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 2w2p_1_E DATA FIRST_RESID 285 DATA SEQUENCE NLYFQGAMGT NEcLDNNGGc SHVcNDLKIG YEcLcPDGFQ LVAQRRcE 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 285 N HA 0.000 nan 4.740 nan 0.000 0.220 285 N C 0.000 175.530 175.510 0.033 0.000 1.280 285 N CA 0.000 53.080 53.050 0.049 0.000 0.885 285 N CB 0.000 38.531 38.487 0.073 0.000 1.341 286 L N -0.382 120.866 121.223 0.042 0.000 2.397 286 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 286 L C 0.181 177.137 176.870 0.143 0.000 1.040 286 L CA -1.087 53.808 54.840 0.092 0.000 0.800 286 L CB 0.605 42.715 42.059 0.085 0.000 1.324 286 L HN 0.544 nan 8.230 nan 0.000 0.469 287 Y N -0.397 119.948 120.300 0.076 0.000 2.319 287 Y HA 0.173 4.723 4.550 -0.001 0.000 0.328 287 Y C 0.032 176.051 175.900 0.197 0.000 1.133 287 Y CA 0.024 58.190 58.100 0.110 0.000 1.265 287 Y CB 0.824 39.330 38.460 0.076 0.000 1.218 287 Y HN 0.394 nan 8.280 nan 0.000 0.508 288 F N 2.536 122.267 119.950 -0.365 0.000 2.376 288 F HA 0.253 4.779 4.527 -0.000 0.000 0.234 288 F C 1.014 176.688 175.800 -0.211 0.000 1.010 288 F CA 0.694 58.586 58.000 -0.180 0.000 1.100 288 F CB 0.118 39.022 39.000 -0.159 0.000 1.360 288 F HN 0.571 nan 8.300 nan 0.000 0.649 289 Q N 0.524 119.963 119.800 -0.602 0.000 2.164 289 Q HA 0.396 4.736 4.340 -0.000 0.000 0.226 289 Q C 0.243 176.040 176.000 -0.337 0.000 0.813 289 Q CA 0.176 55.686 55.803 -0.488 0.000 0.978 289 Q CB 1.540 29.894 28.738 -0.640 0.000 1.149 289 Q HN 0.720 nan 8.270 nan 0.000 0.489 290 G N 1.492 109.904 108.800 -0.646 0.000 2.760 290 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.246 290 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.246 290 G C -0.364 174.459 174.900 -0.129 0.000 1.359 290 G CA -0.605 44.309 45.100 -0.311 0.000 0.861 290 G HN 0.375 nan 8.290 nan 0.000 0.541 291 A N -0.219 122.588 122.820 -0.022 0.000 2.346 291 A HA 0.696 5.016 4.320 -0.000 0.000 0.252 291 A C 0.692 178.277 177.584 0.002 0.000 1.089 291 A CA 0.907 52.941 52.037 -0.006 0.000 0.797 291 A CB 0.757 19.767 19.000 0.017 0.000 1.047 291 A HN 1.770 nan 8.150 nan 0.000 0.494 292 M N 1.303 120.903 119.600 0.001 0.000 2.238 292 M HA 0.502 4.982 4.480 -0.000 0.000 0.350 292 M C 0.905 177.210 176.300 0.008 0.000 1.138 292 M CA 1.128 56.430 55.300 0.004 0.000 1.040 292 M CB 0.930 33.532 32.600 0.002 0.000 1.639 292 M HN 1.645 nan 8.290 nan 0.000 0.451 293 G N 2.588 111.394 108.800 0.010 0.000 2.143 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 293 G C -0.281 174.622 174.900 0.006 0.000 0.991 293 G CA 0.446 45.550 45.100 0.007 0.000 0.689 293 G HN 0.738 nan 8.290 nan 0.000 0.522 294 T N 0.328 114.888 114.554 0.010 0.000 2.824 294 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 