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 3c9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSDPLVVAAS IIAILHLILW ILDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 S N 1.388 117.088 115.700 0.000 0.000 2.722 2 S HA 0.566 5.033 4.470 -0.005 0.000 0.292 2 S C -1.089 173.511 174.600 0.000 0.000 1.135 2 S CA -0.663 57.536 58.200 -0.000 0.000 1.003 2 S CB 0.955 64.155 63.200 0.000 0.000 1.067 2 S HN 0.756 nan 8.310 nan 0.000 0.546 3 D N 2.726 123.126 120.400 -0.000 0.000 2.399 3 D HA 0.164 4.801 4.640 -0.005 0.000 0.241 3 D C -1.169 175.132 176.300 0.000 0.000 1.133 3 D CA -1.149 52.851 54.000 -0.000 0.000 0.890 3 D CB 0.524 41.324 40.800 -0.001 0.000 1.201 3 D HN 0.169 nan 8.370 nan 0.000 0.432 4 P HA -0.164 nan 4.420 nan 0.000 0.217 4 P C 1.524 178.825 177.300 0.001 0.000 1.150 4 P CA 0.571 63.672 63.100 0.001 0.000 0.832 4 P CB 0.305 32.006 31.700 0.001 0.000 0.787 5 L N -0.261 120.962 121.223 0.000 0.000 2.191 5 L HA -0.105 4.232 4.340 -0.005 0.000 0.212 5 L C 2.440 179.310 176.870 -0.001 0.000 1.103 5 L CA 1.479 56.319 54.840 -0.000 0.000 0.769 5 L CB -1.040 41.018 42.059 -0.001 0.000 0.908 5 L HN -0.216 nan 8.230 nan 0.000 0.438 6 V N -1.987 117.926 119.914 -0.001 0.000 2.346 6 V HA -0.188 3.929 4.120 -0.005 0.000 0.244 6 V C 2.358 178.452 176.094 0.001 0.000 1.037 6 V CA 1.383 63.682 62.300 -0.001 0.000 1.029 6 V CB -0.292 31.530 31.823 -0.001 0.000 0.663 6 V HN 0.235 nan 8.190 nan 0.000 0.454 7 V N 0.556 120.472 119.914 0.002 0.000 2.490 7 V HA -0.236 3.881 4.120 -0.005 0.000 0.250 7 V C 2.650 178.747 176.094 0.006 0.000 1.061 7 V CA 1.833 64.135 62.300 0.004 0.000 1.064 7 V CB -1.134 30.692 31.823 0.004 0.000 0.670 7 V HN 0.539 nan 8.190 nan 0.000 0.461 8 A N 0.384 123.207 122.820 0.005 0.000 1.841 8 A HA -0.098 4.219 4.320 -0.005 0.000 0.214 8 A C 2.473 180.061 177.584 0.007 0.000 1.195 8 A CA 1.980 54.020 52.037 0.006 0.000 0.611 8 A CB -1.012 17.991 19.000 0.005 0.000 0.835 8 A HN 0.566 nan 8.150 nan 0.000 0.443 9 A N -0.636 122.186 122.820 0.003 0.000 2.032 9 A HA -0.105 4.212 4.320 -0.005 0.000 0.221 9 A C 2.399 179.985 177.584 0.003 0.000 1.165 9 A CA 2.258 54.295 52.037 0.000 0.000 0.645 9 A CB -0.744 18.254 19.000 -0.005 0.000 0.807 9 A HN 0.466 nan 8.150 nan 0.000 0.453 10 S N -0.332 115.371 115.700 0.005 0.000 2.362 10 S HA -0.019 4.448 4.470 -0.005 0.000 0.221 10 S C 1.809 176.420 174.600 0.018 0.000 1.032 10 S CA 1.020 59.225 58.200 0.009 0.000 0.973 10 S CB -0.282 62.922 63.200 0.007 0.000 0.849 10 S HN 0.497 nan 8.310 nan 0.000 0.465 11 I N 2.213 122.794 120.570 0.018 0.000 2.208 11 I HA -0.148 4.018 4.170 -0.005 0.000 0.245 11 I C 2.022 178.159 176.117 0.034 0.000 1.097 11 I CA 1.198 62.512 61.300 0.024 0.000 1.363 11 I CB -1.095 36.917 38.000 0.020 0.000 1.051 11 I HN 0.258 nan 8.210 nan 0.000 0.413 12 I N 1.260 121.848 120.570 0.030 0.000 2.264 12 I HA -0.237 3.930 4.170 -0.005 0.000 0.248 12 I C 2.788 178.942 176.117 0.061 0.000 1.111 12 I CA 1.556 62.879 61.300 0.038 0.000 1.382 12 I CB -1.627 36.384 38.000 0.018 0.000 1.060 12 I HN 0.131 nan 8.210 nan 0.000 0.418 13 A N 0.697 123.545 122.820 0.046 0.000 1.929 13 A HA -0.084 4.233 4.320 -0.005 0.000 0.216 13 A C 2.209 179.853 177.584 0.100 0.000 1.176 13 A CA 0.900 52.975 52.037 0.063 0.000 0.628 13 A CB -0.425 18.590 19.000 0.025 0.000 0.816 13 