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 1guj_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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 I N 0.279 120.664 120.570 -0.309 0.000 2.394 2 I HA -0.079 4.095 4.170 0.008 0.000 0.251 2 I C 2.408 178.406 176.117 -0.200 0.000 1.136 2 I CA 1.295 62.281 61.300 -0.524 0.000 1.425 2 I CB -0.063 37.316 38.000 -1.034 0.000 1.079 2 I HN 0.218 nan 8.210 nan 0.000 0.425 3 V N 1.024 120.852 119.914 -0.143 0.000 2.270 3 V HA -0.214 3.910 4.120 0.008 0.000 0.245 3 V C 2.447 178.519 176.094 -0.037 0.000 1.043 3 V CA 1.771 64.024 62.300 -0.078 0.000 1.014 3 V CB -0.708 31.078 31.823 -0.062 0.000 0.645 3 V HN 0.401 nan 8.190 nan 0.000 0.447 4 E N -0.205 119.983 120.200 -0.020 0.000 2.153 4 E HA -0.277 4.078 4.350 0.008 0.000 0.194 4 E C 2.160 178.770 176.600 0.017 0.000 0.988 4 E CA 1.346 57.747 56.400 0.002 0.000 0.811 4 E CB -0.117 29.590 29.700 0.012 0.000 0.746 4 E HN 0.664 nan 8.360 nan 0.000 0.466 5 Q N -0.744 119.075 119.800 0.033 0.000 2.137 5 Q HA -0.062 4.283 4.340 0.008 0.000 0.198 5 Q C 1.697 177.724 176.000 0.046 0.000 0.960 5 Q CA 1.145 56.985 55.803 0.060 0.000 0.847 5 Q CB 0.275 29.093 28.738 0.133 0.000 0.915 5 Q HN 0.233 nan 8.270 nan 0.000 0.448 6 c N -2.061 116.552 118.600 0.022 0.000 2.964 6 c HA 0.214 4.789 4.570 0.008 0.000 0.358 6 c C 2.400 176.489 174.090 -0.001 0.000 1.289 6 c CA -0.562 55.777 56.329 0.016 0.000 1.856 6 c CB -0.406 42.108 42.510 0.008 0.000 2.488 6 c HN 0.712 nan 8.230 nan 0.000 0.604 7 C N 0.622 119.915 119.300 -0.012 0.000 2.543 7 C HA 0.044 4.509 4.460 0.008 0.000 0.289 7 C C 2.862 177.848 174.990 -0.007 0.000 1.368 7 C CA 1.578 60.588 59.018 -0.014 0.000 1.778 7 C CB -1.021 26.704 27.740 -0.024 0.000 2.155 7 C HN 0.570 nan 8.230 nan 0.000 0.529 8 T N 0.138 114.688 114.554 -0.006 0.000 2.770 8 T HA -0.009 4.346 4.350 0.008 0.000 0.263 8 T C 1.157 175.859 174.700 0.003 0.000 1.039 8 T CA 1.575 63.674 62.100 -0.001 0.000 1.142 8 T CB -0.257 68.610 68.868 -0.000 0.000 0.868 8 T HN 0.571 nan 8.240 nan 0.000 0.435 9 S N -0.831 114.873 115.700 0.008 0.000 2.677 9 S HA 0.653 5.127 4.470 0.008 0.000 0.290 9 S C -0.722 173.886 174.600 0.013 0.000 1.124 9 S CA -0.870 57.337 58.200 0.012 0.000 1.017 9 S CB 0.337 63.548 63.200 0.018 0.000 1.215 9 S HN 0.229 nan 8.310 nan 0.000 0.524 10 I N 1.491 122.071 120.570 0.016 0.000 2.433 10 I HA 0.404 4.579 4.170 0.008 0.000 0.292 10 I C -0.237 175.894 176.117 0.025 0.000 1.001 10 I CA -0.759 60.551 61.300 0.016 0.000 1.119 10 I CB 1.486 39.491 38.000 0.009 0.000 1.289 10 I HN 0.749 nan 8.210 nan 0.000 0.438 11 c N 2.989 121.608 118.600 0.032 0.000 2.470 11 c HA 0.882 5.456 4.570 0.008 0.000 0.341 11 c C 0.614 174.724 174.090 0.033 0.000 1.190 11 c CA -0.630 