.179 299 L CA -1.307 53.632 54.840 0.165 0.000 0.813 299 L CB -0.463 41.762 42.059 0.277 0.000 1.110 299 L HN 0.074 8.373 8.230 0.116 0.000 0.466 300 P HA 0.080 4.581 4.420 0.136 0.000 0.278 300 P C -1.610 175.817 177.300 0.211 0.000 1.268 300 P CA -0.782 62.444 63.100 0.210 0.000 0.813 300 P CB -0.643 31.239 31.700 0.304 0.000 1.180 301 P HA 0.001 4.477 4.420 0.093 0.000 0.220 301 P C -1.342 176.016 177.300 0.097 0.000 1.778 301 P CA -0.204 62.962 63.100 0.109 0.000 0.912 301 P CB -1.435 30.309 31.700 0.074 0.000 1.861 302 G N -2.838 106.043 108.800 0.134 0.000 4.242 302 G HA2 0.022 4.016 3.960 0.056 0.000 0.159 302 G HA3 0.022 4.101 3.960 -0.067 -0.158 0.159 302 G C -1.689 173.234 174.900 0.038 0.000 0.921 302 G CA 0.519 45.643 45.100 0.039 0.000 0.910 302 G HN -0.281 8.048 8.290 0.213 0.089 0.419 303 W N -0.217 121.169 121.300 0.143 0.000 2.215 303 W HA 0.362 5.288 4.660 0.113 -0.198 0.342 303 W C -0.572 176.043 176.519 0.159 0.000 1.237 303 W CA 0.269 57.702 57.345 0.147 0.000 1.283 303 W CB 1.648 31.201 29.460 0.156 0.000 1.131 303 W HN -0.459 7.989 8.180 0.448 0.000 0.606 304 E N -1.415 119.007 120.200 0.371 0.000 2.354 304 E HA 0.247 4.700 4.350 0.171 0.000 0.283 304 E C -1.682 174.895 176.600 -0.037 0.000 0.938 304 E CA -1.745 54.757 56.400 0.170 0.000 0.777 304 E CB 3.568 33.370 29.700 0.170 0.000 1.222 304 E HN -0.011 8.606 8.360 0.428 0.000 0.423 305 I N 4.223 124.680 120.570 -0.190 0.000 2.720 305 I HA 0.353 4.132 4.170 -0.870 -0.131 0.287 305 I C -0.026 175.817 176.117 -0.458 0.000 1.090 305 I CA 0.598 61.587 61.300 -0.518 0.000 1.384 305 I CB 0.694 38.413 38.000 -0.469 0.000 1.420 305 I HN 0.471 8.628 8.210 -0.088 0.000 0.575 306 R N 1.548 121.665 120.500 -0.639 0.000 2.756 306 R HA 0.231 4.396 4.340 -0.292 0.000 0.273 306 R C -2.981 173.123 176.300 -0.326 0.000 1.030 306 R CA -1.085 54.692 56.100 -0.539 0.000 0.887 306 R CB 4.420 34.208 30.300 -0.853 0.000 1.274 306 R HN 0.384 8.193 8.270 -0.768 0.000 0.461 307 N N -1.477 117.259 118.700 0.060 0.000 2.284 307 N HA 0.639 5.690 4.740 0.236 -0.169 0.289 307 N C 0.040 175.760 175.510 0.351 0.000 1.179 307 N CA -0.478 52.699 53.050 0.211 0.000 0.774 307 N CB 2.854 41.368 38.487 0.045 0.000 1.548 307 N HN 0.257 8.696 8.380 0.098 0.000 0.473 308 T N -2.227 112.457 114.554 0.217 0.000 3.332 308 T HA 0.131 4.522 4.350 0.070 0.000 0.246 308 T C 0.574 175.312 174.700 0.064 0.000 0.943 308 T CA -0.783 61.376 62.100 0.099 0.000 0.922 308 T CB -0.176 68.740 68.868 0.079 0.000 1.086 308 T HN 0.874 9.102 8.240 0.165 0.111 0.590 309 A N 2.518 125.379 122.820 0.069 0.000 1.344 309 A HA -0.500 3.844 4.320 0.039 0.000 0.222 309 A C 1.236 178.835 177.584 0.026 0.000 0.364 309 A CA 2.359 54.420 52.037 0.040 0.000 1.096 309 A CB -2.058 16.961 19.000 0.032 0.000 1.468 309 A HN 0.181 8.284 8.150 0.096 0.105 0.722 310 T N 0.395 114.964 114.554 0.025 0.000 2.760 310 T HA -0.360 3.998 4.350 0.013 0.000 0.269 310 T C 1.456 176.159 174.700 0.004 0.000 1.047 310 T CA 2.858 64.968 62.100 0.016 0.000 1.139 310 T CB 0.285 69.166 68.868 0.022 0.000 0.855 310 T HN 0.254 8.443 8.240 0.031 0.069 0.471 311 G N -2.104 106.696 108.800 -0.001 0.000 2.813 311 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.194 311 