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 2ent_1_A DATA FIRST_RESID 339 DATA SEQUENCE GSSGSSGTGE KPFACTWPGC GWRFSRSDEL SRHRRSHSGV KPSGPSSG 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 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 339 G C 0.000 174.898 174.900 -0.004 0.000 0.946 339 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 340 S N -0.403 115.296 115.700 -0.003 0.000 2.748 340 S HA 0.107 4.574 4.470 -0.005 0.000 0.241 340 S C 0.353 174.951 174.600 -0.004 0.000 1.064 340 S CA 0.076 58.274 58.200 -0.004 0.000 0.892 340 S CB 0.794 63.993 63.200 -0.003 0.000 0.810 340 S HN -0.216 8.093 8.310 -0.002 0.000 0.555 341 S N 3.251 118.949 115.700 -0.003 0.000 2.515 341 S HA -0.012 4.457 4.470 -0.003 0.000 0.285 341 S C 0.135 174.733 174.600 -0.004 0.000 1.265 341 S CA -0.124 58.074 58.200 -0.002 0.000 1.079 341 S CB 0.605 63.804 63.200 -0.001 0.000 0.877 341 S HN -0.407 7.902 8.310 -0.002 0.000 0.493 342 G N 3.915 112.712 108.800 -0.005 0.000 2.531 342 G HA2 0.138 4.093 3.960 -0.008 0.000 0.253 342 G HA3 0.138 4.093 3.960 -0.008 0.000 0.253 342 G C -1.415 173.482 174.900 -0.005 0.000 1.439 342 G CA -0.422 44.675 45.100 -0.007 0.000 1.056 342 G HN 0.193 8.480 8.290 -0.004 0.000 0.555 343 S N -1.112 114.584 115.700 -0.006 0.000 2.449 343 S HA 0.232 4.701 4.470 -0.001 0.000 0.310 343 S C -0.431 174.167 174.600 -0.003 0.000 1.096 343 S CA -0.355 57.843 58.200 -0.004 0.000 1.095 343 S CB 0.575 63.772 63.200 -0.005 0.000 1.007 343 S HN -0.174 8.130 8.310 -0.009 0.000 0.474 344 S N 6.146 121.846 115.700 -0.000 0.000 3.056 344 S HA 0.036 4.505 4.470 -0.001 0.000 0.255 344 S C 1.203 175.805 174.600 0.003 0.000 1.079 344 S CA 0.492 58.692 58.200 0.000 0.000 0.810 344 S CB 0.343 63.543 63.200 0.000 0.000 0.810 344 S HN 0.336 8.647 8.310 0.001 0.000 0.477 345 G N 3.577 112.380 108.800 0.005 0.000 2.484 345 G HA2 -0.163 3.801 3.960 0.007 0.000 0.215 345 G HA3 -0.163 3.802 3.960 0.009 0.000 0.215 345 G C -0.253 174.654 174.900 0.011 0.000 1.219 345 G CA 0.542 45.647 45.100 0.008 0.000 0.791 345 G HN 0.296 8.589 8.290 0.005 0.000 0.550 346 T N -2.525 112.037 114.554 0.012 0.000 2.945 346 T HA 0.084 4.446 4.350 0.019 0.000 0.286 346 T C -0.335 174.373 174.700 0.014 0.000 1.025 346 T CA -1.686 60.424 62.100 0.017 0.000 1.039 346 T CB 1.247 70.128 68.868 0.023 0.000 1.068 346 T HN -0.581 7.666 8.240 0.011 0.000 0.497 347 G N 2.236 111.047 108.800 0.018 0.000 3.069 347 G HA2 -0.088 3.878 3.960 0.011 0.000 0.235 347 G HA3 -0.088 3.873 3.960 0.003 0.000 0.235 347 G C -1.983 172.924 174.900 0.012 0.000 3.841 347 G CA 0.385 45.491 45.100 0.010 0.000 0.498 347 G HN -0.045 8.260 8.290 0.025 0.000 0.354 348 E N -0.452 119.764 120.200 