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 2j05_1_B DATA FIRST_RESID 281 DATA SEQUENCE RRRVRAILPY TKVPDTDEIS FLKGDXFIVH NELEDGWXWV TNLRTDEQGL DATA SEQUENCE IVEDLVEEVG 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 281 R HA 0.000 nan 4.340 nan 0.000 0.208 281 R C 0.000 176.314 176.300 0.023 0.000 0.893 281 R CA 0.000 56.127 56.100 0.046 0.000 0.921 281 R CB 0.000 30.335 30.300 0.058 0.000 0.687 282 R N 0.071 120.575 120.500 0.007 0.000 2.873 282 R HA 0.600 4.939 4.340 -0.001 0.000 0.264 282 R C -0.685 175.608 176.300 -0.011 0.000 1.026 282 R CA -1.090 55.009 56.100 -0.001 0.000 1.002 282 R CB 1.943 32.241 30.300 -0.003 0.000 1.174 282 R HN 0.114 nan 8.270 nan 0.000 0.488 283 R N 1.194 121.690 120.500 -0.006 0.000 2.407 283 R HA 0.435 4.774 4.340 -0.001 0.000 0.303 283 R C -0.674 175.630 176.300 0.006 0.000 0.981 283 R CA -0.663 55.435 56.100 -0.002 0.000 0.905 283 R CB 1.553 31.849 30.300 -0.007 0.000 1.099 283 R HN 0.621 nan 8.270 nan 0.000 0.459 284 V N 0.875 120.811 119.914 0.036 0.000 3.001 284 V HA 0.698 4.817 4.120 -0.001 0.000 0.314 284 V C -0.886 175.280 176.094 0.120 0.000 1.099 284 V CA -1.180 61.143 62.300 0.038 0.000 0.989 284 V CB 1.883 33.690 31.823 -0.027 0.000 1.040 284 V HN 0.865 nan 8.190 nan 0.000 0.434 285 R N 1.788 122.336 120.500 0.081 0.000 2.599 285 R HA 0.807 5.147 4.340 -0.001 0.000 0.295 285 R C -0.218 176.149 176.300 0.112 0.000 0.963 285 R CA -0.200 55.955 56.100 0.092 0.000 0.883 285 R CB 1.935 32.254 30.300 0.032 0.000 1.171 285 R HN 1.285 nan 8.270 nan 0.000 0.450 286 A N 4.850 127.780 122.820 0.183 0.000 2.450 286 A HA 0.201 4.520 4.320 -0.001 0.000 0.255 286 A C 1.164 178.844 177.584 0.160 0.000 1.096 286 A CA -0.399 51.760 52.037 0.203 0.000 0.778 286 A CB -0.166 19.053 19.000 0.365 0.000 1.031 286 A HN 0.907 nan 8.150 nan 0.000 0.494 287 I N -0.224 120.432 120.570 0.143 0.000 3.645 287 I HA 0.392 4.562 4.170 -0.001 0.000 0.300 287 I C -0.158 176.030 176.117 0.118 0.000 1.260 287 I CA 0.288 61.649 61.300 0.101 0.000 1.365 287 I CB -0.172 37.865 38.000 0.062 0.000 1.077 287 I HN 0.395 nan 8.210 nan 0.000 0.439 288 L N 1.056 122.387 121.223 0.181 0.000 2.479 288 L HA 0.579 4.918 4.340 -0.001 0.000 0.255 288 L C -2.678 174.330 176.870 0.230 0.000 1.026 288 L CA -1.911 53.024 54.840 0.158 0.000 0.842 288 L CB 2.577 44.702 42.059 0.110 0.000 1.444 288 L HN -0.207 nan 8.230 nan 0.000 0.409 289 P HA 0.213 nan 4.420 nan 0.000 0.277 289 P C -1.881 175.328 177.300 -0.152 0.000 1.271 289 P CA -0.204 62.911 63.100 0.026 0.000 0.795 289 P CB 