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 2e8d_1_C DATA FIRST_RESID 45 DATA SEQUENCE SNFLNCYVSG FHPSDIEVDL LK 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 45 S HA 0.000 4.497 4.470 0.045 0.000 0.327 45 S C 0.000 174.648 174.600 0.080 0.000 1.055 45 S CA 0.000 58.233 58.200 0.055 0.000 1.107 45 S CB 0.000 63.222 63.200 0.037 0.000 0.593 46 N N 1.507 120.259 118.700 0.087 0.000 2.663 46 N HA -0.261 4.518 4.740 0.065 0.000 0.263 46 N C -1.528 174.064 175.510 0.137 0.000 1.109 46 N CA 0.574 53.674 53.050 0.082 0.000 0.701 46 N CB -0.031 38.486 38.487 0.050 0.000 0.879 46 N HN 0.013 8.440 8.380 0.079 0.000 0.550 47 F N 0.958 120.911 119.950 0.004 0.000 2.368 47 F HA 0.075 4.605 4.527 0.005 0.000 0.362 47 F C -1.365 174.440 175.800 0.007 0.000 1.137 47 F CA -0.970 57.032 58.000 0.005 0.000 1.161 47 F CB -0.157 38.845 39.000 0.003 0.000 1.265 47 F HN -0.133 8.312 8.300 0.242 0.000 0.530 48 L N 9.172 130.193 121.223 -0.337 0.000 2.324 48 L HA 0.251 4.286 4.340 -0.508 0.000 0.274 48 L C -1.971 174.644 176.870 -0.425 0.000 1.012 48 L CA -0.474 54.121 54.840 -0.407 0.000 0.859 48 L CB 0.576 42.539 42.059 -0.160 0.000 1.224 48 L HN 0.147 8.339 8.230 -0.064 0.000 0.429 49 N N 5.597 123.911 118.700 -0.645 0.000 2.443 49 N HA 0.224 4.883 4.740 -0.135 0.000 0.269 49 N C -1.040 174.381 175.510 -0.148 0.000 0.985 49 N CA -0.281 52.588 53.050 -0.301 0.000 0.921 49 N CB 0.972 39.328 38.487 -0.218 0.000 1.195 49 N HN 0.308 8.155 8.380 -0.888 0.000 0.492 50 C N 3.782 123.059 119.300 -0.038 0.000 2.396 50 C HA 0.286 4.745 4.460 -0.001 0.000 0.321 50 C C -1.196 173.865 174.990 0.119 0.000 1.233 50 C CA -0.826 58.198 59.018 0.011 0.000 1.440 50 C CB 1.190 28.919 27.740 -0.018 0.000 2.110 50 C HN 0.238 8.458 8.230 -0.017 0.000 0.473 51 Y N 5.456 125.735 120.300 -0.034 0.000 2.354 51 Y HA 0.196 4.739 4.550 -0.012 0.000 0.330 51 Y C -1.758 174.123 175.900 -0.032 0.000 1.011 51 Y CA -0.024 58.060 58.100 -0.026 0.000 1.099 51 Y CB 1.314 39.753 38.460 -0.035 0.000 1.179 51 Y HN 0.139 8.493 8.280 0.123 0.000 0.442 52 V N 7.033 126.624 119.914 -0.537 0.000 2.495 52 V HA 0.176 4.087 4.120 -0.348 0.000 0.298 52 V C -1.042 174.663 176.094 -0.649 0.000 1.031 52 V CA -0.151 61.875 62.300 -0.457 0.000 0.871 52 V CB 1.307 33.000 31.823 -0.216 0.000 0.988 52 V HN -0.053 7.869 8.190 -0.447 0.000 0.432 53 S N 4.270 119.688 115.700 -0.471 0.000 3.089 53 S HA -0.159 4.190 4.470 -0.202 0.000 0.857 53 S C -1.062 173.272 174.600 -0.443 0.000 1.012 53 S CA 0.453 58.455 58.200 -0.330 0.000 1.286 53 S CB 0.532 63.623 63.200 -0.183 0.000 0.913 53 S HN 0.028 8.130 8.310 -0.346 0.000 0.247 54 G N 1.652 110.344 108.800 -0.179 0.000 2.820 54 G HA2 0.578 4.431 3.960 -0.178 0.000 0.291 54 G HA3 0.578 4.477 3.960 -0.102 0.000 0.291 54 G C -2.163 172.704 174.900 -0.056 0.000 1.323 54 G CA -0.332 44.673 45.100 -0.158 0.000 1.055 54 G HN 0.194 8.419 8.290 -0.108 0.000 0.520 55 F N -4.766 115.288 119.950 0.173 0.000 2.745 55 F HA 0.439 5.050 4.527 0.139 0.000 0.316 55 F C -1.190 174.698 175.800 0.147 0.000 1.155 55 F CA -1.319 56.769 58.000 0.146 