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_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 0.000 176.292 176.300 -0.013 0.000 0.893 281 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 281 R CB 0.000 30.302 30.300 0.003 0.000 0.687 282 R N 0.507 120.999 120.500 -0.013 0.000 4.111 282 R HA -0.038 4.302 4.340 -0.001 0.000 0.086 282 R C -0.826 175.462 176.300 -0.021 0.000 0.265 282 R CA -0.163 55.930 56.100 -0.012 0.000 0.570 282 R CB -0.337 29.957 30.300 -0.010 0.000 0.984 282 R HN 0.582 nan 8.270 nan 0.000 0.563 283 R N 1.818 122.308 120.500 -0.018 0.000 2.437 283 R HA 0.554 4.894 4.340 -0.001 0.000 0.310 283 R C -0.752 175.544 176.300 -0.007 0.000 0.955 283 R CA -0.492 55.599 56.100 -0.016 0.000 0.851 283 R CB 1.775 32.063 30.300 -0.021 0.000 1.161 283 R HN 0.380 nan 8.270 nan 0.000 0.446 284 V N 1.034 120.960 119.914 0.020 0.000 2.919 284 V HA 0.715 4.835 4.120 -0.001 0.000 0.316 284 V C -0.645 175.506 176.094 0.095 0.000 1.077 284 V CA -1.119 61.198 62.300 0.028 0.000 0.977 284 V CB 1.824 33.636 31.823 -0.019 0.000 1.039 284 V HN 0.848 nan 8.190 nan 0.000 0.441 285 R N 1.795 122.332 120.500 0.061 0.000 2.621 285 R HA 0.777 5.116 4.340 -0.001 0.000 0.292 285 R C -0.233 176.118 176.300 0.086 0.000 0.969 285 R CA -0.277 55.858 56.100 0.060 0.000 0.887 285 R CB 1.939 32.241 30.300 0.004 0.000 1.180 285 R HN 1.242 nan 8.270 nan 0.000 0.450 286 A N 4.811 127.718 122.820 0.145 0.000 2.488 286 A HA 0.176 4.496 4.320 -0.001 0.000 0.249 286 A C 1.175 178.843 177.584 0.139 0.000 1.083 286 A CA -0.294 51.841 52.037 0.163 0.000 0.768 286 A CB -0.229 18.947 19.000 0.293 0.000 1.017 286 A HN 0.887 nan 8.150 nan 0.000 0.496 287 I N -0.286 120.359 120.570 0.126 0.000 3.860 287 I HA 0.413 4.583 4.170 -0.001 0.000 0.319 287 I C -0.235 175.950 176.117 0.113 0.000 1.279 287 I CA 0.244 61.598 61.300 0.090 0.000 1.220 287 I CB -0.265 37.765 38.000 0.050 0.000 1.027 287 I HN 0.396 nan 8.210 nan 0.000 0.428 288 L N 0.936 122.270 121.223 0.186 0.000 2.540 288 L HA 0.556 4.896 4.340 -0.001 0.000 0.256 288 L C -2.723 174.293 176.870 0.243 0.000 1.001 288 L CA -1.845 53.095 54.840 0.167 0.000 0.843 288 L CB 2.571 44.702 42.059 0.120 0.000 1.436 288 L HN -0.222 nan 8.230 nan 0.000 0.410 289 P HA 0.225 nan 4.420 nan 0.000 0.276 289 P C -1.879 175.350 177.300 -0.117 0.000 1.261 289 P CA -0.205 62.925 63.100 0.049 0.000 0.800 289 P CB 1.322 33.031 31.700 0.015 0.000 1.066 290 Y N -1.261 118.688 120.300 -0.585 0.000 2.480 290 Y HA 0.332 4.882 4.550 -0.001 0.000 0.329 290 Y C -1.370 174.254 175.900 -0.460 0.000 1.127 290 Y CA -0.272 57.441 58.100 -0.645 0.000 1.037 290 Y CB 1.463 39.230 38.460 -1.155 0.000 1.320 290 Y HN 0.195 nan 8.280 nan 0.000 0.446 291 T N 6.504 120.427 114.554 -1.052 0.000 2.770 291 T HA 0.341 4.690 4.350 -0.001 0.000 0.283 291 T C -0.778 173.365 174.700 -0.929 0.000 0.988 291 T CA -0.983 60.697 62.100 -0.700 0.000 0.957 291 T CB 0.604 69.232 68.868 -0.400 0.000 0.930 291 T HN 0.613 nan 8.240 nan 0.000 