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 2jo8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDYEFLKSW TVEDLQKRLL ALDPMMEQEI EEIRQKYQSK RQPILDAIEA DATA SEQUENCE K 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.899 116.575 115.700 -0.040 0.000 2.556 2 S HA 0.023 4.383 4.470 -0.182 0.000 0.280 2 S C -1.806 172.624 174.600 -0.283 0.000 1.141 2 S CA -0.041 58.064 58.200 -0.159 0.000 0.883 2 S CB 2.406 65.550 63.200 -0.094 0.000 1.103 2 S HN -0.083 8.219 8.310 -0.014 0.000 0.453 3 D N 1.343 121.459 120.400 -0.473 0.000 2.457 3 D HA 0.271 4.760 4.640 -0.252 0.000 0.240 3 D C -0.485 175.349 176.300 -0.777 0.000 1.041 3 D CA -0.282 53.464 54.000 -0.423 0.000 0.861 3 D CB 1.536 42.225 40.800 -0.185 0.000 1.394 3 D HN 0.154 8.250 8.370 -0.458 0.000 0.473 4 Y N 0.182 120.462 120.300 -0.033 0.000 2.612 4 Y HA 0.137 4.620 4.550 -0.112 0.000 0.250 4 Y C 0.739 176.580 175.900 -0.099 0.000 1.175 4 Y CA -0.056 58.000 58.100 -0.074 0.000 1.205 4 Y CB 0.903 39.337 38.460 -0.045 0.000 1.201 4 Y HN 0.236 8.503 8.280 -0.020 0.000 0.532 5 E N 1.715 121.917 120.200 0.003 0.000 2.204 5 E HA -0.272 4.063 4.350 -0.024 0.000 0.195 5 E C 1.936 178.466 176.600 -0.116 0.000 0.990 5 E CA 2.774 59.168 56.400 -0.009 0.000 0.821 5 E CB -0.598 29.127 29.700 0.041 0.000 0.750 5 E HN 0.226 8.521 8.360 -0.011 0.058 0.477 6 F N -2.027 117.666 119.950 -0.429 0.000 2.699 6 F HA -0.051 4.217 4.527 -0.432 0.000 0.298 6 F C 1.488 176.717 175.800 -0.950 0.000 1.154 6 F CA 0.807 58.405 58.000 -0.670 0.000 1.457 6 F CB -0.562 37.932 39.000 -0.844 0.000 1.106 6 F HN -0.155 8.175 8.300 0.105 0.032 0.585 7 L N -0.254 120.614 121.223 -0.591 0.000 2.187 7 L HA -0.449 3.413 4.340 -0.797 0.000 0.213 7 L C 2.066 178.831 176.870 -0.175 0.000 1.100 7 L CA 2.877 57.448 54.840 -0.449 0.000 0.765 7 L CB -0.669 41.305 42.059 -0.143 0.000 0.904 7 L HN -0.070 7.756 8.230 -0.362 0.187 0.437 8 K N -2.853 117.438 120.400 -0.182 0.000 2.211 8 K HA -0.219 4.071 4.320 -0.050 0.000 0.204 8 K C 1.105 177.685 176.600 -0.032 0.000 1.047 8 K CA 1.679 57.906 56.287 -0.100 0.000 0.935 8 K CB -0.590 31.821 32.500 -0.148 0.000 0.728 8 K HN -0.658 7.407 8.250 -0.247 0.037 0.452 9 S N -4.079 111.616 115.700 -0.009 0.000 2.540 9 S HA 0.110 4.649 4.470 0.115 0.000 0.218 9 S C -0.156 174.732 174.600 0.480 0.000 0.977 9 S CA 0.051 58.358 58.200 0.177 0.000 0.918 9 S CB 1.093 64.390 63.200 0.162 0.000 0.806 9 S HN -0.236 7.829 8.310 -0.154 0.152 0.496 10 W N 1.669 123.000 121.300 0.051 0.000 2.129 10 W HA -0.036 4.660 4.660 0.060 0.000 0.349 10 W C 0.207 176.749 176.519 0.038 0.000 1.279 10 W CA -0.503 56.876 57.345 0.057 0.000 1.306 10 W CB 0.844 30.350 29.460 0.076 0.000 1.140 10 W HN -0.577 7.637 8.180 0.369 0.188 0.613 11 T N -1.524 113.153 114.554 0.205 0.000 2.856 11 T HA -0.010 4.402 