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 3ir0_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.795 175.800 -0.008 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 V N 2.985 122.895 119.914 -0.007 0.000 2.495 2 V HA 0.483 4.604 4.120 0.000 0.000 0.298 2 V C -0.070 176.019 176.094 -0.009 0.000 1.031 2 V CA -1.370 60.925 62.300 -0.008 0.000 0.871 2 V CB 1.495 33.316 31.823 -0.003 0.000 0.988 2 V HN 0.926 nan 8.190 nan 0.000 0.432 3 N N 2.296 120.986 118.700 -0.017 0.000 2.424 3 N HA 0.309 5.050 4.740 0.000 0.000 0.257 3 N C -0.220 175.275 175.510 -0.026 0.000 1.250 3 N CA -0.192 52.845 53.050 -0.022 0.000 0.946 3 N CB 1.216 39.685 38.487 -0.031 0.000 1.175 3 N HN 0.692 nan 8.380 nan 0.000 0.477 4 Q N -0.066 119.722 119.800 -0.020 0.000 2.286 4 Q HA 0.370 4.710 4.340 0.000 0.000 0.250 4 Q C -0.475 175.516 176.000 -0.015 0.000 1.021 4 Q CA -0.455 55.357 55.803 0.014 0.000 0.930 4 Q CB 0.646 29.405 28.738 0.035 0.000 1.266 4 Q HN 0.491 nan 8.270 nan 0.000 0.491 5 H N 0.457 119.510 119.070 -0.029 0.000 2.683 5 H HA 0.287 4.843 4.556 0.000 0.000 0.339 5 H C -0.655 174.657 175.328 -0.028 0.000 1.081 5 H CA 0.161 56.197 56.048 -0.021 0.000 1.432 5 H CB 0.497 30.248 29.762 -0.018 0.000 1.462 5 H HN 0.267 nan 8.280 nan 0.000 0.557 6 L N 3.767 125.042 121.223 0.086 0.000 2.372 6 L HA 0.290 4.630 4.340 0.000 0.000 0.274 6 L C -0.728 176.199 176.870 0.095 0.000 0.988 6 L CA -0.403 54.478 54.840 0.069 0.000 0.833 6 L CB 1.340 43.416 42.059 0.029 0.000 1.236 6 L HN 0.562 nan 8.230 nan 0.000 0.410 7 C N 2.224 121.606 119.300 0.135 0.000 2.507 7 C HA 0.876 5.337 4.460 0.000 0.000 0.319 7 C C 1.226 176.291 174.990 0.125 0.000 1.208 7 C CA 0.050 59.146 59.018 0.131 0.000 1.619 7 C CB 0.887 28.700 27.740 0.122 0.000 2.230 7 C HN 1.104 nan 8.230 nan 0.000 0.492 8 G N 2.936 111.775 108.800 0.065 0.000 2.622 8 G HA2 -0.345 3.615 3.960 0.000 0.000 0.307 8 G HA3 -0.345 3.615 3.960 0.000 0.000 0.307 8 G C 1.323 176.155 174.900 -0.113 0.000 1.226 8 G CA 1.177 46.278 45.100 0.003 0.000 0.997 8 G HN 1.550 nan 8.290 nan 0.000 0.551 9 S N -0.520 115.070 115.700 -0.183 0.000 2.442 9 S HA -0.122 4.348 4.470 0.000 0.000 0.236 9 S C 1.752 176.171 174.600 -0.302 0.000 1.007 9 S CA 1.958 59.996 58.200 -0.269 0.000 0.965 9 S CB -0.491 62.535 63.200 -0.289 0.000 0.773 9 S HN 0.727 nan 8.310 nan 0.000 0.504 10 H N 0.457 119.481 119.070 -0.077 0.000 2.491 10 H HA 0.132 4.688 4.556 0.000 0.000 0.290 10 H C 2.022 177.292 175.328 -0.097 0.000 1.050 10 H CA 1.258 57.265 56.048 -0.067 0.000 1.309 10 H CB -0.187 29.553 29.762 -0.038 0.000 1.392 10 H HN 0.398 nan 8.280 nan 0.000 0.554 11 L N 1.347 122.547 121.223 -0.039 0.000 