1.322 33.025 31.700 0.004 0.000 1.101 290 Y N -1.278 118.644 120.300 -0.631 0.000 2.480 290 Y HA 0.333 4.883 4.550 -0.000 0.000 0.329 290 Y C -1.261 174.368 175.900 -0.451 0.000 1.127 290 Y CA -0.306 57.394 58.100 -0.667 0.000 1.037 290 Y CB 1.491 39.212 38.460 -1.232 0.000 1.320 290 Y HN 0.182 nan 8.280 nan 0.000 0.446 291 T N 6.474 120.451 114.554 -0.962 0.000 2.758 291 T HA 0.331 4.681 4.350 -0.001 0.000 0.285 291 T C -0.724 173.422 174.700 -0.925 0.000 0.981 291 T CA -0.958 60.743 62.100 -0.664 0.000 0.965 291 T CB 0.463 69.096 68.868 -0.392 0.000 0.927 291 T HN 0.602 nan 8.240 nan 0.000 0.448 292 K N 1.909 122.049 120.400 -0.434 0.000 2.440 292 K HA 0.288 4.608 4.320 -0.001 0.000 0.270 292 K C -0.330 176.211 176.600 -0.098 0.000 0.980 292 K CA -0.662 55.548 56.287 -0.127 0.000 0.953 292 K CB 0.270 32.817 32.500 0.078 0.000 0.925 292 K HN 0.202 nan 8.250 nan 0.000 0.497 293 V N 4.051 123.998 119.914 0.054 0.000 2.508 293 V HA 0.098 4.217 4.120 -0.001 0.000 0.281 293 V C -1.942 174.182 176.094 0.051 0.000 1.041 293 V CA -1.613 60.721 62.300 0.056 0.000 1.016 293 V CB 0.511 32.416 31.823 0.136 0.000 0.984 293 V HN 0.817 nan 8.190 nan 0.000 0.478 294 P HA 0.038 nan 4.420 nan 0.000 0.266 294 P C 0.148 177.470 177.300 0.038 0.000 1.193 294 P CA 0.281 63.395 63.100 0.024 0.000 0.770 294 P CB 0.186 31.892 31.700 0.010 0.000 0.836 295 D N -1.061 119.362 120.400 0.038 0.000 2.837 295 D HA -0.137 4.503 4.640 -0.001 0.000 0.230 295 D C 0.326 176.656 176.300 0.050 0.000 1.152 295 D CA 1.546 55.570 54.000 0.040 0.000 0.736 295 D CB -1.465 39.352 40.800 0.029 0.000 1.084 295 D HN 0.564 nan 8.370 nan 0.000 0.429 296 T N -3.845 110.750 114.554 0.069 0.000 2.773 296 T HA 0.470 4.820 4.350 -0.001 0.000 0.278 296 T C 0.280 175.046 174.700 0.110 0.000 1.011 296 T CA -0.733 61.417 62.100 0.082 0.000 1.014 296 T CB 2.094 71.023 68.868 0.103 0.000 1.293 296 T HN -0.273 nan 8.240 nan 0.000 0.554 297 D N 0.386 120.869 120.400 0.139 0.000 2.427 297 D HA 0.250 4.889 4.640 -0.001 0.000 0.224 297 D C 0.176 176.616 176.300 0.234 0.000 1.157 297 D CA -0.071 54.049 54.000 0.200 0.000 0.828 297 D CB 0.256 41.216 40.800 0.268 0.000 0.974 297 D HN 0.544 nan 8.370 nan 0.000 0.498 298 E N 0.572 120.905 120.200 0.221 0.000 2.374 298 E HA 0.377 4.727 4.350 -0.001 0.000 0.260 298 E C 0.448 177.188 176.600 0.233 0.000 1.101 298 E CA -0.307 56.257 56.400 0.272 0.000 0.907 298 E CB 1.495 31.411 29.700 0.359 0.000 1.014 298 E HN 0.206 nan 8.360 nan 0.000 0.427 299 I N -2.177 118.561 120.570 0.280 0.000 2.689 299 I HA 0.478 