294 T C -0.086 174.609 174.700 -0.008 0.000 0.995 294 T CA -0.614 61.487 62.100 0.002 0.000 1.009 294 T CB 1.636 70.510 68.868 0.009 0.000 0.955 294 T HN 0.210 nan 8.240 nan 0.000 0.452 295 N N 2.105 120.788 118.700 -0.028 0.000 2.521 295 N HA 0.145 4.885 4.740 -0.000 0.000 0.236 295 N C 0.623 176.067 175.510 -0.110 0.000 1.067 295 N CA -0.324 52.695 53.050 -0.053 0.000 0.939 295 N CB 0.953 39.415 38.487 -0.042 0.000 1.201 295 N HN 0.488 nan 8.380 nan 0.000 0.511 296 E N 1.087 121.171 120.200 -0.193 0.000 2.274 296 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 296 E C 1.439 177.792 176.600 -0.411 0.000 0.996 296 E CA 0.743 56.922 56.400 -0.369 0.000 0.840 296 E CB -0.048 29.221 29.700 -0.718 0.000 0.772 296 E HN 0.629 nan 8.360 nan 0.000 0.491 297 c N 0.407 118.816 118.600 -0.319 0.000 2.419 297 c HA -0.048 4.522 4.570 -0.000 0.000 0.283 297 c C 2.198 176.206 174.090 -0.136 0.000 1.373 297 c CA 0.283 56.485 56.329 -0.211 0.000 1.781 297 c CB -1.064 41.376 42.510 -0.116 0.000 1.886 297 c HN 0.412 nan 8.230 nan 0.000 0.520 298 L N 0.340 121.491 121.223 -0.119 0.000 2.456 298 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 298 L C 0.881 177.705 176.870 -0.077 0.000 1.148 298 L CA 0.968 55.760 54.840 -0.080 0.000 0.825 298 L CB -0.419 41.602 42.059 -0.063 0.000 0.937 298 L HN 0.343 nan 8.230 nan 0.000 0.450 299 D N 0.453 120.791 120.400 -0.103 0.000 2.493 299 D HA 0.060 4.699 4.640 -0.000 0.000 0.235 299 D C -0.004 176.248 176.300 -0.079 0.000 1.117 299 D CA -0.414 53.538 54.000 -0.081 0.000 0.930 299 D CB 0.151 40.902 40.800 -0.081 0.000 1.010 299 D HN 0.015 nan 8.370 nan 0.000 0.514 300 N N 3.597 122.263 118.700 -0.058 0.000 2.740 300 N HA -0.299 4.441 4.740 -0.000 0.000 0.248 300 N C -0.339 175.141 175.510 -0.050 0.000 1.062 300 N CA 0.996 54.018 53.050 -0.045 0.000 0.704 300 N CB -1.467 37.001 38.487 -0.031 0.000 0.968 300 N HN 0.565 nan 8.380 nan 0.000 0.547 301 N N -0.897 117.764 118.700 -0.065 0.000 2.721 301 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 301 N C 0.996 176.465 175.510 -0.068 0.000 1.072 301 N CA 2.438 55.450 53.050 -0.063 0.000 0.710 301 N CB -1.335 37.130 38.487 -0.036 0.000 0.993 301 N HN 1.297 nan 8.380 nan 0.000 0.547 302 G N -2.237 106.474 108.800 -0.149 0.000 2.184 302 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.264 302 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.264 302 G C 1.528 176.484 174.900 0.093 0.000 0.975 302 G CA 1.000 45.972 45.100 -0.213 0.000 0.642 302 G HN 1.737 nan 8.290 nan 0.000 0.536 303 G N -2.051 106.775 108.800 0.044 0.000 2.176 303 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.253 303 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.253 303 G C 0.697 175.638 174.900 0.068 