G HA3 -0.272 3.675 3.960 -0.023 0.000 0.194 311 G C -0.718 174.149 174.900 -0.055 0.000 1.010 311 G CA -0.508 44.580 45.100 -0.021 0.000 0.771 311 G HN -0.261 8.005 8.290 0.012 0.031 0.485 312 R N 2.397 122.850 120.500 -0.078 0.000 2.449 312 R HA 0.061 4.263 4.340 -0.230 0.000 0.296 312 R C -1.176 175.002 176.300 -0.202 0.000 1.047 312 R CA 0.044 56.014 56.100 -0.218 0.000 1.018 312 R CB 0.876 30.984 30.300 -0.319 0.000 0.962 312 R HN -0.170 8.076 8.270 -0.040 0.000 0.428 313 V N 5.695 125.452 119.914 -0.262 0.000 2.465 313 V HA 0.542 4.801 4.120 -0.070 -0.180 0.279 313 V C -1.290 174.711 176.094 -0.155 0.000 1.045 313 V CA -1.451 60.741 62.300 -0.180 0.000 0.938 313 V CB 1.731 33.428 31.823 -0.210 0.000 0.986 313 V HN 0.235 8.249 8.190 -0.294 0.000 0.467 314 Y N 4.232 124.456 120.300 -0.127 0.000 2.630 314 Y HA 0.377 5.167 4.550 0.400 0.000 0.337 314 Y C -2.733 173.157 175.900 -0.017 0.000 1.051 314 Y CA -3.725 54.498 58.100 0.205 0.000 1.121 314 Y CB 1.929 40.700 38.460 0.520 0.000 1.299 314 Y HN 0.470 8.634 8.280 0.014 0.125 0.498 315 F N -2.427 117.660 119.950 0.227 0.000 2.458 315 F HA 0.391 5.056 4.527 -0.018 -0.149 0.336 315 F C -0.440 175.523 175.800 0.271 0.000 1.114 315 F CA -1.658 56.438 58.000 0.160 0.000 0.987 315 F CB 3.101 42.235 39.000 0.223 0.000 1.130 315 F HN 0.170 8.837 8.300 0.820 0.125 0.458 316 V N 3.245 123.294 119.914 0.225 0.000 2.357 316 V HA 0.275 4.638 4.120 0.140 -0.159 0.284 316 V C -1.214 174.763 176.094 -0.195 0.000 1.018 316 V CA -1.136 61.184 62.300 0.034 0.000 0.841 316 V CB 1.359 33.089 31.823 -0.155 0.000 0.991 316 V HN 0.938 9.089 8.190 0.114 0.108 0.437 317 D N 7.417 127.535 120.400 -0.469 0.000 2.339 317 D HA 0.153 3.980 4.640 -1.355 0.000 0.241 317 D C 0.309 176.207 176.300 -0.669 0.000 1.183 317 D CA -0.996 52.353 54.000 -1.083 0.000 0.859 317 D CB 0.785 40.630 40.800 -1.590 0.000 1.067 317 D HN -0.101 8.115 8.370 -0.256 0.000 0.484 318 H N 6.117 124.952 119.070 -0.392 0.000 2.535 318 H HA -0.025 4.435 4.556 -0.159 0.000 0.273 318 H C 1.084 176.288 175.328 -0.207 0.000 0.983 318 H CA 2.799 58.718 56.048 -0.215 0.000 1.238 318 H CB 0.532 30.212 29.762 -0.136 0.000 1.412 318 H HN 0.239 8.146 8.280 -0.433 0.113 0.562 319 N N -0.174 118.405 118.700 -0.202 0.000 2.173 319 N HA -0.138 4.559 4.740 -0.073 0.000 0.184 319 N C 0.615 176.045 175.510 -0.134 0.000 1.025 319 N CA 2.045 55.009 53.050 -0.143 0.000 0.852 319 N CB 0.073 38.468 38.487 -0.153 0.000 0.998 319 N HN -0.610 7.647 8.380 -0.383 -0.107 0.427 320 N N -2.289 116.286 118.700 -0.207 0.000 2.356 320 N HA -0.034 4.656 4.740 -0.083 0.000 0.178 320 N C -0.325 175.113 175.510 -0.120 0.000 1.075 320 N CA 0.252 53.221 53.050 -0.135 0.000 0.889 320 N CB 0.744 39.158 38.487 -0.122 0.000 0.999 320 N HN -0.360 7.813 8.380 -0.346 0.000 0.464 321 R N -3.692 116.707 120.500 -0.168 0.000 3.157 321 R HA -0.281 4.057 4.340 -0.155 -0.091 0.259 321 R C -1.102 175.139 176.300 -0.098 0.000 1.018 321 R CA 0.792 56.818 56.100 -0.123 0.000 0.678 321 R CB -3.363 26.902 30.300 -0.058 0.000 1.225 321 R HN 0.003 8.033 8.270 -0.246 0.092 0.408 322 T N -2.059 112.419 114.554 -0.126 0.000 2.598 322 T HA 0.486 4.824 4.350 -0.020 0.000 0.289 322 T C -1.818 172.899 174.700 0.029 