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 1nov_1_F DATA FIRST_RESID 364 DATA SEQUENCE ATFWERVRSI LKSGLNF 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.572 177.584 -0.020 0.000 1.274 364 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 364 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 365 T N -1.476 113.098 114.554 0.033 0.000 2.906 365 T HA 0.337 4.687 4.350 0.000 0.000 0.320 365 T C 0.823 175.589 174.700 0.110 0.000 1.088 365 T CA 0.632 62.798 62.100 0.110 0.000 1.120 365 T CB 0.192 69.155 68.868 0.158 0.000 1.000 365 T HN 0.509 nan 8.240 nan 0.000 0.550 366 F N 0.628 120.637 119.950 0.099 0.000 2.236 366 F HA -0.019 4.508 4.527 0.000 0.000 0.302 366 F C 1.999 177.892 175.800 0.154 0.000 1.073 366 F CA 1.233 59.294 58.000 0.103 0.000 1.336 366 F CB -0.192 38.874 39.000 0.110 0.000 1.040 366 F HN 0.776 nan 8.300 nan 0.000 0.507 367 W N 0.988 122.382 121.300 0.156 0.000 2.379 367 W HA -0.184 4.476 4.660 -0.000 0.000 0.307 367 W C 1.978 178.514 176.519 0.028 0.000 1.200 367 W CA 1.657 59.059 57.345 0.096 0.000 1.297 367 W CB -0.247 29.256 29.460 0.071 0.000 1.140 367 W HN 0.039 nan 8.180 nan 0.000 0.507 368 E N 0.071 120.199 120.200 -0.120 0.000 2.110 368 E HA -0.296 4.054 4.350 0.000 0.000 0.193 368 E C 2.100 178.527 176.600 -0.288 0.000 0.988 368 E CA 1.717 57.980 56.400 -0.229 0.000 0.804 368 E CB -0.361 29.286 29.700 -0.088 0.000 0.745 368 E HN 0.257 nan 8.360 nan 0.000 0.458 369 R N 0.927 121.267 120.500 -0.267 0.000 2.075 369 R HA -0.110 4.230 4.340 0.000 0.000 0.232 369 R C 2.129 178.234 176.300 -0.325 0.000 1.126 369 R CA 1.170 57.076 56.100 -0.323 0.000 0.963 369 R CB -0.465 29.540 30.300 -0.491 0.000 0.858 369 R HN -0.032 nan 8.270 nan 0.000 0.435 370 V N 1.531 121.250 119.914 -0.326 0.000 2.287 370 V HA -0.240 3.880 4.120 0.000 0.000 0.248 370 V C 2.528 178.383 176.094 -0.399 0.000 1.053 370 V CA 2.265 64.400 62.300 -0.276 0.000 1.027 370 V CB -0.561 31.144 31.823 -0.196 0.000 0.646 370 V HN 0.411 nan 8.190 nan 0.000 0.447 371 R N 0.759 120.886 120.500 -0.622 0.000 2.083 371 R HA -0.169 4.171 4.340 0.000 0.000 0.237 371 R C 2.542 178.678 176.300 -0.273 0.000 1.137 371 R CA 1.871 57.672 56.100 -0.498 0.000 0.951 371 R CB -0.705 29.267 30.300 -0.546 0.000 0.851 371 R HN 0.710 nan 8.270 nan 0.000 0.434 372 S N 0.625 116.184 115.700 -0.234 0.000 2.419 372 S HA -0.098 4.372 4.470 0.000 0.000 0.233 372 S C 1.990 176.515 174.600 -0.125 0.000 1.016 372 S CA 0.941 59.048 58.200 -0.156 0.000 0.974 372 S CB -0.389 62.727 63.200 -0.140 0.000 0.786 372 S HN 0.231 nan 8.310 nan 0.000 0.492 373 I N 1.054 121.544 120.570 -0.134 0.000 2.193 373 I HA -0.044 4.126 4.170 0.000 0.000 0.240 373 I C 2.560 178.632 176.117 -0.075 0.000 1.084 373 I CA 1.030 62.276 61.300 -0.091 0.000 1.365 373 I CB -0.353 37.601 38.000 -0.077 0.000 1.064 373 I HN 0.280 nan 8.210 nan 0.000 0.410 374 L N 0.959 122.126 121.223 -0.094 0.000 2.083 374 L HA -0.225 4.115 4.340 0.000 0.000 0.209 374 L C 2.465 179.298 176.870 -0.062 0.000 1.083 374 L CA 1.688 56.487 54.840 -0.070 0.000 0.752 374 L CB -0.216 41.786 42.059 -0.095 0.000 0.899 374 L HN 0.223 nan 8.230 nan 0.000 0.433 375 K N -0.754 119.596 120.400 -0.084 0.000 2.361 375 K HA -0.061 4.259 4.320 0.000 0.000 0.196 375 K C 2.105 178.674 176.600 -0.052 0.000 1.039 375 K CA 0.846 57.093 56.287 -0.066 0.000 1.001 375 K CB 0.212 32.662 32.500 -0.083 0.000 0.795 375 K HN 0.430 nan 8.250 nan 0.000 0.495 376 S N -0.518 115.150 115.700 -0.054 0.000 2.447 376 S HA 0.009 4.479 4.470 0.000 0.000 0.233 376 S C 0.805 175.386 174.600 -0.031 0.000 1.006 376 S CA 0.618 58.793 58.200 -0.042 0.000 0.957 376 S CB 0.075 63.249 63.200 -0.044 0.000 0.773 376 S HN 0.299 nan 8.310 nan 0.000 0.507 377 G N 1.043 109.826 108.800 -0.028 0.000 2.244 377 G HA2 0.003 3.963 3.960 0.000 0.000 0.236 377 G HA3 0.003 3.963 3.960 0.000 0.000 0.236 377 G C -0.097 174.794 174.900 -0.015 0.000 1.632 377 G CA -0.074 45.015 45.100 -0.019 0.000 1.231 377 G HN 0.326 nan 8.290 nan 0.000 0.635 378 L N 0.677 121.892 121.223 -0.013 0.000 2.191 378 L HA 0.094 4.434 4.340 0.000 0.000 0.212 378 L C 0.591 177.460 176.870 -0.002 0.000 1.103 378 L CA 1.476 56.312 54.840 -0.006 0.000 0.769 378 L CB -0.645 41.413 42.059 -0.002 0.000 0.908 378 L HN 0.552 nan 8.230 nan 0.000 0.438 379 N N 0.215 118.914 118.700 -0.002 0.000 2.499 379 N HA 0.478 5.218 4.740 0.000 0.000 0.281 379 N C -0.250 175.259 175.510 -0.001 0.000 1.098 379 N CA 0.816 53.866 53.050 -0.000 0.000 0.979 379 N CB 1.003 39.491 38.487 0.001 0.000 1.121 379 N HN 0.172 nan 8.380 nan 0.000 0.466 380 F N 0.000 119.950 119.950 -0.000 0.000 0.000 380 F HA 0.000 4.527 4.527 0.000 0.000 0.000 380 F CA 0.000 58.000 58.000 -0.001 0.000 0.000 380 F CB 0.000 38.999 39.000 -0.002 0.000 0.000 380 F HN 0.000 nan 8.300 nan 0.000 0.000