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 1znj_1_J 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 0.000 175.821 175.800 0.034 0.000 0.967 1 F CA 0.000 58.014 58.000 0.023 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 V N 2.849 122.340 119.914 -0.705 0.000 3.351 2 V HA 0.072 4.185 4.120 -0.012 0.000 0.364 2 V C 1.303 177.154 176.094 -0.405 0.000 1.219 2 V CA 0.847 62.887 62.300 -0.433 0.000 1.382 2 V CB -1.800 29.811 31.823 -0.353 0.000 1.203 2 V HN 0.814 nan 8.190 nan 0.000 0.448 3 N N 0.865 119.384 118.700 -0.301 0.000 2.060 3 N HA -0.357 4.376 4.740 -0.012 0.000 0.195 3 N C 1.711 177.235 175.510 0.024 0.000 1.028 3 N CA 1.989 55.029 53.050 -0.017 0.000 0.861 3 N CB -0.467 38.157 38.487 0.229 0.000 1.029 3 N HN 0.576 nan 8.380 nan 0.000 0.428 4 Q N -0.517 119.306 119.800 0.039 0.000 2.084 4 Q HA -0.219 4.114 4.340 -0.012 0.000 0.202 4 Q C 2.073 178.123 176.000 0.083 0.000 0.978 4 Q CA 1.731 57.573 55.803 0.066 0.000 0.844 4 Q CB -0.217 28.563 28.738 0.070 0.000 0.898 4 Q HN 0.697 nan 8.270 nan 0.000 0.426 5 H N -0.519 118.538 119.070 -0.023 0.000 2.326 5 H HA -0.045 4.503 4.556 -0.015 0.000 0.301 5 H C 1.631 176.946 175.328 -0.022 0.000 1.081 5 H CA 1.776 57.811 56.048 -0.022 0.000 1.334 5 H CB -0.094 29.630 29.762 -0.064 0.000 1.385 5 H HN 0.232 nan 8.280 nan 0.000 0.504 6 L N -0.739 120.461 121.223 -0.038 0.000 2.046 6 L HA -0.214 4.119 4.340 -0.012 0.000 0.208 6 L C 2.952 179.879 176.870 0.094 0.000 1.077 6 L CA 1.196 56.030 54.840 -0.010 0.000 0.747 6 L CB -0.864 41.219 42.059 0.040 0.000 0.896 6 L HN 0.487 nan 8.230 nan 0.000 0.432 7 C N 0.800 120.145 119.300 0.076 0.000 2.413 7 C HA -0.119 4.334 4.460 -0.012 0.000 0.276 7 C C 2.958 177.993 174.990 0.075 0.000 1.236 7 C CA 1.008 60.083 59.018 0.094 0.000 1.735 7 C CB -1.280 26.500 27.740 0.067 0.000 2.031 7 C HN 0.652 nan 8.230 nan 0.000 0.474 8 G N -0.505 108.309 108.800 0.023 0.000 2.476 8 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.218 8 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.218 8 G C 1.930 176.696 174.900 -0.224 0.000 1.164 8 G CA 1.425 46.516 45.100 -0.015 0.000 0.768 8 G HN 0.625 nan 8.290 nan 0.000 0.560 9 S N -0.319 115.217 115.700 -0.273 0.000 2.359 9 S HA -0.201 4.262 4.470 -0.012 0.000 0.223 9 S C 2.181 176.570 174.600 -0.351 0.000 1.039 9 S CA 1.741 59.727 58.200 -0.357 0.000 1.042 9 S CB -0.510 62.456 63.200 -0.391 0.000 0.915 9 S HN 0.607 nan 8.310 nan 0.000 0.439 10 H N 0.490 119.476 119.070 -0.141 0.000 2.395 10 H HA 0.070 4.621 4.556 -0.008 0.000 0.299 10 H C 2.264 177.524 175.328 -0.114 0.000 1.070 10 H CA 1.423 57.410 56.048 -0.102 0.000 1.356 10 H CB -0.325 29.399 29.762 -0.063 0.000 1.401 10 H HN 0.363 nan 8.280 