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 2z2q_1_F DATA FIRST_RESID 364 DATA SEQUENCE ASMWERVKSI IKSSLAAA 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 0.000 177.599 177.584 0.025 0.000 1.274 364 A CA 0.000 52.044 52.037 0.012 0.000 0.836 364 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 365 S N 2.232 117.958 115.700 0.044 0.000 2.576 365 S HA 0.299 4.769 4.470 0.000 0.000 0.272 365 S C 1.339 175.987 174.600 0.080 0.000 1.352 365 S CA 0.533 58.774 58.200 0.069 0.000 1.021 365 S CB 0.373 63.631 63.200 0.098 0.000 0.887 365 S HN 1.439 nan 8.310 nan 0.000 0.542 366 M N 1.862 121.521 119.600 0.098 0.000 2.080 366 M HA -0.048 4.432 4.480 0.000 0.000 0.260 366 M C 1.701 178.094 176.300 0.156 0.000 1.068 366 M CA 1.695 57.057 55.300 0.104 0.000 1.109 366 M CB -1.047 31.618 32.600 0.108 0.000 1.342 366 M HN 0.905 nan 8.290 nan 0.000 0.405 367 W N 0.796 122.096 121.300 -0.000 0.000 2.338 367 W HA -0.243 4.417 4.660 -0.000 0.000 0.304 367 W C 1.755 178.274 176.519 -0.000 0.000 1.212 367 W CA 1.558 58.903 57.345 -0.000 0.000 1.264 367 W CB -0.160 29.300 29.460 -0.000 0.000 1.142 367 W HN 0.213 nan 8.180 nan 0.000 0.512 368 E N 0.346 120.546 120.200 0.001 0.000 2.058 368 E HA -0.261 4.089 4.350 0.000 0.000 0.194 368 E C 2.116 178.600 176.600 -0.193 0.000 0.997 368 E CA 1.381 57.700 56.400 -0.136 0.000 0.801 368 E CB -0.725 28.966 29.700 -0.015 0.000 0.746 368 E HN 0.356 nan 8.360 nan 0.000 0.450 369 R N 0.552 120.987 120.500 -0.109 0.000 2.073 369 R HA -0.121 4.219 4.340 0.000 0.000 0.234 369 R C 2.311 178.512 176.300 -0.164 0.000 1.134 369 R CA 1.484 57.523 56.100 -0.101 0.000 0.952 369 R CB -0.165 30.110 30.300 -0.042 0.000 0.850 369 R HN 0.042 nan 8.270 nan 0.000 0.433 370 V N 1.558 121.342 119.914 -0.216 0.000 2.295 370 V HA -0.247 3.873 4.120 0.000 0.000 0.246 370 V C 2.432 178.261 176.094 -0.441 0.000 1.049 370 V CA 1.834 63.968 62.300 -0.277 0.000 1.024 370 V CB -0.534 31.140 31.823 -0.248 0.000 0.648 370 V HN 0.356 nan 8.190 nan 0.000 0.447 371 K N 0.688 120.638 120.400 -0.750 0.000 2.044 371 K HA -0.235 4.085 4.320 0.000 0.000 0.210 371 K C 2.443 178.840 176.600 -0.338 0.000 1.049 371 K CA 2.076 57.959 56.287 -0.673 0.000 0.927 371 K CB -0.401 31.672 32.500 -0.711 0.000 0.713 371 K HN 0.646 nan 8.250 nan 0.000 0.443 372 S N 0.452 115.995 115.700 -0.262 0.000 2.453 372 S HA -0.051 4.419 4.470 0.000 0.000 0.231 372 S C 1.931 176.455 174.600 -0.126 0.000 1.005 372 S CA 0.603 58.708 58.200 -0.159 0.000 0.949 372 S CB -0.326 62.802 63.200 -0.119 0.000 0.774 372 S