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 1jjo_1_F DATA FIRST_RESID 361 DATA SEQUENCE YPQVIVDHPF LYLIRNRKSG IILFMGRVMN PHH 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 361 Y HA 0.000 nan 4.550 nan 0.000 0.201 361 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 361 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 361 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 362 P HA 0.274 nan 4.420 nan 0.000 0.268 362 P C -0.795 176.513 177.300 0.013 0.000 1.205 362 P CA -0.184 62.926 63.100 0.016 0.000 0.771 362 P CB 0.745 32.431 31.700 -0.025 0.000 0.858 363 Q N 1.336 121.151 119.800 0.025 0.000 2.333 363 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 363 Q C -1.469 174.532 176.000 0.002 0.000 1.007 363 Q CA -0.625 55.191 55.803 0.022 0.000 0.810 363 Q CB 1.584 30.347 28.738 0.041 0.000 1.264 363 Q HN 0.240 nan 8.270 nan 0.000 0.452 364 V N 6.052 125.953 119.914 -0.020 0.000 2.327 364 V HA 0.534 4.654 4.120 -0.000 0.000 0.272 364 V C -1.401 174.660 176.094 -0.055 0.000 1.019 364 V CA -0.622 61.657 62.300 -0.036 0.000 0.814 364 V CB 0.691 32.478 31.823 -0.059 0.000 1.040 364 V HN 0.728 nan 8.190 nan 0.000 0.440 365 I N 6.505 127.059 120.570 -0.027 0.000 2.291 365 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 365 I C 0.491 176.576 176.117 -0.053 0.000 1.064 365 I CA 0.017 61.300 61.300 -0.028 0.000 1.269 365 I CB 1.589 39.599 38.000 0.017 0.000 1.418 365 I HN 0.434 nan 8.210 nan 0.000 0.485 366 V N 7.078 126.898 119.914 -0.157 0.000 2.056 366 V HA 0.155 4.275 4.120 -0.000 0.000 0.267 366 V C 0.525 176.528 176.094 -0.151 0.000 1.535 366 V CA -0.225 61.902 62.300 -0.288 0.000 1.475 366 V CB -0.545 30.916 31.823 -0.604 0.000 1.441 366 V HN 0.841 nan 8.190 nan 0.000 0.500 367 D N 2.409 122.815 120.400 0.011 0.000 2.358 367 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 367 D C 0.259 176.686 176.300 0.212 0.000 1.123 367 D CA 0.238 54.295 54.000 0.096 0.000 0.833 367 D CB -0.316 40.543 40.800 0.099 0.000 0.946 367 D HN 0.845 nan 8.370 nan 0.000 0.505 368 H N -4.362 114.762 119.070 0.089 0.000 3.014 368 H HA 0.589 5.145 4.556 -0.000 0.000 0.337 368 H C -3.026 172.441 175.328 0.233 0.000 1.320 368 H CA -2.015 54.108 56.048 0.126 0.000 1.128 368 H CB -0.119 29.692 29.762 0.081 0.000 1.862 368 H HN -0.349 nan 8.280 nan 0.000 0.536 369 P HA -0.060 nan 4.420 nan 0.000 0.263 369 P C -1.220 176.194 177.300 0.190 0.000 1.145 369 P CA 1.042 64.244 63.100 0.170 0.000 0.755 369 P CB -0.072 31.715 31.700 0.145 0.000 0.746 370 F N 1.273 121.202 119.950 -0.034 0.000 2.713 370 F HA 0.691 5.218 4.527 -0.001 0.000 0.311 370 F C -1.789 174.055 175.800 0.074 0.000 1.141 370 F CA -1.853 56.136 58.000 -0.019 0.000 0.939 370 F CB 0.522 39.481 39.000 -0.068 0.000 1.325 370 F HN 0.098 nan 8.300 nan 0.000 0.453 371 L N 1.324 122.645 121.223 0.163 0.000 2.330 371 L HA 0.921 5.261 4.340 -0.000 0.000 0.271 371 L C -1.028 176.033 176.870 0.318 0.000 1.013 371 L CA -1.212 53.684 54.840 0.093 0.000 0.816 371 L CB 1.347 43.430 42.059 0.039 0.000 1.287 371 L HN 0.846 nan 8.230 nan 0.000 0.435 372 Y