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 1w8p_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFYFTPK 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 0.000 175.843 175.800 0.071 0.000 0.967 1 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1 F CB 0.000 39.025 39.000 0.042 0.000 1.145 2 V N 0.617 120.726 119.914 0.326 0.000 2.358 2 V HA -0.161 3.954 4.120 -0.008 0.000 0.246 2 V C 1.520 177.746 176.094 0.220 0.000 1.047 2 V CA 2.512 64.942 62.300 0.217 0.000 1.035 2 V CB -0.705 31.202 31.823 0.140 0.000 0.658 2 V HN 0.851 nan 8.190 nan 0.000 0.452 3 N N 0.126 118.932 118.700 0.176 0.000 2.104 3 N HA -0.259 4.477 4.740 -0.008 0.000 0.190 3 N C 2.094 177.684 175.510 0.134 0.000 1.024 3 N CA 1.765 54.887 53.050 0.120 0.000 0.853 3 N CB -0.245 38.275 38.487 0.054 0.000 1.008 3 N HN 0.642 nan 8.380 nan 0.000 0.424 4 Q N -0.217 119.679 119.800 0.159 0.000 2.124 4 Q HA -0.215 4.120 4.340 -0.008 0.000 0.202 4 Q C 1.845 177.957 176.000 0.187 0.000 0.977 4 Q CA 1.302 57.199 55.803 0.156 0.000 0.850 4 Q CB 0.036 28.875 28.738 0.168 0.000 0.901 4 Q HN 0.494 nan 8.270 nan 0.000 0.429 5 H N -0.097 119.054 119.070 0.134 0.000 2.326 5 H HA -0.076 4.473 4.556 -0.011 0.000 0.301 5 H C 1.787 177.186 175.328 0.118 0.000 1.081 5 H CA 1.663 57.786 56.048 0.124 0.000 1.334 5 H CB -0.068 29.756 29.762 0.102 0.000 1.385 5 H HN 0.170 nan 8.280 nan 0.000 0.504 6 L N -0.798 120.529 121.223 0.173 0.000 2.017 6 L HA -0.224 4.111 4.340 -0.008 0.000 0.208 6 L C 2.954 179.914 176.870 0.149 0.000 1.073 6 L CA 1.244 56.166 54.840 0.138 0.000 0.745 6 L CB -0.795 41.370 42.059 0.176 0.000 0.894 6 L HN 0.499 nan 8.230 nan 0.000 0.432 7 C N 0.729 120.106 119.300 0.128 0.000 2.398 7 C HA -0.168 4.287 4.460 -0.008 0.000 0.276 7 C C 2.924 177.972 174.990 0.097 0.000 1.222 7 C CA 1.076 60.163 59.018 0.115 0.000 1.746 7 C CB -1.339 26.450 27.740 0.081 0.000 2.039 7 C HN 0.667 nan 8.230 nan 0.000 0.470 8 G N -0.555 108.293 108.800 0.080 0.000 2.476 8 G HA2 -0.324 3.632 3.960 -0.008 0.000 0.218 8 G HA3 -0.324 3.632 3.960 -0.008 0.000 0.218 8 G C 1.936 176.748 174.900 -0.146 0.000 1.164 8 G CA 1.446 46.590 45.100 0.074 0.000 0.768 8 G HN 0.665 nan 8.290 nan 0.000 0.560 9 S N -0.358 115.230 115.700 -0.185 0.000 2.383 9 S HA -0.159 4.306 4.470 -0.008 0.000 0.229 9 S C 2.127 176.550 174.600 -0.295 0.000 1.030 9 S CA 1.569 59.611 58.200 -0.264 0.000 1.002 9 S CB -0.480 62.554 63.200 -0.277 0.000 0.829 9 S HN 0.614 nan 8.310 nan 0.000 0.467 10 H N 0.355 119.350 119.070 -0.125 0.000 2.436 10 H HA 0.145 4.699 4.556 -0.003 0.000 0.294 10 H C 2.184 177.425 175.328 -0.146 0.000 1.048 10 H CA 