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 3e7z_1_C 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 I N 0.341 120.887 120.570 -0.040 0.000 2.091 2 I HA -0.179 3.987 4.170 -0.008 0.000 0.239 2 I C 2.393 178.423 176.117 -0.144 0.000 1.061 2 I CA 2.349 63.564 61.300 -0.142 0.000 1.317 2 I CB -0.396 37.221 38.000 -0.637 0.000 1.031 2 I HN 0.237 nan 8.210 nan 0.000 0.401 3 V N 1.532 121.341 119.914 -0.175 0.000 2.324 3 V HA -0.296 3.820 4.120 -0.008 0.000 0.250 3 V C 2.493 178.547 176.094 -0.067 0.000 1.060 3 V CA 2.400 64.628 62.300 -0.120 0.000 1.042 3 V CB -1.067 30.693 31.823 -0.106 0.000 0.650 3 V HN 0.486 nan 8.190 nan 0.000 0.450 4 E N -0.240 119.931 120.200 -0.048 0.000 2.051 4 E HA -0.165 4.180 4.350 -0.008 0.000 0.189 4 E C 2.213 178.803 176.600 -0.016 0.000 0.979 4 E CA 1.112 57.496 56.400 -0.026 0.000 0.803 4 E CB -0.400 29.291 29.700 -0.015 0.000 0.761 4 E HN 0.666 nan 8.360 nan 0.000 0.451 5 Q N 0.012 119.805 119.800 -0.011 0.000 2.045 5 Q HA -0.213 4.122 4.340 -0.008 0.000 0.206 5 Q C 1.991 177.989 176.000 -0.002 0.000 0.991 5 Q CA 2.124 57.928 55.803 0.002 0.000 0.851 5 Q CB -0.277 28.471 28.738 0.018 0.000 0.911 5 Q HN 0.356 nan 8.270 nan 0.000 0.418 6 c N -0.592 118.000 118.600 -0.013 0.000 2.410 6 c HA -0.137 4.428 4.570 -0.008 0.000 0.281 6 c C 2.918 177.001 174.090 -0.013 0.000 1.318 6 c CA 0.683 57.004 56.329 -0.012 0.000 1.776 6 c CB -1.141 41.352 42.510 -0.028 0.000 1.942 6 c HN 0.758 nan 8.230 nan 0.000 0.508 7 C N -0.367 118.923 119.300 -0.017 0.000 2.525 7 C HA 0.032 4.487 4.460 -0.008 0.000 0.291 7 C C 2.860 177.844 174.990 -0.009 0.000 1.351 7 C CA 1.353 60.362 59.018 -0.015 0.000 1.771 7 C CB -1.246 26.482 27.740 -0.020 0.000 2.177 7 C HN 0.624 nan 8.230 nan 0.000 0.510 8 T N 0.671 115.221 114.554 -0.007 0.000 2.894 8 T HA 0.014 4.359 4.350 -0.008 0.000 0.258 8 T C 1.549 176.249 174.700 0.000 0.000 1.043 8 T CA 1.704 63.803 62.100 -0.003 0.000 1.141 8 T CB -0.073 68.793 68.868 -0.002 0.000 0.873 8 T HN 0.766 nan 8.240 nan 0.000 0.449 9 S N -0.275 115.426 115.700 0.002 0.000 3.446 9 S HA 0.637 5.102 4.470 -0.008 0.000 0.177 9 S C -0.150 174.454 174.600 0.007 0.000 0.834 9 S CA -0.647 57.557 58.200 0.006 0.000 1.201 9 S CB 0.475 63.680 63.200 0.009 0.000 0.765 9 S HN 0.281 nan 8.310 nan 0.000 0.761 10 I N 0.367 120.944 120.570 0.011 0.000 2.842 10 I HA 0.533 4.698 4.170 -0.008 0.000 0.297 10 I C -1.784 174.346 176.117 0.022 0.000 1.380 10 I CA -0.740 60.569 61.300 0.014 0.000 1.018 10 I CB 2.033 40.042 38.000 0.015 0.000 1.311 10 I HN 1.079 nan 8.210 nan 0.000 0.439 11 c N 2.762 121.377 118.600 0.025 0.000 3.080 11 c HA 0.933 5.498 4.570 -0.008 0.000 0.307 11 c C -0.045 174.074 174.090 0.048 0.000 1.311 11 c CA -0.566 55.787 56.329 0.040 0.000 1.533 11 c CB 0.970 