0.000 0.979 303 G CA 0.668 45.805 45.100 0.061 0.000 0.641 303 G HN 1.644 nan 8.290 nan 0.000 0.530 304 c N 1.219 119.870 118.600 0.084 0.000 2.637 304 c HA 0.583 5.153 4.570 -0.000 0.000 0.418 304 c C 2.357 176.469 174.090 0.037 0.000 1.319 304 c CA 0.493 56.870 56.329 0.079 0.000 1.949 304 c CB 0.997 43.568 42.510 0.101 0.000 2.639 304 c HN 0.764 nan 8.230 nan 0.000 0.594 305 S N 1.345 117.080 115.700 0.057 0.000 2.383 305 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 305 S C 1.157 175.689 174.600 -0.112 0.000 1.026 305 S CA 1.780 59.994 58.200 0.024 0.000 0.981 305 S CB -0.160 63.132 63.200 0.152 0.000 0.818 305 S HN 0.910 nan 8.310 nan 0.000 0.472 306 H N -0.684 118.350 119.070 -0.060 0.000 3.699 306 H HA 0.540 5.096 4.556 -0.001 0.000 0.154 306 H C -0.345 174.953 175.328 -0.049 0.000 1.184 306 H CA 0.480 56.479 56.048 -0.083 0.000 1.208 306 H CB 0.143 29.818 29.762 -0.144 0.000 1.363 306 H HN 0.167 nan 8.280 nan 0.000 0.384 307 V N 0.963 120.945 119.914 0.112 0.000 2.435 307 V HA 0.259 4.378 4.120 -0.000 0.000 0.290 307 V C -0.438 175.696 176.094 0.067 0.000 1.030 307 V CA -0.784 61.552 62.300 0.060 0.000 0.881 307 V CB 1.690 33.539 31.823 0.045 0.000 0.983 307 V HN 0.572 nan 8.190 nan 0.000 0.445 308 c N 5.676 124.312 118.600 0.060 0.000 2.303 308 c HA 0.491 5.061 4.570 -0.000 0.000 0.326 308 c C 0.122 174.264 174.090 0.087 0.000 1.285 308 c CA -0.591 55.796 56.329 0.097 0.000 1.675 308 c CB -0.304 42.240 42.510 0.056 0.000 2.289 308 c HN 1.013 nan 8.230 nan 0.000 0.512 309 N N 3.737 122.515 118.700 0.130 0.000 2.511 309 N HA 0.162 4.902 4.740 -0.000 0.000 0.249 309 N C -1.159 174.427 175.510 0.127 0.000 0.971 309 N CA -0.232 52.875 53.050 0.095 0.000 0.938 309 N CB 0.559 39.087 38.487 0.068 0.000 1.131 309 N HN 0.795 nan 8.380 nan 0.000 0.505 310 D N 4.529 124.977 120.400 0.079 0.000 2.367 310 D HA 0.102 4.741 4.640 -0.000 0.000 0.255 310 D C -0.002 176.340 176.300 0.070 0.000 1.300 310 D CA 0.034 54.079 54.000 0.075 0.000 0.959 310 D CB 0.255 41.068 40.800 0.022 0.000 1.064 310 D HN 0.438 nan 8.370 nan 0.000 0.509 311 L N 3.364 124.645 121.223 0.097 0.000 2.439 311 L HA 0.192 4.532 4.340 -0.000 0.000 0.261 311 L C 2.063 178.959 176.870 0.043 0.000 1.153 311 L CA -0.757 54.117 54.840 0.057 0.000 0.808 311 L CB 0.624 42.711 42.059 0.047 0.000 1.126 311 L HN 0.300 nan 8.230 nan 0.000 0.460 312 K N 1.553 121.966 120.400 0.021 0.000 2.020 312 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 312 K C 0.462 177.068 176.600 0.011 0.000 1.050 312 K CA 1.515 57.809 56.287 0.013 0.000 0.929 312 K CB -0.015 32.487 32.500 0.004 0.000 0.714 312 K HN 0.450 nan 8.250 nan 0.000 0.443 313 I N 0.502 121.072 120.570 0.000 0.000 2.339 313 I HA 0.173 4.342 4.170 -0.000 0.000 0.290 