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 1fu2_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 0.000 175.812 175.800 0.019 0.000 0.967 1 F CA 0.000 58.010 58.000 0.016 0.000 1.383 1 F CB 0.000 39.010 39.000 0.017 0.000 1.145 2 V N 3.103 122.842 119.914 -0.292 0.000 2.555 2 V HA 0.450 4.526 4.120 -0.074 0.000 0.302 2 V C -0.723 175.139 176.094 -0.385 0.000 1.038 2 V CA -0.811 61.269 62.300 -0.367 0.000 0.887 2 V CB 1.841 33.583 31.823 -0.135 0.000 0.991 2 V HN 0.795 nan 8.190 nan 0.000 0.434 3 N N 3.915 122.396 118.700 -0.365 0.000 2.420 3 N HA 0.171 4.867 4.740 -0.074 0.000 0.249 3 N C 0.872 176.363 175.510 -0.031 0.000 1.033 3 N CA -0.283 52.665 53.050 -0.169 0.000 0.944 3 N CB 1.697 40.108 38.487 -0.127 0.000 1.113 3 N HN 0.740 nan 8.380 nan 0.000 0.502 4 Q N 2.518 122.341 119.800 0.037 0.000 2.269 4 Q HA -0.131 4.165 4.340 -0.074 0.000 0.201 4 Q C 1.228 177.287 176.000 0.097 0.000 0.946 4 Q CA 1.028 56.867 55.803 0.061 0.000 0.877 4 Q CB -0.476 28.310 28.738 0.081 0.000 0.963 4 Q HN 0.663 nan 8.270 nan 0.000 0.472 5 H N 1.723 120.806 119.070 0.022 0.000 2.321 5 H HA -0.085 4.435 4.556 -0.060 0.000 0.295 5 H C 1.817 177.147 175.328 0.002 0.000 1.102 5 H CA 2.278 58.340 56.048 0.023 0.000 1.266 5 H CB -0.169 29.612 29.762 0.032 0.000 1.363 5 H HN 0.206 nan 8.280 nan 0.000 0.492 6 L N -1.099 120.096 121.223 -0.047 0.000 2.071 6 L HA -0.081 4.215 4.340 -0.074 0.000 0.201 6 L C 3.074 179.963 176.870 0.032 0.000 1.076 6 L CA 0.888 55.673 54.840 -0.092 0.000 0.755 6 L CB -0.790 41.262 42.059 -0.013 0.000 0.915 6 L HN 0.510 nan 8.230 nan 0.000 0.445 7 C N 0.837 120.181 119.300 0.072 0.000 2.391 7 C HA -0.169 4.247 4.460 -0.074 0.000 0.276 7 C C 2.793 177.845 174.990 0.105 0.000 1.217 7 C CA 1.072 60.158 59.018 0.114 0.000 1.766 7 C CB -1.410 26.339 27.740 0.015 0.000 2.046 7 C HN 0.618 nan 8.230 nan 0.000 0.475 8 G N 0.378 109.190 108.800 0.021 0.000 2.422 8 G HA2 -0.116 3.800 3.960 -0.074 0.000 0.218 8 G HA3 -0.116 3.800 3.960 -0.074 0.000 0.218 8 G C 1.816 176.656 174.900 -0.101 0.000 1.146 8 G CA 1.193 46.269 45.100 -0.040 0.000 0.769 8 G HN 0.666 nan 8.290 nan 0.000 0.547 9 S N 0.598 116.210 115.700 -0.146 0.000 2.365 9 S HA -0.198 4.228 4.470 -0.074 0.000 0.225 9 S C 2.026 176.484 174.600 -0.235 0.000 1.039 9 S CA 1.365 59.422 58.200 -0.238 0.000 1.033 9 S CB -0.651 62.347 63.200 -0.337 0.000 0.887 9 S HN 0.564 nan 8.310 nan 0.000 0.447 10 H N 0.861 119.866 119.070 -0.107 0.000 2.387 10 H HA -0.031 4.498 4.556 -0.045 0.000 0.299 10 H C 2.076 177.340 175.328 -0.108 0.000 1.099 10 H CA 1.410 57.402 56.048 -0.093 0.000 1.315 10 H CB -0.376 29.340 29.762 -0.078 0.000 1.380 10 H HN 0.270 nan 8.280 nan 0.000 0.513 11 L N -0.010 