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 2j06_1_A DATA FIRST_RESID 281 DATA SEQUENCE RRRVRAILPY TKVPDTDEIS FLKGDXFIVH NELEDGWXWV TNLRTDEQGL DATA SEQUENCE IVEDLVEEVG R 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 0.000 176.311 176.300 0.019 0.000 0.893 281 R CA 0.000 56.120 56.100 0.034 0.000 0.921 281 R CB 0.000 30.326 30.300 0.043 0.000 0.687 282 R N 0.969 121.472 120.500 0.006 0.000 2.902 282 R HA 0.599 4.938 4.340 -0.002 0.000 0.258 282 R C -0.727 175.562 176.300 -0.017 0.000 1.071 282 R CA -0.872 55.225 56.100 -0.005 0.000 1.024 282 R CB 1.683 31.978 30.300 -0.007 0.000 1.184 282 R HN 0.476 nan 8.270 nan 0.000 0.492 283 R N 1.216 121.708 120.500 -0.013 0.000 2.460 283 R HA 0.476 4.815 4.340 -0.002 0.000 0.303 283 R C -0.796 175.503 176.300 -0.002 0.000 0.968 283 R CA -0.687 55.407 56.100 -0.009 0.000 0.889 283 R CB 1.725 32.017 30.300 -0.013 0.000 1.123 283 R HN 0.625 nan 8.270 nan 0.000 0.455 284 V N 0.673 120.603 119.914 0.028 0.000 3.074 284 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 284 V C -0.990 175.165 176.094 0.102 0.000 1.117 284 V CA -1.192 61.127 62.300 0.031 0.000 1.014 284 V CB 1.907 33.716 31.823 -0.024 0.000 1.057 284 V HN 0.901 nan 8.190 nan 0.000 0.438 285 R N 1.567 122.107 120.500 0.067 0.000 2.621 285 R HA 0.803 5.142 4.340 -0.002 0.000 0.292 285 R C -0.250 176.104 176.300 0.091 0.000 0.969 285 R CA -0.167 55.976 56.100 0.071 0.000 0.887 285 R CB 1.937 32.244 30.300 0.012 0.000 1.180 285 R HN 1.328 nan 8.270 nan 0.000 0.450 286 A N 4.776 127.690 122.820 0.156 0.000 2.450 286 A HA 0.202 4.521 4.320 -0.002 0.000 0.255 286 A C 1.141 178.801 177.584 0.128 0.000 1.096 286 A CA -0.363 51.773 52.037 0.166 0.000 0.778 286 A CB -0.170 19.011 19.000 0.301 0.000 1.031 286 A HN 0.897 nan 8.150 nan 0.000 0.494 287 I N -0.352 120.286 120.570 0.112 0.000 3.645 287 I HA 0.410 4.579 4.170 -0.002 0.000 0.300 287 I C -0.149 176.028 176.117 0.101 0.000 1.260 287 I CA 0.235 61.582 61.300 0.079 0.000 1.365 287 I CB -0.162 37.862 38.000 0.041 0.000 1.077 287 I HN 0.386 nan 8.210 nan 0.000 0.439 288 L N 1.198 122.520 121.223 0.164 0.000 2.469 288 L HA 0.588 4.927 4.340 -0.002 0.000 0.256 288 L C -2.697 174.310 176.870 0.228 0.000 1.006 288 L CA -1.869 53.060 54.840 0.149 0.000 0.832 288 L CB 2.739 44.858 42.059 0.100 0.000 1.421 288 L HN -0.203 nan 8.230 nan 0.000 0.410 289 P HA 0.252 nan 4.420 nan 0.000 0.278 289 P C -1.915 175.293 177.300 -0.154 0.000 1.266 289 P CA -0.277 62.831 63.100 0.013 0.000 0.807 289 P CB 1.492 33.189 31.700 -0.005 0.000 1.094 290 Y N -1.132 118.783 120.300 -0.641 0.000 2.480 290 Y HA 0.331 4.880 4.550 -0.002 0.000 0.329 290 Y C -1.361 174.259 175.900 -0.468 0.000 1.127 290 Y CA -0.279 57.434 58.100 -0.645 0.000 1.037 290 Y CB 1.422 39.259 38.460 -1.038 0.000 1.320 290 Y HN 0.199 nan 8.280 nan 0.000 0.446 291 T N 6.420 120.369 114.554 -1.009 0.000 2.770 291 T HA 0.348 4.697 4.350 -0.002 0.000 0.283 291 T C -0.731 173.409 174.700 -0.934 0.000 0.988 291 T CA -0.971 60.715 62.100 -0.691 0.000 0.957 291 T CB 0.571 69.201 68.868 -0.397 0.000 0.930 291 T HN 0.603 nan 8.240 nan 0.000 0.443 292 K N 1.880 122.010 120.400 -0.449 0.000 2.380 292 K HA 0.344 4.663 4.320 -0.002 0.000 0.267 292 K C -0.305 176.236 176.600 -0.099 0.000 0.990 292 K CA -0.721 55.482 56.287 -0.140 0.000 0.946 292 K CB 0.300 32.841 32.500 0.068 0.000 0.937 292 K HN 0.208 nan 8.250 nan 0.000 0.491 293 V N 3.900 123.834 119.914 0.033 0.000 2.521 293 V HA 0.076 4.195 4.120 -0.002 0.000 0.286 293 V C -1.959 174.148 176.094 0.021 0.000 1.034 293 V CA -1.504 60.812 62.300 0.028 0.000 1.045 293 V CB 0.396 32.265 31.823 0.077 0.000 0.974 293 V HN 0.815 nan 8.190 nan 0.000 0.480 294 P HA 0.014 nan 4.420 nan 0.000 0.265 294 P C 0.089 177.400 177.300 0.018 0.000 1.187 294 P CA 0.373 63.476 63.100 0.005 0.000 0.766 294 P CB 0.161 31.859 31.700 -0.003 0.000 0.820 295 D N -0.729 119.685 120.400 0.023 0.000 2.772 295 D HA -0.131 4.508 4.640 -0.002 0.000 0.233 295 D C 0.253 176.574 176.300 0.035 0.000 1.143 295 D CA 1.470 55.486 54.000 0.027 0.000 0.700 295 D CB -1.504 39.308 40.800 0.019 0.000 1.076 295 D HN 0.540 nan 8.370 nan 0.000 0.430 296 T N -4.120 110.462 114.554 0.047 0.000 2.773 296 T HA 0.427 4.776 4.350 -0.002 0.000 0.278 296 T C 0.533 175.283 174.700 0.083 0.000 1.011 296 T CA -0.766 61.366 62.100 0.054 0.000 1.014 296 T CB 2.095 70.993 68.868 0.050 0.000 1.293 296 T HN -0.264 nan 8.240 nan 0.000 0.554 297 D N 0.375 120.836 120.400 0.103 0.000 2.328 297 D HA 0.152 4.791 4.640 -0.002 0.000 0.221 297 D C 0.269 176.654 176.300 0.141 0.000 1.072 297 D CA 0.158 54.256 54.000 0.163 0.000 0.850 297 D CB 0.360 41.333 40.800 0.287 0.000 0.922 297 D HN 0.580 nan 8.370 nan 0.000 0.516 298 E N 0.677 120.966 120.200 0.149 0.000 2.392 298 E HA 0.329 4.678 4.350 -0.002 0.000 0.259 298 E C 0.498 177.224 176.600 0.210 0.000 1.108 298 E CA -0.140 56.403 56.400 0.239 0.000 0.916 298 E CB 1.384 31.306 29.700 0.370 0.000 0.989 298 E HN 0.184 nan 8.360 nan 0.000 0.432 299 I N -2.393 118.341 120.570 0.273 0.000 2.740 299 I HA 0.489 4.658 4.170 -0.002 0.000 0.303 299 I C -0.344 175.990 176.117 0.363 0.000 1.044 299 I CA -0.993 60.456 