313 I C 0.855 176.979 176.117 0.012 0.000 0.994 313 I CA -0.138 61.155 61.300 -0.012 0.000 1.191 313 I CB 1.468 39.432 38.000 -0.060 0.000 1.343 313 I HN 0.456 nan 8.210 nan 0.000 0.458 314 G N 5.673 114.512 108.800 0.065 0.000 2.566 314 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.280 314 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.280 314 G C -0.802 174.263 174.900 0.275 0.000 1.225 314 G CA 0.816 46.020 45.100 0.175 0.000 0.966 314 G HN 1.018 nan 8.290 nan 0.000 0.560 315 Y N -1.344 118.970 120.300 0.023 0.000 2.930 315 Y HA 0.734 5.284 4.550 -0.000 0.000 0.336 315 Y C -0.797 175.109 175.900 0.010 0.000 1.416 315 Y CA -0.240 57.868 58.100 0.013 0.000 1.091 315 Y CB 0.486 38.955 38.460 0.015 0.000 1.631 315 Y HN 1.417 nan 8.280 nan 0.000 0.436 316 E N 0.123 120.303 120.200 -0.034 0.000 2.388 316 E HA 0.627 4.977 4.350 -0.000 0.000 0.280 316 E C -1.948 174.679 176.600 0.046 0.000 1.019 316 E CA -1.024 55.303 56.400 -0.122 0.000 0.806 316 E CB 1.759 31.419 29.700 -0.067 0.000 1.246 316 E HN 0.765 nan 8.360 nan 0.000 0.443 317 c N 1.851 120.456 118.600 0.007 0.000 2.350 317 c HA 0.660 5.230 4.570 -0.000 0.000 0.348 317 c C -0.579 173.529 174.090 0.030 0.000 1.260 317 c CA -0.542 55.821 56.329 0.057 0.000 1.966 317 c CB -0.285 42.260 42.510 0.058 0.000 2.380 317 c HN 0.510 nan 8.230 nan 0.000 0.535 318 L N 2.156 123.402 121.223 0.037 0.000 2.333 318 L HA 0.656 4.996 4.340 -0.000 0.000 0.269 318 L C -0.012 176.855 176.870 -0.005 0.000 1.010 318 L CA 0.052 54.901 54.840 0.015 0.000 0.818 318 L CB 1.310 43.380 42.059 0.018 0.000 1.306 318 L HN 0.772 nan 8.230 nan 0.000 0.430 319 c N 1.431 120.007 118.600 -0.041 0.000 2.595 319 c HA 0.775 5.345 4.570 -0.000 0.000 0.338 319 c C -1.720 172.294 174.090 -0.127 0.000 1.219 319 c CA -0.854 55.389 56.329 -0.144 0.000 1.811 319 c CB 1.374 43.821 42.510 -0.106 0.000 2.313 319 c HN 0.700 nan 8.230 nan 0.000 0.499 320 P HA 0.239 nan 4.420 nan 0.000 0.297 320 P C -1.098 176.256 177.300 0.089 0.000 1.303 320 P CA -0.127 62.920 63.100 -0.088 0.000 0.753 320 P CB 0.358 31.955 31.700 -0.173 0.000 1.281 321 D N -1.097 119.381 120.400 0.129 0.000 2.351 321 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 321 D C 1.378 177.781 176.300 0.173 0.000 1.137 321 D CA 1.196 55.272 54.000 0.127 0.000 0.879 321 D CB 0.404 41.246 40.800 0.070 0.000 1.181 321 D HN 0.716 nan 8.370 nan 0.000 0.448 322 G N 1.721 110.564 108.800 0.072 0.000 2.194 322 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 322 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 322 G C 0.078 174.854 174.900 -0.206 0.000 0.987 322 G CA -0.448 44.601 45.100 -0.085 0.000 0.635 322 G HN 0.395 nan 8.290 nan 0.000 0.520 323 F N 1.377 121.286 119.950 -0.068 0.000 2.425 