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 1a7f_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALELVCG ERGGFYTPK 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 4.503 4.527 -0.041 0.000 0.279 1 F C 0.000 175.766 175.800 -0.057 0.000 0.967 1 F CA 0.000 57.970 58.000 -0.051 0.000 1.383 1 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 2 V N -0.516 119.427 119.914 0.049 0.000 3.051 2 V HA -0.023 4.019 4.120 -0.131 0.000 0.244 2 V C -1.341 174.752 176.094 -0.002 0.000 1.746 2 V CA 1.045 63.303 62.300 -0.071 0.000 1.010 2 V CB 1.044 32.770 31.823 -0.161 0.000 0.967 2 V HN -0.192 8.154 8.190 0.260 0.000 0.393 3 N N -2.228 116.501 118.700 0.049 0.000 2.143 3 N HA -0.003 4.699 4.740 -0.064 0.000 0.294 3 N C -0.267 175.189 175.510 -0.089 0.000 0.929 3 N CA -0.007 53.026 53.050 -0.028 0.000 0.723 3 N CB 0.472 38.957 38.487 -0.002 0.000 1.981 3 N HN -0.250 8.225 8.380 0.158 0.000 0.854 4 Q N 0.072 119.847 119.800 -0.042 0.000 2.368 4 Q HA 0.024 4.312 4.340 -0.088 0.000 0.237 4 Q C -0.541 175.371 176.000 -0.147 0.000 0.987 4 Q CA -0.050 55.690 55.803 -0.105 0.000 0.896 4 Q CB 0.923 29.572 28.738 -0.148 0.000 1.241 4 Q HN -0.177 8.123 8.270 0.050 0.000 0.485 5 H N 0.138 119.182 119.070 -0.043 0.000 2.408 5 H HA 0.002 4.589 4.556 0.051 0.000 0.345 5 H C -0.332 175.044 175.328 0.079 0.000 1.547 5 H CA 0.089 56.162 56.048 0.042 0.000 1.447 5 H CB 0.835 30.640 29.762 0.071 0.000 1.686 5 H HN 0.150 8.498 8.280 0.114 0.000 0.625 6 L N -0.319 121.046 121.223 0.237 0.000 2.960 6 L HA 0.207 4.637 4.340 0.150 0.000 0.274 6 L C -1.274 175.688 176.870 0.152 0.000 1.327 6 L CA -0.638 54.300 54.840 0.163 0.000 0.860 6 L CB -0.516 41.614 42.059 0.118 0.000 1.239 6 L HN -0.100 8.297 8.230 0.278 0.000 0.551 7 C N 0.809 120.212 119.300 0.173 0.000 2.535 7 C HA 0.253 4.752 4.460 0.066 0.000 0.319 7 C C -0.562 174.403 174.990 -0.042 0.000 1.171 7 C CA -0.151 58.912 59.018 0.076 0.000 1.394 7 C CB 1.444 29.228 27.740 0.074 0.000 1.990 7 C HN 0.306 8.703 8.230 0.279 0.000 0.466 8 G N 6.193 114.953 108.800 -0.068 0.000 2.503 8 G HA2 -0.208 3.692 3.960 -0.099 0.000 0.235 8 G HA3 -0.208 3.585 3.960 -0.278 0.000 0.235 8 G C 0.485 175.282 174.900 -0.172 0.000 1.179 8 G CA 0.332 45.334 45.100 -0.163 0.000 0.944 8 G HN 0.192 8.477 8.290 -0.009 0.000 0.580 9 S N 4.707 120.239 115.700 -0.280 0.000 2.593 9 S HA -0.027 4.383 4.470 -0.100 0.000 0.217 9 S C 1.144 175.690 174.600 -0.090 0.000 0.966 9 S CA 1.379 59.482 58.200 -0.161 0.000 0.914 9 S CB -0.150 62.973 63.200 -0.129 0.000 0.776 9 S HN 0.419 8.486 8.310 -0.405 0.000 0.523 10 H N 3.020 122.071 119.070 -0.032 0.000 2.436 10 H HA -0.103 4.403 4.556 -0.085 0.000 0.294 10 H C 1.527 176.798 175.328 -0.095 0.000 1.048 10 H CA 1.806 57.817 56.048 -0.061 0.000 1.353 10 H CB 0.298 30.049 29.762 -0.019 0.000 1.414 10 H HN -0.660 7.317 8.280 -0.373 0.079 0.536 11 L N -0.862 120.399 121.223 0.064 0.000 2.005 11 L HA -0.252 4.091 4.340 0.006 0.000 0.207 11 L C 1.188 178.036 176.870 -0.036 0.000 1.072 11 L CA 2.762 57.618 54.840 0.026 0.000 0.744 11 L CB -0.907 41.206 42.059 0.090 0.000 0.895 11 L HN -0.682 7.583 8.230 0.058 0.000 0.433 12 V N -1.158 118.737 119.914 -0.033 0.000 2.287 12 V HA -0.526 3.566 4.120 -0.046 0.000 0.248 12 V C 2.348 178.354 176.094 -0.147 0.000 1.053 12 V CA 4.066 66.324 62.300 -0.070 0.000 1.027 12 V CB -0.716 31.066 31.823 -0.068 0.000 0.646 12 V HN -0.254 7.926 8.190 -0.015 0.000 0.447 13 E N -1.113 119.013 120.200 -0.123 0.000 2.204 13 E HA -0.446 3.825 4.350 -0.133 0.000 0.195 13 E C 1.769 178.186 176.600 -0.305 0.000 0.990 13 E CA 3.043 59.345 56.400 -0.163 0.000 0.821 13 E CB -0.163 29.477 29.700 -0.102 0.000 0.750 13 E HN -0.579 7.736 8.360 -0.075 0.000 0.477 14 A N -1.034 121.567 122.820 -0.366 0.000 1.968 14 A HA -0.158 3.622 4.320 -0.899 0.000 0.217 14 A C 2.211 179.546 177.584 -0.414 0.000 1.169 14 A CA 2.675 54.356 52.037 -0.594 0.000 0.638 14 A CB -0.814 17.856 19.000 -0.550 0.000 0.812 14 A HN -0.708 7.150 8.150 -0.259 0.137 0.446 15 L N -1.983 118.961 121.223 -0.464 0.000 2.056 15 L HA -0.472 3.613 4.340 -0.425 0.000 0.207 15 L C 1.913 178.151 176.870 -1.054 0.000 1.078 15 L CA 3.125 57.504 54.840 -0.770 0.000 0.749 15 L CB -0.682 40.695 42.059 -1.137 0.000 0.901 15 L HN -0.372 7.493 8.230 -0.396 0.127 0.433 16 E N -0.889 118.755 120.200 -0.927 0.000 2.110 16 E HA -0.346 3.773 4.350 -0.385 0.000 0.193 16 E C 2.569 179.051 176.600 -0.197 0.000 0.988 16 E CA 2.949 59.085 56.400 -0.438 0.000 0.804 16 E CB 0.045 29.656 29.700 -0.149 0.000 0.745 16 E HN -0.715 7.190 8.360 -0.758 0.000 0.458 17 L N -2.017 119.091 121.223 -0.191 0.000 2.191 17 L HA -0.189 4.149 4.340 -0.003 0.000 0.212 17 L C 1.331 178.242 176.870 0.068 0.000 1.103 17 L CA 2.775 57.600 54.840 -0.026 0.000 0.769 17 L CB -0.033 42.008 42.059 -0.031 0.000 0.908 17 L HN -0.568 7.391 8.230 -0.291 0.096 0.438 18 V N -0.793 119.134 119.914 0.022 0.000 2.231 18 V HA -0.309 3.879 4.120 0.114 0.000 0.240 18 V C 0.780 176.898 176.094 0.040 0.000 1.039 18 V CA 3.401 65.738 62.300 0.062 0.000 0.998 18 V CB 0.259 32.105 31.823 0.037 0.000 0.639 18 V HN -0.772 7.214 8.190 -0.104 0.142 0.451 19 C N -3.442 115.878 119.300 0.032 0.000 3.593 19 C HA 0.152 4.662 4.460 0.083 0.000 0.284 19 C C 0.905 175.960 174.990 0.109 0.000 1.414 19 C CA 0.813 59.892 59.018 0.102 0.000 1.674 19 C CB 0.509 28.366 27.740 0.195 0.000 2.104 19 C HN -0.169 8.038 8.230 -0.038 