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 2iwj_1_A DATA FIRST_RESID 23 DATA SEQUENCE RAPRRQGCWK CGKTGHVMAK CPERQAG 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 23 R HA 0.000 4.325 4.340 -0.024 0.000 0.208 23 R C 0.000 176.309 176.300 0.015 0.000 0.893 23 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 23 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 24 A N -0.458 122.373 122.820 0.017 0.000 2.312 24 A HA -0.181 4.153 4.320 0.023 0.000 0.286 24 A C -0.955 176.653 177.584 0.041 0.000 1.425 24 A CA 0.661 52.713 52.037 0.025 0.000 0.748 24 A CB -1.626 17.385 19.000 0.019 0.000 1.126 24 A HN 0.447 8.603 8.150 0.010 0.000 0.368 25 P HA -0.083 4.397 4.420 0.099 0.000 0.226 25 P C 0.875 178.216 177.300 0.068 0.000 1.153 25 P CA 0.447 63.598 63.100 0.084 0.000 0.777 25 P CB 0.305 32.073 31.700 0.113 0.000 0.794 26 R N 0.524 121.053 120.500 0.048 0.000 2.170 26 R HA -0.186 4.176 4.340 0.036 0.000 0.242 26 R C 1.470 177.791 176.300 0.035 0.000 1.145 26 R CA 1.906 58.028 56.100 0.036 0.000 0.984 26 R CB -0.760 29.555 30.300 0.025 0.000 0.869 26 R HN 0.350 8.601 8.270 0.043 0.045 0.455 27 R N -2.748 117.775 120.500 0.037 0.000 2.328 27 R HA -0.109 4.247 4.340 0.027 0.000 0.207 27 R C 1.481 177.806 176.300 0.042 0.000 1.056 27 R CA 1.465 57.586 56.100 0.034 0.000 1.016 27 R CB 0.067 30.386 30.300 0.031 0.000 0.872 27 R HN -0.526 7.735 8.270 0.040 0.033 0.471 28 Q N -3.074 116.759 119.800 0.055 0.000 1.985 28 Q HA 0.101 4.476 4.340 0.058 0.000 0.221 28 Q C 0.266 176.316 176.000 0.084 0.000 0.728 28 Q CA -0.032 55.811 55.803 0.067 0.000 0.882 28 Q CB 2.027 30.810 28.738 0.075 0.000 1.203 28 Q HN -0.233 8.019 8.270 0.059 0.053 0.441 29 G N 0.292 109.139 108.800 0.079 0.000 2.168 29 G HA2 -0.434 3.571 3.960 0.075 0.000 0.257 29 G HA3 -0.434 3.573 3.960 0.078 0.000 0.257 29 G C -0.178 174.811 174.900 0.148 0.000 0.997 29 G CA 1.116 46.273 45.100 0.094 0.000 0.708 29 G HN 0.204 8.536 8.290 0.070 0.000 0.520 30 C N -3.628 115.751 119.300 0.131 0.000 4.085 30 C HA -0.457 4.158 4.460 0.088 -0.102 0.292 30 C C 1.468 176.484 174.990 0.042 0.000 1.517 30 C CA 0.589 59.659 59.018 0.086 0.000 2.072 30 C CB -3.032 24.776 27.740 0.113 0.000 1.308 30 C HN -0.067 8.192 8.230 0.116 0.040 0.788 31 W N 0.010 121.264 121.300 -0.077 0.000 2.468 31 W HA -0.395 4.202 4.660 -0.106 0.000 0.262 31 W C -0.364 176.107 176.519 -0.081 0.000 1.241 31 W CA 2.708 60.005 57.345 -0.081 0.000 1.232 31 W CB -0.017 29.415 29.460 -0.047 