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 1g9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE LLAcLFGNGR cSSNRDccEL TPVcKRGScV SSGPGLVGGI LGGIL 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 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 1 L C 0.000 176.858 176.870 -0.019 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 1 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2 L N 5.011 126.221 121.223 -0.023 0.000 2.564 2 L HA 0.247 4.566 4.340 -0.036 0.000 0.259 2 L C -1.778 175.071 176.870 -0.035 0.000 1.101 2 L CA 1.397 56.218 54.840 -0.032 0.000 0.900 2 L CB 0.784 42.823 42.059 -0.034 0.000 1.110 2 L HN 0.048 8.266 8.230 -0.020 0.000 0.468 3 A N 4.459 127.258 122.820 -0.035 0.000 3.415 3 A HA 0.174 4.472 4.320 -0.038 0.000 0.244 3 A C -2.453 175.110 177.584 -0.036 0.000 0.988 3 A CA -0.049 51.968 52.037 -0.033 0.000 0.991 3 A CB 1.126 20.113 19.000 -0.020 0.000 1.240 3 A HN 0.333 8.463 8.150 -0.034 0.000 0.541 4 c N 0.563 119.127 118.600 -0.059 0.000 3.102 4 c HA 0.182 4.725 4.570 -0.046 0.000 0.386 4 c C -0.746 173.261 174.090 -0.138 0.000 1.065 4 c CA -0.684 55.608 56.329 -0.062 0.000 1.299 4 c CB -0.724 41.769 42.510 -0.029 0.000 1.660 4 c HN -0.040 8.145 8.230 -0.075 0.000 0.517 5 L N 4.354 125.438 121.223 -0.232 0.000 2.217 5 L HA -0.035 4.033 4.340 -0.453 0.000 0.211 5 L C 0.450 176.818 176.870 -0.837 0.000 1.107 5 L CA 2.276 56.781 54.840 -0.559 0.000 0.783 5 L CB 0.425 42.071 42.059 -0.689 0.000 0.919 5 L HN 0.886 9.016 8.230 -0.167 0.000 0.442 6 F N -3.187 116.763 119.950 -0.000 0.000 1.885 6 F HA 0.132 4.659 4.527 -0.000 0.000 0.228 6 F C 1.022 176.822 175.800 -0.000 0.000 1.217 6 F CA 0.471 58.471 58.000 -0.000 0.000 1.307 6 F CB 1.199 40.199 39.000 -0.000 0.000 1.822 6 F HN -0.829 7.400 8.300 -0.085 0.020 0.336 7 G N -1.161 107.775 108.800 0.227 0.000 2.149 7 G HA2 -0.461 3.555 3.960 0.093 0.000 0.235 7 G HA3 -0.461 3.549 3.960 0.083 0.000 0.235 7 G C 0.060 175.017 174.900 0.095 0.000 1.018 7 G CA 0.478 45.646 45.100 0.114 0.000 0.728 7 G HN 0.229 8.694 8.290 0.292 0.000 0.508 8 N N -0.894 117.869 118.700 0.105 0.000 2.322 8 N HA 0.012 4.779 4.740 0.046 0.000 0.194 8 N C 0.688 176.213 175.510 0.024 0.000 1.126 8 N CA -0.342 52.736 53.050 0.048 0.000 0.845 8 N CB -0.040 38.456 38.487 0.015 0.000 0.976 8 N HN -0.034 8.416 8.380 0.152 0.022 0.475 9 G N -2.499 106.320 108.800 0.032 0.000 2.205 9 G HA2 -0.477 3.497 3.960 0.023 0.000 0.261 9 G HA3 -0.477 3.490 3.960 0.012 0.000 0.261 9 G C -1.720 173.184 174.900 0.008 0.000 0.980 9 G CA 0.613 45.724 45.100 0.018 0.000 0.632 9 G HN 0.353 8.591 8.290 0.051 0.082 0.533 10 R N -2.675 117.824 120.500 -0.002 0.000 2.686 10 R HA 0.781 5.309 4.340 -0.012 -0.196 0.286 10 R C -1.736 174.550 176.300 -0.024 0.000 0.969 10 R CA -2.419 53.668 56.100 -0.022 0.000 0.898 10 R CB 2.962 33.233 30.300 -0.048 0.000 1.183 10 R HN -0.787 7.399 8.270 0.000 0.084 0.456 11 c N -0.609 117.983 118.600 -0.014 0.000 3.318 11 c HA 0.395 4.957 4.570 -0.014 0.000 0.322 11 c C -0.837 173.250 174.090 -0.005 0.000 1.398 11 c CA -1.516 54.815 56.329 0.002 0.000 1.339 11 c CB 3.160 45.696 42.510 0.042 0.000 1.668 11 c HN 0.106 8.196 8.230 -0.012 0.132 0.462 12 S N -0.286 115.417 115.700 0.006 0.000 2.514 12 S HA 0.061 4.528 4.470 -0.005 0.000 0.223 12 S C -0.732 173.877 174.600 0.016 0.000 1.046 12 S CA 1.288 59.490 58.200 0.003 0.000 0.914 12 S CB 0.391 63.591 63.200 -0.000 0.000 0.807 12 S HN 0.512 8.971 8.310 0.023 -0.135 0.497 13 S N -0.188 115.529 115.700 0.030 0.000 2.776 13 S HA 0.133 4.615 4.470 0.021 0.000 0.292 13 S C 0.298 174.919 174.600 0.035 0.000 1.187 13 S CA -1.287 56.930 58.200 0.029 0.000 0.834 13 S CB 2.455 65.673 63.200 0.030 0.000 1.199 13 S HN -0.585 7.854 8.310 0.041 -0.104 0.514 14 N N 1.218 119.935 118.700 0.029 0.000 2.188 14 N HA -0.289 4.468 4.740 0.028 0.000 0.184 14 N C 1.855 177.387 175.510 0.035 0.000 1.018 14 N CA 2.963 56.030 53.050 0.028 0.000 0.858 14 N CB -0.158 38.341 38.487 0.019 0.000 0.989 14 N HN 0.455 8.849 8.380 0.024 0.000 0.426 15 R N -3.383 117.139 120.500 0.037 0.000 2.285 15 R HA -0.240 4.115 4.340 0.025 0.000 0.213 15 R C -0.127 176.214 176.300 0.068 0.000 1.068 15 R CA 1.730 57.853 56.100 0.038 0.000 1.004 15 R CB -0.448 29.871 30.300 0.031 0.000 0.873 15 R HN -0.104 8.175 8.270 0.034 0.011 0.467 16 D N -1.935 118.526 120.400 0.101 0.000 2.319 16 D HA 0.115 4.922 4.640 0.277 0.000 0.230 16 D C -0.502 175.915 176.300 0.196 0.000 1.094 16 D CA 0.953 55.072 54.000 0.198 0.000 0.856 16 D CB 0.607 41.504 40.800 0.162 0.000 0.915 16 D HN -0.600 7.630 8.370 0.078 0.187 0.517 17 c N -3.123 115.542 118.600 0.108 0.000 2.857 17 c HA 0.295 4.935 4.570 0.116 0.000 0.397 17 c C -0.804 173.316 174.090 0.051 0.000 1.558 17 c CA -1.135 55.246 56.329 0.086 0.000 1.694 17 c CB 2.686 45.228 42.510 0.054 0.000 2.120 17 c HN -0.654 7.530 8.230 0.076 0.092 0.475 18 c N -0.938 117.683 118.600 0.036 0.000 2.803 18 c HA 0.120 4.687 4.570 -0.005 0.000 0.389 18 c C -0.031 174.063 174.090 