61.300 0.249 0.000 1.064 299 I CB 2.149 40.274 38.000 0.209 0.000 1.249 299 I HN 0.173 nan 8.210 nan 0.000 0.433 300 S N 3.015 118.854 115.700 0.232 0.000 2.646 300 S HA 0.825 5.294 4.470 -0.002 0.000 0.276 300 S C -0.648 174.132 174.600 0.300 0.000 1.222 300 S CA -0.412 57.859 58.200 0.118 0.000 1.014 300 S CB 1.057 64.249 63.200 -0.014 0.000 0.991 300 S HN 0.594 nan 8.310 nan 0.000 0.533 301 F N -1.023 119.037 119.950 0.183 0.000 2.741 301 F HA 0.732 5.257 4.527 -0.003 0.000 0.313 301 F C -1.887 173.987 175.800 0.122 0.000 1.153 301 F CA -1.439 56.665 58.000 0.172 0.000 0.931 301 F CB 0.660 39.874 39.000 0.357 0.000 1.335 301 F HN 0.319 nan 8.300 nan 0.000 0.460 302 L N 1.606 123.041 121.223 0.355 0.000 2.319 302 L HA 0.516 4.855 4.340 -0.002 0.000 0.267 302 L C -0.223 176.798 176.870 0.251 0.000 1.011 302 L CA -1.314 53.649 54.840 0.204 0.000 0.818 302 L CB 2.015 44.131 42.059 0.094 0.000 1.316 302 L HN 0.788 nan 8.230 nan 0.000 0.432 303 K N 0.694 121.198 120.400 0.173 0.000 2.484 303 K HA 0.198 4.518 4.320 -0.002 0.000 0.280 303 K C 0.895 177.545 176.600 0.085 0.000 1.013 303 K CA 1.188 57.562 56.287 0.145 0.000 1.029 303 K CB 0.227 32.781 32.500 0.091 0.000 0.902 303 K HN 0.799 nan 8.250 nan 0.000 0.481 304 G N 2.892 111.731 108.800 0.064 0.000 2.234 304 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.235 304 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.235 304 G C -0.061 174.804 174.900 -0.059 0.000 0.997 304 G CA 0.173 45.276 45.100 0.006 0.000 0.623 304 G HN 0.732 nan 8.290 nan 0.000 0.514 308 I N 3.106 123.665 120.570 -0.017 0.000 2.354 308 I HA 0.392 4.561 4.170 -0.002 0.000 0.292 308 I C -0.332 175.592 176.117 -0.322 0.000 0.989 308 I CA -0.867 60.357 61.300 -0.126 0.000 1.188 308 I CB 1.467 39.406 38.000 -0.102 0.000 1.342 308 I HN 0.256 nan 8.210 nan 0.000 0.457 309 V N 7.224 127.008 119.914 -0.215 0.000 2.461 309 V HA 0.160 4.279 4.120 -0.002 0.000 0.275 309 V C 1.159 177.156 176.094 -0.161 0.000 1.047 309 V CA -0.268 61.906 62.300 -0.210 0.000 0.955 309 V CB 0.677 32.447 31.823 -0.088 0.000 0.988 309 V HN 0.646 nan 8.190 nan 0.000 0.471 310 H N 3.034 122.173 119.070 0.115 0.000 2.406 310 H HA 0.256 4.812 4.556 -0.001 0.000 0.304 310 H C 0.209 175.626 175.328 0.148 0.000 1.042 310 H CA 0.487 56.632 56.048 0.162 0.000 1.360 310 H CB 0.514 30.454 29.762 0.297 0.000 1.448 310 H HN 0.598 nan 8.280 nan 0.000 0.553 311 N N 0.443 119.319 118.700 0.293 0.000 2.235 311 N HA 0.203 4.942 4.740 -0.002 0.000 0.293 311 N C -1.175 174.424 175.510 0.149 0.000 1.083 311 N CA -0.480 52.688 53.050 0.196 