2.127 11 L HA -0.073 4.267 4.340 0.000 0.000 0.203 11 L C 2.422 179.145 176.870 -0.244 0.000 1.080 11 L CA 0.933 55.708 54.840 -0.107 0.000 0.768 11 L CB -0.614 41.394 42.059 -0.085 0.000 0.924 11 L HN 0.087 nan 8.230 nan 0.000 0.444 12 V N -3.634 116.081 119.914 -0.332 0.000 2.719 12 V HA -0.052 4.068 4.120 0.000 0.000 0.252 12 V C 2.277 178.223 176.094 -0.246 0.000 1.065 12 V CA 1.174 63.247 62.300 -0.379 0.000 1.086 12 V CB -0.858 30.782 31.823 -0.304 0.000 0.700 12 V HN 0.402 nan 8.190 nan 0.000 0.467 13 E N 1.501 121.611 120.200 -0.150 0.000 2.051 13 E HA -0.144 4.206 4.350 0.000 0.000 0.192 13 E C 2.437 179.019 176.600 -0.030 0.000 0.991 13 E CA 1.689 58.056 56.400 -0.054 0.000 0.799 13 E CB -0.405 29.270 29.700 -0.041 0.000 0.748 13 E HN 0.692 nan 8.360 nan 0.000 0.449 14 A N 1.240 124.009 122.820 -0.086 0.000 1.902 14 A HA -0.151 4.170 4.320 0.000 0.000 0.217 14 A C 2.352 179.814 177.584 -0.203 0.000 1.181 14 A CA 1.062 53.035 52.037 -0.106 0.000 0.623 14 A CB -0.680 18.267 19.000 -0.088 0.000 0.818 14 A HN 0.147 nan 8.150 nan 0.000 0.443 15 L N -2.109 118.886 121.223 -0.380 0.000 2.027 15 L HA -0.186 4.154 4.340 0.000 0.000 0.206 15 L C 2.561 179.090 176.870 -0.567 0.000 1.074 15 L CA 1.841 56.306 54.840 -0.624 0.000 0.745 15 L CB -0.718 40.631 42.059 -1.183 0.000 0.898 15 L HN 0.614 nan 8.230 nan 0.000 0.433 16 Y N 0.816 120.766 120.300 -0.582 0.000 2.030 16 Y HA -0.379 4.171 4.550 0.001 0.000 0.274 16 Y C 2.479 178.357 175.900 -0.036 0.000 1.153 16 Y CA 2.064 60.118 58.100 -0.076 0.000 1.115 16 Y CB -0.635 37.864 38.460 0.065 0.000 0.969 16 Y HN 0.029 nan 8.280 nan 0.000 0.488 17 L N -0.373 120.777 121.223 -0.123 0.000 2.021 17 L HA -0.256 4.084 4.340 0.000 0.000 0.215 17 L C 2.245 179.006 176.870 -0.181 0.000 1.074 17 L CA 2.170 56.908 54.840 -0.168 0.000 0.760 17 L CB -0.750 41.298 42.059 -0.018 0.000 0.889 17 L HN 0.277 nan 8.230 nan 0.000 0.433 18 V N -1.420 118.403 119.914 -0.152 0.000 2.453 18 V HA -0.266 3.854 4.120 0.000 0.000 0.247 18 V C 2.242 178.271 176.094 -0.107 0.000 1.048 18 V CA 1.747 63.974 62.300 -0.120 0.000 1.049 18 V CB -0.293 31.461 31.823 -0.114 0.000 0.672 18 V HN 0.708 nan 8.190 nan 0.000 0.457 19 C N -1.019 118.217 119.300 -0.107 0.000 2.558 19 C HA 0.539 5.000 4.460 0.000 0.000 0.288 19 C C 2.117 177.069 174.990 -0.062 0.000 1.338 19 C CA -0.249 58.747 59.018 -0.036 0.000 1.760 19 C CB -0.662 27.121 27.740 0.072 0.000 2.159 19 C HN 0.702 nan 8.230 nan 0.000 0.518 20 G N 2.046 110.737 108.800 -0.183 0.000 2.665 20 G HA2 -0.415 3.545 3.960 0.000 0.000 0.326 20 G HA3 -0.415 3.545 3.960 0.000 0.000 0.326 20 G C 0.672 175.511 174.900 -0.102 0.000 1.231 20 G CA 