0.000 1.124 31 W HN -0.388 7.907 8.180 0.307 0.068 0.597 32 K N -3.374 116.987 120.400 -0.065 0.000 2.399 32 K HA 0.090 4.272 4.320 -0.229 0.000 0.196 32 K C 1.204 177.737 176.600 -0.113 0.000 1.117 32 K CA 0.579 56.791 56.287 -0.125 0.000 0.965 32 K CB 0.654 33.137 32.500 -0.029 0.000 0.983 32 K HN -0.280 8.292 8.250 0.046 -0.294 0.531 33 C N -0.276 118.979 119.300 -0.074 0.000 2.413 33 C HA -0.274 4.190 4.460 0.006 0.000 0.276 33 C C -0.004 174.912 174.990 -0.123 0.000 1.236 33 C CA 1.570 60.567 59.018 -0.035 0.000 1.735 33 C CB 0.206 27.982 27.740 0.060 0.000 2.031 33 C HN 0.064 8.606 8.230 -0.038 -0.335 0.474 34 G N -4.466 104.079 108.800 -0.424 0.000 3.771 34 G HA2 -0.184 3.590 3.960 -0.310 0.000 0.221 34 G HA3 -0.184 3.559 3.960 -0.363 0.000 0.221 34 G C -0.418 174.002 174.900 -0.800 0.000 0.897 34 G CA 0.053 44.843 45.100 -0.517 0.000 1.034 34 G HN 0.268 8.304 8.290 -0.423 0.000 0.720 35 K N 1.347 121.278 120.400 -0.783 0.000 2.362 35 K HA -0.231 3.850 4.320 -0.398 0.000 0.202 35 K C 0.852 177.375 176.600 -0.129 0.000 1.045 35 K CA 2.327 58.397 56.287 -0.362 0.000 0.936 35 K CB -0.293 32.206 32.500 -0.000 0.000 0.747 35 K HN 0.181 7.942 8.250 -0.634 0.109 0.467 36 T N -6.479 107.906 114.554 -0.281 0.000 2.946 36 T HA -0.195 4.099 4.350 -0.093 0.000 0.271 36 T C 1.067 175.717 174.700 -0.084 0.000 1.104 36 T CA 1.624 63.598 62.100 -0.210 0.000 1.114 36 T CB -0.299 68.342 68.868 -0.379 0.000 0.867 36 T HN -0.196 7.711 8.240 -0.458 0.058 0.513 37 G N 0.777 109.542 108.800 -0.058 0.000 4.211 37 G HA2 -0.050 3.910 3.960 0.001 0.000 0.192 37 G HA3 -0.050 3.933 3.960 0.039 0.000 0.192 37 G C -0.564 174.397 174.900 0.102 0.000 0.951 37 G CA 0.062 45.174 45.100 0.021 0.000 0.804 37 G HN 0.060 8.129 8.290 -0.123 0.147 0.489 38 H N 2.696 121.754 119.070 -0.021 0.000 2.703 38 H HA 0.089 4.635 4.556 -0.017 0.000 0.377 38 H C -0.660 174.668 175.328 -0.001 0.000 1.392 38 H CA -0.489 55.551 56.048 -0.014 0.000 1.458 38 H CB 0.818 30.568 29.762 -0.019 0.000 1.529 38 H HN 0.160 8.381 8.280 0.080 0.107 0.619 39 V N -0.050 119.787 119.914 -0.129 0.000 2.715 39 V HA 0.103 4.160 4.120 -0.105 0.000 0.310 39 V C 0.622 176.470 176.094 -0.410 0.000 1.054 39 V CA -1.451 60.733 62.300 -0.192 0.000 0.928 39 V CB 2.888 34.660 31.823 -0.085 0.000 1.007 39 V HN 0.158 8.275 8.190 -0.123 0.000 0.437 40 M N 3.765 123.197 119.600 -0.280 0.000 2.539 40 M HA -0.245 4.018 4.480 -0.362 0.000 0.261 40 M C -0.157 176.044 176.300 -0.164 0.000 1.069 40 M