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 3mon_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.948 174.900 0.080 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 E N -0.473 119.827 120.200 0.166 0.000 2.425 2 E HA 0.275 4.625 4.350 0.001 0.000 0.258 2 E C -1.304 175.284 176.600 -0.020 0.000 1.151 2 E CA 0.295 56.777 56.400 0.136 0.000 0.958 2 E CB 0.712 30.538 29.700 0.210 0.000 0.968 2 E HN 0.340 nan 8.360 nan 0.000 0.451 3 W N 0.457 121.795 121.300 0.062 0.000 3.256 3 W HA 0.225 4.885 4.660 0.001 0.000 0.324 3 W C -0.550 175.986 176.519 0.029 0.000 1.196 3 W CA -0.391 56.978 57.345 0.039 0.000 1.206 3 W CB 1.324 30.803 29.460 0.032 0.000 1.385 3 W HN 0.416 nan 8.180 nan 0.000 0.522 4 E N 2.069 122.448 120.200 0.300 0.000 2.407 4 E HA 0.557 4.908 4.350 0.001 0.000 0.279 4 E C -1.484 175.209 176.600 0.155 0.000 1.012 4 E CA -0.944 55.561 56.400 0.175 0.000 0.800 4 E CB 1.914 31.672 29.700 0.096 0.000 1.276 4 E HN 0.289 nan 8.360 nan 0.000 0.452 5 I N 1.892 122.524 120.570 0.103 0.000 2.677 5 I HA 0.488 4.659 4.170 0.001 0.000 0.305 5 I C 0.281 176.434 176.117 0.059 0.000 0.988 5 I CA -1.008 60.343 61.300 0.084 0.000 1.260 5 I CB 1.076 39.112 38.000 0.060 0.000 1.410 5 I HN 0.566 nan 8.210 nan 0.000 0.523 6 I N -0.329 120.274 120.570 0.055 0.000 3.074 6 I HA 0.547 4.718 4.170 0.001 0.000 0.310 6 I C -1.265 174.880 176.117 0.045 0.000 1.153 6 I CA -0.920 60.402 61.300 0.036 0.000 0.993 6 I CB 2.240 40.258 38.000 0.029 0.000 1.237 6 I HN 0.296 nan 8.210 nan 0.000 0.443 7 D N 2.608 123.031 120.400 0.038 0.000 2.210 7 D HA 0.379 5.020 4.640 0.001 0.000 0.249 7 D C 0.380 176.723 176.300 0.071 0.000 1.078 7 D CA -0.617 53.410 54.000 0.045 0.000 0.875 7 D CB 1.432 42.250 40.800 0.031 0.000 1.175 7 D HN 0.611 nan 8.370 nan 0.000 0.440 8 I N 1.143 121.754 120.570 0.068 0.000 2.848 8 I HA 0.344 4.514 4.170 0.001 0.000 0.274 8 I C 0.772 176.941 176.117 0.086 0.000 1.049 8 I CA -0.519 60.830 61.300 0.082 0.000 2.038 8 I CB -0.632 37.405 38.000 0.062 0.000 1.403 8 I HN 0.141 nan 8.210 nan 0.000 0.847 9 G N 3.229 112.089 108.800 0.100 0.000 2.535 9 G HA2 0.338 4.298 3.960 0.001 0.000 0.282 9 G HA3 0.338 4.298 3.960 0.001 0.000 0.282 9 G C -1.450 173.520 174.900 0.117 0.000 1.350 9 G CA -1.052 44.106 45.100 0.096 0.000 1.039 9 G HN 0.313 nan 8.290 nan 0.000 0.509 10 P HA -0.100 nan 4.420 nan 0.000 0.231 10 P C 1.215 178.566 177.300 0.085 0.000 1.158 10 P CA 0.625 63.775 63.100 0.082 0.000 0.763 10 P CB 0.086 31.821 31.700 0.059 0.000 0.805 11 F N 1.635 121.593 119.950 0.014 0.000 2.098 11 F HA -0.115 4.412 4.527 0.001 0.000 0.294 11 F C 2.086 177.893 175.800 0.012 0.000 1.107 11 F CA 1.850 59.851 58.000 0.003 