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 1jy6_2_A DATA FIRST_RESID 12 DATA SEQUENCE TALNTXAVQK WHFVLXGYKC EILA 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 12 T HA 0.000 4.419 4.350 0.115 0.000 0.228 12 T C 0.000 174.832 174.700 0.221 0.000 1.109 12 T CA 0.000 62.180 62.100 0.133 0.000 1.349 12 T CB 0.000 68.935 68.868 0.112 0.000 0.612 13 A N 6.226 129.175 122.820 0.215 0.000 3.317 13 A HA 0.341 4.847 4.320 0.310 0.000 0.307 13 A C -2.002 175.738 177.584 0.261 0.000 1.003 13 A CA -0.035 52.158 52.037 0.261 0.000 0.882 13 A CB 0.303 19.431 19.000 0.213 0.000 1.136 13 A HN 0.697 8.946 8.150 0.166 0.000 0.488 14 L N 0.519 121.898 121.223 0.260 0.000 2.614 14 L HA 0.234 4.659 4.340 0.141 0.000 0.264 14 L C -2.618 174.307 176.870 0.092 0.000 0.940 14 L CA 0.594 55.524 54.840 0.150 0.000 0.903 14 L CB 4.594 46.705 42.059 0.087 0.000 1.306 14 L HN -0.699 7.698 8.230 0.279 0.000 0.410 15 N N -1.491 117.169 118.700 -0.067 0.000 2.723 15 N HA 0.130 4.907 4.740 -0.050 -0.067 0.290 15 N C -1.249 174.126 175.510 -0.225 0.000 1.882 15 N CA -1.310 51.637 53.050 -0.171 0.000 0.851 15 N CB 0.261 38.501 38.487 -0.411 0.000 1.234 15 N HN -0.126 8.156 8.380 -0.163 0.000 0.491 19 V N 1.527 121.433 119.914 -0.013 0.000 2.248 19 V HA -0.060 4.062 4.120 0.004 0.000 0.309 19 V C -1.377 174.720 176.094 0.004 0.000 1.722 19 V CA 0.616 62.916 62.300 -0.001 0.000 1.693 19 V CB -0.290 31.534 31.823 0.001 0.000 1.470 19 V HN -0.152 8.029 8.190 -0.016 0.000 0.518 20 Q N 1.894 121.695 119.800 0.002 0.000 2.281 20 Q HA 0.186 4.544 4.340 0.030 0.000 0.263 20 Q C -1.864 174.156 176.000 0.034 0.000 0.989 20 Q CA -1.320 54.490 55.803 0.013 0.000 0.852 20 Q CB 2.828 31.557 28.738 -0.015 0.000 1.337 20 Q HN -0.070 8.120 8.270 -0.005 0.077 0.418 21 K N 2.397 122.851 120.400 0.090 0.000 2.259 21 K HA 0.343 4.759 4.320 0.159 0.000 0.249 21 K C -1.266 175.506 176.600 0.286 0.000 0.942 21 K CA -1.109 55.277 56.287 0.165 0.000 0.816 21 K CB 2.319 34.903 32.500 0.140 0.000 1.155 21 K HN 0.089 8.394 8.250 0.091 0.000 0.428 22 W N 1.786 123.116 121.300 0.051 0.000 3.029 22 W HA 0.478 5.191 4.660 0.087 0.000 0.339 22 W C -2.648 173.942 176.519 0.118 0.000 1.198 22 W CA -2.723 54.660 57.345 0.063 0.000 1.148 22 W CB 2.626 32.089 29.460 0.006 0.000 1.451 22 W HN 0.111 8.661 8.180 0.617 0.000 0.564 23 H N -1.172 117.804 119.070 -0.156 0.000 2.459 23 H HA 0.133 4.593 4.556 -0.159 0.000 0.332 23 H C -1.934 173.048 175.328 -0.576 0.000 1.094 23 H CA -1.272 54.614 56.048 -0.270 0.000 1.224 23 H CB 1.634 31.323 29.762 -0.122 0.000 1.449 23 H HN -0.062 8.168 8.280 -0.084 0.000 0.484 24 F N 7.058 126.638 119.950 -0.617 0.000 2.676 24 F HA 0.188 4.210 4.527 -0.841 0.000 0.371 24 F C -2.320 173.353 175.800 -0.212 0.000 1.141 24 F CA -0.834 56.786 58.000 -0.632 0.000 1.133 24 F CB 1.154 39.782 39.000 -0.620 0.000 1.376 24 F HN -0.372 7.878 8.300 -0.083 0.000 0.491 25 V N 4.844 124.501 119.914 -0.429 0.000 2.313 25 V HA 0.465 4.512 4.120 -0.265 -0.086 0.278 25 V C -1.832 173.980 176.094 -0.469 0.000 1.017 25 V CA -0.893 61.214 62.300 -0.322 0.000 0.823 25 V CB 0.024 31.784 31.823 -0.105 0.000 1.010 25 V HN 0.210 8.194 8.190 -0.342 0.000 0.443 29 Y N -0.241 120.014 120.300 -0.075 0.000 2.562 29 Y HA 0.217 4.742 4.550 -0.042 0.000 0.343 29 Y C -0.971 174.888 175.900 -0.068 0.000 1.025 29 Y CA -2.311 55.754 58.100 -0.059 0.000 1.082 29 Y CB 3.056 41.485 38.460 -0.051 0.000 1.264 29 Y HN -0.579 7.575 8.280 -0.211 0.000 0.478 30 K N 2.249 122.734 120.400 0.142 0.000 2.404 30 K HA 0.224 4.565 4.320 0.036 0.000 0.257 30 K C -1.300 175.342 176.600 0.071 0.000 1.026 30 K CA -0.613 55.714 56.287 0.065 0.000 0.951 30 K CB -0.081 32.445 32.500 0.042 0.000 1.203 30 K HN 0.326 8.675 8.250 0.163 0.000 0.446 31 C N 6.916 126.263 119.300 0.079 0.000 2.301 31 C HA 0.189 4.707 4.460 0.097 0.000 0.313 31 C C -1.639 173.437 174.990 0.143 0.000 1.121 31 C CA -0.910 58.181 59.018 0.121 0.000 1.507 31 C CB 0.280 28.132 27.740 0.186 0.000 1.975 31 C HN 0.437 8.697 8.230 0.049 0.000 0.425 32 E N 7.779 128.050 120.200 0.118 0.000 2.113 32 E HA 0.239 4.675 4.350 0.143 0.000 0.273 32 E C -1.339 175.349 176.600 0.147 0.000 0.924 32 E CA -0.691 55.788 56.400 0.131 0.000 0.764 32 E CB 1.645 31.406 29.700 0.101 0.000 1.104 32 E HN 0.284 8.701 8.360 0.095 0.000 0.406 33 I N 5.736 126.430 120.570 0.207 0.000 2.437 33 I HA 0.161 4.410 4.170 0.132 0.000 0.298 33 I C -1.723 174.497 176.117 0.172 0.000 0.984 33 I CA -0.305 61.105 61.300 0.183 0.000 1.214 33 I CB 1.138 39.261 38.000 0.206 0.000 1.365 33 I HN 0.254 8.626 8.210 0.271 0.000 0.469 34 L N 0.855 122.142 121.223 0.108 0.000 2.376 34 L HA 0.548 4.948 4.340 0.101 0.000 0.258 34 L C -1.721 175.179 176.870 0.050 0.000 1.013 34 L CA -0.643 54.248 54.840 0.084 0.000 0.822 34 L CB 2.237 44.341 42.059 0.075 0.000 1.388 34 L HN -0.060 8.222 8.230 0.087 0.000 0.413 35 A N 0.000 122.841 122.820 0.035 0.000 2.254 35 A HA 0.000 4.328 4.320 0.014 0.000 0.244 35 A CA 0.000 52.047 52.037 0.016 0.000 0.836 35 A CB 0.000 19.000 19.000 0.001 0.000 0.831 35 A HN 0.000 8.174 8.150 0.040 0.000 0.486