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 1m5a_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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 I N 0.639 121.146 120.570 -0.105 0.000 2.233 2 I HA 0.024 4.190 4.170 -0.006 0.000 0.243 2 I C 2.852 178.862 176.117 -0.179 0.000 1.093 2 I CA 1.544 62.734 61.300 -0.183 0.000 1.380 2 I CB -0.238 37.452 38.000 -0.516 0.000 1.067 2 I HN 0.275 nan 8.210 nan 0.000 0.413 3 V N 0.970 120.755 119.914 -0.214 0.000 2.252 3 V HA -0.391 3.725 4.120 -0.006 0.000 0.255 3 V C 2.522 178.568 176.094 -0.082 0.000 1.071 3 V CA 2.470 64.687 62.300 -0.138 0.000 1.050 3 V CB -1.039 30.714 31.823 -0.117 0.000 0.654 3 V HN 0.444 nan 8.190 nan 0.000 0.448 4 E N -0.448 119.715 120.200 -0.062 0.000 2.028 4 E HA -0.195 4.152 4.350 -0.006 0.000 0.191 4 E C 2.246 178.829 176.600 -0.028 0.000 0.988 4 E CA 1.332 57.710 56.400 -0.037 0.000 0.799 4 E CB -0.468 29.217 29.700 -0.026 0.000 0.755 4 E HN 0.637 nan 8.360 nan 0.000 0.447 5 Q N 0.065 119.848 119.800 -0.028 0.000 2.050 5 Q HA -0.179 4.157 4.340 -0.006 0.000 0.202 5 Q C 2.060 178.052 176.000 -0.014 0.000 0.980 5 Q CA 1.788 57.583 55.803 -0.013 0.000 0.840 5 Q CB -0.270 28.466 28.738 -0.004 0.000 0.898 5 Q HN 0.364 nan 8.270 nan 0.000 0.424 6 c N -0.206 118.378 118.600 -0.027 0.000 2.422 6 c HA -0.111 4.455 4.570 -0.006 0.000 0.279 6 c C 3.007 177.085 174.090 -0.018 0.000 1.305 6 c CA 0.616 56.933 56.329 -0.020 0.000 1.757 6 c CB -1.238 41.249 42.510 -0.038 0.000 1.962 6 c HN 0.732 nan 8.230 nan 0.000 0.499 7 C N 1.279 120.564 119.300 -0.024 0.000 2.505 7 C HA -0.044 4.413 4.460 -0.006 0.000 0.279 7 C C 3.093 178.075 174.990 -0.013 0.000 1.316 7 C CA 1.886 60.892 59.018 -0.019 0.000 1.720 7 C CB -1.356 26.369 27.740 -0.025 0.000 2.050 7 C HN 0.745 nan 8.230 nan 0.000 0.493 8 T N -1.910 112.638 114.554 -0.011 0.000 2.904 8 T HA 0.017 4.363 4.350 -0.006 0.000 0.267 8 T C 1.399 176.097 174.700 -0.004 0.000 1.059 8 T CA 1.741 63.837 62.100 -0.007 0.000 1.137 8 T CB -0.218 68.646 68.868 -0.006 0.000 0.879 8 T HN 0.526 nan 8.240 nan 0.000 0.467 9 S N -0.539 115.159 115.700 -0.002 0.000 4.359 9 S HA 0.733 5.200 4.470 -0.006 0.000 0.202 9 S C -1.353 173.249 174.600 0.003 0.000 1.078 9 S CA -0.635 57.566 58.200 0.002 0.000 1.776 9 S CB 0.484 63.686 63.200 0.004 0.000 0.891 9 S HN 0.229 nan 8.310 nan 0.000 0.780 10 I N 0.477 121.051 120.570 0.007 0.000 3.006 10 I HA 0.582 4.749 4.170 -0.006 0.000 0.306 10 I C -1.189 174.938 176.117 0.017 0.000 1.250 10 I CA -0.338 60.968 61.300 0.011 0.000 0.996 10 I CB 1.852 39.859 38.000 0.013 0.000 1.261 10 I HN 0.982 nan 8.210 nan 0.000 0.442 11 c N 1.089 119.702 118.600 0.021 0.000 3.170 11 c HA 0.928 5.494 4.570 -0.006 0.000 0.319 