1.147 57.131 56.048 -0.106 0.000 1.353 10 H CB -0.206 29.517 29.762 -0.064 0.000 1.414 10 H HN 0.364 nan 8.280 nan 0.000 0.536 11 L N 0.129 121.311 121.223 -0.068 0.000 2.046 11 L HA -0.158 4.178 4.340 -0.008 0.000 0.208 11 L C 2.630 179.288 176.870 -0.354 0.000 1.077 11 L CA 0.691 55.435 54.840 -0.160 0.000 0.747 11 L CB -0.263 41.736 42.059 -0.099 0.000 0.896 11 L HN 0.058 nan 8.230 nan 0.000 0.432 12 V N -0.019 119.595 119.914 -0.501 0.000 2.343 12 V HA -0.321 3.795 4.120 -0.008 0.000 0.247 12 V C 2.485 178.407 176.094 -0.287 0.000 1.051 12 V CA 2.120 64.104 62.300 -0.526 0.000 1.036 12 V CB -0.295 31.220 31.823 -0.514 0.000 0.654 12 V HN 0.539 nan 8.190 nan 0.000 0.451 13 E N 0.047 120.127 120.200 -0.200 0.000 2.051 13 E HA -0.229 4.116 4.350 -0.008 0.000 0.192 13 E C 2.214 178.785 176.600 -0.048 0.000 0.991 13 E CA 1.491 57.837 56.400 -0.090 0.000 0.799 13 E CB -0.275 29.366 29.700 -0.099 0.000 0.748 13 E HN 0.560 nan 8.360 nan 0.000 0.449 14 A N 1.193 123.955 122.820 -0.097 0.000 1.877 14 A HA -0.162 4.154 4.320 -0.008 0.000 0.216 14 A C 2.263 179.742 177.584 -0.175 0.000 1.186 14 A CA 1.325 53.305 52.037 -0.095 0.000 0.620 14 A CB -0.764 18.186 19.000 -0.084 0.000 0.822 14 A HN 0.343 nan 8.150 nan 0.000 0.443 15 L N -2.087 118.928 121.223 -0.347 0.000 2.042 15 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 15 L C 2.612 179.192 176.870 -0.482 0.000 1.076 15 L CA 1.953 56.437 54.840 -0.593 0.000 0.749 15 L CB -0.668 40.652 42.059 -1.232 0.000 0.893 15 L HN 0.623 nan 8.230 nan 0.000 0.432 16 Y N 0.576 120.622 120.300 -0.423 0.000 2.165 16 Y HA -0.303 4.248 4.550 0.002 0.000 0.286 16 Y C 2.328 178.221 175.900 -0.011 0.000 1.155 16 Y CA 1.850 59.951 58.100 0.001 0.000 1.164 16 Y CB -0.138 38.369 38.460 0.077 0.000 0.978 16 Y HN 0.097 nan 8.280 nan 0.000 0.513 17 L N -0.725 120.463 121.223 -0.059 0.000 2.044 17 L HA -0.070 4.265 4.340 -0.008 0.000 0.205 17 L C 2.126 178.913 176.870 -0.138 0.000 1.075 17 L CA 1.653 56.422 54.840 -0.117 0.000 0.747 17 L CB -0.926 41.129 42.059 -0.007 0.000 0.903 17 L HN 0.096 nan 8.230 nan 0.000 0.435 18 V N -0.972 118.872 119.914 -0.115 0.000 2.379 18 V HA -0.274 3.841 4.120 -0.008 0.000 0.245 18 V C 2.502 178.545 176.094 -0.085 0.000 1.044 18 V CA 1.817 64.061 62.300 -0.093 0.000 1.036 18 V CB -0.625 31.148 31.823 -0.084 0.000 0.664 18 V HN 0.649 nan 8.190 nan 0.000 0.453 19 C N -0.513 118.737 119.300 -0.083 0.000 2.485 19 C HA 0.404 4.859 4.460 -0.008 0.000 0.278 19 C C 2.088 177.050 174.990 -0.045 0.000 1.356 19 C CA 0.133 59.140 59.018 -0.018 0.000 1.747 19 C CB -1.103 26.701 27.740 0.106 0.000 2.001 19 C HN 0.813 nan 