0.000 0.801 311 N CB 2.583 41.188 38.487 0.196 0.000 1.559 311 N HN 0.028 nan 8.380 nan 0.000 0.472 312 E N 1.563 121.821 120.200 0.096 0.000 2.092 312 E HA 0.318 4.667 4.350 -0.002 0.000 0.271 312 E C -0.712 175.937 176.600 0.082 0.000 0.919 312 E CA -0.490 55.953 56.400 0.072 0.000 0.760 312 E CB 1.235 30.958 29.700 0.038 0.000 1.106 312 E HN 0.328 nan 8.360 nan 0.000 0.408 313 L N 3.252 124.542 121.223 0.111 0.000 2.292 313 L HA 0.185 4.524 4.340 -0.002 0.000 0.284 313 L C 1.425 178.353 176.870 0.098 0.000 1.065 313 L CA -0.299 54.607 54.840 0.110 0.000 0.806 313 L CB 0.798 42.949 42.059 0.153 0.000 1.175 313 L HN 0.557 nan 8.230 nan 0.000 0.431 314 E N 1.485 121.727 120.200 0.069 0.000 2.393 314 E HA -0.206 4.143 4.350 -0.002 0.000 0.201 314 E C 0.515 177.160 176.600 0.075 0.000 1.025 314 E CA 1.053 57.487 56.400 0.057 0.000 0.856 314 E CB 0.011 29.734 29.700 0.039 0.000 0.771 314 E HN 0.697 nan 8.360 nan 0.000 0.526 315 D N -0.616 119.854 120.400 0.116 0.000 2.319 315 D HA 0.016 4.655 4.640 -0.002 0.000 0.230 315 D C 1.288 177.728 176.300 0.233 0.000 1.094 315 D CA 0.641 54.737 54.000 0.160 0.000 0.856 315 D CB 0.269 41.168 40.800 0.164 0.000 0.915 315 D HN 0.204 nan 8.370 nan 0.000 0.517 316 G N -0.458 108.429 108.800 0.145 0.000 2.241 316 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 316 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 316 G C -0.085 174.803 174.900 -0.020 0.000 0.998 316 G CA 0.076 45.200 45.100 0.039 0.000 0.621 316 G HN 0.264 nan 8.290 nan 0.000 0.519 320 V N 1.471 121.182 119.914 -0.339 0.000 3.165 320 V HA 0.862 4.981 4.120 -0.002 0.000 0.309 320 V C -0.922 175.028 176.094 -0.239 0.000 1.267 320 V CA -0.782 61.323 62.300 -0.326 0.000 1.067 320 V CB 1.801 33.454 31.823 -0.285 0.000 1.082 320 V HN 0.360 nan 8.190 nan 0.000 0.451 321 T N 2.666 117.141 114.554 -0.132 0.000 2.812 321 T HA 0.432 4.781 4.350 -0.002 0.000 0.282 321 T C -0.603 174.145 174.700 0.081 0.000 0.990 321 T CA -0.235 61.891 62.100 0.045 0.000 0.960 321 T CB 0.901 69.874 68.868 0.175 0.000 0.948 321 T HN 0.905 nan 8.240 nan 0.000 0.438 322 N N 3.474 122.222 118.700 0.081 0.000 2.411 322 N HA 0.161 4.900 4.740 -0.002 0.000 0.259 322 N C 1.014 176.443 175.510 -0.134 0.000 1.103 322 N CA -0.278 52.709 53.050 -0.104 0.000 0.954 322 N CB 0.693 39.152 38.487 -0.046 0.000 1.085 322 N HN 0.576 nan 8.380 nan 0.000 0.485 323 L N 3.089 124.189 121.223 -0.206 0.000 2.275 323 L HA -0.037 4.302 4.340 -0.002 0.000 0.215 323 L C 2.412 179.215 176.870 -0.111 0.000 1.119 323 L CA 0.631 55.396 54.840 -0.125 0.000 0.790 323 