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 1g5j_1_B DATA FIRST_RESID 301 DATA SEQUENCE NLWAAQRYGR ELRRMSDEFV DSFKK 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 301 N HA 0.000 4.766 4.740 0.044 0.000 0.220 301 N C 0.000 175.553 175.510 0.072 0.000 1.280 301 N CA 0.000 53.083 53.050 0.055 0.000 0.885 301 N CB 0.000 38.530 38.487 0.072 0.000 1.341 302 L N 4.380 125.654 121.223 0.084 0.000 2.628 302 L HA 0.193 4.608 4.340 0.125 0.000 0.258 302 L C -0.303 176.655 176.870 0.146 0.000 1.027 302 L CA 0.142 55.047 54.840 0.108 0.000 0.910 302 L CB 0.619 42.722 42.059 0.074 0.000 1.157 302 L HN 0.429 8.699 8.230 0.066 0.000 0.452 303 W N 5.270 126.577 121.300 0.013 0.000 2.444 303 W HA -0.109 4.559 4.660 0.014 0.000 0.308 303 W C -0.020 176.514 176.519 0.025 0.000 1.183 303 W CA 1.087 58.439 57.345 0.012 0.000 1.340 303 W CB 0.484 29.942 29.460 -0.003 0.000 1.138 303 W HN 0.161 8.537 8.180 0.326 0.000 0.510 304 A N -0.118 122.933 122.820 0.384 0.000 2.603 304 A HA -0.340 4.164 4.320 0.306 0.000 0.179 304 A C 1.470 179.234 177.584 0.301 0.000 1.156 304 A CA 2.058 54.258 52.037 0.272 0.000 0.871 304 A CB -0.960 18.091 19.000 0.086 0.000 0.884 304 A HN -0.060 8.281 8.150 0.318 0.000 0.553 305 A N -0.778 122.230 122.820 0.314 0.000 1.698 305 A HA -0.477 4.005 4.320 0.270 0.000 0.315 305 A C 2.332 180.008 177.584 0.154 0.000 3.574 305 A CA 3.088 55.265 52.037 0.234 0.000 0.952 305 A CB -1.625 17.458 19.000 0.138 0.000 0.759 305 A HN 0.152 8.484 8.150 0.303 0.000 0.516 306 Q N -0.816 119.044 119.800 0.101 0.000 1.967 306 Q HA -0.401 3.954 4.340 0.026 0.000 0.210 306 Q C 2.389 178.425 176.000 0.060 0.000 1.005 306 Q CA 3.284 59.113 55.803 0.043 0.000 0.862 306 Q CB -0.334 28.398 28.738 -0.010 0.000 0.939 306 Q HN 0.303 8.632 8.270 0.099 0.000 0.417 307 R N -1.997 118.551 120.500 0.081 0.000 2.075 307 R HA -0.306 4.067 4.340 0.055 0.000 0.232 307 R C 2.001 178.423 176.300 0.204 0.000 1.126 307 R CA 3.229 59.395 56.100 0.111 0.000 0.963 307 R CB -0.169 30.212 30.300 0.135 0.000 0.858 307 R HN -0.293 8.018 8.270 0.068 0.000 0.435 308 Y N 0.947 121.298 120.300 0.086 0.000 2.096 308 Y HA -0.347 4.246 4.550 0.071 0.000 0.278 308 Y C 2.249 178.171 175.900 0.036 0.000 1.192 308 Y CA 1.481 59.620 58.100 0.065 0.000 1.143 308 Y CB -0.686 37.812 38.460 0.063 0.000 0.963 308 Y HN 0.301 8.652 8.280 0.347 0.137 0.505 309 G N -3.741 105.079 108.800 0.034 0.000 2.402 309 G HA2 -0.392 3.438 3.960 -0.217 0.000 0.216 309 G HA3 -0.392 3.520 3.960 -0.079 0.000 0.216 309 G C 0.992 175.882 174.900 -0.018 0.000 1.162 309 G CA 1.231 46.279 45.100 -0.088 0.000 0.777 309 G HN 0.415 8.659 8.290 0.104 0.109 0.539 310 R N 1.745 122.261 120.500 0.026 0.000 2.094 310 R HA -0.445 3.900 4.340 0.009 0.000 0.239 310 R C 1.724 178.045 176.300 0.034 0.000 1.137 310 R CA 3.633 59.748 56.100 0.025 0.000 0.943 310 R CB -0.202 30.115 30.300 0.029 0.000 0.850 310 R HN -0.530 7.693 8.270 0.045 0.074 0.433 311 E N -0.874 119.367 120.200 0.068 0.000 2.085 311 E HA -0.316 4.066 4.350 0.055 0.000 0.194 311 E C 2.584 179.210 176.600 0.043 0.000 0.994 311 E CA 3.168 59.610 56.400 0.070 0.000 0.801 311 E CB -0.301 29.468 29.700 0.114 0.000 0.743 311 E HN -0.201 8.217 8.360 0.098 0.000 0.453 312 L N -1.783 119.458 121.223 0.029 0.000 2.131 312 L HA -0.207 4.125 4.340 -0.014 0.000 0.210 312 L C 2.061 178.917 176.870 -0.024 0.000 1.092 312 L CA 2.608 57.435 54.840 -0.021 0.000 0.759 312 L CB -0.788 41.214 42.059 -0.095 0.000 0.903 312 L HN -0.608 7.580 8.230 0.045 0.069 0.435 313 R N -0.816 119.678 120.500 -0.011 0.000 2.070 313 R HA -0.402 3.938 4.340 -0.001 