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 2fq5_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLKAFYDKV AEKLKEAF 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 2 D HA 0.000 4.641 4.640 0.002 0.000 0.175 2 D C 0.000 176.320 176.300 0.033 0.000 2.045 2 D CA 0.000 54.036 54.000 0.060 0.000 0.868 2 D CB 0.000 40.844 40.800 0.073 0.000 0.688 3 W N 1.763 123.095 121.300 0.053 0.000 2.364 3 W HA -0.139 4.563 4.660 0.071 0.000 0.281 3 W C 0.253 176.845 176.519 0.121 0.000 1.219 3 W CA 1.816 59.204 57.345 0.071 0.000 1.220 3 W CB -0.771 28.717 29.460 0.046 0.000 1.127 3 W HN -0.039 8.407 8.180 0.442 0.000 0.556 4 L N 1.095 121.352 121.223 -1.610 0.000 2.023 4 L HA -0.324 2.666 4.340 -2.251 0.000 0.205 4 L C 1.971 178.523 176.870 -0.529 0.000 1.073 4 L CA 3.198 57.213 54.840 -1.375 0.000 0.745 4 L CB -0.531 41.241 42.059 -0.479 0.000 0.900 4 L HN -0.450 7.310 8.230 -0.738 0.027 0.435 5 K N -0.676 119.548 120.400 -0.294 0.000 2.218 5 K HA -0.381 3.849 4.320 -0.150 0.000 0.205 5 K C 1.627 178.152 176.600 -0.125 0.000 1.046 5 K CA 3.048 59.239 56.287 -0.160 0.000 0.933 5 K CB -0.391 32.035 32.500 -0.122 0.000 0.728 5 K HN 0.167 8.261 8.250 -0.261 0.000 0.454 6 A N -1.231 121.471 122.820 -0.196 0.000 1.872 6 A HA -0.164 4.128 4.320 -0.046 0.000 0.214 6 A C 1.834 179.351 177.584 -0.111 0.000 1.187 6 A CA 2.801 54.774 52.037 -0.107 0.000 0.614 6 A CB -0.770 18.208 19.000 -0.038 0.000 0.826 6 A HN -0.178 7.731 8.150 -0.291 0.067 0.442 7 F N -0.167 119.475 119.950 -0.514 0.000 2.407 7 F HA -0.303 4.107 4.527 -0.195 0.000 0.299 7 F C 1.085 176.772 175.800 -0.188 0.000 1.097 7 F CA 1.796 59.569 58.000 -0.379 0.000 1.422 7 F CB 0.168 38.713 39.000 -0.759 0.000 1.067 7 F HN -0.187 7.540 8.300 -0.635 0.192 0.539 8 Y N 0.642 120.738 120.300 -0.340 0.000 2.092 8 Y HA -0.569 3.762 4.550 -0.364 0.000 0.282 8 Y C 1.471 177.206 175.900 -0.275 0.000 1.126 8 Y CA 4.457 62.372 58.100 -0.309 0.000 1.111 8 Y CB 0.269 38.618 38.460 -0.186 0.000 0.987 8 Y HN 0.397 8.534 8.280 -0.034 0.123 0.489 9 D N -2.277 118.150 120.400 0.046 0.000 2.178 9 D HA -0.396 4.257 4.640 0.022 0.000 0.201 9 D C 2.203 178.437 176.300 -0.110 0.000 0.980 9 D CA 3.301 57.293 54.000 -0.014 0.000 0.842 9 D CB -0.025 40.776 40.800 0.002 0.000 0.948 9 D HN -0.628 7.798 8.370 0.093 0.000 0.472 10 K N -1.377 118.932 120.400 -0.152 0.000 2.211 10 K HA -0.214 4.052 4.320 -0.089 0.000 0.203 10 K C 2.168 178.613 176.600 -0.257 0.000 1.050 10 K CA 2.797 58.995 56.287 -0.149 0.000 0.945 10 K CB -0.074 32.381 32.500 -0.074 0.000 0.732 10 K