0.443 292 K N 1.938 122.080 120.400 -0.431 0.000 2.440 292 K HA 0.321 4.640 4.320 -0.001 0.000 0.270 292 K C -0.341 176.210 176.600 -0.082 0.000 0.980 292 K CA -0.645 55.575 56.287 -0.112 0.000 0.953 292 K CB 0.289 32.833 32.500 0.075 0.000 0.925 292 K HN 0.203 nan 8.250 nan 0.000 0.497 293 V N 3.673 123.618 119.914 0.052 0.000 2.530 293 V HA 0.130 4.250 4.120 -0.001 0.000 0.282 293 V C -1.975 174.135 176.094 0.027 0.000 1.048 293 V CA -1.749 60.574 62.300 0.038 0.000 0.997 293 V CB 0.716 32.591 31.823 0.086 0.000 0.987 293 V HN 0.820 nan 8.190 nan 0.000 0.477 294 P HA 0.105 nan 4.420 nan 0.000 0.267 294 P C -0.015 177.295 177.300 0.016 0.000 1.200 294 P CA 0.237 63.342 63.100 0.009 0.000 0.772 294 P CB 0.211 31.911 31.700 -0.000 0.000 0.855 295 D N -1.256 119.155 120.400 0.018 0.000 2.870 295 D HA -0.117 4.523 4.640 -0.001 0.000 0.228 295 D C 0.073 176.384 176.300 0.018 0.000 1.147 295 D CA 1.531 55.542 54.000 0.017 0.000 0.757 295 D CB -1.735 39.071 40.800 0.010 0.000 1.091 295 D HN 0.569 nan 8.370 nan 0.000 0.429 296 T N -4.005 110.567 114.554 0.030 0.000 2.838 296 T HA 0.460 4.810 4.350 -0.001 0.000 0.292 296 T C 0.018 174.755 174.700 0.061 0.000 1.113 296 T CA -0.814 61.301 62.100 0.026 0.000 1.008 296 T CB 2.458 71.334 68.868 0.015 0.000 1.259 296 T HN -0.235 nan 8.240 nan 0.000 0.520 297 D N 0.731 121.178 120.400 0.079 0.000 2.587 297 D HA 0.202 4.841 4.640 -0.001 0.000 0.233 297 D C 0.029 176.421 176.300 0.153 0.000 1.213 297 D CA -0.032 54.059 54.000 0.151 0.000 0.827 297 D CB 0.475 41.427 40.800 0.253 0.000 1.006 297 D HN 0.552 nan 8.370 nan 0.000 0.490 298 E N 0.670 120.950 120.200 0.133 0.000 2.374 298 E HA 0.344 4.694 4.350 -0.001 0.000 0.260 298 E C 0.457 177.176 176.600 0.199 0.000 1.101 298 E CA -0.244 56.277 56.400 0.203 0.000 0.907 298 E CB 1.503 31.384 29.700 0.302 0.000 1.014 298 E HN 0.234 nan 8.360 nan 0.000 0.427 299 I N -1.921 118.799 120.570 0.251 0.000 2.603 299 I HA 0.462 4.631 4.170 -0.001 0.000 0.300 299 I C -0.257 176.085 176.117 0.375 0.000 1.017 299 I CA -0.927 60.521 61.300 0.247 0.000 1.098 299 I CB 2.080 40.204 38.000 0.207 0.000 1.279 299 I HN 0.175 nan 8.210 nan 0.000 0.437 300 S N 3.949 119.790 115.700 0.235 0.000 2.617 300 S HA 0.783 5.253 4.470 -0.001 0.000 0.269 300 S C -0.556 174.219 174.600 0.292 0.000 1.292 300 S CA -0.352 57.918 58.200 0.116 0.000 1.010 300 S CB 0.873 64.061 63.200 -0.019 0.000 0.944 300 S HN 0.605 nan 8.310 nan 0.000 0.536 301 F N -1.311 118.763 119.950 0.207 0.000 2.779 301 F HA 0.715 5.241 4.527 -0.001 0.000 0.316 301 F C -1.812 174.076 175.800 0.146 0.000 1.164 301 F CA -1.466 56.654 58.000 0.200 0.000 0.924 301 F CB 0.627 39.856 39.000 0.382 0.000 1.348 301 F HN 0.307 nan 8.300 nan 0.000 0.467 302 L N 1.535 122.992 121.223 0.389 0.000 2.322 302 L HA 0.529 4.868 4.340 -0.001 0.000 0.269 302 L C -0.139 176.905 176.870 0.289 0.000 1.012 302 L CA -1.280 53.699 54.840 0.232 0.000 0.815 302 L CB 1.906 44.033 42.059 0.114 0.000 1.295 302 L HN 0.758 nan 