0.000 0.233 313 R C 1.911 178.218 176.300 0.013 0.000 1.137 313 R CA 3.581 59.681 56.100 0.000 0.000 0.945 313 R CB -0.348 29.953 30.300 0.001 0.000 0.845 313 R HN 0.098 8.226 8.270 -0.008 0.137 0.430 314 R N -1.542 118.966 120.500 0.014 0.000 2.115 314 R HA -0.370 3.981 4.340 0.018 0.000 0.239 314 R C 2.574 178.887 176.300 0.022 0.000 1.133 314 R CA 3.641 59.752 56.100 0.018 0.000 0.935 314 R CB -0.320 29.990 30.300 0.018 0.000 0.853 314 R HN -0.582 7.697 8.270 0.014 0.000 0.433 315 M N -2.839 116.767 119.600 0.011 0.000 2.192 315 M HA -0.393 4.095 4.480 0.013 0.000 0.259 315 M C 1.745 178.070 176.300 0.042 0.000 1.071 315 M CA 4.050 59.351 55.300 0.002 0.000 1.082 315 M CB -0.016 32.555 32.600 -0.048 0.000 1.373 315 M HN -0.491 7.802 8.290 0.006 0.000 0.408 316 S N -0.034 115.696 115.700 0.051 0.000 2.348 316 S HA -0.420 4.195 4.470 0.243 0.000 0.221 316 S C 2.067 176.755 174.600 0.145 0.000 1.033 316 S CA 3.398 61.682 58.200 0.141 0.000 1.010 316 S CB -0.582 62.674 63.200 0.094 0.000 0.891 316 S HN -0.484 7.699 8.310 0.021 0.139 0.442 317 D N 1.615 122.058 120.400 0.073 0.000 2.149 317 D HA -0.329 4.332 4.640 0.034 0.000 0.194 317 D C 1.019 177.340 176.300 0.035 0.000 1.001 317 D CA 3.134 57.159 54.000 0.042 0.000 0.849 317 D CB -0.042 40.772 40.800 0.023 0.000 0.939 317 D HN -0.398 8.005 8.370 0.054 0.000 0.449 318 E N -4.251 115.981 120.200 0.053 0.000 2.158 318 E HA -0.211 4.140 4.350 0.003 0.000 0.191 318 E C 1.336 177.981 176.600 0.075 0.000 0.982 318 E CA 1.225 57.648 56.400 0.039 0.000 0.823 318 E CB 0.433 30.155 29.700 0.037 0.000 0.766 318 E HN -0.759 7.631 8.360 0.059 0.005 0.468 319 F N -1.159 118.752 119.950 -0.064 0.000 2.115 319 F HA -0.311 4.179 4.527 -0.061 0.000 0.300 319 F C 0.312 176.012 175.800 -0.167 0.000 1.092 319 F CA 1.823 59.780 58.000 -0.071 0.000 1.245 319 F CB 0.688 39.676 39.000 -0.020 0.000 0.995 319 F HN -0.213 8.019 8.300 0.237 0.210 0.481 320 V N -5.278 114.528 119.914 -0.181 0.000 2.667 320 V HA 0.167 3.849 4.120 -0.729 0.000 0.308 320 V C -2.047 173.879 176.094 -0.280 0.000 1.048 320 V CA -0.927 61.141 62.300 -0.387 0.000 0.928 320 V CB 2.353 34.037 31.823 -0.231 0.000 1.004 320 V HN -0.633 7.544 8.190 -0.006 0.009 0.444 321 D N 1.643 121.830 120.400 -0.355 0.000 1.294 321 D HA -0.023 4.534 4.640 -0.139 0.000 0.844 321 D C -0.095 176.090 176.300 -0.191 0.000 0.420 321 D CA 1.231 55.104 54.000 -0.211 0.000 1.370 321 D CB 1.046 41.744 40.800 -0.170 0.000 0.992 321 D HN 0.244 8.294 8.370 -0.534 0.000 0.399 322 S N -1.022 114.497 115.700 -0.301 0.000 2.460 322 S HA -0.141 4.290 4.470 -0.065 0.000 0.226 322 S C 0.723 175.348 174.600 0.041 0.000 1.057 322 S CA 2.300 60.425 58.200 -0.125 0.000 0.948 322 S CB 0.307 63.452 63.200 -0.092 0.000 0.822 322 S HN 0.171 8.153 8.310 -0.546 0.000 0.512 323 F N 1.105 121.011 119.950 -0.074 0.000 2.091 323 F HA -0.228 4.261 4.527 -0.064 0.000 0.299 323 F C 0.044 175.808 175.800 -0.060 0.000 1.103 323 F CA 0.250 58.204 58.000 -0.077 0.000 1.228 323 F CB -0.448 38.482 39.000 -0.117 0.000 0.984 323 F HN -0.231 7.685 8.300 -0.642 0.000 0.477 324 K N -0.087 120.373 120.400 0.099 0.000 2.368 324 K HA -0.068 4.284 4.320 0.054 0.000 0.282 324 K C -0.616 175.998 176.600 0.023 0.000 1.035 324 K CA -0.201 56.111 56.287 0.041 0.000 0.973 324 K CB 0.161 32.662 32.500 0.002 0.000 0.957 324 K HN -0.490 7.776 8.250 0.028 0.000 0.474 325 K N 0.000 120.413 120.400 0.022 0.000 0.000 325 K HA 0.000 4.327 4.320 0.011 0.000 0.000 325 K CA 0.000 56.295 56.287 0.013 0.000 0.000 325 K CB 0.000 32.502 32.500 0.003 0.000 0.000 325 K HN 0.000 8.264 8.250 0.024 0.000 0.000