L CB -0.141 41.844 42.059 -0.124 0.000 0.919 323 L HN 0.574 nan 8.230 nan 0.000 0.443 324 R N 0.297 120.708 120.500 -0.149 0.000 2.062 324 R HA -0.115 4.224 4.340 -0.002 0.000 0.226 324 R C 2.268 178.535 176.300 -0.054 0.000 1.125 324 R CA 1.832 57.874 56.100 -0.097 0.000 0.966 324 R CB -0.061 30.174 30.300 -0.108 0.000 0.861 324 R HN 0.367 nan 8.270 nan 0.000 0.433 325 T N -2.976 111.551 114.554 -0.046 0.000 3.037 325 T HA 0.110 4.459 4.350 -0.002 0.000 0.251 325 T C 0.433 175.134 174.700 0.002 0.000 1.079 325 T CA 0.399 62.493 62.100 -0.009 0.000 1.067 325 T CB 0.247 69.125 68.868 0.016 0.000 0.948 325 T HN 0.287 nan 8.240 nan 0.000 0.496 326 D N 1.139 121.536 120.400 -0.005 0.000 3.077 326 D HA -0.116 4.523 4.640 -0.002 0.000 0.212 326 D C -0.423 175.894 176.300 0.029 0.000 1.125 326 D CA 0.829 54.837 54.000 0.014 0.000 0.970 326 D CB -1.143 39.667 40.800 0.016 0.000 1.110 326 D HN 0.696 nan 8.370 nan 0.000 0.419 327 E N 0.578 120.796 120.200 0.031 0.000 2.301 327 E HA 0.306 4.655 4.350 -0.002 0.000 0.275 327 E C 0.333 176.938 176.600 0.008 0.000 1.030 327 E CA -0.118 56.302 56.400 0.033 0.000 0.852 327 E CB 1.417 31.146 29.700 0.049 0.000 1.060 327 E HN 0.151 nan 8.360 nan 0.000 0.401 328 Q N 1.339 121.118 119.800 -0.035 0.000 2.312 328 Q HA 0.575 4.914 4.340 -0.002 0.000 0.263 328 Q C -0.622 175.090 176.000 -0.480 0.000 0.995 328 Q CA -0.453 55.237 55.803 -0.187 0.000 0.853 328 Q CB 1.518 30.243 28.738 -0.022 0.000 1.300 328 Q HN 0.713 nan 8.270 nan 0.000 0.448 329 G N 2.034 110.275 108.800 -0.931 0.000 2.341 329 G HA2 0.231 4.190 3.960 -0.002 0.000 0.299 329 G HA3 0.231 4.190 3.960 -0.002 0.000 0.299 329 G C -1.802 172.666 174.900 -0.721 0.000 1.274 329 G CA -0.950 43.524 45.100 -1.043 0.000 0.853 329 G HN 0.554 nan 8.290 nan 0.000 0.493 330 L N 1.074 122.204 121.223 -0.154 0.000 2.312 330 L HA 0.754 5.093 4.340 -0.002 0.000 0.281 330 L C 0.277 177.334 176.870 0.312 0.000 1.070 330 L CA -0.734 54.219 54.840 0.189 0.000 0.805 330 L CB 1.266 43.508 42.059 0.304 0.000 1.174 330 L HN 0.682 nan 8.230 nan 0.000 0.434 331 I N 0.575 121.285 120.570 0.233 0.000 2.994 331 I HA 0.636 4.805 4.170 -0.002 0.000 0.306 331 I C -0.481 175.412 176.117 -0.373 0.000 1.195 331 I CA -1.162 60.110 61.300 -0.047 0.000 1.001 331 I CB 2.301 40.035 38.000 -0.442 0.000 1.244 331 I HN 0.305 nan 8.210 nan 0.000 0.437 332 V N 1.116 120.529 119.914 -0.835 0.000 2.465 332 V HA 0.390 4.509 4.120 -0.002 0.000 0.279 332 V C 1.001 176.755 176.094 -0.566 0.000 1.045 332 V CA -0.103 61.569 62.300 -1.048 0.000 0.938 332 V CB 1.344 32.417 31.823 -1.249 