4.350 0.103 0.000 0.306 11 T C 0.957 175.730 174.700 0.123 0.000 1.062 11 T CA -0.894 61.273 62.100 0.112 0.000 1.083 11 T CB 1.208 70.099 68.868 0.038 0.000 0.984 11 T HN 0.285 8.590 8.240 0.110 0.000 0.542 12 V N 3.478 123.442 119.914 0.083 0.000 2.407 12 V HA -0.423 3.748 4.120 0.085 0.000 0.248 12 V C 1.945 178.079 176.094 0.066 0.000 1.055 12 V CA 3.956 66.299 62.300 0.072 0.000 1.049 12 V CB -0.612 31.240 31.823 0.049 0.000 0.662 12 V HN 0.471 8.701 8.190 0.066 0.000 0.455 13 E N -1.084 119.146 120.200 0.051 0.000 2.106 13 E HA -0.265 4.107 4.350 0.036 0.000 0.192 13 E C 2.688 179.318 176.600 0.051 0.000 0.984 13 E CA 3.466 59.890 56.400 0.039 0.000 0.806 13 E CB -0.430 29.282 29.700 0.021 0.000 0.750 13 E HN 0.562 8.948 8.360 0.044 0.001 0.458 14 D N 0.055 120.494 120.400 0.065 0.000 2.123 14 D HA -0.136 4.536 4.640 0.053 0.000 0.200 14 D C 2.323 178.719 176.300 0.161 0.000 0.976 14 D CA 2.862 56.912 54.000 0.084 0.000 0.831 14 D CB -0.028 40.789 40.800 0.027 0.000 0.974 14 D HN -0.613 7.703 8.370 0.065 0.093 0.469 15 L N -1.770 119.571 121.223 0.195 0.000 2.109 15 L HA -0.153 4.324 4.340 0.229 0.000 0.207 15 L C 1.664 178.597 176.870 0.105 0.000 1.086 15 L CA 3.075 58.026 54.840 0.184 0.000 0.760 15 L CB -0.627 41.538 42.059 0.177 0.000 0.910 15 L HN -0.266 8.074 8.230 0.184 0.000 0.437 16 Q N 0.147 119.995 119.800 0.079 0.000 2.084 16 Q HA -0.407 3.960 4.340 0.043 0.000 0.202 16 Q C 2.125 178.151 176.000 0.044 0.000 0.978 16 Q CA 3.751 59.584 55.803 0.051 0.000 0.844 16 Q CB -0.291 28.471 28.738 0.041 0.000 0.898 16 Q HN 0.446 8.659 8.270 0.084 0.108 0.426 17 K N -1.896 118.535 120.400 0.052 0.000 2.209 17 K HA -0.272 4.066 4.320 0.030 0.000 0.204 17 K C 2.956 179.581 176.600 0.042 0.000 1.048 17 K CA 2.564 58.877 56.287 0.042 0.000 0.940 17 K CB -0.593 31.933 32.500 0.042 0.000 0.729 17 K HN -0.511 7.772 8.250 0.061 0.004 0.451 18 R N -0.289 120.245 120.500 0.057 0.000 2.062 18 R HA -0.206 4.148 4.340 0.023 0.000 0.226 18 R C 2.108 178.410 176.300 0.004 0.000 1.125 18 R CA 2.323 58.443 56.100 0.033 0.000 0.966 18 R CB -0.116 30.213 30.300 0.050 0.000 0.861 18 R HN -0.448 7.721 8.270 0.079 0.148 0.433 19 L N -0.442 120.789 121.223 0.013 0.000 1.990 19 L HA -0.339 3.995 4.340 -0.011 0.000 0.213 19 L C 1.901 178.770 176.870 -0.001 0.000 1.072 19 L CA 3.419 58.260 54.840 0.002 0.000 0.755 19 L CB -0.002 42.064 42.059 0.011 0.000 0.889 19 L HN -0.178 8.071 8.230 0.032 0.000 0.432 20 L N -6.078 115.149 121.223 0.007 0.000 2.083 20 L HA -0.065 4.277 4.340 0.002 0.000 0.209 20 L C 2.367 179.237 176.870 0.000 0.000 1.083 20 L CA 2.772 57.614 54.840 0.005 0.000 0.752 20 L CB -0.840 41.224 42.059 0.009 0.000 0.899 20 L HN -0.058 8.180 8.230 0.014 0.000 0.433 21 A N -0.771 122.049 122.820 0.000 0.000 2.066 21 