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 1du9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGcEEcPMHc KGKNAKPTcD DGVcNcNV 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 V HA 0.000 4.299 4.120 0.299 0.000 0.244 1 V C 0.000 176.144 176.094 0.084 0.000 1.182 1 V CA 0.000 62.383 62.300 0.138 0.000 1.235 1 V CB 0.000 31.851 31.823 0.046 0.000 1.184 2 G N 0.044 108.896 108.800 0.088 0.000 2.682 2 G HA2 0.139 4.121 3.960 0.037 0.000 0.290 2 G HA3 0.139 4.124 3.960 0.042 0.000 0.290 2 G C -0.186 174.739 174.900 0.041 0.000 1.425 2 G CA 0.217 45.346 45.100 0.049 0.000 0.807 2 G HN -0.414 7.952 8.290 0.127 0.000 0.482 3 c N -0.882 117.734 118.600 0.026 0.000 2.446 3 c HA 0.064 4.647 4.570 0.022 0.000 0.279 3 c C 1.733 175.834 174.090 0.018 0.000 1.366 3 c CA 1.387 57.728 56.329 0.020 0.000 1.763 3 c CB -0.580 41.938 42.510 0.014 0.000 1.929 3 c HN 0.379 8.623 8.230 0.022 0.000 0.509 4 E N -1.035 119.174 120.200 0.016 0.000 2.474 4 E HA 0.054 4.409 4.350 0.008 0.000 0.195 4 E C -0.400 176.204 176.600 0.007 0.000 1.039 4 E CA 0.886 57.292 56.400 0.009 0.000 0.881 4 E CB 0.158 29.862 29.700 0.006 0.000 0.970 4 E HN 0.521 8.868 8.360 0.018 0.024 0.486 5 E N -2.009 118.202 120.200 0.018 0.000 2.921 5 E HA 0.214 4.555 4.350 -0.014 0.000 0.203 5 E C -0.599 176.028 176.600 0.045 0.000 0.975 5 E CA -0.345 56.060 56.400 0.008 0.000 1.225 5 E CB 0.734 30.435 29.700 0.001 0.000 1.048 5 E HN -0.435 7.742 8.360 0.029 0.201 0.477 6 c N 0.813 119.446 118.600 0.055 0.000 2.544 6 c HA 0.080 4.730 4.570 0.134 0.000 0.280 6 c C -0.777 173.354 174.090 0.069 0.000 1.295 6 c CA 4.871 61.248 56.329 0.081 0.000 1.702 6 c CB -2.427 40.114 42.510 0.052 0.000 2.090 6 c HN 0.287 8.539 8.230 0.037 0.000 0.493 7 P HA -0.250 4.186 4.420 0.026 0.000 0.217 7 P C 0.795 178.107 177.300 0.019 0.000 1.151 7 P CA 2.682 65.796 63.100 0.023 0.000 0.849 7 P CB -0.233 31.473 31.700 0.010 0.000 0.787 8 M N -4.200 115.398 119.600 -0.002 0.000 2.077 8 M HA -0.225 4.238 4.480 -0.028 0.000 0.261 8 M C 1.140 177.428 176.300 -0.020 0.000 1.070 8 M CA 3.166 58.442 55.300 -0.040 0.000 1.125 8 M CB -0.003 32.534 32.600 -0.104 0.000 1.339 8 M HN -0.340 7.927 8.290 -0.006 0.020 0.409 9 H N -2.906 116.164 119.070 -0.000 0.000 2.325 9 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 9 H C 1.015 176.343 175.328 -0.000 0.000 1.053 9 H CA 2.290 58.337 56.048 -0.000 0.000 1.204 9 H CB 0.580 30.342 29.762 -0.000 0.000 1.383 9 H HN -0.637 7.667 8.280 0.041 0.000 0.532 10 c N 1.357 120.052 118.600 0.159 0.000 2.442 10 c HA -0.072 