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 2riv_1_B DATA FIRST_RESID 362 DATA SEQUENCE HPIIQIDRSF MLLILERSTR SILFLGKVVN PTEA 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 362 H HA 0.000 nan 4.556 nan 0.000 0.296 362 H C 0.000 175.323 175.328 -0.009 0.000 0.993 362 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 362 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 363 P HA 0.287 nan 4.420 nan 0.000 0.268 363 P C -0.007 177.320 177.300 0.045 0.000 1.205 363 P CA -0.155 62.979 63.100 0.056 0.000 0.771 363 P CB 1.039 32.761 31.700 0.037 0.000 0.858 364 I N 2.638 123.223 120.570 0.025 0.000 2.353 364 I HA 0.318 4.487 4.170 -0.000 0.000 0.293 364 I C 0.382 176.497 176.117 -0.002 0.000 0.992 364 I CA -0.635 60.672 61.300 0.012 0.000 1.268 364 I CB 0.901 38.905 38.000 0.007 0.000 1.387 364 I HN 0.192 nan 8.210 nan 0.000 0.478 365 I N 6.421 126.982 120.570 -0.015 0.000 2.410 365 I HA 0.296 4.465 4.170 -0.000 0.000 0.286 365 I C -0.619 175.471 176.117 -0.046 0.000 1.009 365 I CA -0.454 60.827 61.300 -0.031 0.000 1.111 365 I CB 1.404 39.380 38.000 -0.040 0.000 1.262 365 I HN 0.519 nan 8.210 nan 0.000 0.443 366 Q N 6.434 126.206 119.800 -0.046 0.000 2.357 366 Q HA 0.449 4.789 4.340 -0.000 0.000 0.266 366 Q C -0.692 175.262 176.000 -0.077 0.000 1.021 366 Q CA -0.759 55.012 55.803 -0.053 0.000 0.784 366 Q CB 2.570 31.291 28.738 -0.029 0.000 1.243 366 Q HN 0.500 nan 8.270 nan 0.000 0.465 367 I N 4.177 124.666 120.570 -0.134 0.000 2.213 367 I HA 0.029 4.198 4.170 -0.000 0.000 0.295 367 I C 0.214 176.265 176.117 -0.110 0.000 1.172 367 I CA 0.209 61.375 61.300 -0.223 0.000 1.443 367 I CB -0.559 37.150 38.000 -0.486 0.000 1.491 367 I HN 0.631 nan 8.210 nan 0.000 0.652 368 D N 4.906 125.292 120.400 -0.023 0.000 2.599 368 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 368 D C 0.350 176.686 176.300 0.060 0.000 1.313 368 D CA -0.382 53.631 54.000 0.022 0.000 0.815 368 D CB 0.636 41.440 40.800 0.006 0.000 1.077 368 D HN 0.550 nan 8.370 nan 0.000 0.492 369 R N -2.224 118.339 120.500 0.106 0.000 2.762 369 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 369 R C -1.029 175.401 176.300 0.217 0.000 1.038 369 R CA -0.852 55.321 56.100 0.121 0.000 0.906 369 R CB 0.076 30.422 30.300 0.075 0.000 1.259 369 R HN -0.190 nan 8.270 nan 0.000 0.457 370 S N 0.673 116.458 115.700 0.143 0.000 2.558 370 S HA 0.245 4.715 4.470 -0.000 0.000 0.293 370 S C -0.561 174.168 174.600 0.215 0.000 1.292 370 S CA 0.164 58.430 58.200 0.109 0.000 1.063 370 S CB -0.420 62.797 63.200 0.027 0.000 0.831 370 S HN 0.373 nan 8.310 nan 0.000 0.499 371 F N -0.034 119.918 119.950 0.004 0.000 2.645 371 F HA 0.715 5.241 4.527 -0.001 0.000 0.310 371 F C -0.824 174.981 175.800 0.008 0.000 1.102 371 F CA -1.495 56.509 58.000 0.006 0.000 0.952 371 F CB 1.068 40.071 39.000 0.005 0.000 1.326 371 F HN 0.284 nan 8.300 nan 0.000 0.456 372 M N 2.558 122.251 119.600 0.155 0.000 2.409 372 M HA 0.609 5.089 4.480 -0.000 0.000 0.329 372 M C -1.536 174.887 176.300 0.205 0.000 1.180 372 M CA -0.977 54.362 55.300 0.065 0.000 1.053 372 M CB 1.949 34.583 32.600 0.057 0.000 1.586 372 M HN 0.700 nan 8.290 nan 0.000 0.461 373 L N 3.259 124.550 121.223 0.114 0.000 2.436 373 