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 1pid_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.876 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.150 45.100 0.084 0.000 0.502 2 I N 0.181 120.542 120.570 -0.348 0.000 2.286 2 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 2 I C 2.461 178.397 176.117 -0.303 0.000 1.115 2 I CA 1.343 62.219 61.300 -0.707 0.000 1.392 2 I CB -0.021 37.383 38.000 -0.994 0.000 1.065 2 I HN 0.273 nan 8.210 nan 0.000 0.418 3 V N 0.989 120.794 119.914 -0.182 0.000 2.295 3 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 3 V C 2.362 178.414 176.094 -0.070 0.000 1.049 3 V CA 2.162 64.399 62.300 -0.106 0.000 1.024 3 V CB -0.801 30.980 31.823 -0.071 0.000 0.648 3 V HN 0.425 nan 8.190 nan 0.000 0.447 4 E N -0.228 119.943 120.200 -0.049 0.000 2.110 4 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 4 E C 2.227 178.822 176.600 -0.009 0.000 0.988 4 E CA 1.427 57.816 56.400 -0.018 0.000 0.804 4 E CB -0.221 29.481 29.700 0.004 0.000 0.745 4 E HN 0.663 nan 8.360 nan 0.000 0.458 5 Q N -1.077 118.716 119.800 -0.011 0.000 2.163 5 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 5 Q C 1.316 177.315 176.000 -0.002 0.000 0.954 5 Q CA 1.281 57.096 55.803 0.020 0.000 0.851 5 Q CB 0.156 28.948 28.738 0.091 0.000 0.928 5 Q HN 0.332 nan 8.270 nan 0.000 0.459 6 c N -1.403 117.168 118.600 -0.049 0.000 3.019 6 c HA 0.221 4.790 4.570 -0.000 0.000 0.295 6 c C 2.387 176.451 174.090 -0.044 0.000 1.256 6 c CA -0.495 55.806 56.329 -0.046 0.000 1.706 6 c CB -0.511 41.947 42.510 -0.087 0.000 2.153 6 c HN 0.731 nan 8.230 nan 0.000 0.618 7 C N 0.697 119.968 119.300 -0.049 0.000 2.519 7 C HA 0.426 4.886 4.460 -0.000 0.000 0.297 7 C C 2.957 177.932 174.990 -0.025 0.000 1.414 7 C CA 1.172 60.167 59.018 -0.039 0.000 1.893 7 C CB -1.162 26.550 27.740 -0.047 0.000 2.134 7 C HN 0.501 nan 8.230 nan 0.000 0.580 8 A N -0.179 122.627 122.820 -0.023 0.000 2.014 8 A HA 0.198 4.517 4.320 -0.000 0.000 0.218 8 A C 1.638 179.218 177.584 -0.007 0.000 1.163 8 A CA 1.758 53.787 52.037 -0.013 0.000 0.652 8 A CB -0.444 18.549 19.000 -0.011 0.000 0.808 8 A HN 0.604 nan 8.150 nan 0.000 0.449 9 S N -2.381 113.316 115.700 -0.005 0.000 2.921 9 S HA 0.625 5.095 4.470 -0.000 0.000 0.315 9 S C -0.933 173.668 174.600 0.002 0.000 1.087 9 S CA -0.343 57.859 58.200 0.002 0.000 0.877 9 S CB 1.193 64.400 63.200 0.010 0.000 1.340 9 S HN 0.226 nan 8.310 nan 0.000 0.622 10 V N 1.557 121.476 119.914 0.010 0.000 2.495 10 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 10 V C -0.102 176.006 176.094 0.023 0.000 1.031 10 V CA -0.674 61.633 62.300 0.012 0.000 0.871 10 V CB 0.414 32.245 31.823 0.013 0.000 0.988 10 V HN 1.041 nan 8.190 nan 0.000 0.432 11 c N 2.796 121.409 118.600 0.022 0.000 2.634 11 c HA 0.922 5.492 4.570 -0.000 0.000 0.313 11 c