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 21 A C 1.790 179.365 177.584 -0.016 0.000 1.157 21 A CA 2.495 54.529 52.037 -0.004 0.000 0.670 21 A CB -0.666 18.334 19.000 0.001 0.000 0.804 21 A HN -0.499 7.562 8.150 0.005 0.092 0.453 22 L N -3.186 118.022 121.223 -0.024 0.000 2.201 22 L HA -0.261 4.052 4.340 -0.046 0.000 0.212 22 L C 1.390 178.246 176.870 -0.023 0.000 1.105 22 L CA 2.707 57.526 54.840 -0.035 0.000 0.775 22 L CB -1.157 40.876 42.059 -0.042 0.000 0.913 22 L HN -0.047 8.024 8.230 -0.020 0.148 0.440 23 D N -0.509 119.883 120.400 -0.014 0.000 2.075 23 D HA -0.007 4.626 4.640 -0.010 0.000 0.196 23 D C -0.653 175.643 176.300 -0.007 0.000 0.985 23 D CA 4.953 58.947 54.000 -0.009 0.000 0.834 23 D CB -2.279 38.518 40.800 -0.005 0.000 0.987 23 D HN -0.620 7.594 8.370 -0.011 0.149 0.452 24 P HA -0.027 4.392 4.420 -0.001 0.000 0.234 24 P C 0.949 178.246 177.300 -0.004 0.000 1.167 24 P CA 1.857 64.956 63.100 -0.003 0.000 0.763 24 P CB -0.335 31.365 31.700 -0.001 0.000 0.835 25 M N -1.061 118.533 119.600 -0.009 0.000 2.081 25 M HA -0.227 4.248 4.480 -0.008 0.000 0.261 25 M C 1.796 178.091 176.300 -0.009 0.000 1.075 25 M CA 3.124 58.417 55.300 -0.012 0.000 1.133 25 M CB -0.510 32.075 32.600 -0.024 0.000 1.330 25 M HN -0.712 7.388 8.290 -0.013 0.182 0.414 26 M N -2.429 117.164 119.600 -0.011 0.000 2.254 26 M HA -0.241 4.235 4.480 -0.006 0.000 0.265 26 M C 1.807 178.106 176.300 -0.002 0.000 1.066 26 M CA 3.721 59.017 55.300 -0.008 0.000 1.123 26 M CB -0.561 32.032 32.600 -0.011 0.000 1.388 26 M HN -0.546 7.735 8.290 -0.015 0.000 0.425 27 E N -0.036 120.162 120.200 -0.002 0.000 2.031 27 E HA -0.474 3.877 4.350 0.002 0.000 0.193 27 E C 1.851 178.454 176.600 0.005 0.000 0.994 27 E CA 3.400 59.801 56.400 0.001 0.000 0.800 27 E CB -0.047 29.654 29.700 0.001 0.000 0.752 27 E HN 0.009 8.367 8.360 -0.004 0.000 0.447 28 Q N -0.371 119.432 119.800 0.005 0.000 2.061 28 Q HA -0.307 4.039 4.340 0.008 0.000 0.204 28 Q C 2.482 178.489 176.000 0.012 0.000 0.984 28 Q CA 2.760 58.567 55.803 0.008 0.000 0.846 28 Q CB -0.526 28.216 28.738 0.006 0.000 0.902 28 Q HN -0.574 7.698 8.270 0.002 0.000 0.421 29 E N -0.165 120.042 120.200 0.011 0.000 2.051 29 E HA -0.344 4.018 4.350 0.020 0.000 0.192 29 E C 2.749 179.364 176.600 0.024 0.000 0.991 29 E CA 2.853 59.263 56.400 0.017 0.000 0.799 29 E CB -0.127 29.581 29.700 0.014 0.000 0.748 29 E HN -0.732 7.632 8.360 0.007 0.000 0.449 30 I N -0.336 120.245 120.570 0.018 0.000 2.163 30 I HA -0.481 3.703 4.170 0.024 0.000 0.240 30 I C 1.611 177.744 176.117 0.027 0.000 1.081 30 I CA 3.387 64.699 61.300 0.019 0.000 1.353 30 I CB -0.110 37.895 38.000 0.008 0.000 1.054 30 I HN 0.169 8.386 8.210 0.011 0.000 0.407 31 E N -0.428 119.785 120.200 0.021 0.000 2.097 31 E HA -0.513 3.850 4.350 0.023 0.000 0.196 31 E C 2.209 178.828 176.600 0.031 