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 1dxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 N N 0.556 119.316 118.700 0.099 0.000 2.492 2 N HA 0.462 5.203 4.740 0.001 0.000 0.289 2 N C -0.444 175.106 175.510 0.067 0.000 1.133 2 N CA -0.643 52.445 53.050 0.065 0.000 0.961 2 N CB 1.251 39.771 38.487 0.055 0.000 1.186 2 N HN 0.764 nan 8.380 nan 0.000 0.493 3 E N 0.412 120.637 120.200 0.042 0.000 2.529 3 E HA -0.003 4.348 4.350 0.001 0.000 0.259 3 E C 0.807 177.431 176.600 0.040 0.000 0.966 3 E CA 0.847 57.268 56.400 0.035 0.000 0.937 3 E CB -0.001 29.713 29.700 0.023 0.000 0.923 3 E HN 0.811 nan 8.360 nan 0.000 0.468 4 G N 4.027 112.852 108.800 0.043 0.000 2.241 4 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 4 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 4 G C -0.075 174.853 174.900 0.046 0.000 0.998 4 G CA 0.151 45.273 45.100 0.036 0.000 0.621 4 G HN 0.650 nan 8.290 nan 0.000 0.519 5 D N 0.262 120.709 120.400 0.078 0.000 2.382 5 D HA 0.483 5.123 4.640 0.001 0.000 0.240 5 D C 0.429 176.794 176.300 0.109 0.000 1.146 5 D CA 0.208 54.257 54.000 0.082 0.000 0.897 5 D CB 1.774 42.683 40.800 0.182 0.000 1.197 5 D HN 0.198 nan 8.370 nan 0.000 0.432 6 V N 2.281 122.198 119.914 0.005 0.000 2.495 6 V HA 0.313 4.433 4.120 0.001 0.000 0.298 6 V C -0.880 175.165 176.094 -0.082 0.000 1.031 6 V CA -0.656 61.661 62.300 0.027 0.000 0.871 6 V CB 1.099 32.912 31.823 -0.016 0.000 0.988 6 V HN 0.384 nan 8.190 nan 0.000 0.432 7 Y N 2.970 123.270 120.300 -0.000 0.000 2.446 7 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 7 Y C 0.085 175.985 175.900 -0.000 0.000 0.984 7 Y CA -0.709 57.391 58.100 -0.000 0.000 1.058 7 Y CB 2.100 40.560 38.460 -0.000 0.000 1.220 7 Y HN 0.467 nan 8.280 nan 0.000 0.455 8 K N 2.326 122.792 120.400 0.111 0.000 2.270 8 K HA 0.548 4.869 4.320 0.001 0.000 0.255 8 K C -1.337 175.309 176.600 0.076 0.000 0.936 8 K CA -0.681 55.647 56.287 0.068 0.000 0.809 8 K CB 1.433 33.945 32.500 0.020 0.000 1.131 8 K HN 0.819 nan 8.250 nan 0.000 0.427 9 C N 5.010 124.345 119.300 0.057 0.000 2.373 9 C HA 0.259 4.720 4.460 0.001 0.000 0.354 9 C C 1.335 176.343 174.990 0.030 0.000 1.249 9 C CA -0.426 58.619 59.018 0.045 0.000 1.784 9 C CB -0.290 27.471 27.740 0.034 0.000 2.408 9 C HN 0.918 nan 8.230 nan 0.000 0.542 10 E N 3.319 123.535 120.200 0.027 0.000 2.204 10 E HA -0.105 4.246 4.350 0.001 0.000 0.194 10 E C 1.725 178.333 176.600 0.014 0.000 0.989 10 E CA 1.212 57.622 56.400 0.017 0.000 0.824 10 E CB 0.048 29.758 29.700 0.016 0.000 0.756 10 E HN 0.835 nan 8.360 nan 0.000 0.477 11 L N -0.100 121.132 121.223 0.015 0.000 2.127 11 L HA -0.047 4.293 4.340 0.001 0.000 0.203 11 L C 2.598 179.474 176.870 0.010 0.000 1.080 11 L CA 1.188 56.035 54.840 0.011 0.000 0.768 11 L CB -0.260 41.805 42.059 0.011 0.000 0.924 11 L HN 0.219 nan 8.230 nan 0.000 0.444 12 C N -2.107 117.200 119.300 0.012 0.000 3.038 12 C HA 0.582 5.043 4.460 0.001 0.000 0.279 12 C C 1.653 176.650 174.990 0.011 0.000 1.276 12 C CA -0.172 58.852 59.018 0.010 0.000 1.697 12 C CB -0.249 27.497 27.740 0.010 0.000 2.032 12 C HN 0.712 nan 8.230 nan 0.000 0.636 13 G N 0.934 109.742 108.800 0.013 0.000 2.159 13 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 13 