L HA 0.662 5.002 4.340 -0.000 0.000 0.268 373 L C -2.050 174.888 176.870 0.113 0.000 0.974 373 L CA -0.403 54.539 54.840 0.171 0.000 0.826 373 L CB 1.768 43.947 42.059 0.200 0.000 1.291 373 L HN 0.533 nan 8.230 nan 0.000 0.406 374 L N 5.775 127.065 121.223 0.112 0.000 2.365 374 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 374 L C -0.664 176.274 176.870 0.114 0.000 1.000 374 L CA -0.159 54.742 54.840 0.102 0.000 0.819 374 L CB 1.949 44.052 42.059 0.073 0.000 1.284 374 L HN 0.461 nan 8.230 nan 0.000 0.418 375 I N 3.986 124.648 120.570 0.153 0.000 2.362 375 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 375 I C -0.942 175.251 176.117 0.128 0.000 0.994 375 I CA -0.460 60.938 61.300 0.162 0.000 1.158 375 I CB 1.442 39.603 38.000 0.268 0.000 1.315 375 I HN 0.342 nan 8.210 nan 0.000 0.451 376 L N 5.979 127.253 121.223 0.084 0.000 2.362 376 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 376 L C 0.031 176.928 176.870 0.045 0.000 1.002 376 L CA -0.492 54.378 54.840 0.051 0.000 0.818 376 L CB 1.755 43.836 42.059 0.036 0.000 1.298 376 L HN 0.489 nan 8.230 nan 0.000 0.420 377 E N 2.517 122.734 120.200 0.028 0.000 2.227 377 E HA 0.257 4.607 4.350 -0.000 0.000 0.282 377 E C 0.276 176.885 176.600 0.015 0.000 1.015 377 E CA -0.251 56.163 56.400 0.023 0.000 0.823 377 E CB 1.351 31.060 29.700 0.015 0.000 1.081 377 E HN 0.508 nan 8.360 nan 0.000 0.396 378 R N 1.524 122.033 120.500 0.015 0.000 2.075 378 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 378 R C 2.257 178.561 176.300 0.007 0.000 1.114 378 R CA 1.461 57.568 56.100 0.011 0.000 0.972 378 R CB -0.103 30.203 30.300 0.011 0.000 0.869 378 R HN 0.587 nan 8.270 nan 0.000 0.437 379 S N 0.172 115.875 115.700 0.006 0.000 2.402 379 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 379 S C 1.950 176.551 174.600 0.001 0.000 1.021 379 S CA 1.641 59.843 58.200 0.003 0.000 0.974 379 S CB -0.278 62.924 63.200 0.003 0.000 0.800 379 S HN 0.435 nan 8.310 nan 0.000 0.484 380 T N -2.116 112.438 114.554 -0.000 0.000 3.023 380 T HA 0.363 4.713 4.350 -0.000 0.000 0.253 380 T C 0.603 175.301 174.700 -0.004 0.000 1.038 380 T CA -0.199 61.898 62.100 -0.004 0.000 0.962 380 T CB -0.391 68.472 68.868 -0.008 0.000 1.018 380 T HN 0.436 nan 8.240 nan 0.000 0.521 381 R N 0.749 121.249 120.500 -0.001 0.000 3.641 381 R HA -0.113 4.227 4.340 -0.000 0.000 0.286 381 R C -0.692 175.606 176.300 -0.003 0.000 1.153 381 R CA 0.472 56.573 56.100 0.001 0.000 0.775 381 R CB -2.607 27.694 30.300 0.001 0.000 1.215 381 R HN 0.407 nan 8.270 nan 0.000 0.474 382 S N 0.798 116.493 115.700 -0.008 0.000 2.537 382 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 382 S C 0.760 175.348 174.600 -0.020 0.000 1.272 382 S CA -0.576 57.611 58.200 -0.020 0.000 1.050 382 S CB 0.992 64.173 63.200 -0.032 0.000 0.961 382 S HN 0.182 nan 8.310 nan 0.000 0.496 383 I N 4.510 125.064 120.570 -0.027 0.000 2.421 383 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 383 I C 0.949 177.012 176.117 -0.090 0.000 1.089 383 I CA -0.029 61.255 61.300 -0.026 0.000 1.354 383 I CB 0.312 38.304 38.000 -0.015 0.000 1.413 383 I HN 0.650 nan 8.210 nan 0.000 0.513 384 L N 6.269 127.430 121.223 -0.104 0.000 2.127 384 