55.728 56.329 0.048 0.000 1.904 11 c CB 1.085 43.646 42.510 0.085 0.000 2.354 11 c HN 0.836 nan 8.230 nan 0.000 0.509 12 S N 1.310 117.030 115.700 0.032 0.000 2.713 12 S HA 0.456 4.931 4.470 0.008 0.000 0.283 12 S C 0.638 175.244 174.600 0.009 0.000 1.161 12 S CA -0.479 57.721 58.200 -0.000 0.000 0.999 12 S CB 0.929 64.119 63.200 -0.016 0.000 1.039 12 S HN 1.190 nan 8.310 nan 0.000 0.548 13 L N 0.393 121.584 121.223 -0.054 0.000 2.012 13 L HA -0.028 4.317 4.340 0.008 0.000 0.210 13 L C 2.010 178.937 176.870 0.095 0.000 1.073 13 L CA 1.970 56.792 54.840 -0.029 0.000 0.748 13 L CB -1.085 40.892 42.059 -0.136 0.000 0.891 13 L HN 0.806 nan 8.230 nan 0.000 0.431 14 Y N -0.051 120.250 120.300 0.002 0.000 2.352 14 Y HA -0.140 4.415 4.550 0.008 0.000 0.292 14 Y C 2.654 178.534 175.900 -0.034 0.000 1.136 14 Y CA 0.900 58.991 58.100 -0.015 0.000 1.227 14 Y CB -0.863 37.585 38.460 -0.020 0.000 0.991 14 Y HN 0.425 nan 8.280 nan 0.000 0.545 15 Q N -0.825 119.054 119.800 0.132 0.000 2.050 15 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 15 Q C 2.251 178.294 176.000 0.071 0.000 0.980 15 Q CA 1.440 57.273 55.803 0.050 0.000 0.840 15 Q CB -0.477 28.313 28.738 0.087 0.000 0.898 15 Q HN 0.341 nan 8.270 nan 0.000 0.424 16 L N 1.349 122.670 121.223 0.164 0.000 2.046 16 L HA -0.178 4.166 4.340 0.008 0.000 0.208 16 L C 1.825 178.810 176.870 0.192 0.000 1.077 16 L CA 1.808 56.795 54.840 0.245 0.000 0.747 16 L CB -0.275 41.878 42.059 0.156 0.000 0.896 16 L HN 0.166 nan 8.230 nan 0.000 0.432 17 E N -0.854 119.422 120.200 0.127 0.000 2.204 17 E HA -0.196 4.159 4.350 0.008 0.000 0.195 17 E C 1.651 178.258 176.600 0.012 0.000 0.990 17 E CA 0.785 57.239 56.400 0.090 0.000 0.821 17 E CB -0.186 29.587 29.700 0.121 0.000 0.750 17 E HN 0.510 nan 8.360 nan 0.000 0.477 18 N N -0.002 118.648 118.700 -0.083 0.000 2.453 18 N HA -0.114 4.631 4.740 0.008 0.000 0.183 18 N C 0.759 176.114 175.510 -0.258 0.000 1.041 18 N CA 0.829 53.754 53.050 -0.209 0.000 0.900 18 N CB 0.074 38.379 38.487 -0.304 0.000 0.961 18 N HN 0.282 nan 8.380 nan 0.000 0.443 19 Y N -0.136 120.175 120.300 0.017 0.000 2.490 19 Y HA 0.142 4.691 4.550 -0.000 0.000 0.281 19 Y C 1.262 177.168 175.900 0.010 0.000 1.174 19 Y CA -0.606 57.502 58.100 0.012 0.000 1.295 19 Y CB -0.247 38.222 38.460 0.014 0.000 1.062 19 Y HN -0.060 nan 8.280 nan 0.000 0.522 20 C N 0.681 120.051 119.300 0.117 0.000 2.580 20 C HA 0.172 4.636 4.460 0.008 0.000 0.371 20 C C 1.010 176.028 174.990 0.047 0.000 1.308 20 C CA -1.090 57.974 59.018 0.078 0.000 2.428 20 C CB -0.094 27.679 27.740 0.055 0.000 2.529 20 C HN 0.380 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.722 118.700 0.037 0.000 1.763 21 N HA 0.000 4.745 4.740 0.008 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667