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 3i40_1_A 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.941 174.900 0.068 0.000 0.946 1 G CA 0.000 45.156 45.100 0.094 0.000 0.502 2 I N 0.333 120.889 120.570 -0.024 0.000 2.361 2 I HA -0.125 4.044 4.170 -0.001 0.000 0.251 2 I C 2.432 178.488 176.117 -0.101 0.000 1.133 2 I CA 1.444 62.635 61.300 -0.181 0.000 1.413 2 I CB -0.062 37.535 38.000 -0.671 0.000 1.073 2 I HN 0.223 nan 8.210 nan 0.000 0.424 3 V N 0.990 120.858 119.914 -0.075 0.000 2.343 3 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 3 V C 2.352 178.435 176.094 -0.018 0.000 1.051 3 V CA 2.003 64.275 62.300 -0.047 0.000 1.036 3 V CB -0.743 31.058 31.823 -0.037 0.000 0.654 3 V HN 0.412 nan 8.190 nan 0.000 0.451 4 E N -0.147 120.053 120.200 -0.001 0.000 2.110 4 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 4 E C 2.313 178.925 176.600 0.020 0.000 0.988 4 E CA 0.994 57.401 56.400 0.012 0.000 0.804 4 E CB -0.271 29.442 29.700 0.021 0.000 0.745 4 E HN 0.512 nan 8.360 nan 0.000 0.458 5 Q N -1.234 118.585 119.800 0.032 0.000 2.212 5 Q HA 0.064 4.404 4.340 -0.001 0.000 0.199 5 Q C 1.693 177.715 176.000 0.036 0.000 0.950 5 Q CA 0.800 56.633 55.803 0.049 0.000 0.863 5 Q CB 0.057 28.853 28.738 0.097 0.000 0.944 5 Q HN 0.325 nan 8.270 nan 0.000 0.465 6 c N -1.788 116.820 118.600 0.012 0.000 3.449 6 c HA 0.232 4.801 4.570 -0.001 0.000 0.404 6 c C 2.447 176.533 174.090 -0.006 0.000 1.383 6 c CA -0.586 55.745 56.329 0.005 0.000 1.936 6 c CB -0.330 42.173 42.510 -0.011 0.000 2.738 6 c HN 0.619 nan 8.230 nan 0.000 0.663 7 C N 0.862 120.155 119.300 -0.013 0.000 2.519 7 C HA 0.043 4.503 4.460 -0.001 0.000 0.297 7 C C 2.838 177.825 174.990 -0.006 0.000 1.414 7 C CA 1.624 60.634 59.018 -0.013 0.000 1.893 7 C CB -0.962 26.765 27.740 -0.021 0.000 2.134 7 C HN 0.576 nan 8.230 nan 0.000 0.580 8 T N 1.281 115.833 114.554 -0.003 0.000 2.867 8 T HA 0.033 4.383 4.350 -0.001 0.000 0.268 8 T C 0.834 175.536 174.700 0.004 0.000 1.057 8 T CA 1.281 63.381 62.100 0.000 0.000 1.136 8 T CB -0.318 68.551 68.868 0.002 0.000 0.874 8 T HN 0.773 nan 8.240 nan 0.000 0.466 9 S N -0.058 115.646 115.700 0.007 0.000 2.715 9 S HA 0.667 5.137 4.470 -0.001 0.000 0.307 9 S C -0.414 174.193 174.600 0.012 0.000 1.119 9 S CA -1.177 57.029 58.200 0.010 0.000 0.937 9 S CB 1.117 64.325 63.200 0.013 0.000 1.150 9 S HN 0.223 nan 8.310 nan 0.000 0.521 10 I N 1.220 121.798 120.570 0.013 0.000 2.556 10 I HA 0.139 4.309 4.170 -0.001 0.000 0.284 10 I C 0.851 176.982 176.117 0.025 0.000 1.114 10 I CA -0.496 60.813 61.300 0.015 0.000 1.418 10 I CB 0.354 38.362 38.000 0.013 0.000 1.394 10 I HN 0.689 nan 8.210 nan 0.000 0.552 11 c N 5.477 124.093 118.600 0.026 0.000 2.553 11 c HA 0.552 5.121 4.570 -0.001 0.000 0.345 11 c C 0.679 174.800 174.090 