4.648 4.170 -0.001 0.000 0.299 299 I C -0.347 175.999 176.117 0.381 0.000 1.059 299 I CA -0.920 60.538 61.300 0.263 0.000 1.055 299 I CB 2.170 40.303 38.000 0.221 0.000 1.243 299 I HN 0.165 nan 8.210 nan 0.000 0.425 300 S N 3.617 119.467 115.700 0.249 0.000 2.632 300 S HA 0.799 5.269 4.470 -0.001 0.000 0.271 300 S C -0.597 174.194 174.600 0.318 0.000 1.260 300 S CA -0.395 57.897 58.200 0.154 0.000 1.010 300 S CB 0.956 64.159 63.200 0.005 0.000 0.965 300 S HN 0.596 nan 8.310 nan 0.000 0.534 301 F N -0.989 119.092 119.950 0.219 0.000 2.745 301 F HA 0.757 5.283 4.527 -0.001 0.000 0.316 301 F C -1.759 174.128 175.800 0.144 0.000 1.155 301 F CA -1.474 56.644 58.000 0.197 0.000 0.937 301 F CB 0.743 39.972 39.000 0.382 0.000 1.361 301 F HN 0.295 nan 8.300 nan 0.000 0.472 302 L N 1.480 122.935 121.223 0.386 0.000 2.319 302 L HA 0.511 4.851 4.340 -0.001 0.000 0.267 302 L C -0.250 176.786 176.870 0.275 0.000 1.011 302 L CA -1.280 53.694 54.840 0.224 0.000 0.818 302 L CB 1.958 44.083 42.059 0.109 0.000 1.316 302 L HN 0.746 nan 8.230 nan 0.000 0.432 303 K N 0.652 121.166 120.400 0.189 0.000 2.489 303 K HA 0.214 4.534 4.320 -0.001 0.000 0.278 303 K C 0.915 177.575 176.600 0.100 0.000 1.000 303 K CA 1.172 57.556 56.287 0.162 0.000 1.012 303 K CB 0.261 32.823 32.500 0.104 0.000 0.903 303 K HN 0.804 nan 8.250 nan 0.000 0.485 304 G N 2.878 111.726 108.800 0.080 0.000 2.234 304 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.235 304 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.235 304 G C -0.045 174.829 174.900 -0.042 0.000 0.997 304 G CA 0.197 45.308 45.100 0.020 0.000 0.623 304 G HN 0.730 nan 8.290 nan 0.000 0.514 308 I N 2.996 123.550 120.570 -0.026 0.000 2.354 308 I HA 0.377 4.547 4.170 -0.001 0.000 0.292 308 I C -0.298 175.631 176.117 -0.315 0.000 0.989 308 I CA -0.898 60.330 61.300 -0.120 0.000 1.188 308 I CB 1.493 39.441 38.000 -0.086 0.000 1.342 308 I HN 0.260 nan 8.210 nan 0.000 0.457 309 V N 7.140 126.933 119.914 -0.201 0.000 2.455 309 V HA 0.128 4.248 4.120 -0.001 0.000 0.273 309 V C 1.235 177.251 176.094 -0.130 0.000 1.045 309 V CA -0.265 61.917 62.300 -0.196 0.000 0.976 309 V CB 0.403 32.180 31.823 -0.077 0.000 0.993 309 V HN 0.635 nan 8.190 nan 0.000 0.475 310 H N 2.540 121.663 119.070 0.087 0.000 2.451 310 H HA 0.290 4.845 4.556 -0.001 0.000 0.294 310 H C 0.356 175.780 175.328 0.161 0.000 1.028 310 H CA 0.395 56.528 56.048 0.142 0.000 1.349 310 H CB 0.581 30.486 29.762 0.237 0.000 1.444 310 H HN 0.549 nan 8.280 nan 0.000 0.538 311 N N 0.891 119.766 118.700 0.292 0.000 