A HN 0.253 nan 8.150 nan 0.000 0.444 14 I N 0.057 120.667 120.570 0.067 0.000 2.439 14 I HA -0.130 4.037 4.170 -0.005 0.000 0.251 14 I C 2.109 178.268 176.117 0.070 0.000 1.139 14 I CA 1.076 62.411 61.300 0.058 0.000 1.438 14 I CB -0.968 37.054 38.000 0.037 0.000 1.085 14 I HN 0.299 nan 8.210 nan 0.000 0.427 15 L N -0.666 120.607 121.223 0.083 0.000 2.341 15 L HA -0.131 4.206 4.340 -0.005 0.000 0.214 15 L C 2.542 179.478 176.870 0.111 0.000 1.115 15 L CA 0.529 55.416 54.840 0.079 0.000 0.820 15 L CB -0.709 41.391 42.059 0.069 0.000 0.944 15 L HN 0.264 nan 8.230 nan 0.000 0.452 16 H N 1.003 120.104 119.070 0.051 0.000 2.299 16 H HA -0.202 4.350 4.556 -0.006 0.000 0.302 16 H C 2.032 177.431 175.328 0.119 0.000 1.078 16 H CA 1.827 57.920 56.048 0.075 0.000 1.323 16 H CB -0.138 29.654 29.762 0.051 0.000 1.381 16 H HN 0.124 nan 8.280 nan 0.000 0.498 17 L N 0.154 121.384 121.223 0.011 0.000 2.129 17 L HA -0.133 4.204 4.340 -0.005 0.000 0.212 17 L C 2.122 179.022 176.870 0.049 0.000 1.087 17 L CA 1.566 56.394 54.840 -0.021 0.000 0.757 17 L CB -0.655 41.419 42.059 0.025 0.000 0.896 17 L HN 0.493 nan 8.230 nan 0.000 0.434 18 I N -1.126 119.466 120.570 0.036 0.000 2.233 18 I HA -0.290 3.876 4.170 -0.005 0.000 0.243 18 I C 2.181 178.310 176.117 0.021 0.000 1.093 18 I CA 1.196 62.520 61.300 0.040 0.000 1.380 18 I CB -0.183 37.835 38.000 0.030 0.000 1.067 18 I HN 0.243 nan 8.210 nan 0.000 0.413 19 L N -1.140 120.082 121.223 -0.003 0.000 2.275 19 L HA -0.211 4.126 4.340 -0.005 0.000 0.215 19 L C 2.272 179.104 176.870 -0.063 0.000 1.119 19 L CA 1.100 55.925 54.840 -0.026 0.000 0.790 19 L CB -0.593 41.464 42.059 -0.002 0.000 0.919 19 L HN 0.463 nan 8.230 nan 0.000 0.443 20 W N 0.849 122.011 121.300 -0.231 0.000 2.452 20 W HA -0.097 4.564 4.660 0.001 0.000 0.313 20 W C 2.231 178.682 176.519 -0.114 0.000 1.176 20 W CA 0.683 57.899 57.345 -0.216 0.000 1.350 20 W CB 0.128 29.397 29.460 -0.319 0.000 1.148 20 W HN -0.143 nan 8.180 nan 0.000 0.498 21 I N 1.275 121.950 120.570 0.176 0.000 3.164 21 I HA -0.194 3.973 4.170 -0.005 0.000 0.278 21 I C 1.608 177.679 176.117 -0.078 0.000 1.320 21 I CA 1.414 62.767 61.300 0.089 0.000 1.422 21 I CB -1.260 36.842 38.000 0.170 0.000 1.066 21 I HN 0.247 nan 8.210 nan 0.000 0.503 22 L N -0.711 120.438 121.223 -0.123 0.000 2.467 22 L HA -0.017 4.319 4.340 -0.005 0.000 0.213 22 L C 2.059 178.819 176.870 -0.182 0.000 1.053 22 L CA 0.337 55.107 54.840 -0.117 0.000 0.847 22 L CB -0.126 41.890 42.059 -0.072 0.000 1.075 22 L HN 0.066 nan 8.230 nan 0.000 0.479 23 D N 0.590 120.835 120.400 -0.258 0.000 2.097 23 D HA -0.257 4.380 4.640 -0.005 0.000 0.195 23 D C 2.192 178.271 176.300 -0.369 0.000 0.989 23 D CA 1.492 55.314 54.000 -0.297 0.000 0.827 23 D CB 0.256 40.845 40.800 -0.351 0.000 0.966 23 D HN -0.025 nan 8.370 nan 0.000 0.456 24 R N -0.438 119.713 120.500 -0.582 0.000 2.062 24 R HA 0.022 4.359 4.340 -0.005 0.000 0.231 24 R C 0.970 177.100 176.300 -0.283 0.000 1.136 24 R CA 0.446 56.219 56.100 -0.544 0.000 0.948 24 R CB -0.862 28.907 30.300 -0.885 0.000 0.845 24 R HN 0.207 nan 8.270 nan 0.000 0.430 25 L N 0.000 121.089 121.223 -0.224 0.000 0.000 25 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 25 L CA 0.000 54.767 54.840 -0.121 0.000 0.000 25 L CB 0.000 42.007 42.059 -0.087 0.000 0.000 25 L HN 0.000 nan 8.230 nan 0.000 0.000