0.007 0.000 1.433 18 c CA -0.344 55.991 56.329 0.011 0.000 1.714 18 c CB 2.898 45.416 42.510 0.014 0.000 2.106 18 c HN -0.061 8.194 8.230 0.041 0.000 0.480 19 E N 1.317 121.516 120.200 -0.001 0.000 2.051 19 E HA -0.356 3.994 4.350 -0.001 0.000 0.192 19 E C 1.485 178.087 176.600 0.004 0.000 0.991 19 E CA 2.651 59.050 56.400 -0.001 0.000 0.799 19 E CB 0.075 29.773 29.700 -0.005 0.000 0.748 19 E HN 0.253 8.516 8.360 -0.006 0.094 0.449 20 L N -4.657 116.569 121.223 0.006 0.000 2.261 20 L HA -0.209 4.134 4.340 0.005 0.000 0.216 20 L C -0.745 176.131 176.870 0.010 0.000 1.114 20 L CA 1.234 56.078 54.840 0.007 0.000 0.777 20 L CB 0.748 42.812 42.059 0.009 0.000 0.910 20 L HN -0.005 8.227 8.230 0.005 0.000 0.440 21 T N -8.023 106.539 114.554 0.013 0.000 3.141 21 T HA 0.516 4.922 4.350 0.013 -0.048 0.377 21 T C -2.136 172.574 174.700 0.017 0.000 1.258 21 T CA -3.694 58.416 62.100 0.016 0.000 1.263 21 T CB 0.904 69.785 68.868 0.021 0.000 1.066 21 T HN -0.710 7.379 8.240 0.014 0.160 0.546 22 P HA 0.113 4.540 4.420 0.012 0.000 0.249 22 P C -1.554 175.754 177.300 0.013 0.000 1.241 22 P CA -0.045 63.061 63.100 0.012 0.000 0.781 22 P CB 0.467 32.172 31.700 0.008 0.000 1.088 23 V N -0.268 119.655 119.914 0.015 0.000 2.823 23 V HA 0.218 4.346 4.120 0.014 0.000 0.312 23 V C -2.663 173.441 176.094 0.018 0.000 1.072 23 V CA -2.057 60.252 62.300 0.014 0.000 0.937 23 V CB 2.963 34.792 31.823 0.011 0.000 1.013 23 V HN -0.638 7.472 8.190 0.015 0.089 0.430 24 c N 7.929 126.540 118.600 0.018 0.000 2.362 24 c HA 0.789 5.569 4.570 0.020 -0.198 0.309 24 c C -1.202 172.895 174.090 0.013 0.000 1.110 24 c CA -2.123 54.217 56.329 0.019 0.000 1.485 24 c CB -0.813 41.712 42.510 0.024 0.000 1.949 24 c HN -0.009 8.434 8.230 0.016 -0.203 0.419 25 K N 6.007 126.413 120.400 0.010 0.000 2.371 25 K HA 0.370 4.694 4.320 0.006 0.000 0.251 25 K C 0.026 176.629 176.600 0.004 0.000 0.934 25 K CA -1.358 54.933 56.287 0.007 0.000 0.798 25 K CB 2.495 34.998 32.500 0.006 0.000 1.204 25 K HN 0.240 8.497 8.250 0.011 0.000 0.427 26 R N 1.859 122.360 120.500 0.002 0.000 3.525 26 R HA -0.337 4.003 4.340 -0.001 0.000 0.276 26 R C -0.359 175.940 176.300 -0.002 0.000 1.116 26 R CA 0.152 56.252 56.100 0.000 0.000 0.745 26 R CB -1.772 28.528 30.300 0.000 0.000 1.185 26 R HN 0.853 9.125 8.270 0.003 0.000 0.454 27 G N -5.119 103.680 108.800 -0.002 0.000 2.258 27 G HA2 -0.383 3.753 3.960 -0.005 0.000 0.274 27 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.274 27 G C -0.433 174.464 174.900 -0.005 0.000 1.021 27 G CA 0.132 45.229 45.100 -0.006 0.000 0.798 27 G HN 0.405 8.681 8.290 0.000 0.014 0.507 28 S N -1.797 113.904 115.700 0.002 0.000 2.651 28 S HA 0.498 5.144 4.470 0.003 -0.175 0.279 28 S C -1.591 173.017 174.600 0.013 0.000 1.148 28 S CA -1.275 56.928 58.200 0.005 0.000 0.837 28 S CB 3.961 67.163 63.200 0.003 0.000 1.138 28 S HN -0.531 7.636 8.310 0.004 0.146 0.478 29 c N 1.086 119.697 118.600 0.018 0.000 2.355 29 c HA 0.944 5.732 4.570 0.024 -0.204 0.332 29 c C -0.167 173.934 174.090 0.018 0.000 1.255 29 c CA -0.593 55.751 56.329 0.024 0.000 1.792 29 c CB 0.198 42.730 42.510 0.036 0.000 2.300 29 c HN -0.073 8.076 8.230 0.017 0.092 0.515 30 V N 0.443 120.367 119.914 0.016 0.000 3.096 30 V HA 0.503 4.630 4.120 0.013 0.000 0.310 30 V C -2.834 173.267 176.094 0.012 0.000 1.438 30 V CA -2.623 59.684 62.300 0.012 0.000 1.042 30 V CB 3.329 35.158 31.823 0.010 0.000 1.069 30 V HN 0.479 8.680 8.190 0.017 0.000 0.470 31 S N -1.714 113.992 115.700 0.009 0.000 2.474 31 S HA 0.303 4.778 4.470 0.008 0.000 0.276 31 S C 0.700 175.304 174.600 0.007 0.000 1.227 31 S CA -0.466 57.739 58.200 0.008 0.000 1.050 31 S CB 0.687 63.891 63.200 0.006 0.000 0.939 31 S HN -0.108 8.207 8.310 0.008 0.000 0.490 32 S N 6.497 122.201 115.700 0.007 0.000 2.343 32 S HA -0.258 4.216 4.470 0.007 0.000 0.219 32 S C 0.806 175.409 174.600 0.005 0.000 1.033 32 S CA 0.830 59.034 58.200 0.006 0.000 1.014 32 S CB 0.204 63.407 63.200 0.006 0.000 0.915 32 S HN 0.450 8.764 8.310 0.008 0.000 0.435 33 G N 2.819 111.621 108.800 0.004 0.000 2.553 33 G HA2 -0.240 3.722 3.960 0.003 0.000 0.242 33 G HA3 -0.240 3.722 3.960 0.004 0.000 0.242 33 G C -2.181 172.721 174.900 0.003 0.000 1.277 33 G CA -0.825 44.277 45.100 0.004 0.000 0.910 33 G HN -0.348 7.945 8.290 0.005 0.000 0.576 34 P HA 0.201 4.622 4.420 0.002 0.000 0.284 34 P C -0.305 176.997 177.300 0.003 0.000 1.292 34 P CA -0.725 62.376 63.100 0.002 0.000 0.800 34 P CB 0.937 32.638 31.700 0.002 0.000 1.188 35 G N -1.085 107.716 108.800 0.002 0.000 2.813 35 G HA2 -0.133 3.829 3.960 0.003 0.000 0.208 35 G HA3 -0.133 3.828 3.960 0.002 0.000 0.208 35 G C -0.599 174.303 174.900 0.002 0.000 1.395 35 G CA 0.347 45.449 45.100 0.002 0.000 0.849 35 G HN -0.084 8.207 8.290 0.002 0.000 0.617 36 L N -1.076 120.148 121.223 0.002 0.000 2.376 36 L HA 0.239 4.580 4.340 0.002 0.000 0.258 36 L C -1.045 175.826 176.870 0.002 0.000 1.013 36 L CA -0.854 53.987 54.840 0.002 0.000 0.822 36 L CB 2.114 44.174 42.059 0.002 0.000 1.388 36 L HN -0.439 7.792 8.230 0.002 0.000 0.413 37 V N 0.212 120.127 119.914 0.002 0.000 3.566 37 V HA -0.030 4.090 4.120 0.001 0.000 0.301 37 V C 1.135 177.230 176.094 0.001 0.000 1.105 37 V CA 0.283 62.584 62.300 0.001 0.000 1.142 37 V CB -0.024 31.800 31.823 0.001 0.000 1.107 37 V HN 0.276 8.467 8.190 0.002 0.000 0.481 38 G N -0.203 108.597 108.800 0.001 0.000 5.431 38 G HA2 -0.336 3.624 3.960 0.001 0.000 0.322 38 G HA3 -0.336 3.624 3.960 0.001 0.000 0.322 38 G C -0.913 173.988 174.900 0.001 0.000 1.370 38 G CA 0.268 45.369 45.100 0.001 0.000 0.963 38 G HN 0.572 8.863 8.290 0.001 0.000 0.797 39 G N -0.905 107.895 108.800 0.001 0.000 3.055 39 G HA2 -0.198 3.763 3.960 0.001 0.000 0.685 39 G HA3 -0.198 3.762 3.960 0.001 0.000 0.685 39 G C -0.443 174.457 174.900 0.001 0.000 1.212 39 G CA -0.614 44.486 45.100 0.001 0.000 0.822 39 G HN -0.320 7.940 8.290 0.001 0.031 0.610 40 I N 1.585 122.155 120.570 0.001 0.000 2.676 40 I HA -0.142 4.029 4.170 0.001 0.000 0.259 40 I C 0.392 176.509 176.117 0.001 0.000 1.194 40 I CA 1.192 62.492 61.300 0.001 0.000 1.473 40 I CB 0.291 38.292 38.000 0.001 0.000 1.096 40 I HN 0.198 8.409 8.210 0.001 0.000 0.443 41 L N 1.050 122.274 121.223 0.001 0.000 2.337 41 L HA 0.117 4.457 4.340 0.001 0.000 0.269 41 L C -0.277 176.594 176.870 0.001 0.000 1.018 41 L CA -0.266 54.574 54.840 0.001 0.000 0.876 41 L CB -0.321 41.739 42.059 0.001 0.000 1.236 41 L HN -0.500 7.701 8.230 0.001 0.029 0.436 42 G N 3.061 111.862 108.800 0.001 0.000 3.429 42 G HA2 -0.217 3.743 3.960 0.001 0.000 0.605 42 G HA3 -0.217 3.743 3.960 0.001 0.000 0.605 42 G C -0.123 174.778 174.900 0.001 0.000 0.973 42 G CA -0.553 44.547 45.100 0.001 0.000 0.774 42 G HN 0.155 8.445 8.290 0.001 0.000 0.422 43 G N 0.261 109.062 108.800 0.001 0.000 3.518 43 G HA2 0.141 4.350 3.960 0.001 0.000 0.273 43 G HA3 0.141 4.101 3.960 0.001 0.000 0.273 43 G C -0.669 174.231 174.900 0.001 0.000 1.199 43 G CA -0.414 44.686 45.100 0.001 0.000 0.899 43 G HN 0.089 8.379 8.290 0.001 0.000 0.533 44 I N -0.744 119.826 120.570 0.001 0.000 2.647 44 I HA 0.125 4.295 4.170 0.001 0.000 0.295 44 I C -0.867 175.251 176.117 0.001 0.000 1.078 44 I CA -0.875 60.425 61.300 0.001 0.000 1.048 44 I CB 1.981 39.981 38.000 0.001 0.000 1.239 44 I HN -0.759 7.353 8.210 0.001 0.098 0.421 45 L N 0.000 121.223 121.223 0.001 0.000 2.949 45 L HA 0.000 4.340 4.340 0.001 0.000 0.249 45 L CA 0.000 54.840 54.840 0.001 0.000 0.813 45 L CB 0.000 42.059 42.059 0.001 0.000 0.961 45 L HN 0.000 8.230 8.230 0.001 0.000 0.502