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 1wav_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.836 175.800 0.060 0.000 0.967 1 F CA 0.000 58.037 58.000 0.062 0.000 1.383 1 F CB 0.000 39.027 39.000 0.045 0.000 1.145 2 V N -0.340 119.655 119.914 0.136 0.000 3.159 2 V HA 0.413 4.529 4.120 -0.006 0.000 0.234 2 V C 0.879 177.042 176.094 0.113 0.000 1.313 2 V CA 1.707 64.092 62.300 0.141 0.000 1.271 2 V CB 0.551 32.403 31.823 0.049 0.000 1.053 2 V HN 0.289 nan 8.190 nan 0.000 0.476 3 N N -0.515 118.233 118.700 0.079 0.000 2.460 3 N HA 0.102 4.839 4.740 -0.006 0.000 0.193 3 N C 1.614 177.177 175.510 0.088 0.000 1.080 3 N CA 0.539 53.633 53.050 0.074 0.000 0.869 3 N CB 0.147 38.651 38.487 0.028 0.000 1.201 3 N HN 0.457 nan 8.380 nan 0.000 0.457 4 Q N 0.417 120.266 119.800 0.082 0.000 2.197 4 Q HA -0.248 4.088 4.340 -0.006 0.000 0.207 4 Q C 1.822 177.874 176.000 0.086 0.000 0.984 4 Q CA 1.441 57.291 55.803 0.079 0.000 0.869 4 Q CB -0.009 28.775 28.738 0.078 0.000 0.906 4 Q HN 0.502 nan 8.270 nan 0.000 0.426 5 H N -0.336 118.786 119.070 0.086 0.000 2.307 5 H HA -0.107 4.444 4.556 -0.008 0.000 0.303 5 H C 1.907 177.269 175.328 0.058 0.000 1.073 5 H CA 1.520 57.617 56.048 0.081 0.000 1.338 5 H CB 0.054 29.863 29.762 0.078 0.000 1.389 5 H HN 0.237 nan 8.280 nan 0.000 0.503 6 L N 0.506 121.843 121.223 0.190 0.000 2.012 6 L HA -0.197 4.140 4.340 -0.006 0.000 0.210 6 L C 3.399 180.335 176.870 0.109 0.000 1.073 6 L CA 1.639 56.577 54.840 0.163 0.000 0.748 6 L CB -1.069 41.087 42.059 0.161 0.000 0.891 6 L HN 0.393 nan 8.230 nan 0.000 0.431 7 C N -0.028 119.330 119.300 0.097 0.000 2.376 7 C HA -0.212 4.245 4.460 -0.006 0.000 0.275 7 C C 2.975 177.987 174.990 0.037 0.000 1.200 7 C CA 1.258 60.329 59.018 0.089 0.000 1.756 7 C CB -1.449 26.319 27.740 0.046 0.000 2.050 7 C HN 0.677 nan 8.230 nan 0.000 0.460 8 G N -0.784 107.992 108.800 -0.041 0.000 2.450 8 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.220 8 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.220 8 G C 1.898 176.635 174.900 -0.272 0.000 1.130 8 G CA 1.381 46.404 45.100 -0.128 0.000 0.760 8 G HN 0.691 nan 8.290 nan 0.000 0.557 9 S N -0.369 115.172 115.700 -0.266 0.000 2.400 9 S HA -0.170 4.296 4.470 -0.006 0.000 0.232 9 S C 2.095 176.513 174.600 -0.303 0.000 1.025 9 S CA 1.562 59.585 58.200 -0.296 0.000 0.993 9 S CB -0.416 62.627 63.200 -0.262 0.000 0.808 9 S HN 0.599 nan 8.310 nan 0.000 0.478 10 H N -0.013 118.978 119.070 -0.132 0.000 2.465 10 H HA 0.242 4.797 4.556 -0.003 0.000 0.289 10 H C 2.101 177.346 175.328 -0.138 0.000 1.022 10 H CA 0.894 56.879 56.048 -0.106 0.000 1.340 10 H CB -0.167 29.553 29.762 -0.070 0.000 1.437 10 H HN 0.358 nan 8.280 nan 0.000 0.539 11 L N 0.138 121.325 