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 2ws7_1_I DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.861 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 I N 0.405 120.835 120.570 -0.233 0.000 2.233 2 I HA -0.048 4.122 4.170 -0.001 0.000 0.243 2 I C 2.647 178.618 176.117 -0.245 0.000 1.093 2 I CA 1.306 62.313 61.300 -0.488 0.000 1.380 2 I CB -0.130 37.408 38.000 -0.771 0.000 1.067 2 I HN 0.218 nan 8.210 nan 0.000 0.413 3 V N 1.453 121.273 119.914 -0.157 0.000 2.237 3 V HA -0.293 3.827 4.120 -0.001 0.000 0.245 3 V C 2.343 178.402 176.094 -0.060 0.000 1.046 3 V CA 2.223 64.466 62.300 -0.095 0.000 1.007 3 V CB -0.914 30.868 31.823 -0.069 0.000 0.638 3 V HN 0.423 nan 8.190 nan 0.000 0.445 4 E N -0.069 120.105 120.200 -0.044 0.000 2.035 4 E HA -0.294 4.056 4.350 -0.001 0.000 0.204 4 E C 2.226 178.821 176.600 -0.009 0.000 1.025 4 E CA 1.628 58.016 56.400 -0.020 0.000 0.835 4 E CB -0.543 29.151 29.700 -0.011 0.000 0.764 4 E HN 0.429 nan 8.360 nan 0.000 0.457 5 Q N -0.242 119.558 119.800 -0.000 0.000 2.077 5 Q HA -0.120 4.220 4.340 -0.001 0.000 0.206 5 Q C 2.217 178.230 176.000 0.023 0.000 0.989 5 Q CA 1.595 57.416 55.803 0.031 0.000 0.853 5 Q CB -0.636 28.155 28.738 0.087 0.000 0.907 5 Q HN 0.404 nan 8.270 nan 0.000 0.418 6 c N -1.839 116.758 118.600 -0.005 0.000 2.634 6 c HA 0.126 4.695 4.570 -0.001 0.000 0.268 6 c C 2.343 176.425 174.090 -0.013 0.000 1.322 6 c CA -0.307 56.020 56.329 -0.004 0.000 1.737 6 c CB -0.646 41.850 42.510 -0.024 0.000 1.976 6 c HN 0.512 nan 8.230 nan 0.000 0.547 7 C N 0.114 119.401 119.300 -0.021 0.000 2.673 7 C HA 0.032 4.492 4.460 -0.001 0.000 0.264 7 C C 2.637 177.623 174.990 -0.008 0.000 1.304 7 C CA 0.636 59.644 59.018 -0.017 0.000 1.727 7 C CB -1.533 26.193 27.740 -0.024 0.000 1.932 7 C HN 0.645 nan 8.230 nan 0.000 0.563 8 T N -0.188 114.364 114.554 -0.003 0.000 2.809 8 T HA -0.005 4.344 4.350 -0.001 0.000 0.260 8 T C 0.885 175.589 174.700 0.006 0.000 1.039 8 T CA 1.497 63.599 62.100 0.003 0.000 1.141 8 T CB 0.053 68.925 68.868 0.007 0.000 0.869 8 T HN 0.477 nan 8.240 nan 0.000 0.437 9 S N -1.408 114.298 115.700 0.010 0.000 2.656 9 S HA 0.561 5.030 4.470 -0.001 0.000 0.273 9 S C -1.453 173.157 174.600 0.017 0.000 1.168 9 S CA -0.921 57.288 58.200 0.014 0.000 0.817 9 S CB 0.760 63.971 63.200 0.018 0.000 1.146 9 S HN 0.247 nan 8.310 nan 0.000 0.475 10 I N 1.819 122.400 120.570 0.018 0.000 2.556 10 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 10 I C -0.260 175.876 176.117 0.032 0.000 1.114 10 I CA -0.225 61.087 61.300 0.020 0.000 1.418 10 I CB 0.220 38.229 38.000 0.015 0.000 1.394 10 I HN 0.381 nan 8.210 nan 0.000 0.552 11 c N 5.607 124.229 118.600 0.036 0.000 2.281 11 c HA 0.365 4.934 4.570 -0.001 0.000 0.325 11 c C 0.981 175.093 174.090 0.035 0.000 1.282 11 c CA -0.655 55.709 56.329 0.058 0.000 