0.000 1.234 11 F CB -0.891 38.107 39.000 -0.003 0.000 1.002 11 F HN -0.172 nan 8.300 nan 0.000 0.472 12 T N 0.346 115.057 114.554 0.263 0.000 2.867 12 T HA -0.170 4.181 4.350 0.001 0.000 0.268 12 T C 1.777 176.525 174.700 0.081 0.000 1.057 12 T CA 1.166 63.364 62.100 0.164 0.000 1.136 12 T CB -0.277 68.701 68.868 0.183 0.000 0.874 12 T HN 0.246 nan 8.240 nan 0.000 0.466 13 Q N 1.167 121.024 119.800 0.095 0.000 2.226 13 Q HA -0.007 4.334 4.340 0.001 0.000 0.204 13 Q C 2.150 178.169 176.000 0.031 0.000 0.975 13 Q CA 0.948 56.844 55.803 0.154 0.000 0.866 13 Q CB -0.550 28.283 28.738 0.158 0.000 0.915 13 Q HN 0.434 nan 8.270 nan 0.000 0.440 14 N N 0.545 119.186 118.700 -0.099 0.000 2.084 14 N HA -0.079 4.661 4.740 0.001 0.000 0.190 14 N C 1.707 177.118 175.510 -0.165 0.000 1.030 14 N CA 0.806 53.741 53.050 -0.192 0.000 0.849 14 N CB -0.254 38.055 38.487 -0.296 0.000 1.012 14 N HN 0.168 nan 8.380 nan 0.000 0.423 15 L N -0.277 120.834 121.223 -0.186 0.000 2.362 15 L HA 0.010 4.351 4.340 0.001 0.000 0.219 15 L C 2.208 179.117 176.870 0.065 0.000 1.134 15 L CA 0.919 55.696 54.840 -0.105 0.000 0.807 15 L CB -0.611 41.374 42.059 -0.124 0.000 0.927 15 L HN 0.193 nan 8.230 nan 0.000 0.447 16 G N 0.093 108.972 108.800 0.133 0.000 2.484 16 G HA2 -0.226 3.734 3.960 0.001 0.000 0.215 16 G HA3 -0.226 3.734 3.960 0.001 0.000 0.215 16 G C 1.633 176.670 174.900 0.227 0.000 1.219 16 G CA 0.504 45.834 45.100 0.383 0.000 0.791 16 G HN 0.260 nan 8.290 nan 0.000 0.550 17 K N -0.445 119.769 120.400 -0.309 0.000 2.020 17 K HA -0.157 4.163 4.320 0.001 0.000 0.212 17 K C 2.224 178.764 176.600 -0.100 0.000 1.050 17 K CA 1.583 57.577 56.287 -0.487 0.000 0.929 17 K CB -0.478 31.696 32.500 -0.543 0.000 0.714 17 K HN 0.297 nan 8.250 nan 0.000 0.443 18 F N 1.688 121.543 119.950 -0.158 0.000 2.091 18 F HA -0.297 4.230 4.527 0.001 0.000 0.299 18 F C 2.226 178.002 175.800 -0.040 0.000 1.103 18 F CA 1.685 59.629 58.000 -0.093 0.000 1.228 18 F CB -0.455 38.490 39.000 -0.091 0.000 0.984 18 F HN 0.028 nan 8.300 nan 0.000 0.477 19 A N -0.180 122.832 122.820 0.320 0.000 1.877 19 A HA -0.121 4.199 4.320 0.001 0.000 0.216 19 A C 2.320 179.951 177.584 0.077 0.000 1.186 19 A CA 2.042 54.217 52.037 0.229 0.000 0.620 19 A CB -1.389 17.736 19.000 0.208 0.000 0.822 19 A HN 0.296 nan 8.150 nan 0.000 0.443 20 V N 0.674 120.642 119.914 0.090 0.000 2.261 20 V HA -0.253 3.868 4.120 0.001 0.000 0.246 20 V C 2.245 178.331 176.094 -0.014 0.000 1.047 20 V CA 2.307 64.644 62.300 0.062 0.000 1.015 20 V CB -0.916 30.989 31.823 0.137 0.000 0.642 20 V HN 0.495 nan 8.190 nan 0.000 0.446 21 D N -0.165 120.190 120.400 -0.075 0.000 2.116 21 D HA -0.183 4.458 4.640 0.001 0.000 0.193 