121.223 -0.060 0.000 2.044 11 L HA -0.118 4.219 4.340 -0.006 0.000 0.205 11 L C 2.504 179.208 176.870 -0.276 0.000 1.075 11 L CA 0.579 55.343 54.840 -0.127 0.000 0.747 11 L CB -0.169 41.847 42.059 -0.073 0.000 0.903 11 L HN 0.010 nan 8.230 nan 0.000 0.435 12 V N 0.008 119.682 119.914 -0.399 0.000 2.594 12 V HA -0.295 3.822 4.120 -0.006 0.000 0.253 12 V C 2.409 178.338 176.094 -0.275 0.000 1.069 12 V CA 1.989 64.034 62.300 -0.425 0.000 1.082 12 V CB -0.513 31.072 31.823 -0.395 0.000 0.680 12 V HN 0.557 nan 8.190 nan 0.000 0.469 13 E N 0.654 120.748 120.200 -0.178 0.000 2.028 13 E HA -0.163 4.184 4.350 -0.006 0.000 0.190 13 E C 2.243 178.832 176.600 -0.019 0.000 0.984 13 E CA 1.263 57.620 56.400 -0.072 0.000 0.800 13 E CB -0.233 29.425 29.700 -0.069 0.000 0.758 13 E HN 0.501 nan 8.360 nan 0.000 0.448 14 A N 1.544 124.327 122.820 -0.063 0.000 1.898 14 A HA -0.085 4.231 4.320 -0.006 0.000 0.216 14 A C 2.286 179.786 177.584 -0.140 0.000 1.181 14 A CA 0.955 52.956 52.037 -0.059 0.000 0.620 14 A CB -0.691 18.277 19.000 -0.054 0.000 0.819 14 A HN 0.353 nan 8.150 nan 0.000 0.442 15 L N -1.788 119.243 121.223 -0.319 0.000 2.187 15 L HA -0.210 4.127 4.340 -0.006 0.000 0.213 15 L C 2.524 179.121 176.870 -0.454 0.000 1.100 15 L CA 1.616 56.135 54.840 -0.535 0.000 0.765 15 L CB -0.559 40.829 42.059 -1.118 0.000 0.904 15 L HN 0.661 nan 8.230 nan 0.000 0.437 16 Y N 0.756 120.845 120.300 -0.352 0.000 2.314 16 Y HA -0.147 4.403 4.550 0.000 0.000 0.293 16 Y C 2.156 178.089 175.900 0.054 0.000 1.129 16 Y CA 1.337 59.471 58.100 0.056 0.000 1.201 16 Y CB 0.020 38.558 38.460 0.131 0.000 0.999 16 Y HN 0.031 nan 8.280 nan 0.000 0.541 17 L N -1.793 119.397 121.223 -0.055 0.000 2.249 17 L HA -0.004 4.332 4.340 -0.006 0.000 0.207 17 L C 2.298 179.110 176.870 -0.098 0.000 1.090 17 L CA 0.446 55.217 54.840 -0.115 0.000 0.802 17 L CB -0.695 41.359 42.059 -0.009 0.000 0.947 17 L HN 0.083 nan 8.230 nan 0.000 0.453 18 V N -0.460 119.414 119.914 -0.067 0.000 2.331 18 V HA -0.204 3.912 4.120 -0.006 0.000 0.242 18 V C 2.197 178.271 176.094 -0.033 0.000 1.034 18 V CA 1.631 63.904 62.300 -0.046 0.000 1.027 18 V CB 0.316 32.114 31.823 -0.043 0.000 0.667 18 V HN 0.574 nan 8.190 nan 0.000 0.457 19 C N 1.259 120.551 119.300 -0.014 0.000 2.485 19 C HA 0.312 4.769 4.460 -0.006 0.000 0.283 19 C C 1.851 176.858 174.990 0.029 0.000 1.478 19 C CA 0.107 59.153 59.018 0.046 0.000 1.741 19 C CB -2.238 25.587 27.740 0.141 0.000 1.675 19 C HN 0.897 nan 8.230 nan 0.000 0.573 20 G N 0.914 109.685 108.800 -0.049 0.000 2.627 20 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.312 20 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.312 20 G C 0.969 175.843 174.900 -0.043 0.000 1.299 20 G CA 0.759 