2.324 311 N HA 0.031 4.771 4.740 -0.001 0.000 0.285 311 N C 0.225 175.824 175.510 0.150 0.000 1.076 311 N CA -0.267 52.903 53.050 0.200 0.000 0.864 311 N CB 2.952 41.558 38.487 0.199 0.000 1.632 311 N HN 0.011 nan 8.380 nan 0.000 0.478 312 E N 1.449 121.706 120.200 0.095 0.000 2.152 312 E HA 0.084 4.434 4.350 -0.001 0.000 0.192 312 E C 0.844 177.503 176.600 0.098 0.000 0.983 312 E CA 0.481 56.926 56.400 0.074 0.000 0.818 312 E CB 0.283 30.012 29.700 0.049 0.000 0.758 312 E HN 0.541 nan 8.360 nan 0.000 0.467 313 L N -0.701 120.576 121.223 0.091 0.000 7.336 313 L HA -0.281 4.059 4.340 -0.001 0.000 0.172 313 L C 0.574 177.505 176.870 0.102 0.000 1.169 313 L CA 0.597 55.491 54.840 0.089 0.000 1.369 313 L CB -1.010 41.132 42.059 0.139 0.000 2.701 313 L HN 0.136 nan 8.230 nan 0.000 1.115 314 E N 0.740 121.024 120.200 0.140 0.000 2.392 314 E HA 0.154 4.503 4.350 -0.001 0.000 0.259 314 E C -0.780 175.932 176.600 0.187 0.000 1.108 314 E CA -0.214 56.280 56.400 0.157 0.000 0.916 314 E CB 0.536 30.352 29.700 0.192 0.000 0.989 314 E HN 0.299 nan 8.360 nan 0.000 0.432 315 D N 1.759 122.225 120.400 0.110 0.000 2.458 315 D HA 0.288 4.927 4.640 -0.001 0.000 0.243 315 D C 0.809 177.114 176.300 0.008 0.000 1.146 315 D CA 1.646 55.674 54.000 0.047 0.000 0.877 315 D CB 0.911 41.721 40.800 0.015 0.000 1.176 315 D HN 0.671 nan 8.370 nan 0.000 0.461 316 G N 1.368 110.105 108.800 -0.104 0.000 2.253 316 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.209 316 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.209 316 G C -0.223 174.323 174.900 -0.589 0.000 0.997 316 G CA -0.300 44.573 45.100 -0.378 0.000 0.640 316 G HN 0.464 nan 8.290 nan 0.000 0.496 320 V N 1.505 121.188 119.914 -0.385 0.000 3.165 320 V HA 0.849 4.969 4.120 -0.001 0.000 0.309 320 V C -0.988 174.868 176.094 -0.395 0.000 1.267 320 V CA -0.751 61.264 62.300 -0.476 0.000 1.067 320 V CB 1.815 33.448 31.823 -0.316 0.000 1.082 320 V HN 0.350 nan 8.190 nan 0.000 0.451 321 T N 2.683 117.070 114.554 -0.278 0.000 2.840 321 T HA 0.426 4.775 4.350 -0.001 0.000 0.287 321 T C -0.627 174.089 174.700 0.027 0.000 0.991 321 T CA -0.223 61.858 62.100 -0.032 0.000 0.964 321 T CB 0.813 69.750 68.868 0.115 0.000 0.954 321 T HN 0.912 nan 8.240 nan 0.000 0.438 322 N N 3.767 122.492 118.700 0.042 0.000 2.411 322 N HA 0.151 4.891 4.740 -0.001 0.000 0.259 322 N C 1.126 176.542 175.510 -0.157 0.000 1.103 322 N CA -0.230 52.733 53.050 -0.145 0.000 0.954 322 N CB 0.633 39.067 38.487 -0.088 0.000 1.085 322 N HN 0.579 nan 8.380 nan 0.000 0.485 323 L N 3.176 124.271 