HN -0.523 7.620 8.250 -0.146 0.020 0.451 11 V N 0.088 119.726 119.914 -0.460 0.000 2.488 11 V HA -0.342 3.531 4.120 -0.411 0.000 0.246 11 V C 0.722 176.642 176.094 -0.290 0.000 1.046 11 V CA 3.099 65.105 62.300 -0.489 0.000 1.053 11 V CB 0.107 31.440 31.823 -0.817 0.000 0.679 11 V HN -0.499 7.231 8.190 -0.531 0.142 0.458 12 A N -1.534 121.131 122.820 -0.259 0.000 2.066 12 A HA -0.239 4.004 4.320 -0.129 0.000 0.218 12 A C 1.704 179.198 177.584 -0.150 0.000 1.157 12 A CA 2.950 54.892 52.037 -0.159 0.000 0.670 12 A CB -0.774 18.160 19.000 -0.110 0.000 0.804 12 A HN -0.233 7.742 8.150 -0.292 0.000 0.453 13 E N -0.858 119.255 120.200 -0.145 0.000 2.051 13 E HA -0.290 3.984 4.350 -0.125 0.000 0.189 13 E C 1.720 178.230 176.600 -0.149 0.000 0.979 13 E CA 3.006 59.329 56.400 -0.128 0.000 0.803 13 E CB -0.155 29.489 29.700 -0.093 0.000 0.761 13 E HN -0.366 7.769 8.360 -0.154 0.132 0.451 14 K N -0.047 120.272 120.400 -0.135 0.000 2.057 14 K HA -0.225 4.035 4.320 -0.100 0.000 0.206 14 K C 2.291 178.791 176.600 -0.165 0.000 1.050 14 K CA 3.093 59.310 56.287 -0.115 0.000 0.935 14 K CB -0.162 32.294 32.500 -0.072 0.000 0.715 14 K HN -0.676 7.493 8.250 -0.136 0.000 0.439 15 L N -2.117 119.000 121.223 -0.177 0.000 2.291 15 L HA -0.290 4.015 4.340 -0.060 0.000 0.214 15 L C 1.460 177.708 176.870 -1.037 0.000 1.120 15 L CA 2.962 57.650 54.840 -0.254 0.000 0.799 15 L CB -0.304 41.833 42.059 0.131 0.000 0.925 15 L HN -0.269 7.872 8.230 -0.148 0.000 0.446 16 K N 0.250 120.281 120.400 -0.615 0.000 2.025 16 K HA -0.314 3.553 4.320 -0.756 0.000 0.207 16 K C 1.505 177.794 176.600 -0.519 0.000 1.049 16 K CA 2.867 58.797 56.287 -0.595 0.000 0.933 16 K CB -0.361 31.968 32.500 -0.285 0.000 0.714 16 K HN -0.480 7.410 8.250 -0.363 0.142 0.438 17 E N -1.120 118.875 120.200 -0.342 0.000 2.028 17 E HA -0.262 3.979 4.350 -0.182 0.000 0.191 17 E C 1.663 178.123 176.600 -0.233 0.000 0.988 17 E CA 1.746 58.013 56.400 -0.223 0.000 0.799 17 E CB 0.141 29.756 29.700 -0.142 0.000 0.755 17 E HN -0.571 7.613 8.360 -0.294 0.000 0.447 18 A N -0.438 122.234 122.820 -0.245 0.000 1.870 18 A HA -0.234 4.068 4.320 -0.031 0.000 0.219 18 A C 0.810 178.360 177.584 -0.057 0.000 1.286 18 A CA 2.283 54.259 52.037 -0.103 0.000 0.682 18 A CB 0.183 19.181 19.000 -0.002 0.000 0.844 18 A HN -0.405 7.591 8.150 -0.256 0.000 0.460 19 F N 0.000 119.938 119.950 -0.020 0.000 0.000 19 F HA 0.000 4.518 4.527 -0.014 0.000 0.000 19 F CA 0.000 57.989 58.000 -0.018 0.000 0.000 19 F CB 0.000 38.989 39.000 -0.019 0.000 0.000 19 F HN 0.000 7.653 8.300 -1.079 0.000 0.000