0.027 0.000 2.349 348 E HA 0.132 4.491 4.350 0.015 0.000 0.290 348 E C -2.367 174.270 176.600 0.062 0.000 0.901 348 E CA -1.263 55.156 56.400 0.030 0.000 0.800 348 E CB 2.226 31.942 29.700 0.028 0.000 1.303 348 E HN 0.221 8.603 8.360 0.037 0.000 0.397 349 K N 4.067 124.501 120.400 0.057 0.000 2.626 349 K HA 0.370 4.858 4.320 0.190 -0.054 0.223 349 K C -1.682 174.970 176.600 0.085 0.000 0.992 349 K CA -2.141 54.218 56.287 0.119 0.000 1.024 349 K CB 0.400 32.959 32.500 0.099 0.000 1.225 349 K HN 0.298 8.565 8.250 0.028 0.000 0.498 350 P HA -0.084 4.282 4.420 -0.090 0.000 0.221 350 P C -0.369 176.832 177.300 -0.165 0.000 1.150 350 P CA 1.164 64.176 63.100 -0.146 0.000 0.800 350 P CB 0.357 31.862 31.700 -0.325 0.000 0.787 351 F N 0.841 120.871 119.950 0.132 0.000 2.494 351 F HA -0.076 4.541 4.527 0.149 0.000 0.351 351 F C -1.640 174.306 175.800 0.244 0.000 1.205 351 F CA -0.524 57.589 58.000 0.189 0.000 1.125 351 F CB -1.387 37.752 39.000 0.232 0.000 1.268 351 F HN -0.685 7.745 8.300 0.270 0.032 0.593 352 A N 4.224 127.221 122.820 0.294 0.000 2.304 352 A HA 0.303 4.911 4.320 0.265 -0.130 0.323 352 A C -0.993 176.775 177.584 0.307 0.000 1.195 352 A CA -1.832 50.357 52.037 0.254 0.000 0.826 352 A CB 1.251 20.331 19.000 0.133 0.000 1.184 352 A HN -0.192 8.080 8.150 0.203 0.000 0.496 353 C N 5.802 125.334 119.300 0.388 0.000 2.674 353 C HA -0.150 4.596 4.460 0.476 0.000 0.405 353 C C 1.159 176.319 174.990 0.283 0.000 1.285 353 C CA 1.176 60.456 59.018 0.436 0.000 1.845 353 C CB 0.919 29.019 27.740 0.600 0.000 2.689 353 C HN 0.322 8.784 8.230 0.387 0.000 0.643 354 T N 0.246 114.949 114.554 0.248 0.000 3.039 354 T HA -0.078 4.348 4.350 0.127 0.000 0.250 354 T C 0.167 174.940 174.700 0.121 0.000 1.052 354 T CA 0.755 62.948 62.100 0.155 0.000 1.125 354 T CB 0.578 69.522 68.868 0.127 0.000 0.908 354 T HN 0.049 8.458 8.240 0.282 0.000 0.473 355 W N 5.195 126.447 121.300 -0.081 0.000 2.377 355 W HA -0.115 4.456 4.660 -0.149 0.000 0.341 355 W C -1.681 174.777 176.519 -0.103 0.000 1.240 355 W CA -0.990 56.232 57.345 -0.204 0.000 1.311 355 W CB -0.002 29.044 29.460 -0.691 0.000 1.175 355 W HN -0.704 7.633 8.180 0.262 0.000 0.571 356 P HA 0.052 4.379 4.420 -0.154 0.000 0.271 356 P C -0.130 177.136 177.300 -0.056 0.000 1.216 356 P CA 0.421 63.323 63.100 -0.331 0.000 0.776 356 P CB 0.521 31.936 31.700 -0.474 0.000 0.881 357 G N 2.223 111.056 108.800 0.054 0.000 2.458 357 G HA2 -0.348 3.664 3.960 0.087 0.000 0.237 357 G HA3 -0.348 3.720 3.960 0.179 0.000 0.237 357 G C -0.454 174.578 174.900 0.220 0.000 1.113 357 G CA 0.518 45.703 45.100 0.142 0.000 0.655 357 G HN 0.341 8.638 8.290 0.011 0.000 0.513 358 C N 2.533 122.050 119.300 0.362 0.000 2.689 358 C