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 2jog_1_B DATA FIRST_RESID 376 DATA SEQUENCE GPHPVIVITG PHEELE 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 376 G HA2 0.000 nan 3.960 nan 0.000 0.244 376 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 376 G C 0.000 174.948 174.900 0.079 0.000 0.946 376 G CA 0.000 45.130 45.100 0.049 0.000 0.502 377 P HA 0.163 4.631 4.420 0.081 0.000 0.271 377 P C -0.762 176.618 177.300 0.132 0.000 1.233 377 P CA -0.074 63.076 63.100 0.083 0.000 0.764 377 P CB 0.699 32.429 31.700 0.049 0.000 0.825 378 H N 4.422 123.492 119.070 0.001 0.000 2.251 378 H HA -0.179 4.378 4.556 0.001 0.000 0.294 378 H C -0.501 174.827 175.328 0.001 0.000 1.078 378 H CA 1.649 57.697 56.048 0.001 0.000 1.246 378 H CB -1.152 28.610 29.762 0.001 0.000 1.358 378 H HN 0.310 8.733 8.280 0.240 0.000 0.488 379 P HA -0.006 4.439 4.420 0.041 0.000 0.296 379 P C -0.934 176.386 177.300 0.033 0.000 1.295 379 P CA -0.669 62.466 63.100 0.059 0.000 0.754 379 P CB 0.584 32.318 31.700 0.056 0.000 1.311 380 V N -0.903 119.023 119.914 0.021 0.000 2.834 380 V HA -0.064 4.061 4.120 0.010 0.000 0.301 380 V C -0.349 175.755 176.094 0.016 0.000 1.066 380 V CA 0.483 62.791 62.300 0.013 0.000 1.052 380 V CB 0.051 31.878 31.823 0.008 0.000 1.021 380 V HN -0.066 8.136 8.190 0.021 0.000 0.480 381 I N 3.926 124.503 120.570 0.013 0.000 2.753 381 I HA 0.189 4.367 4.170 0.012 0.000 0.291 381 I C -1.347 174.775 176.117 0.010 0.000 1.425 381 I CA -0.073 61.234 61.300 0.013 0.000 1.039 381 I CB 2.679 40.688 38.000 0.016 0.000 1.349 381 I HN -0.287 7.929 8.210 0.010 0.000 0.430 382 V N 5.564 125.483 119.914 0.009 0.000 3.156 382 V HA 0.691 4.815 4.120 0.007 0.000 0.310 382 V C -1.619 174.479 176.094 0.008 0.000 1.234 382 V CA -1.587 60.718 62.300 0.007 0.000 1.065 382 V CB 2.870 34.697 31.823 0.006 0.000 1.088 382 V HN 0.313 8.509 8.190 0.009 0.000 0.451 383 I N -0.078 120.497 120.570 0.007 0.000 2.753 383 I HA 0.367 4.543 4.170 0.009 0.000 0.291 383 I C -1.036 175.086 176.117 0.008 0.000 1.425 383 I CA 0.304 61.609 61.300 0.008 0.000 1.039 383 I CB 2.815 40.820 38.000 0.008 0.000 1.349 383 I HN 0.709 8.923 8.210 0.006 0.000 0.430 384 T N 4.664 119.224 114.554 0.010 0.000 2.884 384 T HA 0.473 4.827 4.350 0.007 0.000 0.277 384 T C -0.846 173.861 174.700 0.010 0.000 0.976 384 T CA -0.949 61.157 62.100 0.010 0.000 0.956 384 T CB 0.957 69.833 68.868 0.013 0.000 1.113 384 T HN 0.367 8.614 8.240 0.011 0.000 0.554 385 G N 0.131 108.936 108.800 0.008 0.000 2.477 385 G HA2 0.133 4.100 3.960 0.012 0.000 0.304 385 G HA3 0.133 4.092 3.960 -0.001 0.000 0.304 385 G C -1.565 173.346 174.900 0.018 0.000 1.175 385 G CA -1.048 44.056 45.100 0.007 0.000 0.907 385 G HN 0.098 8.392 8.290 0.006 0.000 0.509 386 P HA 0.051 4.506 4.420 0.058 0.000 0.282 386 P C -0.986 176.351 177.300 0.061 0.000 1.286 386 P CA -0.918 62.210 63.100 0.047 0.000 0.777 386 P CB 1.212 32.935 31.700 0.038 0.000 1.184 387 H N -2.561 116.510 119.070 0.001 0.000 2.648 387 H HA 0.097 4.653 4.556 0.001 0.000 0.265 387 H C -1.016 174.313 175.328 0.001 0.000 0.961 387 H CA 0.663 56.711 56.048 0.001 0.000 1.185 387 H CB 1.148 30.910 29.762 0.001 0.000 1.449 387 H HN -0.080 8.300 8.280 0.166 0.000 0.523 388 E N 0.372 120.631 120.200 0.098 0.000 2.716 388 E HA -0.047 4.312 4.350 0.016 0.000 0.379 388 E C -1.702 174.924 176.600 0.043 0.000 0.969 388 E CA -0.163 56.273 56.400 0.061 0.000 0.735 388 E CB 0.667 30.433 29.700 0.109 0.000 1.498 388 E HN 0.018 8.436 8.360 0.098 0.000 0.395 389 E N 4.439 124.652 120.200 0.021 0.000 2.502 389 E HA -0.162 4.200 4.350 0.019 0.000 0.261 389 E C -1.172 175.438 176.600 0.017 0.000 0.974 389 E CA 0.335 56.745 56.400 0.017 0.000 0.936 389 E CB 0.743 30.448 29.700 0.008 0.000 0.926 389 E HN 0.142 8.508 8.360 0.010 0.000 0.459 390 L N 4.526 125.758 121.223 0.016 0.000 2.296 390 L HA 0.121 4.470 4.340 0.015 0.000 0.193 390 L C 0.183 177.058 176.870 0.010 0.000 1.123 390 L CA 1.703 56.552 54.840 0.014 0.000 0.805 390 L CB 0.385 42.452 42.059 0.014 0.000 1.004 390 L HN 0.111 8.350 8.230 0.016 0.000 0.478 391 E N 0.000 120.205 120.200 0.008 0.000 2.725 391 E HA 0.000 4.354 4.350 0.006 0.000 0.291 391 E CA 0.000 56.404 56.400 0.006 0.000 0.976 391 E CB 0.000 29.703 29.700 0.006 0.000 0.812 391 E HN 0.000 8.366 8.360 0.009 0.000 0.440