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 1hit_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGGFYTPKT 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 4.528 4.527 0.001 0.000 0.279 1 F C 0.000 175.796 175.800 -0.007 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 V N 0.798 120.214 119.914 -0.830 0.000 2.769 2 V HA 0.351 4.210 4.120 -0.434 0.000 0.312 2 V C -1.907 173.511 176.094 -1.126 0.000 1.061 2 V CA -0.614 61.266 62.300 -0.700 0.000 0.931 2 V CB 2.426 34.040 31.823 -0.348 0.000 1.010 2 V HN 0.182 7.660 8.190 -1.187 0.000 0.433 3 N N 3.262 121.598 118.700 -0.608 0.000 2.735 3 N HA 0.148 4.579 4.740 -0.514 0.000 0.312 3 N C -1.190 174.108 175.510 -0.353 0.000 1.843 3 N CA -0.070 52.708 53.050 -0.454 0.000 0.945 3 N CB 0.607 38.925 38.487 -0.283 0.000 1.299 3 N HN 0.222 8.349 8.380 -0.422 0.000 0.489 4 Q N 0.093 119.676 119.800 -0.361 0.000 2.814 4 Q HA 0.282 4.356 4.340 -0.443 0.000 0.283 4 Q C -1.308 174.463 176.000 -0.382 0.000 1.071 4 Q CA -1.278 54.308 55.803 -0.361 0.000 0.849 4 Q CB 2.261 30.869 28.738 -0.218 0.000 1.437 4 Q HN -0.184 7.807 8.270 -0.374 0.055 0.492 5 H N 0.138 119.160 119.070 -0.079 0.000 2.458 5 H HA 0.334 4.866 4.556 -0.040 0.000 0.330 5 H C -0.865 174.414 175.328 -0.082 0.000 1.111 5 H CA -0.636 55.376 56.048 -0.061 0.000 1.245 5 H CB 0.966 30.695 29.762 -0.055 0.000 1.456 5 H HN 0.166 8.323 8.280 -0.206 0.000 0.488 6 L N 2.775 124.036 121.223 0.065 0.000 2.325 6 L HA 0.237 4.530 4.340 -0.078 0.000 0.281 6 L C -1.053 175.834 176.870 0.029 0.000 1.004 6 L CA -0.837 54.013 54.840 0.017 0.000 0.823 6 L CB 0.500 42.603 42.059 0.072 0.000 1.236 6 L HN 0.099 8.393 8.230 0.106 0.000 0.415 7 C N 0.972 120.265 119.300 -0.012 0.000 2.973 7 C HA 0.228 4.702 4.460 0.023 0.000 0.329 7 C C 0.574 175.587 174.990 0.039 0.000 1.327 7 C CA -1.208 57.815 59.018 0.009 0.000 1.632 7 C CB 3.612 31.341 27.740 -0.018 0.000 2.098 7 C HN 0.495 8.667 8.230 -0.096 0.000 0.469 8 G N 0.851 109.671 108.800 0.034 0.000 2.422 8 G HA2 -0.367 3.616 3.960 0.039 0.000 0.309 8 G HA3 -0.367 3.611 3.960 0.031 0.000 0.309 8 G C -1.137 173.804 174.900 0.069 0.000 0.368 8 G CA 2.273 47.398 45.100 0.042 0.000 1.095 8 G HN 0.539 8.842 8.290 0.021 0.000 0.437 9 S N 2.331 118.078 115.700 0.079 0.000 6.302 9 S HA -0.127 4.363 4.470 0.034 0.000 0.130 9 S C 0.786 175.401 174.600 0.026 0.000 1.317 9 S CA 0.871 59.114 58.200 0.073 0.000 0.994 9 S CB -0.154 63.127 63.200 0.135 0.000 0.917 9 S HN -0.373 7.975 8.310 0.063 0.000 0.520 10 H N 4.058 123.097 119.070 -0.051 0.000 2.353 10 H HA -0.130 4.508 4.556 -0.093 -0.138 0.300 10 H C 1.598 176.873 175.328 -0.089 0.000 1.090 10 H CA 4.283 60.289 56.048 -0.070 0.000 1.327 10 H CB -0.046 29.695 29.762 -0.034 0.000 1.383 10 H HN -0.393 8.124 