121.213 121.223 -0.001 0.000 2.023 11 L HA -0.097 4.199 4.340 -0.074 0.000 0.205 11 L C 2.750 179.512 176.870 -0.180 0.000 1.073 11 L CA 0.901 55.693 54.840 -0.079 0.000 0.745 11 L CB -0.876 41.139 42.059 -0.074 0.000 0.900 11 L HN 0.082 nan 8.230 nan 0.000 0.435 12 V N -0.488 119.291 119.914 -0.225 0.000 2.828 12 V HA -0.223 3.853 4.120 -0.074 0.000 0.260 12 V C 2.515 178.464 176.094 -0.241 0.000 1.101 12 V CA 1.631 63.751 62.300 -0.301 0.000 1.123 12 V CB -0.265 31.380 31.823 -0.297 0.000 0.704 12 V HN 0.544 nan 8.190 nan 0.000 0.493 13 E N 1.245 121.338 120.200 -0.177 0.000 2.046 13 E HA -0.048 4.258 4.350 -0.074 0.000 0.190 13 E C 2.127 178.657 176.600 -0.116 0.000 0.982 13 E CA 1.932 58.257 56.400 -0.124 0.000 0.800 13 E CB -0.574 29.067 29.700 -0.099 0.000 0.756 13 E HN 0.657 nan 8.360 nan 0.000 0.449 14 A N 0.627 123.365 122.820 -0.138 0.000 2.016 14 A HA 0.024 4.299 4.320 -0.074 0.000 0.217 14 A C 2.397 179.847 177.584 -0.222 0.000 1.162 14 A CA 0.616 52.579 52.037 -0.124 0.000 0.662 14 A CB -0.537 18.411 19.000 -0.086 0.000 0.812 14 A HN 0.312 nan 8.150 nan 0.000 0.450 15 L N -1.754 119.191 121.223 -0.463 0.000 2.127 15 L HA -0.227 4.068 4.340 -0.074 0.000 0.211 15 L C 2.499 178.907 176.870 -0.770 0.000 1.089 15 L CA 1.742 56.096 54.840 -0.809 0.000 0.757 15 L CB -0.544 40.587 42.059 -1.547 0.000 0.899 15 L HN 0.649 nan 8.230 nan 0.000 0.434 16 Y N 0.435 120.388 120.300 -0.578 0.000 2.092 16 Y HA -0.233 4.279 4.550 -0.063 0.000 0.282 16 Y C 2.338 178.322 175.900 0.139 0.000 1.126 16 Y CA 1.564 59.793 58.100 0.215 0.000 1.111 16 Y CB -0.262 38.342 38.460 0.240 0.000 0.987 16 Y HN -0.072 nan 8.280 nan 0.000 0.489 17 L N -0.846 120.407 121.223 0.050 0.000 1.976 17 L HA -0.228 4.068 4.340 -0.074 0.000 0.209 17 L C 2.348 179.161 176.870 -0.094 0.000 1.071 17 L CA 1.463 56.274 54.840 -0.048 0.000 0.746 17 L CB -0.828 41.284 42.059 0.089 0.000 0.890 17 L HN 0.123 nan 8.230 nan 0.000 0.432 18 V N -1.137 118.744 119.914 -0.054 0.000 2.546 18 V HA -0.345 3.730 4.120 -0.074 0.000 0.254 18 V C 2.421 178.490 176.094 -0.043 0.000 1.076 18 V CA 1.716 63.989 62.300 -0.045 0.000 1.087 18 V CB -0.810 30.986 31.823 -0.044 0.000 0.674 18 V HN 0.581 nan 8.190 nan 0.000 0.470 19 C N -0.795 118.477 119.300 -0.046 0.000 2.492 19 C HA 0.424 4.840 4.460 -0.074 0.000 0.279 19 C C 1.969 176.930 174.990 -0.049 0.000 1.335 19 C CA 0.298 59.322 59.018 0.011 0.000 1.734 19 C CB -1.137 26.712 27.740 0.182 0.000 2.027 19 C HN 0.845 nan 8.230 nan 0.000 0.496 20 G N 0.642 109.339 108.800 -0.173 0.000 2.564 20 G HA2 -0.282 3.634 3.960 -0.074 0.000 0.273 20 G HA3 -0.282 3.634 3.960 -0.074 0.000 0.273 20 G C 0.695 175.518 174.900 -0.129 0.000 1.242 20 G CA 0.466 