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 3c3q_1_B DATA FIRST_RESID 207 DATA SEQUENCE KEEEDDDMKE LENWAGSM 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 207 K HA 0.000 nan 4.320 nan 0.000 0.191 207 K C 0.000 176.597 176.600 -0.004 0.000 0.988 207 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 207 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 208 E N 0.922 121.119 120.200 -0.005 0.000 2.481 208 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 208 E C 0.432 177.029 176.600 -0.006 0.000 1.047 208 E CA 1.033 57.430 56.400 -0.004 0.000 0.867 208 E CB 0.492 30.190 29.700 -0.003 0.000 0.858 208 E HN 0.359 nan 8.360 nan 0.000 0.513 209 E N 0.631 120.827 120.200 -0.008 0.000 2.413 209 E HA 0.071 4.421 4.350 -0.000 0.000 0.203 209 E C 1.303 177.895 176.600 -0.012 0.000 0.957 209 E CA 0.083 56.476 56.400 -0.011 0.000 0.950 209 E CB 0.501 30.193 29.700 -0.013 0.000 0.957 209 E HN 0.280 nan 8.360 nan 0.000 0.497 210 E N 0.756 120.949 120.200 -0.010 0.000 2.418 210 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 210 E C 0.603 177.199 176.600 -0.007 0.000 1.026 210 E CA 0.561 56.955 56.400 -0.010 0.000 0.862 210 E CB 0.156 29.851 29.700 -0.008 0.000 0.799 210 E HN 0.220 nan 8.360 nan 0.000 0.518 211 D N 1.215 121.612 120.400 -0.005 0.000 2.107 211 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 211 D C 1.311 177.609 176.300 -0.003 0.000 0.978 211 D CA 1.001 54.999 54.000 -0.002 0.000 0.852 211 D CB -0.250 40.550 40.800 -0.001 0.000 1.008 211 D HN 0.001 nan 8.370 nan 0.000 0.458 212 D N 0.045 120.442 120.400 -0.006 0.000 2.309 212 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 212 D C 1.072 177.363 176.300 -0.014 0.000 0.968 212 D CA 0.883 54.878 54.000 -0.008 0.000 0.882 212 D CB 0.108 40.902 40.800 -0.009 0.000 0.918 212 D HN 0.164 nan 8.370 nan 0.000 0.503 213 D N -1.148 119.241 120.400 -0.019 0.000 2.566 213 D HA 0.027 4.667 4.640 -0.000 0.000 0.253 213 D C 1.727 178.010 176.300 -0.028 0.000 0.992 213 D CA 0.166 54.147 54.000 -0.031 0.000 0.940 213 D CB -0.236 40.542 40.800 -0.036 0.000 1.095 213 D HN 0.026 nan 8.370 nan 0.000 0.480 214 M N 1.344 120.934 119.600 -0.016 0.000 2.108 214 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 214 M C 1.637 177.940 176.300 0.005 0.000 1.066 214 M CA 1.660 56.956 55.300 -0.007 0.000 1.107 214 M CB -0.041 32.558 32.600 -0.002 0.000 1.356 214 M HN -0.177 nan 8.290 nan 0.000 0.406 215 K N -0.602 119.802 120.400 0.007 0.000 2.002 215 K HA -0.158 4.161 4.320 -0.000 0.000 0.209 215 K C 1.987 178.605 176.600 0.030 0.000 1.048 215 K CA 1.388 57.686 56.287 0.018 0.000 0.930 215 K CB -0.393 32.115 32.500 0.014 0.000 0.714 215 K HN 0.351 nan 8.250 nan 0.000 0.438 216 E N 0.936 121.147 120.200 0.018 0.000 2.515 216 E HA -0.120 4.229 4.350 -0.000 0.000 0.201 216 E C 1.497 178.121 176.600 0.040 0.000 1.071 216 E CA 0.643 57.060 56.400 0.027 0.000 0.880 216 E CB 0.170 29.867 29.700 -0.004 0.000 0.828 216 E HN 0.310 nan 8.360 nan 0.000 0.540 217 L N -0.733 120.510 121.223 0.033 0.000 2.425 217 L HA 0.102 4.442 4.340 -0.000 0.000 0.215 217 L C 2.348 179.309 176.870 0.152 0.000 1.065 217 L CA 0.187 55.069 54.840 0.070 0.000 0.842 217 L CB -0.092 41.964 42.059 -0.005 0.000 1.033 217 L HN -0.001 nan 8.230 nan 0.000 0.474 218 E N 0.715 120.973 120.200 0.096 0.000 2.268 218 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 218 E C 1.439 178.097 176.600 0.096 0.000 0.995 218 E CA 0.836 57.288 56.400 0.086 0.000 0.836 218 E CB 0.303 30.035 29.700 0.052 0.000 0.763 218 E HN 0.436 nan 8.360 nan 0.000 0.491 219 N N -0.255 118.514 118.700 0.115 0.000 2.305 219 N HA -0.090 4.649 4.740 -0.000 0.000 0.179 219 N C 1.057 176.669 175.510 0.170 0.000 1.019 219 N CA 0.663 53.781 53.050 0.114 0.000 0.869 219 N CB -0.659 37.888 38.487 0.099 0.000 1.000 219 N HN 0.248 nan 8.380 nan 0.000 0.431 220 W N 2.447 123.747 121.300 -0.000 0.000 2.321 220 W HA -0.134 4.526 4.660 -0.000 0.000 0.306 220 W C 2.319 178.838 176.519 -0.000 0.000 1.217 220 W CA 2.429 59.774 57.345 -0.000 0.000 1.257 220 W CB -0.493 28.967 29.460 -0.000 0.000 1.145 220 W HN 0.101 nan 8.180 nan 0.000 0.509 221 A N 0.168 123.128 122.820 0.235 0.000 1.851 221 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 221 A C 2.239 179.826 177.584 0.005 0.000 1.195 221 A CA 2.237 54.333 52.037 0.098 0.000 0.622 221 A CB -1.715 17.357 19.000 0.120 0.000 0.831 221 A HN 0.389 nan 8.150 nan 0.000 0.444 222 G N -0.565 108.249 108.800 0.023 0.000 2.509 222 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 222 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 222 G C 1.479 176.361 174.900 -0.030 0.000 1.124 222 G CA 1.350 46.449 45.100 -0.002 0.000 0.776 222 G HN 0.967 nan 8.290 nan 0.000 0.547 223 S N -0.519 115.150 115.700 -0.051 0.000 2.743 223 S HA 0.478 4.948 4.470 -0.000 0.000 0.230 223 S C 0.713 175.226 174.600 -0.145 0.000 0.950 223 S CA -0.375 57.774 58.200 -0.084 0.000 0.976 223 S CB -0.299 62.854 63.200 -0.079 0.000 0.779 223 S HN 0.232 nan 8.310 nan 0.000 0.487 224 M N 0.000 119.517 119.600 -0.139 0.000 0.000 224 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 224 M CA 0.000 55.209 55.300 -0.152 0.000 0.000 224 M CB 0.000 32.492 32.600 -0.180 0.000 0.000 224 M HN 0.000 nan 8.290 nan 0.000 0.000