0.000 0.604 20 G N -1.492 107.418 108.800 0.182 0.000 2.255 20 G HA2 -0.168 3.970 3.960 0.159 0.000 0.196 20 G HA3 -0.168 3.857 3.960 0.108 0.000 0.196 20 G C -1.400 173.627 174.900 0.212 0.000 0.998 20 G CA -0.344 44.860 45.100 0.172 0.000 0.656 20 G HN 0.204 8.667 8.290 0.289 0.000 0.490 21 E N -0.050 120.279 120.200 0.216 0.000 2.313 21 E HA 0.038 4.436 4.350 0.079 0.000 0.272 21 E C -0.521 176.100 176.600 0.035 0.000 1.038 21 E CA -0.866 55.599 56.400 0.109 0.000 0.863 21 E CB 0.959 30.701 29.700 0.070 0.000 1.060 21 E HN -0.127 8.324 8.360 0.242 0.055 0.402 22 R N 2.076 122.549 120.500 -0.045 0.000 2.582 22 R HA -0.010 4.152 4.340 -0.297 0.000 0.271 22 R C 0.598 176.755 176.300 -0.239 0.000 1.078 22 R CA 1.013 57.005 56.100 -0.181 0.000 1.127 22 R CB 0.318 30.557 30.300 -0.101 0.000 1.038 22 R HN 0.415 8.678 8.270 -0.013 0.000 0.500 23 G N 0.648 109.235 108.800 -0.355 0.000 2.225 23 G HA2 -0.273 3.529 3.960 -0.264 0.000 0.267 23 G HA3 -0.273 3.591 3.960 -0.160 0.000 0.267 23 G C -0.340 174.426 174.900 -0.223 0.000 1.024 23 G CA 0.455 45.403 45.100 -0.254 0.000 0.784 23 G HN 0.579 8.592 8.290 -0.462 0.000 0.507 24 G N -1.787 106.813 108.800 -0.332 0.000 2.748 24 G HA2 0.083 4.017 3.960 -0.043 0.000 0.204 24 G HA3 0.083 4.040 3.960 -0.005 0.000 0.204 24 G C -0.973 173.927 174.900 -0.000 0.000 1.095 24 G CA -0.062 44.979 45.100 -0.099 0.000 0.775 24 G HN -0.084 7.799 8.290 -0.622 0.034 0.531 25 F N -2.984 116.995 119.950 0.050 0.000 2.814 25 F HA 0.446 5.025 4.527 0.087 0.000 0.353 25 F C -2.076 173.798 175.800 0.125 0.000 1.177 25 F CA -3.464 54.586 58.000 0.082 0.000 1.036 25 F CB 0.455 39.499 39.000 0.074 0.000 1.455 25 F HN -0.757 6.865 8.300 -1.131 0.000 0.520 26 Y N 2.130 122.651 120.300 0.368 0.000 2.754 26 Y HA -0.096 4.506 4.550 0.087 0.000 0.349 26 Y C -1.380 174.663 175.900 0.238 0.000 1.179 26 Y CA -0.615 57.610 58.100 0.207 0.000 1.538 26 Y CB -0.290 38.276 38.460 0.175 0.000 1.200 26 Y HN 0.078 8.752 8.280 0.657 0.000 0.522 27 T N 6.904 121.352 114.554 -0.177 0.000 3.155 27 T HA 0.279 4.484 4.350 -0.242 0.000 0.384 27 T C -2.332 172.176 174.700 -0.320 0.000 1.351 27 T CA -4.164 57.758 62.100 -0.297 0.000 1.198 27 T CB 0.115 68.792 68.868 -0.318 0.000 1.106 27 T HN -0.304 7.937 8.240 0.000 0.000 0.564 28 P HA 0.008 4.371 4.420 -0.094 0.000 0.262 28 P C -1.683 175.541 177.300 -0.128 0.000 1.455 28 P CA -0.280 62.661 63.100 -0.266 0.000 1.217 28 P CB -1.169 30.359 31.700 -0.286 0.000 1.625 29 K N 0.000 120.353 120.400 -0.078 0.000 0.000 29 K HA 0.000 4.297 4.320 -0.039 0.000 0.000 29 K CA 0.000 56.254 56.287 -0.054 0.000 0.000 29 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 29 K HN 0.000 8.213 8.250 -0.062 0.000 0.000