HN 0.226 nan 8.310 nan 0.000 0.510 373 I N 1.051 121.539 120.570 -0.137 0.000 2.353 373 I HA -0.045 4.125 4.170 0.000 0.000 0.248 373 I C 2.318 178.382 176.117 -0.088 0.000 1.119 373 I CA 0.979 62.222 61.300 -0.094 0.000 1.417 373 I CB -0.307 37.644 38.000 -0.083 0.000 1.078 373 I HN 0.289 nan 8.210 nan 0.000 0.421 374 I N 0.859 121.358 120.570 -0.118 0.000 2.179 374 I HA -0.292 3.878 4.170 0.000 0.000 0.242 374 I C 2.452 178.524 176.117 -0.074 0.000 1.088 374 I CA 1.566 62.811 61.300 -0.092 0.000 1.357 374 I CB -0.378 37.554 38.000 -0.114 0.000 1.051 374 I HN 0.159 nan 8.210 nan 0.000 0.409 375 K N 0.405 120.752 120.400 -0.089 0.000 2.097 375 K HA -0.106 4.214 4.320 0.000 0.000 0.206 375 K C 2.285 178.855 176.600 -0.050 0.000 1.049 375 K CA 1.502 57.750 56.287 -0.064 0.000 0.933 375 K CB -0.103 32.355 32.500 -0.070 0.000 0.717 375 K HN 0.174 nan 8.250 nan 0.000 0.442 376 S N 0.348 116.017 115.700 -0.053 0.000 2.383 376 S HA -0.126 4.344 4.470 0.000 0.000 0.227 376 S C 2.023 176.603 174.600 -0.032 0.000 1.026 376 S CA 1.175 59.351 58.200 -0.039 0.000 0.981 376 S CB -0.136 63.040 63.200 -0.039 0.000 0.818 376 S HN 0.289 nan 8.310 nan 0.000 0.472 377 S N 1.436 117.115 115.700 -0.034 0.000 2.343 377 S HA 0.034 4.504 4.470 0.000 0.000 0.219 377 S C 1.795 176.383 174.600 -0.021 0.000 1.033 377 S CA 0.941 59.126 58.200 -0.026 0.000 1.014 377 S CB -0.495 62.689 63.200 -0.026 0.000 0.915 377 S HN 0.431 nan 8.310 nan 0.000 0.435 378 L N 0.925 122.134 121.223 -0.023 0.000 2.191 378 L HA -0.095 4.245 4.340 0.000 0.000 0.212 378 L C 2.751 179.612 176.870 -0.015 0.000 1.103 378 L CA 1.086 55.916 54.840 -0.017 0.000 0.769 378 L CB -0.559 41.490 42.059 -0.017 0.000 0.908 378 L HN 0.441 nan 8.230 nan 0.000 0.438 379 A N -0.135 122.674 122.820 -0.019 0.000 1.897 379 A HA -0.000 4.320 4.320 0.000 0.000 0.215 379 A C 2.215 179.791 177.584 -0.013 0.000 1.181 379 A CA 1.091 53.119 52.037 -0.016 0.000 0.620 379 A CB -0.502 18.486 19.000 -0.019 0.000 0.821 379 A HN 0.335 nan 8.150 nan 0.000 0.443 380 A N -0.905 121.907 122.820 -0.014 0.000 2.215 380 A HA 0.536 4.856 4.320 0.000 0.000 0.208 380 A C 0.890 178.468 177.584 -0.009 0.000 1.296 380 A CA 0.994 53.024 52.037 -0.012 0.000 0.918 380 A CB -1.170 17.822 19.000 -0.013 0.000 0.806 380 A HN 1.073 nan 8.150 nan 0.000 0.490 381 A N 0.000 122.815 122.820 -0.009 0.000 0.000 381 A HA 0.000 4.320 4.320 0.000 0.000 0.000 381 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 381 A CB 0.000 18.997 19.000 -0.006 0.000 0.000 381 A HN 0.000 nan 8.150 nan 0.000 0.000