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 1fub_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.809 175.800 0.014 0.000 0.967 1 F CA 0.000 58.008 58.000 0.013 0.000 1.383 1 F CB 0.000 39.010 39.000 0.016 0.000 1.145 2 V N 2.017 121.679 119.914 -0.421 0.000 2.638 2 V HA 0.476 4.548 4.120 -0.080 0.000 0.306 2 V C -1.022 174.699 176.094 -0.621 0.000 1.052 2 V CA -0.739 61.263 62.300 -0.497 0.000 0.885 2 V CB 1.319 33.060 31.823 -0.136 0.000 0.999 2 V HN 0.836 nan 8.190 nan 0.000 0.424 3 N N 3.865 122.224 118.700 -0.568 0.000 2.422 3 N HA 0.221 4.913 4.740 -0.080 0.000 0.266 3 N C 0.987 176.501 175.510 0.006 0.000 1.007 3 N CA -0.424 52.513 53.050 -0.189 0.000 0.941 3 N CB 2.092 40.504 38.487 -0.125 0.000 1.115 3 N HN 0.859 nan 8.380 nan 0.000 0.492 4 Q N 3.208 123.079 119.800 0.117 0.000 2.269 4 Q HA -0.148 4.144 4.340 -0.080 0.000 0.201 4 Q C 1.126 177.217 176.000 0.151 0.000 0.946 4 Q CA 1.094 56.971 55.803 0.123 0.000 0.877 4 Q CB -0.570 28.254 28.738 0.143 0.000 0.963 4 Q HN 0.793 nan 8.270 nan 0.000 0.472 5 H N 1.806 120.938 119.070 0.104 0.000 2.353 5 H HA -0.091 4.423 4.556 -0.069 0.000 0.298 5 H C 1.903 177.278 175.328 0.079 0.000 1.103 5 H CA 2.262 58.368 56.048 0.096 0.000 1.293 5 H CB -0.194 29.621 29.762 0.088 0.000 1.372 5 H HN 0.214 nan 8.280 nan 0.000 0.501 6 L N -1.366 119.868 121.223 0.019 0.000 2.044 6 L HA -0.134 4.158 4.340 -0.080 0.000 0.205 6 L C 2.905 179.808 176.870 0.054 0.000 1.075 6 L CA 0.946 55.778 54.840 -0.014 0.000 0.747 6 L CB -0.778 41.324 42.059 0.072 0.000 0.903 6 L HN 0.371 nan 8.230 nan 0.000 0.435 7 C N 0.608 119.938 119.300 0.050 0.000 2.396 7 C HA -0.182 4.230 4.460 -0.080 0.000 0.277 7 C C 2.897 177.924 174.990 0.061 0.000 1.231 7 C CA 1.231 60.278 59.018 0.048 0.000 1.775 7 C CB -1.424 26.335 27.740 0.031 0.000 2.036 7 C HN 0.732 nan 8.230 nan 0.000 0.484 8 G N -0.701 108.115 108.800 0.027 0.000 2.402 8 G HA2 -0.164 3.748 3.960 -0.080 0.000 0.216 8 G HA3 -0.164 3.748 3.960 -0.080 0.000 0.216 8 G C 1.815 176.636 174.900 -0.132 0.000 1.162 8 G CA 1.073 46.148 45.100 -0.040 0.000 0.777 8 G HN 0.554 nan 8.290 nan 0.000 0.539 9 S N -0.064 115.548 115.700 -0.147 0.000 2.383 9 S HA -0.119 4.303 4.470 -0.080 0.000 0.229 9 S C 2.041 176.521 174.600 -0.200 0.000 1.030 9 S CA 1.008 59.082 58.200 -0.210 0.000 1.002 9 S CB -0.382 62.657 63.200 -0.268 0.000 0.829 9 S HN 0.530 nan 8.310 nan 0.000 0.467 10 H N 0.747 119.757 119.070 -0.100 0.000 2.372 10 H HA 0.120 4.673 4.556 -0.006 0.000 0.301 10 H C 2.206 177.486 175.328 -0.080 0.000 1.065 10 H CA 1.051 57.056 56.048 -0.073 0.000 1.364 10 H CB -0.315 29.411 29.762 -0.061 0.000 1.406 10 H HN 0.309 nan 8.280 nan 