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_E 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 0.000 177.595 177.584 0.018 0.000 1.274 364 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 364 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 365 T N -0.752 113.837 114.554 0.059 0.000 2.855 365 T HA 0.285 4.635 4.350 -0.000 0.000 0.322 365 T C 0.931 175.710 174.700 0.132 0.000 1.088 365 T CA 0.808 62.984 62.100 0.126 0.000 1.104 365 T CB -0.015 68.951 68.868 0.164 0.000 0.996 365 T HN 0.925 nan 8.240 nan 0.000 0.549 366 F N 0.289 120.297 119.950 0.098 0.000 2.202 366 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 366 F C 2.086 177.969 175.800 0.138 0.000 1.082 366 F CA 1.244 59.304 58.000 0.099 0.000 1.313 366 F CB -0.165 38.901 39.000 0.110 0.000 1.024 366 F HN 0.756 nan 8.300 nan 0.000 0.495 367 W N 1.131 122.527 121.300 0.161 0.000 2.381 367 W HA -0.184 4.476 4.660 -0.000 0.000 0.301 367 W C 1.894 178.423 176.519 0.017 0.000 1.205 367 W CA 1.668 59.069 57.345 0.094 0.000 1.285 367 W CB -0.217 29.289 29.460 0.075 0.000 1.133 367 W HN 0.077 nan 8.180 nan 0.000 0.521 368 E N -0.013 120.152 120.200 -0.059 0.000 2.153 368 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 368 E C 2.158 178.601 176.600 -0.262 0.000 0.988 368 E CA 1.762 58.062 56.400 -0.166 0.000 0.811 368 E CB -0.229 29.442 29.700 -0.049 0.000 0.746 368 E HN 0.420 nan 8.360 nan 0.000 0.466 369 R N 0.289 120.618 120.500 -0.285 0.000 2.127 369 R HA 0.013 4.353 4.340 -0.000 0.000 0.217 369 R C 2.065 178.146 176.300 -0.365 0.000 1.074 369 R CA 0.693 56.597 56.100 -0.327 0.000 0.991 369 R CB -0.409 29.644 30.300 -0.412 0.000 0.895 369 R HN -0.059 nan 8.270 nan 0.000 0.450 370 V N 1.681 121.337 119.914 -0.430 0.000 2.407 370 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 370 V C 2.575 178.353 176.094 -0.528 0.000 1.055 370 V CA 1.850 63.893 62.300 -0.430 0.000 1.049 370 V CB -0.573 30.963 31.823 -0.478 0.000 0.662 370 V HN 0.354 nan 8.190 nan 0.000 0.455 371 R N 0.686 120.780 120.500 -0.677 0.000 2.082 371 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 371 R C 2.674 178.805 176.300 -0.282 0.000 1.136 371 R CA 1.986 57.782 56.100 -0.507 0.000 0.935 371 R CB -0.758 29.272 30.300 -0.450 0.000 0.842 371 R HN 0.701 nan 8.270 nan 0.000 0.430 372 S N 0.998 116.556 115.700 -0.237 0.000 2.392 372 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 372 S C 2.052 176.570 174.600 -0.138 0.000 1.041 372 S CA 1.410 59.514 58.200 -0.160 0.000 1.026 372 S CB -0.678 62.436 63.200 -0.144 0.000 0.845 372 S HN 0.273 nan 8.310 nan 0.000 0.465 373 I N 1.443 121.918 120.570 -0.158 0.000 2.286 373 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 373 I C 2.443 178.501 176.117 -0.098 0.000 1.115 373 I CA 1.150 62.380 61.300 -0.117 0.000 1.392 373 I CB -0.491 37.439 38.000 -0.116 0.000 1.065 373 I HN 0.277 nan 8.210 nan 0.000 0.418 374 L N 0.514 121.663 121.223 -0.122 0.000 2.027 374 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 374 L C 2.568 179.397 176.870 -0.069 0.000 1.074 374 L CA 1.482 56.268 54.840 -0.089 0.000 0.745 374 L CB -0.658 41.337 42.059 -0.106 0.000 0.898 374 L HN 0.150 nan 8.230 nan 0.000 0.433 375 K N 0.262 120.613 120.400 -0.082 0.000 2.103 375 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 375 K C 2.313 178.884 176.600 -0.049 0.000 1.048 375 K CA 1.755 58.005 56.287 -0.061 0.000 0.930 375 K CB -0.273 32.186 32.500 -0.068 0.000 0.716 375 K HN 0.407 nan 8.250 nan 0.000 0.444 376 S N -0.178 115.489 115.700 -0.056 0.000 2.423 376 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 376 S C 0.863 175.443 174.600 -0.033 0.000 1.014 376 S CA 0.490 58.663 58.200 -0.044 0.000 0.965 376 S CB -0.066 63.105 63.200 -0.049 0.000 0.785 376 S HN 0.390 nan 8.310 nan 0.000 0.495 377 G N 0.012 108.793 108.800 -0.032 0.000 2.462 377 G HA2 0.302 4.262 3.960 -0.000 0.000 0.424 377 G HA3 0.302 4.262 3.960 -0.000 0.000 0.424 377 G C -1.641 173.248 174.900 -0.018 0.000 1.573 377 G CA -0.668 44.418 45.100 -0.022 0.000 0.913 377 G HN 0.514 nan 8.290 nan 0.000 0.672 378 L N 2.470 123.685 121.223 -0.012 0.000 2.491 378 L HA 0.612 4.952 4.340 -0.000 0.000 0.267 378 L C 1.030 177.898 176.870 -0.004 0.000 0.971 378 L CA 0.042 54.878 54.840 -0.007 0.000 0.857 378 L CB 1.231 43.287 42.059 -0.005 0.000 1.226 378 L HN 0.980 nan 8.230 nan 0.000 0.408 379 N N 4.204 122.902 118.700 -0.004 0.000 2.132 379 N HA 0.248 4.988 4.740 -0.000 0.000 0.187 379 N C 0.953 176.463 175.510 0.000 0.000 1.038 379 N CA 1.651 54.700 53.050 -0.002 0.000 0.846 379 N CB -0.442 38.043 38.487 -0.003 0.000 1.012 379 N HN 1.036 nan 8.380 nan 0.000 0.429 380 F N 0.000 119.951 119.950 0.001 0.000 0.000 380 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 380 F CA 0.000 58.002 58.000 0.003 0.000 0.000 380 F CB 0.000 39.003 39.000 0.004 0.000 0.000 380 F HN 0.000 nan 8.300 nan 0.000 0.000