8.230 nan 0.000 0.438 303 K N 0.398 120.915 120.400 0.196 0.000 2.436 303 K HA 0.246 4.566 4.320 -0.001 0.000 0.275 303 K C 0.910 177.568 176.600 0.097 0.000 0.999 303 K CA 1.124 57.511 56.287 0.167 0.000 0.980 303 K CB 0.376 32.941 32.500 0.108 0.000 0.919 303 K HN 0.791 nan 8.250 nan 0.000 0.484 304 G N 2.787 111.629 108.800 0.069 0.000 2.258 304 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.233 304 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.233 304 G C 0.007 174.872 174.900 -0.058 0.000 1.006 304 G CA 0.204 45.309 45.100 0.008 0.000 0.620 304 G HN 0.731 nan 8.290 nan 0.000 0.511 308 I N 3.084 123.633 120.570 -0.035 0.000 2.354 308 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 308 I C -0.369 175.533 176.117 -0.359 0.000 0.989 308 I CA -0.904 60.305 61.300 -0.151 0.000 1.188 308 I CB 1.528 39.450 38.000 -0.129 0.000 1.342 308 I HN 0.262 nan 8.210 nan 0.000 0.457 309 V N 7.040 126.809 119.914 -0.242 0.000 2.432 309 V HA 0.169 4.289 4.120 -0.001 0.000 0.271 309 V C 1.128 177.120 176.094 -0.171 0.000 1.046 309 V CA -0.286 61.883 62.300 -0.219 0.000 0.945 309 V CB 0.598 32.368 31.823 -0.087 0.000 0.992 309 V HN 0.644 nan 8.190 nan 0.000 0.471 310 H N 2.993 122.131 119.070 0.114 0.000 2.476 310 H HA 0.264 4.820 4.556 -0.000 0.000 0.292 310 H C 0.183 175.610 175.328 0.166 0.000 1.019 310 H CA 0.415 56.564 56.048 0.168 0.000 1.330 310 H CB 0.568 30.509 29.762 0.299 0.000 1.451 310 H HN 0.596 nan 8.280 nan 0.000 0.535 311 N N 0.424 119.308 118.700 0.306 0.000 2.264 311 N HA 0.208 4.948 4.740 -0.001 0.000 0.288 311 N C -1.211 174.399 175.510 0.167 0.000 1.094 311 N CA -0.511 52.667 53.050 0.214 0.000 0.817 311 N CB 2.544 41.163 38.487 0.220 0.000 1.604 311 N HN 0.023 nan 8.380 nan 0.000 0.473 312 E N 1.618 121.885 120.200 0.112 0.000 2.129 312 E HA 0.398 4.748 4.350 -0.001 0.000 0.268 312 E C -0.541 176.118 176.600 0.098 0.000 0.900 312 E CA -0.464 55.989 56.400 0.088 0.000 0.755 312 E CB 1.474 31.203 29.700 0.048 0.000 1.117 312 E HN 0.323 nan 8.360 nan 0.000 0.410 313 L N 1.425 122.729 121.223 0.136 0.000 2.440 313 L HA 0.392 4.731 4.340 -0.001 0.000 0.262 313 L C 0.556 177.506 176.870 0.134 0.000 1.072 313 L CA -0.995 53.929 54.840 0.139 0.000 0.798 313 L CB 0.482 42.653 42.059 0.186 0.000 1.307 313 L HN 0.428 nan 8.230 nan 0.000 0.475 314 E N 0.013 120.289 120.200 0.126 0.000 2.404 314 E HA -0.007 4.343 4.350 -0.001 0.000 0.261 314 E C -0.611 176.096 176.600 0.179 0.000 1.074 314 E CA 0.142 56.610 56.400 0.114 0.000 0.917 314 E CB 0.263 30.015 29.700 0.085 0.000 0.965 314 E HN 0.525 nan 8.360 nan 0.000 0.433 315 D N 2.450 122.922 120.400 0.121 0.000 2.870 315 D HA -0.198 4.441 4.640 -0.001 0.000 0.228 315 D C 0.636 176.945 176.300 0.014 0.000 1.147 315 D CA 1.296 55.364 54.000 0.115 0.000 0.757 315 D CB -1.580 39.351 40.800 0.218 0.000 1.091 315 D HN 0.824 nan 8.370 nan 0.000 0.429 316 G N -1.550 107.232 108.800 -0.031 0.000 2.184 316 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.264 