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 1cta_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSEEELANAF RIFDKNADGY IDIEELGEIL RATG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.500 32.500 0.001 0.000 1.064 2 S N 5.606 121.309 115.700 0.006 0.000 2.734 2 S HA -0.403 nan 4.470 nan 0.000 0.330 2 S C 1.180 175.780 174.600 -0.000 0.000 1.230 2 S CA 2.383 60.586 58.200 0.005 0.000 1.009 2 S CB 0.321 63.523 63.200 0.004 0.000 0.685 2 S HN 0.638 8.952 8.310 0.007 0.000 0.468 3 E N 0.363 120.561 120.200 -0.002 0.000 4.429 3 E HA -0.436 nan 4.350 nan 0.000 0.185 3 E C 1.256 177.847 176.600 -0.015 0.000 1.272 3 E CA 2.775 59.167 56.400 -0.013 0.000 2.340 3 E CB -1.411 28.279 29.700 -0.018 0.000 1.837 3 E HN 0.626 8.987 8.360 0.001 0.000 0.389 4 E N 0.010 120.204 120.200 -0.010 0.000 2.077 4 E HA -0.355 nan 4.350 nan 0.000 0.193 4 E C 1.566 178.168 176.600 0.004 0.000 0.989 4 E CA 2.674 59.071 56.400 -0.006 0.000 0.800 4 E CB 0.102 29.798 29.700 -0.006 0.000 0.746 4 E HN -0.354 7.954 8.360 -0.008 0.046 0.452 5 E N -0.070 120.135 120.200 0.008 0.000 2.049 5 E HA -0.338 nan 4.350 nan 0.000 0.198 5 E C 2.196 178.818 176.600 0.037 0.000 1.007 5 E CA 3.294 59.705 56.400 0.018 0.000 0.809 5 E CB -0.047 29.665 29.700 0.020 0.000 0.749 5 E HN 0.126 8.374 8.360 0.006 0.115 0.450 6 L N -1.393 119.853 121.223 0.039 0.000 2.012 6 L HA -0.328 nan 4.340 nan 0.000 0.210 6 L C 1.546 178.469 176.870 0.088 0.000 1.073 6 L CA 2.641 57.520 54.840 0.065 0.000 0.748 6 L CB -0.632 41.443 42.059 0.026 0.000 0.891 6 L HN -0.278 7.967 8.230 0.024 0.000 0.431 7 A N -1.410 121.429 122.820 0.031 0.000 1.892 7 A HA -0.498 nan 4.320 nan 0.000 0.218 7 A C 2.131 179.781 177.584 0.110 0.000 1.188 7 A CA 3.350 55.414 52.037 0.044 0.000 0.631 7 A CB -1.044 17.954 19.000 -0.003 0.000 0.822 7 A HN -0.026 8.123 8.150 -0.002 0.000 0.447 8 N N -1.307 117.425 118.700 0.054 0.000 2.058 8 N HA -0.384 nan 4.740 nan 0.000 0.191 8 N C 2.102 177.598 175.510 -0.022 0.000 1.037 8 N CA 3.442 56.500 53.050 0.014 0.000 0.848 8 N CB -0.042 38.438 38.487 -0.011 0.000 1.021 8 N HN -0.309 8.091 8.380 0.033 0.000 0.422 9 A N 0.396 123.220 122.820 0.007 0.000 1.908 9 A HA -0.298 nan 4.320 nan 0.000 0.218 9 A C 1.902 179.495 177.584 0.014 0.000 1.181 9 A CA 3.081 55.086 52.037 -0.053 0.000 0.627 9 A CB -0.832 18.262 19.000 0.157 0.000 0.818 9 A HN -0.011 8.165 8.150 0.044 0.000 0.445 10 F N -0.450 119.542 119.950 0.071 0.000 2.065 10 F HA -0.435 nan 4.527 nan 0.000 0.298 10 F C 1.759 177.597 175.800 0.064 0.000 1.112 10 F CA 3.929 62.009 58.000 0.133 0.000 1.212 10 F CB 0.212 39.259 39.000 0.078 0.000 0.975 10 F HN 0.176 8.687 8.300 0.353 0.000 0.476 11 R N -2.774 117.798 120.500 0.121 0.000 2.092 11 R HA -0.287 nan 4.340 nan 0.000 0.231 11 R C 2.113 178.342 176.300 -0.117 0.000 1.119 11 R CA 1.750 57.852 56.100 0.002 0.000 0.970 11 R CB -0.692 29.639 30.300 0.051 0.000 0.864 11 R HN -0.274 8.027 8.270 0.199 0.088 0.440 12 I N -2.345 118.078 120.570 -0.245 0.000 2.226 12 I HA -0.328 nan 4.170 nan 0.000 0.245 12 I C 1.444 177.355 176.117 -0.344 0.000 1.100 12 I CA 3.041 