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 1t8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE YRVXSYDFSR SDELAKLLRQ HAG 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 1 Y HA 0.000 4.609 4.550 0.098 0.000 0.201 1 Y C 0.000 176.003 175.900 0.171 0.000 1.272 1 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 1 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 2 R N 2.648 123.353 120.500 0.341 0.000 2.652 2 R HA -0.280 4.435 4.340 0.291 -0.200 0.266 2 R C -1.261 175.215 176.300 0.293 0.000 0.866 2 R CA 1.194 57.470 56.100 0.294 0.000 1.107 2 R CB -0.845 29.575 30.300 0.199 0.000 0.884 2 R HN 0.451 8.903 8.270 0.302 0.000 0.421 6 Y N 1.318 121.505 120.300 -0.188 0.000 2.457 6 Y HA -0.056 4.260 4.550 -0.391 0.000 0.322 6 Y C -2.166 173.652 175.900 -0.137 0.000 1.218 6 Y CA 0.049 57.945 58.100 -0.340 0.000 1.116 6 Y CB 2.325 40.314 38.460 -0.785 0.000 1.335 6 Y HN -0.204 8.073 8.280 -0.006 0.000 0.452 7 D N 2.286 122.745 120.400 0.098 0.000 2.405 7 D HA 0.157 4.933 4.640 0.226 0.000 0.264 7 D C -0.999 175.431 176.300 0.218 0.000 1.240 7 D CA -0.870 53.228 54.000 0.163 0.000 0.893 7 D CB 0.281 41.144 40.800 0.105 0.000 1.198 7 D HN 0.074 8.470 8.370 0.042 0.000 0.514 8 F N 1.627 121.638 119.950 0.103 0.000 2.069 8 F HA -0.205 4.396 4.527 0.124 0.000 0.298 8 F C 0.564 176.388 175.800 0.040 0.000 1.113 8 F CA 1.595 59.623 58.000 0.046 0.000 1.214 8 F CB -0.082 38.837 39.000 -0.135 0.000 0.978 8 F HN -0.299 8.335 8.300 0.558 0.000 0.474 9 S N -1.928 113.902 115.700 0.217 0.000 3.484 9 S HA -0.224 4.319 4.470 0.122 0.000 0.384 9 S C -0.424 174.232 174.600 0.094 0.000 0.932 9 S CA -0.062 58.216 58.200 0.131 0.000 1.293 9 S CB -0.228 63.037 63.200 0.108 0.000 0.919 9 S HN -0.251 8.205 8.310 0.243 0.000 0.540 10 R N 1.605 122.139 120.500 0.058 0.000 4.770 10 R HA 0.065 4.419 4.340 0.023 0.000 0.106 10 R C 0.157 176.436 176.300 -0.035 0.000 0.672 10 R CA 1.273 57.376 56.100 0.005 0.000 1.062 10 R CB -0.479 29.819 30.300 -0.002 0.000 1.509 10 R HN 0.159 8.464 8.270 0.059 0.000 0.407 11 S N -0.571 115.065 115.700 -0.107 0.000 3.179 11 S HA -0.284 4.051 4.470 -0.226 0.000 0.318 11 S C -0.686 173.863 174.600 -0.084 0.000 1.261 11 S CA 1.593 59.738 58.200 -0.091 0.000 1.003 11 S CB -0.507 62.739 63.200 0.076 0.000 1.094 11 S HN 0.031 8.222 8.310 -0.199 0.000 0.661 12 D N -1.484 118.859 120.400 -0.096 0.000 2.602 12 D HA -0.026 4.571 4.640 -0.070 0.000 0.284 12 D C 1.475 177.713 176.300 -0.103 0.000 1.065 12 D CA 0.950 54.905 54.000 -0.076 0.000 0.923 12 D CB 0.603 41.381 40.800 -0.037 0.000 1.373 12 D HN -0.050 8.148 8.370 -0.108 0.108 0.492 13 E N 0.851 120.985 120.200 -0.111 0.000 2.072 13 E HA -0.147 4.163 4.350 -0.067 0.000 0.191 13 E C 1.840 178.268 176.600 -0.286 0.000 0.985 13 E CA 2.128 58.459 56.400 -0.114 0.000 0.801 13 E CB -0.348 