316 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.264 316 G C 0.345 175.086 174.900 -0.265 0.000 0.975 316 G CA 0.624 45.622 45.100 -0.170 0.000 0.642 316 G HN 0.377 nan 8.290 nan 0.000 0.536 320 V N 1.568 121.204 119.914 -0.465 0.000 3.156 320 V HA 0.871 4.990 4.120 -0.001 0.000 0.310 320 V C -0.886 175.024 176.094 -0.307 0.000 1.234 320 V CA -0.772 61.298 62.300 -0.384 0.000 1.065 320 V CB 1.781 33.428 31.823 -0.294 0.000 1.088 320 V HN 0.372 nan 8.190 nan 0.000 0.451 321 T N 2.660 117.126 114.554 -0.147 0.000 2.812 321 T HA 0.426 4.776 4.350 -0.001 0.000 0.282 321 T C -0.601 174.140 174.700 0.069 0.000 0.990 321 T CA -0.243 61.874 62.100 0.028 0.000 0.960 321 T CB 0.886 69.862 68.868 0.181 0.000 0.948 321 T HN 0.902 nan 8.240 nan 0.000 0.438 322 N N 3.572 122.315 118.700 0.071 0.000 2.411 322 N HA 0.157 4.897 4.740 -0.001 0.000 0.259 322 N C 1.096 176.521 175.510 -0.141 0.000 1.103 322 N CA -0.268 52.723 53.050 -0.098 0.000 0.954 322 N CB 0.681 39.155 38.487 -0.021 0.000 1.085 322 N HN 0.580 nan 8.380 nan 0.000 0.485 323 L N 3.079 124.169 121.223 -0.220 0.000 2.265 323 L HA -0.092 4.248 4.340 -0.001 0.000 0.215 323 L C 2.436 179.238 176.870 -0.114 0.000 1.117 323 L CA 0.813 55.572 54.840 -0.136 0.000 0.782 323 L CB -0.156 41.819 42.059 -0.140 0.000 0.914 323 L HN 0.582 nan 8.230 nan 0.000 0.441 324 R N 0.191 120.602 120.500 -0.148 0.000 2.075 324 R HA -0.112 4.228 4.340 -0.001 0.000 0.226 324 R C 2.221 178.491 176.300 -0.050 0.000 1.114 324 R CA 1.798 57.841 56.100 -0.094 0.000 0.972 324 R CB -0.038 30.200 30.300 -0.103 0.000 0.869 324 R HN 0.377 nan 8.270 nan 0.000 0.437 325 T N -3.081 111.449 114.554 -0.041 0.000 3.022 325 T HA 0.127 4.476 4.350 -0.001 0.000 0.250 325 T C 0.373 175.076 174.700 0.005 0.000 1.060 325 T CA 0.306 62.403 62.100 -0.005 0.000 1.013 325 T CB 0.277 69.158 68.868 0.022 0.000 0.982 325 T HN 0.269 nan 8.240 nan 0.000 0.508 326 D N 1.165 121.563 120.400 -0.003 0.000 3.076 326 D HA -0.118 4.522 4.640 -0.001 0.000 0.218 326 D C -0.427 175.891 176.300 0.030 0.000 1.156 326 D CA 0.819 54.827 54.000 0.014 0.000 0.921 326 D CB -1.222 39.589 40.800 0.017 0.000 1.113 326 D HN 0.690 nan 8.370 nan 0.000 0.418 327 E N 0.423 120.641 120.200 0.031 0.000 2.331 327 E HA 0.314 4.664 4.350 -0.001 0.000 0.272 327 E C 0.380 176.978 176.600 -0.003 0.000 1.036 327 E CA -0.011 56.409 56.400 0.033 0.000 0.864 327 E CB 1.029 30.760 29.700 0.052 0.000 1.035 327 E HN 0.155 nan 8.360 nan 0.000 0.408 328 Q N 0.790 120.564 119.800 -0.043 0.000 2.245 328 Q HA 0.651 4.991 4.340 -0.001 0.000 0.256 328 Q C -0.216 175.483 176.000 -0.501 0.000 0.942 328 Q CA -0.653 55.008 55.803 -0.238 0.000 0.896 328 Q CB 2.104 30.820 28.738 -0.036 0.000 1.272 328 Q HN 0.706 nan 8.270 nan 0.000 0.442 329 G N 0.826 109.010 108.800 -1.028 0.000 2.320 329 G HA2 0.301 4.261 3.960 -0.001 0.000 0.296 329 G HA3 0.301 4.261 3.960 -0.001 0.000 0.296 329 G C -1.812 172.703 174.900 -0.641 0.000 1.306 329 G CA -0.970 43.610 45.100 -0.865 