64.113 61.300 -0.379 0.000 1.374 12 I CB 0.080 37.732 38.000 -0.579 0.000 1.057 12 I HN -0.056 8.007 8.210 -0.245 0.000 0.413 13 F N -3.987 115.919 119.950 -0.073 0.000 2.219 13 F HA -0.077 nan 4.527 nan 0.000 0.294 13 F C 1.445 177.155 175.800 -0.150 0.000 1.086 13 F CA 0.087 58.025 58.000 -0.104 0.000 1.330 13 F CB 0.126 39.056 39.000 -0.117 0.000 1.047 13 F HN -0.722 7.288 8.300 -0.483 0.000 0.495 14 D N -0.279 120.076 120.400 -0.076 0.000 2.885 14 D HA 0.012 nan 4.640 nan 0.000 0.234 14 D C 0.503 176.758 176.300 -0.075 0.000 1.129 14 D CA -1.278 52.625 54.000 -0.163 0.000 0.991 14 D CB -1.877 38.689 40.800 -0.389 0.000 1.137 14 D HN 0.127 8.314 8.370 -0.128 0.105 0.459 15 K N 1.700 122.081 120.400 -0.032 0.000 2.020 15 K HA -0.345 nan 4.320 nan 0.000 0.212 15 K C 1.502 178.095 176.600 -0.012 0.000 1.050 15 K CA 2.691 58.968 56.287 -0.016 0.000 0.929 15 K CB -0.193 32.307 32.500 0.001 0.000 0.714 15 K HN -0.069 8.130 8.250 -0.010 0.045 0.443 16 N N -2.843 115.854 118.700 -0.005 0.000 2.567 16 N HA -0.105 nan 4.740 nan 0.000 0.195 16 N C 0.073 175.588 175.510 0.009 0.000 1.242 16 N CA 0.054 53.108 53.050 0.007 0.000 0.884 16 N CB -0.009 38.489 38.487 0.018 0.000 1.007 16 N HN -0.577 7.974 8.380 -0.004 -0.173 0.450 17 A N -0.017 122.799 122.820 -0.006 0.000 2.822 17 A HA -0.337 nan 4.320 nan 0.000 0.287 17 A C -0.229 177.349 177.584 -0.011 0.000 1.479 17 A CA 1.322 53.354 52.037 -0.009 0.000 0.779 17 A CB -1.436 17.562 19.000 -0.004 0.000 1.022 17 A HN -0.360 7.760 8.150 -0.019 0.019 0.532 18 D N -3.945 116.450 120.400 -0.009 0.000 2.369 18 D HA -0.021 nan 4.640 nan 0.000 0.211 18 D C 1.129 177.256 176.300 -0.288 0.000 1.077 18 D CA -0.595 53.390 54.000 -0.024 0.000 0.842 18 D CB 0.457 41.369 40.800 0.186 0.000 0.947 18 D HN -0.444 8.132 8.370 -0.003 -0.208 0.509 19 G N -1.778 106.922 108.800 -0.167 0.000 2.198 19 G HA2 -0.416 nan 3.960 nan 0.000 0.260 19 G HA3 -0.416 nan 3.960 nan 0.000 0.260 19 G C -1.328 173.543 174.900 -0.048 0.000 1.025 19 G CA 0.727 45.773 45.100 -0.090 0.000 0.769 19 G HN -0.140 8.127 8.290 -0.061 -0.014 0.507 20 Y N -2.973 117.406 120.300 0.131 0.000 2.715 20 Y HA 0.143 nan 4.550 nan 0.000 0.331 20 Y C -1.463 174.295 175.900 -0.237 0.000 1.197 20 Y CA -2.149 55.998 58.100 0.078 0.000 1.079 20 Y CB 3.031 41.530 38.460 0.065 0.000 1.298 20 Y HN -0.294 8.413 8.280 -0.006 -0.431 0.477 21 I N 0.709 121.308 120.570 0.048 0.000 2.509 21 I HA 0.222 nan 4.170 nan 0.000 0.293 21 I C -1.441 174.675 176.117 -0.002 0.000 1.020 21 I CA -1.347 59.923 61.300 -0.050 0.000 1.088 21 I CB 3.280 41.217 38.000 -0.105 0.000 1.267 21 I HN 0.066 8.390 8.210 0.191 0.000 0.430 22 D N 6.080 126.468 120.400 -0.019 0.000 2.506 22 D HA 0.344 nan 4.640 nan 0.000 0.254 22 D C 0.930 177.208 176.300 -0.038 0.000 1.089 22 D CA -1.014 52.970 54.000 -0.026 0.000 1.050 22 D CB 1.197 41.988 40.800 -0.016 0.000 1.221 22 D HN 0.348 9.066 8.370 -0.025 -0.363 0.589 23 I N 0.866 121.414 120.570 -0.036 0.000 2.185 23 I HA -0.456 nan 4.170 nan 0.000 0.246 23 I C 0.409 176.501 176.117 -0.042 0.000 1.088 23 I CA 3.098 64.375 61.300 -0.039 0.000 