CA 1.220 56.376 55.300 -0.239 0.000 1.081 40 M CB -1.015 31.523 32.600 -0.102 0.000 1.412 40 M HN 0.488 8.680 8.290 -0.163 0.000 0.482 41 A N -4.009 118.731 122.820 -0.133 0.000 2.195 41 A HA 0.020 4.298 4.320 -0.069 0.000 0.210 41 A C 0.721 178.254 177.584 -0.085 0.000 1.165 41 A CA 1.013 52.999 52.037 -0.086 0.000 0.806 41 A CB -0.048 18.917 19.000 -0.058 0.000 0.847 41 A HN -0.284 7.740 8.150 -0.133 0.047 0.482 42 K N -1.096 119.230 120.400 -0.123 0.000 2.276 42 K HA -0.023 4.268 4.320 -0.050 0.000 0.198 42 K C 1.342 177.895 176.600 -0.078 0.000 1.052 42 K CA 1.224 57.460 56.287 -0.085 0.000 0.984 42 K CB 0.809 33.269 32.500 -0.067 0.000 0.836 42 K HN -0.275 7.738 8.250 -0.185 0.126 0.490 43 C N 2.170 121.358 119.300 -0.186 0.000 2.382 43 C HA -0.052 4.454 4.460 0.077 0.000 0.274 43 C C -0.543 174.447 174.990 0.000 0.000 1.180 43 C CA 4.401 63.365 59.018 -0.089 0.000 1.799 43 C CB -2.708 24.885 27.740 -0.246 0.000 2.094 43 C HN 0.064 8.080 8.230 -0.357 0.000 0.468 44 P HA -0.293 4.253 4.420 0.006 -0.122 0.219 44 P C 1.181 178.485 177.300 0.007 0.000 1.146 44 P CA 2.216 65.314 63.100 -0.003 0.000 0.808 44 P CB -0.681 31.012 31.700 -0.012 0.000 0.779 45 E N -2.166 118.038 120.200 0.007 0.000 2.267 45 E HA -0.280 4.074 4.350 0.006 0.000 0.197 45 E C 1.606 178.217 176.600 0.019 0.000 0.998 45 E CA 2.197 58.603 56.400 0.011 0.000 0.830 45 E CB -0.104 29.601 29.700 0.010 0.000 0.751 45 E HN -0.435 7.890 8.360 -0.001 0.035 0.491 46 R N -4.128 116.391 120.500 0.032 0.000 2.373 46 R HA 0.166 4.520 4.340 0.023 0.000 0.221 46 R C 0.129 176.449 176.300 0.034 0.000 0.893 46 R CA 0.805 56.926 56.100 0.034 0.000 1.049 46 R CB 0.994 31.323 30.300 0.049 0.000 1.119 46 R HN -0.234 7.907 8.270 0.039 0.153 0.535 47 Q N -2.106 117.715 119.800 0.034 0.000 2.064 47 Q HA 0.200 4.557 4.340 0.030 0.000 0.213 47 Q C -0.629 175.385 176.000 0.023 0.000 0.779 47 Q CA -0.513 55.310 55.803 0.033 0.000 1.032 47 Q CB 0.962 29.728 28.738 0.047 0.000 1.203 47 Q HN -0.671 7.516 8.270 0.033 0.103 0.457 48 A N -1.116 121.714 122.820 0.017 0.000 2.799 48 A HA -0.319 4.071 4.320 0.009 -0.064 0.287 48 A C -1.316 176.274 177.584 0.010 0.000 1.484 48 A CA 1.064 53.108 52.037 0.011 0.000 0.813 48 A CB -1.718 17.288 19.000 0.010 0.000 1.009 48 A HN -0.116 8.044 8.150 0.017 0.000 0.545 49 G N 0.000 108.806 108.800 0.010 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 49 G CA 0.000 45.105 45.100 0.008 0.000 0.502 49 G HN 0.000 8.267 8.290 0.013 0.031 0.925