43.503 42.510 0.038 0.000 1.970 11 c HN 0.814 nan 8.230 nan 0.000 0.467 12 S N 0.837 116.581 115.700 0.074 0.000 2.651 12 S HA 0.580 5.045 4.470 -0.008 0.000 0.291 12 S C 0.538 175.177 174.600 0.066 0.000 1.141 12 S CA -0.844 57.413 58.200 0.096 0.000 1.027 12 S CB 0.876 64.180 63.200 0.173 0.000 1.043 12 S HN 0.832 nan 8.310 nan 0.000 0.530 13 L N 0.174 121.393 121.223 -0.007 0.000 2.275 13 L HA -0.052 4.283 4.340 -0.008 0.000 0.215 13 L C 1.788 178.558 176.870 -0.167 0.000 1.119 13 L CA 1.112 55.878 54.840 -0.124 0.000 0.790 13 L CB -0.650 41.272 42.059 -0.228 0.000 0.919 13 L HN 0.747 nan 8.230 nan 0.000 0.443 14 Y N 0.126 120.443 120.300 0.028 0.000 2.242 14 Y HA -0.219 4.328 4.550 -0.006 0.000 0.291 14 Y C 2.754 178.674 175.900 0.035 0.000 1.137 14 Y CA 1.071 59.185 58.100 0.025 0.000 1.181 14 Y CB -0.367 38.103 38.460 0.016 0.000 0.989 14 Y HN 0.179 nan 8.280 nan 0.000 0.527 15 Q N -0.144 119.767 119.800 0.186 0.000 2.124 15 Q HA -0.156 4.179 4.340 -0.008 0.000 0.202 15 Q C 2.179 178.290 176.000 0.185 0.000 0.977 15 Q CA 1.339 57.234 55.803 0.152 0.000 0.850 15 Q CB -0.267 28.554 28.738 0.138 0.000 0.901 15 Q HN 0.505 nan 8.270 nan 0.000 0.429 16 L N 0.460 121.774 121.223 0.152 0.000 2.201 16 L HA -0.159 4.176 4.340 -0.008 0.000 0.212 16 L C 2.261 179.243 176.870 0.187 0.000 1.105 16 L CA 0.863 55.819 54.840 0.193 0.000 0.775 16 L CB -0.243 41.859 42.059 0.072 0.000 0.913 16 L HN 0.289 nan 8.230 nan 0.000 0.440 17 E N 0.519 120.770 120.200 0.084 0.000 2.265 17 E HA -0.213 4.133 4.350 -0.008 0.000 0.196 17 E C 1.582 178.196 176.600 0.023 0.000 0.996 17 E CA 0.808 57.233 56.400 0.042 0.000 0.832 17 E CB 0.006 29.715 29.700 0.014 0.000 0.756 17 E HN 0.584 nan 8.360 nan 0.000 0.491 18 N N -0.862 117.829 118.700 -0.014 0.000 2.364 18 N HA -0.169 4.566 4.740 -0.008 0.000 0.183 18 N C 0.627 175.917 175.510 -0.366 0.000 1.022 18 N CA 0.798 53.720 53.050 -0.214 0.000 0.883 18 N CB 0.029 38.309 38.487 -0.346 0.000 0.965 18 N HN 0.231 nan 8.380 nan 0.000 0.438 19 Y N -0.059 120.244 120.300 0.005 0.000 2.457 19 Y HA 0.247 4.795 4.550 -0.002 0.000 0.263 19 Y C 0.740 176.640 175.900 -0.001 0.000 1.164 19 Y CA -0.791 57.310 58.100 0.002 0.000 1.274 19 Y CB -0.058 38.403 38.460 0.000 0.000 1.097 19 Y HN 0.010 nan 8.280 nan 0.000 0.523 20 C N 1.733 121.083 119.300 0.082 0.000 2.656 20 C HA 0.146 4.601 4.460 -0.008 0.000 0.391 20 C C 0.765 175.770 174.990 0.025 0.000 1.300 20 C CA -0.915 58.133 59.018 0.049 0.000 2.302 20 C CB -0.089 27.667 27.740 0.028 0.000 2.655 20 C HN 0.383 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.713 118.700 0.022 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.057 53.050 0.012 0.000 0.885 21 N CB 0.000 38.496 38.487 0.015 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667