323 F HA 0.707 5.234 4.527 -0.000 0.000 0.331 323 F C 0.714 176.474 175.800 -0.066 0.000 1.085 323 F CA -0.502 57.449 58.000 -0.082 0.000 1.028 323 F CB 1.526 40.434 39.000 -0.154 0.000 1.177 323 F HN 0.007 nan 8.300 nan 0.000 0.487 324 Q N 1.645 121.514 119.800 0.115 0.000 2.306 324 Q HA 0.420 4.760 4.340 -0.000 0.000 0.265 324 Q C -1.258 174.781 176.000 0.066 0.000 1.022 324 Q CA -1.331 54.510 55.803 0.063 0.000 0.853 324 Q CB 2.728 31.480 28.738 0.024 0.000 1.327 324 Q HN 0.512 nan 8.270 nan 0.000 0.449 325 L N 3.376 124.622 121.223 0.039 0.000 2.401 325 L HA 0.179 4.518 4.340 -0.000 0.000 0.283 325 L C -1.020 175.865 176.870 0.024 0.000 1.151 325 L CA 0.017 54.876 54.840 0.031 0.000 0.942 325 L CB 0.323 42.391 42.059 0.014 0.000 1.283 325 L HN 0.316 nan 8.230 nan 0.000 0.442 326 V N 5.747 125.682 119.914 0.035 0.000 2.555 326 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 326 V C 1.367 177.472 176.094 0.018 0.000 1.044 326 V CA 0.007 62.322 62.300 0.026 0.000 1.026 326 V CB 0.584 32.427 31.823 0.033 0.000 0.981 326 V HN 1.001 nan 8.190 nan 0.000 0.480 327 A N 4.053 126.877 122.820 0.007 0.000 2.799 327 A HA -0.295 4.025 4.320 -0.000 0.000 0.287 327 A C 1.125 178.704 177.584 -0.008 0.000 1.484 327 A CA 1.299 53.335 52.037 -0.002 0.000 0.813 327 A CB -1.943 17.059 19.000 0.003 0.000 1.009 327 A HN 1.428 nan 8.150 nan 0.000 0.545 328 Q N -3.724 116.069 119.800 -0.012 0.000 2.348 328 Q HA -0.292 4.048 4.340 -0.000 0.000 0.221 328 Q C 1.254 177.246 176.000 -0.013 0.000 0.735 328 Q CA 2.207 57.993 55.803 -0.028 0.000 1.351 328 Q CB -0.799 27.904 28.738 -0.058 0.000 1.640 328 Q HN 0.899 nan 8.270 nan 0.000 0.667 329 R N -1.487 119.021 120.500 0.013 0.000 2.663 329 R HA 0.300 4.640 4.340 -0.000 0.000 0.199 329 R C 0.139 176.472 176.300 0.054 0.000 0.870 329 R CA 0.279 56.401 56.100 0.035 0.000 1.040 329 R CB 0.680 31.000 30.300 0.034 0.000 1.524 329 R HN 0.088 nan 8.270 nan 0.000 0.643 330 R N 0.358 120.890 120.500 0.054 0.000 2.604 330 R HA 0.493 4.833 4.340 -0.000 0.000 0.287 330 R C -0.736 175.618 176.300 0.090 0.000 0.970 330 R CA -0.459 55.689 56.100 0.080 0.000 0.946 330 R CB 1.992 32.333 30.300 0.069 0.000 1.127 330 R HN -0.026 nan 8.270 nan 0.000 0.473 331 c N 1.779 120.452 118.600 0.122 0.000 2.355 331 c HA 0.514 5.083 4.570 -0.000 0.000 0.332 331 c C 0.137 174.389 174.090 0.269 0.000 1.255 331 c CA -0.537 55.853 56.329 0.101 0.000 1.792 331 c CB 0.673 43.053 42.510 -0.215 0.000 2.300 331 c HN 0.801 nan 8.230 nan 0.000 0.515 332 E N 0.000 120.399 120.200 0.331 0.000 2.725 332 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 332 E CA 0.000 56.565 56.400 0.274 0.000 0.976 332 E CB 0.000 29.771 29.700 0.118 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440