29.343 29.700 -0.015 0.000 0.750 13 E HN 0.090 8.390 8.360 -0.100 0.000 0.452 14 L N -4.175 116.703 121.223 -0.574 0.000 2.591 14 L HA 0.008 3.819 4.340 -0.881 0.000 0.228 14 L C -0.060 176.480 176.870 -0.550 0.000 1.133 14 L CA 1.138 55.424 54.840 -0.923 0.000 0.880 14 L CB -0.902 40.039 42.059 -1.864 0.000 1.033 14 L HN -0.193 7.766 8.230 -0.450 0.000 0.450 15 A N -0.441 122.190 122.820 -0.316 0.000 1.984 15 A HA -0.133 4.091 4.320 -0.160 0.000 0.214 15 A C 1.012 178.522 177.584 -0.124 0.000 1.173 15 A CA 1.949 53.883 52.037 -0.172 0.000 0.673 15 A CB -0.139 18.802 19.000 -0.100 0.000 0.830 15 A HN -0.599 7.202 8.150 -0.274 0.185 0.453 16 K N -0.269 120.058 120.400 -0.123 0.000 2.059 16 K HA -0.380 3.906 4.320 -0.058 0.000 0.212 16 K C 2.161 178.727 176.600 -0.056 0.000 1.050 16 K CA 3.476 59.717 56.287 -0.077 0.000 0.927 16 K CB -0.181 32.278 32.500 -0.069 0.000 0.714 16 K HN -0.505 7.655 8.250 -0.151 0.000 0.447 17 L N -2.676 118.503 121.223 -0.073 0.000 2.044 17 L HA -0.281 4.083 4.340 0.039 0.000 0.205 17 L C 2.215 179.131 176.870 0.077 0.000 1.075 17 L CA 2.875 57.720 54.840 0.009 0.000 0.747 17 L CB -0.137 41.917 42.059 -0.008 0.000 0.903 17 L HN -0.671 7.472 8.230 -0.145 0.000 0.435 18 L N -3.476 117.739 121.223 -0.014 0.000 2.191 18 L HA -0.341 4.039 4.340 0.067 0.000 0.212 18 L C 1.593 178.477 176.870 0.023 0.000 1.103 18 L CA 2.783 57.630 54.840 0.012 0.000 0.769 18 L CB -0.631 41.400 42.059 -0.048 0.000 0.908 18 L HN -0.374 7.795 8.230 -0.101 0.000 0.438 19 R N -3.164 117.332 120.500 -0.007 0.000 2.066 19 R HA -0.352 3.984 4.340 -0.006 0.000 0.232 19 R C 1.907 178.197 176.300 -0.015 0.000 1.131 19 R CA 2.462 58.555 56.100 -0.012 0.000 0.955 19 R CB -0.054 30.229 30.300 -0.027 0.000 0.851 19 R HN -0.239 7.886 8.270 -0.029 0.127 0.432 20 Q N -4.381 115.402 119.800 -0.029 0.000 2.096 20 Q HA -0.179 4.111 4.340 -0.084 0.000 0.204 20 Q C 1.540 177.447 176.000 -0.154 0.000 0.982 20 Q CA 1.852 57.600 55.803 -0.091 0.000 0.850 20 Q CB 0.607 29.276 28.738 -0.114 0.000 0.901 20 Q HN -0.295 7.850 8.270 -0.022 0.112 0.422 21 H N -0.689 118.372 119.070 -0.015 0.000 2.908 21 H HA 0.036 4.589 4.556 -0.004 0.000 0.269 21 H C -1.137 174.186 175.328 -0.009 0.000 1.303 21 H CA 0.135 56.178 56.048 -0.009 0.000 1.341 21 H CB -0.981 28.777 29.762 -0.007 0.000 1.519 21 H HN -0.292 8.056 8.280 0.113 0.000 0.505 22 A N 4.069 126.923 122.820 0.057 0.000 1.933 22 A HA 0.266 4.612 4.320 0.044 0.000 0.198 22 A C -1.397 176.204 177.584 0.028 0.000 1.617 22 A CA 0.021 52.079 52.037 0.035 0.000 1.039 22 A CB 2.193 21.200 19.000 0.011 0.000 1.066 22 A HN -0.233 7.927 8.150 0.016 0.000 0.484 23 G N 0.000 108.811 108.800 0.019 0.000 5.446 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 23 G CA 0.000 45.110 45.100 0.016 0.000 0.502 23 G HN 0.000 8.295 8.290 0.009 0.000 0.925