8.280 0.395 0.000 0.508 11 L N -3.551 117.717 121.223 0.075 0.000 2.013 11 L HA -0.345 4.016 4.340 0.035 0.000 0.212 11 L C 1.576 178.424 176.870 -0.036 0.000 1.073 11 L CA 2.804 57.660 54.840 0.027 0.000 0.753 11 L CB -0.177 41.906 42.059 0.041 0.000 0.890 11 L HN -0.757 7.541 8.230 0.119 0.003 0.432 12 V N -2.598 117.283 119.914 -0.055 0.000 2.255 12 V HA -0.522 3.609 4.120 0.019 0.000 0.247 12 V C 1.436 177.280 176.094 -0.417 0.000 1.051 12 V CA 4.103 66.356 62.300 -0.079 0.000 1.018 12 V CB -0.251 31.575 31.823 0.004 0.000 0.641 12 V HN -0.415 7.688 8.190 -0.022 0.074 0.445 13 E N -3.536 116.227 120.200 -0.728 0.000 2.321 13 E HA -0.154 2.462 4.350 -2.890 0.000 0.189 13 E C -0.586 175.719 176.600 -0.492 0.000 1.125 13 E CA 0.209 55.797 56.400 -1.353 0.000 1.005 13 E CB -1.229 27.842 29.700 -1.049 0.000 1.140 13 E HN -0.320 7.766 8.360 -0.457 0.000 0.457 14 A N -0.194 122.478 122.820 -0.246 0.000 2.011 14 A HA 0.160 4.458 4.320 -0.036 0.000 0.204 14 A C 1.160 178.746 177.584 0.002 0.000 1.520 14 A CA 1.453 53.455 52.037 -0.058 0.000 0.819 14 A CB 1.248 20.245 19.000 -0.004 0.000 1.087 14 A HN -0.069 7.718 8.150 -0.244 0.216 0.526 15 L N -2.032 119.198 121.223 0.012 0.000 2.056 15 L HA -0.132 4.242 4.340 0.056 0.000 0.207 15 L C 1.548 178.498 176.870 0.134 0.000 1.078 15 L CA 3.513 58.391 54.840 0.064 0.000 0.749 15 L CB -0.747 41.351 42.059 0.064 0.000 0.901 15 L HN -0.233 7.987 8.230 -0.017 0.000 0.433 16 Y N -3.210 117.129 120.300 0.065 0.000 2.578 16 Y HA -0.127 4.435 4.550 0.019 0.000 0.297 16 Y C 0.090 176.025 175.900 0.058 0.000 1.176 16 Y CA -1.884 56.253 58.100 0.063 0.000 1.315 16 Y CB -1.395 37.151 38.460 0.144 0.000 1.031 16 Y HN 0.133 8.487 8.280 0.123 0.000 0.524 17 L N -1.156 120.263 121.223 0.327 0.000 2.102 17 L HA -0.273 4.300 4.340 0.389 0.000 0.202 17 L C 2.128 179.089 176.870 0.153 0.000 1.076 17 L CA 2.135 57.132 54.840 0.262 0.000 0.761 17 L CB 0.319 42.452 42.059 0.124 0.000 0.921 17 L HN -0.860 7.326 8.230 0.160 0.140 0.444 18 V N -1.123 118.854 119.914 0.105 0.000 2.332 18 V HA -0.390 3.761 4.120 0.052 0.000 0.248 18 V C 0.529 176.653 176.094 0.050 0.000 1.055 18 V CA 3.449 65.785 62.300 0.061 0.000 1.038 18 V CB -0.369 31.481 31.823 0.044 0.000 0.651 18 V HN -0.420 7.831 8.190 0.101 0.000 0.450 19 C N -0.355 118.984 119.300 0.064 0.000 2.306 19 C HA 0.203 4.656 4.460 -0.013 0.000 0.341 19 C C -0.635 174.358 174.990 0.006 0.000 1.381 19 C CA -1.128 57.897 59.018 0.011 0.000 1.784 19 C CB -1.774 25.956 27.740 -0.016 0.000 2.555 19 C HN -0.477 7.742 8.230 0.100 0.071 0.565 20 G N -0.498 108.336 108.800 0.056 0.000 4.644 20 G HA2 0.195 4.216 3.960 -0.051 0.000 0.307 20 G HA3 0.195 4.301 3.960 0.168 -0.046 0.307 20 G C -1.744 173.172 174.900 0.028 0.000 1.331 20 G CA -1.039 