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 3jqo_1_U DATA FIRST_RESID 16 DATA SEQUENCE SSGHKPPPEP DWSNTVPVNK TIPVDTQ 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.568 174.600 -0.053 0.000 1.055 16 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 16 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 17 S N 2.250 117.912 115.700 -0.064 0.000 2.523 17 S HA 0.668 5.138 4.470 0.000 0.000 0.275 17 S C 1.258 175.755 174.600 -0.172 0.000 1.281 17 S CA 1.047 59.184 58.200 -0.105 0.000 1.050 17 S CB 0.386 63.543 63.200 -0.072 0.000 0.937 17 S HN 1.810 nan 8.310 nan 0.000 0.492 18 G N 3.834 112.429 108.800 -0.342 0.000 2.578 18 G HA2 -0.192 3.768 3.960 0.000 0.000 0.284 18 G HA3 -0.192 3.768 3.960 0.000 0.000 0.284 18 G C -0.775 173.840 174.900 -0.475 0.000 1.283 18 G CA 0.297 45.050 45.100 -0.578 0.000 0.944 18 G HN 1.029 nan 8.290 nan 0.000 0.558 19 H N -0.156 118.916 119.070 0.003 0.000 3.099 19 H HA 0.457 5.013 4.556 0.000 0.000 0.342 19 H C -0.003 175.327 175.328 0.004 0.000 1.054 19 H CA -0.206 55.844 56.048 0.003 0.000 1.328 19 H CB 1.350 31.114 29.762 0.004 0.000 1.876 19 H HN 0.886 nan 8.280 nan 0.000 0.495 20 K N 3.526 124.003 120.400 0.128 0.000 2.183 20 K HA 0.568 4.888 4.320 0.000 0.000 0.274 20 K C -2.286 174.348 176.600 0.056 0.000 1.009 20 K CA -1.450 54.880 56.287 0.070 0.000 0.888 20 K CB 1.243 33.772 32.500 0.048 0.000 1.078 20 K HN 0.194 nan 8.250 nan 0.000 0.459 21 P HA 0.300 nan 4.420 nan 0.000 0.276 21 P C -2.425 174.887 177.300 0.020 0.000 1.261 21 P CA -1.170 61.948 63.100 0.030 0.000 0.800 21 P CB -0.289 31.430 31.700 0.032 0.000 1.066 22 P HA 0.292 nan 4.420 nan 0.000 0.274 22 P C -2.418 174.887 177.300 0.009 0.000 1.256 22 P CA -1.047 62.057 63.100 0.006 0.000 0.795 22 P CB -1.232 30.469 31.700 0.002 0.000 1.038 23 P HA 0.214 nan 4.420 nan 0.000 0.272 23 P C -0.216 177.087 177.300 0.005 0.000 1.230 23 P CA 0.197 63.297 63.100 0.001 0.000 0.788 23 P CB 0.404 32.097 31.700 -0.011 0.000 0.949 24 E N 1.227 121.435 120.200 0.012 0.000 2.207 24 E HA 0.402 4.752 4.350 0.000 0.000 0.270 24 E C -2.020 174.575 176.600 -0.009 0.000 0.927 24 E CA -1.791 54.628 56.400 0.030 0.000 0.799 24 E CB 0.316 30.058 29.700 0.070 0.000 1.172 24 E HN 0.383 nan 8.360 nan 0.000 0.404 25 P HA 0.163 nan 4.420 nan 0.000 0.274 25 P C -0.566 176.610 177.300 -0.207 0.000 1.237 25 P CA -0.322 62.638 63.100 -0.234 0.000 0.793 25 P CB 0.642 32.033 31.700 -0.515 0.000 0.977 26 D N 0.742 121.006 120.400 -0.226 0.000 2.317 26 D HA 0.107 4.747 4.640 0.000 0.000 0.234 26 D C -0.263 175.935 176.300 -0.171 0.000 1.112 26 D CA -0.424 53.514 54.000 -0.105 0.000 0.840 26 D CB 0.253 41.020 40.800 -0.055 0.000 1.078 26 D HN 0.260 nan 8.370 nan 0.000 0.486 27 W N 2.603 123.904 121.300 0.001 0.000 3.353 27 W HA 0.110 4.770 4.660 0.000 0.000 0.304 27 W C 2.171 178.690 176.519 0.001 0.000 1.273 27 W CA -0.355 56.990 57.345 0.001 0.000 1.773 27 W CB -0.176 29.285 29.460 0.001 0.000 1.095 27 W HN 0.329 nan 8.180 nan 0.000 0.676 28 S N 0.848 116.654 115.700 0.176 0.000 2.389 28 S HA -0.265 4.205 4.470 0.000 0.000 0.231 28 S C 0.904 175.561 174.600 0.095 0.000 1.052 28 S CA 1.747 60.014 58.200 0.111 0.000 1.053 28 S CB -0.445 62.793 63.200 0.062 0.000 0.886 28 S HN 0.325 nan 8.310 nan 0.000 0.456 29 N N 1.029 119.774 118.700 0.075 0.000 2.479 29 N HA 0.284 5.024 4.740 0.000 0.000 0.261 29 N C -1.485 174.071 175.510 0.077 0.000 0.979 29 N CA -0.063 53.023 