0.000 1.056 322 T CA -1.780 60.298 62.100 -0.037 0.000 1.088 322 T CB 1.403 70.267 68.868 -0.006 0.000 1.519 322 T HN -0.318 7.789 8.240 -0.221 0.000 0.488 323 T N -2.988 111.641 114.554 0.125 0.000 2.778 323 T HA 0.901 5.676 4.350 0.355 -0.212 0.293 323 T C -1.884 173.000 174.700 0.308 0.000 1.144 323 T CA -1.697 60.569 62.100 0.276 0.000 1.010 323 T CB 3.088 72.111 68.868 0.258 0.000 1.325 323 T HN -0.067 8.229 8.240 0.093 0.000 0.515 324 Q N -3.312 116.740 119.800 0.421 0.000 2.960 324 Q HA 0.143 4.586 4.340 0.171 0.000 0.206 324 Q C -1.420 174.909 176.000 0.547 0.000 0.959 324 Q CA -0.077 55.927 55.803 0.336 0.000 1.181 324 Q CB 0.551 29.451 28.738 0.269 0.000 1.778 324 Q HN 0.124 8.741 8.270 0.577 0.000 0.567 325 F N 0.763 120.877 119.950 0.274 0.000 2.408 325 F HA -0.150 4.625 4.527 0.414 0.000 0.300 325 F C -0.257 175.715 175.800 0.287 0.000 1.090 325 F CA 0.637 58.822 58.000 0.308 0.000 1.427 325 F CB 0.044 39.153 39.000 0.181 0.000 1.070 325 F HN 0.382 8.845 8.300 0.272 0.000 0.549 326 T N -2.754 111.960 114.554 0.267 0.000 2.868 326 T HA -0.054 4.288 4.350 -0.014 0.000 0.292 326 T C -1.511 172.800 174.700 -0.649 0.000 1.028 326 T CA -0.539 61.520 62.100 -0.070 0.000 1.059 326 T CB 1.392 70.197 68.868 -0.105 0.000 0.991 326 T HN -0.737 7.603 8.240 0.255 0.052 0.531 327 D N 0.760 120.639 120.400 -0.869 0.000 2.349 327 D HA 0.441 3.362 4.640 -2.864 0.000 0.232 327 D C 0.060 175.823 176.300 -0.895 0.000 1.071 327 D CA -3.770 49.325 54.000 -1.509 0.000 0.832 327 D CB 1.773 42.005 40.800 -0.947 0.000 1.086 327 D HN -0.065 8.017 8.370 -0.480 0.000 0.504 328 P HA -0.074 3.956 4.420 -0.650 0.000 0.220 328 P C 0.332 177.349 177.300 -0.471 0.000 1.144 328 P CA 1.585 64.205 63.100 -0.800 0.000 0.800 328 P CB 0.284 31.231 31.700 -1.254 0.000 0.772 329 R N -4.570 115.679 120.500 -0.419 0.000 2.120 329 R HA -0.209 4.018 4.340 -0.188 0.000 0.234 329 R C 1.767 177.953 176.300 -0.189 0.000 1.123 329 R CA 1.996 57.957 56.100 -0.232 0.000 0.975 329 R CB 0.062 30.267 30.300 -0.159 0.000 0.866 329 R HN -0.516 7.669 8.270 -0.531 -0.233 0.446 330 L N -3.184 117.902 121.223 -0.228 0.000 2.007 330 L HA -0.175 4.093 4.340 -0.119 0.000 0.205 330 L C 1.158 177.944 176.870 -0.141 0.000 1.073 330 L CA 2.059 56.802 54.840 -0.162 0.000 0.744 330 L CB 0.473 42.432 42.059 -0.167 0.000 0.898 330 L HN -0.040 7.855 8.230 -0.319 0.144 0.435 331 S N -1.537 114.059 115.700 -0.174 0.000 2.466 331 S HA 0.161 4.573 4.470 -0.098 0.000 0.313 331 S C -1.421 173.099 174.600 -0.133 0.000 1.078 331 S CA -0.753 57.368 58.200 -0.131 0.000 1.115 331 S CB -0.478 62.650 63.200 -0.121 0.000 1.006 331 S HN -0.637 7.532 8.310 -0.235 0.000 0.487 332 A N 5.143 127.903 122.820 -0.099 0.000 2.504 332 A HA 0.377 4.650 4.320 -0.078 0.000 0.285 332 A C -2.018 175.539 177.584 -0.046 0.000 1.261 332 A CA -0.410 51.581 52.037 -0.078 0.000 0.741 332 A CB 2.323 21.271 19.000 -0.087 0.000 1.327 332 A HN -0.019 8.080 8.150 -0.085 0.000 0.441 333 N N 0.000 118.683 118.700 -0.029 0.000 1.763 333 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 333 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 333 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 333 N HN 0.000 8.364 8.380 -0.026 0.000 0.667