121.223 -0.214 0.000 2.191 323 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 323 L C 2.486 179.288 176.870 -0.114 0.000 1.103 323 L CA 0.863 55.624 54.840 -0.131 0.000 0.769 323 L CB -0.194 41.790 42.059 -0.125 0.000 0.908 323 L HN 0.587 nan 8.230 nan 0.000 0.438 324 R N 0.294 120.704 120.500 -0.151 0.000 2.062 324 R HA -0.140 4.200 4.340 -0.001 0.000 0.229 324 R C 2.256 178.519 176.300 -0.061 0.000 1.128 324 R CA 1.955 57.995 56.100 -0.100 0.000 0.960 324 R CB -0.155 30.079 30.300 -0.110 0.000 0.855 324 R HN 0.411 nan 8.270 nan 0.000 0.432 325 T N -3.081 111.439 114.554 -0.056 0.000 3.065 325 T HA 0.051 4.400 4.350 -0.001 0.000 0.252 325 T C 0.454 175.146 174.700 -0.013 0.000 1.099 325 T CA 0.585 62.673 62.100 -0.020 0.000 1.063 325 T CB 0.114 68.985 68.868 0.005 0.000 0.948 325 T HN 0.389 nan 8.240 nan 0.000 0.506 326 D N 1.048 121.434 120.400 -0.024 0.000 3.012 326 D HA -0.146 4.494 4.640 -0.001 0.000 0.222 326 D C -0.581 175.719 176.300 0.000 0.000 1.167 326 D CA 0.715 54.709 54.000 -0.011 0.000 0.854 326 D CB -1.422 39.375 40.800 -0.005 0.000 1.107 326 D HN 0.758 nan 8.370 nan 0.000 0.421 327 E N 0.544 120.745 120.200 0.002 0.000 2.249 327 E HA 0.272 4.622 4.350 -0.001 0.000 0.280 327 E C 0.113 176.695 176.600 -0.029 0.000 1.016 327 E CA -0.518 55.883 56.400 0.003 0.000 0.830 327 E CB 1.341 31.057 29.700 0.027 0.000 1.081 327 E HN 0.250 nan 8.360 nan 0.000 0.395 328 Q N 1.836 121.590 119.800 -0.077 0.000 2.257 328 Q HA 0.558 4.897 4.340 -0.001 0.000 0.255 328 Q C -0.561 175.180 176.000 -0.431 0.000 0.920 328 Q CA -0.398 55.265 55.803 -0.234 0.000 0.927 328 Q CB 1.226 29.858 28.738 -0.177 0.000 1.229 328 Q HN 0.716 nan 8.270 nan 0.000 0.433 329 G N 2.058 110.411 108.800 -0.744 0.000 2.428 329 G HA2 0.306 4.266 3.960 -0.001 0.000 0.304 329 G HA3 0.306 4.266 3.960 -0.001 0.000 0.304 329 G C -2.287 172.321 174.900 -0.487 0.000 1.303 329 G CA -0.881 43.816 45.100 -0.671 0.000 0.825 329 G HN 0.584 nan 8.290 nan 0.000 0.484 330 L N 0.990 122.246 121.223 0.056 0.000 2.312 330 L HA 0.847 5.187 4.340 -0.001 0.000 0.281 330 L C 0.189 177.189 176.870 0.217 0.000 1.070 330 L CA -0.751 54.261 54.840 0.287 0.000 0.805 330 L CB 0.871 43.175 42.059 0.407 0.000 1.174 330 L HN 0.654 nan 8.230 nan 0.000 0.434 331 I N 1.991 122.650 120.570 0.148 0.000 3.042 331 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 331 I C -1.029 175.079 176.117 -0.015 0.000 1.117 331 I CA -1.217 60.105 61.300 0.037 0.000 1.003 331 I CB 2.128 39.963 38.000 -0.275 0.000 1.228 331 I HN 0.190 nan 8.210 nan 