0.000 0.986 332 V HN 1.088 nan 8.190 nan 0.000 0.467 333 E N 2.115 122.053 120.200 -0.436 0.000 2.265 333 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 333 E C 1.185 177.645 176.600 -0.234 0.000 0.996 333 E CA 1.559 57.788 56.400 -0.285 0.000 0.832 333 E CB 0.195 29.779 29.700 -0.194 0.000 0.756 333 E HN 0.913 nan 8.360 nan 0.000 0.491 334 D N 0.062 120.308 120.400 -0.256 0.000 2.348 334 D HA -0.090 4.549 4.640 -0.002 0.000 0.216 334 D C 1.301 177.520 176.300 -0.134 0.000 0.970 334 D CA 0.661 54.556 54.000 -0.175 0.000 0.889 334 D CB 0.244 40.939 40.800 -0.176 0.000 0.912 334 D HN 0.344 nan 8.370 nan 0.000 0.524 335 L N 0.667 121.798 121.223 -0.153 0.000 2.667 335 L HA 0.141 4.480 4.340 -0.002 0.000 0.232 335 L C 0.494 177.341 176.870 -0.039 0.000 1.138 335 L CA -0.195 54.622 54.840 -0.039 0.000 0.921 335 L CB 0.577 42.686 42.059 0.084 0.000 1.180 335 L HN -0.165 nan 8.230 nan 0.000 0.487 336 V N -2.933 116.910 119.914 -0.119 0.000 3.102 336 V HA 0.694 4.813 4.120 -0.002 0.000 0.312 336 V C -0.837 175.215 176.094 -0.071 0.000 1.135 336 V CA -0.719 61.517 62.300 -0.106 0.000 1.022 336 V CB 2.195 33.890 31.823 -0.214 0.000 1.056 336 V HN 0.274 nan 8.190 nan 0.000 0.436 337 E N 0.111 120.287 120.200 -0.041 0.000 2.369 337 E HA 0.578 4.927 4.350 -0.002 0.000 0.270 337 E C -1.246 175.338 176.600 -0.026 0.000 0.909 337 E CA -0.973 55.408 56.400 -0.031 0.000 0.775 337 E CB 2.146 31.837 29.700 -0.015 0.000 1.270 337 E HN 0.639 nan 8.360 nan 0.000 0.445 338 E N 0.649 120.834 120.200 -0.025 0.000 2.390 338 E HA 0.271 4.620 4.350 -0.002 0.000 0.261 338 E C -0.436 176.156 176.600 -0.013 0.000 1.076 338 E CA -0.397 55.991 56.400 -0.020 0.000 0.905 338 E CB 1.621 31.310 29.700 -0.020 0.000 0.984 338 E HN 0.322 nan 8.360 nan 0.000 0.427 339 V N 0.126 120.033 119.914 -0.011 0.000 2.628 339 V HA 0.488 4.607 4.120 -0.002 0.000 0.306 339 V C 0.643 176.732 176.094 -0.009 0.000 1.045 339 V CA -0.296 61.998 62.300 -0.010 0.000 0.905 339 V CB 1.556 33.373 31.823 -0.010 0.000 0.997 339 V HN 0.877 nan 8.190 nan 0.000 0.436 340 G N 2.735 111.530 108.800 -0.009 0.000 2.359 340 G HA2 0.229 4.188 3.960 -0.002 0.000 0.298 340 G HA3 0.229 4.188 3.960 -0.002 0.000 0.298 340 G C 0.004 174.900 174.900 -0.007 0.000 1.030 340 G CA 1.404 46.500 45.100 -0.007 0.000 1.149 340 G HN 1.664 nan 8.290 nan 0.000 0.512 341 R N 0.000 120.496 120.500 -0.007 0.000 2.786 341 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 341 R CA 0.000 nan 56.100 nan 0.000 0.921 341 R CB 0.000 nan 30.300 nan 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535