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 384 L C -0.036 176.424 176.870 -0.682 0.000 1.080 384 L CA 1.067 55.705 54.840 -0.337 0.000 0.768 384 L CB -0.036 41.919 42.059 -0.174 0.000 0.924 384 L HN 0.383 nan 8.230 nan 0.000 0.444 385 F N -0.744 119.210 119.950 0.008 0.000 2.588 385 F HA 0.594 5.122 4.527 0.000 0.000 0.310 385 F C -0.631 175.173 175.800 0.007 0.000 1.082 385 F CA -0.863 57.141 58.000 0.006 0.000 0.929 385 F CB 2.154 41.159 39.000 0.008 0.000 1.254 385 F HN -0.358 nan 8.300 nan 0.000 0.455 386 L N 1.547 122.876 121.223 0.178 0.000 2.455 386 L HA 0.995 5.335 4.340 -0.000 0.000 0.264 386 L C -0.717 176.197 176.870 0.073 0.000 0.968 386 L CA -0.056 54.843 54.840 0.098 0.000 0.827 386 L CB 2.040 44.128 42.059 0.048 0.000 1.317 386 L HN 0.741 nan 8.230 nan 0.000 0.407 387 G N 2.662 111.484 108.800 0.036 0.000 2.600 387 G HA2 0.500 4.460 3.960 -0.000 0.000 0.293 387 G HA3 0.500 4.460 3.960 -0.000 0.000 0.293 387 G C -2.152 172.703 174.900 -0.076 0.000 1.408 387 G CA -0.772 44.318 45.100 -0.017 0.000 0.782 387 G HN 0.662 nan 8.290 nan 0.000 0.482 388 K N -0.078 120.243 120.400 -0.132 0.000 2.507 388 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 388 K C -1.464 174.952 176.600 -0.306 0.000 0.943 388 K CA -0.612 55.545 56.287 -0.216 0.000 0.794 388 K CB 2.400 34.824 32.500 -0.127 0.000 1.188 388 K HN 0.308 nan 8.250 nan 0.000 0.428 389 V N 5.378 124.942 119.914 -0.584 0.000 2.328 389 V HA 0.159 4.279 4.120 -0.000 0.000 0.278 389 V C 0.671 176.546 176.094 -0.365 0.000 1.021 389 V CA -0.507 61.465 62.300 -0.547 0.000 0.838 389 V CB 1.161 32.454 31.823 -0.884 0.000 0.999 389 V HN 0.750 nan 8.190 nan 0.000 0.447 390 V N 3.153 122.961 119.914 -0.178 0.000 2.690 390 V HA 0.213 4.332 4.120 -0.000 0.000 0.240 390 V C 0.742 176.811 176.094 -0.042 0.000 1.078 390 V CA 0.712 62.961 62.300 -0.085 0.000 1.102 390 V CB 0.099 31.885 31.823 -0.061 0.000 0.800 390 V HN 0.828 nan 8.190 nan 0.000 0.479 391 N N 0.831 119.504 118.700 -0.044 0.000 2.617 391 N HA 0.279 5.019 4.740 -0.000 0.000 0.263 391 N C -2.129 173.373 175.510 -0.014 0.000 1.074 391 N CA -1.798 51.243 53.050 -0.015 0.000 0.841 391 N CB 1.986 40.465 38.487 -0.012 0.000 1.221 391 N HN 0.043 nan 8.380 nan 0.000 0.529 392 P HA 0.009 nan 4.420 nan 0.000 0.239 392 P C 0.577 177.884 177.300 0.012 0.000 1.184 392 P CA 0.829 63.940 63.100 0.018 0.000 0.760 392 P CB 0.089 31.829 31.700 0.067 0.000 0.884 393 T N -4.501 110.058 114.554 0.008 0.000 3.085 393 T HA 0.157 4.507 4.350 -0.000 0.000 0.264 393 T C 0.461 175.160 174.700 -0.001 0.000 1.019 393 T CA -0.419 61.684 62.100 0.005 0.000 0.910 393 T CB -0.327 68.545 68.868 0.008 0.000 1.059 393 T HN -0.003 nan 8.240 nan 0.000 0.542 394 E N 1.653 121.849 120.200 -0.006 0.000 2.417 394 E HA 0.467 4.817 4.350 -0.000 0.000 0.261 394 E C 0.555 177.150 176.600 -0.009 0.000 1.000 394 E CA -0.213 56.182 56.400 -0.009 0.000 0.919 394 E CB 0.445 30.136 29.700 -0.015 0.000 0.955 394 E HN 0.569 nan 8.360 nan 0.000 0.455 395 A N 0.000 122.816 122.820 -0.007 0.000 2.254 395 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 395 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 395 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486