HA -0.022 4.659 4.460 0.368 0.000 0.409 358 C C 0.195 175.329 174.990 0.241 0.000 1.293 358 C CA 0.324 59.572 59.018 0.383 0.000 2.136 358 C CB -0.042 28.001 27.740 0.505 0.000 2.719 358 C HN -0.423 7.964 8.230 0.473 0.126 0.644 359 G N 6.093 114.992 108.800 0.165 0.000 4.917 359 G HA2 0.192 4.190 3.960 0.064 0.000 0.244 359 G HA3 0.192 4.113 3.960 -0.066 0.000 0.244 359 G C -1.873 172.944 174.900 -0.138 0.000 1.072 359 G CA -0.216 44.889 45.100 0.009 0.000 0.850 359 G HN 0.147 8.557 8.290 0.201 0.000 0.559 360 W N 0.486 121.762 121.300 -0.040 0.000 2.361 360 W HA 0.160 4.625 4.660 -0.324 0.000 0.309 360 W C -1.374 174.922 176.519 -0.371 0.000 1.122 360 W CA -0.818 56.343 57.345 -0.305 0.000 1.208 360 W CB 1.513 30.651 29.460 -0.536 0.000 1.246 360 W HN -0.717 7.679 8.180 0.360 0.000 0.490 361 R N 0.825 121.131 120.500 -0.323 0.000 2.854 361 R HA 0.947 5.497 4.340 0.046 -0.182 0.271 361 R C -1.221 174.724 176.300 -0.591 0.000 0.996 361 R CA -1.572 54.388 56.100 -0.233 0.000 0.961 361 R CB 4.292 34.548 30.300 -0.073 0.000 1.182 361 R HN 0.361 8.414 8.270 -0.361 0.000 0.479 362 F N -2.017 118.063 119.950 0.216 0.000 2.601 362 F HA 0.313 4.933 4.527 0.154 0.000 0.309 362 F C -0.292 175.672 175.800 0.274 0.000 1.089 362 F CA -0.610 57.502 58.000 0.186 0.000 0.940 362 F CB 3.544 42.603 39.000 0.099 0.000 1.273 362 F HN 0.708 9.159 8.300 0.430 0.107 0.450 363 S N 0.098 116.014 115.700 0.360 0.000 2.461 363 S HA -0.163 4.611 4.470 0.337 -0.102 0.228 363 S C -0.574 174.255 174.600 0.382 0.000 1.005 363 S CA 2.651 61.046 58.200 0.324 0.000 0.942 363 S CB 0.624 63.937 63.200 0.188 0.000 0.776 363 S HN 0.355 8.847 8.310 0.303 0.000 0.514 364 R N -1.830 118.762 120.500 0.152 0.000 2.873 364 R HA 0.212 4.526 4.340 -0.044 0.000 0.264 364 R C -0.450 175.199 176.300 -1.086 0.000 1.026 364 R CA -1.745 54.220 56.100 -0.225 0.000 1.002 364 R CB 2.678 32.903 30.300 -0.124 0.000 1.174 364 R HN -0.797 7.549 8.270 0.186 0.035 0.488 365 S N 1.265 116.107 115.700 -1.429 0.000 2.335 365 S HA -0.341 2.694 4.470 -2.391 0.000 0.217 365 S C 1.153 175.373 174.600 -0.635 0.000 1.032 365 S CA 3.354 60.698 58.200 -1.427 0.000 0.985 365 S CB -0.132 62.683 63.200 -0.642 0.000 0.896 365 S HN 0.351 8.163 8.310 -0.830 0.000 0.445 366 D N 2.008 122.166 120.400 -0.402 0.000 2.149 366 D HA -0.244 4.256 4.640 -0.234 0.000 0.194 366 D C 2.462 178.558 176.300 -0.341 0.000 1.001 366 D CA 3.218 57.051 54.000 -0.278 0.000 0.849 366 D CB -1.028 39.660 40.800 -0.186 0.000 0.939 366 D HN 0.464 8.617 8.370 -0.363 0.000 0.449 367 E N -2.194 117.779 120.200 -0.378 0.000 2.160 367 E HA -0.231 3.907 4.350 -0.354 0.000 0.195 367 E C 2.425 178.323 176.600 -1.169 0.000 0.991 367 E CA 2.660 