8.230 nan 0.000 0.501 20 G N 2.057 110.774 108.800 -0.138 0.000 2.591 20 G HA2 -0.384 3.571 3.960 -0.008 0.000 0.298 20 G HA3 -0.384 3.571 3.960 -0.008 0.000 0.298 20 G C 1.046 175.869 174.900 -0.128 0.000 1.195 20 G CA 0.805 45.786 45.100 -0.198 0.000 0.989 20 G HN 0.537 nan 8.290 nan 0.000 0.551 21 E N 1.150 121.299 120.200 -0.085 0.000 2.150 21 E HA -0.105 4.241 4.350 -0.008 0.000 0.193 21 E C 2.421 178.997 176.600 -0.040 0.000 0.985 21 E CA 1.426 57.794 56.400 -0.054 0.000 0.814 21 E CB -0.220 29.455 29.700 -0.041 0.000 0.752 21 E HN 0.601 nan 8.360 nan 0.000 0.466 22 R N 1.097 121.579 120.500 -0.031 0.000 2.117 22 R HA -0.061 4.274 4.340 -0.008 0.000 0.243 22 R C 1.340 177.616 176.300 -0.040 0.000 1.143 22 R CA 1.289 57.375 56.100 -0.024 0.000 0.968 22 R CB -0.826 29.471 30.300 -0.004 0.000 0.863 22 R HN 0.432 nan 8.270 nan 0.000 0.444 23 G N -0.729 108.068 108.800 -0.006 0.000 2.804 23 G HA2 -0.203 3.753 3.960 -0.008 0.000 0.230 23 G HA3 -0.203 3.753 3.960 -0.008 0.000 0.230 23 G C -0.311 174.624 174.900 0.059 0.000 1.386 23 G CA -0.066 45.007 45.100 -0.045 0.000 0.875 23 G HN 0.374 nan 8.290 nan 0.000 0.557 24 F N -3.573 116.281 119.950 -0.160 0.000 2.741 24 F HA 0.766 5.287 4.527 -0.011 0.000 0.313 24 F C -1.016 174.666 175.800 -0.197 0.000 1.153 24 F CA -2.342 55.580 58.000 -0.131 0.000 0.931 24 F CB 0.781 39.787 39.000 0.011 0.000 1.335 24 F HN 0.619 nan 8.300 nan 0.000 0.460 25 Y N 0.908 121.361 120.300 0.255 0.000 2.377 25 Y HA 0.596 5.141 4.550 -0.008 0.000 0.339 25 Y C -1.134 175.003 175.900 0.396 0.000 1.011 25 Y CA -0.875 57.332 58.100 0.178 0.000 1.093 25 Y CB 2.026 40.543 38.460 0.094 0.000 1.201 25 Y HN 0.630 nan 8.280 nan 0.000 0.455 26 F N 3.548 123.713 119.950 0.358 0.000 2.552 26 F HA 0.339 4.862 4.527 -0.006 0.000 0.369 26 F C -0.471 175.438 175.800 0.182 0.000 1.112 26 F CA -0.910 57.268 58.000 0.297 0.000 1.129 26 F CB 0.690 39.908 39.000 0.364 0.000 1.360 26 F HN 0.403 nan 8.300 nan 0.000 0.473 27 T N 3.690 118.109 114.554 -0.225 0.000 2.821 27 T HA 0.380 4.725 4.350 -0.008 0.000 0.307 27 T C -1.640 172.808 174.700 -0.421 0.000 1.034 27 T CA -1.540 60.418 62.100 -0.236 0.000 0.953 27 T CB 1.182 69.987 68.868 -0.105 0.000 0.968 27 T HN 0.395 nan 8.240 nan 0.000 0.462 28 P HA 0.150 nan 4.420 nan 0.000 0.224 28 P C 0.440 177.631 177.300 -0.182 0.000 1.157 28 P CA 0.416 63.241 63.100 -0.459 0.000 0.799 28 P CB 0.327 31.870 31.700 -0.262 0.000 0.809 29 K N 0.000 120.333 120.400 -0.111 0.000 0.000 29 K HA 0.000 4.315 4.320 -0.008 0.000 0.000 29 K CA 0.000 56.256 56.287 -0.051 0.000 0.000 29 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000