45.814 45.100 -0.075 0.000 0.989 20 G HN 0.380 nan 8.290 nan 0.000 0.547 21 E N 0.852 121.039 120.200 -0.021 0.000 2.371 21 E HA 0.005 4.351 4.350 -0.006 0.000 0.194 21 E C 2.857 179.468 176.600 0.018 0.000 1.012 21 E CA 0.605 57.003 56.400 -0.004 0.000 0.860 21 E CB -0.087 29.610 29.700 -0.005 0.000 0.811 21 E HN 0.566 nan 8.360 nan 0.000 0.502 22 R N 0.025 120.544 120.500 0.031 0.000 2.105 22 R HA -0.044 4.293 4.340 -0.006 0.000 0.239 22 R C 1.312 177.652 176.300 0.068 0.000 1.135 22 R CA 0.874 57.002 56.100 0.045 0.000 0.967 22 R CB -0.259 30.074 30.300 0.055 0.000 0.861 22 R HN 0.131 nan 8.270 nan 0.000 0.442 23 G N 0.295 109.157 108.800 0.103 0.000 2.655 23 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.680 23 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.680 23 G C -0.568 174.484 174.900 0.253 0.000 1.302 23 G CA -0.349 44.820 45.100 0.115 0.000 0.872 23 G HN 0.313 nan 8.290 nan 0.000 0.540 24 F N -1.935 118.112 119.950 0.161 0.000 2.715 24 F HA 0.903 5.425 4.527 -0.009 0.000 0.318 24 F C -0.814 175.187 175.800 0.335 0.000 1.141 24 F CA -2.112 56.031 58.000 0.239 0.000 0.950 24 F CB 1.364 40.456 39.000 0.154 0.000 1.374 24 F HN 1.170 nan 8.300 nan 0.000 0.477 25 F N 0.541 120.700 119.950 0.348 0.000 2.539 25 F HA 0.473 4.996 4.527 -0.007 0.000 0.328 25 F C -1.555 174.476 175.800 0.384 0.000 1.148 25 F CA -2.066 56.068 58.000 0.223 0.000 0.940 25 F CB 0.346 39.414 39.000 0.113 0.000 1.194 25 F HN 0.647 nan 8.300 nan 0.000 0.438 26 Y N 3.638 124.099 120.300 0.267 0.000 2.530 26 Y HA 0.226 4.773 4.550 -0.004 0.000 0.340 26 Y C 0.979 176.891 175.900 0.020 0.000 1.247 26 Y CA -0.611 57.561 58.100 0.120 0.000 1.727 26 Y CB -0.473 38.095 38.460 0.179 0.000 1.613 26 Y HN 0.873 nan 8.280 nan 0.000 0.464 27 T N 8.653 123.017 114.554 -0.317 0.000 2.761 27 T HA 0.080 4.426 4.350 -0.006 0.000 0.262 27 T C -1.753 172.691 174.700 -0.426 0.000 0.968 27 T CA -1.221 60.721 62.100 -0.262 0.000 1.235 27 T CB -0.343 68.264 68.868 -0.435 0.000 0.925 27 T HN 0.506 nan 8.240 nan 0.000 0.545 28 P HA 0.107 nan 4.420 nan 0.000 0.293 28 P C 0.179 177.206 177.300 -0.456 0.000 1.285 28 P CA -0.463 62.313 63.100 -0.540 0.000 0.775 28 P CB 0.453 32.029 31.700 -0.208 0.000 1.351 29 K N -0.625 119.606 120.400 -0.281 0.000 2.414 29 K HA 0.360 4.677 4.320 -0.006 0.000 0.272 29 K C -0.047 176.504 176.600 -0.081 0.000 0.993 29 K CA -0.167 56.046 56.287 -0.123 0.000 0.964 29 K CB 0.016 32.513 32.500 -0.006 0.000 0.925 29 K HN 0.519 nan 8.250 nan 0.000 0.487 30 A N 0.000 122.789 122.820 -0.051 0.000 2.254 30 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 30 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 30 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486