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 3plx_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMNITLLKSK IHRASVTEAR LDYIG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 0.001 0.000 1.274 0 A CA 0.000 52.037 52.037 0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 0.001 0.000 0.831 1 M N 1.828 121.428 119.600 0.001 0.000 2.268 1 M HA 0.176 4.656 4.480 0.001 0.000 0.349 1 M C -0.669 175.631 176.300 0.001 0.000 1.485 1 M CA 0.291 55.591 55.300 0.001 0.000 1.094 1 M CB -0.273 32.328 32.600 0.001 0.000 1.843 1 M HN 0.677 nan 8.290 nan 0.000 0.460 2 N N 5.571 124.271 118.700 0.001 0.000 2.405 2 N HA 0.640 5.380 4.740 0.001 0.000 0.299 2 N C -0.853 174.657 175.510 0.001 0.000 1.075 2 N CA -0.456 52.595 53.050 0.001 0.000 0.884 2 N CB 1.307 39.795 38.487 0.001 0.000 1.194 2 N HN 0.691 nan 8.380 nan 0.000 0.491 3 I N -2.474 118.097 120.570 0.001 0.000 2.957 3 I HA 0.664 4.834 4.170 0.001 0.000 0.310 3 I C -0.591 175.527 176.117 0.001 0.000 1.063 3 I CA -0.687 60.613 61.300 0.001 0.000 1.033 3 I CB 2.280 40.281 38.000 0.001 0.000 1.230 3 I HN 0.123 nan 8.210 nan 0.000 0.447 4 T N 4.854 119.409 114.554 0.001 0.000 2.770 4 T HA 0.629 4.979 4.350 0.001 0.000 0.283 4 T C -0.267 174.434 174.700 0.002 0.000 0.988 4 T CA -0.421 61.680 62.100 0.002 0.000 0.957 4 T CB 1.081 69.950 68.868 0.002 0.000 0.930 4 T HN 0.360 nan 8.240 nan 0.000 0.443 5 L N 2.649 123.873 121.223 0.002 0.000 2.319 5 L HA 0.585 4.925 4.340 0.001 0.000 0.267 5 L C -0.091 176.780 176.870 0.002 0.000 1.011 5 L CA -1.448 53.392 54.840 0.001 0.000 0.818 5 L CB 1.476 43.536 42.059 0.000 0.000 1.316 5 L HN 0.449 nan 8.230 nan 0.000 0.432 6 L N 2.075 123.300 121.223 0.003 0.000 2.559 6 L HA -0.047 4.293 4.340 0.001 0.000 0.274 6 L C 1.110 177.982 176.870 0.003 0.000 1.205 6 L CA 0.964 55.806 54.840 0.004 0.000 0.907 6 L CB 0.134 42.196 42.059 0.004 0.000 1.153 6 L HN 0.635 nan 8.230 nan 0.000 0.490 7 K N 2.050 122.453 120.400 0.004 0.000 2.141 7 K HA 0.154 4.474 4.320 0.001 0.000 0.202 7 K C -0.023 176.579 176.600 0.004 0.000 1.045 7 K CA 0.821 57.110 56.287 0.003 0.000 0.971 7 K CB 0.311 32.813 32.500 0.003 0.000 0.795 7 K HN 0.866 nan 8.250 nan 0.000 0.459 8 S N -0.260 115.444 115.700 0.006 0.000 2.587 8 S HA 0.410 4.880 4.470 0.001 0.000 0.269 8 S C -1.732 172.876 174.600 0.014 0.000 1.154 8 S CA -1.124 57.081 58.200 0.008 0.000 0.824 8 S CB 1.794 64.998 63.200 0.007 0.000 1.118 8 S HN 0.277 nan 8.310 nan 0.000 0.462 9 K N 0.251 120.663 120.400 0.020 0.000 2.532 9 K HA 0.725 5.045 4.320 0.001 0.000 0.265 9 K C -1.792 174.836 176.600 0.046 0.000 0.948 9 K CA -1.054 55.255 56.287 0.036 0.000 0.842 9 K CB 1.536 34.068 32.500 0.053 0.000 1.392 9 K HN 0.644 nan 8.250 nan 0.000 0.436 10 I N 2.459 123.059 120.570 0.050 0.000 2.339 10 I HA 0.210 4.381 4.170 0.001 0.000 0.290 10 I C -0.814 175.353 176.117 0.083 0.000 0.994 10 I CA -0.922 60.410 61.300 0.054 0.000 1.191 10 I CB 1.206 39.220 38.000 0.023 0.000 1.343 10 I HN 0.659 nan 8.210 nan 0.000 0.458 11 H N 6.620 125.687 119.070 -0.005 0.000 2.519 11 H HA 0.410 4.967 4.556 0.000 0.000 0.316 11 H C -0.207 175.118 175.328 -0.006 0.000 1.065 11 H CA -0.384 55.661 56.048 -0.005 0.000 1.264 11 H CB 0.499 30.258 29.762 -0.004 0.000 1.413 11 H HN 0.446 nan 8.280 nan 0.000 0.465 12 R N 2.229 122.507 120.500 -0.371 0.000 3.267 12 R HA -0.171 4.169 4.340 0.001 0.000 0.254 12 R C -0.523 175.711 176.300 -0.111 0.000 0.993 12 R