44.093 45.100 0.054 0.000 1.059 20 G HN -0.166 8.013 8.290 0.071 0.154 0.590 21 E N -0.028 120.161 120.200 -0.017 0.000 3.699 21 E HA -0.529 3.806 4.350 -0.025 0.000 0.299 21 E C -0.863 175.744 176.600 0.013 0.000 1.551 21 E CA 2.025 58.416 56.400 -0.015 0.000 2.243 21 E CB -0.331 29.352 29.700 -0.029 0.000 1.984 21 E HN 0.007 8.252 8.360 -0.045 0.087 0.434 22 R N 3.007 123.515 120.500 0.013 0.000 3.130 22 R HA -0.051 4.304 4.340 0.025 0.000 0.348 22 R C -0.057 176.261 176.300 0.030 0.000 1.241 22 R CA -0.519 55.594 56.100 0.021 0.000 1.141 22 R CB -0.542 29.765 30.300 0.012 0.000 1.453 22 R HN 0.116 8.390 8.270 0.006 0.000 0.590 23 G N -0.471 108.356 108.800 0.045 0.000 2.245 23 G HA2 -0.188 3.810 3.960 0.064 0.000 0.116 23 G HA3 -0.188 3.799 3.960 0.045 0.000 0.116 23 G C -1.377 173.569 174.900 0.077 0.000 1.054 23 G CA -0.373 44.760 45.100 0.056 0.000 0.728 23 G HN -0.383 7.853 8.290 0.049 0.083 0.483 24 G N -1.773 107.080 108.800 0.088 0.000 3.015 24 G HA2 0.579 4.661 3.960 0.204 0.000 0.281 24 G HA3 0.579 4.701 3.960 0.063 -0.125 0.281 24 G C -2.280 172.715 174.900 0.158 0.000 1.386 24 G CA -1.208 43.971 45.100 0.131 0.000 0.959 24 G HN -0.405 7.929 8.290 0.074 0.000 0.522 25 F N -4.894 114.942 119.950 -0.189 0.000 2.421 25 F HA 0.352 4.583 4.527 -0.494 0.000 0.270 25 F C -2.001 173.420 175.800 -0.632 0.000 0.894 25 F CA -1.157 56.506 58.000 -0.562 0.000 1.128 25 F CB 1.204 39.843 39.000 -0.603 0.000 1.011 25 F HN -0.426 7.996 8.300 0.220 0.010 0.788 26 Y N -1.245 118.075 120.300 -1.634 0.000 2.662 26 Y HA 0.236 4.369 4.550 -0.695 0.000 0.335 26 Y C -1.542 173.908 175.900 -0.749 0.000 1.066 26 Y CA -0.925 56.493 58.100 -1.137 0.000 1.116 26 Y CB 3.750 41.417 38.460 -1.322 0.000 1.308 26 Y HN -0.722 6.187 8.280 -2.286 0.000 0.502 27 T N -0.209 113.943 114.554 -0.669 0.000 3.425 27 T HA 0.296 4.482 4.350 -0.273 0.000 0.225 27 T C -1.536 173.048 174.700 -0.193 0.000 0.992 27 T CA 0.409 62.292 62.100 -0.363 0.000 1.174 27 T CB -0.067 68.595 68.868 -0.344 0.000 1.240 27 T HN -0.054 7.426 8.240 -1.268 0.000 0.350 28 P HA -0.060 4.320 4.420 -0.067 0.000 0.214 28 P C -0.505 176.823 177.300 0.045 0.000 1.163 28 P CA 1.347 64.412 63.100 -0.059 0.000 0.883 28 P CB 0.336 31.995 31.700 -0.067 0.000 0.788 29 K N -2.535 117.972 120.400 0.178 0.000 2.380 29 K HA 0.245 4.610 4.320 0.075 0.000 0.243 29 K C -0.821 175.849 176.600 0.117 0.000 1.071 29 K CA -0.785 55.581 56.287 0.132 0.000 0.942 29 K CB 0.534 33.100 32.500 0.111 0.000 1.324 29 K HN -0.569 7.882 8.250 0.334 0.000 0.517 30 T N 0.000 114.579 114.554 0.041 0.000 3.816 30 T HA 0.000 4.408 4.350 0.096 0.000 0.228 30 T CA 0.000 62.132 62.100 0.054 0.000 1.349 30 T CB 0.000 68.917 68.868 0.082 0.000 0.612 30 T HN 0.000 8.258 8.240 0.029 0.000 0.658