N 0.392 120.725 120.300 0.055 0.000 2.665 372 Y HA 0.913 5.463 4.550 -0.001 0.000 0.336 372 Y C -1.601 174.348 175.900 0.082 0.000 1.085 372 Y CA -2.163 56.010 58.100 0.122 0.000 1.096 372 Y CB 1.424 39.998 38.460 0.190 0.000 1.301 372 Y HN 0.512 nan 8.280 nan 0.000 0.493 373 L N 2.898 124.260 121.223 0.232 0.000 2.555 373 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 373 L C -1.381 175.600 176.870 0.185 0.000 0.972 373 L CA -0.329 54.582 54.840 0.118 0.000 0.876 373 L CB 1.832 43.934 42.059 0.071 0.000 1.216 373 L HN 0.572 nan 8.230 nan 0.000 0.415 374 I N 4.114 124.818 120.570 0.222 0.000 2.294 374 I HA 0.335 4.504 4.170 -0.000 0.000 0.295 374 I C 0.434 176.634 176.117 0.140 0.000 1.098 374 I CA -0.059 61.374 61.300 0.222 0.000 1.277 374 I CB 0.147 38.343 38.000 0.328 0.000 1.434 374 I HN 0.696 nan 8.210 nan 0.000 0.498 375 R N 4.712 125.267 120.500 0.093 0.000 2.867 375 R HA 0.491 4.831 4.340 -0.000 0.000 0.268 375 R C -0.700 175.623 176.300 0.039 0.000 1.014 375 R CA -0.882 55.248 56.100 0.050 0.000 0.946 375 R CB 1.819 32.139 30.300 0.034 0.000 1.208 375 R HN 0.421 nan 8.270 nan 0.000 0.477 376 N N 0.811 119.524 118.700 0.021 0.000 2.479 376 N HA 0.090 4.830 4.740 -0.000 0.000 0.285 376 N C -0.054 175.462 175.510 0.011 0.000 1.075 376 N CA -0.289 52.770 53.050 0.015 0.000 0.967 376 N CB 1.749 40.240 38.487 0.006 0.000 1.137 376 N HN 0.706 nan 8.380 nan 0.000 0.472 377 R N 3.381 123.888 120.500 0.012 0.000 2.056 377 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 377 R C 1.787 178.089 176.300 0.005 0.000 1.187 377 R CA 1.329 57.434 56.100 0.009 0.000 0.932 377 R CB -0.810 29.495 30.300 0.009 0.000 0.821 377 R HN 0.562 nan 8.270 nan 0.000 0.449 378 K N 0.339 120.741 120.400 0.004 0.000 2.169 378 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 378 K C 1.806 178.406 176.600 -0.000 0.000 1.050 378 K CA 2.552 58.840 56.287 0.002 0.000 0.935 378 K CB -0.542 31.959 32.500 0.001 0.000 0.722 378 K HN 0.519 nan 8.250 nan 0.000 0.468 379 S N -2.591 113.108 115.700 -0.001 0.000 2.468 379 S HA 0.164 4.634 4.470 -0.000 0.000 0.226 379 S C 1.422 176.019 174.600 -0.005 0.000 1.051 379 S CA 0.923 59.120 58.200 -0.004 0.000 0.943 379 S CB 0.375 63.571 63.200 -0.007 0.000 0.810 379 S HN 0.524 nan 8.310 nan 0.000 0.509 380 G N 2.074 110.872 108.800 -0.003 0.000 2.141 380 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 380 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 380 G C 0.066 174.960 174.900 -0.009 0.000 0.982 380 G CA 0.148 45.246 45.100 -0.004 0.000 0.662 380 G HN 1.090 nan 8.290 nan 0.000 0.527 381 I N -1.086 119.476 120.570 -0.014 0.000 2.472 381 I HA 0.710 4.879 4.170 -0.000 0.000 0.290 381 I C 0.600 176.700 176.117 -0.028 0.000 1.016 381 I CA -1.153 60.132 61.300 -0.025 0.000 1.348 381 I CB 0.930 38.910 38.000 -0.033 0.000 1.417 381 I HN -0.011 nan 8.210 nan 0.000 0.521 382 I N 5.386 125.932 120.570 -0.040 0.000 2.342 382 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 382 I C 0.432 176.493 176.117 -0.093 0.000 1.010 382 I CA -0.408 60.866 61.300 -0.044 0.000 1.308 382 I CB 