11 c C -0.207 173.912 174.090 0.048 0.000 1.260 11 c CA -0.684 55.666 56.329 0.035 0.000 1.374 11 c CB 0.875 43.401 42.510 0.026 0.000 1.739 11 c HN 0.918 nan 8.230 nan 0.000 0.479 12 S N 1.293 117.041 115.700 0.079 0.000 2.713 12 S HA 0.587 5.053 4.470 -0.006 0.000 0.283 12 S C 0.732 175.377 174.600 0.074 0.000 1.161 12 S CA -0.845 57.420 58.200 0.109 0.000 0.999 12 S CB 0.746 64.067 63.200 0.202 0.000 1.039 12 S HN 0.856 nan 8.310 nan 0.000 0.548 13 L N -0.281 120.949 121.223 0.010 0.000 2.131 13 L HA -0.081 4.256 4.340 -0.006 0.000 0.210 13 L C 1.997 178.765 176.870 -0.170 0.000 1.092 13 L CA 1.343 56.104 54.840 -0.131 0.000 0.759 13 L CB -0.653 41.251 42.059 -0.259 0.000 0.903 13 L HN 0.736 nan 8.230 nan 0.000 0.435 14 Y N 0.203 120.521 120.300 0.030 0.000 2.314 14 Y HA -0.190 4.359 4.550 -0.002 0.000 0.293 14 Y C 2.735 178.659 175.900 0.041 0.000 1.129 14 Y CA 0.882 58.999 58.100 0.028 0.000 1.201 14 Y CB -0.348 38.123 38.460 0.019 0.000 0.999 14 Y HN 0.211 nan 8.280 nan 0.000 0.541 15 Q N -0.068 119.856 119.800 0.208 0.000 2.170 15 Q HA -0.170 4.166 4.340 -0.006 0.000 0.203 15 Q C 2.067 178.188 176.000 0.201 0.000 0.976 15 Q CA 1.411 57.315 55.803 0.169 0.000 0.858 15 Q CB -0.295 28.530 28.738 0.146 0.000 0.907 15 Q HN 0.526 nan 8.270 nan 0.000 0.433 16 L N 0.461 121.771 121.223 0.147 0.000 2.156 16 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 16 L C 1.968 178.944 176.870 0.176 0.000 1.095 16 L CA 0.859 55.812 54.840 0.188 0.000 0.770 16 L CB -0.306 41.794 42.059 0.068 0.000 0.914 16 L HN 0.244 nan 8.230 nan 0.000 0.439 17 E N 0.420 120.663 120.200 0.071 0.000 2.331 17 E HA -0.180 4.166 4.350 -0.006 0.000 0.199 17 E C 1.365 177.963 176.600 -0.003 0.000 1.008 17 E CA 0.540 56.959 56.400 0.032 0.000 0.843 17 E CB -0.053 29.660 29.700 0.023 0.000 0.761 17 E HN 0.516 nan 8.360 nan 0.000 0.507 18 N N -0.174 118.512 118.700 -0.024 0.000 2.520 18 N HA -0.126 4.611 4.740 -0.006 0.000 0.185 18 N C 0.539 175.687 175.510 -0.603 0.000 1.068 18 N CA 0.877 53.776 53.050 -0.252 0.000 0.911 18 N CB -0.026 38.312 38.487 -0.248 0.000 0.961 18 N HN 0.351 nan 8.380 nan 0.000 0.446 19 Y N -0.075 120.228 120.300 0.004 0.000 2.458 19 Y HA 0.230 4.778 4.550 -0.004 0.000 0.256 19 Y C 0.980 176.878 175.900 -0.002 0.000 1.159 19 Y CA -0.754 57.347 58.100 0.001 0.000 1.261 19 Y CB 0.055 38.514 38.460 -0.001 0.000 1.119 19 Y HN -0.084 nan 8.280 nan 0.000 0.524 20 C N 1.493 120.805 119.300 0.020 0.000 2.656 20 C HA 0.109 4.565 4.460 -0.006 0.000 0.391 20 C C 0.944 175.928 174.990 -0.010 0.000 1.300 20 C CA -1.038 57.990 59.018 0.017 0.000 2.302 20 C CB -0.126 27.617 27.740 0.006 0.000 2.655 20 C HN 0.371 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667