21 D C 2.261 178.459 176.300 -0.171 0.000 0.998 21 D CA 1.323 55.247 54.000 -0.126 0.000 0.836 21 D CB -0.273 40.424 40.800 -0.172 0.000 0.951 21 D HN 0.465 nan 8.370 nan 0.000 0.449 22 E N 0.195 120.223 120.200 -0.287 0.000 2.110 22 E HA -0.192 4.158 4.350 0.001 0.000 0.193 22 E C 1.958 178.491 176.600 -0.112 0.000 0.988 22 E CA 0.758 56.987 56.400 -0.285 0.000 0.804 22 E CB 0.028 29.456 29.700 -0.454 0.000 0.745 22 E HN 0.233 nan 8.360 nan 0.000 0.458 23 E N 1.308 121.482 120.200 -0.042 0.000 2.106 23 E HA -0.133 4.218 4.350 0.001 0.000 0.192 23 E C 1.645 178.261 176.600 0.026 0.000 0.984 23 E CA 0.966 57.385 56.400 0.032 0.000 0.806 23 E CB -0.182 29.576 29.700 0.096 0.000 0.750 23 E HN 0.084 nan 8.360 nan 0.000 0.458 24 N N 0.526 119.229 118.700 0.004 0.000 2.364 24 N HA -0.114 4.627 4.740 0.001 0.000 0.183 24 N C 1.220 176.725 175.510 -0.009 0.000 1.022 24 N CA 0.943 53.998 53.050 0.008 0.000 0.883 24 N CB -0.047 38.438 38.487 -0.003 0.000 0.965 24 N HN 0.285 nan 8.380 nan 0.000 0.438 25 K N 0.182 120.563 120.400 -0.031 0.000 2.288 25 K HA 0.086 4.407 4.320 0.001 0.000 0.201 25 K C 1.108 177.696 176.600 -0.020 0.000 1.048 25 K CA 0.702 56.969 56.287 -0.033 0.000 0.956 25 K CB 0.246 32.715 32.500 -0.052 0.000 0.746 25 K HN 0.240 nan 8.250 nan 0.000 0.461 26 I N 0.091 120.655 120.570 -0.011 0.000 3.974 26 I HA 0.126 4.297 4.170 0.001 0.000 0.334 26 I C 0.886 177.004 176.117 0.001 0.000 1.437 26 I CA -0.482 60.815 61.300 -0.005 0.000 1.113 26 I CB 0.642 38.642 38.000 -0.001 0.000 1.063 26 I HN -0.064 nan 8.210 nan 0.000 0.400 27 G N 1.919 110.726 108.800 0.013 0.000 2.524 27 G HA2 -0.209 3.752 3.960 0.001 0.000 0.275 27 G HA3 -0.209 3.752 3.960 0.001 0.000 0.275 27 G C 1.020 175.918 174.900 -0.003 0.000 0.634 27 G CA 0.291 45.410 45.100 0.031 0.000 2.066 27 G HN 0.402 nan 8.290 nan 0.000 0.557 28 Q N -0.060 119.710 119.800 -0.051 0.000 2.197 28 Q HA -0.188 4.153 4.340 0.001 0.000 0.207 28 Q C 1.055 176.912 176.000 -0.238 0.000 0.984 28 Q CA 1.472 57.181 55.803 -0.156 0.000 0.869 28 Q CB -0.173 28.446 28.738 -0.198 0.000 0.906 28 Q HN 0.773 nan 8.270 nan 0.000 0.426 29 Y N -0.774 119.527 120.300 0.003 0.000 2.496 29 Y HA 0.260 4.810 4.550 0.001 0.000 0.313 29 Y C 1.392 177.293 175.900 0.003 0.000 1.184 29 Y CA 0.281 58.383 58.100 0.004 0.000 1.275 29 Y CB 0.023 38.487 38.460 0.007 0.000 1.103 29 Y HN 0.270 nan 8.280 nan 0.000 0.513 30 G N 1.026 109.865 108.800 0.064 0.000 2.779 30 G HA2 -0.345 3.616 3.960 0.001 0.000 0.284 30 G HA3 -0.345 3.616 3.960 0.001 0.000 0.284 30 G C -0.162 174.776 174.900 0.063 0.000 1.326 30 G CA 0.241 45.373 45.100 0.055 0.000 0.983 30 G HN 0.439 nan 8.290 nan 0.000 0.555 31 R N -0.781 