0.000 0.443 332 V N 3.094 122.865 119.914 -0.239 0.000 2.455 332 V HA 0.061 4.181 4.120 -0.001 0.000 0.273 332 V C 1.376 177.298 176.094 -0.286 0.000 1.045 332 V CA 0.185 62.254 62.300 -0.385 0.000 0.976 332 V CB 0.696 32.187 31.823 -0.554 0.000 0.993 332 V HN 0.998 nan 8.190 nan 0.000 0.475 333 E N 3.467 123.505 120.200 -0.270 0.000 2.153 333 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 333 E C 1.473 177.970 176.600 -0.171 0.000 0.988 333 E CA 1.733 58.011 56.400 -0.203 0.000 0.811 333 E CB 0.179 29.787 29.700 -0.154 0.000 0.746 333 E HN 1.012 nan 8.360 nan 0.000 0.466 334 D N -0.336 119.958 120.400 -0.177 0.000 2.371 334 D HA -0.142 4.498 4.640 -0.001 0.000 0.221 334 D C 1.480 177.738 176.300 -0.071 0.000 0.986 334 D CA 0.562 54.491 54.000 -0.118 0.000 0.899 334 D CB -0.124 40.604 40.800 -0.120 0.000 0.902 334 D HN 0.312 nan 8.370 nan 0.000 0.530 335 L N 0.363 121.549 121.223 -0.062 0.000 2.628 335 L HA 0.248 4.588 4.340 -0.001 0.000 0.229 335 L C 0.221 177.109 176.870 0.030 0.000 1.137 335 L CA -0.404 54.461 54.840 0.042 0.000 0.909 335 L CB 0.265 42.433 42.059 0.183 0.000 1.137 335 L HN 0.092 nan 8.230 nan 0.000 0.470 336 V N -2.738 117.133 119.914 -0.073 0.000 2.914 336 V HA 0.669 4.789 4.120 -0.001 0.000 0.314 336 V C -0.751 175.309 176.094 -0.057 0.000 1.084 336 V CA -0.719 61.529 62.300 -0.088 0.000 0.963 336 V CB 2.115 33.794 31.823 -0.240 0.000 1.025 336 V HN 0.285 nan 8.190 nan 0.000 0.432 337 E N 0.917 121.101 120.200 -0.026 0.000 2.336 337 E HA 0.591 4.940 4.350 -0.001 0.000 0.267 337 E C -1.174 175.417 176.600 -0.015 0.000 0.906 337 E CA -0.981 55.407 56.400 -0.019 0.000 0.781 337 E CB 2.073 31.771 29.700 -0.004 0.000 1.261 337 E HN 0.637 nan 8.360 nan 0.000 0.436 338 E N 0.790 120.981 120.200 -0.015 0.000 2.404 338 E HA 0.214 4.563 4.350 -0.001 0.000 0.261 338 E C -0.233 176.364 176.600 -0.005 0.000 1.074 338 E CA -0.281 56.112 56.400 -0.011 0.000 0.917 338 E CB 1.458 31.151 29.700 -0.011 0.000 0.965 338 E HN 0.328 nan 8.360 nan 0.000 0.433 339 V N 0.378 120.290 119.914 -0.003 0.000 2.881 339 V HA 0.867 4.987 4.120 -0.001 0.000 0.316 339 V C 0.604 176.696 176.094 -0.003 0.000 1.070 339 V CA -0.168 62.131 62.300 -0.002 0.000 0.976 339 V CB 1.947 33.769 31.823 -0.002 0.000 1.038 339 V HN 0.844 nan 8.190 nan 0.000 0.446 340 G N 0.000 108.798 108.800 -0.003 0.000 5.446 340 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 340 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 340 G CA 0.000 nan 45.100 nan 0.000 0.502 340 G HN 0.000 nan 8.290 nan 0.000 0.925