1.516 39.491 38.000 -0.042 0.000 1.400 382 I HN 0.646 nan 8.210 nan 0.000 0.488 383 L N 6.441 127.607 121.223 -0.096 0.000 2.115 383 L HA 0.241 4.581 4.340 -0.000 0.000 0.200 383 L C 0.048 176.658 176.870 -0.435 0.000 1.094 383 L CA 1.451 56.137 54.840 -0.258 0.000 0.769 383 L CB -0.410 41.561 42.059 -0.146 0.000 0.931 383 L HN 0.314 nan 8.230 nan 0.000 0.455 384 F N -0.980 118.962 119.950 -0.013 0.000 2.508 384 F HA 0.647 5.174 4.527 -0.000 0.000 0.325 384 F C 0.084 175.810 175.800 -0.123 0.000 1.090 384 F CA -0.549 57.425 58.000 -0.043 0.000 0.945 384 F CB 1.684 40.691 39.000 0.013 0.000 1.156 384 F HN -0.140 nan 8.300 nan 0.000 0.463 385 M N 1.626 121.213 119.600 -0.022 0.000 2.575 385 M HA 0.808 5.288 4.480 -0.000 0.000 0.284 385 M C -0.814 175.255 176.300 -0.386 0.000 1.253 385 M CA -0.146 55.015 55.300 -0.232 0.000 0.861 385 M CB 2.666 35.190 32.600 -0.127 0.000 1.733 385 M HN 0.786 nan 8.290 nan 0.000 0.462 386 G N 2.305 110.769 108.800 -0.560 0.000 2.327 386 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 386 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 386 G C -2.354 172.316 174.900 -0.383 0.000 1.290 386 G CA -0.961 43.874 45.100 -0.442 0.000 0.857 386 G HN 0.985 nan 8.290 nan 0.000 0.520 387 R N -1.470 118.924 120.500 -0.178 0.000 2.795 387 R HA 0.776 5.116 4.340 -0.000 0.000 0.275 387 R C -1.638 174.570 176.300 -0.153 0.000 0.981 387 R CA -0.892 55.129 56.100 -0.132 0.000 0.917 387 R CB 2.235 32.472 30.300 -0.104 0.000 1.202 387 R HN 0.512 nan 8.270 nan 0.000 0.469 388 V N 4.203 123.853 119.914 -0.440 0.000 2.275 388 V HA 0.162 4.281 4.120 -0.000 0.000 0.272 388 V C 0.726 176.665 176.094 -0.259 0.000 1.028 388 V CA -0.679 61.364 62.300 -0.429 0.000 0.810 388 V CB 1.173 32.486 31.823 -0.850 0.000 1.043 388 V HN 0.856 nan 8.190 nan 0.000 0.453 389 M N 1.851 121.390 119.600 -0.100 0.000 2.248 389 M HA 0.121 4.601 4.480 -0.000 0.000 0.265 389 M C 0.944 177.255 176.300 0.017 0.000 1.079 389 M CA 1.104 56.389 55.300 -0.024 0.000 1.150 389 M CB -0.473 32.123 32.600 -0.007 0.000 1.366 389 M HN 0.637 nan 8.290 nan 0.000 0.433 390 N N 1.820 120.534 118.700 0.024 0.000 2.479 390 N HA 0.209 4.949 4.740 -0.000 0.000 0.261 390 N C -1.994 173.565 175.510 0.081 0.000 0.979 390 N CA -1.141 51.949 53.050 0.067 0.000 0.930 390 N CB 2.440 40.972 38.487 0.076 0.000 1.172 390 N HN -0.061 nan 8.380 nan 0.000 0.499 391 P HA -0.041 nan 4.420 nan 0.000 0.241 391 P C -0.100 177.263 177.300 0.105 0.000 1.191 391 P CA 0.394 63.553 63.100 0.099 0.000 0.771 391 P CB 0.108 31.881 31.700 0.122 0.000 0.929 392 H N 1.187 120.295 119.070 0.064 0.000 2.886 392 H HA 0.261 4.817 4.556 -0.000 0.000 0.329 392 H C 0.101 175.520 175.328 0.152 0.000 1.044 392 H CA 1.113 57.207 56.048 0.078 0.000 1.456 392 H CB -0.165 29.627 29.762 0.051 0.000 1.464 392 H HN 0.233 nan 8.280 nan 0.000 0.573 393 H N 0.000 118.627 119.070 -0.738 0.000 2.539 393 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 393 H CA 0.000 55.776 56.048 -0.453 0.000 1.023 393 H CB 0.000 29.657 29.762 -0.175 0.000 1.292 393 H HN 0.000 nan 8.280 nan 0.000 0.496