C 0.469 174.579 174.090 0.034 0.000 1.198 11 c CA -0.658 55.695 56.329 0.040 0.000 1.605 11 c CB 1.075 43.617 42.510 0.053 0.000 2.196 11 c HN 0.937 nan 8.230 nan 0.000 0.486 12 S N 2.186 117.919 115.700 0.056 0.000 2.645 12 S HA 0.379 4.849 4.470 -0.000 0.000 0.266 12 S C 0.814 175.402 174.600 -0.020 0.000 1.258 12 S CA -0.170 58.061 58.200 0.051 0.000 0.990 12 S CB 0.808 64.094 63.200 0.143 0.000 0.967 12 S HN 1.538 nan 8.310 nan 0.000 0.556 13 L N 0.731 121.857 121.223 -0.161 0.000 2.042 13 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 13 L C 2.019 178.667 176.870 -0.369 0.000 1.076 13 L CA 1.840 56.477 54.840 -0.339 0.000 0.749 13 L CB -0.950 40.775 42.059 -0.557 0.000 0.893 13 L HN 0.816 nan 8.230 nan 0.000 0.432 14 Y N -0.209 120.108 120.300 0.028 0.000 2.242 14 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 14 Y C 2.687 178.607 175.900 0.033 0.000 1.137 14 Y CA 1.517 59.631 58.100 0.024 0.000 1.181 14 Y CB -0.761 37.708 38.460 0.015 0.000 0.989 14 Y HN 0.328 nan 8.280 nan 0.000 0.527 15 Q N -0.430 119.463 119.800 0.156 0.000 2.119 15 Q HA -0.147 4.192 4.340 -0.000 0.000 0.201 15 Q C 2.262 178.363 176.000 0.168 0.000 0.972 15 Q CA 1.339 57.221 55.803 0.132 0.000 0.847 15 Q CB -0.356 28.458 28.738 0.127 0.000 0.903 15 Q HN 0.470 nan 8.270 nan 0.000 0.433 16 L N 1.137 122.442 121.223 0.138 0.000 2.131 16 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 16 L C 2.061 179.046 176.870 0.193 0.000 1.092 16 L CA 1.729 56.677 54.840 0.180 0.000 0.759 16 L CB -0.190 41.895 42.059 0.044 0.000 0.903 16 L HN 0.157 nan 8.230 nan 0.000 0.435 17 E N -0.835 119.419 120.200 0.090 0.000 2.409 17 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 17 E C 1.429 178.057 176.600 0.046 0.000 1.024 17 E CA 0.552 56.990 56.400 0.064 0.000 0.861 17 E CB -0.018 29.707 29.700 0.042 0.000 0.788 17 E HN 0.564 nan 8.360 nan 0.000 0.521 18 N N -0.252 118.452 118.700 0.007 0.000 2.453 18 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 18 N C 0.388 175.718 175.510 -0.300 0.000 1.041 18 N CA 0.832 53.785 53.050 -0.163 0.000 0.900 18 N CB -0.016 38.306 38.487 -0.274 0.000 0.961 18 N HN 0.364 nan 8.380 nan 0.000 0.443 19 Y N -0.186 120.118 120.300 0.006 0.000 2.466 19 Y HA 0.184 4.734 4.550 -0.000 0.000 0.272 19 Y C 1.072 176.972 175.900 0.001 0.000 1.169 19 Y CA -0.597 57.505 58.100 0.003 0.000 1.285 19 Y CB -0.024 38.436 38.460 -0.001 0.000 1.078 19 Y HN -0.087 nan 8.280 nan 0.000 0.523 20 C N 1.264 120.619 119.300 0.093 0.000 2.580 20 C HA 0.142 4.602 4.460 -0.000 0.000 0.371 20 C C 0.959 175.969 174.990 0.033 0.000 1.308 20 C CA -1.111 57.942 59.018 0.059 0.000 2.428 20 C CB -0.012 27.752 27.740 0.040 0.000 2.529 20 C HN 0.382 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.496 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667