119.761 120.500 0.069 0.000 2.643 31 R HA 0.768 5.109 4.340 0.001 0.000 0.269 31 R C -1.743 174.591 176.300 0.056 0.000 1.037 31 R CA -0.616 55.517 56.100 0.056 0.000 0.894 31 R CB 1.065 31.384 30.300 0.033 0.000 1.238 31 R HN 0.798 nan 8.270 nan 0.000 0.459 32 L N 1.686 122.938 121.223 0.049 0.000 2.422 32 L HA 0.527 4.868 4.340 0.001 0.000 0.264 32 L C -0.492 176.404 176.870 0.044 0.000 0.984 32 L CA -1.006 53.856 54.840 0.037 0.000 0.819 32 L CB 2.526 44.594 42.059 0.016 0.000 1.330 32 L HN 0.719 nan 8.230 nan 0.000 0.410 33 T N 1.970 116.550 114.554 0.042 0.000 2.749 33 T HA 0.325 4.676 4.350 0.001 0.000 0.295 33 T C -0.339 174.424 174.700 0.106 0.000 0.936 33 T CA -0.260 61.881 62.100 0.069 0.000 1.060 33 T CB -0.036 68.861 68.868 0.048 0.000 0.904 33 T HN 0.319 nan 8.240 nan 0.000 0.500 34 F N 5.502 125.440 119.950 -0.020 0.000 2.553 34 F HA 0.253 4.781 4.527 0.001 0.000 0.356 34 F C 0.891 176.681 175.800 -0.016 0.000 1.142 34 F CA 0.557 58.545 58.000 -0.020 0.000 1.322 34 F CB 0.578 39.569 39.000 -0.015 0.000 1.126 34 F HN 0.822 nan 8.300 nan 0.000 0.599 35 N N 1.545 119.939 118.700 -0.509 0.000 2.631 35 N HA 0.194 4.935 4.740 0.001 0.000 0.255 35 N C -1.367 173.757 175.510 -0.643 0.000 1.037 35 N CA -0.278 52.532 53.050 -0.400 0.000 0.919 35 N CB 0.396 38.739 38.487 -0.241 0.000 1.708 35 N HN 0.598 nan 8.380 nan 0.000 0.530 36 K N -0.829 119.040 120.400 -0.885 0.000 2.711 36 K HA 0.434 4.755 4.320 0.001 0.000 0.294 36 K C -1.918 174.417 176.600 -0.442 0.000 1.037 36 K CA -0.827 55.098 56.287 -0.603 0.000 0.858 36 K CB 1.589 33.950 32.500 -0.231 0.000 1.521 36 K HN -0.253 nan 8.250 nan 0.000 0.386 37 V N 2.540 122.365 119.914 -0.149 0.000 2.394 37 V HA 0.464 4.584 4.120 0.001 0.000 0.282 37 V C 0.020 176.098 176.094 -0.027 0.000 1.031 37 V CA -0.610 61.668 62.300 -0.038 0.000 0.881 37 V CB 1.002 32.869 31.823 0.073 0.000 0.982 37 V HN 0.679 nan 8.190 nan 0.000 0.451 38 I N 3.125 123.678 120.570 -0.028 0.000 2.947 38 I HA 0.704 4.875 4.170 0.001 0.000 0.314 38 I C 0.061 176.182 176.117 0.006 0.000 1.028 38 I CA -1.167 60.123 61.300 -0.016 0.000 1.077 38 I CB 1.462 39.444 38.000 -0.030 0.000 1.274 38 I HN 0.442 nan 8.210 nan 0.000 0.485 39 R N 2.031 122.536 120.500 0.010 0.000 2.500 39 R HA 0.516 4.856 4.340 0.001 0.000 0.275 39 R C -2.195 174.114 176.300 0.014 0.000 1.051 39 R CA -1.364 54.748 56.100 0.019 0.000 1.088 39 R CB -0.128 30.183 30.300 0.018 0.000 1.063 39 R HN 0.588 nan 8.270 nan 0.000 0.511 40 P HA 0.227 nan 4.420 nan 0.000 0.282 40 P C -1.104 176.225 177.300 0.049 0.000 1.259 40 P CA -0.590 62.529 63.100 0.032 0.000 0.826 40 P CB 1.283 32.998 31.700 0.025 0.000 1.064 41 C N 3.476 122.814 119.300 