0.052 0.000 1.369 11 c CA -0.054 56.300 56.329 0.041 0.000 2.447 11 c CB 0.506 43.035 42.510 0.031 0.000 2.358 11 c HN 0.945 nan 8.230 nan 0.000 0.676 12 S N 1.453 117.200 115.700 0.078 0.000 2.570 12 S HA 0.394 4.864 4.470 -0.001 0.000 0.270 12 S C -0.036 174.631 174.600 0.110 0.000 1.149 12 S CA -0.597 57.657 58.200 0.090 0.000 0.837 12 S CB 1.157 64.420 63.200 0.105 0.000 1.124 12 S HN 0.842 nan 8.310 nan 0.000 0.465 13 L N 1.517 122.799 121.223 0.099 0.000 2.079 13 L HA 0.034 4.374 4.340 -0.001 0.000 0.210 13 L C 2.031 178.965 176.870 0.105 0.000 1.081 13 L CA 2.014 56.906 54.840 0.085 0.000 0.752 13 L CB -1.233 40.866 42.059 0.067 0.000 0.896 13 L HN 0.916 nan 8.230 nan 0.000 0.433 14 Y N 0.000 120.316 120.300 0.026 0.000 2.128 14 Y HA -0.324 4.228 4.550 0.003 0.000 0.284 14 Y C 2.559 178.478 175.900 0.032 0.000 1.154 14 Y CA 2.336 60.448 58.100 0.021 0.000 1.149 14 Y CB -0.113 38.356 38.460 0.014 0.000 0.976 14 Y HN 0.366 nan 8.280 nan 0.000 0.505 15 Q N -0.156 119.816 119.800 0.288 0.000 2.083 15 Q HA -0.152 4.187 4.340 -0.001 0.000 0.198 15 Q C 2.382 178.508 176.000 0.209 0.000 0.969 15 Q CA 1.605 57.553 55.803 0.241 0.000 0.838 15 Q CB -0.211 28.684 28.738 0.262 0.000 0.900 15 Q HN 0.533 nan 8.270 nan 0.000 0.436 16 L N 0.916 122.241 121.223 0.170 0.000 2.042 16 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 16 L C 2.198 179.152 176.870 0.139 0.000 1.076 16 L CA 1.300 56.245 54.840 0.176 0.000 0.749 16 L CB -0.385 41.728 42.059 0.089 0.000 0.893 16 L HN 0.255 nan 8.230 nan 0.000 0.432 17 E N -0.194 120.014 120.200 0.013 0.000 2.268 17 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 17 E C 1.603 178.128 176.600 -0.125 0.000 0.995 17 E CA 0.442 56.806 56.400 -0.059 0.000 0.836 17 E CB -0.122 29.509 29.700 -0.115 0.000 0.763 17 E HN 0.462 nan 8.360 nan 0.000 0.491 18 N N 0.000 118.582 118.700 -0.197 0.000 2.519 18 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 18 N C 0.568 175.798 175.510 -0.466 0.000 1.062 18 N CA 1.011 53.841 53.050 -0.367 0.000 0.910 18 N CB 0.003 38.208 38.487 -0.470 0.000 0.958 18 N HN 0.352 nan 8.380 nan 0.000 0.445 19 Y N -0.939 119.333 120.300 -0.047 0.000 2.481 19 Y HA 0.271 4.819 4.550 -0.003 0.000 0.247 19 Y C 0.796 176.680 175.900 -0.028 0.000 1.151 19 Y CA -0.752 57.331 58.100 -0.028 0.000 1.238 19 Y CB 0.184 38.635 38.460 -0.017 0.000 1.179 19 Y HN -0.123 nan 8.280 nan 0.000 0.524 20 C N 1.568 120.901 119.300 0.056 0.000 2.657 20 C HA 0.110 4.570 4.460 -0.001 0.000 0.404 20 C C 0.926 175.918 174.990 0.002 0.000 1.291 20 C CA -0.774 58.259 59.018 0.025 0.000 2.218 20 C CB -0.527 27.212 27.740 -0.001 0.000 2.687 20 C HN 0.494 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.704 118.700 0.006 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667