45.462 45.100 -0.174 0.000 0.951 20 G HN 0.341 nan 8.290 nan 0.000 0.564 21 E N 0.403 120.562 120.200 -0.068 0.000 2.253 21 E HA -0.217 4.089 4.350 -0.074 0.000 0.202 21 E C 2.715 179.306 176.600 -0.015 0.000 1.014 21 E CA 1.797 58.177 56.400 -0.033 0.000 0.823 21 E CB -0.129 29.562 29.700 -0.015 0.000 0.736 21 E HN 0.558 nan 8.360 nan 0.000 0.478 22 R N -0.543 119.957 120.500 -0.001 0.000 2.075 22 R HA 0.053 4.348 4.340 -0.074 0.000 0.226 22 R C 1.391 177.720 176.300 0.048 0.000 1.114 22 R CA 0.709 56.831 56.100 0.037 0.000 0.972 22 R CB -0.136 30.199 30.300 0.057 0.000 0.869 22 R HN 0.205 nan 8.270 nan 0.000 0.437 23 G N 0.057 108.882 108.800 0.042 0.000 2.741 23 G HA2 -0.255 3.661 3.960 -0.074 0.000 0.222 23 G HA3 -0.255 3.661 3.960 -0.074 0.000 0.222 23 G C -0.386 174.627 174.900 0.187 0.000 1.364 23 G CA -0.161 44.937 45.100 -0.004 0.000 0.866 23 G HN 0.249 nan 8.290 nan 0.000 0.555 24 F N -2.868 117.135 119.950 0.088 0.000 2.654 24 F HA 0.905 5.387 4.527 -0.075 0.000 0.334 24 F C -0.559 175.340 175.800 0.166 0.000 1.078 24 F CA -2.496 55.597 58.000 0.154 0.000 0.986 24 F CB 1.150 40.211 39.000 0.102 0.000 1.362 24 F HN 0.408 nan 8.300 nan 0.000 0.498 25 F N 1.364 121.474 119.950 0.267 0.000 2.577 25 F HA 0.394 4.879 4.527 -0.070 0.000 0.344 25 F C -0.874 175.086 175.800 0.268 0.000 1.145 25 F CA -0.897 57.216 58.000 0.188 0.000 0.996 25 F CB 1.241 40.300 39.000 0.099 0.000 1.248 25 F HN 0.538 nan 8.300 nan 0.000 0.447 26 Y N 2.127 122.542 120.300 0.191 0.000 2.568 26 Y HA 0.792 5.306 4.550 -0.061 0.000 0.327 26 Y C -0.619 175.353 175.900 0.120 0.000 1.163 26 Y CA -1.176 57.021 58.100 0.162 0.000 1.219 26 Y CB 1.876 40.434 38.460 0.163 0.000 1.308 26 Y HN 0.436 nan 8.280 nan 0.000 0.503 27 T N 5.056 119.154 114.554 -0.760 0.000 3.355 27 T HA 0.242 4.548 4.350 -0.074 0.000 0.324 27 T C -2.898 171.205 174.700 -0.995 0.000 0.932 27 T CA -1.122 60.543 62.100 -0.725 0.000 1.032 27 T CB 1.376 70.106 68.868 -0.229 0.000 1.027 27 T HN 0.398 nan 8.240 nan 0.000 0.456 28 P HA 0.355 nan 4.420 nan 0.000 0.228 28 P C 0.188 177.421 177.300 -0.112 0.000 1.748 28 P CA -0.062 62.840 63.100 -0.329 0.000 0.909 28 P CB 0.091 31.785 31.700 -0.011 0.000 1.882 29 K N -1.108 119.224 120.400 -0.114 0.000 2.598 29 K HA 0.142 4.418 4.320 -0.074 0.000 0.214 29 K C 0.177 176.771 176.600 -0.010 0.000 1.575 29 K CA 0.448 56.711 56.287 -0.041 0.000 1.042 29 K CB 1.111 33.582 32.500 -0.048 0.000 1.338 29 K HN 0.201 nan 8.250 nan 0.000 0.590 30 T N 0.000 114.546 114.554 -0.013 0.000 3.816 30 T HA 0.000 4.306 4.350 -0.074 0.000 0.228 30 T CA 0.000 62.111 62.100 0.019 0.000 1.349 30 T CB 0.000 68.875 68.868 0.012 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658