nan 0.000 0.524 11 L N 0.871 122.086 121.223 -0.013 0.000 2.046 11 L HA -0.150 4.183 4.340 -0.012 0.000 0.208 11 L C 2.854 179.612 176.870 -0.186 0.000 1.077 11 L CA 1.127 55.933 54.840 -0.056 0.000 0.747 11 L CB -0.366 41.712 42.059 0.031 0.000 0.896 11 L HN 0.171 nan 8.230 nan 0.000 0.432 12 V N -1.357 118.392 119.914 -0.275 0.000 2.515 12 V HA -0.212 3.901 4.120 -0.012 0.000 0.250 12 V C 2.256 178.209 176.094 -0.235 0.000 1.058 12 V CA 1.772 63.876 62.300 -0.326 0.000 1.064 12 V CB -0.793 30.845 31.823 -0.308 0.000 0.675 12 V HN 0.702 nan 8.190 nan 0.000 0.461 13 E N 1.936 122.036 120.200 -0.166 0.000 2.072 13 E HA -0.108 4.235 4.350 -0.012 0.000 0.191 13 E C 2.168 178.745 176.600 -0.038 0.000 0.985 13 E CA 1.449 57.800 56.400 -0.082 0.000 0.801 13 E CB -0.578 29.066 29.700 -0.093 0.000 0.750 13 E HN 0.623 nan 8.360 nan 0.000 0.452 14 A N 1.876 124.643 122.820 -0.088 0.000 1.898 14 A HA -0.034 4.279 4.320 -0.012 0.000 0.216 14 A C 2.339 179.821 177.584 -0.171 0.000 1.181 14 A CA 0.972 52.956 52.037 -0.087 0.000 0.620 14 A CB -0.616 18.343 19.000 -0.068 0.000 0.819 14 A HN 0.255 nan 8.150 nan 0.000 0.442 15 L N -2.074 118.942 121.223 -0.345 0.000 2.093 15 L HA -0.172 4.161 4.340 -0.012 0.000 0.208 15 L C 2.597 179.164 176.870 -0.505 0.000 1.085 15 L CA 1.684 56.167 54.840 -0.596 0.000 0.755 15 L CB -0.621 40.745 42.059 -1.154 0.000 0.904 15 L HN 0.608 nan 8.230 nan 0.000 0.435 16 Y N 0.793 120.821 120.300 -0.452 0.000 2.145 16 Y HA -0.236 4.312 4.550 -0.003 0.000 0.286 16 Y C 2.325 178.216 175.900 -0.014 0.000 1.145 16 Y CA 1.508 59.602 58.100 -0.011 0.000 1.148 16 Y CB -0.152 38.344 38.460 0.061 0.000 0.981 16 Y HN -0.016 nan 8.280 nan 0.000 0.507 17 L N -1.351 119.845 121.223 -0.045 0.000 2.005 17 L HA -0.205 4.128 4.340 -0.012 0.000 0.207 17 L C 2.389 179.182 176.870 -0.128 0.000 1.072 17 L CA 1.227 56.008 54.840 -0.098 0.000 0.744 17 L CB -0.905 41.148 42.059 -0.011 0.000 0.895 17 L HN 0.090 nan 8.230 nan 0.000 0.433 18 V N -0.594 119.254 119.914 -0.109 0.000 2.287 18 V HA -0.327 3.786 4.120 -0.012 0.000 0.248 18 V C 2.473 178.519 176.094 -0.080 0.000 1.053 18 V CA 2.019 64.265 62.300 -0.090 0.000 1.027 18 V CB -0.485 31.284 31.823 -0.091 0.000 0.646 18 V HN 0.582 nan 8.190 nan 0.000 0.447 19 C N -0.571 118.682 119.300 -0.078 0.000 2.468 19 C HA 0.387 4.840 4.460 -0.012 0.000 0.277 19 C C 2.044 177.014 174.990 -0.033 0.000 1.400 19 C CA -0.069 58.942 59.018 -0.013 0.000 1.770 19 C CB -1.341 26.453 27.740 0.090 0.000 1.905 19 C HN 0.835 nan 8.230 nan 0.000 0.519 20 G N 2.311 111.038 108.800 -0.121 0.000 2.651 20 G HA2 -0.402 3.551 3.960 -0.012 0.000 0.315 20 G HA3 -0.402 3.551 3.960 -0.012 0.000 0.315 20 G C 1.130 175.974 174.900 -0.093 0.000 1.258 20 G CA 0.908 45.910 45.100 -0.164 0.000 1.002 20 G HN 0.519 nan 8.290 nan 0.000 0.551 21 E N 1.383 121.551 120.200 -0.052 0.000 2.209 21 E HA -0.162 4.181 4.350 -0.012 0.000 0.196 21 E C 2.390 178.997 176.600 0.012 0.000 0.993 21 E CA 1.660 58.051 56.400 -0.016 0.000 0.819 21 E CB -0.343 29.352 29.700 -0.009 0.000 0.745 21 E HN 0.724 nan 8.360 nan 0.000 0.477 22 R N 0.888 121.403 120.500 0.024 0.000 2.096 22 R HA 0.010 4.343 4.340 -0.012 0.000 0.235 22 R C 1.330 177.677 176.300 0.079 0.000 1.127 22 R CA 0.946 57.077 56.100 0.052 0.000 0.968 22 R CB -0.506 29.833 30.300 0.065 0.000 0.861 22 R HN 0.396 nan 8.270 nan 0.000 0.440 23 G N -0.030 108.833 108.800 0.105 0.000 2.782 23 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.228 23 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.228 23 G C -0.366 174.692 174.900 0.263 0.000 1.372 23 G CA -0.162 45.010 45.100 0.120 0.000 0.862 23 G HN 0.355 nan 8.290 nan 0.000 0.547 24 F N -2.796 117.213 119.950 0.098 0.000 2.817 24 F HA 0.821 5.339 4.527 -0.015 0.000 0.317 24 F C -0.686 175.211 175.800 0.162 0.000 1.168 24 F CA -1.805 56.238 58.000 0.071 0.000 0.911 24 F CB 0.744 39.707 39.000 -0.060 0.000 1.337 24 F HN 1.153 nan 8.300 nan 0.000 0.464 25 F N 0.372 120.511 119.950 0.315 0.000 2.532 25 F HA 0.745 5.264 4.527 -0.012 0.000 0.321 25 F C -1.771 174.257 175.800 0.379 0.000 1.089 25 F CA -1.938 56.181 58.000 0.197 0.000 0.926 25 F CB 1.350 40.405 39.000 0.092 0.000 1.168 25 F HN 0.660 nan 8.300 nan 0.000 0.459 26 Y N 1.452 121.893 120.300 0.236 0.000 2.332 26 Y HA 0.592 5.137 4.550 -0.008 0.000 0.326 26 Y C -1.118 174.882 175.900 0.165 0.000 0.978 26 Y CA -0.627 57.577 58.100 0.172 0.000 1.205 26 Y CB 1.732 40.323 38.460 0.218 0.000 1.131 26 Y HN 0.808 nan 8.280 nan 0.000 0.462 27 T N 8.457 122.831 114.554 -0.300 0.000 2.934 27 T HA 0.221 4.564 4.350 -0.012 0.000 0.328 27 T C -1.815 172.635 174.700 -0.417 0.000 1.068 27 T CA -1.057 60.921 62.100 -0.204 0.000 1.018 27 T CB 1.231 70.095 68.868 -0.005 0.000 1.009 27 T HN 0.525 nan 8.240 nan 0.000 0.471 28 P HA 0.039 nan 4.420 nan 0.000 0.239 28 P C 1.117 178.354 177.300 -0.105 0.000 1.184 28 P CA 0.473 63.422 63.100 -0.253 0.000 0.760 28 P CB 0.304 31.997 31.700 -0.011 0.000 0.884 29 K N 0.006 120.358 120.400 -0.081 0.000 2.102 29 K HA 0.497 4.810 4.320 -0.012 0.000 0.208 29 K C 1.489 178.068 176.600 -0.036 0.000 1.027 29 K CA 1.836 58.102 56.287 -0.036 0.000 0.958 29 K CB -0.969 31.522 32.500 -0.016 0.000 0.819 29 K HN 0.474 nan 8.250 nan 0.000 0.453 30 T N 0.000 114.535 114.554 -0.031 0.000 3.816 30 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 nan 68.868 nan 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658