1.373 46.299 45.100 -0.289 0.000 0.992 20 G HN 0.459 nan 8.290 nan 0.000 0.549 21 E N 1.048 121.211 120.200 -0.062 0.000 2.160 21 E HA -0.053 4.297 4.350 0.000 0.000 0.195 21 E C 2.662 179.270 176.600 0.014 0.000 0.991 21 E CA 1.630 58.025 56.400 -0.008 0.000 0.810 21 E CB -0.208 29.487 29.700 -0.008 0.000 0.742 21 E HN 0.648 nan 8.360 nan 0.000 0.466 22 R N 0.289 120.799 120.500 0.017 0.000 2.096 22 R HA 0.000 4.340 4.340 0.000 0.000 0.240 22 R C 1.326 177.665 176.300 0.066 0.000 1.139 22 R CA 0.892 57.017 56.100 0.041 0.000 0.952 22 R CB -0.815 29.512 30.300 0.045 0.000 0.854 22 R HN 0.234 nan 8.270 nan 0.000 0.436 23 G N 0.460 109.318 108.800 0.097 0.000 2.660 23 G HA2 -0.120 3.840 3.960 0.000 0.000 0.247 23 G HA3 -0.120 3.840 3.960 0.000 0.000 0.247 23 G C -0.435 174.604 174.900 0.231 0.000 1.328 23 G CA -0.272 44.894 45.100 0.111 0.000 0.884 23 G HN 0.434 nan 8.290 nan 0.000 0.531 24 F N -2.679 117.317 119.950 0.076 0.000 2.817 24 F HA 0.776 5.303 4.527 -0.000 0.000 0.317 24 F C -0.821 175.073 175.800 0.156 0.000 1.168 24 F CA -1.865 56.151 58.000 0.027 0.000 0.911 24 F CB 0.669 39.622 39.000 -0.079 0.000 1.337 24 F HN 1.145 nan 8.300 nan 0.000 0.464 25 F N 0.812 120.951 119.950 0.315 0.000 2.495 25 F HA 0.695 5.222 4.527 0.000 0.000 0.327 25 F C -1.527 174.561 175.800 0.480 0.000 1.103 25 F CA -1.805 56.339 58.000 0.239 0.000 0.949 25 F CB 1.068 40.140 39.000 0.119 0.000 1.142 25 F HN 0.644 nan 8.300 nan 0.000 0.457 26 Y N 2.955 123.482 120.300 0.380 0.000 2.402 26 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 26 Y C -0.426 175.613 175.900 0.231 0.000 0.960 26 Y CA -1.359 56.912 58.100 0.286 0.000 1.228 26 Y CB 1.281 39.929 38.460 0.314 0.000 1.120 26 Y HN 0.846 nan 8.280 nan 0.000 0.491 27 T N 6.007 120.471 114.554 -0.150 0.000 3.060 27 T HA 0.319 4.669 4.350 0.000 0.000 0.367 27 T C -2.035 172.423 174.700 -0.404 0.000 1.229 27 T CA -2.045 59.909 62.100 -0.243 0.000 1.104 27 T CB 1.325 70.192 68.868 -0.002 0.000 1.083 27 T HN 0.462 nan 8.240 nan 0.000 0.524 28 P HA -0.193 nan 4.420 nan 0.000 0.217 28 P C 1.362 178.581 177.300 -0.134 0.000 1.148 28 P CA 1.050 63.942 63.100 -0.348 0.000 0.828 28 P CB 0.272 31.826 31.700 -0.242 0.000 0.783 29 K N -0.075 120.259 120.400 -0.109 0.000 2.148 29 K HA -0.040 4.280 4.320 0.000 0.000 0.204 29 K C 0.641 177.223 176.600 -0.031 0.000 1.050 29 K CA 0.903 57.160 56.287 -0.051 0.000 0.942 29 K CB -0.674 31.802 32.500 -0.041 0.000 0.724 29 K HN 0.062 nan 8.250 nan 0.000 0.446 30 T N 0.000 114.536 114.554 -0.030 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 30 T CB 0.000 68.885 68.868 0.028 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658