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 2ely_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPFKCVECGK GFSRRSALNV HHKLHTGEKP SGPSSG 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 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.134 115.565 115.700 -0.001 0.000 2.571 2 S HA 0.425 4.894 4.470 -0.002 0.000 0.284 2 S C -1.070 173.529 174.600 -0.001 0.000 1.128 2 S CA 0.292 58.491 58.200 -0.001 0.000 0.970 2 S CB 1.311 64.510 63.200 -0.002 0.000 1.039 2 S HN -0.023 8.286 8.310 -0.001 0.000 0.485 3 S N 2.039 117.738 115.700 -0.002 0.000 2.556 3 S HA 0.103 4.572 4.470 -0.002 0.000 0.280 3 S C -0.754 173.845 174.600 -0.002 0.000 1.141 3 S CA 0.436 58.635 58.200 -0.002 0.000 0.883 3 S CB 1.106 64.305 63.200 -0.001 0.000 1.103 3 S HN 0.053 8.362 8.310 -0.002 0.000 0.453 4 G N 1.402 110.200 108.800 -0.002 0.000 2.599 4 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.235 4 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.235 4 G C -1.515 173.383 174.900 -0.004 0.000 3.235 4 G CA -0.573 44.525 45.100 -0.003 0.000 0.824 4 G HN -0.117 8.172 8.290 -0.002 0.000 0.510 5 S N 1.353 117.051 115.700 -0.004 0.000 2.437 5 S HA 0.231 4.698 4.470 -0.005 0.000 0.304 5 S C 0.230 174.827 174.600 -0.005 0.000 1.167 5 S CA -0.004 58.194 58.200 -0.005 0.000 1.106 5 S CB -0.143 63.055 63.200 -0.004 0.000 1.099 5 S HN -0.117 8.192 8.310 -0.003 0.000 0.524 6 S N 8.563 124.259 115.700 -0.006 0.000 2.668 6 S HA 0.213 4.679 4.470 -0.006 0.000 0.244 6 S C 0.127 174.721 174.600 -0.009 0.000 1.140 6 S CA -0.315 57.881 58.200 -0.007 0.000 1.134 6 S CB 0.099 63.295 63.200 -0.006 0.000 0.954 6 S HN 0.261 8.566 8.310 -0.007 0.000 0.490 7 G N 3.040 111.834 108.800 -0.011 0.000 4.649 7 G HA2 0.188 4.139 3.960 -0.016 0.000 0.312 7 G HA3 0.188 4.138 3.960 -0.017 0.000 0.312 7 G C -0.990 173.901 174.900 -0.016 0.000 1.403 7 G CA 0.111 45.202 45.100 -0.015 0.000 1.248 7 G HN 0.163 8.447 8.290 -0.009 0.000 0.581 8 T N 0.704 115.250 114.554 -0.013 0.000 2.945 8 T HA 0.271 4.614 4.350 -0.012 0.000 0.286 8 T C 0.226 174.918 174.700 -0.013 0.000 1.025 8 T CA -1.273 60.820 62.100 -0.012 0.000 1.039 8 T CB 1.808 70.671 68.868 -0.008 0.000 1.068 8 T HN -0.657 7.576 8.240 -0.011 0.000 0.497 9 G N 2.819 111.612 108.800 -0.011 0.000 2.310 9 G HA2 0.105 4.061 3.960 -0.008 0.000 0.185 9 G HA3 0.105 4.058 3.960 -0.013 0.000 0.185 9 G C -0.987 173.911 174.900 -0.003 0.000 1.460 9 G CA 0.533 45.628 45.100 -0.009 0.000 0.660 9 G HN 0.084 8.368 8.290 -0.010 0.000 1.081 