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 13 G C -0.037 174.873 174.900 0.016 0.000 0.977 13 G CA 0.605 45.713 45.100 0.013 0.000 0.652 13 G HN 0.920 nan 8.290 nan 0.000 0.531 14 Q N 0.130 119.941 119.800 0.020 0.000 2.332 14 Q HA 0.508 4.849 4.340 0.001 0.000 0.263 14 Q C -0.233 175.787 176.000 0.032 0.000 0.979 14 Q CA -0.169 55.648 55.803 0.022 0.000 0.885 14 Q CB 0.937 29.687 28.738 0.020 0.000 1.218 14 Q HN 0.290 nan 8.270 nan 0.000 0.405 15 V N 5.403 125.336 119.914 0.032 0.000 2.540 15 V HA 0.533 4.653 4.120 0.001 0.000 0.302 15 V C -0.431 175.691 176.094 0.048 0.000 1.035 15 V CA -0.677 61.648 62.300 0.042 0.000 0.873 15 V CB 1.538 33.378 31.823 0.027 0.000 0.992 15 V HN 0.693 nan 8.190 nan 0.000 0.428 16 V N 1.692 121.650 119.914 0.073 0.000 3.001 16 V HA 0.736 4.856 4.120 0.001 0.000 0.314 16 V C -0.644 175.504 176.094 0.090 0.000 1.099 16 V CA -0.984 61.355 62.300 0.066 0.000 0.989 16 V CB 2.025 33.880 31.823 0.053 0.000 1.040 16 V HN 0.848 nan 8.190 nan 0.000 0.434 17 K N 2.085 122.525 120.400 0.067 0.000 2.221 17 K HA 0.668 4.989 4.320 0.001 0.000 0.258 17 K C -1.255 175.385 176.600 0.067 0.000 0.944 17 K CA -0.648 55.683 56.287 0.072 0.000 0.823 17 K CB 2.110 34.636 32.500 0.044 0.000 1.113 17 K HN 0.715 nan 8.250 nan 0.000 0.431 18 V N 6.808 126.774 119.914 0.087 0.000 2.427 18 V HA 0.061 4.181 4.120 0.001 0.000 0.268 18 V C 1.247 177.363 176.094 0.037 0.000 1.046 18 V CA -0.015 62.318 62.300 0.055 0.000 0.970 18 V CB 0.839 32.706 31.823 0.074 0.000 1.001 18 V HN 0.837 nan 8.190 nan 0.000 0.476 19 L N 2.848 124.084 121.223 0.021 0.000 2.357 19 L HA 0.311 4.651 4.340 0.001 0.000 0.211 19 L C 0.805 177.681 176.870 0.011 0.000 1.075 19 L CA 0.568 55.417 54.840 0.015 0.000 0.830 19 L CB 0.324 42.389 42.059 0.010 0.000 0.996 19 L HN 0.638 nan 8.230 nan 0.000 0.467 20 E N 0.691 120.895 120.200 0.006 0.000 2.260 20 E HA 0.151 4.501 4.350 0.001 0.000 0.266 20 E C -0.862 175.737 176.600 -0.001 0.000 0.887 20 E CA -0.558 55.844 56.400 0.002 0.000 0.777 20 E CB 1.262 30.961 29.700 -0.002 0.000 1.205 20 E HN 0.167 nan 8.360 nan 0.000 0.414 21 E N 2.404 122.605 120.200 0.002 0.000 2.383 21 E HA 0.571 4.922 4.350 0.001 0.000 0.264 21 E C 0.003 176.596 176.600 -0.011 0.000 1.050 21 E CA -0.631 55.768 56.400 -0.001 0.000 0.896 21 E CB 1.209 30.914 29.700 0.008 0.000 0.982 21 E HN 0.443 nan 8.360 nan 0.000 0.424 22 G N 0.195 108.982 108.800 -0.021 0.000 2.695 22 G HA2 0.477 4.438 3.960 0.001 0.000 0.290 22 G HA3 0.477 4.438 3.960 0.001 0.000 0.290 22 G C 0.036 174.918 174.900 -0.030 0.000 1.410 22 G CA -0.627 44.458 45.100 -0.025 0.000 0.844 22 G HN 0.531 nan 8.290 nan 0.000 0.478 23 G N -0.862 107.922 108.800 -0.026 0.000 3.088 23 G HA2 0.446 4.406 3.960 0.001 0.000 0.217 23 G HA3 0.446 4.406 3.960 0.001 0.000 0.217 23 G C 0.861 175.739 174.900 -0.037 0.000 1.159 23 G CA 0.648 45.733 45.100 -0.025 0.000 0.760 23 G HN 0.942 nan 8.290 nan 0.000 0.550 24 G N 0.024 108.796 108.800 -0.047 0.000 2.527 24 G HA2 0.402 4.362 3.960 0.001 0.000 0.248 24 G HA3 0.402 4.362 3.960 0.001 0.000 0.248 24 G C -0.191 174.662 174.900 -0.079 0.000 1.231 24 G CA -0.081 44.988 45.100 -0.052 0.000 0.838 24 G HN 0.061 nan 8.290 nan 0.000 0.570 25 T N 1.824 116.336 114.554 -0.069 0.000 2.780 25 T HA 0.294 4.645 4.350 0.001 0.000 0.294 25 T C 0.595 175.230 174.700 -0.107 0.000 0.949 25 T CA -0.141 61.905 62.100 -0.089 0.000 1.074 25 T CB 0.812 69.651 68.868 -0.048 0.000 0.910 25 T HN 0.245 nan 8.240 nan 0.000 0.501 26 L N 3.881 124.997 121.223 -0.179 0.000 2.360 26 L HA 0.423 4.764 4.340 0.001 0.000 0.276 26 L C -0.180 176.639 176.870 -0.084 0.000 1.121 26 L CA -0.480 54.263 54.840 -0.162 0.000 0.845 26 L CB 0.494 42.384 42.059 -0.281 0.000 1.143 26 L HN 0.332 nan 8.230 nan 0.000 0.452 27 V N 2.789 122.674 119.914 -0.049 0.000 2.680 27 V HA 0.506 4.627 4.120 0.001 0.000 0.309 27 V C -0.603 175.484 176.094 -0.011 0.000 1.052 27 V CA -0.588 61.700 62.300 -0.020 0.000 0.908 27 V CB 2.252 34.065 31.823 -0.017 0.000 1.001 27 V HN 0.905 nan 8.190 nan 0.000 0.431 28 C N 3.677 122.978 119.300 0.003 0.000 2.891 28 C HA 0.558 5.018 4.460 0.001 0.000 0.342 28 C C 0.676 175.672 174.990 0.009 0.000 1.126 28 C CA -0.359 58.662 59.018 0.006 0.000 1.322 28 C CB 0.138 27.886 27.740 0.013 0.000 1.763 28 C HN 1.202 nan 8.230 nan 0.000 0.491 29 C N 4.003 123.307 119.300 0.006 0.000 4.365 29 C HA -0.026 4.435 4.460 0.001 0.000 0.299 29 C C 1.612 176.605 174.990 0.006 0.000 1.409 29 C CA 1.770 60.792 59.018 0.006 0.000 2.007 29 C CB -2.418 25.327 27.740 0.009 0.000 1.264 29 C HN 2.583 nan 8.230 nan 0.000 0.777 30 G N 0.205 109.007 108.800 0.004 0.000 2.153 30 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 30 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 30 G C -0.279 174.624 174.900 0.006 0.000 0.994 30 G CA 1.171 46.273 45.100 0.003 0.000 0.698 30 G HN 1.164 nan 8.290 nan 0.000 0.521 31 E N -0.135 120.071 120.200 0.009 0.000 2.383 31 E HA 0.458 4.808 4.350 0.001 0.000 0.275 31 E C -1.358 175.253 176.600 0.018 0.000 0.918 31 E CA -1.012 55.396 56.400 0.013 0.000 0.764 31 E CB 1.153 30.863 29.700 0.016 0.000 1.252 31 E HN -0.028 nan 8.360 nan 0.000 0.449 32 D N 2.949 123.363 120.400 0.023 0.000 2.425 32 D HA 0.123 4.764 4.640 0.001 0.000 0.247 32 D C 0.133 176.471 176.300 0.063 0.000 1.147 32 D CA 0.569 54.589 54.000 0.033 0.000 0.879 32 D CB 0.552 41.374 40.800 0.037 0.000 1.179 32 D HN 0.376 nan 8.370 nan 0.000 0.456 33 M N 1.023 120.673 119.600 0.082 0.000 2.245 33 M HA 0.125 4.606 4.480 0.001 0.000 0.330 33 M C -0.194 176.272 176.300 0.277 0.000 1.098 33 M CA -0.206 55.190 55.300 0.160 0.000 1.172 33 M CB 0.801 33.503 32.600 0.170 0.000 1.467 33 M HN 0.005 nan 8.290 nan 0.000 0.454 34 V N 2.644 122.679 119.914 0.201 0.000 2.398 34 V HA 0.246 4.366 4.120 0.001 0.000 0.286 34 V C 0.092 176.093 176.094 -0.154 0.000 1.026 34 V CA -0.880 61.465 62.300 0.075 0.000 0.868 34 V CB 1.446 33.278 31.823 0.015 0.000 0.982 34 V HN 0.699 nan 8.190 nan 0.000 0.443 35 K N 4.196 124.340 120.400 -0.426 0.000 2.412 35 K HA 0.182 4.503 4.320 0.001 0.000 0.281 35 K C 0.067 176.424 176.600 -0.404 0.000 1.027 35 K CA -0.351 55.398 56.287 -0.897 0.000 0.989 35 K CB 0.527 32.601 32.500 -0.711 0.000 0.935 35 K HN 0.614 nan 8.250 nan 0.000 0.475 36 Q N 0.000 119.583 119.800 -0.361 0.000 2.315 36 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 36 Q CA 0.000 55.693 55.803 -0.184 0.000 1.022 36 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481