4.538 4.570 0.066 0.000 0.362 10 c C -1.826 172.295 174.090 0.051 0.000 1.242 10 c CA 0.372 56.745 56.329 0.075 0.000 1.741 10 c CB -2.289 40.248 42.510 0.045 0.000 2.378 10 c HN -0.369 7.972 8.230 0.185 0.000 0.549 11 K N 6.309 126.732 120.400 0.039 0.000 2.601 11 K HA 0.333 4.667 4.320 0.022 0.000 0.249 11 K C -1.114 175.497 176.600 0.018 0.000 0.966 11 K CA -0.286 56.016 56.287 0.025 0.000 0.827 11 K CB 0.961 33.473 32.500 0.021 0.000 1.178 11 K HN 0.006 8.281 8.250 0.041 0.000 0.437 12 G N 2.852 111.661 108.800 0.014 0.000 3.009 12 G HA2 0.087 4.053 3.960 0.010 0.000 0.183 12 G HA3 0.087 4.053 3.960 0.010 0.000 0.183 12 G C -1.088 173.817 174.900 0.008 0.000 1.613 12 G CA 1.187 46.293 45.100 0.010 0.000 0.910 12 G HN 0.276 8.574 8.290 0.014 0.000 0.785 13 K N -1.684 118.720 120.400 0.007 0.000 2.948 13 K HA 0.177 4.500 4.320 0.005 0.000 0.182 13 K C -0.571 176.032 176.600 0.005 0.000 1.750 13 K CA 0.728 57.018 56.287 0.005 0.000 1.390 13 K CB 0.999 33.501 32.500 0.004 0.000 1.986 13 K HN -0.256 7.998 8.250 0.007 0.000 0.628 14 N N -0.331 118.372 118.700 0.005 0.000 2.416 14 N HA 0.096 4.838 4.740 0.004 0.000 0.267 14 N C -2.347 173.166 175.510 0.005 0.000 1.294 14 N CA -0.092 52.961 53.050 0.004 0.000 0.891 14 N CB 1.956 40.445 38.487 0.003 0.000 1.238 14 N HN -0.193 8.190 8.380 0.005 0.000 0.508 15 A N 0.175 122.998 122.820 0.006 0.000 2.399 15 A HA 0.339 4.861 4.320 0.005 -0.198 0.327 15 A C -1.457 176.132 177.584 0.008 0.000 1.367 15 A CA -1.325 50.716 52.037 0.007 0.000 0.842 15 A CB 0.572 19.577 19.000 0.008 0.000 1.142 15 A HN -0.312 7.772 8.150 0.007 0.070 0.495 16 K N 5.066 125.470 120.400 0.007 0.000 2.201 16 K HA 0.364 4.689 4.320 0.009 0.000 0.278 16 K C -1.842 174.763 176.600 0.009 0.000 1.027 16 K CA -3.188 53.104 56.287 0.008 0.000 0.909 16 K CB 1.625 34.129 32.500 0.006 0.000 1.062 16 K HN -0.439 7.768 8.250 0.005 0.047 0.465 17 P HA 0.092 4.633 4.420 0.012 -0.113 0.278 17 P C -1.120 176.186 177.300 0.010 0.000 1.238 17 P CA -0.537 62.571 63.100 0.013 0.000 0.794 17 P CB 0.762 32.474 31.700 0.020 0.000 0.955 18 T N 0.680 115.239 114.554 0.008 0.000 2.903 18 T HA 0.272 4.626 4.350 0.007 0.000 0.299 18 T C -2.385 172.319 174.700 0.006 0.000 1.093 18 T CA -1.636 60.468 62.100 0.006 0.000 1.002 18 T CB 1.536 70.406 68.868 0.004 0.000 1.127 18 T HN 0.170 8.310 8.240 0.008 0.105 0.488 19 c N 4.843 123.447 118.600 0.006 0.000 2.301 19 c HA 0.186 4.760 4.570 0.006 0.000 0.323 19 c C -1.252 172.840 174.090 0.004 0.000 1.265 19 c CA -1.010 55.322 56.329 0.006 0.000 1.503 19 c CB 0.756 