1.347 23 I CB 0.002 37.983 38.000 -0.031 0.000 1.041 23 I HN 0.216 8.407 8.210 -0.033 0.000 0.415 24 E N -1.659 118.523 120.200 -0.031 0.000 2.106 24 E HA -0.370 nan 4.350 nan 0.000 0.192 24 E C 2.366 178.944 176.600 -0.035 0.000 0.984 24 E CA 3.093 59.477 56.400 -0.027 0.000 0.806 24 E CB -1.533 28.160 29.700 -0.012 0.000 0.750 24 E HN 0.581 8.926 8.360 -0.025 0.000 0.458 25 E N 0.851 121.029 120.200 -0.037 0.000 2.072 25 E HA -0.265 nan 4.350 nan 0.000 0.191 25 E C 2.525 179.028 176.600 -0.162 0.000 0.985 25 E CA 2.203 58.574 56.400 -0.048 0.000 0.801 25 E CB -0.138 29.547 29.700 -0.024 0.000 0.750 25 E HN -0.345 7.997 8.360 -0.029 0.000 0.452 26 L N 0.038 121.178 121.223 -0.140 0.000 2.046 26 L HA -0.382 nan 4.340 nan 0.000 0.208 26 L C 1.749 178.519 176.870 -0.166 0.000 1.077 26 L CA 3.289 58.028 54.840 -0.168 0.000 0.747 26 L CB -0.184 41.815 42.059 -0.099 0.000 0.896 26 L HN 0.528 8.585 8.230 -0.093 0.118 0.432 27 G N -1.835 106.899 108.800 -0.111 0.000 2.529 27 G HA2 -0.512 nan 3.960 nan 0.000 0.219 27 G HA3 -0.512 nan 3.960 nan 0.000 0.219 27 G C 0.884 175.722 174.900 -0.104 0.000 1.177 27 G CA 2.347 47.396 45.100 -0.086 0.000 0.773 27 G HN 0.572 8.696 8.290 -0.085 0.115 0.573 28 E N 1.451 121.581 120.200 -0.116 0.000 2.160 28 E HA -0.327 nan 4.350 nan 0.000 0.195 28 E C 1.950 178.384 176.600 -0.277 0.000 0.991 28 E CA 2.495 58.834 56.400 -0.102 0.000 0.810 28 E CB -0.097 29.622 29.700 0.033 0.000 0.742 28 E HN -0.285 7.869 8.360 -0.088 0.153 0.466 29 I N -1.579 118.646 120.570 -0.575 0.000 2.162 29 I HA -0.305 nan 4.170 nan 0.000 0.238 29 I C 1.529 177.492 176.117 -0.257 0.000 1.076 29 I CA 2.904 63.814 61.300 -0.649 0.000 1.353 29 I CB 0.298 37.854 38.000 -0.740 0.000 1.063 29 I HN -0.471 7.374 8.210 -0.608 0.000 0.408 30 L N -3.240 117.868 121.223 -0.191 0.000 2.450 30 L HA -0.223 nan 4.340 nan 0.000 0.224 30 L C 0.861 177.691 176.870 -0.067 0.000 1.149 30 L CA 1.032 55.811 54.840 -0.103 0.000 0.816 30 L CB -0.205 41.803 42.059 -0.084 0.000 0.932 30 L HN 0.055 8.046 8.230 -0.215 0.110 0.449 31 R N -0.190 120.268 120.500 -0.070 0.000 2.637 31 R HA -0.210 nan 4.340 nan 0.000 0.331 31 R C -0.626 175.665 176.300 -0.016 0.000 1.166 31 R CA -0.187 55.894 56.100 -0.032 0.000 0.993 31 R CB -2.029 28.261 30.300 -0.017 0.000 1.012 31 R HN 0.223 8.322 8.270 -0.096 0.113 0.461 32 A N 4.932 127.745 122.820 -0.011 0.000 2.916 32 A HA 0.049 nan 4.320 nan 0.000 0.254 32 A C -0.246 177.344 177.584 0.010 0.000 1.544 32 A CA -0.393 51.644 52.037 0.001 0.000 1.224 32 A CB -0.864 18.134 19.000 -0.003 0.000 1.012 32 A HN 0.034 8.175 8.150 -0.015 0.000 0.636 33 T N 0.475 115.039 114.554 0.017 0.000 2.237 33 T HA -0.315 nan 4.350 nan 0.000 0.187 33 T C 0.755 175.460 174.700 0.008 0.000 1.119 33 T CA 0.687 62.796 62.100 0.015 0.000 2.157 33 T CB -1.070 67.814 68.868 0.026 0.000 0.989 33 T HN 0.003 8.275 8.240 0.027 -0.017 0.409 34 G N 0.000 108.801 108.800 0.002 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 nan 3.960 nan 0.000 0.244 34 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 34 G HN 0.000 8.289 8.290 -0.001 0.000 0.925