0.000 0.521 11 L N 0.710 121.962 121.223 0.049 0.000 1.976 11 L HA -0.175 4.117 4.340 -0.080 0.000 0.209 11 L C 2.873 179.686 176.870 -0.095 0.000 1.071 11 L CA 1.371 56.197 54.840 -0.023 0.000 0.746 11 L CB -0.737 41.317 42.059 -0.007 0.000 0.890 11 L HN 0.115 nan 8.230 nan 0.000 0.432 12 V N -2.081 117.739 119.914 -0.156 0.000 2.332 12 V HA -0.268 3.804 4.120 -0.080 0.000 0.248 12 V C 2.168 178.246 176.094 -0.026 0.000 1.055 12 V CA 1.818 64.032 62.300 -0.142 0.000 1.038 12 V CB -0.927 30.750 31.823 -0.244 0.000 0.651 12 V HN 0.443 nan 8.190 nan 0.000 0.450 13 E N 1.164 121.342 120.200 -0.037 0.000 2.012 13 E HA -0.200 4.102 4.350 -0.080 0.000 0.197 13 E C 2.447 179.071 176.600 0.041 0.000 1.007 13 E CA 1.560 57.977 56.400 0.029 0.000 0.816 13 E CB -0.489 29.193 29.700 -0.030 0.000 0.762 13 E HN 0.639 nan 8.360 nan 0.000 0.451 14 A N 1.150 123.954 122.820 -0.027 0.000 1.908 14 A HA -0.198 4.074 4.320 -0.080 0.000 0.218 14 A C 2.225 179.715 177.584 -0.156 0.000 1.181 14 A CA 1.228 53.223 52.037 -0.070 0.000 0.627 14 A CB -0.776 18.191 19.000 -0.055 0.000 0.818 14 A HN 0.170 nan 8.150 nan 0.000 0.445 15 L N -1.524 119.558 121.223 -0.235 0.000 2.042 15 L HA -0.246 4.046 4.340 -0.080 0.000 0.210 15 L C 2.636 179.133 176.870 -0.621 0.000 1.076 15 L CA 1.917 56.435 54.840 -0.536 0.000 0.749 15 L CB -0.717 40.856 42.059 -0.810 0.000 0.893 15 L HN 0.686 nan 8.230 nan 0.000 0.432 16 Y N 0.901 121.035 120.300 -0.277 0.000 2.081 16 Y HA -0.292 4.199 4.550 -0.099 0.000 0.280 16 Y C 2.171 178.134 175.900 0.105 0.000 1.163 16 Y CA 1.620 59.867 58.100 0.244 0.000 1.135 16 Y CB -0.772 37.849 38.460 0.268 0.000 0.970 16 Y HN 0.018 nan 8.280 nan 0.000 0.498 17 L N -0.762 120.061 121.223 -0.666 0.000 1.976 17 L HA -0.221 4.070 4.340 -0.080 0.000 0.209 17 L C 2.518 179.166 176.870 -0.370 0.000 1.071 17 L CA 1.548 55.944 54.840 -0.740 0.000 0.746 17 L CB -1.098 40.718 42.059 -0.404 0.000 0.890 17 L HN 0.129 nan 8.230 nan 0.000 0.432 18 V N -0.857 118.903 119.914 -0.257 0.000 2.255 18 V HA -0.330 3.742 4.120 -0.080 0.000 0.247 18 V C 2.580 178.603 176.094 -0.119 0.000 1.051 18 V CA 2.030 64.228 62.300 -0.170 0.000 1.018 18 V CB -0.692 31.035 31.823 -0.161 0.000 0.641 18 V HN 0.576 nan 8.190 nan 0.000 0.445 19 C N -0.175 119.047 119.300 -0.130 0.000 2.419 19 C HA 0.254 4.666 4.460 -0.080 0.000 0.281 19 C C 1.909 176.967 174.990 0.114 0.000 1.336 19 C CA 0.330 59.365 59.018 0.028 0.000 1.770 19 C CB -1.748 26.075 27.740 0.137 0.000 1.929 19 C HN 0.928 nan 8.230 nan 0.000 0.509 20 G N 0.543 109.389 108.800 0.076 0.000 2.564 20 G HA2 -0.262 3.650 3.960 -0.080 0.000 0.273 20 G HA3 -0.262 3.650 3.960 -0.080 0.000 0.273 20 G C 0.597 