CA 0.465 56.400 56.100 -0.275 0.000 0.670 12 R CB -1.762 28.345 30.300 -0.323 0.000 1.125 12 R HN 0.618 nan 8.270 nan 0.000 0.434 13 A N 0.584 123.358 122.820 -0.077 0.000 2.366 13 A HA 0.492 4.812 4.320 0.001 0.000 0.249 13 A C 0.449 178.005 177.584 -0.048 0.000 1.084 13 A CA -0.096 51.914 52.037 -0.045 0.000 0.794 13 A CB 0.744 19.724 19.000 -0.032 0.000 1.034 13 A HN 0.264 nan 8.150 nan 0.000 0.491 14 S N 0.263 115.942 115.700 -0.035 0.000 2.457 14 S HA 0.383 4.853 4.470 0.001 0.000 0.289 14 S C -0.068 174.513 174.600 -0.031 0.000 1.163 14 S CA -0.593 57.587 58.200 -0.033 0.000 1.078 14 S CB 1.199 64.383 63.200 -0.026 0.000 0.987 14 S HN 0.548 nan 8.310 nan 0.000 0.482 15 V N 4.062 123.956 119.914 -0.032 0.000 2.540 15 V HA 0.043 4.163 4.120 0.001 0.000 0.297 15 V C 1.677 177.754 176.094 -0.028 0.000 1.024 15 V CA 0.672 62.953 62.300 -0.032 0.000 1.105 15 V CB 0.431 32.235 31.823 -0.032 0.000 0.938 15 V HN 1.136 nan 8.190 nan 0.000 0.482 16 T N 0.893 115.430 114.554 -0.030 0.000 3.014 16 T HA 0.250 4.601 4.350 0.001 0.000 0.250 16 T C 0.357 175.042 174.700 -0.025 0.000 1.060 16 T CA 0.215 62.300 62.100 -0.025 0.000 1.040 16 T CB 0.434 69.288 68.868 -0.024 0.000 0.971 16 T HN 0.691 nan 8.240 nan 0.000 0.497 17 E N -0.430 119.750 120.200 -0.032 0.000 2.388 17 E HA 0.578 4.928 4.350 0.001 0.000 0.280 17 E C -2.218 174.359 176.600 -0.039 0.000 1.019 17 E CA -0.974 55.407 56.400 -0.032 0.000 0.806 17 E CB 1.889 31.569 29.700 -0.034 0.000 1.246 17 E HN 0.231 nan 8.360 nan 0.000 0.443 18 A N 3.562 126.364 122.820 -0.030 0.000 2.457 18 A HA 0.537 4.857 4.320 0.001 0.000 0.283 18 A C -0.989 176.584 177.584 -0.017 0.000 1.166 18 A CA -0.543 51.476 52.037 -0.030 0.000 0.740 18 A CB 0.921 19.909 19.000 -0.021 0.000 1.181 18 A HN 0.476 nan 8.150 nan 0.000 0.446 19 R N 3.193 123.679 120.500 -0.023 0.000 2.287 19 R HA 0.373 4.713 4.340 0.001 0.000 0.316 19 R C 0.515 176.843 176.300 0.047 0.000 1.050 19 R CA -0.598 55.512 56.100 0.016 0.000 0.983 19 R CB 0.490 30.799 30.300 0.014 0.000 1.140 19 R HN 0.772 nan 8.270 nan 0.000 0.528 20 L N 3.214 124.463 121.223 0.043 0.000 2.017 20 L HA -0.133 4.207 4.340 0.001 0.000 0.208 20 L C 1.336 178.250 176.870 0.074 0.000 1.073 20 L CA 2.096 56.964 54.840 0.046 0.000 0.745 20 L CB -0.015 42.062 42.059 0.030 0.000 0.894 20 L HN 0.691 nan 8.230 nan 0.000 0.432 21 D N -2.098 118.348 120.400 0.078 0.000 2.319 21 D HA -0.146 4.495 4.640 0.001 0.000 0.230 21 D C 0.529 176.885 176.300 0.093 0.000 1.094 21 D CA -0.513 53.527 54.000 0.067 0.000 0.856 21 D CB -1.055 39.769 40.800 0.040 0.000 0.915 21 D HN 0.335 nan 8.370 nan 0.000 0.517 22 Y N 1.444 121.744 120.300 -0.001 0.000 2.881 22 Y HA 0.050 4.600 4.550 0.000 0.000 0.335 22 Y C 0.036 175.935 175.900 -0.001 0.000 1.263 22 Y CA -0.103 57.996 58.100 -0.001 0.000 1.572 22 Y CB 0.304 38.763 38.460 -0.001 0.000 1.237 22 Y HN -0.028 nan 8.280 nan 0.000 0.568 23 I N 7.155 127.387 120.570 -0.564 0.000 2.371 23 I HA 0.551 4.722 4.170 0.001 0.000 0.282 23 I C 0.517 176.215 176.117 -0.699 0.000 1.031 23 I CA -0.064 60.966 61.300 -0.451 0.000 1.180 23 I CB 0.154 38.006 38.000 -0.248 0.000 1.336 23 I HN 0.785 nan 8.210 nan 0.000 0.467 24 G N 0.000 108.492 108.800 -0.514 0.000 0.000 24 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 24 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 24 G CA 0.000 44.907 45.100 -0.322 0.000 0.000 24 G HN 0.000 nan 8.290 nan 0.000 0.000