53.050 0.060 0.000 0.930 29 N CB 1.242 39.744 38.487 0.024 0.000 1.172 29 N HN -0.102 nan 8.380 nan 0.000 0.499 30 T N 1.781 116.409 114.554 0.124 0.000 2.888 30 T HA 0.694 5.044 4.350 0.000 0.000 0.284 30 T C -0.816 173.947 174.700 0.106 0.000 1.017 30 T CA -0.477 61.727 62.100 0.172 0.000 1.022 30 T CB 1.501 70.534 68.868 0.276 0.000 1.013 30 T HN 0.246 nan 8.240 nan 0.000 0.465 31 V N 3.008 122.978 119.914 0.093 0.000 3.077 31 V HA 0.425 4.545 4.120 0.000 0.000 0.299 31 V C -2.412 173.714 176.094 0.053 0.000 1.276 31 V CA -1.662 60.670 62.300 0.053 0.000 0.993 31 V CB 2.412 34.250 31.823 0.026 0.000 1.076 31 V HN 0.757 nan 8.190 nan 0.000 0.434 32 P HA 0.320 nan 4.420 nan 0.000 0.275 32 P C 0.680 177.997 177.300 0.029 0.000 1.227 32 P CA -0.194 62.929 63.100 0.038 0.000 0.781 32 P CB 1.097 32.814 31.700 0.028 0.000 0.906 33 V N 1.222 121.154 119.914 0.031 0.000 2.270 33 V HA -0.123 3.997 4.120 0.000 0.000 0.245 33 V C 0.787 176.889 176.094 0.014 0.000 1.043 33 V CA 1.450 63.762 62.300 0.020 0.000 1.014 33 V CB -0.689 31.148 31.823 0.024 0.000 0.645 33 V HN 0.595 nan 8.190 nan 0.000 0.447 34 N N 1.713 120.423 118.700 0.016 0.000 2.439 34 N HA 0.109 4.849 4.740 0.000 0.000 0.243 34 N C 0.708 176.224 175.510 0.010 0.000 1.088 34 N CA -0.153 52.904 53.050 0.011 0.000 0.940 34 N CB 1.283 39.777 38.487 0.012 0.000 1.180 34 N HN 0.292 nan 8.380 nan 0.000 0.505 35 K N 0.135 120.539 120.400 0.007 0.000 2.288 35 K HA -0.006 4.314 4.320 0.000 0.000 0.201 35 K C 1.123 177.727 176.600 0.005 0.000 1.048 35 K CA 0.730 57.020 56.287 0.006 0.000 0.956 35 K CB -0.047 32.456 32.500 0.004 0.000 0.746 35 K HN 0.621 nan 8.250 nan 0.000 0.461 36 T N -2.320 112.237 114.554 0.005 0.000 2.864 36 T HA 0.514 4.864 4.350 0.000 0.000 0.299 36 T C -0.484 174.219 174.700 0.005 0.000 1.166 36 T CA -0.959 61.144 62.100 0.005 0.000 1.007 36 T CB 1.371 70.241 68.868 0.003 0.000 1.219 36 T HN -0.231 nan 8.240 nan 0.000 0.506 37 I N 3.631 124.204 120.570 0.005 0.000 2.416 37 I HA 0.382 4.552 4.170 0.000 0.000 0.288 37 I C -1.412 174.708 176.117 0.004 0.000 1.051 37 I CA -2.368 58.935 61.300 0.005 0.000 1.375 37 I CB 0.261 38.264 38.000 0.005 0.000 1.407 37 I HN 0.586 nan 8.210 nan 0.000 0.516 38 P HA 0.309 nan 4.420 nan 0.000 0.272 38 P C -0.949 176.353 177.300 0.004 0.000 1.240 38 P CA -0.239 62.864 63.100 0.004 0.000 0.791 38 P CB 0.934 32.637 31.700 0.005 0.000 0.978 39 V N -2.511 117.405 119.914 0.003 0.000 2.680 39 V HA 0.481 4.601 4.120 0.000 0.000 0.309 39 V C -0.585 175.511 176.094 0.003 0.000 1.052 39 V CA -1.018 61.284 62.300 0.003 0.000 0.908 39 V CB 1.732 33.556 31.823 0.002 0.000 1.001 39 V HN 0.470 nan 8.190 nan 0.000 0.431 40 D N 3.187 123.588 120.400 0.003 0.000 2.347 40 D HA 0.289 4.929 4.640 0.000 0.000 0.235 40 D C 1.107 177.408 176.300 0.002 0.000 1.149 40 D CA 0.284 54.286 54.000 0.002 0.000 0.850 40 D CB 1.504 42.306 40.800 0.003 0.000 1.061 40 D HN 0.961 nan 8.370 nan 0.000 0.487 41 T N 1.140 115.694 114.554 0.002 0.000 3.500 41 T HA 0.243 4.593 4.350 0.000 0.000 0.244 41 T C 0.142 174.843 174.700 0.001 0.000 0.962 41 T CA -0.293 61.808 62.100 0.001 0.000 0.932 41 T CB -0.237 68.631 68.868 0.001 0.000 1.096 41 T HN 0.344 nan 8.240 nan 0.000 0.617 42 Q N 0.000 119.801 119.800 0.001 0.000 2.315 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 42 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 42 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481