58.777 56.400 -0.473 0.000 0.810 367 E CB -0.467 29.151 29.700 -0.138 0.000 0.742 367 E HN 0.421 8.563 8.360 -0.345 0.011 0.466 368 L N -0.531 120.116 121.223 -0.960 0.000 2.127 368 L HA -0.128 2.976 4.340 -2.059 0.000 0.203 368 L C 1.395 178.024 176.870 -0.402 0.000 1.080 368 L CA 2.735 57.043 54.840 -0.886 0.000 0.768 368 L CB 0.123 42.135 42.059 -0.078 0.000 0.924 368 L HN -0.204 7.498 8.230 -0.644 0.142 0.444 369 S N 0.083 115.609 115.700 -0.291 0.000 2.356 369 S HA -0.368 4.054 4.470 -0.081 0.000 0.223 369 S C 2.335 176.829 174.600 -0.178 0.000 1.032 369 S CA 3.858 61.961 58.200 -0.161 0.000 1.005 369 S CB -0.122 62.996 63.200 -0.137 0.000 0.867 369 S HN 0.257 8.363 8.310 -0.340 0.000 0.449 370 R N -1.903 118.453 120.500 -0.240 0.000 2.127 370 R HA -0.319 3.925 4.340 -0.160 0.000 0.238 370 R C 1.915 178.095 176.300 -0.200 0.000 1.134 370 R CA 2.594 58.572 56.100 -0.204 0.000 0.975 370 R CB -0.632 29.545 30.300 -0.205 0.000 0.865 370 R HN -0.082 8.011 8.270 -0.294 0.000 0.447 371 H N 0.602 119.458 119.070 -0.358 0.000 2.333 371 H HA -0.121 4.279 4.556 -0.260 0.000 0.302 371 H C 2.070 177.318 175.328 -0.134 0.000 1.075 371 H CA 2.537 58.428 56.048 -0.261 0.000 1.348 371 H CB 0.609 30.243 29.762 -0.213 0.000 1.393 371 H HN -0.766 7.179 8.280 -0.339 0.131 0.509 372 R N -1.858 118.495 120.500 -0.245 0.000 2.204 372 R HA -0.388 3.931 4.340 -0.035 0.000 0.253 372 R C 2.499 178.680 176.300 -0.199 0.000 1.172 372 R CA 3.270 59.292 56.100 -0.130 0.000 0.994 372 R CB -0.904 29.412 30.300 0.026 0.000 0.874 372 R HN -0.051 8.176 8.270 -0.071 0.000 0.462 373 R N -2.519 117.842 120.500 -0.231 0.000 2.096 373 R HA -0.335 3.923 4.340 -0.137 0.000 0.240 373 R C 1.613 177.730 176.300 -0.305 0.000 1.139 373 R CA 2.783 58.759 56.100 -0.206 0.000 0.952 373 R CB -0.595 29.599 30.300 -0.177 0.000 0.854 373 R HN -0.569 7.529 8.270 -0.219 0.041 0.436 374 S N -2.868 112.542 115.700 -0.484 0.000 2.413 374 S HA -0.257 3.963 4.470 -0.416 0.000 0.237 374 S C 0.378 174.556 174.600 -0.703 0.000 1.044 374 S CA 2.541 60.373 58.200 -0.612 0.000 1.024 374 S CB 0.166 62.880 63.200 -0.811 0.000 0.829 374 S HN -0.029 7.882 8.310 -0.506 0.096 0.475 375 H N -0.624 118.168 119.070 -0.465 0.000 2.499 375 H HA 0.166 4.265 4.556 -0.762 0.000 0.352 375 H C -1.005 174.163 175.328 -0.267 0.000 1.237 375 H CA -1.790 53.905 56.048 -0.588 0.000 1.343 375 H CB 1.614 30.935 29.762 -0.735 0.000 1.578 375 H HN -0.523 7.223 8.280 -0.655 0.141 0.577 376 S N -0.394 115.296 115.700 -0.017 0.000 2.404 376 S HA 0.046 4.538 4.470 0.038 0.000 0.309 376 S C -0.089 174.650 174.600 0.232 0.000 1.076 376 S CA -0.265 58.001 58.200 0.110 0.000 1.095 376 S CB 0.191 63.467 63.200 0.126 0.000 0.972 376 