10 E N -1.752 118.446 120.200 -0.003 0.000 2.340 10 E HA -0.360 3.989 4.350 -0.002 0.000 0.240 10 E C -1.249 175.352 176.600 0.001 0.000 1.154 10 E CA 0.238 56.637 56.400 -0.002 0.000 0.717 10 E CB -0.918 28.778 29.700 -0.006 0.000 1.250 10 E HN 0.156 8.513 8.360 -0.005 0.000 0.386 11 K N -0.076 120.333 120.400 0.014 0.000 2.326 11 K HA 0.017 4.361 4.320 0.039 0.000 0.275 11 K C -0.397 176.213 176.600 0.017 0.000 1.018 11 K CA -1.113 55.198 56.287 0.040 0.000 0.962 11 K CB -0.063 32.483 32.500 0.075 0.000 0.953 11 K HN -0.270 7.987 8.250 0.012 0.000 0.475 12 P HA -0.024 4.295 4.420 -0.169 0.000 0.217 12 P C -0.771 176.364 177.300 -0.276 0.000 1.151 12 P CA 1.138 64.106 63.100 -0.220 0.000 0.828 12 P CB 0.389 31.851 31.700 -0.396 0.000 0.788 13 F N -0.563 119.445 119.950 0.096 0.000 2.404 13 F HA 0.089 4.666 4.527 0.083 0.000 0.345 13 F C -1.128 174.805 175.800 0.223 0.000 1.110 13 F CA -0.316 57.763 58.000 0.131 0.000 1.130 13 F CB 1.206 40.285 39.000 0.133 0.000 1.129 13 F HN -0.802 7.606 8.300 0.180 0.000 0.500 14 K N 2.875 123.497 120.400 0.369 0.000 2.498 14 K HA 0.343 5.108 4.320 0.428 -0.188 0.254 14 K C -1.674 175.147 176.600 0.368 0.000 0.933 14 K CA -1.731 54.763 56.287 0.345 0.000 0.806 14 K CB 4.144 36.758 32.500 0.190 0.000 1.301 14 K HN 0.045 8.482 8.250 0.312 0.000 0.432 15 C N 4.179 123.754 119.300 0.458 0.000 2.637 15 C HA -0.046 4.870 4.460 0.760 0.000 0.418 15 C C 1.493 176.629 174.990 0.243 0.000 1.319 15 C CA 0.099 59.425 59.018 0.514 0.000 1.949 15 C CB 0.423 28.536 27.740 0.621 0.000 2.639 15 C HN 0.354 8.944 8.230 0.469 -0.078 0.594 16 V N 7.529 127.529 119.914 0.143 0.000 3.646 16 V HA 0.081 4.224 4.120 0.039 0.000 0.277 16 V C 0.016 176.008 176.094 -0.170 0.000 1.274 16 V CA 1.181 63.477 62.300 -0.008 0.000 1.164 16 V CB -0.148 31.684 31.823 0.015 0.000 0.926 16 V HN 0.328 8.680 8.190 0.271 0.000 0.442 17 E N 0.125 120.133 120.200 -0.320 0.000 2.364 17 E HA 0.081 4.213 4.350 -0.362 0.000 0.203 17 E C -0.246 176.216 176.600 -0.229 0.000 0.888 17 E CA 1.415 57.501 56.400 -0.523 0.000 0.989 17 E CB 0.898 29.666 29.700 -1.552 0.000 0.985 17 E HN -0.020 8.097 8.360 -0.246 0.095 0.499 18 C N -4.956 114.326 119.300 -0.030 0.000 3.276 18 C HA 0.446 4.960 4.460 0.090 0.000 0.512 18 C C 0.248 175.305 174.990 0.110 0.000 1.376 18 C CA -0.624 58.469 59.018 0.125 0.000 2.319 18 C CB 1.903 29.821 27.740 0.295 0.000 3.330 18 C HN -0.086 8.141 8.230 -0.004 0.000 0.596 19 G N 1.605 110.489 108.800 0.140 0.000 2.131 19 G HA2 -0.387 