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 1dft_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPNCSCSTG GSCTCTSSCA CKNCKCTSCK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 2.224 122.624 120.400 -0.000 0.000 2.760 2 D HA -0.090 4.550 4.640 -0.000 0.000 0.244 2 D C -0.774 175.526 176.300 -0.000 0.000 1.123 2 D CA -0.060 53.940 54.000 -0.000 0.000 0.719 2 D CB 0.307 41.107 40.800 -0.000 0.000 1.045 2 D HN 0.071 8.441 8.370 -0.000 0.000 0.426 3 P HA -0.032 4.388 4.420 -0.000 0.000 0.226 3 P C -0.234 177.066 177.300 -0.000 0.000 1.153 3 P CA 0.388 63.488 63.100 -0.000 0.000 0.777 3 P CB 0.357 32.056 31.700 -0.000 0.000 0.794 4 N N -0.119 118.581 118.700 -0.000 0.000 2.025 4 N HA -0.213 4.527 4.740 -0.000 0.000 0.194 4 N C -0.262 175.248 175.510 -0.000 0.000 1.044 4 N CA 1.187 54.237 53.050 -0.000 0.000 0.851 4 N CB -0.120 38.367 38.487 -0.000 0.000 1.036 4 N HN 0.222 8.602 8.380 -0.000 0.000 0.422 5 C N -2.630 116.670 119.300 -0.000 0.000 3.236 5 C HA 0.252 4.712 4.460 -0.000 0.000 0.312 5 C C -1.097 173.893 174.990 -0.000 0.000 1.374 5 C CA -1.235 57.783 59.018 -0.000 0.000 1.455 5 C CB 2.247 29.987 27.740 -0.000 0.000 1.834 5 C HN -0.195 8.035 8.230 -0.000 0.000 0.460 6 S N 2.427 118.127 115.700 -0.000 0.000 2.474 6 S HA 0.284 4.754 4.470 -0.000 0.000 0.224 6 S C 0.255 174.855 174.600 -0.000 0.000 1.209 6 S CA -0.139 58.060 58.200 -0.000 0.000 1.212 6 S CB -0.918 62.282 63.200 -0.000 0.000 1.137 6 S HN 0.357 8.667 8.310 -0.000 0.000 0.446 7 C N 2.884 122.184 119.300 -0.000 0.000 2.437 7 C HA -0.207 4.253 4.460 -0.000 0.000 0.283 7 C C 0.481 175.471 174.990 -0.000 0.000 1.424 7 C CA 1.375 60.393 59.018 -0.000 0.000 1.782 7 C CB 0.346 28.086 27.740 -0.000 0.000 1.833 7 C HN 0.581 8.811 8.230 -0.000 0.000 0.532 8 S N -2.212 113.488 115.700 -0.000 0.000 4.124 8 S HA -0.055 4.415 4.470 -0.000 0.000 0.632 8 S C -0.352 174.248 174.600 -0.000 0.000 1.666 8 S CA 0.231 58.431 58.200 -0.000 0.000 2.920 8 S CB -0.847 62.353 63.200 -0.000 0.000 0.290 8 S HN -0.247 8.063 8.310 -0.000 0.000 0.884 9 T N 1.718 116.272 114.554 -0.000 0.000 3.491 9 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 9 T C 1.161 175.861 174.700 -0.000 0.000 0.905 9 T CA -0.052 62.048 62.100 -0.000 0.000 1.017 9 T CB 0.796 69.664 68.868 -0.000 0.000 1.202 9 T HN 0.189 8.429 8.240 -0.000 0.000 0.518 10 G N 3.613 112.413 108.800 -0.000 0.000 2.203 10 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.178 10 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.178 10 G C 0.850 175.750 174.900 -0.000 0.000 1.480 10 G CA 0.368 45.468 45.100 -0.000 0.000 0.966 10 G HN -0.135 8.155 8.290 -0.000 0.000 0.424 11 G N -0.293 108.507 108.800 -0.000 0.000 2.641 11 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.211 11 