1.640 11 c CB 0.426 42.992 42.510 0.094 0.000 2.288 11 c HN 0.941 nan 8.230 nan 0.000 0.507 12 S N 3.018 118.740 115.700 0.036 0.000 2.617 12 S HA 0.187 4.656 4.470 -0.001 0.000 0.255 12 S C 1.003 175.561 174.600 -0.069 0.000 1.318 12 S CA -0.277 57.920 58.200 -0.004 0.000 0.978 12 S CB 0.263 63.495 63.200 0.053 0.000 0.961 12 S HN 0.578 nan 8.310 nan 0.000 0.582 13 L N 0.316 121.404 121.223 -0.225 0.000 2.083 13 L HA 0.003 4.343 4.340 -0.001 0.000 0.209 13 L C 2.176 178.853 176.870 -0.321 0.000 1.083 13 L CA 1.656 56.301 54.840 -0.325 0.000 0.752 13 L CB -0.778 40.984 42.059 -0.495 0.000 0.899 13 L HN 0.796 nan 8.230 nan 0.000 0.433 14 Y N -1.163 119.141 120.300 0.007 0.000 2.314 14 Y HA -0.171 4.379 4.550 -0.000 0.000 0.293 14 Y C 2.588 178.474 175.900 -0.023 0.000 1.129 14 Y CA 0.844 58.939 58.100 -0.009 0.000 1.201 14 Y CB -0.671 37.781 38.460 -0.012 0.000 0.999 14 Y HN 0.237 nan 8.280 nan 0.000 0.541 15 Q N -0.053 119.810 119.800 0.105 0.000 2.083 15 Q HA -0.094 4.246 4.340 -0.001 0.000 0.198 15 Q C 2.094 178.109 176.000 0.026 0.000 0.969 15 Q CA 1.277 57.108 55.803 0.046 0.000 0.838 15 Q CB -0.245 28.541 28.738 0.079 0.000 0.900 15 Q HN 0.474 nan 8.270 nan 0.000 0.436 16 L N 0.410 121.692 121.223 0.099 0.000 2.201 16 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 16 L C 2.239 179.191 176.870 0.137 0.000 1.105 16 L CA 0.883 55.853 54.840 0.217 0.000 0.775 16 L CB -0.227 41.910 42.059 0.129 0.000 0.913 16 L HN 0.257 nan 8.230 nan 0.000 0.440 17 E N 0.672 120.893 120.200 0.034 0.000 2.204 17 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 17 E C 1.621 178.196 176.600 -0.041 0.000 0.989 17 E CA 0.837 57.246 56.400 0.016 0.000 0.824 17 E CB 0.028 29.745 29.700 0.028 0.000 0.756 17 E HN 0.579 nan 8.360 nan 0.000 0.477 18 N N -0.773 117.832 118.700 -0.157 0.000 2.519 18 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 18 N C 0.436 175.728 175.510 -0.363 0.000 1.062 18 N CA 0.544 53.422 53.050 -0.286 0.000 0.910 18 N CB 0.049 38.299 38.487 -0.395 0.000 0.958 18 N HN 0.238 nan 8.380 nan 0.000 0.445 19 Y N -0.087 120.221 120.300 0.013 0.000 2.466 19 Y HA 0.219 4.768 4.550 -0.001 0.000 0.272 19 Y C 0.566 176.469 175.900 0.006 0.000 1.169 19 Y CA -1.000 57.105 58.100 0.008 0.000 1.285 19 Y CB -0.364 38.099 38.460 0.004 0.000 1.078 19 Y HN -0.003 nan 8.280 nan 0.000 0.523 20 C N 1.913 121.267 119.300 0.091 0.000 2.576 20 C HA 0.179 4.638 4.460 -0.001 0.000 0.401 20 C C 0.785 175.803 174.990 0.046 0.000 1.314 20 C CA -0.673 58.383 59.018 0.063 0.000 1.855 20 C CB -1.366 26.398 27.740 0.039 0.000 2.537 20 C HN 0.503 nan 8.230 nan 0.000 0.578 21 N N 0.000 118.727 118.700 0.045 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.071 53.050 0.035 0.000 0.885 21 N CB 0.000 38.510 38.487 0.039 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667