0.064 0.000 2.344 41 C HA 0.602 5.063 4.460 0.001 0.000 0.326 41 C C -0.117 174.936 174.990 0.104 0.000 1.201 41 C CA -0.526 58.543 59.018 0.085 0.000 1.410 41 C CB -0.316 27.478 27.740 0.089 0.000 2.070 41 C HN 0.706 nan 8.230 nan 0.000 0.445 42 M N 5.234 124.915 119.600 0.135 0.000 2.342 42 M HA 0.546 5.026 4.480 0.001 0.000 0.332 42 M C -0.410 176.003 176.300 0.188 0.000 1.166 42 M CA 0.342 55.765 55.300 0.206 0.000 1.086 42 M CB 0.842 33.587 32.600 0.241 0.000 1.541 42 M HN 0.699 nan 8.290 nan 0.000 0.462 43 K N 2.681 123.181 120.400 0.167 0.000 2.652 43 K HA 0.408 4.729 4.320 0.001 0.000 0.249 43 K C -1.521 174.983 176.600 -0.160 0.000 0.986 43 K CA -0.731 55.564 56.287 0.013 0.000 0.867 43 K CB 1.117 33.620 32.500 0.005 0.000 1.201 43 K HN 0.591 nan 8.250 nan 0.000 0.450 44 K N 2.209 122.340 120.400 -0.449 0.000 2.218 44 K HA 0.295 4.616 4.320 0.001 0.000 0.276 44 K C -0.958 175.381 176.600 -0.435 0.000 1.022 44 K CA -0.200 55.615 56.287 -0.786 0.000 0.946 44 K CB 1.076 32.842 32.500 -1.224 0.000 1.000 44 K HN 0.719 nan 8.250 nan 0.000 0.468 45 T N 4.727 119.048 114.554 -0.387 0.000 2.812 45 T HA 0.428 4.779 4.350 0.001 0.000 0.282 45 T C -0.219 174.200 174.700 -0.467 0.000 0.990 45 T CA -0.634 61.236 62.100 -0.383 0.000 0.960 45 T CB 0.568 69.220 68.868 -0.361 0.000 0.948 45 T HN 0.443 nan 8.240 nan 0.000 0.438 46 I N 2.572 122.874 120.570 -0.447 0.000 2.577 46 I HA 0.565 4.735 4.170 0.001 0.000 0.305 46 I C -0.775 175.049 176.117 -0.489 0.000 0.986 46 I CA -1.000 60.106 61.300 -0.323 0.000 1.189 46 I CB 1.185 39.076 38.000 -0.182 0.000 1.355 46 I HN 0.569 nan 8.210 nan 0.000 0.476 47 Y N 0.421 120.687 120.300 -0.058 0.000 2.662 47 Y HA 0.226 4.776 4.550 0.001 0.000 0.335 47 Y C 0.541 176.424 175.900 -0.029 0.000 1.066 47 Y CA -0.976 57.100 58.100 -0.040 0.000 1.116 47 Y CB 0.653 39.092 38.460 -0.034 0.000 1.308 47 Y HN 0.461 nan 8.280 nan 0.000 0.502 48 E N 2.606 122.886 120.200 0.133 0.000 2.950 48 E HA -0.043 4.308 4.350 0.001 0.000 0.312 48 E C -1.324 175.313 176.600 0.061 0.000 1.258 48 E CA 0.108 56.549 56.400 0.069 0.000 1.363 48 E CB -1.250 28.482 29.700 0.054 0.000 1.109 48 E HN 0.633 nan 8.360 nan 0.000 0.484 49 N N 1.469 120.205 118.700 0.060 0.000 2.635 49 N HA 0.149 4.890 4.740 0.001 0.000 0.260 49 N C -1.351 174.183 175.510 0.041 0.000 1.078 49 N CA -0.796 52.281 53.050 0.044 0.000 1.012 49 N CB 1.331 39.844 38.487 0.043 0.000 1.677 49 N HN 0.090 nan 8.380 nan 0.000 0.514 50 E N 0.000 120.218 120.200 0.030 0.000 0.000 50 E HA 0.000 4.351 4.350 0.001 0.000 0.000 50 E CA 0.000 56.416 56.400 0.026 0.000 0.000 50 E CB 0.000 29.711 29.700 0.019 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000