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 1sdb_1_B DATA FIRST_RESID 3 DATA SEQUENCE NQHLCGSHLV EALYLVCGER GFF 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 3 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 3 N C 0.000 175.442 175.510 -0.113 0.000 1.280 3 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 3 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 4 Q N 0.223 119.948 119.800 -0.125 0.000 2.668 4 Q HA 0.499 4.840 4.340 0.002 0.000 0.298 4 Q C -0.972 174.909 176.000 -0.200 0.000 1.071 4 Q CA -0.914 54.789 55.803 -0.167 0.000 0.789 4 Q CB 1.569 30.258 28.738 -0.081 0.000 1.497 4 Q HN 0.568 8.838 8.270 -0.000 0.000 0.460 5 H N 0.757 119.806 119.070 -0.035 0.000 2.848 5 H HA 0.193 4.747 4.556 -0.004 0.000 0.317 5 H C -0.644 174.664 175.328 -0.034 0.000 1.046 5 H CA 0.066 56.096 56.048 -0.029 0.000 1.470 5 H CB 0.642 30.390 29.762 -0.023 0.000 1.483 5 H HN 0.234 8.514 8.280 -0.000 0.000 0.548 6 L N 4.485 125.751 121.223 0.072 0.000 2.316 6 L HA 0.235 4.576 4.340 0.002 0.000 0.280 6 L C -0.277 176.624 176.870 0.051 0.000 1.006 6 L CA -0.222 54.643 54.840 0.042 0.000 0.836 6 L CB 0.799 42.857 42.059 -0.002 0.000 1.221 6 L HN 0.693 8.923 8.230 -0.000 0.000 0.418 7 C N 1.466 120.814 119.300 0.079 0.000 2.802 7 C HA 0.830 5.291 4.460 0.002 0.000 0.307 7 C C 1.200 176.214 174.990 0.041 0.000 1.222 7 C CA 0.050 59.100 59.018 0.054 0.000 1.580 7 C CB 1.275 29.050 27.740 0.059 0.000 2.119 7 C HN 1.068 9.298 8.230 -0.000 0.000 0.479 8 G N 1.891 110.683 108.800 -0.013 0.000 2.651 8 G HA2 -0.381 3.580 3.960 0.002 0.000 0.315 8 G HA3 -0.381 3.580 3.960 0.002 0.000 0.315 8 G C 1.443 176.268 174.900 -0.124 0.000 1.258 8 G CA 1.097 46.160 45.100 -0.061 0.000 1.002 8 G HN 1.183 9.473 8.290 -0.000 0.000 0.551 9 S N -0.406 115.168 115.700 -0.211 0.000 2.383 9 S HA -0.176 4.295 4.470 0.002 0.000 0.229 9 S C 2.029 176.424 174.600 -0.341 0.000 1.030 9 S CA 2.277 60.294 58.200 -0.305 0.000 1.002 9 S CB -0.449 62.529 63.200 -0.371 0.000 0.829 9 S HN 0.697 9.007 8.310 -0.000 0.000 0.467 10 H N 0.361 119.370 119.070 -0.102 0.000 2.389 10 H HA 0.076 4.634 4.556 0.003 0.000 0.299 10 H C 2.181 177.435 175.328 -0.124 0.000 1.081 10 H CA 1.399 57.387 56.048 -0.100 0.000 1.345 10 H CB -0.115 29.608 29.762 -0.064 0.000 1.393 10 H HN 0.249 8.529 8.280 -0.000 0.000 0.520 11 L N 0.608 121.816 121.223 -0.024 0.000 2.017 11 L HA -0.160 4.181 4.340 0.002 0.000 0.208 11 L C 2.528 179.275 176.870 -0.205 0.000 1.073 11 L CA 1.520 56.303 54.840 -0.096 0.000 0.745 11 L CB -0.353 41.658 42.059 -0.080 0.000 0.894 11 L HN 0.359 8.589 8.230 -0.000 0.000 0.432 12 V N -1.098 118.663 119.914 -0.255 0.000 2.427 12 V HA -0.250 3.871 4.120 0.002 0.000 0.248 12 V C 2.353 178.164 176.094 -0.472 0.000 1.051 12 V CA 2.140 64.210 62.300 -0.384 0.000 1.048 12 V CB -0.339 31.315 31.823 -0.283 0.000 0.666 12 V HN 0.489 8.679 8.190 -0.000 0.000 0.456 13 E N 0.946 120.913 120.200 -0.389 0.000 2.110 13 E HA -0.067 4.284 4.350 0.002 0.000 0.193 13 E C 2.152 178.667 176.600 -0.142 0.000 0.988 13 E CA 1.883 58.085 56.400 -0.330 0.000 0.804 13 E CB -0.739 28.846 29.700 -0.192 0.000 0.745 13 E HN 0.744 9.104 8.360 -0.000 0.000 0.458 14 A N 0.083 122.833 122.820 -0.117 0.000 1.969 14 A HA -0.077 4.245 4.320 0.002 