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.211 11 G C 0.509 175.409 174.900 -0.000 0.000 1.190 11 G CA -0.158 44.942 45.100 -0.000 0.000 0.842 11 G HN 0.026 8.316 8.290 -0.000 0.000 0.585 12 S N 0.519 116.219 115.700 -0.000 0.000 2.526 12 S HA 0.460 4.930 4.470 -0.000 0.000 0.293 12 S C 0.182 174.782 174.600 -0.000 0.000 1.092 12 S CA -1.055 57.145 58.200 -0.000 0.000 0.980 12 S CB 1.230 64.430 63.200 -0.000 0.000 1.048 12 S HN -0.235 8.075 8.310 -0.000 0.000 0.483 13 C N 3.804 123.104 119.300 -0.000 0.000 3.188 13 C HA 0.393 4.853 4.460 -0.000 0.000 0.315 13 C C 0.523 175.513 174.990 -0.000 0.000 1.285 13 C CA -0.684 58.334 59.018 -0.000 0.000 1.729 13 C CB 1.058 28.798 27.740 -0.000 0.000 2.257 13 C HN 0.434 8.664 8.230 -0.000 0.000 0.645 14 T N 1.308 115.862 114.554 -0.000 0.000 14.027 14 T HA -0.368 3.982 4.350 -0.000 0.000 0.419 14 T C -0.696 174.004 174.700 -0.000 0.000 1.442 14 T CA 1.319 63.419 62.100 -0.000 0.000 2.338 14 T CB -1.135 67.733 68.868 -0.000 0.000 2.765 14 T HN -0.011 8.229 8.240 -0.000 0.000 0.333 15 C N 3.146 122.446 119.300 -0.000 0.000 3.348 15 C HA -0.151 4.309 4.460 -0.000 0.000 0.289 15 C C 0.464 175.454 174.990 -0.000 0.000 1.167 15 C CA 0.230 59.248 59.018 -0.000 0.000 2.406 15 C CB -0.826 26.914 27.740 -0.000 0.000 1.487 15 C HN 0.329 8.559 8.230 -0.000 0.000 0.520 16 T N -0.614 113.940 114.554 -0.000 0.000 2.507 16 T HA 0.185 4.535 4.350 -0.000 0.000 0.180 16 T C 1.221 175.921 174.700 -0.000 0.000 0.681 16 T CA -0.116 61.984 62.100 -0.000 0.000 1.959 16 T CB 0.056 68.924 68.868 -0.000 0.000 2.896 16 T HN -0.147 8.093 8.240 -0.000 0.000 0.391 17 S N 1.726 117.426 115.700 -0.000 0.000 2.387 17 S HA -0.006 4.464 4.470 -0.000 0.000 0.226 17 S C -0.137 174.463 174.600 -0.000 0.000 1.026 17 S CA 1.621 59.822 58.200 -0.000 0.000 0.972 17 S CB 0.183 63.383 63.200 -0.000 0.000 0.814 17 S HN 0.079 8.389 8.310 -0.000 0.000 0.477 18 S N 0.615 116.315 115.700 -0.000 0.000 2.571 18 S HA 0.135 4.605 4.470 -0.000 0.000 0.284 18 S C -1.155 173.445 174.600 -0.000 0.000 1.128 18 S CA -0.683 57.517 58.200 -0.000 0.000 0.970 18 S CB 1.140 64.340 63.200 -0.000 0.000 1.039 18 S HN -0.152 8.158 8.310 -0.000 0.000 0.485 19 C N 5.882 125.182 119.300 -0.000 0.000 2.376 19 C HA 0.258 4.718 4.460 -0.000 0.000 0.335 19 C C -0.237 174.753 174.990 -0.000 0.000 1.229 19 C CA 0.330 59.347 59.018 -0.000 0.000 1.867 19 C CB 1.071 28.811 27.740 -0.000 0.000 2.319 19 C HN 0.488 8.718 8.230 -0.000 0.000 0.515 20 A N 6.767 129.587 122.820 -0.000 0.000 3.106 20 A HA 0.129 4.449 4.320 -0.000 0.000 0.306 20 A C -0.789 176.795 177.584 -0.000 0.000 1.192 20 A CA -0.311 51.726 52.037 -0.000 0.000 0.994 20 A CB -1.461 17.539 19.000 -0.000 0.000 1.107 20 A HN 0.270 8.420 8.150 -0.000 0.000 0.585 21 C N -1.650 117.650 119.300 -0.000 0.000 3.570 21 C HA 