43.271 42.510 0.008 0.000 2.195 19 c HN 0.345 8.578 8.230 0.006 0.000 0.477 20 D N 6.029 126.430 120.400 0.002 0.000 2.440 20 D HA 0.142 4.783 4.640 0.001 0.000 0.252 20 D C -0.794 175.507 176.300 0.001 0.000 1.180 20 D CA -0.341 53.660 54.000 0.001 0.000 0.894 20 D CB 1.984 42.783 40.800 -0.001 0.000 1.111 20 D HN 0.261 8.518 8.370 0.002 0.114 0.544 21 D N 7.785 128.186 120.400 0.001 0.000 2.697 21 D HA -0.329 4.312 4.640 0.002 0.000 0.238 21 D C -0.006 176.295 176.300 0.002 0.000 1.152 21 D CA 1.219 55.219 54.000 0.001 0.000 0.666 21 D CB -0.835 39.965 40.800 0.000 0.000 1.037 21 D HN 0.594 8.965 8.370 0.002 0.000 0.423 22 G N -5.128 103.674 108.800 0.003 0.000 2.168 22 G HA2 -0.429 3.535 3.960 0.007 0.000 0.257 22 G HA3 -0.429 3.534 3.960 0.005 0.000 0.257 22 G C -0.783 174.120 174.900 0.004 0.000 0.997 22 G CA 0.157 45.260 45.100 0.005 0.000 0.708 22 G HN 0.234 8.526 8.290 0.004 0.000 0.520 23 V N 0.367 120.282 119.914 0.001 0.000 2.293 23 V HA 0.168 4.286 4.120 -0.004 0.000 0.275 23 V C -0.752 175.341 176.094 -0.002 0.000 1.021 23 V CA -1.544 60.755 62.300 -0.002 0.000 0.815 23 V CB 0.503 32.323 31.823 -0.005 0.000 1.025 23 V HN -0.438 7.559 8.190 0.002 0.195 0.448 24 c N 10.623 129.223 118.600 -0.001 0.000 2.644 24 c HA 0.444 5.250 4.570 0.006 -0.232 0.417 24 c C -0.237 173.848 174.090 -0.009 0.000 1.304 24 c CA 0.202 56.532 56.329 0.002 0.000 2.035 24 c CB -0.233 42.286 42.510 0.015 0.000 2.673 24 c HN 0.580 8.809 8.230 -0.001 0.000 0.602 25 N N 3.089 121.786 118.700 -0.004 0.000 2.600 25 N HA 0.158 4.888 4.740 -0.016 0.000 0.272 25 N C -2.049 173.460 175.510 -0.002 0.000 1.095 25 N CA 0.223 53.268 53.050 -0.008 0.000 0.993 25 N CB 3.417 41.898 38.487 -0.009 0.000 1.603 25 N HN 0.280 8.662 8.380 0.002 0.000 0.526 26 c N 2.138 120.737 118.600 -0.002 0.000 2.319 26 c HA 0.805 5.581 4.570 0.005 -0.203 0.335 26 c C -0.512 173.578 174.090 0.000 0.000 1.274 26 c CA -2.063 54.268 56.329 0.003 0.000 1.806 26 c CB 1.649 44.164 42.510 0.008 0.000 2.329 26 c HN 0.440 8.666 8.230 -0.008 0.000 0.524 27 N N 3.219 121.920 118.700 0.002 0.000 3.420 27 N HA 0.192 4.932 4.740 -0.001 0.000 0.211 27 N C -1.076 174.435 175.510 0.002 0.000 1.201 27 N CA -0.093 52.957 53.050 0.001 0.000 1.134 27 N CB 2.356 40.843 38.487 -0.000 0.000 1.366 27 N HN 0.555 8.937 8.380 0.003 0.000 0.606 28 V N 0.000 119.915 119.914 0.002 0.000 2.409 28 V HA 0.000 4.393 4.120 0.003 -0.271 0.244 28 V CA 0.000 62.301 62.300 0.003 0.000 1.235 28 V CB 0.000 31.824 31.823 0.002 0.000 1.184 28 V HN 0.000 8.191 8.190 0.002 0.000 0.556