0.000 0.937 55 F CB 1.270 40.347 39.000 0.129 0.000 1.361 55 F HN -0.332 7.556 8.300 -0.688 0.000 0.472 56 H N 1.337 120.622 119.070 0.358 0.000 2.337 56 H HA 0.242 4.901 4.556 0.173 0.000 0.311 56 H C -0.841 174.631 175.328 0.239 0.000 1.054 56 H CA 0.845 57.026 56.048 0.221 0.000 1.385 56 H CB -0.320 29.517 29.762 0.126 0.000 1.437 56 H HN 0.226 8.820 8.280 0.523 0.000 0.553 57 P HA 0.082 4.569 4.420 0.113 0.000 0.317 57 P C -1.741 175.564 177.300 0.008 0.000 1.307 57 P CA -0.496 62.676 63.100 0.120 0.000 0.749 57 P CB 1.048 32.780 31.700 0.054 0.000 1.377 58 S N -3.752 111.895 115.700 -0.088 0.000 3.235 58 S HA -0.208 4.174 4.470 -0.146 0.000 0.853 58 S C -1.731 172.860 174.600 -0.015 0.000 1.080 58 S CA 0.381 58.473 58.200 -0.181 0.000 1.163 58 S CB 0.420 63.240 63.200 -0.632 0.000 0.812 58 S HN -0.185 8.096 8.310 -0.047 0.000 0.260 59 D N 1.916 122.307 120.400 -0.015 0.000 2.492 59 D HA 0.342 5.021 4.640 0.065 0.000 0.248 59 D C -0.693 175.629 176.300 0.037 0.000 1.101 59 D CA -0.212 53.807 54.000 0.031 0.000 0.840 59 D CB 0.699 41.505 40.800 0.010 0.000 1.209 59 D HN 0.042 8.379 8.370 -0.055 0.000 0.524 60 I N 0.312 120.920 120.570 0.063 0.000 2.439 60 I HA 0.294 4.484 4.170 0.034 0.000 0.283 60 I C -0.735 175.388 176.117 0.010 0.000 1.023 60 I CA -0.780 60.547 61.300 0.044 0.000 1.100 60 I CB 0.637 38.680 38.000 0.071 0.000 1.238 60 I HN 0.214 8.470 8.210 0.077 0.000 0.445 61 E N 8.514 128.717 120.200 0.005 0.000 2.103 61 E HA 0.203 4.547 4.350 -0.010 0.000 0.254 61 E C -0.945 175.653 176.600 -0.003 0.000 0.940 61 E CA -0.553 55.845 56.400 -0.004 0.000 0.771 61 E CB 0.169 29.868 29.700 -0.003 0.000 1.153 61 E HN 0.206 8.572 8.360 0.009 0.000 0.428 62 V N 6.140 126.049 119.914 -0.008 0.000 2.406 62 V HA 0.006 4.132 4.120 0.010 0.000 0.272 62 V C -0.551 175.539 176.094 -0.005 0.000 1.043 62 V CA 0.020 62.321 62.300 0.002 0.000 0.915 62 V CB 0.271 32.099 31.823 0.010 0.000 0.988 62 V HN 0.170 8.350 8.190 -0.018 0.000 0.466 63 D N 7.326 127.724 120.400 -0.004 0.000 2.696 63 D HA 0.266 4.885 4.640 -0.035 0.000 0.251 63 D C -1.285 175.004 176.300 -0.019 0.000 1.188 63 D CA -0.218 53.770 54.000 -0.020 0.000 0.876 63 D CB 1.896 42.685 40.800 -0.019 0.000 1.334 63 D HN 0.211 8.584 8.370 0.006 0.000 0.540 64 L N -1.581 119.613 121.223 -0.047 0.000 2.439 64 L HA 0.457 4.786 4.340 -0.018 0.000 0.270 64 L C 0.349 177.171 176.870 -0.080 0.000 0.972 64 L CA -0.485 54.327 54.840 -0.047 0.000 0.836 64 L CB 1.359 43.399 42.059 -0.032 0.000 1.255 64 L HN 0.055 8.240 8.230 -0.075 0.000 0.404 65 L N 0.385 121.578 121.223 -0.050 0.000 2.261 65 L HA -0.119 4.187 4.340 -0.057 0.000 0.216 65 L C 0.309 177.138 176.870 -0.069 0.000 1.114 65 L CA 1.856 56.665 54.840 -0.052 0.000 0.777 65 L CB -0.566 41.475 42.059 -0.029 0.000 0.910 65 L HN 0.414 8.626 8.230 -0.029 0.000 0.440 66 K N 0.000 120.355 120.400 -0.075 0.000 2.780 66 K HA 0.000 4.278 4.320 -0.070 0.000 0.191 66 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 66 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 66 K HN 0.000 8.162 8.250 -0.060 0.052 0.543