0.124 4.584 4.460 -0.000 0.000 0.117 21 C C 0.265 175.255 174.990 -0.000 0.000 2.588 21 C CA -0.175 58.843 59.018 -0.000 0.000 1.911 21 C CB 1.922 29.662 27.740 -0.000 0.000 3.282 21 C HN -0.085 8.145 8.230 -0.000 0.000 0.406 22 K N -0.100 120.300 120.400 -0.000 0.000 2.638 22 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 22 K C 0.269 176.869 176.600 -0.000 0.000 1.429 22 K CA 0.714 57.001 56.287 -0.000 0.000 0.957 22 K CB 0.350 32.850 32.500 -0.000 0.000 1.733 22 K HN 0.184 8.434 8.250 -0.000 0.000 0.474 23 N N -1.560 117.140 118.700 -0.000 0.000 3.013 23 N HA 0.027 4.767 4.740 -0.000 0.000 0.250 23 N C -1.746 173.764 175.510 -0.000 0.000 0.997 23 N CA 0.453 53.503 53.050 -0.000 0.000 1.052 23 N CB 2.073 40.560 38.487 -0.000 0.000 1.663 23 N HN 0.119 8.499 8.380 -0.000 0.000 0.641 24 C N -3.323 115.977 119.300 -0.000 0.000 0.168 24 C HA -0.244 4.355 4.460 -0.000 -0.139 0.017 24 C C -0.923 174.067 174.990 -0.000 0.000 0.171 24 C CA -0.265 58.753 59.018 -0.000 0.000 0.499 24 C CB 0.296 28.036 27.740 -0.000 0.000 3.212 24 C HN -0.130 8.100 8.230 -0.000 0.000 1.118 25 K N 3.231 123.631 120.400 -0.000 0.000 2.598 25 K HA 0.195 4.515 4.320 -0.000 0.000 0.226 25 K C -0.855 175.745 176.600 -0.000 0.000 1.156 25 K CA -0.281 56.006 56.287 -0.000 0.000 1.122 25 K CB -0.842 31.657 32.500 -0.000 0.000 1.739 25 K HN 0.332 8.582 8.250 -0.000 0.000 0.472 26 C N 1.910 121.210 119.300 -0.000 0.000 2.951 26 C HA 0.186 4.646 4.460 -0.000 0.000 0.079 26 C C 0.785 175.775 174.990 -0.000 0.000 2.346 26 C CA -0.482 58.536 59.018 -0.000 0.000 1.858 26 C CB 1.030 28.770 27.740 -0.000 0.000 2.913 26 C HN 0.506 8.736 8.230 -0.000 0.000 0.359 27 T N 0.518 115.072 114.554 -0.000 0.000 3.535 27 T HA -0.053 4.297 4.350 -0.000 0.000 0.223 27 T C 0.966 175.666 174.700 -0.000 0.000 0.933 27 T CA 1.133 63.233 62.100 -0.000 0.000 1.445 27 T CB -0.033 68.835 68.868 -0.000 0.000 1.286 27 T HN -0.249 7.991 8.240 -0.000 0.000 0.436 28 S N 0.883 116.583 115.700 -0.000 0.000 2.603 28 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 28 S C 1.175 175.775 174.600 -0.000 0.000 0.967 28 S CA 0.521 58.721 58.200 -0.000 0.000 0.920 28 S CB 0.313 63.513 63.200 -0.000 0.000 0.773 28 S HN 0.261 8.571 8.310 -0.000 0.000 0.529 29 C N 0.960 120.260 119.300 -0.000 0.000 2.541 29 C HA -0.038 4.422 4.460 -0.000 0.000 0.282 29 C C -0.122 174.868 174.990 -0.000 0.000 1.263 29 C CA 0.748 59.766 59.018 -0.000 0.000 1.709 29 C CB 0.225 27.965 27.740 -0.000 0.000 2.097 29 C HN -0.159 8.012 8.230 -0.000 0.059 0.480 30 K N 0.000 120.400 120.400 -0.000 0.000 2.780 30 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 30 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 30 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 30 K HN 0.000 8.250 8.250 -0.000 0.000 0.543