0.000 1.000 31 E CA 3.443 59.857 56.400 0.022 0.000 0.804 31 E CB -0.774 28.936 29.700 0.015 0.000 0.740 31 E HN 0.378 8.747 8.360 0.015 0.000 0.454 32 E N 0.230 120.449 120.200 0.031 0.000 2.051 32 E HA -0.274 4.091 4.350 0.026 0.000 0.192 32 E C 2.359 178.993 176.600 0.057 0.000 0.991 32 E CA 2.826 59.246 56.400 0.033 0.000 0.799 32 E CB 0.010 29.726 29.700 0.026 0.000 0.748 32 E HN -0.515 7.855 8.360 0.026 0.006 0.449 33 I N -0.269 120.351 120.570 0.083 0.000 2.252 33 I HA -0.513 3.768 4.170 0.185 0.000 0.245 33 I C 2.100 178.332 176.117 0.191 0.000 1.102 33 I CA 3.963 65.362 61.300 0.165 0.000 1.385 33 I CB -0.303 37.792 38.000 0.159 0.000 1.064 33 I HN -0.452 7.724 8.210 0.065 0.073 0.414 34 R N -0.838 119.725 120.500 0.104 0.000 2.083 34 R HA -0.410 3.982 4.340 0.087 0.000 0.237 34 R C 2.923 179.277 176.300 0.091 0.000 1.137 34 R CA 3.809 59.959 56.100 0.083 0.000 0.951 34 R CB -0.431 29.894 30.300 0.041 0.000 0.851 34 R HN 0.276 8.590 8.270 0.074 0.000 0.434 35 Q N -1.515 118.325 119.800 0.067 0.000 2.016 35 Q HA -0.242 4.123 4.340 0.042 0.000 0.200 35 Q C 2.165 178.193 176.000 0.047 0.000 0.978 35 Q CA 2.913 58.745 55.803 0.047 0.000 0.833 35 Q CB -0.222 28.533 28.738 0.028 0.000 0.895 35 Q HN 0.030 8.334 8.270 0.058 0.000 0.427 36 K N 0.623 121.048 120.400 0.041 0.000 2.009 36 K HA -0.373 3.927 4.320 -0.034 0.000 0.210 36 K C 2.466 179.045 176.600 -0.035 0.000 1.049 36 K CA 3.367 59.641 56.287 -0.022 0.000 0.929 36 K CB -0.401 32.062 32.500 -0.062 0.000 0.714 36 K HN 0.204 8.377 8.250 0.052 0.107 0.440 37 Y N -1.092 119.208 120.300 -0.000 0.000 2.293 37 Y HA -0.388 4.162 4.550 0.000 0.000 0.291 37 Y C 2.443 178.343 175.900 -0.000 0.000 1.137 37 Y CA 3.435 61.535 58.100 -0.000 0.000 1.202 37 Y CB -0.278 38.182 38.460 -0.000 0.000 0.990 37 Y HN 0.266 8.611 8.280 0.286 0.107 0.537 38 Q N 0.230 120.116 119.800 0.142 0.000 2.050 38 Q HA -0.443 3.947 4.340 0.083 0.000 0.202 38 Q C 2.171 178.201 176.000 0.051 0.000 0.980 38 Q CA 2.920 58.772 55.803 0.080 0.000 0.840 38 Q CB -1.056 27.714 28.738 0.055 0.000 0.898 38 Q HN -0.111 8.140 8.270 0.139 0.102 0.424 39 S N -0.673 115.044 115.700 0.029 0.000 2.374 39 S HA -0.333 4.141 4.470 0.007 0.000 0.227 39 S C 1.465 176.065 174.600 0.001 0.000 1.037 39 S CA 3.363 61.566 58.200 0.004 0.000 1.024 39 S CB -0.100 63.090 63.200 -0.015 0.000 0.861 39 S HN 0.062 8.391 8.310 0.030 0.000 0.456 40 K N -2.241 118.157 120.400 -0.002 0.000 2.155 40 K HA -0.109 4.202 4.320 -0.015 0.000 0.203 40 K C 1.720 178.343 176.600 0.038 0.000 1.052 40 K CA 2.309 58.596 56.287 0.000 0.000 0.948 40 K CB 0.189 32.670 32.500 -0.031 0.000 0.728 40 K HN -0.658 7.498 8.250 -0.007 0.089 0.448 41 R N -0.820 119.718 120.500 0.063 0.000 2.119 41 R HA -0.186 4.188 4.340 0.057 0.000 0.222 41 R C 2.035 178.356 176.300 0.034 