3.815 3.960 0.136 0.000 0.201 19 G HA3 -0.387 3.623 3.960 0.085 0.000 0.201 19 G C -0.748 174.227 174.900 0.126 0.000 1.000 19 G CA -0.327 44.847 45.100 0.124 0.000 0.680 19 G HN -0.210 8.107 8.290 0.177 0.079 0.514 20 K N 0.170 120.667 120.400 0.162 0.000 2.168 20 K HA -0.219 4.073 4.320 -0.046 0.000 0.244 20 K C -0.667 175.936 176.600 0.006 0.000 1.065 20 K CA 1.040 57.335 56.287 0.014 0.000 0.808 20 K CB 0.906 33.335 32.500 -0.118 0.000 1.080 20 K HN -0.713 7.687 8.250 0.250 0.000 0.526 21 G N -2.290 106.370 108.800 -0.235 0.000 2.737 21 G HA2 0.376 4.592 3.960 0.096 0.000 0.290 21 G HA3 0.376 4.283 3.960 -0.088 0.000 0.290 21 G C -1.445 173.275 174.900 -0.299 0.000 1.482 21 G CA -0.513 44.519 45.100 -0.113 0.000 1.017 21 G HN -0.138 7.885 8.290 -0.446 0.000 0.529 22 F N 3.299 123.313 119.950 0.108 0.000 2.629 22 F HA 0.383 4.935 4.527 0.041 0.000 0.386 22 F C -0.530 175.384 175.800 0.190 0.000 1.135 22 F CA -1.784 56.276 58.000 0.099 0.000 1.116 22 F CB 3.278 42.306 39.000 0.046 0.000 1.426 22 F HN 0.589 9.065 8.300 0.490 0.118 0.501 23 S N -1.825 114.098 115.700 0.372 0.000 2.670 23 S HA 0.138 4.835 4.470 0.379 0.000 0.241 23 S C -0.952 173.855 174.600 0.346 0.000 1.077 23 S CA 0.427 58.827 58.200 0.332 0.000 0.899 23 S CB 1.442 64.744 63.200 0.169 0.000 0.835 23 S HN -0.006 8.507 8.310 0.338 0.000 0.481 24 R N -0.002 120.468 120.500 -0.049 0.000 2.902 24 R HA 0.239 4.454 4.340 -0.207 0.000 0.258 24 R C -0.674 174.757 176.300 -1.448 0.000 1.071 24 R CA -1.720 54.105 56.100 -0.458 0.000 1.024 24 R CB 1.909 32.082 30.300 -0.212 0.000 1.184 24 R HN -0.657 7.616 8.270 0.004 0.000 0.492 25 R N 0.391 120.092 120.500 -1.331 0.000 2.363 25 R HA -0.000 3.330 4.340 -1.683 0.000 0.236 25 R C -0.215 175.747 176.300 -0.563 0.000 0.966 25 R CA 0.873 56.293 56.100 -1.133 0.000 1.100 25 R CB 0.001 30.052 30.300 -0.415 0.000 1.125 25 R HN 0.399 8.236 8.270 -0.721 0.000 0.514 26 S N -1.586 113.822 115.700 -0.486 0.000 2.979 26 S HA -0.042 4.260 4.470 -0.279 0.000 0.243 26 S C 0.437 174.846 174.600 -0.318 0.000 1.036 26 S CA 1.310 59.324 58.200 -0.310 0.000 0.846 26 S CB 0.180 63.264 63.200 -0.194 0.000 0.806 26 S HN -0.400 7.472 8.310 -0.538 0.115 0.568 27 A N 2.286 124.937 122.820 -0.282 0.000 1.986 27 A HA -0.184 4.082 4.320 -0.089 0.000 0.220 27 A C 1.730 178.961 177.584 -0.589 0.000 1.171 27 A CA 2.751 54.676 52.037 -0.187 0.000 0.640 27 A CB -0.834 18.218 19.000 0.087 0.000 0.811 27 A HN 0.175 8.170 8.150 -0.257 0.000 0.451 28 L N -3.177 117.368 121.223 -1.130 0.000 2.179 28 L HA -0.256 2.160 4.340 -3.208 0.000 0.208 28 L C 1.366 177.733 176.870 -0.839 0.000 1.096 28 L CA 2.543 56.339 54.840 -1.739 0.000 0.779 28 L CB -0.143 41.144 42.059 -1.287 0.000 0.922 28 L HN -0.436 7.264 8.230 -0.842 0.024 0.443 29 N N -1.357 116.983 118.700 -0.600 0.000 2.244 29 N HA -0.285 4.091 4.740 -0.607 0.000 0.183 29 N C 2.299 177.682 175.510 -0.212 0.000 1.016 29 N CA 2.978 55.772 53.050 -0.427 0.000 0.866 29 N CB -0.325 37.986 38.487 -0.294 0.000 0.980 29 N HN -0.735 7.194 8.380 -0.571 0.108 0.430 30 V N 0.463 120.278 119.914 -0.164 0.000 2.379 30 V HA -0.365 3.734 4.120 -0.035 0.000 0.245 30 V C 0.895 177.018 176.094 0.048 0.000 1.044 30 V CA 3.439 65.714 62.300 -0.042 0.000 1.036 30 V CB 0.226 32.035 31.823 -0.023 0.000 0.664 30 V HN -0.202 7.830 8.190 -0.236 0.017 0.453 31 H N -1.086 117.981 119.070 -0.004 0.000 2.489 31 H HA -0.327 4.312 4.556 0.139 0.000 0.293 31 H C 1.841 177.323 175.328 0.257 0.000 1.066 31 H CA 2.886 59.029 56.048 0.158 0.000 1.305 31 H CB -0.027 29.948 29.762 0.354 0.000 1.386 31 H HN -0.619 7.683 8.280 0.036 0.000 0.551 32 H N -0.388 118.614 119.070 -0.113 0.000 2.321 32 H HA -0.246 4.276 4.556 -0.056 0.000 0.300 32 H C 2.116 177.405 175.328 -0.065 0.000 1.087 32 H CA 2.323 58.320 56.048 -0.085 0.000 1.319 32 H CB 0.132 29.867 29.762 -0.045 0.000 1.379 32 H HN -0.617 7.610 8.280 0.149 0.143 0.501 33 K N -2.444 117.998 120.400 0.069 0.000 2.173 33 K HA -0.338 4.001 4.320 0.030 0.000 0.207 33 K C 1.056 177.642 176.600 -0.023 0.000 1.046 33 K CA 2.700 58.999 56.287 0.020 0.000 0.929 33 K CB -0.801 31.706 32.500 0.011 0.000 0.720 33 K HN -0.475 7.823 8.250 0.081 0.000 0.453 34 L N -4.574 116.601 121.223 -0.081 0.000 2.079 34 L HA -0.375 3.914 4.340 -0.084 0.000 0.210 34 L C 1.190 177.949 176.870 -0.185 0.000 1.081 34 L CA 2.160 56.914 54.840 -0.143 0.000 0.752 34 L CB -0.325 41.611 42.059 -0.205 0.000 0.896 34 L HN -0.878 7.178 8.230 -0.086 0.122 0.433 35 H N -4.381 114.591 119.070 -0.163 0.000 2.261 35 H HA -0.107 4.385 4.556 -0.105 0.000 0.301 35 H C 1.553 176.827 175.328 -0.090 0.000 1.067 35 H CA 2.160 58.126 56.048 -0.137 0.000 1.297 35 H CB 0.781 30.421 29.762 -0.204 0.000 1.377 35 H HN -0.310 7.774 8.280 -0.111 0.129 0.492 36 T N 0.306 114.892 114.554 0.053 0.000 3.333 36 T HA -0.301 4.058 4.350 0.015 0.000 0.240 36 T C -0.427 174.276 174.700 0.004 0.000 0.961 36 T CA 1.283 63.393 62.100 0.016 0.000 1.215 36 T CB -1.772 67.100 68.868 0.008 0.000 1.031 36 T HN -0.618 7.657 