175.611 174.900 0.190 0.000 1.242 20 G CA 0.485 45.633 45.100 0.080 0.000 0.951 20 G HN 0.351 nan 8.290 nan 0.000 0.564 21 E N 1.044 121.323 120.200 0.132 0.000 2.268 21 E HA -0.122 4.180 4.350 -0.080 0.000 0.195 21 E C 2.629 179.296 176.600 0.110 0.000 0.995 21 E CA 1.326 57.797 56.400 0.118 0.000 0.836 21 E CB -0.199 29.549 29.700 0.080 0.000 0.763 21 E HN 0.717 nan 8.360 nan 0.000 0.491 22 R N 0.733 121.305 120.500 0.118 0.000 2.193 22 R HA 0.018 4.310 4.340 -0.080 0.000 0.229 22 R C 1.103 177.490 176.300 0.145 0.000 1.110 22 R CA 0.894 57.063 56.100 0.115 0.000 0.988 22 R CB -0.468 29.897 30.300 0.108 0.000 0.871 22 R HN 0.021 nan 8.270 nan 0.000 0.458 23 G N 0.609 109.525 108.800 0.193 0.000 2.796 23 G HA2 -0.131 3.781 3.960 -0.080 0.000 0.571 23 G HA3 -0.131 3.781 3.960 -0.080 0.000 0.571 23 G C -0.414 174.694 174.900 0.346 0.000 1.370 23 G CA -0.213 44.984 45.100 0.163 0.000 0.856 23 G HN 0.522 nan 8.290 nan 0.000 0.538 24 F N -3.444 116.581 119.950 0.124 0.000 2.711 24 F HA 0.844 5.317 4.527 -0.090 0.000 0.313 24 F C -1.238 174.670 175.800 0.179 0.000 1.141 24 F CA -2.157 55.953 58.000 0.184 0.000 0.941 24 F CB 1.127 40.211 39.000 0.141 0.000 1.349 24 F HN 0.545 nan 8.300 nan 0.000 0.464 25 F N 1.749 121.869 119.950 0.284 0.000 2.507 25 F HA 0.417 4.898 4.527 -0.076 0.000 0.328 25 F C -1.202 174.765 175.800 0.278 0.000 1.136 25 F CA -0.960 57.152 58.000 0.187 0.000 0.930 25 F CB 1.694 40.756 39.000 0.104 0.000 1.166 25 F HN 0.575 nan 8.300 nan 0.000 0.436 26 Y N 3.564 123.993 120.300 0.216 0.000 2.385 26 Y HA 0.459 4.971 4.550 -0.063 0.000 0.341 26 Y C -0.183 175.805 175.900 0.146 0.000 0.965 26 Y CA -1.027 57.186 58.100 0.190 0.000 1.180 26 Y CB 0.801 39.361 38.460 0.168 0.000 1.139 26 Y HN 0.572 nan 8.280 nan 0.000 0.502 27 T N 5.765 120.126 114.554 -0.322 0.000 2.770 27 T HA 0.323 4.625 4.350 -0.080 0.000 0.297 27 T C -2.433 171.911 174.700 -0.593 0.000 0.997 27 T CA -2.090 59.820 62.100 -0.317 0.000 0.949 27 T CB 1.306 70.112 68.868 -0.103 0.000 0.941 27 T HN 0.474 nan 8.240 nan 0.000 0.457 28 P HA 0.241 nan 4.420 nan 0.000 0.254 28 P C 0.557 177.767 177.300 -0.151 0.000 1.631 28 P CA 0.097 62.957 63.100 -0.401 0.000 0.861 28 P CB 0.078 31.688 31.700 -0.151 0.000 1.663 29 K N -0.880 119.438 120.400 -0.137 0.000 2.504 29 K HA 0.131 4.403 4.320 -0.080 0.000 0.203 29 K C -0.047 176.531 176.600 -0.038 0.000 1.350 29 K CA 0.703 56.957 56.287 -0.056 0.000 0.953 29 K CB 1.034 33.510 32.500 -0.039 0.000 1.243 29 K HN 0.119 nan 8.250 nan 0.000 0.534 30 T N 0.000 114.522 114.554 -0.054 0.000 3.816 30 T HA 0.000 4.302 4.350 -0.080 0.000 0.228 30 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658