0.000 1.088 41 R CA 2.472 58.606 56.100 0.057 0.000 0.984 41 R CB 0.131 30.472 30.300 0.068 0.000 0.884 41 R HN -0.122 8.095 8.270 0.078 0.100 0.447 42 Q N -0.333 119.484 119.800 0.028 0.000 2.029 42 Q HA -0.179 4.172 4.340 0.018 0.000 0.209 42 Q C -0.701 175.307 176.000 0.014 0.000 0.999 42 Q CA 4.787 60.601 55.803 0.018 0.000 0.857 42 Q CB -2.060 26.687 28.738 0.015 0.000 0.926 42 Q HN 0.352 8.641 8.270 0.032 0.000 0.415 43 P HA -0.089 4.335 4.420 0.007 0.000 0.222 43 P C 1.623 178.929 177.300 0.010 0.000 1.147 43 P CA 2.398 65.503 63.100 0.008 0.000 0.790 43 P CB -0.655 31.048 31.700 0.005 0.000 0.780 44 I N -1.414 119.165 120.570 0.014 0.000 2.286 44 I HA -0.440 3.737 4.170 0.013 0.000 0.245 44 I C 1.693 177.817 176.117 0.013 0.000 1.104 44 I CA 3.474 64.783 61.300 0.015 0.000 1.397 44 I CB -0.274 37.739 38.000 0.022 0.000 1.072 44 I HN -0.570 7.491 8.210 0.018 0.160 0.417 45 L N -0.838 120.393 121.223 0.013 0.000 2.027 45 L HA -0.448 3.898 4.340 0.010 0.000 0.206 45 L C 1.949 178.824 176.870 0.008 0.000 1.074 45 L CA 3.371 58.218 54.840 0.011 0.000 0.745 45 L CB -1.017 41.049 42.059 0.011 0.000 0.898 45 L HN -0.565 7.675 8.230 0.016 0.000 0.433 46 D N -1.028 119.376 120.400 0.008 0.000 2.149 46 D HA -0.328 4.316 4.640 0.006 0.000 0.198 46 D C 1.307 177.611 176.300 0.005 0.000 0.990 46 D CA 3.304 57.308 54.000 0.006 0.000 0.839 46 D CB -0.000 40.803 40.800 0.006 0.000 0.948 46 D HN -0.132 8.243 8.370 0.009 0.000 0.460 47 A N -1.637 121.186 122.820 0.006 0.000 1.855 47 A HA -0.174 4.149 4.320 0.004 0.000 0.215 47 A C 2.446 180.033 177.584 0.005 0.000 1.191 47 A CA 2.549 54.589 52.037 0.005 0.000 0.613 47 A CB -0.270 18.733 19.000 0.006 0.000 0.829 47 A HN -0.472 7.487 8.150 0.007 0.196 0.442 48 I N -1.380 119.193 120.570 0.006 0.000 2.361 48 I HA -0.416 3.757 4.170 0.005 0.000 0.251 48 I C 2.046 178.165 176.117 0.004 0.000 1.133 48 I CA 2.954 64.257 61.300 0.005 0.000 1.413 48 I CB 0.199 38.203 38.000 0.006 0.000 1.073 48 I HN -0.166 8.049 8.210 0.007 0.000 0.424 49 E N -0.370 119.833 120.200 0.005 0.000 2.418 49 E HA -0.194 4.158 4.350 0.004 0.000 0.197 49 E C 0.286 176.888 176.600 0.003 0.000 1.026 49 E CA 1.989 58.391 56.400 0.004 0.000 0.862 49 E CB -0.534 29.169 29.700 0.004 0.000 0.799 49 E HN -0.144 8.198 8.360 0.005 0.021 0.518 50 A N -3.439 119.383 122.820 0.003 0.000 2.465 50 A HA 0.070 4.391 4.320 0.003 0.000 0.255 50 A C -0.828 176.757 177.584 0.003 0.000 1.274 50 A CA 0.119 52.157 52.037 0.003 0.000 0.920 50 A CB 0.801 19.803 19.000 0.003 0.000 1.033 50 A HN -0.378 7.575 8.150 0.004 0.199 0.516 51 K N 0.000 120.402 120.400 0.003 0.000 2.780 51 K HA 0.000 4.321 4.320 0.002 0.000 0.191 51 K CA 0.000 56.289 56.287 0.003 0.000 0.838 51 K CB 0.000 32.502 32.500 0.003 0.000 1.064 51 K HN 0.000 8.200 8.250 0.003 0.051 0.543