S HN 0.183 8.403 8.310 -0.150 0.000 0.484 377 G N 4.303 113.190 108.800 0.144 0.000 2.704 377 G HA2 0.117 4.167 3.960 0.151 0.000 0.293 377 G HA3 0.117 4.174 3.960 0.162 0.000 0.293 377 G C -1.669 173.277 174.900 0.077 0.000 1.421 377 G CA 0.019 45.203 45.100 0.139 0.000 0.870 377 G HN -0.037 8.304 8.290 0.085 0.000 0.492 378 V N 0.563 120.515 119.914 0.064 0.000 2.506 378 V HA -0.132 4.009 4.120 0.035 0.000 0.296 378 V C 0.027 176.140 176.094 0.032 0.000 1.004 378 V CA 1.294 63.618 62.300 0.041 0.000 1.150 378 V CB 0.033 31.877 31.823 0.035 0.000 0.911 378 V HN 0.122 8.354 8.190 0.071 0.000 0.476 379 K N 8.987 129.399 120.400 0.020 0.000 2.110 379 K HA 0.345 4.671 4.320 0.011 0.000 0.263 379 K C -1.782 174.822 176.600 0.007 0.000 0.975 379 K CA -1.711 54.582 56.287 0.009 0.000 0.895 379 K CB 0.425 32.924 32.500 -0.001 0.000 1.060 379 K HN 0.020 8.281 8.250 0.018 0.000 0.448 380 P HA -0.040 4.384 4.420 0.007 0.000 0.239 380 P C -1.392 175.908 177.300 -0.001 0.000 1.184 380 P CA 0.864 63.965 63.100 0.003 0.000 0.760 380 P CB 0.096 31.797 31.700 0.001 0.000 0.884 381 S N -1.840 113.857 115.700 -0.005 0.000 2.739 381 S HA 0.062 4.529 4.470 -0.006 0.000 0.306 381 S C -1.320 173.277 174.600 -0.005 0.000 1.115 381 S CA -1.535 56.661 58.200 -0.007 0.000 0.985 381 S CB 3.225 66.417 63.200 -0.012 0.000 1.133 381 S HN -0.844 7.371 8.310 -0.005 0.092 0.541 382 G N -1.090 107.706 108.800 -0.006 0.000 3.064 382 G HA2 0.372 4.330 3.960 -0.004 0.000 0.151 382 G HA3 0.372 4.331 3.960 -0.003 0.000 0.151 382 G C -1.648 173.248 174.900 -0.006 0.000 1.489 382 G CA 1.161 46.258 45.100 -0.004 0.000 1.066 382 G HN -0.362 7.924 8.290 -0.007 0.000 0.740 383 P HA 0.201 4.617 4.420 -0.006 0.000 0.226 383 P C -1.045 176.251 177.300 -0.008 0.000 1.153 383 P CA 0.734 63.830 63.100 -0.006 0.000 0.777 383 P CB 0.423 32.120 31.700 -0.005 0.000 0.794 384 S N -2.720 112.975 115.700 -0.009 0.000 2.547 384 S HA 0.175 4.638 4.470 -0.012 0.000 0.270 384 S C -2.353 172.239 174.600 -0.013 0.000 1.150 384 S CA -0.223 57.971 58.200 -0.011 0.000 0.850 384 S CB 2.378 65.572 63.200 -0.009 0.000 1.118 384 S HN -0.624 7.630 8.310 -0.008 0.051 0.461 385 S N -0.068 115.622 115.700 -0.015 0.000 2.547 385 S HA 0.386 4.846 4.470 -0.017 0.000 0.270 385 S C -1.401 173.187 174.600 -0.021 0.000 1.150 385 S CA -0.422 57.767 58.200 -0.019 0.000 0.850 385 S CB 1.399 64.586 63.200 -0.022 0.000 1.118 385 S HN 0.048 8.349 8.310 -0.016 0.000 0.461 386 G N 0.000 108.786 108.800 -0.023 0.000 5.446 386 G HA2 0.000 nan 3.960 nan 0.000 0.244 386 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 386 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 386 G HN 0.000 8.276 8.290 -0.023 0.000 0.925