0.000 0.218 14 A C 2.296 179.832 177.584 -0.079 0.000 1.169 14 A CA 1.016 53.012 52.037 -0.068 0.000 0.635 14 A CB -0.559 18.402 19.000 -0.065 0.000 0.810 14 A HN 0.318 8.468 8.150 -0.000 0.000 0.445 15 L N -1.709 119.405 121.223 -0.181 0.000 2.093 15 L HA -0.172 4.169 4.340 0.002 0.000 0.208 15 L C 2.521 179.384 176.870 -0.013 0.000 1.085 15 L CA 1.019 55.704 54.840 -0.257 0.000 0.755 15 L CB -0.525 41.081 42.059 -0.756 0.000 0.904 15 L HN 0.408 8.638 8.230 -0.000 0.000 0.435 16 Y N 0.211 120.439 120.300 -0.120 0.000 2.081 16 Y HA -0.276 4.275 4.550 0.002 0.000 0.280 16 Y C 2.426 178.357 175.900 0.051 0.000 1.163 16 Y CA 1.256 59.402 58.100 0.076 0.000 1.135 16 Y CB -0.812 37.697 38.460 0.082 0.000 0.970 16 Y HN 0.095 8.375 8.280 -0.000 0.000 0.498 17 L N -1.704 119.628 121.223 0.183 0.000 2.131 17 L HA -0.131 4.210 4.340 0.002 0.000 0.206 17 L C 2.295 179.206 176.870 0.069 0.000 1.087 17 L CA 0.445 55.348 54.840 0.104 0.000 0.767 17 L CB -0.626 41.473 42.059 0.067 0.000 0.917 17 L HN -0.002 8.228 8.230 -0.000 0.000 0.441 18 V N -1.116 118.828 119.914 0.050 0.000 2.323 18 V HA -0.272 3.849 4.120 0.002 0.000 0.244 18 V C 2.435 178.561 176.094 0.053 0.000 1.041 18 V CA 1.710 64.030 62.300 0.034 0.000 1.025 18 V CB -0.254 31.573 31.823 0.007 0.000 0.656 18 V HN 0.538 8.728 8.190 -0.000 0.000 0.451 19 C N -0.546 118.803 119.300 0.082 0.000 2.475 19 C HA 0.353 4.814 4.460 0.002 0.000 0.279 19 C C 2.057 177.100 174.990 0.090 0.000 1.322 19 C CA 0.202 59.286 59.018 0.111 0.000 1.734 19 C CB -1.256 26.610 27.740 0.211 0.000 2.005 19 C HN 0.825 9.055 8.230 -0.000 0.000 0.495 20 G N 1.412 110.262 108.800 0.083 0.000 2.634 20 G HA2 -0.359 3.602 3.960 0.002 0.000 0.309 20 G HA3 -0.359 3.602 3.960 0.002 0.000 0.309 20 G C 0.619 175.528 174.900 0.015 0.000 1.265 20 G CA 0.801 45.928 45.100 0.044 0.000 0.998 20 G HN 0.567 8.857 8.290 -0.000 0.000 0.551 21 E N 0.705 120.906 120.200 0.002 0.000 2.265 21 E HA -0.083 4.268 4.350 0.002 0.000 0.196 21 E C 2.548 179.139 176.600 -0.014 0.000 0.996 21 E CA 1.079 57.469 56.400 -0.018 0.000 0.832 21 E CB -0.105 29.588 29.700 -0.011 0.000 0.756 21 E HN 0.549 8.909 8.360 -0.000 0.000 0.491 22 R N 0.807 121.315 120.500 0.013 0.000 2.096 22 R HA -0.015 4.326 4.340 0.002 0.000 0.235 22 R C 1.261 177.565 176.300 0.006 0.000 1.127 22 R CA 0.719 56.834 56.100 0.025 0.000 0.968 22 R CB -0.422 29.913 30.300 0.059 0.000 0.861 22 R HN 0.231 8.501 8.270 -0.000 0.000 0.440 23 G N 0.451 109.257 108.800 0.010 0.000 2.725 23 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 23 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 23 G C -0.603 174.338 174.900 0.069 0.000 1.357 23 G CA -0.195 44.847 45.100 -0.096 0.000 0.866 23 G HN 0.347 8.637 8.290 -0.000 0.000 0.548 24 F N -1.916 118.028 119.950 -0.009 0.000 2.588 24 F HA 0.685 5.214 4.527 0.003 0.000 0.318 24 F C 0.272 176.053 175.800 -0.031 0.000 1.155 24 F CA -1.645 56.320 58.000 -0.058 0.000 0.967 24 F CB 0.381 39.314 39.000 -0.113 0.000 1.236 24 F HN 0.983 9.283 8.300 -0.000 0.000 0.455 25 F N 0.000 120.040 119.950 0.150 0.000 2.286 25 F HA 0.000 4.528 4.527 0.002 0.000 0.279 25 F CA 0.000 58.046 58.000 0.076 0.000 1.383 25 F CB 0.000 39.037 39.000 0.061 0.000 1.145 25 F HN 0.000 8.300 8.300 -0.000 0.000 0.574