0.000 0.836 329 G HN 0.417 nan 8.290 nan 0.000 0.517 330 L N 0.835 122.004 121.223 -0.091 0.000 2.334 330 L HA 0.763 5.102 4.340 -0.001 0.000 0.277 330 L C 0.376 177.386 176.870 0.233 0.000 1.075 330 L CA -0.756 54.187 54.840 0.171 0.000 0.804 330 L CB 1.296 43.506 42.059 0.253 0.000 1.174 330 L HN 0.684 nan 8.230 nan 0.000 0.438 331 I N 0.254 120.940 120.570 0.192 0.000 2.994 331 I HA 0.652 4.822 4.170 -0.001 0.000 0.306 331 I C -1.243 174.744 176.117 -0.217 0.000 1.195 331 I CA -0.970 60.322 61.300 -0.013 0.000 1.001 331 I CB 2.354 40.071 38.000 -0.472 0.000 1.244 331 I HN 0.280 nan 8.210 nan 0.000 0.437 332 V N 3.790 123.354 119.914 -0.583 0.000 2.547 332 V HA 0.276 4.395 4.120 -0.001 0.000 0.299 332 V C 1.188 176.973 176.094 -0.514 0.000 1.040 332 V CA -0.033 61.741 62.300 -0.877 0.000 0.913 332 V CB 1.695 32.739 31.823 -1.298 0.000 0.992 332 V HN 1.039 nan 8.190 nan 0.000 0.449 333 E N 1.847 121.791 120.200 -0.427 0.000 2.160 333 E HA -0.277 4.073 4.350 -0.001 0.000 0.195 333 E C 0.955 177.418 176.600 -0.228 0.000 0.991 333 E CA 2.051 58.284 56.400 -0.278 0.000 0.810 333 E CB -0.178 29.395 29.700 -0.210 0.000 0.742 333 E HN 0.883 nan 8.360 nan 0.000 0.466 334 D N 1.017 121.266 120.400 -0.252 0.000 2.265 334 D HA -0.100 4.540 4.640 -0.001 0.000 0.208 334 D C 1.491 177.718 176.300 -0.123 0.000 0.977 334 D CA 0.959 54.855 54.000 -0.173 0.000 0.871 334 D CB 0.012 40.704 40.800 -0.180 0.000 0.925 334 D HN 0.263 nan 8.370 nan 0.000 0.485 335 L N 0.201 121.342 121.223 -0.137 0.000 2.667 335 L HA 0.234 4.573 4.340 -0.001 0.000 0.232 335 L C 0.240 177.097 176.870 -0.021 0.000 1.138 335 L CA -0.324 54.502 54.840 -0.025 0.000 0.921 335 L CB 0.158 42.268 42.059 0.085 0.000 1.180 335 L HN -0.015 nan 8.230 nan 0.000 0.487 336 V N -2.722 117.130 119.914 -0.102 0.000 3.158 336 V HA 0.743 4.863 4.120 -0.001 0.000 0.311 336 V C -1.074 174.981 176.094 -0.064 0.000 1.181 336 V CA -0.744 61.502 62.300 -0.091 0.000 1.054 336 V CB 2.208 33.917 31.823 -0.191 0.000 1.085 336 V HN 0.285 nan 8.190 nan 0.000 0.446 337 E N -0.473 119.704 120.200 -0.038 0.000 2.383 337 E HA 0.536 4.886 4.350 -0.001 0.000 0.275 337 E C -1.234 175.351 176.600 -0.025 0.000 0.918 337 E CA -0.974 55.407 56.400 -0.031 0.000 0.764 337 E CB 1.919 31.609 29.700 -0.017 0.000 1.252 337 E HN 0.637 nan 8.360 nan 0.000 0.449 338 E N 0.796 120.981 120.200 -0.026 0.000 2.422 338 E HA 0.127 4.476 4.350 -0.001 0.000 0.260 338 E C 0.064 176.655 176.600 -0.015 0.000 1.108 338 E CA -0.024 56.364 56.400 -0.021 0.000 0.943 338 E CB 1.093 30.781 29.700 -0.021 0.000 0.961 338 E HN 0.349 nan 8.360 nan 0.000 0.443 339 V N -0.231 119.675 119.914 -0.014 0.000 3.267 339 V HA 0.852 4.972 4.120 -0.001 0.000 0.317 339 V C 0.672 176.759 176.094 -0.012 0.000 1.131 339 V CA -0.067 62.225 62.300 -0.013 0.000 1.031 339 V CB 1.809 33.623 31.823 -0.016 0.000 1.159 339 V HN 0.869 nan 8.190 nan 0.000 0.454 340 G N 0.000 108.793 108.800 -0.012 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