8.240 0.059 0.000 0.709 37 G N 7.219 116.019 108.800 0.001 0.000 2.897 37 G HA2 0.016 3.973 3.960 -0.004 0.000 0.392 37 G HA3 0.016 3.971 3.960 -0.008 0.000 0.392 37 G C -2.592 172.300 174.900 -0.014 0.000 1.263 37 G CA -0.275 44.822 45.100 -0.006 0.000 1.185 37 G HN -0.363 7.913 8.290 0.007 0.018 0.573 38 E N 1.238 121.432 120.200 -0.010 0.000 2.433 38 E HA 0.154 4.493 4.350 -0.020 0.000 0.273 38 E C -0.503 176.092 176.600 -0.008 0.000 0.950 38 E CA -1.812 54.581 56.400 -0.013 0.000 0.796 38 E CB 2.759 32.453 29.700 -0.010 0.000 1.330 38 E HN -0.211 8.145 8.360 -0.005 0.000 0.455 39 K N 1.486 121.881 120.400 -0.008 0.000 2.584 39 K HA -0.075 4.241 4.320 -0.006 0.000 0.277 39 K C -1.021 175.577 176.600 -0.004 0.000 0.960 39 K CA -0.321 55.962 56.287 -0.006 0.000 0.975 39 K CB -0.556 31.941 32.500 -0.005 0.000 0.885 39 K HN 0.098 8.341 8.250 -0.011 0.000 0.515 40 P HA -0.036 4.383 4.420 -0.002 0.000 0.264 40 P C -1.282 176.017 177.300 -0.001 0.000 1.537 40 P CA 0.208 63.306 63.100 -0.002 0.000 1.189 40 P CB -1.093 30.607 31.700 -0.002 0.000 1.687 41 S N 3.786 119.486 115.700 -0.001 0.000 2.776 41 S HA 0.116 4.586 4.470 0.000 0.000 0.284 41 S C -0.692 173.909 174.600 0.001 0.000 1.160 41 S CA 0.736 58.936 58.200 0.000 0.000 1.051 41 S CB 0.771 63.971 63.200 0.000 0.000 1.037 41 S HN -0.203 8.106 8.310 -0.001 0.000 0.485 42 G N 5.093 113.894 108.800 0.001 0.000 2.894 42 G HA2 -0.184 3.777 3.960 0.001 0.000 0.263 42 G HA3 -0.184 3.777 3.960 0.002 0.000 0.263 42 G C -2.464 172.437 174.900 0.001 0.000 1.013 42 G CA -0.924 44.177 45.100 0.001 0.000 1.226 42 G HN 0.277 8.567 8.290 0.001 0.000 0.563 43 P HA 0.011 4.431 4.420 -0.000 0.000 0.267 43 P C -0.720 176.580 177.300 0.000 0.000 1.328 43 P CA -0.497 62.603 63.100 0.000 0.000 0.990 43 P CB 0.000 31.700 31.700 0.000 0.000 1.168 44 S N 4.871 120.571 115.700 0.000 0.000 3.530 44 S HA -0.026 4.444 4.470 -0.000 0.000 0.279 44 S C -0.040 174.560 174.600 -0.000 0.000 1.280 44 S CA -0.738 57.461 58.200 -0.000 0.000 0.946 44 S CB -0.199 63.001 63.200 -0.000 0.000 1.501 44 S HN -0.011 8.299 8.310 -0.000 0.000 0.498 45 S N 5.160 120.860 115.700 -0.000 0.000 2.563 45 S HA -0.052 4.418 4.470 -0.000 0.000 0.284 45 S C 0.407 175.007 174.600 -0.000 0.000 1.331 45 S CA 0.642 58.842 58.200 -0.000 0.000 1.047 45 S CB 0.707 63.906 63.200 -0.000 0.000 0.859 45 S HN -0.267 8.017 8.310 -0.000 0.026 0.514 46 G N 0.000 108.800 108.800 -0.000 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.290 8.290 -0.000 0.000 0.925